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 2xh5_1_A DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITXXXXXX XXXXXXXXXX XQEMFEDFDY IADW 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.461 176.600 -0.231 0.000 0.988 146 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 146 K CB 0.000 32.445 32.500 -0.092 0.000 1.064 147 V N 2.044 121.770 119.914 -0.314 0.000 2.876 147 V HA 0.662 4.781 4.120 -0.000 0.000 0.312 147 V C -0.831 174.838 176.094 -0.709 0.000 1.085 147 V CA -0.134 61.847 62.300 -0.530 0.000 0.945 147 V CB 2.231 33.604 31.823 -0.751 0.000 1.017 147 V HN 0.967 nan 8.190 nan 0.000 0.428 148 T N 1.833 116.002 114.554 -0.641 0.000 2.916 148 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 148 T C 0.688 175.215 174.700 -0.288 0.000 1.055 148 T CA -0.578 61.245 62.100 -0.461 0.000 1.009 148 T CB 1.649 70.388 68.868 -0.214 0.000 1.118 148 T HN 0.445 nan 8.240 nan 0.000 0.497 149 M N 1.573 121.204 119.600 0.052 0.000 2.202 149 M HA 0.008 4.487 4.480 -0.000 0.000 0.262 149 M C 1.461 177.992 176.300 0.384 0.000 1.063 149 M CA 1.847 57.372 55.300 0.374 0.000 1.097 149 M CB -0.846 31.929 32.600 0.292 0.000 1.382 149 M HN 0.754 nan 8.290 nan 0.000 0.413 150 N N -0.263 118.531 118.700 0.157 0.000 2.370 150 N HA -0.036 4.704 4.740 -0.000 0.000 0.198 150 N C -0.094 175.395 175.510 -0.037 0.000 1.156 150 N CA -0.120 52.996 53.050 0.110 0.000 0.839 150 N CB 0.086 38.597 38.487 0.040 0.000 0.989 150 N HN 0.339 nan 8.380 nan 0.000 0.468 151 D N -0.022 120.281 120.400 -0.161 0.000 2.340 151 D HA 0.040 4.680 4.640 -0.000 0.000 0.220 151 D C -0.448 175.358 176.300 -0.822 0.000 1.039 151 D CA 0.662 54.345 54.000 -0.528 0.000 0.866 151 D CB 0.226 40.550 40.800 -0.794 0.000 0.913 151 D HN 0.146 nan 8.370 nan 0.000 0.523 152 F N 0.621 120.485 119.950 -0.144 0.000 2.551 152 F HA 0.273 4.800 4.527 -0.000 0.000 0.316 152 F C 0.318 175.868 175.800 -0.417 0.000 1.089 152 F CA -1.163 56.652 58.000 -0.309 0.000 0.915 152 F CB 1.709 40.447 39.000 -0.436 0.000 1.186 152 F HN -0.392 nan 8.300 nan 0.000 0.456 153 D N 1.664 121.926 120.400 -0.229 0.000 2.198 153 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 153 D C -1.030 175.086 176.300 -0.307 0.000 1.079 153 D CA -0.100 53.799 54.000 -0.168 0.000 0.854 153 D CB 1.134 41.889 40.800 -0.075 0.000 1.148 153 D HN 0.345 nan 8.370 nan 0.000 0.456 154 Y N 2.357 122.709 120.300 0.088 0.000 2.518 154 Y HA 0.182 4.732 4.550 -0.000 0.000 0.344 154 Y C 1.256 177.188 175.900 0.053 0.000 0.982 154 Y CA -0.381 57.762 58.100 0.071 0.000 1.234 154 Y CB 0.715 39.212 38.460 0.061 0.000 1.114 154 Y HN 0.262 nan 8.280 nan 0.000 0.515 155 L N 1.725 123.008 121.223 0.100 0.000 2.265 155 L HA 0.238 4.578 4.340 -0.000 0.000 0.195 155 L C 0.382 177.290 176.870 0.064 0.000 1.083 155 L CA 0.721 55.609 54.840 0.080 0.000 0.798 155 L CB 0.204 42.311 42.059 0.081 0.000 0.989 155 L HN 0.309 nan 8.230 nan 0.000 0.472 156 K N -0.132 120.284 120.400 0.027 0.000 2.508 156 K HA 0.451 4.771 4.320 -0.000 0.000 0.260 156 K C -1.633 174.964 176.600 -0.006 0.000 0.949 156 K CA -0.720 55.574 56.287 0.010 0.000 0.834 156 K CB 2.869 35.356 32.500 -0.022 0.000 1.365 156 K HN -0.220 nan 8.250 nan 0.000 0.437 157 L N 4.198 125.435 121.223 0.025 0.000 2.265 157 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 157 L C -0.178 176.695 176.870 0.006 0.000 1.058 157 L CA 0.311 55.168 54.840 0.029 0.000 0.809 157 L CB 0.452 42.562 42.059 0.085 0.000 1.179 157 L HN 0.744 nan 8.230 nan 0.000 0.429 158 L N 4.415 125.587 121.223 -0.084 0.000 2.357 158 L HA 0.494 4.834 4.340 -0.000 0.000 0.211 158 L C 0.977 177.789 176.870 -0.097 0.000 1.075 158 L CA 0.340 55.088 54.840 -0.153 0.000 0.830 158 L CB -0.179 41.688 42.059 -0.320 0.000 0.996 158 L HN 0.757 nan 8.230 nan 0.000 0.467 159 G N -0.001 108.643 108.800 -0.259 0.000 2.677 159 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 159 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 159 G C -1.877 172.697 174.900 -0.543 0.000 1.435 159 G CA -0.345 44.372 45.100 -0.638 0.000 0.826 159 G HN -0.144 nan 8.290 nan 0.000 0.491 160 K N -0.235 119.737 120.400 -0.714 0.000 2.557 160 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 160 K C -0.428 176.060 176.600 -0.187 0.000 0.933 160 K CA -0.272 55.842 56.287 -0.290 0.000 0.820 160 K CB 1.976 34.412 32.500 -0.105 0.000 1.330 160 K HN 1.272 nan 8.250 nan 0.000 0.432 161 G N 0.333 109.072 108.800 -0.102 0.000 2.619 161 G HA2 0.207 4.167 3.960 -0.000 0.000 0.305 161 G HA3 0.207 4.167 3.960 -0.000 0.000 0.305 161 G C 0.337 175.157 174.900 -0.134 0.000 1.330 161 G CA -0.256 44.779 45.100 -0.108 0.000 0.789 161 G HN 0.445 nan 8.290 nan 0.000 0.487 162 T N 0.431 114.830 114.554 -0.258 0.000 2.565 162 T HA -0.211 4.139 4.350 -0.000 0.000 0.265 162 T C 1.934 176.542 174.700 -0.154 0.000 1.082 162 T CA 2.450 64.371 62.100 -0.299 0.000 1.173 162 T CB -0.515 67.989 68.868 -0.607 0.000 0.864 162 T HN 0.342 nan 8.240 nan 0.000 0.425 163 F N 1.358 121.321 119.950 0.022 0.000 2.699 163 F HA 0.321 4.848 4.527 -0.000 0.000 0.298 163 F C 1.734 177.545 175.800 0.018 0.000 1.154 163 F CA -0.075 57.941 58.000 0.027 0.000 1.457 163 F CB 0.019 39.044 39.000 0.041 0.000 1.106 163 F HN 0.463 nan 8.300 nan 0.000 0.585 164 G N -0.021 108.855 108.800 0.127 0.000 2.373 164 G HA2 0.191 4.151 3.960 -0.000 0.000 0.250 164 G HA3 0.191 4.151 3.960 -0.000 0.000 0.250 164 G C -1.589 173.323 174.900 0.019 0.000 1.304 164 G CA -1.103 44.040 45.100 0.071 0.000 0.948 164 G HN -0.017 nan 8.290 nan 0.000 0.474 165 K N -1.027 119.381 120.400 0.014 0.000 2.400 165 K HA 0.755 5.075 4.320 -0.000 0.000 0.246 165 K C -1.291 175.307 176.600 -0.004 0.000 0.995 165 K CA -0.888 55.387 56.287 -0.020 0.000 0.840 165 K CB 3.006 35.500 32.500 -0.009 0.000 1.293 165 K HN 0.363 nan 8.250 nan 0.000 0.445 166 V N 2.871 122.764 119.914 -0.036 0.000 2.487 166 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 166 V C -0.611 175.475 176.094 -0.014 0.000 1.028 166 V CA -0.744 61.555 62.300 -0.001 0.000 0.860 166 V CB 1.371 33.197 31.823 0.005 0.000 0.991 166 V HN 0.595 nan 8.190 nan 0.000 0.427 167 I N 4.985 125.569 120.570 0.024 0.000 2.465 167 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 167 I C -0.371 175.729 176.117 -0.028 0.000 1.014 167 I CA -0.951 60.363 61.300 0.023 0.000 1.093 167 I CB 2.022 40.108 38.000 0.142 0.000 1.267 167 I HN 0.456 nan 8.210 nan 0.000 0.431 168 L N 8.754 129.898 121.223 -0.131 0.000 2.540 168 L HA 0.230 4.570 4.340 -0.000 0.000 0.276 168 L C -0.202 176.625 176.870 -0.072 0.000 1.212 168 L CA 0.584 55.288 54.840 -0.226 0.000 0.893 168 L CB 0.539 42.373 42.059 -0.375 0.000 1.138 168 L HN 0.458 nan 8.230 nan 0.000 0.491 169 V N 3.150 123.046 119.914 -0.031 0.000 3.130 169 V HA 0.704 4.824 4.120 -0.000 0.000 0.310 169 V C -0.669 175.459 176.094 0.057 0.000 1.158 169 V CA -1.110 61.170 62.300 -0.033 0.000 1.029 169 V CB 1.903 33.645 31.823 -0.136 0.000 1.057 169 V HN 0.915 nan 8.190 nan 0.000 0.436 170 R N 1.478 121.963 120.500 -0.025 0.000 2.409 170 R HA 0.415 4.755 4.340 -0.000 0.000 0.313 170 R C -0.245 176.035 176.300 -0.034 0.000 0.953 170 R CA -0.390 55.605 56.100 -0.176 0.000 0.849 170 R CB 1.518 31.541 30.300 -0.462 0.000 1.171 170 R HN 1.054 nan 8.270 nan 0.000 0.458 171 E N 3.760 124.017 120.200 0.094 0.000 2.493 171 E HA -0.088 4.262 4.350 -0.000 0.000 0.255 171 E C 0.034 176.487 176.600 -0.245 0.000 0.999 171 E CA 0.381 56.661 56.400 -0.200 0.000 0.934 171 E CB 0.838 30.553 29.700 0.024 0.000 0.940 171 E HN 0.555 nan 8.360 nan 0.000 0.473 172 K N 3.431 123.632 120.400 -0.331 0.000 2.097 172 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 172 K C 1.738 178.230 176.600 -0.178 0.000 1.050 172 K CA 1.190 57.344 56.287 -0.222 0.000 0.938 172 K CB 0.027 32.403 32.500 -0.206 0.000 0.718 172 K HN 0.567 nan 8.250 nan 0.000 0.442 173 A N 0.958 123.655 122.820 -0.205 0.000 2.168 173 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 173 A C 1.882 179.408 177.584 -0.096 0.000 1.152 173 A CA 1.727 53.675 52.037 -0.147 0.000 0.716 173 A CB -0.412 18.487 19.000 -0.169 0.000 0.794 173 A HN 0.464 nan 8.150 nan 0.000 0.465 174 T N -7.245 107.259 114.554 -0.084 0.000 2.992 174 T HA 0.438 4.788 4.350 -0.000 0.000 0.255 174 T C 1.475 176.154 174.700 -0.035 0.000 0.938 174 T CA 1.033 63.112 62.100 -0.033 0.000 0.895 174 T CB 0.339 69.219 68.868 0.019 0.000 1.221 174 T HN 1.584 nan 8.240 nan 0.000 0.512 175 G N 2.023 110.773 108.800 -0.085 0.000 2.217 175 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 175 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 175 G C 0.178 174.956 174.900 -0.204 0.000 0.990 175 G CA -0.141 44.880 45.100 -0.131 0.000 0.627 175 G HN 0.690 nan 8.290 nan 0.000 0.522 176 R N 0.035 120.485 120.500 -0.083 0.000 2.340 176 R HA 0.499 4.839 4.340 -0.000 0.000 0.300 176 R C -0.520 175.671 176.300 -0.183 0.000 1.069 176 R CA -0.339 55.728 56.100 -0.055 0.000 0.984 176 R CB 0.374 30.695 30.300 0.035 0.000 1.003 176 R HN 0.279 nan 8.270 nan 0.000 0.459 177 Y N 2.387 122.571 120.300 -0.195 0.000 2.310 177 Y HA 0.275 4.825 4.550 -0.000 0.000 0.326 177 Y C -0.194 175.473 175.900 -0.388 0.000 1.151 177 Y CA -0.052 57.957 58.100 -0.151 0.000 1.195 177 Y CB 0.791 39.213 38.460 -0.063 0.000 1.210 177 Y HN 0.427 nan 8.280 nan 0.000 0.483 178 Y N -0.124 120.300 120.300 0.206 0.000 2.638 178 Y HA 0.727 5.277 4.550 -0.000 0.000 0.339 178 Y C -0.437 175.498 175.900 0.059 0.000 1.084 178 Y CA -1.777 56.435 58.100 0.186 0.000 1.068 178 Y CB 1.520 40.090 38.460 0.182 0.000 1.294 178 Y HN 0.575 nan 8.280 nan 0.000 0.480 179 A N 2.204 125.211 122.820 0.312 0.000 2.292 179 A HA 0.676 4.996 4.320 -0.000 0.000 0.319 179 A C -0.835 176.851 177.584 0.169 0.000 1.206 179 A CA -0.574 51.569 52.037 0.176 0.000 0.835 179 A CB 0.474 19.628 19.000 0.258 0.000 1.164 179 A HN 0.770 nan 8.150 nan 0.000 0.505 180 M N 2.707 122.361 119.600 0.091 0.000 2.227 180 M HA 0.359 4.839 4.480 -0.000 0.000 0.335 180 M C -0.475 175.887 176.300 0.102 0.000 1.053 180 M CA -0.482 54.863 55.300 0.075 0.000 0.973 180 M CB 1.191 33.791 32.600 -0.000 0.000 1.623 180 M HN 0.702 nan 8.290 nan 0.000 0.434 181 K N 5.430 125.925 120.400 0.158 0.000 2.253 181 K HA 0.533 4.852 4.320 -0.000 0.000 0.277 181 K C -1.493 175.218 176.600 0.185 0.000 1.053 181 K CA -0.184 56.208 56.287 0.175 0.000 0.892 181 K CB 0.658 33.268 32.500 0.183 0.000 1.102 181 K HN 0.672 nan 8.250 nan 0.000 0.469 182 I N 6.502 127.133 120.570 0.101 0.000 2.389 182 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 182 I C -0.861 175.287 176.117 0.051 0.000 0.999 182 I CA -0.765 60.557 61.300 0.036 0.000 1.129 182 I CB 1.173 39.175 38.000 0.003 0.000 1.288 182 I HN 0.420 nan 8.210 nan 0.000 0.444 183 L N 6.087 127.325 121.223 0.025 0.000 2.386 183 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 183 L C -0.341 176.518 176.870 -0.018 0.000 0.993 183 L CA -0.894 53.976 54.840 0.050 0.000 0.819 183 L CB 2.116 44.233 42.059 0.096 0.000 1.294 183 L HN 0.488 nan 8.230 nan 0.000 0.414 184 R N 1.671 122.186 120.500 0.026 0.000 2.316 184 R HA 0.147 4.487 4.340 -0.000 0.000 0.314 184 R C 0.741 177.043 176.300 0.003 0.000 1.069 