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 3d0e_1_B 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 QSITIXPPDX XXXXXXXXXX QRTHFPQFDY SASIR 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 0.000 176.477 176.600 -0.205 0.000 0.988 146 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 146 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 147 V N 3.379 123.098 119.914 -0.324 0.000 2.583 147 V HA 0.384 4.504 4.120 -0.001 0.000 0.287 147 V C 0.571 176.246 176.094 -0.697 0.000 1.051 147 V CA 0.093 62.019 62.300 -0.624 0.000 1.010 147 V CB 1.019 32.267 31.823 -0.958 0.000 0.988 147 V HN 0.936 nan 8.190 nan 0.000 0.478 148 T N 2.018 116.237 114.554 -0.557 0.000 2.831 148 T HA 0.467 4.816 4.350 -0.001 0.000 0.287 148 T C 0.898 175.583 174.700 -0.025 0.000 1.070 148 T CA -0.918 61.036 62.100 -0.245 0.000 1.010 148 T CB 1.534 70.361 68.868 -0.068 0.000 1.264 148 T HN 0.226 nan 8.240 nan 0.000 0.532 149 M N 1.926 121.680 119.600 0.257 0.000 2.086 149 M HA -0.042 4.438 4.480 -0.001 0.000 0.261 149 M C 1.867 178.430 176.300 0.439 0.000 1.067 149 M CA 1.799 57.372 55.300 0.455 0.000 1.116 149 M CB -1.558 31.233 32.600 0.318 0.000 1.348 149 M HN 0.891 nan 8.290 nan 0.000 0.407 150 N N 0.143 118.976 118.700 0.223 0.000 2.515 150 N HA -0.113 4.627 4.740 -0.001 0.000 0.191 150 N C 0.383 175.897 175.510 0.007 0.000 1.182 150 N CA 0.646 53.787 53.050 0.152 0.000 0.879 150 N CB -0.692 37.847 38.487 0.086 0.000 0.984 150 N HN 0.244 nan 8.380 nan 0.000 0.453 151 D N -0.503 119.839 120.400 -0.096 0.000 2.363 151 D HA 0.058 4.697 4.640 -0.001 0.000 0.220 151 D C -0.519 175.331 176.300 -0.751 0.000 0.994 151 D CA 0.489 54.211 54.000 -0.463 0.000 0.890 151 D CB 0.035 40.406 40.800 -0.716 0.000 0.906 151 D HN 0.275 nan 8.370 nan 0.000 0.530 152 F N 0.589 120.469 119.950 -0.118 0.000 2.563 152 F HA 0.286 4.813 4.527 -0.000 0.000 0.316 152 F C 0.442 176.029 175.800 -0.354 0.000 1.076 152 F CA -1.234 56.606 58.000 -0.266 0.000 0.921 152 F CB 1.601 40.356 39.000 -0.408 0.000 1.209 152 F HN -0.393 nan 8.300 nan 0.000 0.462 153 D N 1.018 121.334 120.400 -0.140 0.000 2.210 153 D HA 0.184 4.823 4.640 -0.001 0.000 0.249 153 D C -1.134 175.016 176.300 -0.251 0.000 1.062 153 D CA -0.025 53.915 54.000 -0.099 0.000 0.891 153 D CB 1.369 42.159 40.800 -0.018 0.000 1.186 153 D HN 0.374 nan 8.370 nan 0.000 0.432 154 Y N 1.554 121.917 120.300 0.106 0.000 2.402 154 Y HA 0.213 4.763 4.550 -0.001 0.000 0.332 154 Y C 1.130 177.061 175.900 0.053 0.000 0.960 154 Y CA -0.489 57.658 58.100 0.079 0.000 1.228 154 Y CB 1.032 39.532 38.460 0.067 0.000 1.120 154 Y HN 0.191 nan 8.280 nan 0.000 0.491 155 L N 1.725 123.022 121.223 0.124 0.000 2.265 155 L HA 0.290 4.630 4.340 -0.001 0.000 0.195 155 L C 0.323 177.222 176.870 0.047 0.000 1.083 155 L CA 0.621 55.505 54.840 0.074 0.000 0.798 155 L CB 0.189 42.277 42.059 0.047 0.000 0.989 155 L HN 0.308 nan 8.230 nan 0.000 0.472 156 K N 0.604 121.012 120.400 0.013 0.000 2.498 156 K HA 0.390 4.710 4.320 -0.001 0.000 0.254 156 K C -1.609 174.988 176.600 -0.005 0.000 0.933 156 K CA -0.846 55.438 56.287 -0.004 0.000 0.806 156 K CB 3.172 35.638 32.500 -0.057 0.000 1.301 156 K HN -0.167 nan 8.250 nan 0.000 0.432 157 L N 4.018 125.262 121.223 0.034 0.000 