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 1s4o_1_A DATA FIRST_RESID 104 DATA SEQUENCE KTTMDYITPS FXXXXGKPKA 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 0.000 176.668 176.600 0.113 0.000 0.988 104 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 104 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 105 T N -0.408 114.199 114.554 0.090 0.000 2.726 105 T HA 0.094 4.443 4.350 -0.001 0.000 0.294 105 T C 1.457 176.292 174.700 0.224 0.000 1.013 105 T CA 0.021 62.207 62.100 0.143 0.000 0.996 105 T CB 0.816 69.732 68.868 0.081 0.000 1.016 105 T HN 0.374 nan 8.240 nan 0.000 0.529 106 T N 1.091 115.738 114.554 0.154 0.000 2.665 106 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 106 T C 2.091 176.856 174.700 0.108 0.000 1.035 106 T CA 1.369 63.529 62.100 0.100 0.000 1.151 106 T CB -0.353 68.505 68.868 -0.016 0.000 0.862 106 T HN 0.407 nan 8.240 nan 0.000 0.438 107 M N 1.538 121.173 119.600 0.058 0.000 2.202 107 M HA -0.081 4.398 4.480 -0.001 0.000 0.262 107 M C 1.804 178.092 176.300 -0.020 0.000 1.063 107 M CA 1.106 56.415 55.300 0.015 0.000 1.097 107 M CB -1.185 31.436 32.600 0.036 0.000 1.382 107 M HN 0.205 nan 8.290 nan 0.000 0.413 108 D N -0.851 119.543 120.400 -0.010 0.000 2.182 108 D HA -0.178 4.461 4.640 -0.001 0.000 0.201 108 D C 1.750 177.920 176.300 -0.217 0.000 0.986 108 D CA 1.298 55.226 54.000 -0.121 0.000 0.847 108 D CB -0.227 40.472 40.800 -0.168 0.000 0.942 108 D HN 0.427 nan 8.370 nan 0.000 0.467 109 Y N 0.184 120.406 120.300 -0.130 0.000 2.516 109 Y HA 0.083 4.632 4.550 -0.001 0.000 0.291 109 Y C 2.261 178.013 175.900 -0.248 0.000 1.131 109 Y CA 0.319 58.323 58.100 -0.161 0.000 1.281 109 Y CB 0.073 38.443 38.460 -0.150 0.000 1.013 109 Y HN -0.016 nan 8.280 nan 0.000 0.554 110 I N -1.436 119.028 120.570 -0.177 0.000 3.039 110 I HA -0.140 4.030 4.170 -0.001 0.000 0.270 110 I C 2.388 178.096 176.117 -0.681 0.000 1.150 110 I CA 1.068 62.107 61.300 -0.435 0.000 1.448 110 I CB -0.484 37.258 38.000 -0.430 0.000 1.197 110 I HN 0.132 nan 8.210 nan 0.000 0.450 111 T N -0.344 113.941 114.554 -0.447 0.000 2.778 111 T HA -0.105 4.245 4.350 -0.001 0.000 0.269 111 T C -0.488 174.082 174.700 -0.217 0.000 1.050 111 T CA 1.067 62.983 62.100 -0.306 0.000 1.137 111 T CB -1.855 67.003 68.868 -0.016 0.000 0.860 111 T HN 0.146 nan 8.240 nan 0.000 0.468 112 P HA -0.085 nan 4.420 nan 0.000 0.215 112 P C 2.016 179.253 177.300 -0.105 0.000 1.153 112 P CA 1.728 64.754 63.100 -0.123 0.000 0.853 112 P CB -0.345 31.276 31.700 -0.131 0.000 0.788 113 S N -2.485 113.076 115.700 -0.232 0.000 2.595 113 S HA -0.040 4.429 4.470 -0.001 0.000 0.235 113 S C 0.651 175.307 174.600 0.094 0.000 0.974 113 S CA 0.307 58.417 58.200 -0.151 0.000 0.942 113 S CB -1.107 61.875 63.200 -0.364 0.000 0.766 113 S HN -0.165 nan 8.310 nan 0.000 0.536 120 K N 2.390 122.849 120.400 0.098 0.000 2.201 120 K HA 0.504 4.823 4.320 -0.001 0.000 0.278 120 K C -2.047 174.658 176.600 0.175 0.000 1.027 120 K CA -1.693 54.671 56.287 0.129 0.000 0.909 120 K CB 1.314 33.877 32.500 0.106 0.000 1.062 120 K HN 0.009 nan 8.250 nan 0.000 0.465 121 P HA 0.001 nan 4.420 nan 0.000 0.268 121 P C -1.300 176.164 177.300 0.274 0.000 1.205 121 P CA 0.086 63.330 63.100 0.240 0.000 0.771 121 P CB 0.522 32.270 31.700 0.080 0.000 0.858 122 K N 1.858 122.447 120.400 0.314 0.000 2.262 122 K HA 0.544 4.863 4.320 -0.001 0.000 0.288 122 K C 0.049 176.802 176.600 0.255 0.000 1.090 122 K CA -0.208 56.272 56.287 0.321 0.000 0.918 122 K CB 0.513 33.190 32.500 0.295 0.000 1.139 122 K HN 0.547 nan 8.250 nan 0.000 0.462 123 A N 1.915 124.685 122.820 -0.084 0.000 2.569 123 A HA 0.789 5.109 4.320 -0.001 0.000 0.290 123 A C -1.010 175.944 177.584 -1.051 0.000 1.136 123 A CA -0.786 50.803 52.037 -0.747 0.000 0.710 123 A CB 1.177 19.080 19.000 -1.828 0.000 1.303 123 A HN 0.883 nan 8.150 nan 0.000 0.413 124 C N -2.021 116.613 119.300 -1.110 0.000 3.311 124 C HA 0.844 5.303 4.460 -0.001 0.000 0.325 124 C C -1.456 173.193 174.990 -0.569 0.000 1.352 124 C CA -1.180 57.331 59.018 -0.846 0.000 1.308 124 C CB -0.081 27.094 27.740 -0.941 0.000 1.619 124 C HN 0.835 nan 8.230 nan 0.000 0.469 125 Y N 0.365 120.419 120.300 -0.410 0.000 2.335 125 Y HA 0.681 5.231 4.550 -0.001 0.000 0.323 125 Y C 0.513 176.178 175.900 -0.390 0.000 1.224 125 Y CA -0.450 57.294 58.100 -0.594 0.000 1.241 125 Y CB 1.345 38.840 38.460 -1.608 0.000 1.235 125 Y HN 0.766 nan 8.280 nan 0.000 0.492 126 V N 1.944 121.856 119.914 -0.003 0.000 2.760 126 V HA 0.651 4.771 4.120 -0.001 0.000 0.309 126 V C -1.083 175.102 176.094 0.150 0.000 1.077 126 V CA -0.233 62.132 62.300 0.109 0.000 0.910 126 V CB 2.181 34.139 31.823 0.225 0.000 1.008 126 V HN 0.846 nan 8.190 nan 0.000 0.424 127 T N 7.423 122.087 114.554 0.183 0.000 2.949 127 T HA 0.450 4.799 4.350 -0.001 0.000 0.300 127 T C -1.029 173.857 174.700 0.310 0.000 0.988 127 T CA -0.207 62.058 62.100 0.275 0.000 0.993 127 T CB 1.182 70.293 68.868 0.405 0.000 0.984 127 T HN 0.717 nan 8.240 nan 0.000 0.442 128 L N 5.693 127.072 121.223 0.260 0.000 2.264 128 L HA 0.900 5.239 4.340 -0.001 0.000 0.289 128 L C -0.728 176.288 176.870 0.244 0.000 1.044 128 L CA -0.235 54.745 54.840 0.234 0.000 0.807 128 L CB 0.860 43.049 42.059 0.217 0.000 1.192 128 L HN 0.491 nan 8.230 nan 0.000 0.425 129 V N 5.733 125.795 119.914 0.247 0.000 3.178 129 V HA 0.611 4.731 4.120 -0.001 0.000 0.302 129 V C -0.749 175.396 176.094 0.086 0.000 1.262 129 V CA -0.808 61.640 62.300 0.246 0.000 1.030 129 V CB 2.544 34.630 31.823 0.439 0.000 1.074 129 V HN 0.884 nan 8.190 nan 0.000 0.438 130 R N 2.922 123.464 120.500 0.070 0.000 2.536 130 R HA 0.465 4.804 4.340 -0.001 0.000 0.279 130 R C 0.982 177.264 176.300 -0.029 0.000 1.001 130 R CA -0.598 55.472 56.100 -0.050 0.000 1.027 130 R CB 0.688 30.989 30.300 0.003 0.000 1.096 130 R HN 0.783 nan 8.270 nan 0.000 0.502 131 N N 1.767 120.370 118.700 -0.162 0.000 2.149 131 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 131 N C 1.413 177.012 175.510 0.149 0.000 1.019 131 N CA 1.789 54.791 53.050 -0.081 0.000 0.857 131 N CB -0.058 38.363 38.487 -0.110 0.000 0.997 131 N HN 0.562 nan 8.380 nan 0.000 0.426 132 K N 1.556 122.005 120.400 0.081 0.000 2.569 132 K HA 0.030 4.349 4.320 -0.001 0.000 0.193 132 K C 0.996 177.669 176.600 0.122 0.000 1.026 132 K CA 0.675 57.018 56.287 0.094 0.000 1.093 132 K CB -0.501 32.033 32.500 0.057 0.000 0.849 132 K HN 0.421 nan 8.250 nan 0.000 0.509 133 E N -0.482 119.826 120.200 0.180 0.000 2.624 133 E HA 0.119 4.469 4.350 -0.001 0.000 0.210 133 E C 1.151 177.864 176.600 0.188 0.000 0.997 133 E CA -0.300 56.205 56.400 0.175 0.000 0.999 133 E CB 0.257 30.072 29.700 0.192 0.000 1.040 133 E HN 0.307 nan 8.360 nan 0.000 0.469 134 L N 1.621 122.961 121.223 0.196 0.000 1.990 134 L HA -0.242 4.098 4.340 -0.001 0.000 0.213 134 L C 1.843 178.684 176.870 -0.048 0.000 1.072 134 L CA 2.055 56.914 54.840 0.032 0.000 0.755 134 L CB -0.123 41.927 42.059 -0.016 0.000 0.889 134 L HN -0.047 nan 8.230 nan 0.000 0.432 135 K N -0.852 119.544 120.400 -0.008 0.000 2.097 135 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 135 K C 1.945 178.547 176.600 0.003 0.000 1.049 135 K CA 1.200 57.475 56.287 -0.020 0.000 0.933 135 K CB -0.648 31.850 32.500 -0.003 0.000 0.717 135 K HN 0.585 nan 8.250 nan 0.000 0.442 136 G N 1.219 110.045 108.800 0.043 0.000 2.448 136 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 136 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 136 G C 1.388 176.336 174.900 0.081 0.000 1.135 136 G CA 0.015 45.157 45.100 0.071 0.000 0.784 136 G HN 0.120 nan 8.290 nan 0.000 0.543 137 L N 0.003 121.262 121.223 0.059 0.000 2.072 137 L HA 0.145 4.484 4.340 -0.001 0.000 0.205 137 L C 2.790 179.632 176.870 -0.046 0.000 1.079 137 L CA 0.754 55.623 54.840 0.047 0.000 0.752 137 L CB -0.163 41.906 42.059 0.017 0.000 0.906 137 L HN 0.194 nan 8.230 nan 0.000 0.436 138 L N -0.940 120.212 121.223 -0.117 0.000 2.083 138 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 138 L C 2.783 179.608 176.870 -0.074 0.000 1.083 138 L CA 1.447 56.196 54.840 -0.152 0.000 0.752 138 L CB -0.552 41.406 42.059 -0.167 0.000 0.899 138 L HN 0.285 nan 8.230 nan 0.000 0.433 139 S N -0.809 114.883 115.700 -0.013 0.000 2.368 139 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 139 S C 2.198 176.894 174.600 0.160 0.000 1.030 139 S CA 1.738 59.958 58.200 0.034 0.000 0.999 139 S CB -0.034 63.218 63.200 0.086 0.000 0.844 139 S HN 0.400 nan 8.310 nan 0.000 0.459 140 S N 1.328 117.145 115.700 0.196 0.000 2.368 140 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 140 S C 1.752 176.506 174.600 0.257 0.000 1.029 140 S CA 1.361 59.734 58.200 0.288 0.000 0.988 140 S CB -0.445 62.913 63.200 0.263 0.000 0.838 140 S HN 0.535 nan 8.310 nan 0.000 0.462 141 I N 1.393 122.033 120.570 0.118 0.000 2.208 141 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 141 I C 2.528 178.679 176.117 0.057 0.000 1.097 141 I CA 1.264 62.592 61.300 0.047 0.000 1.363 141 I CB -0.284 37.583 38.000 -0.221 0.000 1.051 141 I HN 0.244 nan 8.210 nan 0.000 0.413 142 K N 0.254 120.646 120.400 -0.012 0.000 2.103 142 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 142 K C 2.180 178.748 176.600 -0.053 0.000 1.048 142 K CA 1.718 57.956 56.287 -0.081 0.000 0.930 142 K CB -0.152 32.239 32.500 -0.181 0.000 0.716 142 K HN 0.168 nan 8.250 nan 0.000 0.444 143 Y N -0.082 120.227 120.300 0.015 0.000 2.163 143 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 143 Y C 2.201 178.106 175.900 0.009 0.000 1.136 143 Y CA 1.012 59.123 58.100 0.018 0.000 1.147 143 Y CB -0.402 38.077 38.460 0.031 0.000 0.987 143 Y HN -0.167 nan 8.280 nan 0.000 0.509 144 V N 0.025 120.037 119.914 0.164 0.000 2.343 144 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 144 V C 2.272 178.346 176.094 -0.035 0.000 1.051 144 V CA 1.958 64.233 62.300 -0.042 0.000 1.036 144 V CB -0.452 31.226 31.823 -0.242 0.000 0.654 144 V HN 0.373 nan 8.190 nan 0.000 0.451 145 E N 0.496 120.713 120.200 0.027 0.000 2.038 145 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 145 E C 2.097 178.703 176.600 0.010 0.000 1.000 145 E CA 1.415 57.827 56.400 0.019 0.000 0.803 145 E CB -0.469 29.241 29.700 0.017 0.000 0.750 145 E HN 0.588 nan 8.360 nan 0.000 0.448 146 N N 0.579 119.285 118.700 0.011 0.000 2.270 146 N HA -0.085 4.654 4.740 -0.001 0.000 0.181 146 N C 1.523 177.053 175.510 0.034 0.000 1.016 146 N CA 0.761 53.817 53.050 0.009 0.000 0.870 146 N CB 0.011 38.493 38.487 -0.009 0.000 0.979 146 N HN 0.044 nan 8.380 nan 0.000 0.431 147 K N 0.166 120.605 120.400 0.064 0.000 2.262 147 K HA 0.207 4.526 4.320 -0.001 0.000 0.200 147 K C 1.609 178.251 176.600 0.070 0.000 1.049 147 K CA 0.260 56.596 56.287 0.080 0.000 0.979 147 K CB 0.836 33.412 32.500 0.127 0.000 0.773 147 K HN 0.257 nan 8.250 nan 0.000 0.474 148 I N -1.438 119.167 120.570 0.058 0.000 5.347 148 I HA -0.015 4.155 4.170 -0.001 0.000 0.346 148 I C 0.968 177.156 176.117 0.119 0.000 1.177 148 I CA 0.185 61.550 61.300 0.108 0.000 1.553 148 I CB 0.484 38.576 38.000 0.154 0.000 1.757 148 I HN -0.141 nan 8.210 nan 0.000 0.603 149 N N 1.768 120.510 118.700 0.069 0.000 2.289 149 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 149 N C 1.586 177.140 175.510 0.074 0.000 1.016 149 N CA 1.370 54.492 53.050 0.122 0.000 0.872 149 N CB 0.137 38.653 38.487 0.049 0.000 0.973 149 N HN 0.206 nan 8.380 nan 0.000 0.433 150 K N 0.521 120.927 120.400 0.010 0.000 2.097 150 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 150 K C 1.724 178.260 176.600 -0.107 0.000 1.050 150 K CA 0.923 57.192 56.287 -0.030 0.000 0.938 150 K CB -0.045 32.431 32.500 -0.039 0.000 0.718 150 K HN 0.329 nan 8.250 nan 0.000 0.442 151 K N -0.276 120.009 120.400 -0.191 0.000 2.062 151 K HA -0.011 4.309 4.320 -0.001 0.000 