184 R CA -0.270 55.834 56.100 0.007 0.000 0.959 184 R CB 0.812 31.137 30.300 0.041 0.000 0.987 184 R HN 0.471 nan 8.270 nan 0.000 0.446 185 K N 1.799 122.172 120.400 -0.045 0.000 2.147 185 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 185 K C 1.394 178.036 176.600 0.070 0.000 1.049 185 K CA 1.432 57.712 56.287 -0.011 0.000 0.936 185 K CB 0.155 32.628 32.500 -0.044 0.000 0.722 185 K HN 0.434 nan 8.250 nan 0.000 0.446 186 E N 0.331 120.563 120.200 0.053 0.000 2.152 186 E HA -0.094 4.255 4.350 -0.000 0.000 0.192 186 E C 1.639 178.282 176.600 0.073 0.000 0.983 186 E CA 0.618 57.054 56.400 0.060 0.000 0.818 186 E CB 0.277 30.005 29.700 0.046 0.000 0.758 186 E HN 0.007 nan 8.360 nan 0.000 0.467 187 V N 0.406 120.375 119.914 0.092 0.000 2.407 187 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 187 V C 2.232 178.415 176.094 0.149 0.000 1.041 187 V CA 1.189 63.573 62.300 0.140 0.000 1.040 187 V CB -0.368 31.570 31.823 0.191 0.000 0.671 187 V HN 0.284 nan 8.190 nan 0.000 0.455 188 I N 0.136 120.764 120.570 0.098 0.000 2.151 188 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 188 I C 2.301 178.429 176.117 0.019 0.000 1.080 188 I CA 2.098 63.401 61.300 0.005 0.000 1.339 188 I CB -0.298 37.723 38.000 0.035 0.000 1.039 188 I HN 0.247 nan 8.210 nan 0.000 0.409 189 I N 0.428 121.033 120.570 0.058 0.000 2.353 189 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 189 I C 2.679 178.806 176.117 0.017 0.000 1.119 189 I CA 1.119 62.432 61.300 0.023 0.000 1.417 189 I CB -0.418 37.600 38.000 0.030 0.000 1.078 189 I HN 0.157 nan 8.210 nan 0.000 0.421 190 A N 0.359 123.205 122.820 0.044 0.000 1.968 190 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 190 A C 1.907 179.525 177.584 0.056 0.000 1.169 190 A CA 1.204 53.270 52.037 0.048 0.000 0.638 190 A CB -0.189 18.849 19.000 0.062 0.000 0.812 190 A HN 0.286 nan 8.150 nan 0.000 0.446 191 K N -0.289 120.156 120.400 0.076 0.000 2.681 191 K HA 0.142 4.462 4.320 -0.000 0.000 0.211 191 K C -0.622 176.000 176.600 0.037 0.000 1.075 191 K CA 0.126 56.471 56.287 0.095 0.000 1.141 191 K CB 0.073 32.704 32.500 0.218 0.000 0.896 191 K HN 0.349 nan 8.250 nan 0.000 0.470 192 D N 1.923 122.318 120.400 -0.007 0.000 2.737 192 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 192 D C -0.016 176.214 176.300 -0.117 0.000 1.155 192 D CA 0.844 54.810 54.000 -0.056 0.000 0.667 192 D CB -0.209 40.569 40.800 -0.036 0.000 1.060 192 D HN 0.204 nan 8.370 nan 0.000 0.427 193 E N -0.648 119.478 120.200 -0.125 0.000 2.411 193 E HA 0.105 4.455 4.350 -0.000 0.000 0.204 193 E C 1.556 178.079 176.600 -0.129 0.000 1.059 193 E CA 0.006 56.309 56.400 -0.161 0.000 1.112 193 E CB 0.424 29.937 29.700 -0.311 0.000 1.168 193 E HN 0.317 nan 8.360 nan 0.000 0.445 194 V N -0.044 119.788 119.914 -0.136 0.000 2.302 194 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 194 V C 2.463 178.526 176.094 -0.052 0.000 1.036 194 V CA 1.612 63.867 62.300 -0.074 0.000 1.020 194 V CB -0.893 30.822 31.823 -0.180 0.000 0.657 194 V HN 0.279 nan 8.190 nan 0.000 0.453 195 A N -0.116 122.614 122.820 -0.151 0.000 1.917 195 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 195 A C 2.009 179.593 177.584 -0.001 0.000 1.182 195 A CA 2.481 54.452 52.037 -0.110 0.000 0.633 195 A CB -0.984 17.902 19.000 -0.189 0.000 0.819 195 A HN 0.763 nan 8.150 nan 0.000 0.448 196 H N -0.988 118.095 119.070 0.023 0.000 2.293 196 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 196 H C 2.456 177.840 175.328 0.092 0.000 1.082 196 H CA 1.533 57.597 56.048 0.028 0.000 1.308 196 H CB -0.259 29.487 29.762 -0.026 0.000 1.375 196 H HN 0.468 nan 8.280 nan 0.000 0.495 197 T N 0.441 115.147 114.554 0.253 0.000 2.699 197 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 197 T C 2.251 177.230 174.700 0.465 0.000 1.036 197 T CA 1.475 63.795 62.100 0.366 0.000 1.147 197 T CB -0.452 68.626 68.868 0.350 0.000 0.862 197 T HN 0.095 nan 8.240 nan 0.000 0.446 198 V N 1.328 121.452 119.914 0.351 0.000 2.453 198 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 198 V C 2.767 178.995 176.094 0.224 0.000 1.048 198 V CA 1.832 64.331 62.300 0.331 0.000 1.049 198 V CB -1.098 30.852 31.823 0.213 0.000 0.672 198 V HN 0.521 nan 8.190 nan 0.000 0.457 199 T N -0.416 114.246 114.554 0.181 0.000 2.746 199 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 199 T C 1.873 176.659 174.700 0.142 0.000 1.039 199 T CA 1.819 64.002 62.100 0.138 0.000 1.142 199 T CB -0.172 68.780 68.868 0.140 0.000 0.866 199 T HN 0.625 nan 8.240 nan 0.000 0.444 200 E N 0.458 120.774 120.200 0.193 0.000 2.110 200 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 200 E C 2.374 179.058 176.600 0.140 0.000 0.988 200 E CA 1.135 57.640 56.400 0.176 0.000 0.804 200 E CB -0.137 29.651 29.700 0.147 0.000 0.745 200 E HN 0.336 nan 8.360 nan 0.000 0.458 201 S N -0.252 115.577 115.700 0.216 0.000 2.387 201 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 201 S C 1.995 176.538 174.600 -0.094 0.000 1.026 201 S CA 1.006 59.239 58.200 0.056 0.000 0.972 201 S CB -0.162 62.975 63.200 -0.105 0.000 0.814 201 S HN 0.242 nan 8.310 nan 0.000 0.477 202 R N 0.242 120.728 120.500 -0.023 0.000 2.092 202 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 202 R C 2.056 178.307 176.300 -0.081 0.000 1.119 202 R CA 1.453 57.519 56.100 -0.057 0.000 0.970 202 R CB -0.346 29.956 30.300 0.003 0.000 0.864 202 R HN 0.328 nan 8.270 nan 0.000 0.440 203 V N 1.326 121.207 119.914 -0.055 0.000 2.229 203 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 203 V C 2.351 178.331 176.094 -0.190 0.000 1.042 203 V CA 1.719 63.966 62.300 -0.087 0.000 1.000 203 V CB -0.433 31.373 31.823 -0.029 0.000 0.637 203 V HN 0.349 nan 8.190 nan 0.000 0.446 204 L N -0.387 120.682 121.223 -0.256 0.000 2.197 204 L HA -0.318 4.022 4.340 -0.000 0.000 0.215 204 L C 2.606 179.350 176.870 -0.212 0.000 1.095 204 L CA 1.653 56.330 54.840 -0.271 0.000 0.764 204 L CB -0.453 41.499 42.059 -0.178 0.000 0.897 204 L HN 0.476 nan 8.230 nan 0.000 0.436 205 Q N -0.702 118.923 119.800 -0.292 0.000 2.212 205 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 205 Q C 0.828 176.753 176.000 -0.125 0.000 0.950 205 Q CA 0.725 56.281 55.803 -0.410 0.000 0.863 205 Q CB 0.232 28.631 28.738 -0.565 0.000 0.944 205 Q HN 0.538 nan 8.270 nan 0.000 0.465 206 N N 1.126 119.778 118.700 -0.080 0.000 2.380 206 N HA 0.039 4.779 4.740 -0.000 0.000 0.255 206 N C -0.621 174.908 175.510 0.031 0.000 1.158 206 N CA 0.257 53.302 53.050 -0.007 0.000 0.878 206 N CB 1.036 39.512 38.487 -0.018 0.000 1.138 206 N HN 0.147 nan 8.380 nan 0.000 0.509 207 T N -1.952 112.630 114.554 0.048 0.000 2.886 207 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 207 T C -0.581 174.198 174.700 0.131 0.000 1.012 207 T CA -0.834 61.366 62.100 0.168 0.000 0.982 207 T CB 2.689 71.623 68.868 0.109 0.000 1.018 207 T HN -0.100 nan 8.240 nan 0.000 0.451 208 R N 1.243 121.839 120.500 0.161 0.000 2.539 208 R HA 0.640 4.980 4.340 -0.000 0.000 0.295 208 R C -1.850 174.247 176.300 -0.338 0.000 1.138 208 R CA -0.442 55.615 56.100 -0.072 0.000 0.936 208 R CB 0.650 30.930 30.300 -0.034 0.000 1.182 208 R HN 0.992 nan 8.270 nan 0.000 0.459 209 H N 3.058 121.853 119.070 -0.459 0.000 3.140 209 H HA 0.225 4.781 4.556 -0.000 0.000 0.336 209 H C -2.092 172.970 175.328 -0.443 0.000 1.142 209 H CA -1.171 54.525 56.048 -0.587 0.000 1.308 209 H CB 2.130 31.449 29.762 -0.738 0.000 1.970 209 H HN 0.336 nan 8.280 nan 0.000 0.521 210 P HA -0.098 nan 4.420 nan 0.000 0.220 210 P C 0.383 177.469 177.300 -0.358 0.000 1.148 210 P CA 1.068 63.804 63.100 -0.607 0.000 0.803 210 P CB 0.226 31.331 31.700 -0.992 0.000 0.782 211 F N -0.532 119.513 119.950 0.159 0.000 2.660 211 F HA 0.308 4.835 4.527 -0.000 0.000 0.302 211 F C 1.102 176.963 175.800 0.101 0.000 1.103 211 F CA -0.490 57.592 58.000 0.137 0.000 1.340 211 F CB -0.593 38.490 39.000 0.138 0.000 1.048 211 F HN -0.221 nan 8.300 nan 0.000 0.551 212 L N 0.169 121.514 121.223 0.203 0.000 2.346 212 L HA 0.424 4.764 4.340 -0.000 0.000 0.276 212 L C 0.321 177.277 176.870 0.144 0.000 1.006 212 L CA -0.784 54.171 54.840 0.191 0.000 0.817 212 L CB 1.734 43.873 42.059 0.132 0.000 1.272 212 L HN -0.099 nan 8.230 nan 0.000 0.421 213 T N 1.756 116.448 114.554 0.230 0.000 2.946 213 T HA 0.307 4.657 4.350 -0.000 0.000 0.311 213 T C 0.217 174.979 174.700 0.104 0.000 1.063 213 T CA -0.416 61.795 62.100 0.185 0.000 1.139 213 T CB 0.905 69.936 68.868 0.271 0.000 0.994 213 T HN 0.650 nan 8.240 nan 0.000 0.547 214 A N 2.831 125.720 122.820 0.115 0.000 2.288 214 A HA 0.621 4.941 4.320 -0.000 0.000 0.320 214 A C -0.415 177.401 177.584 0.386 0.000 1.217 214 A CA -0.767 51.355 52.037 0.141 0.000 0.840 214 A CB 0.540 19.448 19.000 -0.154 0.000 1.179 214 A HN 0.712 nan 8.150 nan 0.000 0.504 215 L N 2.225 123.677 121.223 0.381 0.000 2.313 215 L HA 0.413 4.753 4.340 -0.000 0.000 0.282 215 L C 1.089 178.225 176.870 0.442 0.000 1.092 215 L CA 0.268 55.339 54.840 0.384 0.000 0.831 215 L CB 0.890 43.118 42.059 0.283 0.000 1.159 215 L HN 0.864 nan 8.230 nan 0.000 0.442 216 K N 4.125 124.572 120.400 0.079 0.000 2.121 216 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 216 K C -0.790 175.382 176.600 -0.713 0.000 1.041 216 K CA 1.094 56.983 56.287 -0.663 0.000 0.969 216 K CB 0.186 32.035 32.500 -1.085 0.000 0.799 216 K HN 0.505 nan 8.250 nan 0.000 0.456 217 Y N -0.651 119.625 120.300 -0.040 0.000 2.457 217 Y HA 0.656 5.206 4.550 -0.000 0.000 0.343 217 Y C -0.901 175.076 175.900 0.128 0.000 0.994 217 Y CA -1.648 56.471 58.100 0.032 0.000 1.031 217 Y CB 2.112 40.609 38.460 0.062 0.000 1.246 217 Y HN 0.027 nan 8.280 nan 0.000 0.449 218 A N 4.156 127.146 122.820 0.283 0.000 2.343 218 A HA 0.926 5.246 4.320 -0.000 0.000 0.316 218 A C -1.383 176.323 177.584 0.204 0.000 1.104 218 A CA -0.574 51.441 52.037 -0.038 0.000 0.768 218 A CB 0.626 19.303 19.000 -0.539 0.000 1.213 218 A HN 0.725 nan 8.150 nan 0.000 0.456 219 F N -0.037 119.958 119.950 0.075 0.000 2.741 219 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 219 F C -0.898 174.957 175.800 0.093 0.000 1.153 219 F CA -0.984 57.084 58.000 0.114 0.000 0.931 219 F CB 1.130 40.145 39.000 0.025 0.000 1.335 219 F HN 0.666 nan 8.300 nan 0.000 0.460 220 Q N 0.408 120.266 119.800 0.095 0.000 2.456 220 Q HA 0.722 5.062 4.340 -0.000 0.000 0.283 220 Q C -1.059 174.947 176.000 0.010 0.000 1.084 220 Q CA -0.908 54.803 55.803 -0.154 0.000 0.801 220 Q CB 2.612 31.160 28.738 -0.317 0.000 1.434 220 Q HN 0.924 nan 8.270 nan 0.000 0.419 221 T N -3.075 111.424 114.554 -0.092 0.000 2.819 221 T HA 0.302 4.652 4.350 -0.000 0.000 0.271 221 T C 0.687 175.346 174.700 -0.069 0.000 0.986 221 T CA -0.410 61.617 62.100 -0.121 0.000 0.989 221 T CB 0.297 69.061 68.868 -0.174 0.000 1.396 221 T HN 0.624 nan 8.240 nan 0.000 0.597 222 H N 0.955 120.008 119.070 -0.028 0.000 2.423 222 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 222 H C 1.343 176.644 175.328 -0.045 0.000 1.075 222 H CA 1.838 57.870 56.048 -0.027 0.000 1.342 222 H CB -0.232 29.525 29.762 -0.008 0.000 1.395 222 H HN 0.791 nan 8.280 nan 0.000 0.530 223 D N -0.890 119.528 120.400 0.030 0.000 2.469 223 D HA 0.128 4.768 4.640 -0.000 0.000 0.213 223 D C 0.441 