2.361 157 L HA 0.161 4.500 4.340 -0.001 0.000 0.278 157 L C 0.426 177.319 176.870 0.039 0.000 1.113 157 L CA 0.414 55.283 54.840 0.048 0.000 0.849 157 L CB 0.215 42.335 42.059 0.101 0.000 1.155 157 L HN 0.721 nan 8.230 nan 0.000 0.452 158 L N 4.569 125.768 121.223 -0.041 0.000 2.298 158 L HA 0.435 4.775 4.340 -0.001 0.000 0.209 158 L C 0.960 177.812 176.870 -0.030 0.000 1.084 158 L CA 0.450 55.238 54.840 -0.086 0.000 0.816 158 L CB -0.195 41.728 42.059 -0.227 0.000 0.967 158 L HN 0.804 nan 8.230 nan 0.000 0.460 159 G N -0.184 108.458 108.800 -0.264 0.000 2.616 159 G HA2 0.428 4.387 3.960 -0.001 0.000 0.294 159 G HA3 0.428 4.387 3.960 -0.001 0.000 0.294 159 G C -1.946 172.646 174.900 -0.515 0.000 1.489 159 G CA -0.445 44.137 45.100 -0.863 0.000 0.836 159 G HN -0.179 nan 8.290 nan 0.000 0.527 160 K N -0.010 120.012 120.400 -0.630 0.000 2.523 160 K HA 0.757 5.076 4.320 -0.001 0.000 0.257 160 K C -0.271 176.315 176.600 -0.023 0.000 0.932 160 K CA -0.365 55.799 56.287 -0.206 0.000 0.812 160 K CB 2.354 34.847 32.500 -0.013 0.000 1.326 160 K HN 1.166 nan 8.250 nan 0.000 0.433 161 G N -0.059 108.571 108.800 -0.283 0.000 2.749 161 G HA2 0.199 4.159 3.960 -0.001 0.000 0.300 161 G HA3 0.199 4.159 3.960 -0.001 0.000 0.300 161 G C 0.161 174.938 174.900 -0.205 0.000 1.352 161 G CA -0.418 44.682 45.100 -0.001 0.000 0.789 161 G HN 0.455 nan 8.290 nan 0.000 0.509 162 T N 0.787 115.364 114.554 0.037 0.000 2.915 162 T HA -0.065 4.285 4.350 -0.001 0.000 0.269 162 T C 2.093 176.782 174.700 -0.018 0.000 1.071 162 T CA 2.126 64.230 62.100 0.007 0.000 1.132 162 T CB -0.464 68.451 68.868 0.078 0.000 0.878 162 T HN 0.511 nan 8.240 nan 0.000 0.479 163 F N 1.778 121.733 119.950 0.009 0.000 2.120 163 F HA 0.244 4.770 4.527 -0.001 0.000 0.300 163 F C 1.265 177.062 175.800 -0.006 0.000 1.095 163 F CA 0.699 58.701 58.000 0.002 0.000 1.249 163 F CB -0.822 38.174 39.000 -0.007 0.000 0.995 163 F HN 0.339 nan 8.300 nan 0.000 0.480 164 G N 0.232 108.354 108.800 -1.130 0.000 2.439 164 G HA2 0.308 4.267 3.960 -0.001 0.000 0.186 164 G HA3 0.308 4.267 3.960 -0.001 0.000 0.186 164 G C -1.682 172.568 174.900 -1.083 0.000 1.260 164 G CA -0.500 44.128 45.100 -0.788 0.000 1.020 164 G HN 0.626 nan 8.290 nan 0.000 0.470 165 K N -1.360 118.749 120.400 -0.485 0.000 2.512 165 K HA 0.798 5.117 4.320 -0.001 0.000 0.263 165 K C -1.628 174.980 176.600 0.014 0.000 0.966 165 K CA -0.979 55.160 56.287 -0.246 0.000 0.851 165 K CB 2.649 35.049 32.500 -0.166 0.000 1.395 165 K HN 0.659 nan 8.250 nan 0.000 0.440 166 V N 2.637 122.585 119.914 0.057 0.000 2.540 166 V HA 0.514 4.634 4.120 -0.001 0.000 0.302 166 V C -0.669 175.453 176.094 0.046 0.000 1.035 166 V CA -0.694 61.666 62.300 0.100 0.000 0.873 166 V CB 1.340 33.249 31.823 0.144 0.000 0.992 166 V HN 0.686 nan 8.190 nan 0.000 0.428 167 I N 4.524 125.133 120.570 0.064 0.000 2.545 167 I HA 0.392 4.561 4.170 -0.001 0.000 0.292 167 I C -0.781 175.341 176.117 0.008 0.000 1.040 167 I CA -0.974 60.358 61.300 0.052 0.000 1.068 167 I CB 2.249 40.341 38.000 0.154 0.000 1.251 167 I HN 0.435 nan 8.210 nan 0.000 0.424 168 L N 8.202 129.371 121.223 -0.091 0.000 2.433 168 L HA 0.360 4.699 4.340 -0.001 0.000 0.275 168 L C -0.214 176.622 176.870 -0.057 0.000 1.128 168 L CA 0.227 