0.205 151 K C 0.209 176.355 176.600 -0.756 0.000 1.051 151 K CA 0.870 56.839 56.287 -0.530 0.000 0.941 151 K CB 0.106 32.181 32.500 -0.710 0.000 0.719 151 K HN -0.020 nan 8.250 nan 0.000 0.440 152 F N 1.737 121.733 119.950 0.076 0.000 2.691 152 F HA 0.259 4.785 4.527 -0.001 0.000 0.371 152 F C -2.436 173.442 175.800 0.130 0.000 1.159 152 F CA -3.020 55.040 58.000 0.099 0.000 1.174 152 F CB 1.044 40.151 39.000 0.179 0.000 1.419 152 F HN -0.148 nan 8.300 nan 0.000 0.514 153 P HA 0.103 nan 4.420 nan 0.000 0.271 153 P C -1.237 175.983 177.300 -0.132 0.000 1.220 153 P CA 0.270 63.414 63.100 0.073 0.000 0.768 153 P CB 0.954 32.662 31.700 0.013 0.000 0.848 154 Y N 3.028 123.428 120.300 0.167 0.000 2.534 154 Y HA 0.335 4.884 4.550 -0.001 0.000 0.345 154 Y C -2.007 173.937 175.900 0.074 0.000 1.031 154 Y CA -2.289 55.821 58.100 0.017 0.000 1.022 154 Y CB 2.386 40.727 38.460 -0.198 0.000 1.292 154 Y HN 0.312 nan 8.280 nan 0.000 0.459 155 P HA -0.072 nan 4.420 nan 0.000 0.269 155 P C -0.780 176.643 177.300 0.205 0.000 1.215 155 P CA 0.137 63.345 63.100 0.180 0.000 0.780 155 P CB 1.111 32.907 31.700 0.160 0.000 0.898 156 W N 3.902 125.246 121.300 0.075 0.000 2.411 156 W HA 0.342 5.001 4.660 -0.001 0.000 0.317 156 W C -1.573 174.789 176.519 -0.262 0.000 1.030 156 W CA -0.723 56.588 57.345 -0.057 0.000 1.239 156 W CB 1.368 30.768 29.460 -0.099 0.000 1.304 156 W HN 0.008 nan 8.180 nan 0.000 0.437 157 V N 7.688 127.676 119.914 0.123 0.000 2.383 157 V HA 0.293 4.413 4.120 -0.001 0.000 0.275 157 V C -0.440 175.590 176.094 -0.106 0.000 1.036 157 V CA -0.257 62.074 62.300 0.052 0.000 0.889 157 V CB 0.662 32.575 31.823 0.151 0.000 0.985 157 V HN 0.206 nan 8.190 nan 0.000 0.459 158 F N 5.650 125.683 119.950 0.139 0.000 2.444 158 F HA 0.657 5.183 4.527 -0.001 0.000 0.342 158 F C 0.037 176.090 175.800 0.422 0.000 1.121 158 F CA -0.530 57.605 58.000 0.224 0.000 0.997 158 F CB 1.387 40.386 39.000 -0.001 0.000 1.130 158 F HN 0.180 nan 8.300 nan 0.000 0.454 159 L N 3.368 124.924 121.223 0.556 0.000 2.354 159 L HA 0.609 4.948 4.340 -0.001 0.000 0.269 159 L C -0.706 176.201 176.870 0.062 0.000 1.005 159 L CA -0.910 54.098 54.840 0.279 0.000 0.819 159 L CB 2.191 44.298 42.059 0.081 0.000 1.311 159 L HN 0.542 nan 8.230 nan 0.000 0.423 160 N N 0.496 118.956 118.700 -0.400 0.000 2.308 160 N HA 0.125 4.864 4.740 -0.001 0.000 0.283 160 N C -0.194 174.868 175.510 -0.747 0.000 1.105 160 N CA -0.465 52.135 53.050 -0.750 0.000 0.840 160 N CB 2.346 39.926 38.487 -1.511 0.000 1.633 160 N HN 0.725 nan 8.380 nan 0.000 0.476 161 D N 0.372 120.211 120.400 -0.935 0.000 2.317 161 D HA -0.020 4.619 4.640 -0.001 0.000 0.211 161 D C -0.364 175.491 176.300 -0.742 0.000 0.966 161 D CA 1.043 54.381 54.000 -1.103 0.000 0.876 161 D CB 0.812 40.336 40.800 -2.127 0.000 0.927 161 D HN 0.538 nan 8.370 nan 0.000 0.519 162 E N 0.730 120.540 120.200 -0.650 0.000 2.299 162 E HA 0.382 4.731 4.350 -0.001 0.000 0.260 162 E C -2.531 173.755 176.600 -0.523 0.000 0.944 162 E CA -2.387 53.724 56.400 -0.481 0.000 0.815 162 E CB 2.191 31.656 29.700 -0.392 0.000 1.252 162 E HN 0.013 nan 8.360 nan 0.000 0.418 163 P HA 0.086 nan 4.420 nan 0.000 0.275 163 P C -0.846 176.229 177.300 -0.376 0.000 1.227 163 P CA -0.033 62.863 63.100 -0.340 0.000 0.781 163 P CB 0.352 31.941 31.700 -0.185 0.000 0.906 164 F N 1.155 120.941 119.950 -0.273 0.000 2.471 164 F HA 0.119 4.645 4.527 -0.001 0.000 0.353 164 F C 1.874 177.515 175.800 -0.265 0.000 1.113 164 F CA 0.396 58.163 58.000 -0.389 0.000 1.262 164 F CB -0.016 38.714 39.000 -0.450 0.000 1.146 164 F HN 0.258 nan 8.300 nan 0.000 0.578 165 T N -0.838 113.713 114.554 -0.005 0.000 2.828 165 T HA 0.156 4.505 4.350 -0.001 0.000 0.290 165 T C 0.981 175.669 174.700 -0.019 0.000 1.019 165 T CA -0.632 61.462 62.100 -0.011 0.000 1.031 165 T CB 0.974 69.849 68.868 0.013 0.000 1.001 165 T HN 0.595 nan 8.240 nan 0.000 0.531 166 E N -0.086 120.089 120.200 -0.043 0.000 2.150 166 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 166 E C 2.072 178.628 176.600 -0.072 0.000 0.985 166 E CA 1.180 57.536 56.400 -0.072 0.000 0.814 166 E CB -0.134 29.532 29.700 -0.056 0.000 0.752 166 E HN 0.902 nan 8.360 nan 0.000 0.466 167 E N -0.690 119.489 120.200 -0.035 0.000 2.077 167 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 167 E C 1.805 178.370 176.600 -0.059 0.000 0.989 167 E CA 0.916 57.291 56.400 -0.042 0.000 0.800 167 E CB -0.208 29.481 29.700 -0.017 0.000 0.746 167 E HN 0.317 nan 8.360 nan 0.000 0.452 168 F N 1.570 121.414 119.950 -0.177 0.000 2.102 168 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 168 F C 2.134 177.689 175.800 -0.408 0.000 1.105 168 F CA 1.644 59.501 58.000 -0.237 0.000 1.239 168 F CB -0.016 38.889 39.000 -0.158 0.000 0.991 168 F HN -0.126 nan 8.300 nan 0.000 0.474 169 K N -0.028 120.213 120.400 -0.265 0.000 2.057 169 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 169 K C 2.172 178.577 176.600 -0.324 0.000 1.049 169 K CA 1.681 57.585 56.287 -0.639 0.000 0.931 169 K CB -0.343 31.677 32.500 -0.800 0.000 0.714 169 K HN 0.423 nan 8.250 nan 0.000 0.440 170 E N 0.639 120.707 120.200 -0.220 0.000 2.077 170 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 170 E C 1.913 178.409 176.600 -0.174 0.000 0.989 170 E CA 1.054 57.365 56.400 -0.147 0.000 0.800 170 E CB -0.023 29.611 29.700 -0.111 0.000 0.746 170 E HN 0.298 nan 8.360 nan 0.000 0.452 171 A N 0.548 123.226 122.820 -0.237 0.000 1.898 171 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 171 A C 2.387 179.772 177.584 -0.331 0.000 1.181 171 A CA 1.375 53.252 52.037 -0.268 0.000 0.620 171 A CB -0.569 18.248 19.000 -0.304 0.000 0.819 171 A HN 0.230 nan 8.150 nan 0.000 0.442 172 V N -0.396 119.244 119.914 -0.457 0.000 2.358 172 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 172 V C 2.729 178.653 176.094 -0.284 0.000 1.047 172 V CA 2.397 64.387 62.300 -0.517 0.000 1.035 172 V CB -1.180 30.171 31.823 -0.786 0.000 0.658 172 V HN 0.591 nan 8.190 nan 0.000 0.452 173 T N -0.423 114.067 114.554 -0.105 0.000 2.746 173 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 173 T C 1.952 176.615 174.700 -0.062 0.000 1.039 173 T CA 1.879 63.967 62.100 -0.020 0.000 1.142 173 T CB -0.191 68.713 68.868 0.060 0.000 0.866 173 T HN 0.446 nan 8.240 nan 0.000 0.444 174 K N 0.888 121.233 120.400 -0.093 0.000 2.097 174 K HA 0.048 4.368 4.320 -0.001 0.000 0.205 174 K C 2.382 178.925 176.600 -0.095 0.000 1.050 174 K CA 1.097 57.334 56.287 -0.083 0.000 0.938 174 K CB -0.219 32.225 32.500 -0.093 0.000 0.718 174 K HN 0.284 nan 8.250 nan 0.000 0.442 175 A N 0.708 123.443 122.820 -0.141 0.000 2.016 175 A HA 0.075 4.394 4.320 -0.001 0.000 0.217 175 A C 0.676 178.194 177.584 -0.110 0.000 1.162 175 A CA 0.366 52.318 52.037 -0.141 0.000 0.662 175 A CB 0.156 19.035 19.000 -0.201 0.000 0.812 175 A HN 0.098 nan 8.150 nan 0.000 0.450 176 V N 1.414 121.267 119.914 -0.103 0.000 2.432 176 V HA 0.196 4.315 4.120 -0.001 0.000 0.275 176 V C 1.498 177.610 176.094 0.030 0.000 1.043 176 V CA 0.454 62.742 62.300 -0.018 0.000 0.925 176 V CB 1.338 33.164 31.823 0.004 0.000 0.985 176 V HN 0.587 nan 8.190 nan 0.000 0.466 177 S N 2.648 118.382 115.700 0.057 0.000 2.446 177 S HA -0.013 4.457 4.470 -0.001 0.000 0.225 177 S C 1.054 175.697 174.600 0.072 0.000 1.016 177 S CA 0.411 58.639 58.200 0.048 0.000 0.943 177 S CB -0.031 63.189 63.200 0.033 0.000 0.786 177 S HN 0.834 nan 8.310 nan 0.000 0.508 178 S N 0.920 116.694 115.700 0.123 0.000 2.623 178 S HA 0.407 4.877 4.470 -0.001 0.000 0.278 178 S C -0.121 174.561 174.600 0.137 0.000 1.148 178 S CA -0.865 57.414 58.200 0.131 0.000 1.028 178 S CB 0.338 63.650 63.200 0.186 0.000 1.145 178 S HN 0.502 nan 8.310 nan 0.000 0.523 179 E N 0.127 120.409 120.200 0.136 0.000 2.360 179 E HA 0.388 4.737 4.350 -0.001 0.000 0.269 179 E C -0.516 176.179 176.600 0.157 0.000 1.022 179 E CA -0.844 55.632 56.400 0.126 0.000 0.887 179 E CB 0.662 30.433 29.700 0.117 0.000 0.990 179 E HN 0.593 nan 8.360 nan 0.000 0.426 180 V N 1.121 121.089 119.914 0.090 0.000 2.715 180 V HA 0.654 4.774 4.120 -0.001 0.000 0.310 180 V C -0.873 175.160 176.094 -0.101 0.000 1.054 180 V CA -0.927 61.384 62.300 0.018 0.000 0.928 180 V CB 1.702 33.448 31.823 -0.128 0.000 1.007 180 V HN 0.658 nan 8.190 nan 0.000 0.437 181 K N 3.311 123.618 120.400 -0.156 0.000 2.482 181 K HA 0.661 4.981 4.320 -0.001 0.000 0.251 181 K C -1.914 174.577 176.600 -0.183 0.000 0.936 181 K CA -0.272 55.959 56.287 -0.092 0.000 0.791 181 K CB 2.433 34.994 32.500 0.102 0.000 1.213 181 K HN 0.632 nan 8.250 nan 0.000 0.428 182 F N 0.641 120.729 119.950 0.230 0.000 2.458 182 F HA 0.595 5.121 4.527 -0.001 0.000 0.336 182 F C 0.812 176.792 175.800 0.300 0.000 1.114 182 F CA -0.572 57.584 58.000 0.261 0.000 0.987 182 F CB 2.214 41.295 39.000 0.134 0.000 1.130 182 F HN 0.572 nan 8.300 nan 0.000 0.458 183 G N 2.788 111.901 108.800 0.522 0.000 2.612 183 G HA2 0.654 4.613 3.960 -0.001 0.000 0.298 183 G HA3 0.654 4.613 3.960 -0.001 0.000 0.298 183 G C -1.955 173.070 174.900 0.208 0.000 1.336 183 G CA -0.728 44.570 45.100 0.330 0.000 0.953 183 G HN 0.704 nan 8.290 nan 0.000 0.482 184 I N 0.851 121.511 120.570 0.150 0.000 2.525 184 I HA 0.604 4.774 4.170 -0.001 0.000 0.301 184 I C -0.435 175.733 176.117 0.085 0.000 0.992 184 I CA -1.251 60.025 61.300 -0.041 0.000 1.162 184 I CB 1.705 39.639 38.000 -0.110 0.000 1.332 184 I HN 0.481 nan 8.210 nan 0.000 0.458 185 L N 5.790 126.965 121.223 -0.079 0.000 2.360 185 L HA 0.739 5.078 4.340 -0.001 0.000 0.271 185 L C -2.534 174.247 176.870 -0.148 0.000 1.057 185 L CA -1.822 53.026 54.840 0.013 0.000 0.803 185 L CB -0.685 41.321 42.059 -0.088 0.000 1.207 185 L HN 0.338 nan 8.230 nan 0.000 0.445 186 P HA 0.111 nan 4.420 nan 0.000 0.266 186 P C 0.069 177.194 177.300 -0.292 0.000 1.195 186 P CA -0.274 62.617 63.100 -0.348 0.000 0.768 186 P CB 0.478 31.788 31.700 -0.650 0.000 0.838 187 K N 2.170 122.434 120.400 -0.226 0.000 2.152 187 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 187 K C 1.328 177.828 176.600 -0.166 0.000 1.048 187 K CA 1.667 57.854 56.287 -0.167 0.000 0.933 187 K CB -0.275 32.143 32.500 -0.137 0.000 0.721 187 K HN 0.467 nan 8.250 nan 0.000 0.447 188 E N -0.283 119.781 120.200 -0.227 0.000 2.338 188 E HA -0.097 4.252 4.350 -0.001 0.000 0.197 188 E C 1.033 177.488 176.600 -0.242 0.000 1.007 188 E CA 0.888 57.172 56.400 -0.193 0.000 0.849 188 E CB -0.219 29.385 29.700 -0.160 0.000 0.774 188 E HN 0.561 nan 8.360 nan 0.000 0.506 189 H N -2.518 116.279 119.070 -0.454 0.000 2.549 189 H HA 0.136 4.692 4.556 -0.001 0.000 0.279 189 H C -0.156 175.112 175.328 -0.100 0.000 1.018 189 H CA -0.345 55.266 56.048 -0.730 0.000 1.175 189 H CB 0.602 30.119 29.762 -0.409 0.000 1.485 189 H HN 0.095 nan 8.280 nan 0.000 0.543 190 W N 2.236 123.401 121.300 -0.225 0.000 1.660 190 W HA 0.216 4.876 4.660 -0.001 0.000 0.312 190 W C -1.335 174.888 176.519 -0.493 0.000 0.987 190 W CA -0.347 56.816 57.345 -0.303 0.000 1.268 190 W CB 0.809 30.069 29.460 -0.335 0.000 1.360 190 W HN 0.036 nan 8.180 nan 0.000 0.352 191 S N 0.766 116.228 115.700 -0.397 0.000 2.597 191 S HA 0.397 4.867 4.470 -0.001 0.000 0.274 191 S C -1.344 173.069 174.600 -0.311 0.000 1.132 191 S CA -0.688 57.259 58.200 -0.423 0.000 0.835 191 S CB 1.325 64.407 63.200 -0.198 0.000 1.092 191 S HN 0.087 nan 8.310 nan 0.000 0.457 192 Y N 1.625 121.818 120.300 -0.179 0.000 2.610 192 Y HA 0.377 4.926 4.550 -0.001 0.000 0.332 192 Y C -1.951 173.694 175.900 -0.425 0.000 1.201 192 Y CA -0.514 57.340 58.100 -0.411 0.000 1.465 192 Y CB -0.116 38.072 38.460 -0.454 0.000 1.283 192 Y HN 0.484 nan 8.280 nan 0.000 0.563 193 P HA 0.059 nan 4.420 nan 0.000 0.274 193 P C 0.190 177.039 177.300 -0.751 0.000 1.237 193 P CA -0.372 62.210 63.100 -0.863 0.000 0.793 193 P CB 0.822 31.484 31.700 -1.730 0.000 0.977 194 E N 0.895 120.766 120.200 -0.549 0.000 2.204 194 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 194 E C 1.079 177.623 176.600 -0.093 0.000 0.990 194 E CA 1.176 57.456 56.400 -0.199 0.000 0.821 194 E CB -1.070 28.633 29.700 0.005 0.000 0.750 194 E HN 0.657 nan 8.360 nan 0.000 0.477 195 W N 0.569 121.884 121.300 0.026 0.000 3.180 195 W HA 0.391 5.051 4.660 -0.000 0.000 0.254 195 W C -0.267 176.284 176.519 0.054 0.000 1.318 195 W CA -0.696 56.677 57.345 0.047 0.000 1.608 195 W CB 0.069 29.572 29.460 0.072 0.000 1.124 195 W HN -0.217 nan 8.180 nan 0.000 0.694 196 I N 3.092 123.543 120.570 -0.198 0.000 2.353 196 I HA 0.073 4.242 4.170 -0.001 0.000 0.293 196 I C 0.029 176.128 176.117 -0.029 0.000 0.992 196 I CA -0.928 60.325 61.300 -0.079 0.000 1.268 196 I CB 0.732 38.522 38.000 -0.351 0.000 1.387 196 I HN 0.004 nan 8.210 nan 0.000 0.478 197 N N 6.110 124.915 118.700 0.175 0.000 2.415 197 N HA 0.080 4.819 4.740 -0.001 0.000 0.250 197 N C 0.767 176.255 175.510 -0.036 0.000 1.127 197 N CA 0.159 53.242 53.050 0.054 0.000 0.945 197 N CB 0.832 39.352 38.487 0.055 0.000 1.196 197 N HN 0.496 nan 8.380 nan 0.000 0.499 198 Q N 1.513 121.181 119.800 -0.220 0.000 2.167 198 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 198 Q C 1.129 177.011 176.000 -0.197 0.000 0.970 198 Q CA 1.444 57.022 55.803 -0.376 0.000 0.855 198 Q CB 0.184 28.598 28.738 -0.540 0.000 0.911 198 Q HN 0.612 nan 8.270 nan 0.000 0.438 199 T N 1.097 115.579 114.554 -0.121 0.000 2.746 199 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 199 T C 1.687 176.357 174.700 -0.050 0.000 1.039 199 T CA 1.382 63.437 62.100 -0.076 0.000 1.142 199 T CB -0.085 68.748 68.868 -0.058 0.000 0.866 199 T HN 0.253 nan 8.240 nan 0.000 0.444 200 K N 1.079 121.452 120.400 -0.045 0.000 2.057 200 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 200 K C 2.497 179.119 176.600 0.037 0.000 1.050 200 K CA 1.181 57.441 56.287 -0.045 0.000 0.935 200 K CB -0.314 32.097 32.500 -0.149 0.000 0.715 200 K HN 0.256 nan 8.250 nan 0.000 0.439 201 A N 1.055 123.936 122.820 0.101 0.000 1.933 201 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 201 A C 2.324 179.957 177.584 0.082 0.000 1.175 201 A CA 1.836 53.967 52.037 0.157 0.000 0.628 201 A CB -0.788 18.248 19.000 0.059 0.000 0.814 201 A HN 0.502 nan 8.150 nan 0.000 0.444 202 A N -0.111 122.715 122.820 0.009 0.000 1.898 202 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 202 A C 1.911 179.510 177.584 0.026 0.000 1.181 202 A CA 1.580 53.626 52.037 0.015 0.000 0.620 202 A CB -0.502 18.488 19.000 -0.018 0.000 0.819 202 A HN 0.642 nan 8.150 nan 0.000 0.442 203 E N -0.190 120.019 120.200 0.016 0.000 2.077 203 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 203 E C 1.873 178.491 176.600 0.030 0.000 0.989 203 E CA 1.067 57.475 56.400 0.014 0.000 0.800 203 E CB -0.255 29.445 29.700 0.000 0.000 0.746 203 E HN 0.525 nan 8.360 nan 0.000 0.452 204 I N 1.258 121.861 120.570 0.055 0.000 2.163 204 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 204 I C 2.363 178.522 176.117 0.070 0.000 1.085 204 I CA 1.440 62.790 61.300 0.083 0.000 1.347 204 I CB -1.023 37.063 38.000 0.144 0.000 1.044 204 I HN 0.121 nan 8.210 nan 0.000 0.408 205 R N 0.680 121.225 120.500 0.076 0.000 2.082 205 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 205 R C 2.412 178.716 176.300 0.008 0.000 1.136 205 R CA 1.760 57.894 56.100 0.055 0.000 0.935 205 R CB -0.538 29.810 30.300 0.080 0.000 0.842 205 R HN 0.376 nan 8.270 nan 0.000 0.430 206 A N 1.300 124.129 122.820 0.013 0.000 1.917 206 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 206 A C 1.827 179.400 177.584 -0.020 0.000 1.182 206 A CA 2.192 54.228 52.037 -0.002 0.000 0.633 206 A CB -0.668 18.334 19.000 0.004 0.000 0.819 206 A HN 0.441 nan 8.150 nan 0.000 0.448 207 D N -0.684 119.708 120.400 -0.013 0.000 2.178 207 D HA 0.094 4.734 4.640 -0.001 0.000 0.202 207 D C 1.564 177.829 176.300 -0.058 0.000 0.974 207 D CA 1.296 55.285 54.000 -0.019 0.000 0.841 207 D CB -0.137 40.666 40.800 0.006 0.000 0.953 207 D HN 0.335 nan 8.370 nan 0.000 0.478 208 A N -0.495 122.262 122.820 -0.105 0.000 2.308 208 A HA 0.567 4.886 4.320 -0.001 0.000 0.217 208 A C 2.067 179.441 177.584 -0.351 0.000 1.216 208 A CA 0.751 52.615 52.037 -0.288 0.000 0.864 208 A CB -0.316 18.436 19.000 -0.414 0.000 0.902 208 A HN 0.251 nan 8.150 nan 0.000 0.499 209 A N 0.531 123.243 122.820 -0.181 0.000 1.884 209 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 209 A C 2.258 179.746 177.584 -0.160 0.000 1.197 209 A CA 2.585 54.538 52.037 -0.140 0.000 0.637 209 A CB -1.130 17.829 19.000 -0.067 0.000 0.827 209 A HN 0.852 nan 8.150 nan 0.000 0.450 210 T N -4.088 110.384 114.554 -0.137 0.000 3.086 210 T HA 0.219 4.568 4.350 -0.001 0.000 0.250 210 T C 1.326 175.953 174.700 -0.122 0.000 1.074 210 T CA 0.348 62.381 62.100 -0.112 0.000 0.988 210 T CB 0.243 69.072 68.868 -0.066 0.000 0.988 210 T HN 0.346 nan 8.240 nan 0.000 0.530 211 K N 0.920 121.204 120.400 -0.193 0.000 2.137 211 K HA 0.172 4.491 4.320 -0.001 0.000 0.202 211 K C 0.057 176.638 176.600 -0.032 0.000 1.052 211 K CA 0.787 57.002 56.287 -0.119 0.000 0.961 211 K CB 0.014 32.449 32.500 -0.109 0.000 0.741 211 K HN 0.738 nan 8.250 nan 0.000 0.452 212 Y N -2.481 117.780 120.300 -0.064 0.000 2.624 212 Y HA 0.414 4.963 4.550 -0.001 0.000 0.334 212 Y C -0.516 175.295 175.900 -0.149 0.000 1.155 212 Y CA -2.214 55.810 58.100 -0.127 0.000 1.046 212 Y CB 0.121 38.527 38.460 -0.090 0.000 1.316 212 Y HN -0.232 nan 8.280 nan 0.000 0.457 213 I N 3.545 124.103 120.570 -0.020 0.000 2.821 213 I HA 0.032 4.202 4.170 -0.001 0.000 0.294 213 I C -0.341 175.658 176.117 -0.196 0.000 1.210 213 I CA 0.762 61.895 61.300 -0.278 0.000 1.430 213 I CB -0.822 36.916 38.000 -0.436 0.000 1.356 213 I HN 0.667 nan 8.210 nan 0.000 0.563 214 Y N 3.518 123.749 120.300 -0.115 0.000 4.798 214 Y HA -0.258 4.291 4.550 -0.001 0.000 0.237 214 Y C 1.836 177.714 175.900 -0.036 0.000 1.017 214 Y CA 0.880 58.873 58.100 -0.178 0.000 2.010 214 Y CB -2.289 35.780 38.460 -0.651 0.000 1.582 214 Y HN 0.691 nan 8.280 nan 0.000 0.621 215 G N 0.107 108.881 108.800 -0.043 0.000 2.469 215 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.220 215 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.220 215 G C 1.739 176.567 174.900 -0.121 0.000 1.136 215 G CA 1.003 45.886 45.100 -0.361 0.000 0.759 215 G HN 0.779 nan 8.290 nan 0.000 0.562 216 G N -0.622 108.145 108.800 -0.055 0.000 3.189 216 G HA2 0.305 4.265 3.960 -0.001 0.000 0.225 216 G HA3 0.305 4.265 3.960 -0.001 0.000 0.225 216 G C 0.511 175.462 174.900 0.085 0.000 1.159 216 G CA 0.585 45.690 45.100 0.008 0.000 0.763 216 G HN 0.435 nan 8.290 nan 0.000 0.549 217 S N 0.151 115.936 115.700 0.141 0.000 2.474 217 S HA 0.197 4.666 4.470 -0.001 0.000 0.276 217 S C 1.159 175.871 174.600 0.186 0.000 1.227 217 S CA -0.341 57.970 58.200 0.185 0.000 1.050 217 S CB 1.509 64.858 63.200 0.249 0.000 0.939 217 S HN 0.470 nan 8.310 nan 0.000 0.490 218 E N 3.605 123.902 120.200 0.163 0.000 2.046 218 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 218 E C 1.978 178.636 176.600 0.098 0.000 0.982 218 E CA 1.435 57.918 56.400 0.139 0.000 0.800 218 E CB -0.188 29.622 29.700 0.183 0.000 0.756 218 E HN 0.837 nan 8.360 nan 0.000 0.449 219 S N -0.322 115.494 115.700 0.194 0.000 2.382 219 S HA -0.227 4.242 4.470 -0.001 0.000 0.228 219 S C 2.032 176.700 174.600 0.113 0.000 1.027 219 S CA 1.026 59.371 58.200 0.242 0.000 0.991 219 S CB -0.750 62.639 63.200 0.315 0.000 0.823 219 S HN 0.477 nan 8.310 nan 0.000 0.469 220 Y N 2.677 122.972 120.300 -0.009 0.000 2.224 220 Y HA -0.044 4.506 4.550 -0.001 0.000 0.289 220 Y C 2.551 178.371 175.900 -0.133 0.000 1.146 220 Y CA 1.597 59.635 58.100 -0.103 0.000 1.182 220 Y CB -0.222 38.139 38.460 -0.166 0.000 0.983 220 Y HN 0.168 nan 8.280 nan 0.000 0.524 221 R N -1.336 119.125 120.500 -0.064 0.000 2.090 221 R HA -0.142 4.198 4.340 -0.001 0.000 0.228 221 R C 2.035 178.050 176.300 -0.475 0.000 1.110 221 R CA 1.244 57.206 56.100 -0.229 0.000 0.973 221 R CB -0.439 29.766 30.300 -0.159 0.000 0.869 221 R HN 0.436 nan 8.270 nan 0.000 0.440 222 H N 0.216 118.997 119.070 -0.482 0.000 2.387 222 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 222 H C 2.048 176.720 175.328 -1.094 0.000 1.090 222 H CA 1.231 56.749 56.048 -0.883 0.000 1.332 222 H CB -0.081 28.801 29.762 -1.466 0.000 1.386 222 H HN 0.135 nan 8.280 nan 0.000 0.516 223 M N 0.467 119.582 119.600 -0.808 0.000 2.117 223 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 223 M C 2.294 178.417 176.300 -0.295 0.000 1.065 223 M CA 1.182 56.216 55.300 -0.445 0.000 1.114 223 M CB -0.899 31.573 32.600 -0.215 0.000 1.361 223 M HN 0.233 nan 8.290 nan 0.000 0.408 224 C N 0.004 119.051 119.300 -0.422 0.000 2.429 224 C HA -0.118 4.342 4.460 -0.001 0.000 0.277 224 C C 2.874 177.638 174.990 -0.378 0.000 1.262 224 C CA 1.153 59.990 59.018 -0.302 0.000 1.733 224 C CB -1.280 26.362 27.740 -0.164 0.000 2.010 224 C HN 0.601 nan 8.230 nan 0.000 0.483 225 R N -0.586 119.551 120.500 -0.605 0.000 2.092 225 R HA -0.166 4.173 4.340 -0.001 0.000 0.231 225 R C 2.255 178.358 176.300 -0.327 0.000 1.119 225 R CA 1.593 57.164 56.100 -0.882 0.000 0.970 225 R CB -0.533 29.352 30.300 -0.693 0.000 0.864 225 R HN 0.627 nan 8.270 nan 0.000 0.440 226 Y N 1.418 121.598 120.300 -0.200 0.000 2.145 226 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 226 Y C 2.205 178.133 175.900 0.046 0.000 1.145 226 Y CA 1.671 59.816 58.100 0.075 0.000 1.148 226 Y CB -0.031 38.559 38.460 0.217 0.000 0.981 226 Y HN 0.101 nan 8.280 nan 0.000 0.507 227 Q N -0.579 119.209 119.800 -0.019 0.000 2.291 227 Q HA -0.110 4.229 4.340 -0.001 0.000 0.205 227 Q C 2.332 178.389 176.000 0.096 0.000 0.970 227 Q CA 1.394 57.201 55.803 0.006 0.000 0.876 227 Q CB -0.226 28.476 28.738 -0.060 0.000 0.935 227 Q HN 0.447 nan 8.270 nan 0.000 0.455 228 S N -0.301 115.342 115.700 -0.096 0.000 2.362 228 S HA 0.005 4.474 4.470 -0.001 0.000 0.221 228 S C 1.719 176.208 174.600 -0.185 0.000 1.032 228 S CA 1.163 59.390 58.200 0.044 0.000 0.973 228 S CB 0.009 63.292 63.200 0.139 0.000 0.849 228 S HN 0.558 nan 8.310 nan 0.000 0.465 229 G N -1.265 106.868 108.800 -1.111 0.000 3.228 229 G HA2 0.373 4.332 3.960 -0.001 0.000 0.245 229 G HA3 0.373 4.332 3.960 -0.001 0.000 0.245 229 G C 0.479 174.007 174.900 -2.286 0.000 1.051 229 G CA -0.147 43.662 45.100 -2.152 0.000 0.809 229 G HN 0.429 nan 8.290 nan 0.000 0.531 230 F N -0.635 118.474 119.950 -1.402 0.000 2.729 230 F HA 0.216 4.742 4.527 -0.001 0.000 0.304 230 F C 1.920 176.888 175.800 -1.386 0.000 1.008 230 F CA -1.075 55.996 58.000 -1.547 0.000 1.188 230 F CB -0.477 37.820 39.000 -1.172 0.000 0.980 230 F HN 0.123 nan 8.300 nan 0.000 0.627 231 F N 1.536 120.744 119.950 -1.237 0.000 2.161 231 F HA -0.205 4.321 4.527 -0.001 0.000 0.300 231 F C 1.940 177.594 175.800 -0.243 0.000 1.089 231 F CA 1.175 58.811 58.000 -0.607 0.000 1.282 231 F CB -1.287 37.500 39.000 -0.354 0.000 1.010 231 F HN 0.198 nan 8.300 nan 0.000 0.485 232 W N 2.528 122.959 121.300 -1.450 0.000 2.961 232 W HA 0.144 4.804 4.660 -0.001 0.000 0.240 232 W C 0.542 176.832 176.519 -0.381 0.000 1.305 232 W CA 0.464 57.159 57.345 -1.083 0.000 1.465 232 W CB -1.212 27.619 29.460 -1.049 0.000 1.135 232 W HN 0.299 nan 8.180 nan 0.000 0.688 233 R N -0.081 120.168 120.500 -0.419 0.000 2.616 233 R HA 0.160 4.499 4.340 -0.001 0.000 0.427 233 R C 0.457 176.748 176.300 -0.015 0.000 1.030 233 R CA -0.472 55.531 56.100 -0.162 0.000 1.133 233 R CB -1.012 29.090 30.300 -0.331 0.000 1.444 233 R HN 0.012 nan 8.270 nan 0.000 0.578 234 H N 1.894 120.960 119.070 -0.006 0.000 2.771 234 H HA -0.002 4.553 4.556 -0.001 0.000 0.364 234 H C 0.438 175.828 175.328 0.104 0.000 1.133 234 