176.694 176.300 -0.078 0.000 1.135 223 D CA -0.137 53.858 54.000 -0.007 0.000 0.834 223 D CB 0.604 41.411 40.800 0.012 0.000 1.009 223 D HN 0.036 nan 8.370 nan 0.000 0.507 224 R N -0.359 120.055 120.500 -0.143 0.000 2.837 224 R HA 0.724 5.064 4.340 -0.000 0.000 0.271 224 R C -1.068 175.014 176.300 -0.364 0.000 0.993 224 R CA -0.672 55.306 56.100 -0.204 0.000 0.931 224 R CB 2.352 32.556 30.300 -0.160 0.000 1.206 224 R HN -0.080 nan 8.270 nan 0.000 0.474 225 L N 0.749 121.722 121.223 -0.416 0.000 2.362 225 L HA 0.660 5.000 4.340 -0.000 0.000 0.271 225 L C -1.005 175.610 176.870 -0.424 0.000 1.002 225 L CA -0.925 53.559 54.840 -0.594 0.000 0.818 225 L CB 2.222 43.785 42.059 -0.827 0.000 1.298 225 L HN 0.608 nan 8.230 nan 0.000 0.420 226 C N 2.213 121.171 119.300 -0.571 0.000 2.446 226 C HA 0.582 5.042 4.460 -0.000 0.000 0.329 226 C C -0.606 174.106 174.990 -0.464 0.000 1.166 226 C CA -0.881 57.786 59.018 -0.583 0.000 1.341 226 C CB 0.768 27.741 27.740 -1.278 0.000 1.970 226 C HN 0.421 nan 8.230 nan 0.000 0.452 227 F N 2.212 122.123 119.950 -0.064 0.000 2.444 227 F HA 0.530 5.057 4.527 -0.000 0.000 0.342 227 F C 0.167 175.978 175.800 0.019 0.000 1.121 227 F CA -0.879 57.124 58.000 0.006 0.000 0.997 227 F CB 1.138 40.169 39.000 0.051 0.000 1.130 227 F HN 0.210 nan 8.300 nan 0.000 0.454 228 V N 5.486 125.530 119.914 0.216 0.000 2.294 228 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 228 V C 0.023 176.198 176.094 0.135 0.000 1.027 228 V CA -0.361 61.999 62.300 0.101 0.000 0.823 228 V CB 0.320 32.152 31.823 0.015 0.000 1.030 228 V HN 0.755 nan 8.190 nan 0.000 0.457 229 M N 3.014 122.776 119.600 0.269 0.000 2.762 229 M HA 0.516 4.996 4.480 -0.000 0.000 0.306 229 M C 0.279 176.898 176.300 0.532 0.000 1.223 229 M CA -0.670 54.850 55.300 0.365 0.000 0.896 229 M CB 1.653 34.433 32.600 0.299 0.000 1.684 229 M HN 0.680 nan 8.290 nan 0.000 0.491 230 E N 0.767 121.284 120.200 0.528 0.000 2.392 230 E HA 0.000 4.350 4.350 -0.000 0.000 0.264 230 E C -1.405 175.437 176.600 0.403 0.000 1.024 230 E CA -0.347 56.338 56.400 0.476 0.000 0.903 230 E CB 0.539 30.448 29.700 0.347 0.000 0.963 230 E HN 0.534 nan 8.360 nan 0.000 0.432 231 Y N 2.029 122.451 120.300 0.204 0.000 2.359 231 Y HA 0.323 4.873 4.550 -0.000 0.000 0.334 231 Y C -0.401 175.614 175.900 0.192 0.000 1.058 231 Y CA -1.418 56.795 58.100 0.189 0.000 1.244 231 Y CB 0.793 39.339 38.460 0.144 0.000 1.187 231 Y HN 0.615 nan 8.280 nan 0.000 0.510 232 A N 6.858 129.721 122.820 0.072 0.000 2.798 232 A HA 0.202 4.522 4.320 -0.000 0.000 0.316 232 A C 1.023 178.419 177.584 -0.313 0.000 1.506 232 A CA -0.437 51.557 52.037 -0.072 0.000 1.162 232 A CB -0.776 18.279 19.000 0.093 0.000 1.138 232 A HN 1.004 nan 8.150 nan 0.000 0.532 233 N N 2.209 120.545 118.700 -0.607 0.000 2.192 233 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 233 N C 1.618 177.069 175.510 -0.098 0.000 1.013 233 N CA 1.657 54.434 53.050 -0.456 0.000 0.863 233 N CB 0.136 38.478 38.487 -0.242 0.000 0.990 233 N HN 0.699 nan 8.380 nan 0.000 0.430 234 G N 0.262 108.962 108.800 -0.166 0.000 2.848 234 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 234 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 234 G C 0.801 175.558 174.900 -0.239 0.000 1.152 234 G CA 0.493 45.452 45.100 -0.234 0.000 0.789 234 G HN 0.540 nan 8.290 nan 0.000 0.531 235 G N -0.051 108.472 108.800 -0.462 0.000 2.750 235 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.228 235 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.228 235 G C -0.332 174.461 174.900 -0.177 0.000 1.367 235 G CA -0.271 44.406 45.100 -0.705 0.000 0.871 235 G HN 0.513 nan 8.290 nan 0.000 0.560 236 E N -0.430 119.733 120.200 -0.062 0.000 2.313 236 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 236 E C 1.184 177.948 176.600 0.273 0.000 1.038 236 E CA -0.970 55.512 56.400 0.137 0.000 0.863 236 E CB 1.155 30.991 29.700 0.228 0.000 1.060 236 E HN 0.308 nan 8.360 nan 0.000 0.402 237 L N 1.708 123.064 121.223 0.220 0.000 2.127 237 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 237 L C 1.834 178.869 176.870 0.274 0.000 1.089 237 L CA 1.452 56.438 54.840 0.244 0.000 0.757 237 L CB -0.734 41.395 42.059 0.116 0.000 0.899 237 L HN 0.659 nan 8.230 nan 0.000 0.434 238 F N -0.653 119.371 119.950 0.122 0.000 2.120 238 F HA -0.343 4.184 4.527 -0.000 0.000 0.300 238 F C 2.403 178.257 175.800 0.091 0.000 1.095 238 F CA 1.607 59.663 58.000 0.094 0.000 1.249 238 F CB -0.581 38.477 39.000 0.098 0.000 0.995 238 F HN 0.137 nan 8.300 nan 0.000 0.480 239 F N 0.252 120.164 119.950 -0.062 0.000 2.102 239 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 239 F C 2.766 178.390 175.800 -0.294 0.000 1.105 239 F CA 2.152 60.008 58.000 -0.241 0.000 1.239 239 F CB -0.620 38.234 39.000 -0.243 0.000 0.991 239 F HN 0.024 nan 8.300 nan 0.000 0.474 240 H N -0.725 118.469 119.070 0.208 0.000 2.395 240 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 240 H C 2.122 177.427 175.328 -0.039 0.000 1.070 240 H CA 1.556 57.674 56.048 0.117 0.000 1.356 240 H CB -0.362 29.466 29.762 0.111 0.000 1.401 240 H HN 0.315 nan 8.280 nan 0.000 0.524 241 L N 0.713 121.923 121.223 -0.022 0.000 2.240 241 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 241 L C 2.233 178.915 176.870 -0.314 0.000 1.106 241 L CA 0.865 55.527 54.840 -0.296 0.000 0.793 241 L CB -0.243 41.598 42.059 -0.364 0.000 0.927 241 L HN -0.036 nan 8.230 nan 0.000 0.446 242 S N -0.626 114.840 115.700 -0.389 0.000 2.419 242 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 242 S C 2.057 176.451 174.600 -0.343 0.000 1.019 242 S CA 1.299 59.235 58.200 -0.440 0.000 0.982 242 S CB -0.248 62.561 63.200 -0.652 0.000 0.789 242 S HN 0.431 nan 8.310 nan 0.000 0.490 243 R N 0.828 121.139 120.500 -0.316 0.000 2.055 243 R HA 0.059 4.398 4.340 -0.000 0.000 0.221 243 R C 1.949 178.170 176.300 -0.132 0.000 1.154 243 R CA 0.821 56.783 56.100 -0.230 0.000 0.975 243 R CB -0.033 30.138 30.300 -0.215 0.000 0.869 243 R HN 0.181 nan 8.270 nan 0.000 0.437 244 E N 0.381 120.531 120.200 -0.084 0.000 2.268 244 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 244 E C 0.714 177.252 176.600 -0.104 0.000 0.995 244 E CA 0.478 56.853 56.400 -0.041 0.000 0.836 244 E CB 0.183 29.936 29.700 0.088 0.000 0.763 244 E HN 0.243 nan 8.360 nan 0.000 0.491 245 R N -1.679 118.713 120.500 -0.181 0.000 3.471 245 R HA -0.178 4.162 4.340 -0.000 0.000 0.317 245 R C 0.471 176.633 176.300 -0.231 0.000 0.656 245 R CA 1.358 57.345 56.100 -0.188 0.000 1.624 245 R CB -1.956 28.268 30.300 -0.126 0.000 1.657 245 R HN 0.261 nan 8.270 nan 0.000 0.468 246 V N 0.712 120.489 119.914 -0.229 0.000 2.966 246 V HA 0.601 4.721 4.120 -0.000 0.000 0.288 246 V C -1.329 174.723 176.094 -0.070 0.000 1.380 246 V CA -0.941 61.230 62.300 -0.215 0.000 0.966 246 V CB 1.758 33.514 31.823 -0.112 0.000 1.115 246 V HN 0.058 nan 8.190 nan 0.000 0.436 247 F N 2.927 122.874 119.950 -0.005 0.000 2.408 247 F HA 0.716 5.243 4.527 -0.000 0.000 0.325 247 F C 1.205 177.003 175.800 -0.005 0.000 1.082 247 F CA -0.179 57.824 58.000 0.004 0.000 1.032 247 F CB 1.478 40.510 39.000 0.053 0.000 1.259 247 F HN 0.721 nan 8.300 nan 0.000 0.503 248 T N -2.177 112.499 114.554 0.204 0.000 2.856 248 T HA 0.127 4.477 4.350 -0.000 0.000 0.306 248 T C 0.966 175.729 174.700 0.105 0.000 1.062 248 T CA -0.453 61.703 62.100 0.092 0.000 1.083 248 T CB 0.621 69.503 68.868 0.023 0.000 0.984 248 T HN 0.660 nan 8.240 nan 0.000 0.542 249 E N 0.446 120.694 120.200 0.081 0.000 2.085 249 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 249 E C 1.999 178.642 176.600 0.072 0.000 0.994 249 E CA 1.496 57.974 56.400 0.129 0.000 0.801 249 E CB -0.089 29.681 29.700 0.117 0.000 0.743 249 E HN 0.845 nan 8.360 nan 0.000 0.453 250 E N 0.821 121.007 120.200 -0.023 0.000 2.110 250 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 250 E C 1.979 178.529 176.600 -0.083 0.000 0.988 250 E CA 1.069 57.418 56.400 -0.085 0.000 0.804 250 E CB 0.060 29.699 29.700 -0.101 0.000 0.745 250 E HN 0.047 nan 8.360 nan 0.000 0.458 251 R N -0.548 119.890 120.500 -0.103 0.000 2.057 251 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 251 R C 2.261 178.449 176.300 -0.186 0.000 1.136 251 R CA 1.094 57.037 56.100 -0.261 0.000 0.952 251 R CB -0.414 29.673 30.300 -0.353 0.000 0.848 251 R HN 0.226 nan 8.270 nan 0.000 0.430 252 A N 1.600 124.479 122.820 0.098 0.000 1.929 252 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 252 A C 2.164 179.924 177.584 0.293 0.000 1.211 252 A CA 2.189 54.403 52.037 0.296 0.000 0.657 252 A CB -0.794 18.398 19.000 0.320 0.000 0.827 252 A HN 0.469 nan 8.150 nan 0.000 0.462 253 R N -1.860 118.792 120.500 0.254 0.000 2.081 253 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 253 R C 1.986 178.400 176.300 0.189 0.000 1.131 253 R CA 1.866 58.120 56.100 0.257 0.000 0.960 253 R CB -0.505 29.712 30.300 -0.139 0.000 0.856 253 R HN 0.506 nan 8.270 nan 0.000 0.436 254 F N 0.525 120.402 119.950 -0.121 0.000 2.046 254 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 254 F C 1.559 177.297 175.800 -0.103 0.000 1.123 254 F CA 1.680 59.553 58.000 -0.211 0.000 1.199 254 F CB -0.559 38.171 39.000 -0.450 0.000 0.972 254 F HN 0.012 nan 8.300 nan 0.000 0.474 255 Y N 0.709 121.037 120.300 0.046 0.000 2.181 255 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 255 Y C 2.781 178.660 175.900 -0.035 0.000 1.146 255 Y CA 0.759 58.825 58.100 -0.056 0.000 1.164 255 Y CB -1.620 36.898 38.460 0.096 0.000 0.982 255 Y HN 0.159 nan 8.280 nan 0.000 0.515 256 G N -0.238 108.739 108.800 0.295 0.000 2.446 256 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 256 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 256 G C 1.993 177.056 174.900 0.272 0.000 1.168 256 G CA 1.389 46.709 45.100 0.367 0.000 0.771 256 G HN 0.486 nan 8.290 nan 0.000 0.551 257 A N 0.861 123.795 122.820 0.191 0.000 1.908 257 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 257 A C 2.214 179.787 177.584 -0.019 0.000 1.181 257 A CA 1.994 54.059 52.037 0.048 0.000 0.627 257 A CB -0.365 18.517 19.000 -0.197 0.000 0.818 257 A HN 0.492 nan 8.150 nan 0.000 0.445 258 E N -0.409 119.615 120.200 -0.293 0.000 2.072 258 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 258 E C 1.953 178.442 176.600 -0.186 0.000 0.982 258 E CA 1.153 57.220 56.400 -0.555 0.000 0.803 258 E CB -0.319 28.672 29.700 -1.182 0.000 0.755 258 E HN 0.724 nan 8.360 nan 0.000 0.453 259 I N 1.052 121.571 120.570 -0.085 0.000 2.179 259 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 259 I C 2.479 178.606 176.117 0.017 0.000 1.088 259 I CA 0.844 62.129 61.300 -0.025 0.000 1.357 259 I CB -0.320 37.692 38.000 0.020 0.000 1.051 259 I HN -0.063 nan 8.210 nan 0.000 0.409 260 V N -0.168 119.805 119.914 0.097 0.000 2.343 260 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 260 V C 2.617 178.777 176.094 0.110 0.000 1.051 260 V CA 2.244 64.637 62.300 0.154 0.000 1.036 260 V CB -0.510 31.353 31.823 0.066 0.000 0.654 260 V HN 0.457 nan 8.190 nan 0.000 0.451 261 S N -0.648 115.151 115.700 0.166 0.000 2.382 261 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 261 S C 2.090 176.793 174.600 0.172 0.000 1.027 261 S CA 1.562 59.916 58.200 