54.951 54.840 -0.194 0.000 0.875 168 L CB 0.572 42.395 42.059 -0.393 0.000 1.171 168 L HN 0.418 nan 8.230 nan 0.000 0.463 169 V N 3.302 123.209 119.914 -0.012 0.000 2.919 169 V HA 0.685 4.805 4.120 -0.001 0.000 0.316 169 V C -0.286 175.857 176.094 0.082 0.000 1.077 169 V CA -1.052 61.241 62.300 -0.011 0.000 0.977 169 V CB 1.732 33.484 31.823 -0.118 0.000 1.039 169 V HN 0.864 nan 8.190 nan 0.000 0.441 170 R N 1.708 122.215 120.500 0.012 0.000 2.338 170 R HA 0.419 4.759 4.340 -0.001 0.000 0.317 170 R C -0.207 176.085 176.300 -0.015 0.000 0.968 170 R CA -0.425 55.575 56.100 -0.166 0.000 0.849 170 R CB 1.390 31.511 30.300 -0.299 0.000 1.128 170 R HN 1.012 nan 8.270 nan 0.000 0.448 171 E N 3.819 124.038 120.200 0.032 0.000 2.217 171 E HA 0.008 4.357 4.350 -0.001 0.000 0.279 171 E C 0.128 176.618 176.600 -0.183 0.000 1.068 171 E CA -0.050 56.325 56.400 -0.042 0.000 0.882 171 E CB 0.876 30.684 29.700 0.180 0.000 1.039 171 E HN 0.556 nan 8.360 nan 0.000 0.418 172 K N 3.062 123.305 120.400 -0.261 0.000 2.044 172 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 172 K C 1.822 178.330 176.600 -0.154 0.000 1.049 172 K CA 1.592 57.764 56.287 -0.191 0.000 0.927 172 K CB -0.104 32.282 32.500 -0.190 0.000 0.713 172 K HN 0.563 nan 8.250 nan 0.000 0.443 173 A N 0.894 123.614 122.820 -0.167 0.000 1.969 173 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 173 A C 2.155 179.695 177.584 -0.073 0.000 1.169 173 A CA 2.094 54.063 52.037 -0.113 0.000 0.635 173 A CB -0.572 18.358 19.000 -0.118 0.000 0.810 173 A HN 0.505 nan 8.150 nan 0.000 0.445 174 T N -5.801 108.714 114.554 -0.064 0.000 2.990 174 T HA 0.417 4.767 4.350 -0.001 0.000 0.249 174 T C 1.461 176.114 174.700 -0.078 0.000 1.039 174 T CA 1.097 63.173 62.100 -0.039 0.000 1.036 174 T CB 0.189 69.068 68.868 0.018 0.000 0.994 174 T HN 1.654 nan 8.240 nan 0.000 0.489 175 G N 2.027 110.744 108.800 -0.139 0.000 2.155 175 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.257 175 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.257 175 G C 0.107 174.779 174.900 -0.381 0.000 0.983 175 G CA 0.071 45.030 45.100 -0.236 0.000 0.676 175 G HN 0.682 nan 8.290 nan 0.000 0.528 176 R N -0.943 119.381 120.500 -0.293 0.000 2.457 176 R HA 0.574 4.913 4.340 -0.001 0.000 0.284 176 R C -0.438 175.532 176.300 -0.550 0.000 1.024 176 R CA -0.530 55.364 56.100 -0.343 0.000 1.025 176 R CB 0.606 30.766 30.300 -0.232 0.000 1.063 176 R HN 0.249 nan 8.270 nan 0.000 0.493 177 Y N 1.223 121.316 120.300 -0.345 0.000 2.361 177 Y HA 0.363 4.913 4.550 -0.001 0.000 0.332 177 Y C -0.336 175.284 175.900 -0.466 0.000 1.101 177 Y CA -0.246 57.690 58.100 -0.273 0.000 1.137 177 Y CB 1.073 39.435 38.460 -0.164 0.000 1.207 177 Y HN 0.434 nan 8.280 nan 0.000 0.463 178 Y N -0.185 120.229 120.300 0.190 0.000 2.644 178 Y HA 0.711 5.261 4.550 -0.001 0.000 0.338 178 Y C -0.461 175.497 175.900 0.097 0.000 1.119 178 Y CA -1.749 56.459 58.100 0.180 0.000 1.060 178 Y CB 1.564 40.126 38.460 0.169 0.000 1.294 178 Y HN 0.601 nan 8.280 nan 0.000 0.472 179 A N 2.096 125.125 122.820 0.348 0.000 2.306 179 A HA 0.714 5.034 4.320 -0.001 0.000 0.314 179 A C -0.882 176.810 177.584 0.180 0.000 1.164 179 A CA -0.579 51.590 52.037 0.220 0.000 0.822 179 A CB 0.680 19.854 19.000 0.290 