H CA 0.750 56.880 56.048 0.138 0.000 1.423 234 H CB 1.636 31.534 29.762 0.227 0.000 1.425 234 H HN 0.231 nan 8.280 nan 0.000 0.606 235 E N 2.996 123.014 120.200 -0.304 0.000 2.160 235 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 235 E C 1.948 178.633 176.600 0.142 0.000 0.991 235 E CA 1.202 57.562 56.400 -0.067 0.000 0.810 235 E CB -0.115 29.498 29.700 -0.144 0.000 0.742 235 E HN 0.722 nan 8.360 nan 0.000 0.466 236 L N 0.117 121.606 121.223 0.445 0.000 2.551 236 L HA -0.012 4.327 4.340 -0.001 0.000 0.228 236 L C 1.470 178.506 176.870 0.277 0.000 1.153 236 L CA 0.263 55.307 54.840 0.341 0.000 0.851 236 L CB -0.026 42.265 42.059 0.387 0.000 0.959 236 L HN 0.246 nan 8.230 nan 0.000 0.451 237 L N -0.582 120.811 121.223 0.283 0.000 2.693 237 L HA 0.050 4.390 4.340 -0.001 0.000 0.235 237 L C 2.204 179.148 176.870 0.124 0.000 1.127 237 L CA 0.197 55.221 54.840 0.307 0.000 0.914 237 L CB -0.147 42.102 42.059 0.316 0.000 1.193 237 L HN 0.377 nan 8.230 nan 0.000 0.502 238 E N 1.667 121.885 120.200 0.031 0.000 2.110 238 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 238 E C 1.443 177.989 176.600 -0.090 0.000 0.988 238 E CA 1.585 57.980 56.400 -0.009 0.000 0.804 238 E CB -0.244 29.454 29.700 -0.004 0.000 0.745 238 E HN 0.693 nan 8.360 nan 0.000 0.458 239 E N -0.063 119.981 120.200 -0.260 0.000 2.478 239 E HA -0.085 4.265 4.350 -0.001 0.000 0.198 239 E C -0.287 176.146 176.600 -0.279 0.000 1.046 239 E CA 0.171 56.385 56.400 -0.310 0.000 0.870 239 E CB -0.194 29.255 29.700 -0.418 0.000 0.818 239 E HN 0.277 nan 8.360 nan 0.000 0.527 240 Y N 0.485 120.810 120.300 0.041 0.000 2.453 240 Y HA 0.271 4.821 4.550 -0.001 0.000 0.326 240 Y C 0.902 176.789 175.900 -0.022 0.000 1.186 240 Y CA -1.366 56.752 58.100 0.029 0.000 1.200 240 Y CB 1.072 39.560 38.460 0.047 0.000 1.247 240 Y HN -0.143 nan 8.280 nan 0.000 0.482 241 D N -0.124 120.344 120.400 0.115 0.000 2.454 241 D HA 0.060 4.699 4.640 -0.001 0.000 0.219 241 D C -0.735 175.324 176.300 -0.402 0.000 1.081 241 D CA 0.638 54.494 54.000 -0.240 0.000 0.867 241 D CB 0.459 41.002 40.800 -0.429 0.000 1.054 241 D HN 0.452 nan 8.370 nan 0.000 0.500 242 W N 0.680 121.972 121.300 -0.013 0.000 2.864 242 W HA 0.470 5.130 4.660 -0.001 0.000 0.343 242 W C -0.651 175.808 176.519 -0.100 0.000 1.109 242 W CA -1.170 56.126 57.345 -0.081 0.000 1.192 242 W CB 0.781 30.108 29.460 -0.221 0.000 1.426 242 W HN -0.209 nan 8.180 nan 0.000 0.529 243 Y N -0.566 119.860 120.300 0.210 0.000 2.571 243 Y HA 0.674 5.224 4.550 -0.001 0.000 0.341 243 Y C -1.743 174.351 175.900 0.324 0.000 1.076 243 Y CA -2.310 55.883 58.100 0.156 0.000 1.029 243 Y CB 1.429 40.060 38.460 0.286 0.000 1.308 243 Y HN 0.520 nan 8.280 nan 0.000 0.461 244 W N 5.987 127.292 121.300 0.008 0.000 2.463 244 W HA 0.530 5.190 4.660 -0.001 0.000 0.316 244 W C -1.154 175.321 176.519 -0.073 0.000 1.004 244 W CA -1.768 55.464 57.345 -0.188 0.000 1.309 244 W CB 1.559 30.883 29.460 -0.225 0.000 1.288 244 W HN 0.941 nan 8.180 nan 0.000 0.423 245 R N 4.140 124.868 120.500 0.380 0.000 2.442 245 R HA 0.462 4.801 4.340 -0.001 0.000 0.291 245 R C -1.378 175.047 176.300 0.208 0.000 1.069 245 R CA 0.172 56.431 56.100 0.264 0.000 1.022 245 R CB 0.811 31.238 30.300 0.211 0.000 0.976 245 R HN 0.235 nan 8.270 nan 0.000 0.443 246 V N 4.584 124.595 119.914 0.161 0.000 2.577 246 V HA 0.302 4.422 4.120 -0.001 0.000 0.303 246 V C -0.469 175.804 176.094 0.299 0.000 1.042 246 V CA -0.764 61.659 62.300 0.206 0.000 0.872 246 V CB 1.847 33.734 31.823 0.107 0.000 0.998 246 V HN 0.871 nan 8.190 nan 0.000 0.423 247 E N 5.398 125.795 120.200 0.328 0.000 2.232 247 E HA 0.516 4.866 4.350 -0.001 0.000 0.264 247 E C -2.571 174.212 176.600 0.305 0.000 0.973 247 E CA -1.950 54.639 56.400 0.314 0.000 0.849 247 E CB 2.219 32.108 29.700 0.316 0.000 1.198 247 E HN 0.434 nan 8.360 nan 0.000 0.407 248 P HA 0.036 nan 4.420 nan 0.000 0.276 248 P C -0.498 176.903 177.300 0.169 0.000 1.252 248 P CA 0.038 63.267 63.100 0.215 0.000 0.802 248 P CB 0.482 32.302 31.700 0.200 0.000 1.035 249 D N -1.708 118.775 120.400 0.140 0.000 2.981 249 D HA -0.155 4.484 4.640 -0.001 0.000 0.223 249 D C 0.099 176.438 176.300 0.066 0.000 1.151 249 D CA 0.882 54.940 54.000 0.097 0.000 0.827 249 D CB -1.155 39.679 40.800 0.056 0.000 1.101 249 D HN 0.226 nan 8.370 nan 0.000 0.426 250 I N 0.549 121.177 120.570 0.096 0.000 2.783 250 I HA 0.310 4.480 4.170 -0.001 0.000 0.312 250 I C 0.533 176.525 176.117 -0.208 0.000 0.988 250 I CA -0.107 61.196 61.300 0.005 0.000 1.182 250 I CB 1.173 39.304 38.000 0.218 0.000 1.368 250 I HN -0.183 nan 8.210 nan 0.000 0.511 251 K N 5.033 125.126 120.400 -0.512 0.000 2.422 251 K HA 0.599 4.918 4.320 -0.001 0.000 0.251 251 K C -1.562 174.565 176.600 -0.788 0.000 0.933 251 K CA -0.667 54.868 56.287 -1.253 0.000 0.798 251 K CB 2.155 33.851 32.500 -1.341 0.000 1.238 251 K HN 0.365 nan 8.250 nan 0.000 0.428 252 L N 3.768 124.567 121.223 -0.706 0.000 2.295 252 L HA 0.314 4.654 4.340 -0.001 0.000 0.281 252 L C -0.116 176.715 176.870 -0.066 0.000 1.018 252 L CA -0.564 54.221 54.840 -0.092 0.000 0.841 252 L CB 0.577 42.725 42.059 0.149 0.000 1.218 252 L HN 0.724 nan 8.230 nan 0.000 0.424 253 Y N 0.952 121.274 120.300 0.037 0.000 2.516 253 Y HA 0.007 4.556 4.550 -0.001 0.000 0.291 253 Y C 0.985 176.902 175.900 0.029 0.000 1.131 253 Y CA -0.124 58.004 58.100 0.046 0.000 1.281 253 Y CB 0.164 38.650 38.460 0.043 0.000 1.013 253 Y HN 0.461 nan 8.280 nan 0.000 0.554 254 c N -0.681 118.026 118.600 0.177 0.000 2.971 254 c HA 0.373 4.942 4.570 -0.001 0.000 0.310 254 c C -0.459 173.677 174.090 0.077 0.000 1.285 254 c CA -1.696 54.679 56.329 0.076 0.000 1.593 254 c CB 1.562 44.085 42.510 0.022 0.000 2.076 254 c HN 0.107 nan 8.230 nan 0.000 0.472 255 D N 0.749 121.178 120.400 0.048 0.000 2.362 255 D HA 0.424 5.064 4.640 -0.001 0.000 0.242 255 D C -0.512 175.818 176.300 0.051 0.000 1.132 255 D CA 0.454 54.487 54.000 0.055 0.000 0.907 255 D CB 0.649 41.476 40.800 0.046 0.000 1.195 255 D HN 0.395 nan 8.370 nan 0.000 0.429 256 I N 1.968 122.568 120.570 0.049 0.000 2.439 256 I HA 0.119 4.288 4.170 -0.001 0.000 0.283 256 I C 0.434 176.593 176.117 0.070 0.000 1.023 256 I CA -0.540 60.749 61.300 -0.019 0.000 1.100 256 I CB 1.133 39.072 38.000 -0.102 0.000 1.238 256 I HN 0.060 nan 8.210 nan 0.000 0.445 257 N N 5.696 124.486 118.700 0.150 0.000 2.251 257 N HA 0.104 4.844 4.740 -0.001 0.000 0.217 257 N C -0.917 174.882 175.510 0.481 0.000 1.124 257 N CA 0.152 53.389 53.050 0.311 0.000 0.843 257 N CB 0.380 39.007 38.487 0.232 0.000 1.024 257 N HN 0.565 nan 8.380 nan 0.000 0.501 258 Y N -2.357 118.024 120.300 0.135 0.000 2.562 258 Y HA 0.453 5.002 4.550 -0.001 0.000 0.345 258 Y C -0.630 174.815 175.900 -0.760 0.000 1.045 258 Y CA -1.708 56.221 58.100 -0.285 0.000 1.028 258 Y CB 0.592 38.952 38.460 -0.166 0.000 1.297 258 Y HN -0.268 nan 8.280 nan 0.000 0.463 259 D N 2.109 121.798 120.400 -1.185 0.000 2.358 259 D HA 0.070 4.710 4.640 -0.001 0.000 0.258 259 D C 1.222 177.284 176.300 -0.396 0.000 1.223 259 D CA 0.277 53.752 54.000 -0.876 0.000 0.886 259 D CB 1.834 42.293 40.800 -0.569 0.000 1.120 259 D HN 0.717 nan 8.370 nan 0.000 0.482 260 V N 3.037 122.607 119.914 -0.573 0.000 2.453 260 V HA -0.150 3.970 4.120 -0.001 0.000 0.247 260 V C 1.924 177.770 176.094 -0.412 0.000 1.048 260 V CA 0.975 62.972 62.300 -0.505 0.000 1.049 260 V CB -1.010 30.261 31.823 -0.920 0.000 0.672 260 V HN 0.362 nan 8.190 nan 0.000 0.457 261 F N 1.330 121.021 119.950 -0.433 0.000 2.102 261 F HA 0.022 4.548 4.527 -0.001 0.000 0.298 261 F C 2.524 177.959 175.800 -0.610 0.000 1.105 261 F CA 2.014 59.596 58.000 -0.696 0.000 1.239 261 F CB -0.966 37.535 39.000 -0.831 0.000 0.991 261 F HN 0.151 nan 8.300 nan 0.000 0.474 262 K N -0.570 119.748 120.400 -0.137 0.000 2.032 262 K HA -0.253 4.066 4.320 -0.001 0.000 0.209 262 K C 2.041 178.563 176.600 -0.130 0.000 1.048 262 K CA 1.815 58.044 56.287 -0.096 0.000 0.927 262 K CB -0.725 31.762 32.500 -0.022 0.000 0.712 262 K HN 0.319 nan 8.250 nan 0.000 0.441 263 W N 0.691 121.868 121.300 -0.204 0.000 2.335 263 W HA -0.232 4.428 4.660 -0.001 0.000 0.311 263 W C 1.713 178.068 176.519 -0.275 0.000 1.213 263 W CA 1.833 59.067 57.345 -0.184 0.000 1.274 263 W CB -0.111 29.324 29.460 -0.042 0.000 1.148 263 W HN 0.038 nan 8.180 nan 0.000 0.498 264 M N 0.084 119.571 119.600 -0.188 0.000 2.080 264 M HA -0.290 4.189 4.480 -0.001 0.000 0.260 264 M C 2.218 178.225 176.300 -0.488 0.000 1.068 264 M CA 2.229 57.294 55.300 -0.392 0.000 1.109 264 M CB -1.756 30.547 32.600 -0.496 0.000 1.342 264 M HN 0.296 nan 8.290 nan 0.000 0.405 265 Q N 0.390 119.881 119.800 -0.515 0.000 2.030 265 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 265 Q C 1.797 177.666 176.000 -0.217 0.000 0.986 265 Q CA 1.469 57.218 55.803 -0.090 0.000 0.843 265 Q CB 0.064 28.790 28.738 -0.020 0.000 0.904 265 Q HN 0.383 nan 8.270 nan 0.000 0.420 266 E N 0.433 120.432 120.200 -0.335 0.000 2.150 266 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 266 E C 1.273 177.562 176.600 -0.519 0.000 0.985 266 E CA 0.806 56.989 56.400 -0.361 0.000 0.814 266 E CB -0.151 29.349 29.700 -0.334 0.000 0.752 266 E HN 0.485 nan 8.360 nan 0.000 0.466 267 N N 1.034 119.271 118.700 -0.770 0.000 2.322 267 N HA -0.027 4.713 4.740 -0.001 0.000 0.194 267 N C -0.581 174.502 175.510 -0.712 0.000 1.126 267 N CA 0.067 52.623 53.050 -0.824 0.000 0.845 267 N CB 0.487 38.161 38.487 -1.355 0.000 0.976 267 N HN 0.191 nan 8.380 nan 0.000 0.475 268 E N 0.645 120.345 120.200 -0.834 0.000 2.297 268 E HA -0.166 4.184 4.350 -0.001 0.000 0.228 268 E C -0.695 175.539 176.600 -0.610 0.000 1.213 268 E CA 0.733 56.343 56.400 -1.316 0.000 0.712 268 E CB -0.793 28.258 29.700 -1.082 0.000 1.202 268 E HN 0.226 nan 8.360 nan 0.000 0.376 269 K N 0.116 120.354 120.400 -0.269 0.000 2.123 269 K HA 0.392 4.712 4.320 -0.001 0.000 0.259 269 K C 0.961 177.768 176.600 0.346 0.000 0.960 269 K CA -0.481 55.815 56.287 0.015 0.000 0.872 269 K CB 2.037 34.504 32.500 -0.056 0.000 1.079 269 K HN -0.064 nan 8.250 nan 0.000 0.440 270 V N 0.697 120.782 119.914 0.285 0.000 2.690 270 V HA 0.071 4.191 4.120 -0.001 0.000 0.240 270 V C -0.153 176.063 176.094 0.203 0.000 1.078 270 V CA 0.475 62.920 62.300 0.241 0.000 1.102 270 V CB -0.021 31.859 31.823 0.095 0.000 0.800 270 V HN 0.650 nan 8.190 nan 0.000 0.479 271 Y N 0.927 121.252 120.300 0.042 0.000 2.331 271 Y HA 0.720 5.270 4.550 -0.001 0.000 0.334 271 Y C 0.111 176.061 175.900 0.084 0.000 0.960 271 Y CA -0.800 57.310 58.100 0.016 0.000 1.130 271 Y CB 1.443 39.866 38.460 -0.061 0.000 1.164 271 Y HN 0.111 nan 8.280 nan 0.000 0.458 272 G N 5.831 114.486 108.800 -0.241 0.000 2.415 272 G HA2 0.559 4.518 3.960 -0.001 0.000 0.327 272 G HA3 0.559 4.518 3.960 -0.001 0.000 0.327 272 G C -1.734 173.144 174.900 -0.037 0.000 1.182 272 G CA -0.580 44.505 45.100 -0.025 0.000 0.924 272 G HN 0.629 nan 8.290 nan 0.000 0.470 273 F N -0.290 119.610 119.950 -0.083 0.000 2.692 273 F HA 0.801 5.327 4.527 -0.001 0.000 0.320 273 F C 0.707 176.511 175.800 0.008 0.000 1.123 273 F CA -0.483 57.544 58.000 0.045 0.000 0.961 273 F CB 1.614 40.573 39.000 -0.068 0.000 1.383 273 F HN 0.510 nan 8.300 nan 0.000 0.483 274 T N -2.087 112.388 114.554 -0.132 0.000 3.115 274 T HA 0.395 4.744 4.350 -0.001 0.000 0.256 274 T C -0.169 174.638 174.700 0.179 0.000 0.970 274 T CA 0.351 62.307 62.100 -0.239 0.000 1.010 274 T CB 0.036 68.460 68.868 -0.740 0.000 1.151 274 T HN 0.459 nan 8.240 nan 0.000 0.479 275 V N 3.261 123.413 119.914 0.397 0.000 2.513 275 V HA 0.769 4.888 4.120 -0.001 0.000 0.299 275 V C -0.239 176.045 176.094 0.317 0.000 1.035 275 V CA -0.600 61.903 62.300 0.339 0.000 0.889 275 V CB 1.675 33.709 31.823 0.352 0.000 0.988 275 V HN 0.793 nan 8.190 nan 0.000 0.440 276 S N 5.297 121.038 