0.257 0.000 0.991 261 S CB -0.247 63.231 63.200 0.464 0.000 0.823 261 S HN 0.623 nan 8.310 nan 0.000 0.469 262 A N 1.532 124.386 122.820 0.055 0.000 1.841 262 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 262 A C 2.127 179.601 177.584 -0.183 0.000 1.195 262 A CA 1.364 53.258 52.037 -0.238 0.000 0.611 262 A CB -0.991 17.941 19.000 -0.113 0.000 0.835 262 A HN 0.540 nan 8.150 nan 0.000 0.443 263 L N -0.258 120.831 121.223 -0.223 0.000 2.189 263 L HA -0.230 4.110 4.340 -0.000 0.000 0.214 263 L C 2.696 179.304 176.870 -0.435 0.000 1.097 263 L CA 1.629 56.191 54.840 -0.464 0.000 0.764 263 L CB -0.504 41.103 42.059 -0.753 0.000 0.900 263 L HN 0.556 nan 8.230 nan 0.000 0.436 264 E N 0.020 120.157 120.200 -0.104 0.000 2.047 264 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 264 E C 2.179 178.823 176.600 0.073 0.000 0.987 264 E CA 1.544 57.967 56.400 0.038 0.000 0.799 264 E CB -0.222 29.536 29.700 0.095 0.000 0.752 264 E HN 0.478 nan 8.360 nan 0.000 0.449 265 Y N 1.573 121.838 120.300 -0.059 0.000 2.097 265 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 265 Y C 2.341 178.237 175.900 -0.007 0.000 1.152 265 Y CA 1.788 59.873 58.100 -0.026 0.000 1.136 265 Y CB -0.626 37.735 38.460 -0.165 0.000 0.975 265 Y HN -0.002 nan 8.280 nan 0.000 0.498 266 L N -0.727 120.431 121.223 -0.108 0.000 2.042 266 L HA -0.315 4.025 4.340 -0.000 0.000 0.210 266 L C 2.515 179.408 176.870 0.039 0.000 1.076 266 L CA 1.973 56.763 54.840 -0.084 0.000 0.749 266 L CB -0.836 41.260 42.059 0.061 0.000 0.893 266 L HN 0.422 nan 8.230 nan 0.000 0.432 267 H N -1.039 117.992 119.070 -0.065 0.000 2.387 267 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 267 H C 2.529 177.832 175.328 -0.041 0.000 1.090 267 H CA 1.148 57.183 56.048 -0.023 0.000 1.332 267 H CB 0.139 29.931 29.762 0.050 0.000 1.386 267 H HN 0.434 nan 8.280 nan 0.000 0.516 268 S N 0.925 116.658 115.700 0.054 0.000 2.447 268 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 268 S C 1.770 176.309 174.600 -0.101 0.000 1.006 268 S CA 0.573 58.762 58.200 -0.018 0.000 0.957 268 S CB 0.050 63.243 63.200 -0.012 0.000 0.773 268 S HN 0.272 nan 8.310 nan 0.000 0.507 269 R N 1.182 121.565 120.500 -0.194 0.000 2.334 269 R HA 0.171 4.511 4.340 -0.000 0.000 0.220 269 R C -0.451 175.796 176.300 -0.088 0.000 0.917 269 R CA 0.396 56.383 56.100 -0.189 0.000 1.073 269 R CB -0.885 29.225 30.300 -0.318 0.000 1.056 269 R HN 0.356 nan 8.270 nan 0.000 0.506 270 D N -0.128 120.243 120.400 -0.049 0.000 2.907 270 D HA -0.121 4.519 4.640 -0.000 0.000 0.226 270 D C -0.709 175.576 176.300 -0.025 0.000 1.141 270 D CA 0.663 54.642 54.000 -0.035 0.000 0.779 270 D CB -1.592 39.188 40.800 -0.033 0.000 1.095 270 D HN -0.006 nan 8.370 nan 0.000 0.430 271 V N 0.272 120.186 119.914 0.001 0.000 2.555 271 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 271 V C 0.523 176.667 176.094 0.084 0.000 1.038 271 V CA -0.853 61.473 62.300 0.043 0.000 0.887 271 V CB 2.534 34.401 31.823 0.072 0.000 0.991 271 V HN -0.056 nan 8.190 nan 0.000 0.434 272 V N 4.508 124.458 119.914 0.061 0.000 2.384 272 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 272 V C 0.283 176.455 176.094 0.130 0.000 1.020 272 V CA -0.291 62.051 62.300 0.069 0.000 0.850 272 V CB 1.361 33.174 31.823 -0.017 0.000 0.987 272 V HN 0.899 nan 8.190 nan 0.000 0.436 273 Y N 4.591 124.926 120.300 0.058 0.000 2.286 273 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 273 Y C 1.890 177.772 175.900 -0.029 0.000 1.124 273 Y CA 1.337 59.447 58.100 0.016 0.000 1.178 273 Y CB 0.095 38.540 38.460 -0.025 0.000 1.010 273 Y HN 0.681 nan 8.280 nan 0.000 0.536 274 R N -0.365 120.066 120.500 -0.115 0.000 3.977 274 R HA -0.244 4.096 4.340 -0.000 0.000 0.428 274 R C -0.698 175.427 176.300 -0.292 0.000 1.079 274 R CA 1.253 57.250 56.100 -0.172 0.000 1.269 274 R CB -1.935 28.282 30.300 -0.139 0.000 1.856 274 R HN 0.379 nan 8.270 nan 0.000 0.551 275 D N 0.215 120.330 120.400 -0.476 0.000 3.100 275 D HA 0.205 4.845 4.640 -0.000 0.000 0.350 275 D C -0.424 175.862 176.300 -0.025 0.000 1.310 275 D CA -0.257 53.531 54.000 -0.353 0.000 0.741 275 D CB 0.341 40.831 40.800 -0.516 0.000 1.248 275 D HN 0.066 nan 8.370 nan 0.000 0.527 276 I N 2.422 123.054 120.570 0.103 0.000 2.452 276 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 276 I C 0.560 176.508 176.117 -0.281 0.000 1.079 276 I CA 0.299 61.637 61.300 0.063 0.000 1.387 276 I CB 0.177 38.227 38.000 0.084 0.000 1.404 276 I HN 0.166 nan 8.210 nan 0.000 0.522 277 K N 4.687 124.887 120.400 -0.334 0.000 2.578 277 K HA 0.439 4.759 4.320 -0.000 0.000 0.287 277 K C -0.016 176.472 176.600 -0.186 0.000 1.010 277 K CA -0.952 54.953 56.287 -0.637 0.000 0.889 277 K CB 1.310 33.197 32.500 -1.022 0.000 1.514 277 K HN 0.164 nan 8.250 nan 0.000 0.424 278 L N 0.600 121.817 121.223 -0.011 0.000 2.191 278 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 278 L C 1.578 178.514 176.870 0.110 0.000 1.103 278 L CA 1.466 56.389 54.840 0.137 0.000 0.769 278 L CB -0.408 41.839 42.059 0.313 0.000 0.908 278 L HN 0.729 nan 8.230 nan 0.000 0.438 279 E N -0.020 120.176 120.200 -0.007 0.000 2.150 279 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 279 E C 1.590 178.185 176.600 -0.009 0.000 0.985 279 E CA 0.793 57.175 56.400 -0.030 0.000 0.814 279 E CB -0.076 29.527 29.700 -0.161 0.000 0.752 279 E HN 0.368 nan 8.360 nan 0.000 0.466 280 N N -0.201 118.469 118.700 -0.050 0.000 2.398 280 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 280 N C -0.479 175.005 175.510 -0.043 0.000 1.122 280 N CA 0.278 53.302 53.050 -0.043 0.000 0.866 280 N CB 0.378 38.842 38.487 -0.038 0.000 0.970 280 N HN 0.125 nan 8.380 nan 0.000 0.462 281 L N 1.274 122.484 121.223 -0.021 0.000 2.262 281 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 281 L C 0.006 176.875 176.870 -0.001 0.000 1.035 281 L CA -0.111 54.712 54.840 -0.028 0.000 0.820 281 L CB 0.796 42.836 42.059 -0.032 0.000 1.204 281 L HN -0.153 nan 8.230 nan 0.000 0.424 282 M N 3.584 123.187 119.600 0.004 0.000 2.777 282 M HA 0.561 5.041 4.480 -0.000 0.000 0.307 282 M C -0.965 175.325 176.300 -0.017 0.000 1.228 282 M CA -0.859 54.448 55.300 0.013 0.000 0.871 282 M CB 2.489 35.125 32.600 0.060 0.000 1.721 282 M HN 0.319 nan 8.290 nan 0.000 0.487 283 L N 1.405 122.605 121.223 -0.038 0.000 2.333 283 L HA 0.329 4.669 4.340 -0.000 0.000 0.280 283 L C -0.302 176.551 176.870 -0.028 0.000 1.004 283 L CA -0.653 54.158 54.840 -0.048 0.000 0.820 283 L CB 1.519 43.499 42.059 -0.131 0.000 1.247 283 L HN 0.684 nan 8.230 nan 0.000 0.416 284 D N 2.059 122.480 120.400 0.035 0.000 2.440 284 D HA 0.064 4.704 4.640 -0.000 0.000 0.269 284 D C 0.997 177.273 176.300 -0.041 0.000 1.249 284 D CA -0.458 53.551 54.000 0.015 0.000 1.055 284 D CB 0.531 41.385 40.800 0.090 0.000 1.104 284 D HN 0.514 nan 8.370 nan 0.000 0.561 285 K N -0.862 119.516 120.400 -0.037 0.000 2.147 285 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 285 K C 0.409 176.968 176.600 -0.068 0.000 1.049 285 K CA 1.322 57.575 56.287 -0.057 0.000 0.936 285 K CB -0.278 32.205 32.500 -0.028 0.000 0.722 285 K HN 0.210 nan 8.250 nan 0.000 0.446 286 D N 0.188 120.584 120.400 -0.007 0.000 2.355 286 D HA 0.061 4.701 4.640 -0.000 0.000 0.218 286 D C 1.048 177.238 176.300 -0.184 0.000 1.004 286 D CA 1.129 55.115 54.000 -0.023 0.000 0.880 286 D CB 0.676 41.575 40.800 0.165 0.000 0.911 286 D HN 0.588 nan 8.370 nan 0.000 0.528 287 G N 0.027 108.725 108.800 -0.170 0.000 2.179 287 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 287 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 287 G C 0.193 175.061 174.900 -0.055 0.000 0.990 287 G CA -0.401 44.573 45.100 -0.211 0.000 0.646 287 G HN 0.374 nan 8.290 nan 0.000 0.517 288 H N 0.409 119.600 119.070 0.203 0.000 2.562 288 H HA 0.374 4.930 4.556 -0.000 0.000 0.352 288 H C 1.134 176.574 175.328 0.186 0.000 1.125 288 H CA -0.268 55.967 56.048 0.311 0.000 1.379 288 H CB 0.980 30.977 29.762 0.393 0.000 1.464 288 H HN 0.068 nan 8.280 nan 0.000 0.563 289 I N 2.389 123.095 120.570 0.227 0.000 2.813 289 I HA -0.082 4.088 4.170 -0.000 0.000 0.287 289 I C 0.536 176.772 176.117 0.198 0.000 1.196 289 I CA 0.577 61.921 61.300 0.074 0.000 1.421 289 I CB 0.241 38.197 38.000 -0.074 0.000 1.365 289 I HN 0.320 nan 8.210 nan 0.000 0.591 290 K N 6.834 127.311 120.400 0.129 0.000 2.507 290 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 290 K C -0.765 175.885 176.600 0.084 0.000 0.943 290 K CA -0.629 55.752 56.287 0.157 0.000 0.794 290 K CB 2.365 34.958 32.500 0.154 0.000 1.188 290 K HN 0.410 nan 8.250 nan 0.000 0.428 291 I N 2.993 123.606 120.570 0.072 0.000 2.416 291 I HA 0.093 4.263 4.170 -0.000 0.000 0.288 291 I C 0.906 177.039 176.117 0.026 0.000 1.051 291 I CA -0.044 61.215 61.300 -0.070 0.000 1.375 291 I CB 0.724 38.548 38.000 -0.293 0.000 1.407 291 I HN 0.559 nan 8.210 nan 0.000 0.516 292 T N 1.270 115.787 114.554 -0.061 0.000 2.950 292 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 292 T C -0.630 173.925 174.700 -0.241 0.000 1.035 292 T CA -0.817 61.287 62.100 0.006 0.000 1.028 292 T CB 1.696 70.613 68.868 0.082 0.000 1.109 292 T HN 0.655 nan 8.240 nan 0.000 0.514 293 D N 0.091 120.412 120.400 -0.131 0.000 5.148 293 D HA -0.146 4.494 4.640 -0.000 0.000 0.234 293 D C -1.069 174.992 176.300 -0.397 0.000 1.348 293 D CA 0.429 54.335 54.000 -0.156 0.000 1.228 293 D CB -0.626 40.106 40.800 -0.113 0.000 0.664 293 D HN 0.645 nan 8.370 nan 0.000 0.328 294 F N 0.125 120.091 119.950 0.026 0.000 2.772 294 F HA 0.273 4.800 4.527 -0.000 0.000 0.316 294 F C 2.128 177.896 175.800 -0.054 0.000 1.114 294 F CA 0.055 58.076 58.000 0.035 0.000 1.191 294 F CB 0.759 39.815 39.000 0.093 0.000 1.065 294 F HN 0.440 nan 8.300 nan 0.000 0.534 295 G N 0.724 109.531 108.800 0.012 0.000 2.442 295 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 295 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 295 G C 1.515 176.335 174.900 -0.133 0.000 1.141 295 G CA 0.742 45.829 45.100 -0.021 0.000 0.763 295 G HN 0.363 nan 8.290 nan 0.000 0.554 296 L N 0.712 121.776 121.223 -0.265 0.000 2.599 296 L HA 0.148 4.488 4.340 -0.000 0.000 0.230 296 L C 0.877 177.649 176.870 -0.164 0.000 1.141 296 L CA -0.851 53.810 54.840 -0.299 0.000 0.877 296 L CB -0.282 41.560 42.059 -0.362 0.000 1.009 296 L HN 0.137 nan 8.230 nan 0.000 0.447 297 C N 0.728 119.972 119.300 -0.092 0.000 2.703 297 C HA 0.094 4.554 4.460 -0.000 0.000 0.411 297 C C 0.889 175.893 174.990 0.024 0.000 1.290 297 C CA -0.372 58.639 59.018 -0.011 0.000 2.054 297 C CB 0.048 27.852 27.740 0.107 0.000 2.732 297 C HN 0.178 nan 8.230 nan 0.000 0.650 298 K N 1.732 122.146 120.400 0.023 0.000 2.164 298 K HA 0.424 4.744 4.320 -0.000 0.000 0.258 298 K C -0.249 176.360 176.600 0.016 0.000 0.951 298 K CA -0.023 56.274 56.287 0.015 0.000 0.844 298 K CB 0.715 33.209 32.500 -0.009 0.000 1.099 298 K HN 0.741 nan 8.250 nan 0.000 0.435 299 E N 1.075 121.280 120.200 0.009 0.000 2.232 299 E HA 0.414 4.764 4.350 -0.000 0.000 0.264 299 E C -0.116 176.475 176.600 -0.014 0.000 0.973 299 E CA -0.762 55.640 56.400 0.003 0.000 0.849 299 E CB 1.253 30.958 29.700 0.009 0.000 1.198 299 E HN 0.770 nan 8.360 nan 0.000 0.407 300 G N 1.641 110.430 108.800 -0.018 0.000 2.305 300 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.287 300 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.287 300 G C -0.111 174.769 174.900 -0.034 0.000 1.036 300 G CA -0.084 45.002 45.100 -0.024 0.000 0.887 300 G HN 0.252 nan 8.290 nan 0.000 0.505 301 I N 1.766 122.311 120.570 -0.042 0.000 2.337 301 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 301 I C 0.752 176.835 176.117 -0.057 0.000 1.041 301 I CA -0.814 60.452 61.300 -0.057 0.000 1.199 301 I CB 0.563 38.518 38.000 -0.076 0.000 1.370 301 I HN 0.365 nan 8.210 nan 0.000 0.470 302 S N 4.388 120.064 115.700 -0.041 0.000 2.621 302 S HA 0.649 5.119 4.470 -0.000 0.000 0.302 302 S C 0.068 174.655 174.600 -0.021 0.000 1.093 302 S CA -0.557 57.626 58.200 -0.028 0.000 1.017 302 S CB 2.677 65.867 63.200 -0.016 0.000 1.077 302 S HN 0.629 nan 8.310 nan 0.000 0.517 303 D N 1.636 122.033 120.400 -0.005 0.000 3.899 303 D HA -0.209 4.431 4.640 -0.000 0.000 0.146 303 D C 0.798 177.100 176.300 0.003 0.000 0.820 303 D CA 2.180 56.184 54.000 0.007 0.000 1.056 303 D CB -1.495 39.310 40.800 0.007 0.000 0.474 303 D HN 1.032 nan 8.370 nan 0.000 0.457 304 G N 0.584 109.385 108.800 0.001 0.000 4.637 304 G HA2 0.574 4.534 3.960 -0.000 0.000 0.308 304 G HA3 0.574 4.534 3.960 -0.000 0.000 0.308 304 G C -0.029 174.861 174.900 -0.016 0.000 1.377 304 G CA 0.674 45.775 45.100 0.001 0.000 1.176 304 G HN 0.600 nan 8.290 nan 0.000 0.601 305 A N 0.883 123.684 122.820 -0.031 0.000 2.322 305 A HA 0.800 5.120 4.320 -0.000 0.000 0.269 305 A C 0.799 178.340 177.584 -0.073 0.000 1.094 305 A CA 0.076 52.083 52.037 -0.050 0.000 0.807 305 A CB 0.637 19.605 19.000 -0.053 0.000 1.047 305 A HN 0.712 nan 8.150 nan 0.000 0.487 306 T N -0.906 113.588 114.554 -0.101 0.000 2.942 306 T HA 0.801 5.151 4.350 -0.000 0.000 0.289 306 T C -0.269 174.280 174.700 -0.252 0.000 1.044 306 T CA -0.670 61.332 62.100 -0.163 0.000 1.023 306 T CB 1.042 69.831 68.868 -0.132 0.000 1.123 306 T HN 0.578 nan 8.240 nan 0.000 0.512 307 M N 0.771 120.084 119.600 -0.479 0.000 2.575 307 M HA 0.553 5.033 4.480 -0.000 0.000 0.284 307 M C -0.728 175.153 176.300 -0.700 0.000 1.253 307 M CA -0.924 54.034 55.300 -0.571 0.000 0.861 307 M CB 2.916 35.113 32.600 -0.672 0.000 1.733 307 M HN 0.619 nan 8.290 nan 0.000 0.462 311 C N 3.059 122.185 119.300 -0.291 0.000 3.314 311 C HA 1.045 5.505 4.460 -0.000 0.000 0.344 311 C C 0.415 175.222 174.990 -0.304 0.000 1.461 311 C CA 0.012 58.861 59.018 -0.281 0.000 1.249 311 C CB 1.202 28.880 27.740 -0.103 0.000 1.632 311 C HN 2.288 nan 8.230 nan 0.000 0.452 312 G N 0.672 109.324 108.800 -0.247 0.000 2.464 312 G HA2 0.305 4.265 3.960 -0.000 0.000 0.216 312 G HA3 0.305 4.265 3.960 -0.000 0.000 0.216 312 G C -0.555 174.249 174.900 -0.160 0.000 1.186 312 G CA 0.051 45.027 45.100 -0.206 0.000 1.010 312 G HN 1.791 nan 8.290 nan 0.000 0.585 313 T N 2.728 117.236 114.554 -0.078 0.000 2.840 313 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 313 T C -1.507 173.254 174.700 0.102 0.000 0.991 313 T CA -0.438 61.675 62.100 0.020 0.000 0.964 313 T CB 2.529 71.433 68.868 0.060 0.000 0.954 313 T HN 0.300 nan 8.240 nan 0.000 0.438 314 P HA -0.147 nan 4.420 nan 0.000 0.216 314 P C 1.212 178.599 177.300 0.146 0.000 1.157 314 P CA 1.205 64.328 63.100 0.037 0.000 0.880 314 P CB 0.316 31.767 31.700 -0.415 0.000 0.791 315 E N -2.175 118.114 120.200 0.149 0.000 2.204 315 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 315 E C 1.171 177.795 176.600 0.041 0.000 0.989 315 E CA 1.062 57.517 56.400 0.091 0.000 0.824 315 E CB -0.713 28.998 29.700 0.017 0.000 0.756 315 E HN 0.457 nan 8.360 nan 0.000 0.477 316 Y N -0.326 120.088 120.300 0.190 0.000 2.493 316 Y HA 0.242 4.792 4.550 -0.000 0.000 0.275 316 Y C 0.119 176.193 175.900 0.289 0.000 1.183 316 Y CA -0.314 57.938 58.100 0.253 0.000 1.258 316 Y CB 0.230 38.784 38.460 0.158 0.000 1.108 316 Y HN -0.115 nan 8.280 nan 0.000 0.521 317 L N 0.963 122.337 121.223 0.252 0.000 2.367 317 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 317 L C 0.681 177.344 176.870 -0.345 0.000 1.129 317 L CA -0.742 54.086 54.840 -0.020 0.000 0.839 317 L CB 0.646 42.643 42.059 -0.103 0.000 1.133 317 L HN 0.118 nan 8.230 nan 0.000 0.453 318 A N 5.538 127.959 122.820 -0.666 0.000 2.407 318 A HA 0.314 4.634 4.320 -0.000 0.000 0.248 318 A C -1.593 175.435 177.584 -0.926 0.000 1.082 318 A CA -1.135 50.091 52.037 -1.352 0.000 0.785 318 A CB 0.096 18.615 19.000 -0.802 0.000 1.020 318 A HN 0.594 nan 8.150 nan 0.000 0.489 319 P HA -0.209 nan 4.420 nan 0.000 0.217 319 P C 1.284 178.348 177.300 -0.394 0.000 1.148 319 P CA 1.732 64.480 63.100 -0.588 0.000 0.828 319 P CB 0.160 31.560 31.700 -0.500 0.000 0.783 320 E N -0.438 119.548 120.200 -0.356 0.000 2.285 320 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 320 E C 1.556 178.023 176.600 -0.223 0.000 0.997 320 E CA 1.013 57.284 56.400 -0.215 0.000 0.845 320 E CB -1.043 28.585 29.700 -0.121 0.000 0.782 320 E HN 0.111 nan 8.360 nan 0.000 0.491 321 V N 1.266 120.959 119.914 -0.368 0.000 3.041 321 V HA -0.082 4.038 4.120 -0.000 0.000 0.260 321 V C 2.205 178.153 176.094 -0.244 0.000 1.105 321 V CA 0.854 62.919 62.300 -0.392 0.000 1.125 321 V CB -0.474 31.005 31.823 -0.573 0.000 0.730 321 V HN 0.177 nan 8.190 nan 0.000 0.479 322 L N -0.509 120.528 121.223 -0.310 0.000 2.592 322 L HA 0.217 4.557 4.340 -0.000 0.000 0.227 322 L C 0.688 177.372 176.870 -0.311 0.000 1.127 322 L CA 0.360 54.975 54.840 -0.375 0.000 0.884 322 L CB 0.023 41.832 42.059 -0.417 0.000 1.065 322 L HN 0.331 nan 8.230 nan 0.000 0.457 323 E N 0.029 120.090 120.200 -0.232 0.000 2.231 323 E HA 0.152 4.502 4.350 -0.000 0.000 0.277 323 E C -0.605 175.906 176.600 -0.149 0.000 0.999 323 E CA -0.810 55.489 56.400 -0.170 0.000 0.827 323 E CB 1.263 30.891 29.700 -0.121 0.000 1.101 323 E HN -0.002 nan 8.360 nan 0.000 0.393 324 D N 2.034 122.352 120.400 -0.137 0.000 2.370 324 D HA -0.051 4.589 4.640 -0.000 0.000 0.235 324 D C 0.620 176.885 176.300 -0.059 0.000 1.228 324 D CA 0.840 54.772 54.000 -0.113 0.000 0.884 324 D CB 0.427 41.168 40.800 -0.098 0.000 1.201 324 D HN 0.474 nan 8.370 nan 0.000 0.456 325 N N -0.242 118.434 118.700 -0.039 0.000 6.681 325 N HA -0.189 4.551 4.740 -0.000 0.000 0.407 325 N C -1.036 174.492 175.510 0.029 0.000 0.934 325 N CA 0.656 53.697 53.050 -0.015 0.000 1.206 325 N CB -0.398 38.075 38.487 -0.024 0.000 0.835 325 N HN 0.596 nan 8.380 nan 0.000 0.310 326 D N -0.350 120.049 120.400 -0.001 0.000 2.387 326 D HA 0.565 5.205 4.640 -0.000 0.000 0.251 326 D C -0.210 176.113 176.300 0.038 0.000 1.141 326 D CA 0.321 54.289 54.000 -0.054 0.000 0.987 326 D CB 0.424 41.153 40.800 -0.118 0.000 1.116 326 D HN 0.535 nan 8.370 nan 0.000 0.491 327 Y N -3.440 116.842 120.300 -0.030 0.000 2.609 327 Y HA 0.700 5.250 4.550 -0.000 0.000 0.336 327 Y C -0.257 175.629 175.900 -0.023 0.000 1.129 327 Y CA -1.324 56.758 58.100 -0.030 0.000 1.040 327 Y CB 1.042 39.478 38.460 -0.040 0.000 1.310 327 Y HN 0.589 nan 8.280 nan 0.000 0.460 328 G N 0.761 109.683 108.800 0.203 0.000 2.887 328 G HA2 0.446 4.406 3.960 -0.000 0.000 0.277 328 G HA3 0.446 4.406 3.960 -0.000 0.000 0.277 328 G C -0.058 174.930 174.900 0.147 0.000 1.346 328 G CA -0.972 44.188 45.100 0.100 0.000 1.058 328 G HN 0.956 nan 8.290 nan 0.000 0.535 329 R N -1.208 119.321 120.500 0.047 0.000 2.280 329 R HA 0.204 4.544 4.340 -0.000 0.000 0.207 329 R C 2.126 178.471 176.300 0.075 0.000 1.043 329 R CA 1.237 57.313 56.100 -0.040 0.000 1.006 329 R CB -0.359 29.768 30.300 -0.288 0.000 0.885 329 R HN 0.358 nan 8.270 nan 0.000 0.467 330 A N 2.159 125.107 122.820 0.213 0.000 2.042 330 A HA -0.199 4.121 4.320 -0.000 0.000 0.222 330 A C 2.404 180.165 177.584 0.294 0.000 1.167 330 A CA 1.961 54.220 52.037 0.370 0.000 0.649 330 A CB -0.788 18.387 19.000 0.292 0.000 0.809 330 A HN 0.363 nan 8.150 nan 0.000 0.457 331 V N -1.965 118.052 119.914 0.172 0.000 2.469 331 V HA -0.264 3.855 4.120 -0.000 0.000 0.251 331 V C 1.773 177.960 176.094 0.156 0.000 1.064 331 V CA 2.459 64.837 62.300 0.129 0.000 1.066 331 V CB -0.952 30.872 31.823 0.002 0.000 0.667 331 V HN 0.407 nan 8.190 nan 0.000 0.461 332 D N -0.046 120.370 120.400 0.027 0.000 2.178 332 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 332 D C 1.786 177.989 176.300 -0.161 0.000 0.980 332 D CA 1.790 55.721 54.000 -0.116 0.000 0.842 332 D CB -0.326 40.326 40.800 -0.246 0.000 0.948 332 D HN 0.765 nan 8.370 nan 0.000 0.472 333 W N 0.223 121.674 121.300 0.251 0.000 2.453 333 W HA -0.017 4.643 4.660 -0.000 0.000 0.289 333 W C 2.374 179.019 176.519 0.211 0.000 1.215 333 W CA -0.342 57.119 57.345 0.194 0.000 1.297 333 W CB -0.612 28.951 29.460 0.173 0.000 1.113 333 W HN 0.025 nan 8.180 nan 0.000 0.551 334 W N 1.859 123.330 121.300 0.286 0.000 2.318 334 W HA -0.219 4.441 4.660 -0.000 0.000 0.313 334 W C 1.942 178.577 176.519 0.192 0.000 1.221 334 W CA 2.499 59.966 57.345 0.203 0.000 1.266 334 W CB -1.088 28.453 29.460 0.136 0.000 1.150 334 W HN 0.007 nan 8.180 nan 0.000 0.496 335 G N 1.514 110.540 108.800 0.377 0.000 2.469 335 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 335 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 335 G C 1.385 176.385 174.900 0.167 0.000 1.150 335 G CA 1.283 46.550 45.100 0.279 0.000 0.763 335 G HN 0.319 nan 8.290 nan 0.000 0.561 336 L N 1.619 122.936 121.223 0.156 0.000 2.141 336 L HA 0.184 4.524 4.340 -0.000 0.000 0.209 336 L C 2.746 179.688 176.870 0.120 0.000 1.094 336 L CA 2.140 57.081 54.840 0.168 0.000 0.763 336 L CB -0.977 41.250 42.059 0.280 0.000 0.908 336 L HN 0.158 nan 8.230 nan 0.000 0.437 337 G N -1.221 107.600 108.800 0.034 0.000 2.402 337 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 337 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 337 G C 1.477 176.307 174.900 -0.117 0.000 1.162 337 G CA 1.003 46.053 45.100 -0.084 0.000 0.777 337 G HN 0.328 nan 8.290 nan 0.000 0.539 338 V N 1.180 120.990 119.914 -0.173 0.000 2.453 338 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 338 V C 3.129 179.282 176.094 0.098 0.000 1.048 338 V CA 1.666 63.902 62.300 -0.107 0.000 1.049 338 V CB -0.182 31.591 31.823 -0.084 0.000 0.672 338 V HN 0.405 nan 8.190 nan 0.000 0.457 339 V N -2.734 117.295 119.914 0.193 0.000 2.379 339 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 339 V C 2.346 178.548 176.094 0.179 0.000 1.044 339 V CA 1.522 63.957 62.300 0.225 0.000 1.036 339 V CB -0.708 31.242 31.823 0.213 0.000 0.664 339 V HN 0.337 nan 8.190 nan 0.000 0.453 340 M N -0.394 119.297 119.600 0.151 0.000 2.149 340 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 340 M C 2.317 178.667 176.300 0.085 0.000 1.064 340 M CA 2.126 57.497 55.300 0.118 0.000 1.102 340 M CB -1.333 31.295 32.600 0.046 0.000 1.369 340 M HN 0.653 nan 8.290 nan 0.000 0.408 341 Y N 1.261 121.539 120.300 -0.036 0.000 2.263 341 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 341 Y C 2.151 178.017 175.900 -0.056 0.000 1.130 341 Y CA 1.593 59.659 58.100 -0.056 0.000 1.179 341 Y CB -0.149 38.248 38.460 -0.105 0.000 0.998 341 Y HN 0.323 nan 8.280 nan 0.000 0.532 342 E N -0.425 119.903 120.200 0.214 0.000 2.106 342 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 342 E C 2.142 