0.000 1.130 179 A HN 0.758 nan 8.150 nan 0.000 0.496 180 M N 2.804 122.473 119.600 0.115 0.000 2.134 180 M HA 0.365 4.844 4.480 -0.001 0.000 0.310 180 M C -0.609 175.770 176.300 0.131 0.000 0.966 180 M CA -0.440 54.914 55.300 0.091 0.000 0.922 180 M CB 1.080 33.681 32.600 0.002 0.000 1.537 180 M HN 0.722 nan 8.290 nan 0.000 0.424 181 K N 5.788 126.302 120.400 0.190 0.000 2.276 181 K HA 0.514 4.833 4.320 -0.001 0.000 0.285 181 K C -1.473 175.245 176.600 0.198 0.000 1.062 181 K CA -0.250 56.172 56.287 0.225 0.000 0.918 181 K CB 0.666 33.316 32.500 0.250 0.000 1.055 181 K HN 0.724 nan 8.250 nan 0.000 0.477 182 I N 6.643 127.276 120.570 0.105 0.000 2.362 182 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 182 I C -0.726 175.379 176.117 -0.019 0.000 0.994 182 I CA -0.800 60.497 61.300 -0.004 0.000 1.158 182 I CB 1.186 39.153 38.000 -0.057 0.000 1.315 182 I HN 0.418 nan 8.210 nan 0.000 0.451 183 L N 6.177 127.370 121.223 -0.050 0.000 2.346 183 L HA 0.574 4.913 4.340 -0.001 0.000 0.276 183 L C -0.093 176.676 176.870 -0.168 0.000 1.006 183 L CA -0.836 53.965 54.840 -0.065 0.000 0.817 183 L CB 1.829 43.896 42.059 0.013 0.000 1.272 183 L HN 0.511 nan 8.230 nan 0.000 0.421 184 R N 1.736 122.150 120.500 -0.143 0.000 2.298 184 R HA 0.162 4.502 4.340 -0.001 0.000 0.310 184 R C 0.774 176.974 176.300 -0.165 0.000 1.068 184 R CA -0.345 55.661 56.100 -0.157 0.000 0.957 184 R CB 1.196 31.430 30.300 -0.111 0.000 1.003 184 R HN 0.532 nan 8.270 nan 0.000 0.454 185 K N 1.987 122.253 120.400 -0.224 0.000 2.103 185 K HA -0.265 4.055 4.320 -0.001 0.000 0.207 185 K C 1.634 178.216 176.600 -0.030 0.000 1.048 185 K CA 1.614 57.776 56.287 -0.209 0.000 0.930 185 K CB 0.082 32.455 32.500 -0.212 0.000 0.716 185 K HN 0.606 nan 8.250 nan 0.000 0.444 186 E N 0.782 120.966 120.200 -0.028 0.000 2.070 186 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 186 E C 1.888 178.497 176.600 0.015 0.000 1.004 186 E CA 1.569 57.973 56.400 0.007 0.000 0.805 186 E CB 0.115 29.812 29.700 -0.005 0.000 0.744 186 E HN 0.042 nan 8.360 nan 0.000 0.451 187 V N 0.969 120.882 119.914 -0.002 0.000 2.358 187 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 187 V C 2.350 178.468 176.094 0.040 0.000 1.047 187 V CA 1.654 63.962 62.300 0.013 0.000 1.035 187 V CB -0.415 31.407 31.823 -0.002 0.000 0.658 187 V HN 0.343 nan 8.190 nan 0.000 0.452 188 I N -0.296 120.298 120.570 0.040 0.000 2.208 188 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 188 I C 2.288 178.472 176.117 0.111 0.000 1.097 188 I CA 1.861 63.211 61.300 0.084 0.000 1.363 188 I CB -0.293 37.750 38.000 0.071 0.000 1.051 188 I HN 0.243 nan 8.210 nan 0.000 0.413 189 I N 0.604 121.245 120.570 0.118 0.000 2.202 189 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 189 I C 2.821 178.973 176.117 0.058 0.000 1.091 189 I CA 1.275 62.635 61.300 0.099 0.000 1.368 189 I CB -0.504 37.556 38.000 0.100 0.000 1.058 189 I HN 0.158 nan 8.210 nan 0.000 0.410 190 A N 0.835 123.686 122.820 0.051 0.000 1.917 190 A HA -0.244 4.076 4.320 -0.001 0.000 0.219 190 A C 2.226 179.836 177.584 0.043 0.000 1.182 190 A CA 1.775 53.836 52.037 0.040 0.000 0.633 190 A CB -0.499 18.521 19.000 0.035 0.000 0.819 190 A HN 0.361 nan 8.150 nan 0.000 0.448 191 K N -1.412 119.021 