115.700 0.068 0.000 2.600 276 S HA 0.929 5.399 4.470 -0.001 0.000 0.300 276 S C -0.848 173.539 174.600 -0.354 0.000 1.087 276 S CA -0.647 57.500 58.200 -0.088 0.000 0.965 276 S CB 2.353 65.566 63.200 0.022 0.000 1.089 276 S HN 0.810 nan 8.310 nan 0.000 0.496 277 I N 0.115 120.336 120.570 -0.580 0.000 2.961 277 I HA 0.374 4.543 4.170 -0.001 0.000 0.303 277 I C -1.878 173.792 176.117 -0.745 0.000 1.505 277 I CA -0.810 60.123 61.300 -0.611 0.000 0.964 277 I CB 1.872 39.604 38.000 -0.447 0.000 1.348 277 I HN 0.923 nan 8.210 nan 0.000 0.508 278 H N 2.737 121.353 119.070 -0.757 0.000 2.620 278 H HA 0.361 4.916 4.556 -0.001 0.000 0.313 278 H C -0.534 174.531 175.328 -0.437 0.000 1.075 278 H CA -0.186 55.479 56.048 -0.640 0.000 1.397 278 H CB 0.937 30.228 29.762 -0.786 0.000 1.446 278 H HN 0.329 nan 8.280 nan 0.000 0.493 279 E N 2.028 122.201 120.200 -0.045 0.000 2.392 279 E HA 0.053 4.402 4.350 -0.001 0.000 0.259 279 E C -1.037 175.502 176.600 -0.102 0.000 1.108 279 E CA -0.385 56.009 56.400 -0.009 0.000 0.916 279 E CB 0.390 30.016 29.700 -0.123 0.000 0.989 279 E HN 0.427 nan 8.360 nan 0.000 0.432 280 Y N 2.474 122.862 120.300 0.148 0.000 2.531 280 Y HA 0.064 4.613 4.550 -0.001 0.000 0.347 280 Y C 1.501 177.421 175.900 0.033 0.000 1.024 280 Y CA 0.222 58.393 58.100 0.119 0.000 1.306 280 Y CB 0.717 39.244 38.460 0.112 0.000 1.149 280 Y HN 0.759 nan 8.280 nan 0.000 0.527 281 E N 2.154 122.433 120.200 0.132 0.000 2.118 281 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 281 E C 2.018 178.671 176.600 0.090 0.000 0.992 281 E CA 1.256 57.706 56.400 0.083 0.000 0.804 281 E CB 0.063 29.796 29.700 0.054 0.000 0.741 281 E HN 0.607 nan 8.360 nan 0.000 0.458 282 V N 0.311 120.273 119.914 0.079 0.000 2.794 282 V HA -0.224 3.895 4.120 -0.001 0.000 0.260 282 V C 2.007 178.038 176.094 -0.106 0.000 1.103 282 V CA 2.358 64.676 62.300 0.030 0.000 1.125 282 V CB -0.441 31.412 31.823 0.051 0.000 0.702 282 V HN 0.393 nan 8.190 nan 0.000 0.494 283 T N 0.360 114.830 114.554 -0.141 0.000 3.035 283 T HA 0.167 4.516 4.350 -0.001 0.000 0.259 283 T C 1.027 175.822 174.700 0.159 0.000 1.078 283 T CA 1.136 63.137 62.100 -0.164 0.000 1.132 283 T CB -0.166 68.648 68.868 -0.091 0.000 0.900 283 T HN 0.755 nan 8.240 nan 0.000 0.480 284 I N -2.397 118.293 120.570 0.201 0.000 3.007 284 I HA 0.396 4.565 4.170 -0.001 0.000 0.333 284 I C -2.427 173.864 176.117 0.291 0.000 1.489 284 I CA -1.825 59.663 61.300 0.314 0.000 0.906 284 I CB 1.110 39.166 38.000 0.092 0.000 1.702 284 I HN -0.224 nan 8.210 nan 0.000 0.548 285 P HA -0.230 nan 4.420 nan 0.000 0.217 285 P C 1.454 178.908 177.300 0.257 0.000 1.158 285 P CA 2.553 65.790 63.100 0.228 0.000 0.887 285 P CB -0.077 31.742 31.700 0.197 0.000 0.792 286 T N -4.960 109.804 114.554 0.349 0.000 3.134 286 T HA 0.205 4.555 4.350 -0.001 0.000 0.260 286 T C 1.502 176.372 174.700 0.283 0.000 1.027 286 T CA -0.313 61.981 62.100 0.323 0.000 0.913 286 T CB -0.774 68.289 68.868 0.326 0.000 1.046 286 T HN -0.042 nan 8.240 nan 0.000 0.553 287 L N -0.358 120.920 121.223 0.093 0.000 2.017 287 L HA 0.026 4.366 4.340 -0.001 0.000 0.208 287 L C 2.384 179.137 176.870 -0.195 0.000 1.073 287 L CA 1.597 56.140 54.840 -0.494 0.000 0.745 287 L CB -0.348 41.208 42.059 -0.839 0.000 0.894 287 L HN 0.544 nan 8.230 nan 0.000 0.432 288 W N 0.776 121.971 121.300 -0.175 0.000 2.354 288 W HA -0.304 4.355 4.660 -0.001 0.000 0.315 288 W C 2.495 178.978 176.519 -0.060 0.000 1.206 288 W CA 1.916 59.167 57.345 -0.157 0.000 1.290 288 W CB -0.284 29.146 29.460 -0.050 0.000 1.152 288 W HN 0.381 nan 8.180 nan 0.000 0.489 289 Q N -0.157 119.687 119.800 0.073 0.000 2.077 289 Q HA -0.231 4.109 4.340 -0.001 0.000 0.206 289 Q C 1.964 177.930 176.000 -0.056 0.000 0.989 289 Q CA 3.048 58.857 55.803 0.010 0.000 0.853 289 Q CB -0.526 28.277 28.738 0.108 0.000 0.907 289 Q HN 0.077 nan 8.270 nan 0.000 0.418 290 T N 0.309 114.853 114.554 -0.017 0.000 2.720 290 T HA -0.117 4.232 4.350 -0.001 0.000 0.268 290 T C 2.024 176.707 174.700 -0.029 0.000 1.037 290 T CA 1.480 63.582 62.100 0.004 0.000 1.144 290 T CB -0.224 68.668 68.868 0.041 0.000 0.864 290 T HN 0.282 nan 8.240 nan 0.000 0.444 291 S N 1.065 116.677 115.700 -0.147 0.000 2.368 291 S HA 0.030 4.500 4.470 -0.001 0.000 0.224 291 S C 2.090 176.578 174.600 -0.188 0.000 1.029 291 S CA 0.818 58.960 58.200 -0.096 0.000 0.988 291 S CB -0.237 62.773 63.200 -0.316 0.000 0.838 291 S HN 0.299 nan 8.310 nan 0.000 0.462 292 M N 1.680 121.017 119.600 -0.439 0.000 2.229 292 M HA -0.036 4.444 4.480 -0.001 0.000 0.264 292 M C 1.272 177.498 176.300 -0.125 0.000 1.063 292 M CA 1.131 56.214 55.300 -0.361 0.000 1.114 292 M CB -1.388 30.943 32.600 -0.447 0.000 1.387 292 M HN 0.159 nan 8.290 nan 0.000 0.420 293 D N -0.147 120.219 120.400 -0.056 0.000 2.144 293 D HA -0.138 4.501 4.640 -0.001 0.000 0.200 293 D C 1.769 178.101 176.300 0.053 0.000 0.978 293 D CA 0.877 54.879 54.000 0.003 0.000 0.833 293 D CB -0.431 40.386 40.800 0.029 0.000 0.961 293 D HN 0.282 nan 8.370 nan 0.000 0.470 294 F N 1.602 121.540 119.950 -0.020 0.000 2.102 294 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 294 F C 1.997 177.816 175.800 0.031 0.000 1.105 294 F CA 1.065 59.090 58.000 0.042 0.000 1.239 294 F CB -0.115 38.978 39.000 0.155 0.000 0.991 294 F HN -0.154 nan 8.300 nan 0.000 0.474 295 I N 0.566 121.111 120.570 -0.042 0.000 2.315 295 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 295 I C 2.193 178.205 176.117 -0.174 0.000 1.117 295 I CA 1.290 62.507 61.300 -0.139 0.000 1.404 295 I CB -1.335 36.651 38.000 -0.023 0.000 1.071 295 I HN 0.230 nan 8.210 nan 0.000 0.419 296 K N 0.800 121.125 120.400 -0.124 0.000 2.097 296 K HA -0.211 4.109 4.320 -0.001 0.000 0.205 296 K C 2.095 178.608 176.600 -0.145 0.000 1.050 296 K CA 1.209 57.431 56.287 -0.108 0.000 0.938 296 K CB -0.067 32.392 32.500 -0.069 0.000 0.718 296 K HN 0.062 nan 8.250 nan 0.000 0.442 297 K N 0.959 121.253 120.400 -0.176 0.000 2.155 297 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 297 K C 0.334 176.753 176.600 -0.301 0.000 1.052 297 K CA 0.971 57.141 56.287 -0.196 0.000 0.948 297 K CB 0.345 32.753 32.500 -0.154 0.000 0.728 297 K HN 0.026 nan 8.250 nan 0.000 0.448 298 N N 1.082 119.514 118.700 -0.447 0.000 2.757 298 N HA 0.129 4.869 4.740 -0.001 0.000 0.296 298 N C -2.383 172.842 175.510 -0.475 0.000 1.874 298 N CA -1.033 51.665 53.050 -0.588 0.000 0.885 298 N CB 1.460 39.414 38.487 -0.888 0.000 1.242 298 N HN 0.151 nan 8.380 nan 0.000 0.488 299 P HA -0.206 nan 4.420 nan 0.000 0.218 299 P C 1.142 178.331 177.300 -0.185 0.000 1.146 299 P CA 1.439 64.421 63.100 -0.197 0.000 0.813 299 P CB 0.392 32.004 31.700 -0.147 0.000 0.778 300 E N -0.682 119.343 120.200 -0.291 0.000 2.268 300 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 300 E C 1.537 178.072 176.600 -0.109 0.000 0.995 300 E CA 1.119 57.385 56.400 -0.224 0.000 0.836 300 E CB -1.275 28.250 29.700 -0.292 0.000 0.763 300 E HN 0.299 nan 8.360 nan 0.000 0.491 301 Y N 0.644 120.831 120.300 -0.188 0.000 2.516 301 Y HA 0.172 4.722 4.550 -0.001 0.000 0.291 301 Y C 1.134 176.986 175.900 -0.080 0.000 1.131 301 Y CA -0.713 57.242 58.100 -0.242 0.000 1.281 301 Y CB -0.303 37.867 38.460 -0.484 0.000 1.013 301 Y HN 0.008 nan 8.280 nan 0.000 0.554 302 L N 1.961 123.258 121.223 0.124 0.000 2.325 302 L HA 0.140 4.479 4.340 -0.001 0.000 0.284 302 L C 0.166 177.105 176.870 0.115 0.000 1.089 302 L CA -0.146 54.788 54.840 0.156 0.000 0.836 302 L CB -0.188 41.919 42.059 0.080 0.000 1.184 302 L HN 0.024 nan 8.230 nan 0.000 0.444 303 D N 3.534 124.020 120.400 0.144 0.000 2.424 303 D HA -0.057 4.582 4.640 -0.001 0.000 0.244 303 D C 0.874 177.215 176.300 0.068 0.000 1.134 303 D CA 0.208 54.266 54.000 0.097 0.000 0.881 303 D CB 1.079 41.941 40.800 0.103 0.000 1.191 303 D HN 0.802 nan 8.370 nan 0.000 0.445 304 E N 2.382 122.610 120.200 0.046 0.000 2.333 304 E HA -0.153 4.197 4.350 -0.001 0.000 0.198 304 E C 0.183 176.803 176.600 0.033 0.000 1.007 304 E CA 0.738 57.157 56.400 0.033 0.000 0.845 304 E CB 0.046 29.759 29.700 0.021 0.000 0.766 304 E HN 0.285 nan 8.360 nan 0.000 0.507 305 N N 1.819 120.541 118.700 0.038 0.000 2.535 305 N HA 0.057 4.796 4.740 -0.001 0.000 0.294 305 N C -0.867 174.667 175.510 0.041 0.000 1.408 305 N CA -0.182 52.887 53.050 0.032 0.000 0.927 305 N CB 0.382 38.883 38.487 0.023 0.000 1.276 305 N HN 0.274 nan 8.380 nan 0.000 0.505 306 N N -0.212 118.521 118.700 0.053 0.000 2.354 306 N HA 0.037 4.777 4.740 -0.001 0.000 0.246 306 N C 0.351 175.898 175.510 0.062 0.000 1.285 306 N CA -0.399 52.689 53.050 0.064 0.000 0.925 306 N CB 0.788 39.321 38.487 0.077 0.000 1.174 306 N HN -0.021 nan 8.380 nan 0.000 0.478 307 L N 0.386 121.655 121.223 0.077 0.000 2.928 307 L HA 0.304 4.643 4.340 -0.001 0.000 0.236 307 L C 1.338 178.296 176.870 0.148 0.000 1.290 307 L CA -0.141 54.759 54.840 0.100 0.000 1.099 307 L CB -0.604 41.525 42.059 0.116 0.000 1.437 307 L HN 0.788 nan 8.230 nan 0.000 0.493 308 M N -0.384 119.288 119.600 0.121 0.000 2.149 308 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 308 M C 2.322 178.699 176.300 0.128 0.000 1.064 308 M CA 2.262 57.648 55.300 0.143 0.000 1.102 308 M CB -0.413 32.263 32.600 0.127 0.000 1.369 308 M HN 0.530 nan 8.290 nan 0.000 0.408 309 S N -0.707 115.053 115.700 0.100 0.000 2.469 309 S HA -0.154 4.316 4.470 -0.001 0.000 0.238 309 S C 1.815 176.462 174.600 0.078 0.000 0.998 309 S CA 0.961 59.201 58.200 0.067 0.000 0.957 309 S CB -1.347 61.880 63.200 0.045 0.000 0.764 309 S HN 0.634 nan 8.310 nan 0.000 0.514 310 F N 2.061 121.999 119.950 -0.021 0.000 2.234 310 F HA 0.310 4.837 4.527 -0.001 0.000 0.296 310 F C 1.662 177.414 175.800 -0.080 0.000 1.089 310 F CA 0.755 58.728 58.000 -0.046 0.000 1.343 310 F CB -0.145 38.852 39.000 -0.004 0.000 1.040 310 F HN 0.144 nan 8.300 nan 0.000 0.498 311 L N -1.113 120.080 121.223 -0.050 0.000 2.375 311 L HA 0.117 4.457 4.340 -0.001 0.000 0.215 311 L C 0.766 177.523 176.870 -0.188 0.000 1.108 311 L CA 0.524 55.301 54.840 -0.105 0.000 0.830 311 L CB -0.413 41.706 42.059 0.099 0.000 0.959 311 L HN 0.113 nan 8.230 nan 0.000 0.457 312 S N -0.842 114.779 115.700 -0.131 0.000 2.536 312 S HA 0.361 4.831 4.470 -0.001 0.000 0.271 312 S C -0.052 174.498 174.600 -0.083 0.000 1.134 312 S CA -0.756 57.355 58.200 -0.147 0.000 0.897 312 S CB 1.216 64.373 63.200 -0.071 0.000 1.094 312 S HN 0.081 nan 8.310 nan 0.000 0.473 313 N N 2.149 120.794 118.700 -0.092 0.000 2.236 313 N HA 0.119 4.858 4.740 -0.001 0.000 0.196 313 N C -0.493 175.001 175.510 -0.026 0.000 1.114 313 N CA 0.242 53.259 53.050 -0.055 0.000 0.859 313 N CB 0.267 38.714 38.487 -0.066 0.000 0.982 313 N HN 0.763 nan 8.380 nan 0.000 0.493 314 D N -0.784 119.605 120.400 -0.018 0.000 2.891 314 D HA 0.148 4.787 4.640 -0.001 0.000 0.332 314 D C -0.677 175.648 176.300 0.042 0.000 1.369 314 D CA -0.841 53.165 54.000 0.010 0.000 0.827 314 D CB -0.915 39.889 40.800 0.007 0.000 1.141 314 D HN -0.208 nan 8.370 nan 0.000 0.464 315 N N 0.465 119.193 118.700 0.047 0.000 2.725 315 N HA -0.128 4.611 4.740 -0.001 0.000 0.251 315 N C 1.228 176.809 175.510 0.119 0.000 1.031 315 N CA 1.170 54.262 53.050 0.071 0.000 0.720 315 N CB -1.190 37.329 38.487 0.054 0.000 0.930 315 N HN 0.653 nan 8.380 nan 0.000 0.543 316 G N -1.307 107.599 108.800 0.176 0.000 2.253 316 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.251 316 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.251 316 G C 1.062 176.210 174.900 0.412 0.000 0.998 316 G CA 0.804 46.111 45.100 0.344 0.000 0.621 316 G HN 0.505 nan 8.290 nan 0.000 0.524 317 K N 0.451 120.991 120.400 0.233 0.000 2.020 317 K HA 0.006 4.326 4.320 -0.001 0.000 0.212 317 K C 1.618 178.392 176.600 0.290 0.000 1.050 317 K CA 1.847 58.267 56.287 0.221 0.000 0.929 317 K CB -0.282 32.287 32.500 