178.724 176.600 -0.030 0.000 0.984 342 E CA 1.461 57.922 56.400 0.102 0.000 0.806 342 E CB -0.184 29.579 29.700 0.105 0.000 0.750 342 E HN 0.530 nan 8.360 nan 0.000 0.458 343 M N -0.382 119.221 119.600 0.005 0.000 2.229 343 M HA -0.116 4.363 4.480 -0.000 0.000 0.264 343 M C 2.116 178.390 176.300 -0.044 0.000 1.063 343 M CA 1.319 56.593 55.300 -0.042 0.000 1.114 343 M CB 0.059 32.815 32.600 0.261 0.000 1.387 343 M HN 0.166 nan 8.290 nan 0.000 0.420 344 M N -1.966 117.601 119.600 -0.056 0.000 2.691 344 M HA -0.009 4.471 4.480 -0.000 0.000 0.261 344 M C 1.607 177.807 176.300 -0.167 0.000 1.227 344 M CA 0.668 55.919 55.300 -0.082 0.000 1.197 344 M CB 0.357 32.899 32.600 -0.097 0.000 1.294 344 M HN 0.276 nan 8.290 nan 0.000 0.508 345 C N 0.493 119.618 119.300 -0.292 0.000 2.791 345 C HA 0.371 4.831 4.460 -0.000 0.000 0.270 345 C C 1.694 176.577 174.990 -0.179 0.000 1.257 345 C CA 0.074 58.898 59.018 -0.323 0.000 1.699 345 C CB -1.018 26.279 27.740 -0.737 0.000 1.904 345 C HN 0.860 nan 8.230 nan 0.000 0.603 346 G N 2.057 110.770 108.800 -0.145 0.000 2.166 346 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 346 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 346 G C 0.062 174.916 174.900 -0.076 0.000 0.986 346 G CA 0.924 45.949 45.100 -0.124 0.000 0.683 346 G HN 0.786 nan 8.290 nan 0.000 0.527 347 R N -1.811 118.687 120.500 -0.002 0.000 2.752 347 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 347 R C -0.355 175.995 176.300 0.085 0.000 1.026 347 R CA -1.336 54.773 56.100 0.015 0.000 0.901 347 R CB 0.832 31.131 30.300 -0.002 0.000 1.243 347 R HN 0.096 nan 8.270 nan 0.000 0.463 348 L N 2.183 123.386 121.223 -0.035 0.000 2.456 348 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 348 L C -1.208 175.477 176.870 -0.308 0.000 1.189 348 L CA -1.645 53.115 54.840 -0.133 0.000 0.846 348 L CB 0.869 42.863 42.059 -0.108 0.000 1.111 348 L HN 0.636 nan 8.230 nan 0.000 0.475 349 P HA -0.129 nan 4.420 nan 0.000 0.217 349 P C -0.365 176.234 177.300 -1.167 0.000 1.150 349 P CA 1.426 63.702 63.100 -1.374 0.000 0.832 349 P CB 0.138 30.756 31.700 -1.803 0.000 0.787 350 F N -1.638 118.229 119.950 -0.139 0.000 2.561 350 F HA 0.530 5.057 4.527 -0.000 0.000 0.313 350 F C -0.508 175.336 175.800 0.073 0.000 1.126 350 F CA -1.177 56.810 58.000 -0.023 0.000 0.918 350 F CB 1.515 40.517 39.000 0.003 0.000 1.199 350 F HN -0.243 nan 8.300 nan 0.000 0.444 351 Y N 3.069 123.426 120.300 0.095 0.000 2.442 351 Y HA 0.535 5.085 4.550 -0.000 0.000 0.330 351 Y C -1.730 174.189 175.900 0.033 0.000 1.100 351 Y CA -0.845 57.282 58.100 0.045 0.000 1.034 351 Y CB 1.671 40.136 38.460 0.008 0.000 1.285 351 Y HN 0.724 nan 8.280 nan 0.000 0.440 352 N N 4.261 122.398 118.700 -0.938 0.000 2.452 352 N HA 0.079 4.819 4.740 -0.000 0.000 0.277 352 N C -0.142 174.886 175.510 -0.804 0.000 1.078 352 N CA -0.300 52.316 53.050 -0.724 0.000 0.947 352 N CB 2.069 40.381 38.487 -0.292 0.000 1.655 352 N HN 0.878 nan 8.380 nan 0.000 0.490 353 Q N 0.736 120.181 119.800 -0.591 0.000 2.124 353 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 353 Q C 0.193 176.024 176.000 -0.281 0.000 0.977 353 Q CA 1.374 56.984 55.803 -0.323 0.000 0.850 353 Q CB -0.190 28.478 28.738 -0.115 0.000 0.901 353 Q HN 0.464 nan 8.270 nan 0.000 0.429 354 D N 0.317 120.576 120.400 -0.235 0.000 2.434 354 D HA -0.039 4.601 4.640 -0.000 0.000 0.252 354 D C 0.143 176.321 176.300 -0.204 0.000 1.185 354 D CA 0.273 54.150 54.000 -0.204 0.000 0.886 354 D CB 0.402 41.117 40.800 -0.140 0.000 1.148 354 D HN 0.420 nan 8.370 nan 0.000 0.483 355 H N 2.511 121.398 119.070 -0.305 0.000 2.395 355 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 355 H C 1.433 176.382 175.328 -0.632 0.000 1.070 355 H CA 0.536 56.247 56.048 -0.562 0.000 1.356 355 H CB 0.730 30.208 29.762 -0.472 0.000 1.401 355 H HN 0.566 nan 8.280 nan 0.000 0.524 356 E N 0.658 120.772 120.200 -0.143 0.000 2.086 356 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 356 E C 2.231 178.788 176.600 -0.072 0.000 1.012 356 E CA 0.883 57.257 56.400 -0.044 0.000 0.812 356 E CB 0.111 29.807 29.700 -0.006 0.000 0.743 356 E HN 0.336 nan 8.360 nan 0.000 0.453 357 R N 0.414 120.846 120.500 -0.114 0.000 2.073 357 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 357 R C 2.449 178.679 176.300 -0.116 0.000 1.120 357 R CA 0.536 56.580 56.100 -0.093 0.000 0.967 357 R CB -1.040 29.203 30.300 -0.094 0.000 0.862 357 R HN 0.195 nan 8.270 nan 0.000 0.436 358 L N 0.568 121.657 121.223 -0.223 0.000 2.079 358 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 358 L C 1.946 178.756 176.870 -0.100 0.000 1.081 358 L CA 1.639 56.346 54.840 -0.222 0.000 0.752 358 L CB -0.506 41.338 42.059 -0.358 0.000 0.896 358 L HN 0.061 nan 8.230 nan 0.000 0.433 359 F N -0.565 119.348 119.950 -0.062 0.000 2.187 359 F HA -0.115 4.412 4.527 -0.000 0.000 0.295 359 F C 2.404 178.133 175.800 -0.119 0.000 1.091 359 F CA 0.639 58.581 58.000 -0.096 0.000 1.308 359 F CB -0.284 38.679 39.000 -0.061 0.000 1.030 359 F HN 0.059 nan 8.300 nan 0.000 0.487 360 E N 1.015 121.266 120.200 0.084 0.000 2.097 360 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 360 E C 2.118 178.696 176.600 -0.036 0.000 1.000 360 E CA 1.375 57.780 56.400 0.008 0.000 0.804 360 E CB -0.255 29.446 29.700 0.001 0.000 0.740 360 E HN 0.395 nan 8.360 nan 0.000 0.454 361 L N 0.258 121.457 121.223 -0.040 0.000 1.961 361 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 361 L C 2.457 179.116 176.870 -0.350 0.000 1.072 361 L CA 1.203 56.002 54.840 -0.068 0.000 0.749 361 L CB -0.567 41.530 42.059 0.063 0.000 0.889 361 L HN 0.179 nan 8.230 nan 0.000 0.432 362 I N -0.248 120.041 120.570 -0.468 0.000 2.248 362 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 362 I C 2.452 178.269 176.117 -0.500 0.000 1.107 362 I CA 1.495 62.330 61.300 -0.774 0.000 1.373 362 I CB -0.308 37.464 38.000 -0.381 0.000 1.055 362 I HN 0.273 nan 8.210 nan 0.000 0.418 363 L N -0.706 120.349 121.223 -0.281 0.000 2.068 363 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 363 L C 2.515 179.303 176.870 -0.137 0.000 1.076 363 L CA 0.964 55.684 54.840 -0.200 0.000 0.753 363 L CB -0.262 41.713 42.059 -0.139 0.000 0.910 363 L HN 0.222 nan 8.230 nan 0.000 0.439 364 M N -1.216 118.322 119.600 -0.104 0.000 2.429 364 M HA 0.091 4.571 4.480 -0.000 0.000 0.265 364 M C 0.808 177.101 176.300 -0.011 0.000 1.120 364 M CA 0.505 55.778 55.300 -0.046 0.000 1.173 364 M CB -0.817 31.766 32.600 -0.028 0.000 1.343 364 M HN -0.046 nan 8.290 nan 0.000 0.464 365 E N 2.992 123.191 120.200 -0.001 0.000 2.343 365 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 365 E C -0.400 176.310 176.600 0.183 0.000 1.047 365 E CA -0.069 56.388 56.400 0.095 0.000 0.874 365 E CB 0.665 30.462 29.700 0.162 0.000 1.033 365 E HN 0.276 nan 8.360 nan 0.000 0.409 366 E N 4.704 124.989 120.200 0.141 0.000 2.249 366 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 366 E C 0.190 176.824 176.600 0.056 0.000 1.016 366 E CA -0.679 55.793 56.400 0.119 0.000 0.830 366 E CB 0.679 30.411 29.700 0.054 0.000 1.081 366 E HN 0.569 nan 8.360 nan 0.000 0.395 367 I N 0.153 120.706 120.570 -0.029 0.000 2.775 367 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 367 I C -0.119 175.728 176.117 -0.449 0.000 1.203 367 I CA -0.295 60.800 61.300 -0.342 0.000 1.433 367 I CB 0.219 37.912 38.000 -0.512 0.000 1.354 367 I HN 0.420 nan 8.210 nan 0.000 0.579 368 R N 4.610 124.883 120.500 -0.380 0.000 2.598 368 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 368 R C -1.327 174.734 176.300 -0.400 0.000 0.984 368 R CA -0.564 55.348 56.100 -0.313 0.000 0.999 368 R CB 1.416 31.647 30.300 -0.114 0.000 1.114 368 R HN 0.489 nan 8.270 nan 0.000 0.493 369 F N 0.729 120.697 119.950 0.030 0.000 2.546 369 F HA 0.419 4.946 4.527 -0.000 0.000 0.320 369 F C -1.743 174.027 175.800 -0.050 0.000 1.076 369 F CA -2.841 55.140 58.000 -0.032 0.000 0.928 369 F CB 0.763 39.739 39.000 -0.040 0.000 1.189 369 F HN 0.278 nan 8.300 nan 0.000 0.465 370 P HA 0.264 nan 4.420 nan 0.000 0.269 370 P C 0.678 178.006 177.300 0.046 0.000 1.209 370 P CA -0.251 62.873 63.100 0.040 0.000 0.776 370 P CB 0.874 32.563 31.700 -0.018 0.000 0.876 371 R N 0.563 121.079 120.500 0.028 0.000 2.081 371 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 371 R C 1.394 177.696 176.300 0.004 0.000 1.131 371 R CA 1.944 58.058 56.100 0.023 0.000 0.960 371 R CB -0.682 29.628 30.300 0.016 0.000 0.856 371 R HN 0.660 nan 8.270 nan 0.000 0.436 372 T N -1.133 113.417 114.554 -0.007 0.000 3.312 372 T HA 0.191 4.541 4.350 -0.000 0.000 0.251 372 T C 0.264 174.947 174.700 -0.028 0.000 1.012 372 T CA -0.368 61.723 62.100 -0.016 0.000 0.925 372 T CB -0.143 68.716 68.868 -0.015 0.000 1.049 372 T HN -0.085 nan 8.240 nan 0.000 0.583 373 L N 3.522 124.721 121.223 -0.040 0.000 2.380 373 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 373 L C 0.628 177.453 176.870 -0.074 0.000 1.138 373 L CA -0.152 54.647 54.840 -0.069 0.000 0.832 373 L CB 0.927 42.921 42.059 -0.109 0.000 1.124 373 L HN 0.452 nan 8.230 nan 0.000 0.454 374 S N 4.584 120.253 115.700 -0.052 0.000 2.566 374 S HA 0.187 4.657 4.470 -0.000 0.000 0.280 374 S C -1.782 172.781 174.600 -0.062 0.000 1.343 374 S CA -0.518 57.662 58.200 -0.033 0.000 1.036 374 S CB 0.341 63.547 63.200 0.009 0.000 0.866 374 S HN 0.669 nan 8.310 nan 0.000 0.526 375 P HA -0.130 nan 4.420 nan 0.000 0.218 375 P C 1.588 178.863 177.300 -0.041 0.000 1.149 375 P CA 1.265 64.331 63.100 -0.057 0.000 0.817 375 P CB -0.051 31.630 31.700 -0.031 0.000 0.785 376 E N 0.176 120.389 120.200 0.022 0.000 2.158 376 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 376 E C 1.892 178.584 176.600 0.154 0.000 0.982 376 E CA 1.294 57.766 56.400 0.119 0.000 0.823 376 E CB -1.180 28.600 29.700 0.133 0.000 0.766 376 E HN 0.113 nan 8.360 nan 0.000 0.468 377 A N 2.333 125.195 122.820 0.070 0.000 1.858 377 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 377 A C 2.247 179.591 177.584 -0.400 0.000 1.190 377 A CA 1.907 53.804 52.037 -0.234 0.000 0.617 377 A CB -0.486 18.439 19.000 -0.124 0.000 0.827 377 A HN 0.213 nan 8.150 nan 0.000 0.443 378 K N -0.303 119.839 120.400 -0.429 0.000 2.074 378 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 378 K C 2.470 178.739 176.600 -0.551 0.000 1.048 378 K CA 1.538 57.343 56.287 -0.805 0.000 0.926 378 K CB -0.252 31.853 32.500 -0.658 0.000 0.713 378 K HN 0.486 nan 8.250 nan 0.000 0.444 379 S N 1.072 116.641 115.700 -0.218 0.000 2.355 379 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 379 S C 1.955 176.515 174.600 -0.067 0.000 1.031 379 S CA 0.930 59.126 58.200 -0.008 0.000 0.993 379 S CB -0.233 63.069 63.200 0.170 0.000 0.859 379 S HN 0.239 nan 8.310 nan 0.000 0.453 380 L N 1.786 122.847 121.223 -0.271 0.000 1.989 380 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 380 L C 2.287 178.944 176.870 -0.356 0.000 1.071 380 L CA 1.878 56.320 54.840 -0.664 0.000 0.749 380 L CB -0.754 40.829 42.059 -0.794 0.000 0.890 380 L HN 0.419 nan 8.230 nan 0.000 0.431 381 L N -0.804 120.246 121.223 -0.289 0.000 2.046 381 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 381 L C 2.660 179.600 176.870 0.118 0.000 1.077 381 L CA 1.268 56.074 