120.400 0.054 0.000 2.486 191 K HA -0.005 4.314 4.320 -0.001 0.000 0.194 191 K C 0.059 176.691 176.600 0.054 0.000 1.033 191 K CA 0.605 56.928 56.287 0.060 0.000 1.004 191 K CB 0.020 32.566 32.500 0.076 0.000 0.798 191 K HN 0.468 nan 8.250 nan 0.000 0.495 192 D N 1.078 121.502 120.400 0.041 0.000 2.775 192 D HA -0.135 4.504 4.640 -0.001 0.000 0.235 192 D C -0.318 175.979 176.300 -0.005 0.000 1.120 192 D CA 0.557 54.565 54.000 0.013 0.000 0.708 192 D CB -0.680 40.121 40.800 0.002 0.000 1.084 192 D HN 0.152 nan 8.370 nan 0.000 0.434 193 E N -0.596 119.632 120.200 0.046 0.000 2.569 193 E HA 0.146 4.496 4.350 -0.001 0.000 0.205 193 E C 1.759 178.432 176.600 0.122 0.000 1.006 193 E CA -0.038 56.407 56.400 0.075 0.000 0.985 193 E CB 0.539 30.329 29.700 0.150 0.000 1.060 193 E HN 0.307 nan 8.360 nan 0.000 0.460 194 V N 0.981 120.950 119.914 0.093 0.000 2.261 194 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 194 V C 2.461 178.637 176.094 0.136 0.000 1.047 194 V CA 2.218 64.611 62.300 0.154 0.000 1.015 194 V CB -0.691 31.128 31.823 -0.006 0.000 0.642 194 V HN 0.317 nan 8.190 nan 0.000 0.446 195 A N -0.974 121.863 122.820 0.029 0.000 1.908 195 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 195 A C 2.015 179.688 177.584 0.148 0.000 1.181 195 A CA 2.255 54.315 52.037 0.039 0.000 0.627 195 A CB -0.976 17.994 19.000 -0.049 0.000 0.818 195 A HN 0.749 nan 8.150 nan 0.000 0.445 196 H N -1.115 118.013 119.070 0.095 0.000 2.353 196 H HA -0.093 4.463 4.556 -0.001 0.000 0.300 196 H C 2.277 177.695 175.328 0.149 0.000 1.090 196 H CA 1.450 57.553 56.048 0.091 0.000 1.327 196 H CB 0.048 29.846 29.762 0.059 0.000 1.383 196 H HN 0.507 nan 8.280 nan 0.000 0.508 197 T N 0.022 114.782 114.554 0.343 0.000 2.857 197 T HA -0.092 4.257 4.350 -0.001 0.000 0.266 197 T C 2.273 177.291 174.700 0.531 0.000 1.048 197 T CA 0.903 63.250 62.100 0.413 0.000 1.139 197 T CB -0.229 68.867 68.868 0.381 0.000 0.874 197 T HN 0.084 nan 8.240 nan 0.000 0.455 198 V N 1.802 121.986 119.914 0.450 0.000 2.358 198 V HA -0.177 3.942 4.120 -0.001 0.000 0.246 198 V C 2.806 179.038 176.094 0.231 0.000 1.047 198 V CA 1.906 64.450 62.300 0.406 0.000 1.035 198 V CB -1.211 30.779 31.823 0.279 0.000 0.658 198 V HN 0.497 nan 8.190 nan 0.000 0.452 199 T N -0.483 114.190 114.554 0.199 0.000 2.720 199 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 199 T C 1.862 176.632 174.700 0.118 0.000 1.037 199 T CA 1.889 64.069 62.100 0.133 0.000 1.144 199 T CB -0.232 68.721 68.868 0.141 0.000 0.864 199 T HN 0.658 nan 8.240 nan 0.000 0.444 200 E N 0.527 120.834 120.200 0.178 0.000 2.058 200 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 200 E C 2.416 179.091 176.600 0.125 0.000 0.997 200 E CA 1.436 57.927 56.400 0.152 0.000 0.801 200 E CB -0.210 29.577 29.700 0.146 0.000 0.746 200 E HN 0.387 nan 8.360 nan 0.000 0.450 201 S N -0.053 115.756 115.700 0.182 0.000 2.355 201 S HA -0.195 4.274 4.470 -0.001 0.000 0.222 201 S C 2.091 176.584 174.600 -0.177 0.000 1.031 201 S CA 1.497 59.663 58.200 -0.057 0.000 0.993 201 S CB -0.294 62.590 63.200 -0.526 0.000 0.859 201 S HN 0.304 nan 8.310 nan 0.000 0.453 202 R N 0.165 120.601 120.500 -0.108 0.000 2.083 202 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 202 R C 