0.115 0.000 0.714 317 K HN 0.730 nan 8.250 nan 0.000 0.443 318 T N -3.096 111.514 114.554 0.092 0.000 2.916 318 T HA 0.253 4.602 4.350 -0.001 0.000 0.292 318 T C -1.152 173.182 174.700 -0.611 0.000 1.064 318 T CA -0.969 61.047 62.100 -0.140 0.000 1.011 318 T CB 1.395 70.216 68.868 -0.078 0.000 1.152 318 T HN 0.038 nan 8.240 nan 0.000 0.510 319 Y N 3.005 122.603 120.300 -1.170 0.000 2.313 319 Y HA 0.347 4.896 4.550 -0.001 0.000 0.332 319 Y C 1.112 176.644 175.900 -0.613 0.000 1.071 319 Y CA -1.800 55.521 58.100 -1.298 0.000 1.169 319 Y CB 0.925 38.621 38.460 -1.272 0.000 1.192 319 Y HN 0.851 nan 8.280 nan 0.000 0.487 320 N N 4.923 123.313 118.700 -0.516 0.000 2.461 320 N HA -0.009 4.730 4.740 -0.001 0.000 0.188 320 N C 0.360 175.468 175.510 -0.671 0.000 1.134 320 N CA 0.993 53.763 53.050 -0.466 0.000 0.878 320 N CB -0.258 38.031 38.487 -0.330 0.000 0.972 320 N HN 0.877 nan 8.380 nan 0.000 0.456 321 L N -2.933 117.381 121.223 -1.514 0.000 5.044 321 L HA -0.238 4.102 4.340 -0.001 0.000 0.412 321 L C -0.504 175.808 176.870 -0.929 0.000 0.971 321 L CA -0.046 53.862 54.840 -1.553 0.000 1.411 321 L CB -2.696 38.982 42.059 -0.635 0.000 1.884 321 L HN 0.215 nan 8.230 nan 0.000 0.631 322 c N 1.481 119.547 118.600 -0.890 0.000 2.662 322 c HA 0.504 5.073 4.570 -0.001 0.000 0.420 322 c C 0.789 174.658 174.090 -0.368 0.000 1.314 322 c CA 0.453 56.269 56.329 -0.855 0.000 1.963 322 c CB -0.337 41.329 42.510 -1.406 0.000 2.686 322 c HN 0.480 nan 8.230 nan 0.000 0.609 323 H N 0.099 118.939 119.070 -0.383 0.000 2.981 323 H HA 0.468 5.023 4.556 -0.001 0.000 0.327 323 H C -1.777 173.441 175.328 -0.183 0.000 1.342 323 H CA -1.079 54.843 56.048 -0.211 0.000 1.123 323 H CB 0.266 30.031 29.762 0.006 0.000 1.851 323 H HN 0.376 nan 8.280 nan 0.000 0.531 324 F N 0.135 120.180 119.950 0.158 0.000 2.385 324 F HA 0.232 4.759 4.527 -0.001 0.000 0.336 324 F C 0.351 176.385 175.800 0.389 0.000 1.100 324 F CA -0.736 57.297 58.000 0.055 0.000 1.116 324 F CB 0.596 39.571 39.000 -0.041 0.000 1.166 324 F HN 0.363 nan 8.300 nan 0.000 0.511 325 W N 2.653 124.166 121.300 0.355 0.000 2.251 325 W HA 0.148 4.807 4.660 -0.001 0.000 0.327 325 W C 1.502 178.267 176.519 0.411 0.000 1.361 325 W CA -0.443 57.109 57.345 0.345 0.000 1.234 325 W CB 0.636 30.284 29.460 0.314 0.000 1.212 325 W HN 0.641 nan 8.180 nan 0.000 0.557 326 S N 1.449 117.397 115.700 0.413 0.000 2.496 326 S HA -0.185 4.284 4.470 -0.001 0.000 0.224 326 S C 1.353 176.064 174.600 0.186 0.000 0.996 326 S CA 0.745 59.146 58.200 0.335 0.000 0.927 326 S CB -0.356 62.965 63.200 0.201 0.000 0.774 326 S HN 0.612 nan 8.310 nan 0.000 0.524 327 N N 1.013 119.709 118.700 -0.006 0.000 2.272 327 N HA -0.068 4.672 4.740 -0.001 0.000 0.185 327 N C 0.101 175.724 175.510 0.189 0.000 1.014 327 N CA 0.770 53.809 53.050 -0.018 0.000 0.870 327 N CB -0.481 37.761 38.487 -0.409 0.000 0.975 327 N HN 0.536 nan 8.380 nan 0.000 0.433 328 F N 1.029 121.026 119.950 0.078 0.000 2.403 328 F HA 0.475 5.002 4.527 -0.001 0.000 0.355 328 F C -1.143 174.644 175.800 -0.022 0.000 1.119 328 F CA -1.096 56.858 58.000 -0.077 0.000 1.007 328 F CB 1.108 39.818 39.000 -0.484 0.000 1.194 328 F HN -0.052 nan 8.300 nan 0.000 0.443 329 E N 7.050 126.991 120.200 -0.432 0.000 2.304 329 E HA 0.452 4.801 4.350 -0.001 0.000 0.277 329 E C -1.329 174.840 176.600 -0.718 0.000 0.898 329 E CA -0.638 55.544 56.400 -0.363 0.000 0.764 329 E CB 2.824 32.566 29.700 0.070 0.000 1.216 329 E HN 0.519 nan 8.360 nan 0.000 0.419 330 I N 2.462 122.602 120.570 -0.717 0.000 2.466 330 I HA 0.621 4.790 4.170 -0.001 0.000 0.279 330 I C -0.531 175.345 176.117 -0.402 0.000 1.033 330 I CA -0.376 60.533 61.300 -0.653 0.000 1.123 330 I CB 1.390 38.922 38.000 -0.780 0.000 1.237 330 I HN 0.541 nan 8.210 nan 0.000 0.460 331 A N 5.298 127.808 122.820 -0.516 0.000 2.564 331 A HA 0.571 4.890 4.320 -0.001 0.000 0.288 331 A C -1.243 176.353 177.584 0.020 0.000 1.164 331 A CA -0.731 51.194 52.037 -0.188 0.000 0.712 331 A CB 1.845 20.759 19.000 -0.144 0.000 1.303 331 A HN 0.583 nan 8.150 nan 0.000 0.418 332 N N 0.728 119.385 118.700 -0.071 0.000 2.414 332 N HA 0.243 4.982 4.740 -0.001 0.000 0.256 332 N C 0.582 175.863 175.510 -0.382 0.000 1.029 332 N CA -0.219 52.563 53.050 -0.446 0.000 0.948 332 N CB 0.926 38.971 38.487 -0.737 0.000 1.102 332 N HN 0.578 nan 8.380 nan 0.000 0.496 333 L N 2.923 124.022 121.223 -0.206 0.000 2.265 333 L HA -0.123 4.216 4.340 -0.001 0.000 0.215 333 L C 1.699 178.365 176.870 -0.340 0.000 1.117 333 L CA 0.667 55.420 54.840 -0.145 0.000 0.782 333 L CB -0.220 41.857 42.059 0.031 0.000 0.914 333 L HN 0.538 nan 8.230 nan 0.000 0.441 334 N N 0.028 118.487 118.700 -0.402 0.000 2.512 334 N HA -0.125 4.614 4.740 -0.001 0.000 0.183 334 N C 1.760 177.020 175.510 -0.416 0.000 1.073 334 N CA 0.767 53.603 53.050 -0.356 0.000 0.911 334 N CB 0.077 38.357 38.487 -0.345 0.000 0.964 334 N HN 0.267 nan 8.380 nan 0.000 0.447 335 L N -0.102 120.765 121.223 -0.593 0.000 2.023 335 L HA 0.019 4.358 4.340 -0.001 0.000 0.205 335 L C 1.829 178.310 176.870 -0.647 0.000 1.073 335 L CA 1.460 55.911 54.840 -0.648 0.000 0.745 335 L CB -0.918 40.580 42.059 -0.935 0.000 0.900 335 L HN 0.114 nan 8.230 nan 0.000 0.435 336 W N 0.031 120.874 121.300 -0.761 0.000 2.374 336 W HA -0.108 4.551 4.660 -0.001 0.000 0.288 336 W C 2.407 178.208 176.519 -1.197 0.000 1.218 336 W CA 0.385 56.923 57.345 -1.345 0.000 1.245 336 W CB -0.252 27.942 29.460 -2.110 0.000 1.126 336 W HN 0.051 nan 8.180 nan 0.000 0.545 337 R N 0.853 120.980 120.500 -0.621 0.000 2.307 337 R HA -0.012 4.327 4.340 -0.001 0.000 0.199 337 R C 1.350 177.471 176.300 -0.299 0.000 1.000 337 R CA 0.597 56.484 56.100 -0.356 0.000 1.023 337 R CB -0.368 29.847 30.300 -0.143 0.000 0.908 337 R HN 0.008 nan 8.270 nan 0.000 0.473 338 S N 0.614 116.098 115.700 -0.360 0.000 2.585 338 S HA 0.125 4.595 4.470 -0.001 0.000 0.273 338 S C -1.848 172.483 174.600 -0.448 0.000 1.339 338 S CA -1.314 56.574 58.200 -0.521 0.000 1.028 338 S CB 1.318 64.264 63.200 -0.424 0.000 0.906 338 S HN -0.208 nan 8.310 nan 0.000 0.528 339 P HA -0.091 nan 4.420 nan 0.000 0.215 339 P C 1.668 178.703 177.300 -0.443 0.000 1.153 339 P CA 1.993 64.883 63.100 -0.351 0.000 0.853 339 P CB -0.247 31.301 31.700 -0.253 0.000 0.788 340 A N -1.154 121.180 122.820 -0.811 0.000 1.859 340 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 340 A C 2.343 179.612 177.584 -0.524 0.000 1.198 340 A CA 1.931 53.184 52.037 -1.306 0.000 0.629 340 A CB -2.011 16.139 19.000 -1.416 0.000 0.830 340 A HN 0.170 nan 8.150 nan 0.000 0.446 341 Y N 0.414 120.554 120.300 -0.266 0.000 2.200 341 Y HA -0.165 4.385 4.550 -0.001 0.000 0.290 341 Y C 2.576 178.537 175.900 0.101 0.000 1.137 341 Y CA 1.944 60.108 58.100 0.106 0.000 1.163 341 Y CB -0.307 38.221 38.460 0.114 0.000 0.988 341 Y HN 0.267 nan 8.280 nan 0.000 0.518 342 R N 0.116 120.605 120.500 -0.018 0.000 2.096 342 R HA -0.214 4.125 4.340 -0.001 0.000 0.240 342 R C 2.121 178.440 176.300 0.032 0.000 1.139 342 R CA 2.111 58.249 56.100 0.063 0.000 0.952 342 R CB -0.343 30.015 30.300 0.097 0.000 0.854 342 R HN 0.461 nan 8.270 nan 0.000 0.436 343 E N -0.750 119.452 120.200 0.002 0.000 2.152 343 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 343 E C 1.552 178.049 176.600 -0.171 0.000 0.983 343 E CA 0.814 57.258 56.400 0.073 0.000 0.818 343 E CB -0.079 29.804 29.700 0.304 0.000 0.758 343 E HN 0.322 nan 8.360 nan 0.000 0.467 344 Y N 0.383 120.330 120.300 -0.587 0.000 2.163 344 Y HA -0.239 4.310 4.550 -0.001 0.000 0.288 344 Y C 1.916 177.487 175.900 -0.549 0.000 1.136 344 Y CA 1.329 58.804 58.100 -1.041 0.000 1.147 344 Y CB -0.514 37.609 38.460 -0.560 0.000 0.987 344 Y HN 0.066 nan 8.280 nan 0.000 0.509 345 F N 1.372 120.927 119.950 -0.657 0.000 2.095 345 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 345 F C 1.973 177.637 175.800 -0.226 0.000 1.104 345 F CA 2.281 59.980 58.000 -0.502 0.000 1.232 345 F CB -0.709 38.048 39.000 -0.404 0.000 0.987 345 F HN 0.043 nan 8.300 nan 0.000 0.475 346 D N -0.324 119.891 120.400 -0.308 0.000 2.149 346 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 346 D C 2.333 178.538 176.300 -0.158 0.000 0.990 346 D CA 1.960 55.844 54.000 -0.193 0.000 0.839 346 D CB -0.695 40.122 40.800 0.029 0.000 0.948 346 D HN 0.305 nan 8.370 nan 0.000 0.460 347 T N 0.759 115.175 114.554 -0.230 0.000 2.777 347 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 347 T C 2.154 176.750 174.700 -0.172 0.000 1.040 347 T CA 0.517 62.520 62.100 -0.162 0.000 1.141 347 T CB -0.192 68.577 68.868 -0.165 0.000 0.868 347 T HN 0.129 nan 8.240 nan 0.000 0.444 348 L N 0.735 121.758 121.223 -0.335 0.000 2.046 348 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 348 L C 2.555 179.375 176.870 -0.084 0.000 1.077 348 L CA 1.262 56.000 54.840 -0.170 0.000 0.747 348 L CB -0.605 41.238 42.059 -0.361 0.000 0.896 348 L HN 0.190 nan 8.230 nan 0.000 0.432 349 D N -0.364 119.891 120.400 -0.241 0.000 2.123 349 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 349 D C 2.071 178.424 176.300 0.088 0.000 0.992 349 D CA 1.494 55.455 54.000 -0.065 0.000 0.833 349 D CB 0.035 40.631 40.800 -0.340 0.000 0.954 349 D HN 0.346 nan 8.370 nan 0.000 0.455 350 H N -0.686 118.290 119.070 -0.156 0.000 2.462 350 H HA 0.052 4.608 4.556 -0.001 0.000 0.292 350 H C 1.866 177.108 175.328 -0.143 0.000 1.049 350 H CA 0.931 56.713 56.048 -0.443 0.000 1.334 350 H CB 0.197 29.593 29.762 -0.610 0.000 1.404 350 H HN 0.072 nan 8.280 nan 0.000 0.544 351 Q N 0.254 120.075 119.800 0.035 0.000 2.172 351 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 351 Q C 1.344 177.356 176.000 0.019 0.000 0.964 351 Q CA 1.213 57.053 55.803 0.062 0.000 0.855 351 Q CB 0.147 28.959 28.738 0.124 0.000 0.918 351 Q HN 0.671 nan 8.270 nan 0.000 0.444 352 G N -1.471 107.264 108.800 -0.108 0.000 2.176 352 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.232 352 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.232 352 G C 0.915 175.370 174.900 -0.741 0.000 0.986 352 G CA 0.592 45.501 45.100 -0.318 0.000 0.643 352 G HN 0.562 nan 8.290 nan 0.000 0.522 353 G N 0.339 108.308 108.800 -1.386 0.000 2.475 353 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.220 353 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.220 353 G C 1.454 175.310 174.900 -1.739 0.000 1.125 353 G CA 1.606 45.226 45.100 -2.465 0.000 0.755 353 G HN 0.483 nan 8.290 nan 0.000 0.565 354 F N -0.186 119.161 119.950 -1.006 0.000 2.202 354 F HA 0.089 4.615 4.527 -0.001 0.000 0.301 354 F C 2.009 177.284 175.800 -0.875 0.000 1.082 354 F CA 0.797 58.347 58.000 -0.750 0.000 1.313 354 F CB -0.304 38.207 39.000 -0.814 0.000 1.024 354 F HN 0.142 nan 8.300 nan 0.000 0.495 355 F N -3.605 116.188 119.950 -0.261 0.000 2.602 355 F HA 0.090 4.616 4.527 -0.001 0.000 0.284 355 F C 1.613 177.347 175.800 -0.109 0.000 1.111 355 F CA -0.004 57.876 58.000 -0.200 0.000 1.405 355 F CB -0.955 37.901 39.000 -0.240 0.000 1.121 355 F HN -0.190 nan 8.300 nan 0.000 0.603 356 Y N 0.509 120.806 120.300 -0.005 0.000 2.544 356 Y HA 0.156 4.705 4.550 -0.001 0.000 0.286 356 Y C 1.064 176.931 175.900 -0.055 0.000 1.141 356 Y CA -0.373 57.711 58.100 -0.027 0.000 1.299 356 Y CB -0.719 37.707 38.460 -0.057 0.000 1.030 356 Y HN 0.141 nan 8.280 nan 0.000 0.543 357 E N -0.682 119.488 120.200 -0.048 0.000 3.489 357 E HA 0.405 4.755 4.350 -0.001 0.000 0.155 357 E C -0.026 176.612 176.600 0.064 0.000 0.892 357 E CA -0.876 55.527 56.400 0.005 0.000 0.997 357 E CB 1.166 30.806 29.700 -0.099 0.000 1.900 357 E HN -0.234 nan 8.360 nan 0.000 0.372 358 R N 0.872 121.441 120.500 0.114 0.000 2.533 358 R HA 0.111 4.450 4.340 -0.001 0.000 0.268 358 R C -1.464 175.037 176.300 0.335 0.000 1.303 358 R CA -0.349 55.888 56.100 0.230 0.000 1.429 358 R CB 0.246 30.756 30.300 0.351 