54.840 -0.057 0.000 0.747 381 L CB -1.007 41.106 42.059 0.091 0.000 0.896 381 L HN 0.405 nan 8.230 nan 0.000 0.432 382 A N 0.239 123.154 122.820 0.157 0.000 1.972 382 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 382 A C 2.367 180.035 177.584 0.140 0.000 1.169 382 A CA 1.745 53.948 52.037 0.276 0.000 0.635 382 A CB -1.057 18.099 19.000 0.261 0.000 0.810 382 A HN 0.470 nan 8.150 nan 0.000 0.446 383 G N -0.493 108.337 108.800 0.049 0.000 2.396 383 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 383 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 383 G C 1.514 176.445 174.900 0.051 0.000 1.166 383 G CA 0.850 45.974 45.100 0.039 0.000 0.793 383 G HN 0.422 nan 8.290 nan 0.000 0.533 384 L N -0.134 121.097 121.223 0.014 0.000 2.179 384 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 384 L C 1.955 178.853 176.870 0.047 0.000 1.096 384 L CA 0.406 55.281 54.840 0.057 0.000 0.779 384 L CB -0.099 41.978 42.059 0.030 0.000 0.922 384 L HN 0.124 nan 8.230 nan 0.000 0.443 385 L N -0.100 121.104 121.223 -0.032 0.000 2.728 385 L HA 0.103 4.443 4.340 -0.000 0.000 0.235 385 L C 0.445 177.459 176.870 0.239 0.000 1.197 385 L CA -0.288 54.461 54.840 -0.153 0.000 0.992 385 L CB -0.268 41.624 42.059 -0.278 0.000 1.263 385 L HN -0.014 nan 8.230 nan 0.000 0.484 386 K N 1.221 121.776 120.400 0.260 0.000 2.412 386 K HA 0.026 4.346 4.320 -0.000 0.000 0.281 386 K C 1.137 177.961 176.600 0.374 0.000 1.027 386 K CA 0.227 56.674 56.287 0.267 0.000 0.989 386 K CB 0.686 33.299 32.500 0.189 0.000 0.935 386 K HN 0.022 nan 8.250 nan 0.000 0.475 387 K N 1.715 122.293 120.400 0.296 0.000 2.057 387 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 387 K C 0.136 176.789 176.600 0.088 0.000 1.050 387 K CA 0.874 57.273 56.287 0.187 0.000 0.935 387 K CB -0.096 32.452 32.500 0.080 0.000 0.715 387 K HN 0.623 nan 8.250 nan 0.000 0.439 388 D N 1.906 122.363 120.400 0.095 0.000 2.339 388 D HA 0.025 4.665 4.640 -0.000 0.000 0.256 388 D C -1.572 174.786 176.300 0.096 0.000 1.214 388 D CA -2.353 51.687 54.000 0.066 0.000 0.877 388 D CB 1.318 42.153 40.800 0.058 0.000 1.111 388 D HN -0.108 nan 8.370 nan 0.000 0.478 389 P HA -0.182 nan 4.420 nan 0.000 0.216 389 P C 0.842 178.210 177.300 0.113 0.000 1.150 389 P CA 1.261 64.433 63.100 0.121 0.000 0.837 389 P CB 0.384 32.144 31.700 0.099 0.000 0.786 390 K N -0.413 120.036 120.400 0.082 0.000 2.217 390 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 390 K C 2.250 178.891 176.600 0.069 0.000 1.051 390 K CA 1.022 57.351 56.287 0.069 0.000 0.952 390 K CB -0.153 32.377 32.500 0.051 0.000 0.736 390 K HN 0.254 nan 8.250 nan 0.000 0.453 391 Q N 0.145 119.991 119.800 0.076 0.000 2.360 391 Q HA 0.047 4.386 4.340 -0.000 0.000 0.202 391 Q C 0.233 176.288 176.000 0.093 0.000 0.915 391 Q CA -0.133 55.716 55.803 0.076 0.000 0.943 391 Q CB 0.530 29.312 28.738 0.074 0.000 1.064 391 Q HN 0.134 nan 8.270 nan 0.000 0.511 392 R N 1.183 121.753 120.500 0.117 0.000 2.539 392 R HA 0.153 4.493 4.340 -0.000 0.000 0.275 392 R C -0.533 175.814 176.300 0.079 0.000 1.077 392 R CA -0.438 55.745 56.100 0.138 0.000 1.097 392 R CB 0.467 30.898 30.300 0.217 0.000 1.018 392 R HN 0.007 nan 8.270 nan 0.000 0.483 393 L N 4.216 125.467 121.223 0.048 0.000 2.462 393 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 393 L C 1.037 177.791 176.870 -0.192 0.000 1.166 393 L CA 1.925 56.739 54.840 -0.044 0.000 0.880 393 L CB 0.888 42.918 42.059 -0.047 0.000 1.142 393 L HN 0.979 nan 8.230 nan 0.000 0.473 394 G N 2.938 111.547 108.800 -0.319 0.000 2.179 394 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 394 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 394 G C 0.845 175.609 174.900 -0.226 0.000 0.977 394 G CA 0.449 45.160 45.100 -0.648 0.000 0.641 394 G HN 1.212 nan 8.290 nan 0.000 0.533 395 G N 0.397 109.195 108.800 -0.003 0.000 2.623 395 G HA2 0.462 4.421 3.960 -0.000 0.000 0.214 395 G HA3 0.462 4.421 3.960 -0.000 0.000 0.214 395 G C 1.201 176.151 174.900 0.082 0.000 1.138 395 G CA 1.126 46.301 45.100 0.125 0.000 0.794 395 G HN 1.213 nan 8.290 nan 0.000 0.535 396 G N 0.682 109.502 108.800 0.033 0.000 2.529 396 G HA2 0.340 4.300 3.960 -0.000 0.000 0.277 396 G HA3 0.340 4.300 3.960 -0.000 0.000 0.277 396 G C -0.951 173.971 174.900 0.037 0.000 1.383 396 G CA -0.253 44.865 45.100 0.030 0.000 1.050 396 G HN 0.043 nan 8.290 nan 0.000 0.526 397 P HA 0.029 nan 4.420 nan 0.000 0.225 397 P C 1.865 179.183 177.300 0.031 0.000 1.156 397 P CA 1.311 64.430 63.100 0.032 0.000 0.787 397 P CB 0.201 31.915 31.700 0.023 0.000 0.802 398 S N -1.905 113.801 115.700 0.010 0.000 2.489 398 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 398 S C 0.877 175.476 174.600 -0.002 0.000 0.995 398 S CA 0.637 58.834 58.200 -0.004 0.000 0.934 398 S CB -0.882 62.299 63.200 -0.031 0.000 0.771 398 S HN 0.095 nan 8.310 nan 0.000 0.522 399 D N 1.791 122.194 120.400 0.004 0.000 3.955 399 D HA -0.322 4.318 4.640 -0.000 0.000 0.142 399 D C 1.312 177.480 176.300 -0.220 0.000 0.877 399 D CA 1.990 56.024 54.000 0.057 0.000 1.100 399 D CB -1.602 39.373 40.800 0.291 0.000 0.533 399 D HN 0.433 nan 8.370 nan 0.000 0.546 400 A N -0.076 122.711 122.820 -0.056 0.000 2.076 400 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 400 A C 2.043 179.385 177.584 -0.403 0.000 1.160 400 A CA 2.443 54.280 52.037 -0.332 0.000 0.653 400 A CB -0.464 18.589 19.000 0.088 0.000 0.801 400 A HN 0.406 nan 8.150 nan 0.000 0.455 401 K N -0.389 119.856 120.400 -0.259 0.000 2.062 401 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 401 K C 1.835 178.301 176.600 -0.222 0.000 1.051 401 K CA 1.425 57.565 56.287 -0.244 0.000 0.941 401 K CB -0.125 32.293 32.500 -0.137 0.000 0.719 401 K HN 0.634 nan 8.250 nan 0.000 0.440 402 E N 0.004 120.084 120.200 -0.200 0.000 2.160 402 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 402 E C 1.788 178.308 176.600 -0.133 0.000 0.991 402 E CA 1.400 57.715 56.400 -0.142 0.000 0.810 402 E CB 0.100 29.714 29.700 -0.144 0.000 0.742 402 E HN 0.100 nan 8.360 nan 0.000 0.466 403 V N 0.521 120.257 119.914 -0.298 0.000 2.488 403 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 403 V C 2.128 178.165 176.094 -0.095 0.000 1.046 403 V CA 1.366 63.542 62.300 -0.206 0.000 1.053 403 V CB -0.342 31.210 31.823 -0.452 0.000 0.679 403 V HN 0.280 nan 8.190 nan 0.000 0.458 404 M N -0.357 119.006 119.600 -0.394 0.000 2.229 404 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 404 M C 1.610 177.923 176.300 0.022 0.000 1.063 404 M CA 1.288 56.241 55.300 -0.578 0.000 1.114 404 M CB -0.203 31.644 32.600 -1.255 0.000 1.387 404 M HN 0.221 nan 8.290 nan 0.000 0.420 405 E N -0.381 119.836 120.200 0.028 0.000 2.403 405 E HA 0.051 4.401 4.350 -0.000 0.000 0.188 405 E C 0.031 176.745 176.600 0.191 0.000 1.056 405 E CA 0.162 56.636 56.400 0.123 0.000 0.892 405 E CB -0.455 29.269 29.700 0.039 0.000 1.049 405 E HN 0.416 nan 8.360 nan 0.000 0.465 406 H N 1.480 120.673 119.070 0.206 0.000 2.551 406 H HA 0.127 4.683 4.556 -0.000 0.000 0.358 406 H C 1.328 176.793 175.328 0.228 0.000 1.151 406 H CA 0.068 56.235 56.048 0.198 0.000 1.374 406 H CB 0.977 30.868 29.762 0.215 0.000 1.473 406 H HN 0.028 nan 8.280 nan 0.000 0.574 407 R N 3.294 123.654 120.500 -0.234 0.000 2.323 407 R HA -0.082 4.258 4.340 -0.000 0.000 0.198 407 R C 1.109 177.458 176.300 0.082 0.000 0.988 407 R CA 0.379 56.444 56.100 -0.058 0.000 1.041 407 R CB -0.353 29.852 30.300 -0.158 0.000 0.926 407 R HN 0.445 nan 8.270 nan 0.000 0.476 408 F N 1.072 121.102 119.950 0.134 0.000 2.269 408 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 408 F C 0.573 176.238 175.800 -0.225 0.000 1.082 408 F CA 1.017 58.959 58.000 -0.097 0.000 1.360 408 F CB 0.112 38.941 39.000 -0.284 0.000 1.041 408 F HN -0.054 nan 8.300 nan 0.000 0.512 409 F N -0.903 119.160 119.950 0.188 0.000 2.772 409 F HA 0.175 4.702 4.527 -0.000 0.000 0.302 409 F C 1.299 177.130 175.800 0.051 0.000 1.136 409 F CA -0.454 57.613 58.000 0.111 0.000 1.322 409 F CB 0.073 39.365 39.000 0.487 0.000 0.967 409 F HN -0.126 nan 8.300 nan 0.000 0.513 410 L N 0.395 121.683 121.223 0.108 0.000 2.131 410 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 410 L C 2.496 179.372 176.870 0.010 0.000 1.092 410 L CA 1.873 56.758 54.840 0.074 0.000 0.759 410 L CB -0.460 41.608 42.059 0.015 0.000 0.903 410 L HN 0.222 nan 8.230 nan 0.000 0.435 411 S N -1.777 113.890 115.700 -0.055 0.000 2.558 411 S HA 0.129 4.599 4.470 -0.000 0.000 0.217 411 S C 0.830 175.344 174.600 -0.143 0.000 0.975 411 S CA -0.298 57.847 58.200 -0.092 0.000 0.912 411 S CB -0.311 62.821 63.200 -0.113 0.000 0.776 411 S HN 0.084 nan 8.310 nan 0.000 0.526 412 I N 3.906 124.348 120.570 -0.213 0.000 2.371 412 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 412 I C 0.084 175.851 176.117 -0.583 0.000 1.028 412 I CA -0.501 60.519 61.300 -0.467 0.000 1.345 412 I CB 0.451 37.956 38.000 -0.825 0.000 1.407 412 I HN 0.209 nan 8.210 nan 0.000 0.501 413 N N 6.381 124.823 118.700 -0.431 0.000 2.469 413 N HA 0.058 4.798 4.740 -0.000 0.000 0.239 413 N C 0.500 175.827 175.510 -0.304 0.000 1.053 413 N CA -0.292 52.595 53.050 -0.272 0.000 0.937 413 N CB 0.375 38.788 38.487 -0.124 0.000 1.163 413 N HN 0.418 nan 8.380 nan 0.000 0.509 414 W N 1.611 122.915 121.300 0.007 0.000 2.525 414 W HA -0.065 4.595 4.660 -0.000 0.000 0.259 414 W C 1.805 178.332 176.519 0.012 0.000 1.253 414 W CA -0.125 57.220 57.345 0.001 0.000 1.262 414 W CB 0.232 29.687 29.460 -0.009 0.000 1.122 414 W HN 0.494 nan 8.180 nan 0.000 0.607 415 Q N -0.222 119.681 119.800 0.172 0.000 2.172 415 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 415 Q C 0.778 176.812 176.000 0.056 0.000 0.964 415 Q CA 1.266 57.131 55.803 0.103 0.000 0.855 415 Q CB -0.548 28.230 28.738 0.067 0.000 0.918 415 Q HN 0.314 nan 8.270 nan 0.000 0.444 416 D N -0.602 119.815 120.400 0.029 0.000 2.395 416 D HA 0.100 4.740 4.640 -0.000 0.000 0.213 416 D C 1.480 177.795 176.300 0.026 0.000 1.110 416 D CA -0.034 53.971 54.000 0.010 0.000 0.835 416 D CB 0.732 41.528 40.800 -0.007 0.000 0.965 416 D HN -0.053 nan 8.370 nan 0.000 0.505 417 V N 0.421 120.362 119.914 0.045 0.000 2.273 417 V HA -0.142 3.978 4.120 -0.000 0.000 0.242 417 V C 2.478 178.702 176.094 0.218 0.000 1.035 417 V CA 1.265 63.625 62.300 0.101 0.000 1.013 417 V CB -0.138 31.731 31.823 0.077 0.000 0.652 417 V HN 0.154 nan 8.190 nan 0.000 0.452 418 V N 0.079 120.082 119.914 0.149 0.000 2.287 418 V HA -0.351 3.769 4.120 -0.000 0.000 0.248 418 V C 2.180 178.149 176.094 -0.208 0.000 1.053 418 V CA 2.513 64.759 62.300 -0.090 0.000 1.027 418 V CB -0.602 31.139 31.823 -0.137 0.000 0.646 418 V HN 0.703 nan 8.190 nan 0.000 0.447 419 Q N -0.651 119.088 119.800 -0.102 0.000 2.500 419 Q HA -0.063 4.277 4.340 -0.000 0.000 0.213 419 Q C 0.935 176.880 176.000 -0.092 0.000 0.974 419 Q CA 0.709 56.446 55.803 -0.110 0.000 0.918 419 Q CB -0.078 28.625 28.738 -0.059 0.000 0.980 419 Q HN 0.736 nan 8.270 nan 0.000 0.505 420 K N -0.513 119.861 120.400 -0.043 0.000 3.192 420 K HA -0.211 4.109 4.320 -0.000 0.000 0.278 420 K C 0.058 176.708 176.600 0.083 0.000 1.164 420 K CA 0.542 56.833 56.287 0.007 0.000 0.816 420 K CB -0.693 31.691 32.500 -0.193 0.000 1.256 420 K HN 0.150 nan 