2.123 178.348 176.300 -0.126 0.000 1.137 202 R CA 1.885 57.917 56.100 -0.114 0.000 0.951 202 R CB -0.572 29.706 30.300 -0.037 0.000 0.851 202 R HN 0.379 nan 8.270 nan 0.000 0.434 203 V N 1.253 121.114 119.914 -0.089 0.000 2.261 203 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 203 V C 2.368 178.346 176.094 -0.193 0.000 1.047 203 V CA 1.816 64.054 62.300 -0.104 0.000 1.015 203 V CB -0.414 31.380 31.823 -0.048 0.000 0.642 203 V HN 0.358 nan 8.190 nan 0.000 0.446 204 L N -0.484 120.582 121.223 -0.262 0.000 2.127 204 L HA -0.260 4.080 4.340 -0.001 0.000 0.211 204 L C 2.660 179.352 176.870 -0.297 0.000 1.089 204 L CA 1.512 56.161 54.840 -0.319 0.000 0.757 204 L CB -0.586 41.311 42.059 -0.270 0.000 0.899 204 L HN 0.421 nan 8.230 nan 0.000 0.434 205 Q N -0.234 119.320 119.800 -0.410 0.000 2.170 205 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 205 Q C 1.289 177.155 176.000 -0.223 0.000 0.976 205 Q CA 1.663 57.113 55.803 -0.589 0.000 0.858 205 Q CB -0.066 28.247 28.738 -0.708 0.000 0.907 205 Q HN 0.641 nan 8.270 nan 0.000 0.433 206 N N -0.685 117.932 118.700 -0.137 0.000 2.210 206 N HA -0.002 4.738 4.740 -0.001 0.000 0.203 206 N C -0.512 175.010 175.510 0.021 0.000 1.175 206 N CA 0.084 53.111 53.050 -0.038 0.000 0.894 206 N CB 0.939 39.407 38.487 -0.033 0.000 1.041 206 N HN 0.097 nan 8.380 nan 0.000 0.506 207 T N -0.292 114.264 114.554 0.004 0.000 2.901 207 T HA 0.354 4.704 4.350 -0.001 0.000 0.301 207 T C -0.015 174.739 174.700 0.090 0.000 1.012 207 T CA -0.296 61.882 62.100 0.131 0.000 1.135 207 T CB 1.166 70.066 68.868 0.054 0.000 0.936 207 T HN 0.005 nan 8.240 nan 0.000 0.539 208 R N 2.185 122.760 120.500 0.125 0.000 2.512 208 R HA 0.368 4.707 4.340 -0.001 0.000 0.291 208 R C -1.306 174.815 176.300 -0.298 0.000 1.097 208 R CA -0.739 55.326 56.100 -0.058 0.000 0.940 208 R CB 1.467 31.752 30.300 -0.025 0.000 1.198 208 R HN 0.834 nan 8.270 nan 0.000 0.429 209 H N 3.827 122.643 119.070 -0.424 0.000 3.112 209 H HA 0.146 4.702 4.556 -0.001 0.000 0.347 209 H C -2.185 172.890 175.328 -0.422 0.000 1.188 209 H CA -1.380 54.324 56.048 -0.573 0.000 1.240 209 H CB 2.706 31.993 29.762 -0.792 0.000 1.920 209 H HN 0.265 nan 8.280 nan 0.000 0.535 210 P HA -0.090 nan 4.420 nan 0.000 0.219 210 P C 0.600 177.644 177.300 -0.426 0.000 1.146 210 P CA 1.162 63.814 63.100 -0.746 0.000 0.808 210 P CB 0.056 31.010 31.700 -1.244 0.000 0.779 211 F N -1.083 118.965 119.950 0.164 0.000 2.647 211 F HA 0.321 4.848 4.527 -0.001 0.000 0.300 211 F C 0.955 176.846 175.800 0.151 0.000 1.106 211 F CA -0.742 57.358 58.000 0.166 0.000 1.313 211 F CB -0.595 38.507 39.000 0.170 0.000 1.007 211 F HN -0.242 nan 8.300 nan 0.000 0.536 212 L N 0.085 121.460 121.223 0.253 0.000 2.329 212 L HA 0.456 4.795 4.340 -0.001 0.000 0.279 212 L C 0.416 177.397 176.870 0.184 0.000 1.014 212 L CA -0.746 54.243 54.840 0.250 0.000 0.814 212 L CB 1.596 43.770 42.059 0.191 0.000 1.257 212 L HN -0.145 nan 8.230 nan 0.000 0.424 213 T N 2.315 117.020 114.554 0.252 0.000 2.867 213 T HA 0.265 4.614 4.350 -0.001 0.000 0.297 213 T C 0.342 175.097 174.700 0.091 0.000 0.989 213 T CA -0.335 61.879 62.100 0.189 0.000 1.159 213 T CB 0.784 69.800 68.868 0.246 0.000 0.928 213 T HN 0.646 nan 8.240 nan 0.000 0.538 214 A N 3.776 