0.000 1.361 358 R HN 0.327 nan 8.270 nan 0.000 0.745 359 W N 1.001 122.322 121.300 0.035 0.000 2.505 359 W HA 0.176 4.836 4.660 -0.001 0.000 0.332 359 W C 1.011 177.629 176.519 0.166 0.000 1.434 359 W CA -0.021 57.323 57.345 -0.002 0.000 1.320 359 W CB -0.174 29.070 29.460 -0.360 0.000 1.363 359 W HN 0.317 nan 8.180 nan 0.000 0.565 360 G N 3.052 112.042 108.800 0.316 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 0.824 175.825 174.900 0.169 0.000 1.177 360 G CA -0.441 44.796 45.100 0.227 0.000 0.870 360 G HN 0.549 nan 8.290 nan 0.000 0.528 361 D N 0.670 121.098 120.400 0.047 0.000 2.219 361 D HA -0.120 4.519 4.640 -0.001 0.000 0.205 361 D C 2.198 178.358 176.300 -0.233 0.000 0.970 361 D CA 0.971 54.894 54.000 -0.128 0.000 0.851 361 D CB -0.108 40.500 40.800 -0.319 0.000 0.943 361 D HN 0.352 nan 8.370 nan 0.000 0.488 362 A N 2.446 125.250 122.820 -0.026 0.000 1.858 362 A HA -0.091 4.229 4.320 -0.001 0.000 0.216 362 A C 0.164 177.868 177.584 0.201 0.000 1.190 362 A CA 1.652 53.797 52.037 0.181 0.000 0.617 362 A CB -1.489 17.766 19.000 0.425 0.000 0.827 362 A HN 0.268 nan 8.150 nan 0.000 0.443 363 P HA -0.062 nan 4.420 nan 0.000 0.221 363 P C 1.582 178.933 177.300 0.084 0.000 1.150 363 P CA 1.225 64.323 63.100 -0.003 0.000 0.800 363 P CB -0.179 31.429 31.700 -0.153 0.000 0.787 364 V N 0.406 120.379 119.914 0.098 0.000 2.270 364 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 364 V C 2.563 178.905 176.094 0.414 0.000 1.043 364 V CA 1.851 64.286 62.300 0.224 0.000 1.014 364 V CB -1.660 30.322 31.823 0.264 0.000 0.645 364 V HN 0.216 nan 8.190 nan 0.000 0.447 365 H N -0.319 118.885 119.070 0.224 0.000 2.387 365 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 365 H C 2.537 177.998 175.328 0.222 0.000 1.099 365 H CA 1.320 57.489 56.048 0.201 0.000 1.315 365 H CB 0.098 29.991 29.762 0.219 0.000 1.380 365 H HN 0.390 nan 8.280 nan 0.000 0.513 366 S N 0.580 116.479 115.700 0.331 0.000 2.355 366 S HA -0.110 4.360 4.470 -0.001 0.000 0.222 366 S C 2.240 176.881 174.600 0.067 0.000 1.031 366 S CA 0.845 59.167 58.200 0.205 0.000 0.993 366 S CB -0.142 63.124 63.200 0.110 0.000 0.859 366 S HN 0.274 nan 8.310 nan 0.000 0.453 367 I N 1.847 122.434 120.570 0.027 0.000 2.208 367 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 367 I C 2.693 178.574 176.117 -0.393 0.000 1.097 367 I CA 1.183 62.408 61.300 -0.124 0.000 1.363 367 I CB -0.488 37.425 38.000 -0.146 0.000 1.051 367 I HN 0.276 nan 8.210 nan 0.000 0.413 368 A N 0.651 123.234 122.820 -0.396 0.000 1.873 368 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 368 A C 2.553 179.821 177.584 -0.527 0.000 1.186 368 A CA 1.711 53.256 52.037 -0.819 0.000 0.616 368 A CB -0.824 18.195 19.000 0.032 0.000 0.823 368 A HN 0.416 nan 8.150 nan 0.000 0.442 369 A N -0.159 122.552 122.820 -0.182 0.000 1.902 369 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 369 A C 2.441 179.970 177.584 -0.092 0.000 1.181 369 A CA 2.016 53.947 52.037 -0.177 0.000 0.623 369 A CB -0.932 17.854 19.000 -0.357 0.000 0.818 369 A HN 1.075 nan 8.150 nan 0.000 0.443 370 A N -1.019 121.776 122.820 -0.042 0.000 2.066 370 A HA 0.198 4.518 4.320 -0.001 0.000 0.218 370 A C 1.992 179.568 177.584 -0.014 0.000 1.157 370 A CA 1.271 53.330 52.037 0.037 0.000 0.670 370 A CB -0.319 18.759 19.000 0.131 0.000 0.804 370 A HN 0.468 nan 8.150 nan 0.000 0.453 371 L N -2.688 118.436 121.223 -0.165 0.000 2.500 371 L HA 0.179 4.519 4.340 -0.001 0.000 0.219 371 L C 1.435 178.399 176.870 0.157 0.000 1.057 371 L CA 0.195 54.982 54.840 -0.088 0.000 0.854 371 L CB -0.094 41.819 42.059 -0.243 0.000 1.078 371 L HN 0.271 nan 8.230 nan 0.000 0.480 372 F N 0.565 120.509 119.950 -0.010 0.000 2.789 372 F HA 0.280 4.807 4.527 -0.001 0.000 0.300 372 F C 0.750 176.545 175.800 -0.008 0.000 1.132 372 F CA -0.165 57.831 58.000 -0.007 0.000 1.404 372 F CB -0.556 38.423 39.000 -0.035 0.000 1.114 372 F HN -0.115 nan 8.300 nan 0.000 0.584 373 L N -0.165 121.147 121.223 0.150 0.000 2.341 373 L HA 0.483 4.822 4.340 -0.001 0.000 0.267 373 L C -2.503 174.411 176.870 0.074 0.000 1.009 373 L CA -2.268 52.625 54.840 0.089 0.000 0.819 373 L CB 2.024 44.111 42.059 0.047 0.000 1.323 373 L HN -0.359 nan 8.230 nan 0.000 0.425 374 P HA 0.060 nan 4.420 nan 0.000 0.271 374 P C -0.160 177.168 177.300 0.047 0.000 1.216 374 P CA -0.408 62.722 63.100 0.050 0.000 0.771 374 P CB 0.524 32.250 31.700 0.043 0.000 0.864 375 K N 2.525 122.948 120.400 0.038 0.000 2.360 375 K HA -0.182 4.137 4.320 -0.001 0.000 0.201 375 K C 0.555 177.175 176.600 0.034 0.000 1.046 375 K CA 1.616 57.924 56.287 0.035 0.000 0.940 375 K CB -0.485 32.022 32.500 0.012 0.000 0.748 375 K HN 0.361 nan 8.250 nan 0.000 0.465 376 D N 0.712 121.125 120.400 0.023 0.000 2.336 376 D HA -0.058 4.582 4.640 -0.001 0.000 0.229 376 D C 0.897 177.216 176.300 0.033 0.000 1.061 376 D CA 0.268 54.279 54.000 0.018 0.000 0.875 376 D CB 0.242 41.037 40.800 -0.009 0.000 0.904 376 D HN 0.070 nan 8.370 nan 0.000 0.525 377 K N 0.113 120.548 120.400 0.058 0.000 2.393 377 K HA 0.247 4.567 4.320 -0.001 0.000 0.193 377 K C 0.665 177.339 176.600 0.124 0.000 1.026 377 K CA -0.118 56.219 56.287 0.083 0.000 1.064 377 K CB 1.008 33.566 32.500 0.097 0.000 0.833 377 K HN 0.324 nan 8.250 nan 0.000 0.521 378 I N 0.885 121.537 120.570 0.137 0.000 2.392 378 I HA 0.129 4.298 4.170 -0.001 0.000 0.295 378 I C -0.422 175.837 176.117 0.237 0.000 0.985 378 I CA -0.791 60.623 61.300 0.191 0.000 1.221 378 I CB 1.082 39.181 38.000 0.165 0.000 1.366 378 I HN -0.005 nan 8.210 nan 0.000 0.467 379 H N 5.445 124.548 119.070 0.056 0.000 2.679 379 H HA 0.360 4.915 4.556 -0.001 0.000 0.360 379 H C -1.617 173.443 175.328 -0.446 0.000 1.105 379 H CA -0.568 55.397 56.048 -0.137 0.000 1.196 379 H CB 1.404 31.016 29.762 -0.250 0.000 1.636 379 H HN 0.442 nan 8.280 nan 0.000 0.531 380 Y N 5.641 125.131 120.300 -1.349 0.000 2.335 380 Y HA 0.301 4.851 4.550 -0.001 0.000 0.339 380 Y C -1.419 173.649 175.900 -1.387 0.000 0.987 380 Y CA -1.612 55.536 58.100 -1.586 0.000 1.140 380 Y CB 0.207 37.926 38.460 -1.234 0.000 1.173 380 Y HN 0.627 nan 8.280 nan 0.000 0.486 381 F N 5.202 124.390 119.950 -1.271 0.000 2.605 381 F HA 0.114 4.640 4.527 -0.001 0.000 0.352 381 F C 1.684 176.758 175.800 -1.210 0.000 1.236 381 F CA 0.164 57.578 58.000 -0.978 0.000 1.267 381 F CB -0.087 38.529 39.000 -0.641 0.000 1.632 381 F HN 0.679 nan 8.300 nan 0.000 0.639 382 S N -0.943 113.956 115.700 -1.335 0.000 2.469 382 S HA -0.202 4.268 4.470 -0.001 0.000 0.238 382 S C 1.529 175.926 174.600 -0.339 0.000 0.998 382 S CA 1.265 58.895 58.200 -0.950 0.000 0.957 382 S CB -0.308 62.609 63.200 -0.472 0.000 0.764 382 S HN 0.665 nan 8.310 nan 0.000 0.514 383 D N 0.755 121.003 120.400 -0.253 0.000 2.350 383 D HA 0.093 4.732 4.640 -0.001 0.000 0.213 383 D C 0.430 176.692 176.300 -0.064 0.000 1.031 383 D CA -0.141 53.805 54.000 -0.090 0.000 0.861 383 D CB -0.154 40.620 40.800 -0.044 0.000 0.926 383 D HN 0.455 nan 8.370 nan 0.000 0.520 384 I N 1.776 122.265 120.570 -0.135 0.000 2.297 384 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 384 I C 0.785 176.885 176.117 -0.028 0.000 1.033 384 I CA -0.794 60.428 61.300 -0.130 0.000 1.253 384 I CB 1.627 39.433 38.000 -0.324 0.000 1.396 384 I HN -0.136 nan 8.210 nan 0.000 0.476 385 G N 5.976 114.835 108.800 0.098 0.000 2.361 385 G HA2 0.249 4.209 3.960 -0.001 0.000 0.260 385 G HA3 0.249 4.209 3.960 -0.001 0.000 0.260 385 G C -1.281 173.840 174.900 0.369 0.000 1.261 385 G CA 0.130 45.386 45.100 0.259 0.000 0.897 385 G HN 0.561 nan 8.290 nan 0.000 0.499 386 Y N 1.942 122.405 120.300 0.272 0.000 2.552 386 Y HA 0.571 5.120 4.550 -0.001 0.000 0.337 386 Y C -1.224 174.866 175.900 0.316 0.000 1.094 386 Y CA -1.331 56.873 58.100 0.172 0.000 1.028 386 Y CB 2.095 40.580 38.460 0.043 0.000 1.321 386 Y HN 0.762 nan 8.280 nan 0.000 0.456 387 H N 4.567 123.220 119.070 -0.695 0.000 2.759 387 H HA 0.419 4.975 4.556 -0.001 0.000 0.354 387 H C -1.973 172.931 175.328 -0.707 0.000 1.074 387 H CA -0.501 55.270 56.048 -0.460 0.000 1.226 387 H CB 1.069 30.659 29.762 -0.285 0.000 1.648 387 H HN 0.758 nan 8.280 nan 0.000 0.529 388 H N 6.068 124.590 119.070 -0.913 0.000 2.744 388 H HA 0.320 4.876 4.556 -0.001 0.000 0.339 388 H C -3.042 171.942 175.328 -0.574 0.000 1.004 388 H CA -2.284 53.443 56.048 -0.535 0.000 1.257 388 H CB 1.986 31.649 29.762 -0.165 0.000 1.552 388 H HN 0.531 nan 8.280 nan 0.000 0.522 389 P HA -0.015 nan 4.420 nan 0.000 0.261 389 P C -2.253 174.940 177.300 -0.178 0.000 1.173 389 P CA -0.668 62.175 63.100 -0.428 0.000 0.760 389 P CB 0.535 32.124 31.700 -0.184 0.000 0.783 390 P HA 0.153 nan 4.420 nan 0.000 0.272 390 P C -0.912 176.115 177.300 -0.455 0.000 1.408 390 P CA 0.152 63.038 63.100 -0.356 0.000 0.996 390 P CB 0.426 31.851 31.700 -0.458 0.000 1.481 391 Y N 0.016 120.311 120.300 -0.008 0.000 2.487 391 Y HA 0.548 5.097 4.550 -0.001 0.000 0.337 391 Y C 0.618 176.571 175.900 0.089 0.000 1.076 391 Y CA -0.961 57.050 58.100 -0.149 0.000 1.115 391 Y CB 0.904 38.884 38.460 -0.801 0.000 1.235 391 Y HN -0.218 nan 8.280 nan 0.000 0.468 392 D N 0.558 121.195 120.400 0.395 0.000 2.269 392 D HA 0.214 4.854 4.640 -0.001 0.000 0.244 392 D C -1.052 175.466 176.300 0.363 0.000 0.992 392 D CA -0.636 53.626 54.000 0.436 0.000 0.894 392 D CB 1.812 42.860 40.800 0.412 0.000 1.248 392 D HN 0.450 nan 8.370 nan 0.000 0.468 393 N N 0.446 119.368 118.700 0.370 0.000 2.524 393 N HA 0.286 5.026 4.740 -0.001 0.000 0.261 393 N C -1.836 173.824 175.510 0.251 0.000 0.998 393 N CA -0.443 52.772 53.050 0.275 0.000 0.915 393 N CB 0.652 39.289 38.487 0.249 0.000 1.187 393 N HN 0.248 nan 8.380 nan 0.000 0.507 394 c N 5.402 124.113 118.600 0.186 0.000 2.319 394 c HA 0.612 5.181 4.570 -0.001 0.000 0.323 394 c C -2.397 171.801 174.090 0.180 0.000 1.277 394 c CA -1.894 54.537 56.329 0.171 0.000 1.517 394 c CB 0.582 43.169 42.510 0.130 0.000 2.206 394 c HN 0.644 nan 8.230 nan 0.000 0.486 395 P HA 0.064 nan 4.420 nan 0.000 0.260 395 P C 0.485 177.916 177.300 0.218 0.000 1.185 395 P CA 0.653 63.864 63.100 0.185 0.000 0.763 395 P CB 0.322 32.127 31.700 0.176 0.000 0.776 396 L N 1.420 122.742 121.223 0.165 0.000 2.375 396 L HA 0.055 4.394 4.340 -0.001 0.000 0.215 396 L C 1.135 178.080 176.870 0.125 0.000 1.108 396 L CA 0.515 55.446 54.840 0.151 0.000 0.830 396 L CB -0.231 41.933 42.059 0.175 0.000 0.959 396 L HN 0.385 nan 8.230 nan 0.000 0.457 397 D N 1.161 121.639 120.400 0.130 0.000 2.358 397 D HA -0.039 4.601 4.640 -0.001 0.000 0.258 397 D C 0.913 177.291 176.300 0.129 0.000 1.223 397 D CA 0.100 54.166 54.000 0.109 0.000 0.886 397 D CB 1.187 42.041 40.800 0.090 0.000 1.120 397 D HN -0.099 nan 8.370 nan 0.000 0.482 398 K N 3.310 123.766 120.400 0.095 0.000 2.063 398 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 398 K C 1.626 178.313 176.600 0.144 0.000 1.048 398 K CA 0.987 57.336 56.287 0.103 0.000 0.928 398 K CB 0.024 32.553 32.500 0.049 0.000 0.713 398 K HN 0.621 nan 8.250 nan 0.000 0.442 399 E N 0.224 120.486 120.200 0.103 0.000 2.051 399 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 399 E C 2.014 178.673 176.600 0.099 0.000 0.991 399 E CA 1.006 57.459 56.400 0.089 0.000 0.799 399 E CB 0.161 29.897 29.700 0.060 0.000 0.748 399 E HN -0.029 nan 8.360 nan 0.000 0.449 400 V N 0.459 120.434 119.914 0.102 0.000 2.358 400 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 400 V C 2.027 178.191 176.094 0.117 0.000 1.047 400 V CA 1.827 64.181 62.300 0.090 0.000 1.035 400 V CB -0.579 31.286 31.823 0.071 0.000 0.658 400 V HN 0.363 nan 8.190 nan 0.000 0.452 401 Y N 1.684 122.010 120.300 0.044 0.000 2.128 401 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 401 Y C 2.276 178.205 175.900 0.050 0.000 1.154 401 Y CA 2.359 60.489 58.100 0.049 0.000 1.149 401 Y CB -0.427 