8.250 nan 0.000 0.497 421 K N 0.210 120.651 120.400 0.068 0.000 2.525 421 K HA 0.065 4.385 4.320 -0.000 0.000 0.192 421 K C 0.340 176.989 176.600 0.082 0.000 1.029 421 K CA 0.348 56.668 56.287 0.056 0.000 1.029 421 K CB 0.177 32.690 32.500 0.021 0.000 0.814 421 K HN 0.232 nan 8.250 nan 0.000 0.503 422 L N 2.438 123.754 121.223 0.156 0.000 2.281 422 L HA 0.136 4.476 4.340 -0.000 0.000 0.285 422 L C -0.129 176.813 176.870 0.120 0.000 1.074 422 L CA -0.909 54.026 54.840 0.159 0.000 0.817 422 L CB 0.602 42.833 42.059 0.286 0.000 1.168 422 L HN 0.042 nan 8.230 nan 0.000 0.434 423 L N 7.712 128.926 121.223 -0.016 0.000 2.562 423 L HA 0.204 4.544 4.340 -0.000 0.000 0.271 423 L C -2.129 174.547 176.870 -0.324 0.000 1.167 423 L CA -0.715 54.051 54.840 -0.122 0.000 0.917 423 L CB -0.226 41.757 42.059 -0.126 0.000 1.187 423 L HN 0.308 nan 8.230 nan 0.000 0.482 424 P HA 0.190 nan 4.420 nan 0.000 0.272 424 P C -2.109 174.755 177.300 -0.727 0.000 1.223 424 P CA -0.943 61.571 63.100 -0.978 0.000 0.784 424 P CB 0.063 31.256 31.700 -0.845 0.000 0.923 425 P HA 0.021 nan 4.420 nan 0.000 0.233 425 P C -0.321 176.832 177.300 -0.245 0.000 1.167 425 P CA 0.963 63.770 63.100 -0.489 0.000 0.770 425 P CB 0.170 31.545 31.700 -0.541 0.000 0.837 426 F N 0.357 120.054 119.950 -0.423 0.000 2.607 426 F HA 0.561 5.088 4.527 -0.000 0.000 0.322 426 F C -1.003 174.644 175.800 -0.256 0.000 1.176 426 F CA -1.563 56.267 58.000 -0.284 0.000 0.977 426 F CB 1.717 40.561 39.000 -0.260 0.000 1.242 426 F HN -0.458 nan 8.300 nan 0.000 0.465 427 K N 8.105 127.911 120.400 -0.990 0.000 2.263 427 K HA 0.587 4.907 4.320 -0.000 0.000 0.272 427 K C -2.836 173.114 176.600 -1.085 0.000 1.033 427 K CA -2.308 53.495 56.287 -0.807 0.000 0.884 427 K CB 1.243 33.483 32.500 -0.433 0.000 1.107 427 K HN 0.235 nan 8.250 nan 0.000 0.460 428 P HA -0.003 nan 4.420 nan 0.000 0.266 428 P C -0.941 176.310 177.300 -0.081 0.000 1.195 428 P CA -0.079 62.722 63.100 -0.499 0.000 0.768 428 P CB 0.579 32.087 31.700 -0.320 0.000 0.838 429 Q N 1.933 121.884 119.800 0.253 0.000 2.901 429 Q HA 0.230 4.570 4.340 -0.000 0.000 0.265 429 Q C -0.351 175.728 176.000 0.131 0.000 1.263 429 Q CA -0.355 55.533 55.803 0.142 0.000 1.088 429 Q CB 0.147 28.977 28.738 0.154 0.000 1.339 429 Q HN 0.289 nan 8.270 nan 0.000 0.546 430 V N -1.017 118.959 119.914 0.104 0.000 2.435 430 V HA 0.496 4.616 4.120 -0.000 0.000 0.290 430 V C 1.222 177.333 176.094 0.028 0.000 1.030 430 V CA -0.446 61.896 62.300 0.070 0.000 0.881 430 V CB 1.239 33.125 31.823 0.105 0.000 0.983 430 V HN 0.502 nan 8.190 nan 0.000 0.445 431 T N 2.375 116.938 114.554 0.015 0.000 2.623 431 T HA 0.019 4.369 4.350 -0.000 0.000 0.254 431 T C 1.169 175.871 174.700 0.003 0.000 1.075 431 T CA 1.196 63.301 62.100 0.007 0.000 1.177 431 T CB -0.573 68.298 68.868 0.006 0.000 0.869 431 T HN 1.192 nan 8.240 nan 0.000 0.403 432 S N 0.680 116.380 115.700 -0.001 0.000 2.713 432 S HA 0.341 4.811 4.470 -0.000 0.000 0.277 432 S C 0.994 175.565 174.600 -0.049 0.000 1.168 432 S CA -0.819 57.368 58.200 -0.021 0.000 0.994 432 S CB 1.035 64.224 63.200 -0.018 0.000 1.054 432 S HN 0.279 nan 8.310 nan 0.000 0.555 433 E N -0.296 119.818 120.200 -0.143 0.000 2.274 433 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 433 E C 1.410 177.864 176.600 -0.243 0.000 0.996 433 E CA 0.511 56.743 56.400 -0.279 0.000 0.840 433 E CB -0.045 29.239 29.700 -0.693 0.000 0.772 433 E HN 0.452 nan 8.360 nan 0.000 0.491 434 V N 1.548 121.359 119.914 -0.172 0.000 3.514 434 V HA -0.016 4.104 4.120 -0.000 0.000 0.301 434 V C -0.201 175.909 176.094 0.026 0.000 1.346 434 V CA 0.023 62.278 62.300 -0.075 0.000 1.156 434 V CB 0.086 31.896 31.823 -0.021 0.000 1.029 434 V HN -0.025 nan 8.190 nan 0.000 0.428 435 D N 0.907 121.344 120.400 0.061 0.000 2.277 435 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 435 D C 0.531 176.933 176.300 0.170 0.000 1.134 435 D CA 0.096 54.144 54.000 0.080 0.000 0.863 435 D CB 1.462 42.288 40.800 0.044 0.000 1.143 435 D HN 0.346 nan 8.370 nan 0.000 0.458 436 T N 0.930 115.583 114.554 0.166 0.000 3.438 436 T HA 0.221 4.571 4.350 -0.000 0.000 0.244 436 T C 1.030 175.853 174.700 0.204 0.000 1.269 436 T CA -0.794 61.498 62.100 0.321 0.000 1.371 436 T CB -0.167 68.843 68.868 0.235 0.000 1.002 436 T HN 0.497 nan 8.240 nan 0.000 0.637 437 R N -0.214 120.269 120.500 -0.028 0.000 2.297 437 R HA 0.186 4.526 4.340 -0.000 0.000 0.197 437 R C 0.313 176.347 176.300 -0.444 0.000 0.943 437 R CA 0.168 56.139 56.100 -0.215 0.000 1.038 437 R CB -0.430 29.665 30.300 -0.342 0.000 0.957 437 R HN 0.511 nan 8.270 nan 0.000 0.484 438 Y N -0.179 119.914 120.300 -0.345 0.000 2.507 438 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 438 Y C -0.202 174.810 175.900 -1.480 0.000 1.171 438 Y CA -0.984 56.413 58.100 -1.170 0.000 1.238 438 Y CB 0.510 38.526 38.460 -0.741 0.000 1.148 438 Y HN -0.114 nan 8.280 nan 0.000 0.525 439 F N -0.230 119.530 119.950 -0.316 0.000 2.557 439 F HA 0.348 4.875 4.527 -0.000 0.000 0.336 439 F C 0.095 175.969 175.800 0.124 0.000 1.058 439 F CA -1.563 56.417 58.000 -0.033 0.000 0.988 439 F CB 0.627 39.702 39.000 0.125 0.000 1.275 439 F HN -0.203 nan 8.300 nan 0.000 0.488 440 D N 0.604 121.283 120.400 0.466 0.000 2.350 440 D HA 0.060 4.700 4.640 -0.000 0.000 0.249 440 D C 0.400 176.822 176.300 0.203 0.000 1.119 440 D CA 0.218 54.417 54.000 0.332 0.000 0.886 440 D CB 1.116 42.055 40.800 0.232 0.000 1.195 440 D HN 0.550 nan 8.370 nan 0.000 0.437 441 D N 0.908 121.385 120.400 0.128 0.000 2.190 441 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 441 D C 1.685 177.981 176.300 -0.006 0.000 0.992 441 D CA 0.954 54.995 54.000 0.069 0.000 0.854 441 D CB 0.284 41.112 40.800 0.046 0.000 0.936 441 D HN 0.514 nan 8.370 nan 0.000 0.462 442 E N -0.652 119.475 120.200 -0.122 0.000 2.095 442 E HA -0.261 4.089 4.350 -0.000 0.000 0.212 442 E C 1.627 178.031 176.600 -0.327 0.000 1.044 442 E CA 1.452 57.651 56.400 -0.335 0.000 0.857 442 E CB -0.165 29.146 29.700 -0.648 0.000 0.764 442 E HN 0.420 nan 8.360 nan 0.000 0.462 443 F N -0.294 119.718 119.950 0.103 0.000 2.220 443 F HA -0.043 4.484 4.527 -0.000 0.000 0.290 443 F C 2.919 178.760 175.800 0.069 0.000 1.080 443 F CA 0.959 59.010 58.000 0.084 0.000 1.318 443 F CB -0.566 38.493 39.000 0.099 0.000 1.063 443 F HN 0.093 nan 8.300 nan 0.000 0.498 444 T N -1.274 113.425 114.554 0.241 0.000 2.881 444 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 444 T C 1.948 176.711 174.700 0.106 0.000 1.068 444 T CA 0.942 63.135 62.100 0.154 0.000 1.131 444 T CB -0.592 68.367 68.868 0.151 0.000 0.871 444 T HN 0.216 nan 8.240 nan 0.000 0.479 445 A N 1.084 123.958 122.820 0.089 0.000 2.066 445 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 445 A C 1.399 179.020 177.584 0.062 0.000 1.157 445 A CA 0.189 52.264 52.037 0.063 0.000 0.670 445 A CB -0.470 18.556 19.000 0.043 0.000 0.804 445 A HN 0.688 nan 8.150 nan 0.000 0.453 446 Q N 0.605 120.453 119.800 0.079 0.000 2.332 446 Q HA 0.368 4.708 4.340 -0.000 0.000 0.263 446 Q C 0.069 176.112 176.000 0.071 0.000 0.979 446 Q CA -0.370 55.479 55.803 0.076 0.000 0.885 446 Q CB 0.889 29.686 28.738 0.100 0.000 1.218 446 Q HN 0.374 nan 8.270 nan 0.000 0.405 447 S N 1.603 117.338 115.700 0.058 0.000 2.640 447 S HA 0.555 5.025 4.470 -0.000 0.000 0.262 447 S C 0.136 174.768 174.600 0.053 0.000 1.232 447 S CA -0.602 57.631 58.200 0.055 0.000 0.988 447 S CB 0.416 63.643 63.200 0.046 0.000 1.034 447 S HN 0.539 nan 8.310 nan 0.000 0.569 448 I N -2.683 117.917 120.570 0.049 0.000 2.994 448 I HA 0.727 4.897 4.170 -0.000 0.000 0.306 448 I C 0.142 176.265 176.117 0.009 0.000 1.195 448 I CA -1.191 60.130 61.300 0.037 0.000 1.001 448 I CB 1.238 39.273 38.000 0.058 0.000 1.244 448 I HN 0.621 nan 8.210 nan 0.000 0.437 468 E N -0.053 120.144 120.200 -0.005 0.000 3.948 468 E HA -0.440 3.910 4.350 -0.000 0.000 0.200 468 E C 1.603 178.161 176.600 -0.070 0.000 1.198 468 E CA 2.888 59.267 56.400 -0.035 0.000 2.232 468 E CB -2.049 27.620 29.700 -0.052 0.000 1.824 468 E HN 1.789 nan 8.360 nan 0.000 0.346 469 M N -0.950 118.564 119.600 -0.144 0.000 2.132 469 M HA 0.275 4.755 4.480 -0.000 0.000 0.263 469 M C 0.742 176.763 176.300 -0.464 0.000 1.065 469 M CA 2.294 57.384 55.300 -0.350 0.000 1.122 469 M CB 0.349 32.640 32.600 -0.515 0.000 1.365 469 M HN 0.498 nan 8.290 nan 0.000 0.411 470 F N 0.626 120.559 119.950 -0.027 0.000 2.942 470 F HA 0.303 4.829 4.527 -0.000 0.000 0.324 470 F C 1.566 177.397 175.800 0.052 0.000 1.265 470 F CA 0.184 58.170 58.000 -0.024 0.000 1.255 470 F CB -1.052 37.864 39.000 -0.139 0.000 1.048 470 F HN 0.189 nan 8.300 nan 0.000 0.512 471 E N -0.457 119.841 120.200 0.164 0.000 2.028 471 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 471 E C 0.572 177.275 176.600 0.173 0.000 0.988 471 E CA 1.483 57.967 56.400 0.139 0.000 0.799 471 E CB -0.406 29.339 29.700 0.074 0.000 0.755 471 E HN 0.279 nan 8.360 nan 0.000 0.447 472 D N -1.475 119.030 120.400 0.175 0.000 2.767 472 D HA 0.425 5.065 4.640 -0.000 0.000 0.241 472 D C -0.356 176.073 176.300 0.216 0.000 1.187 472 D CA -0.285 53.808 54.000 0.155 0.000 0.999 472 D CB -0.028 40.831 40.800 0.099 0.000 1.042 472 D HN 0.389 nan 8.370 nan 0.000 0.510 473 F N -0.307 119.693 119.950 0.084 0.000 2.083 473 F HA 0.171 4.698 4.527 -0.000 0.000 0.259 473 F C 0.124 175.949 175.800 0.043 0.000 0.953 473 F CA -0.315 57.716 58.000 0.051 0.000 1.156 473 F CB 0.427 39.456 39.000 0.048 0.000 1.297 473 F HN -0.226 nan 8.300 nan 0.000 0.733 474 D N 0.916 121.470 120.400 0.257 0.000 2.443 474 D HA 0.111 4.751 4.640 -0.000 0.000 0.234 474 D C -1.329 175.080 176.300 0.182 0.000 1.172 474 D CA 1.296 55.413 54.000 0.194 0.000 0.878 474 D CB 0.421 41.356 40.800 0.225 0.000 1.204 474 D HN 0.236 nan 8.370 nan 0.000 0.453 475 Y N 0.270 120.570 120.300 0.000 0.000 2.465 475 Y HA 0.373 4.923 4.550 -0.000 0.000 0.323 475 Y C -1.663 174.278 175.900 0.070 0.000 1.191 475 Y CA -0.790 57.311 58.100 0.001 0.000 1.082 475 Y CB 0.921 39.339 38.460 -0.070 0.000 1.334 475 Y HN 0.299 nan 8.280 nan 0.000 0.449 476 I N 5.084 125.313 120.570 -0.568 0.000 2.478 476 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 476 I C -0.212 175.356 176.117 -0.915 0.000 1.042 476 I CA -1.136 59.856 61.300 -0.513 0.000 1.067 476 I CB 1.807 39.706 38.000 -0.168 0.000 1.233 476 I HN 0.828 nan 8.210 nan 0.000 0.431 477 A N 4.026 126.308 122.820 -0.897 0.000 2.462 477 A HA 0.192 4.512 4.320 -0.000 0.000 0.243 477 A C 0.849 178.158 177.584 -0.458 0.000 1.076 477 A CA -0.258 51.373 52.037 -0.678 0.000 0.773 477 A CB 0.199 18.706 19.000 -0.822 0.000 1.010 477 A HN 0.840 nan 8.150 nan 0.000 0.493 478 D N 1.348 121.636 120.400 -0.187 0.000 2.194 478 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 478 D C 1.062 177.350 176.300 -0.020 0.000 0.964 478 D CA 0.476 54.430 54.000 -0.077 0.000 0.846 478 D CB -0.593 40.219 40.800 0.021 0.000 0.962 478 D HN 0.738 nan 8.370 nan 0.000 0.490 479 W N 0.000 121.279 121.300 -0.034 0.000 2.388 479 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 479 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 479 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 479 W HN 0.000 nan 8.180 nan 0.000 0.535