126.647 122.820 0.085 0.000 2.320 214 A HA 0.554 4.873 4.320 -0.001 0.000 0.287 214 A C -0.077 177.550 177.584 0.071 0.000 1.181 214 A CA -0.667 51.400 52.037 0.051 0.000 0.831 214 A CB 0.169 19.201 19.000 0.054 0.000 1.102 214 A HN 0.739 nan 8.150 nan 0.000 0.513 215 L N 2.267 123.523 121.223 0.055 0.000 2.319 215 L HA 0.438 4.778 4.340 -0.001 0.000 0.280 215 L C 1.065 177.990 176.870 0.090 0.000 1.099 215 L CA 0.171 55.074 54.840 0.104 0.000 0.828 215 L CB 1.001 43.130 42.059 0.118 0.000 1.150 215 L HN 0.854 nan 8.230 nan 0.000 0.442 216 K N 4.170 124.533 120.400 -0.062 0.000 2.121 216 K HA 0.159 4.478 4.320 -0.001 0.000 0.203 216 K C -0.773 175.539 176.600 -0.480 0.000 1.041 216 K CA 1.113 57.162 56.287 -0.396 0.000 0.969 216 K CB 0.108 32.141 32.500 -0.778 0.000 0.799 216 K HN 0.531 nan 8.250 nan 0.000 0.456 217 Y N -0.853 119.498 120.300 0.085 0.000 2.512 217 Y HA 0.669 5.218 4.550 -0.001 0.000 0.348 217 Y C -0.972 175.067 175.900 0.232 0.000 0.990 217 Y CA -1.480 56.718 58.100 0.164 0.000 1.033 217 Y CB 2.265 40.867 38.460 0.236 0.000 1.259 217 Y HN 0.029 nan 8.280 nan 0.000 0.461 218 A N 3.468 126.526 122.820 0.396 0.000 2.310 218 A HA 0.821 5.141 4.320 -0.001 0.000 0.304 218 A C -1.346 176.392 177.584 0.257 0.000 1.231 218 A CA -0.508 51.569 52.037 0.066 0.000 0.799 218 A CB -0.102 18.687 19.000 -0.352 0.000 1.162 218 A HN 0.662 nan 8.150 nan 0.000 0.486 219 F N 0.561 120.588 119.950 0.127 0.000 2.675 219 F HA 0.861 5.387 4.527 -0.000 0.000 0.324 219 F C -0.548 175.300 175.800 0.080 0.000 1.106 219 F CA -0.986 57.092 58.000 0.129 0.000 0.970 219 F CB 1.329 40.368 39.000 0.064 0.000 1.385 219 F HN 0.664 nan 8.300 nan 0.000 0.489 220 Q N 0.193 120.099 119.800 0.176 0.000 2.462 220 Q HA 0.700 5.040 4.340 -0.001 0.000 0.285 220 Q C -1.513 174.532 176.000 0.074 0.000 1.035 220 Q CA -0.851 54.908 55.803 -0.074 0.000 0.799 220 Q CB 2.525 31.148 28.738 -0.191 0.000 1.452 220 Q HN 0.979 nan 8.270 nan 0.000 0.404 221 T N -3.289 111.234 114.554 -0.051 0.000 2.762 221 T HA 0.289 4.638 4.350 -0.001 0.000 0.272 221 T C 1.170 175.831 174.700 -0.064 0.000 0.982 221 T CA 0.034 62.128 62.100 -0.011 0.000 1.013 221 T CB 0.456 69.280 68.868 -0.073 0.000 1.309 221 T HN 0.853 nan 8.240 nan 0.000 0.572 222 H N 0.646 119.727 119.070 0.019 0.000 2.457 222 H HA -0.046 4.509 4.556 -0.001 0.000 0.297 222 H C 0.540 175.861 175.328 -0.011 0.000 1.092 222 H CA 2.003 58.062 56.048 0.018 0.000 1.309 222 H CB -0.336 29.441 29.762 0.025 0.000 1.382 222 H HN 0.766 nan 8.280 nan 0.000 0.535 223 D N -0.858 119.235 120.400 -0.513 0.000 2.520 223 D HA 0.220 4.860 4.640 -0.001 0.000 0.223 223 D C 0.411 176.527 176.300 -0.308 0.000 1.186 223 D CA -0.399 53.411 54.000 -0.316 0.000 0.821 223 D CB 0.467 41.098 40.800 -0.281 0.000 1.072 223 D HN 0.155 nan 8.370 nan 0.000 0.518 224 R N -0.259 120.033 120.500 -0.348 0.000 2.808 224 R HA 0.718 5.057 4.340 -0.001 0.000 0.272 224 R C -1.235 174.794 176.300 -0.451 0.000 0.995 224 R CA -0.774 55.117 56.100 -0.348 0.000 0.917 224 R CB 2.258 32.392 30.300 -0.277 0.000 1.217 224 R HN -0.072 nan 8.270 nan 0.000 0.471 225 L N 1.230 122.141 121.223 -0.521 0.000 2.362 225 L HA 0.618 4.958 4.340 -0.001 0.000 0.275 225 L C -1.020 175.548 176.870 -0.502 0.000 