38.063 38.460 0.049 0.000 0.976 401 Y HN 0.372 nan 8.280 nan 0.000 0.505 402 N N -1.093 117.761 118.700 0.257 0.000 2.207 402 N HA -0.133 4.607 4.740 -0.001 0.000 0.182 402 N C 1.802 177.347 175.510 0.059 0.000 1.020 402 N CA 1.104 54.251 53.050 0.162 0.000 0.858 402 N CB -0.156 38.440 38.487 0.181 0.000 0.991 402 N HN 0.159 nan 8.380 nan 0.000 0.427 403 S N 0.785 116.521 115.700 0.061 0.000 2.419 403 S HA -0.001 4.468 4.470 -0.001 0.000 0.233 403 S C 1.066 175.683 174.600 0.027 0.000 1.016 403 S CA 0.793 59.020 58.200 0.044 0.000 0.974 403 S CB -0.076 63.155 63.200 0.050 0.000 0.786 403 S HN 0.360 nan 8.310 nan 0.000 0.492 404 N N 1.712 120.415 118.700 0.005 0.000 2.235 404 N HA 0.132 4.871 4.740 -0.001 0.000 0.209 404 N C -0.629 174.849 175.510 -0.053 0.000 1.122 404 N CA -0.018 53.029 53.050 -0.006 0.000 0.845 404 N CB -0.002 38.489 38.487 0.006 0.000 1.004 404 N HN 0.270 nan 8.380 nan 0.000 0.499 405 N N 0.664 119.317 118.700 -0.079 0.000 2.714 405 N HA -0.169 4.570 4.740 -0.001 0.000 0.252 405 N C -0.426 174.972 175.510 -0.187 0.000 1.014 405 N CA 0.543 53.532 53.050 -0.102 0.000 0.735 405 N CB -1.988 36.484 38.487 -0.026 0.000 0.924 405 N HN 0.281 nan 8.380 nan 0.000 0.540 406 c N 0.518 118.848 118.600 -0.449 0.000 2.642 406 c HA 0.011 4.580 4.570 -0.001 0.000 0.420 406 c C 1.909 175.788 174.090 -0.353 0.000 1.349 406 c CA -0.151 55.874 56.329 -0.506 0.000 1.821 406 c CB 0.000 41.922 42.510 -0.981 0.000 2.637 406 c HN 0.411 nan 8.230 nan 0.000 0.605 407 E N 0.310 120.485 120.200 -0.041 0.000 2.476 407 E HA 0.083 4.432 4.350 -0.001 0.000 0.196 407 E C 0.486 177.091 176.600 0.008 0.000 1.029 407 E CA -0.197 56.256 56.400 0.088 0.000 0.896 407 E CB 0.175 30.019 29.700 0.240 0.000 1.012 407 E HN 0.857 nan 8.360 nan 0.000 0.475 408 c N 0.058 118.513 118.600 -0.242 0.000 2.351 408 c HA 0.442 5.012 4.570 -0.001 0.000 0.359 408 c C 0.225 174.275 174.090 -0.067 0.000 1.193 408 c CA -1.322 54.642 56.329 -0.609 0.000 2.270 408 c CB 0.978 42.803 42.510 -1.141 0.000 2.369 408 c HN 0.080 nan 8.230 nan 0.000 0.553 409 D N 1.669 122.012 120.400 -0.096 0.000 2.365 409 D HA 0.132 4.772 4.640 -0.001 0.000 0.237 409 D C 0.999 177.328 176.300 0.047 0.000 1.190 409 D CA 0.314 54.323 54.000 0.015 0.000 0.867 409 D CB 1.177 41.987 40.800 0.017 0.000 1.050 409 D HN 0.666 nan 8.370 nan 0.000 0.491 410 Q N 1.629 121.447 119.800 0.031 0.000 2.217 410 Q HA -0.153 4.186 4.340 -0.001 0.000 0.209 410 Q C 1.961 178.096 176.000 0.225 0.000 0.988 410 Q CA 1.302 57.157 55.803 0.086 0.000 0.878 410 Q CB -0.008 28.697 28.738 -0.055 0.000 0.909 410 Q HN 0.571 nan 8.270 nan 0.000 0.424 411 G N 0.584 109.460 108.800 0.128 0.000 2.535 411 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 411 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 411 G C 1.070 176.114 174.900 0.241 0.000 1.122 411 G CA 0.500 45.672 45.100 0.120 0.000 0.769 411 G HN 0.215 nan 8.290 nan 0.000 0.549 412 N N 0.348 119.206 118.700 0.263 0.000 2.234 412 N HA 0.082 4.821 4.740 -0.001 0.000 0.227 412 N C -0.495 175.220 175.510 0.342 0.000 1.151 412 N CA -0.305 52.920 53.050 0.291 0.000 0.865 412 N CB 0.515 39.120 38.487 0.197 0.000 1.066 412 N HN 0.250 nan 8.380 nan 0.000 0.515 413 D N -0.255 120.361 120.400 0.361 0.000 2.455 413 D HA -0.087 4.552 4.640 -0.001 0.000 0.241 413 D C 0.752 177.150 176.300 0.163 0.000 1.138 413 D CA 0.010 54.117 54.000 0.178 0.000 0.877 413 D CB 0.468 41.252 40.800 -0.028 0.000 1.187 413 D HN -0.001 nan 8.370 nan 0.000 0.451 414 F N 2.704 122.640 119.950 -0.023 0.000 2.473 414 F HA -0.002 4.524 4.527 -0.001 0.000 0.294 414 F C 2.053 177.707 175.800 -0.244 0.000 1.103 414 F CA 0.568 58.514 58.000 -0.089 0.000 1.442 414 F CB -0.420 38.510 39.000 -0.117 0.000 1.097 414 F HN 0.416 nan 8.300 nan 0.000 0.547 415 T N 0.955 115.308 114.554 -0.335 0.000 2.567 415 T HA -0.332 4.017 4.350 -0.001 0.000 0.261 415 T C 1.425 175.582 174.700 -0.906 0.000 1.123 415 T CA 2.404 64.096 62.100 -0.680 0.000 1.166 415 T CB -0.923 67.494 68.868 -0.752 0.000 0.860 415 T HN 0.224 nan 8.240 nan 0.000 0.436 416 F N 1.926 121.629 119.950 -0.412 0.000 2.692 416 F HA 0.282 4.809 4.527 -0.001 0.000 0.303 416 F C 1.309 177.060 175.800 -0.081 0.000 1.114 416 F CA -0.420 57.459 58.000 -0.203 0.000 1.361 416 F CB -0.541 38.437 39.000 -0.037 0.000 1.063 416 F HN 0.154 nan 8.300 nan 0.000 0.550 417 Q N -0.280 119.427 119.800 -0.155 0.000 2.340 417 Q HA 0.184 4.523 4.340 -0.001 0.000 0.249 417 Q C 1.717 177.635 176.000 -0.137 0.000 0.957 417 Q CA 0.274 56.036 55.803 -0.068 0.000 0.882 417 Q CB 1.178 29.870 28.738 -0.076 0.000 1.235 417 Q HN 0.420 nan 8.270 nan 0.000 0.439 418 G N 1.197 110.003 108.800 0.009 0.000 2.513 418 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.219 418 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.219 418 G C 0.973 175.874 174.900 0.002 0.000 1.160 418 G CA 0.903 46.016 45.100 0.021 0.000 0.767 418 G HN 0.712 nan 8.290 nan 0.000 0.571 419 Y N 1.237 121.445 120.300 -0.153 0.000 2.561 419 Y HA 0.284 4.834 4.550 -0.001 0.000 0.291 419 Y C 2.002 177.850 175.900 -0.088 0.000 1.141 419 Y CA -0.114 57.925 58.100 -0.101 0.000 1.303 419 Y CB -0.260 38.208 38.460 0.014 0.000 1.015 419 Y HN 0.207 nan 8.280 nan 0.000 0.547 420 S N -1.640 113.691 115.700 -0.615 0.000 2.655 420 S HA 0.126 4.595 4.470 -0.001 0.000 0.265 420 S C 0.590 174.897 174.600 -0.488 0.000 1.240 420 S CA -0.317 57.313 58.200 -0.950 0.000 0.986 420 S CB 0.645 62.866 63.200 -1.631 0.000 0.985 420 S HN 0.231 nan 8.310 nan 0.000 0.562 421 c N 1.991 120.305 118.600 -0.476 0.000 2.863 421 c HA 0.422 4.992 4.570 -0.001 0.000 0.284 421 c C 2.053 176.089 174.090 -0.089 0.000 1.426 421 c CA -0.617 55.503 56.329 -0.348 0.000 1.782 421 c CB -1.002 41.190 42.510 -0.531 0.000 2.554 421 c HN 0.992 nan 8.230 nan 0.000 0.566 422 G N 1.366 110.002 108.800 -0.273 0.000 2.418 422 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 422 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 422 G C 1.684 176.542 174.900 -0.069 0.000 1.158 422 G CA 1.085 45.977 45.100 -0.346 0.000 0.771 422 G HN 0.610 nan 8.290 nan 0.000 0.545 423 K N 0.429 120.821 120.400 -0.014 0.000 2.009 423 K HA -0.148 4.171 4.320 -0.001 0.000 0.210 423 K C 2.430 179.098 176.600 0.113 0.000 1.049 423 K CA 1.777 58.131 56.287 0.112 0.000 0.929 423 K CB -0.192 32.365 32.500 0.095 0.000 0.714 423 K HN 0.215 nan 8.250 nan 0.000 0.440 424 E N -0.219 120.033 120.200 0.086 0.000 2.097 424 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 424 E C 1.763 178.544 176.600 0.301 0.000 1.000 424 E CA 1.670 58.128 56.400 0.097 0.000 0.804 424 E CB -0.402 29.240 29.700 -0.098 0.000 0.740 424 E HN 0.448 nan 8.360 nan 0.000 0.454 425 Y N -0.545 119.967 120.300 0.354 0.000 2.163 425 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 425 Y C 1.783 177.764 175.900 0.135 0.000 1.136 425 Y CA 1.445 59.709 58.100 0.273 0.000 1.147 425 Y CB -0.379 38.170 38.460 0.147 0.000 0.987 425 Y HN 0.050 nan 8.280 nan 0.000 0.509 426 Y N 0.857 121.159 120.300 0.003 0.000 2.145 426 Y HA -0.253 4.297 4.550 -0.001 0.000 0.286 426 Y C 2.350 178.163 175.900 -0.145 0.000 1.145 426 Y CA 1.981 60.035 58.100 -0.076 0.000 1.148 426 Y CB -0.611 37.877 38.460 0.047 0.000 0.981 426 Y HN 0.183 nan 8.280 nan 0.000 0.507 427 D N -0.653 119.775 120.400 0.046 0.000 2.144 427 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 427 D C 2.228 178.497 176.300 -0.052 0.000 0.984 427 D CA 1.342 55.331 54.000 -0.019 0.000 0.834 427 D CB -0.521 40.270 40.800 -0.014 0.000 0.955 427 D HN 0.346 nan 8.370 nan 0.000 0.465 428 A N 0.595 123.376 122.820 -0.064 0.000 1.930 428 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 428 A C 1.976 179.463 177.584 -0.163 0.000 1.175 428 A CA 1.077 53.070 52.037 -0.073 0.000 0.627 428 A CB -0.186 18.817 19.000 0.005 0.000 0.815 428 A HN 0.070 nan 8.150 nan 0.000 0.443 429 Q N -1.405 118.206 119.800 -0.315 0.000 2.360 429 Q HA 0.151 4.490 4.340 -0.001 0.000 0.202 429 Q C 1.088 176.970 176.000 -0.196 0.000 0.915 429 Q CA 0.674 56.284 55.803 -0.322 0.000 0.943 429 Q CB 0.197 28.591 28.738 -0.573 0.000 1.064 429 Q HN 0.910 nan 8.270 nan 0.000 0.511 430 G N 1.597 110.312 108.800 -0.141 0.000 2.198 430 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.260 430 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.260 430 G C -0.000 174.856 174.900 -0.073 0.000 1.025 430 G CA 0.120 45.171 45.100 -0.081 0.000 0.769 430 G HN 0.275 nan 8.290 nan 0.000 0.507 431 L N 0.069 121.229 121.223 -0.105 0.000 2.371 431 L HA 0.412 4.752 4.340 -0.001 0.000 0.272 431 L C 1.084 178.029 176.870 0.125 0.000 1.124 431 L CA -0.998 53.804 54.840 -0.063 0.000 0.816 431 L CB 1.522 43.375 42.059 -0.344 0.000 1.129 431 L HN -0.058 nan 8.230 nan 0.000 0.448 432 V N 4.227 124.214 119.914 0.123 0.000 2.421 432 V HA 0.022 4.141 4.120 -0.001 0.000 0.271 432 V C 0.519 176.721 176.094 0.180 0.000 1.031 432 V CA -0.350 62.015 62.300 0.109 0.000 1.032 432 V CB 0.121 31.987 31.823 0.071 0.000 1.009 432 V HN 0.650 nan 8.190 nan 0.000 0.477 433 K N 7.446 127.831 120.400 -0.024 0.000 2.382 433 K HA 0.256 4.576 4.320 -0.001 0.000 0.275 433 K C -2.154 174.310 176.600 -0.226 0.000 1.009 433 K CA -1.239 54.814 56.287 -0.390 0.000 0.970 433 K CB 0.225 32.031 32.500 -1.157 0.000 0.934 433 K HN 0.453 nan 8.250 nan 0.000 0.479 434 P HA -0.027 nan 4.420 nan 0.000 0.266 434 P C 0.116 177.464 177.300 0.080 0.000 1.195 434 P CA -0.036 63.063 63.100 -0.002 0.000 0.768 434 P CB 0.842 32.577 31.700 0.059 0.000 0.838 435 K N 2.704 123.158 120.400 0.090 0.000 2.066 435 K HA -0.231 4.088 4.320 -0.001 0.000 0.221 435 K C 1.581 178.215 176.600 0.057 0.000 1.056 435 K CA 2.383 58.721 56.287 0.085 0.000 0.950 435 K CB -0.538 31.990 32.500 0.047 0.000 0.726 435 K HN 0.646 nan 8.250 nan 0.000 0.456 436 N N -0.103 118.625 118.700 0.047 0.000 2.322 436 N HA -0.071 4.668 4.740 -0.001 0.000 0.216 436 N C 1.290 176.805 175.510 0.009 0.000 1.144 436 N CA 0.258 53.295 53.050 -0.021 0.000 0.830 436 N CB -0.477 38.007 38.487 -0.005 0.000 1.034 436 N HN 0.493 nan 8.380 nan 0.000 0.484 437 W N 1.592 122.809 121.300 -0.139 0.000 2.313 437 W HA -0.108 4.552 4.660 -0.001 0.000 0.293 437 W C 0.679 177.186 176.519 -0.020 0.000 1.216 437 W CA 0.408 57.589 57.345 -0.273 0.000 1.223 437 W CB -0.741 28.077 29.460 -1.071 0.000 1.138 437 W HN -0.040 nan 8.180 nan 0.000 0.535 438 K N 0.999 120.794 120.400 -1.008 0.000 2.209 438 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 438 K C 1.904 178.295 176.600 -0.349 0.000 1.048 438 K CA 1.121 56.863 56.287 -0.909 0.000 0.940 438 K CB -0.264 31.638 32.500 -0.998 0.000 0.729 438 K HN 0.147 nan 8.250 nan 0.000 0.451 439 K N 0.262 120.506 120.400 -0.260 0.000 2.152 439 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 439 K C 1.935 178.381 176.600 -0.258 0.000 1.048 439 K CA 1.170 57.288 56.287 -0.281 0.000 0.933 439 K CB -0.452 31.816 32.500 -0.387 0.000 0.721 439 K HN 0.178 nan 8.250 nan 0.000 0.447 440 F N 1.345 121.275 119.950 -0.032 0.000 2.641 440 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 440 F C 1.692 177.509 175.800 0.029 0.000 1.146 440 F CA 0.617 58.644 58.000 0.045 0.000 1.464 440 F CB 0.075 39.163 39.000 0.146 0.000 1.101 440 F HN -0.076 nan 8.300 nan 0.000 0.585 441 R N 0.520 121.079 120.500 0.098 0.000 2.427 441 R HA 0.180 4.520 4.340 -0.001 0.000 0.262 441 R C 0.191 176.488 176.300 -0.005 0.000 0.943 441 R CA 0.076 56.207 56.100 0.052 0.000 1.081 441 R CB -0.500 29.803 30.300 0.006 0.000 1.166 441 R HN 0.364 nan 8.270 nan 0.000 0.534 442 E N 0.000 120.181 120.200 -0.031 0.000 2.725 442 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 442 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 442 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440