0.998 225 L CA -0.851 53.570 54.840 -0.697 0.000 0.820 225 L CB 2.037 43.474 42.059 -1.037 0.000 1.270 225 L HN 0.607 nan 8.230 nan 0.000 0.415 226 C N 2.527 121.442 119.300 -0.641 0.000 2.396 226 C HA 0.581 5.041 4.460 -0.001 0.000 0.321 226 C C -0.398 174.284 174.990 -0.513 0.000 1.233 226 C CA -0.942 57.703 59.018 -0.620 0.000 1.440 226 C CB 0.564 27.610 27.740 -1.157 0.000 2.110 226 C HN 0.448 nan 8.230 nan 0.000 0.473 227 F N 2.090 121.998 119.950 -0.069 0.000 2.404 227 F HA 0.496 5.022 4.527 -0.001 0.000 0.354 227 F C 0.299 176.114 175.800 0.025 0.000 1.122 227 F CA -0.576 57.445 58.000 0.036 0.000 1.080 227 F CB 1.070 40.121 39.000 0.084 0.000 1.131 227 F HN 0.260 nan 8.300 nan 0.000 0.471 228 V N 6.042 126.088 119.914 0.221 0.000 2.383 228 V HA 0.539 4.659 4.120 -0.001 0.000 0.275 228 V C 0.129 176.273 176.094 0.082 0.000 1.036 228 V CA -0.481 61.892 62.300 0.121 0.000 0.889 228 V CB 1.098 33.011 31.823 0.149 0.000 0.985 228 V HN 0.826 nan 8.190 nan 0.000 0.459 229 M N 2.261 121.939 119.600 0.130 0.000 2.683 229 M HA 0.681 5.160 4.480 -0.001 0.000 0.274 229 M C -0.788 175.709 176.300 0.329 0.000 1.272 229 M CA -0.889 54.516 55.300 0.176 0.000 0.833 229 M CB 2.185 34.901 32.600 0.194 0.000 1.708 229 M HN 0.409 nan 8.290 nan 0.000 0.463 230 E N 1.721 122.108 120.200 0.312 0.000 2.558 230 E HA -0.046 4.304 4.350 -0.001 0.000 0.255 230 E C -1.499 175.320 176.600 0.365 0.000 0.968 230 E CA 0.306 56.920 56.400 0.357 0.000 0.939 230 E CB 0.294 30.137 29.700 0.238 0.000 0.921 230 E HN 0.454 nan 8.360 nan 0.000 0.477 231 Y N 2.667 123.109 120.300 0.237 0.000 2.480 231 Y HA 0.234 4.783 4.550 -0.001 0.000 0.341 231 Y C -0.243 175.780 175.900 0.206 0.000 1.031 231 Y CA -1.230 56.990 58.100 0.199 0.000 1.295 231 Y CB 0.298 38.847 38.460 0.149 0.000 1.162 231 Y HN 0.464 nan 8.280 nan 0.000 0.523 232 A N 5.795 128.594 122.820 -0.035 0.000 2.666 232 A HA 0.195 4.514 4.320 -0.001 0.000 0.312 232 A C 0.824 178.205 177.584 -0.338 0.000 1.471 232 A CA -0.474 51.504 52.037 -0.098 0.000 1.134 232 A CB -0.691 18.346 19.000 0.061 0.000 1.129 232 A HN 0.977 nan 8.150 nan 0.000 0.539 233 N N 2.155 120.556 118.700 -0.497 0.000 2.272 233 N HA -0.121 4.618 4.740 -0.001 0.000 0.185 233 N C 1.680 177.213 175.510 0.037 0.000 1.014 233 N CA 1.727 54.530 53.050 -0.411 0.000 0.870 233 N CB 0.036 38.441 38.487 -0.138 0.000 0.975 233 N HN 0.662 nan 8.380 nan 0.000 0.433 234 G N -0.825 107.976 108.800 0.001 0.000 2.920 234 G HA2 0.352 4.312 3.960 -0.001 0.000 0.208 234 G HA3 0.352 4.312 3.960 -0.001 0.000 0.208 234 G C 0.756 175.637 174.900 -0.031 0.000 1.159 234 G CA 0.291 45.392 45.100 0.001 0.000 0.784 234 G HN 0.574 nan 8.290 nan 0.000 0.535 235 G N -0.062 108.594 108.800 -0.240 0.000 2.750 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.228 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.228 235 G C -0.307 174.452 174.900 -0.236 0.000 1.367 235 G CA -0.294 44.421 45.100 -0.643 0.000 0.871 235 G HN 0.492 nan 8.290 nan 0.000 0.560 236 E N -0.436 119.637 120.200 -0.211 0.000 2.366 236 E HA 0.385 4.735 4.350 -0.001 0.000 0.266 236 E C 1.613 178.309 176.600 0.160 0.000 1.051 236 E CA -0.497 55.913 56.400 0.017 0.000 0.884 236 E CB 1.010 30.771 29.700 0.101 0.000 1.006 236 E HN 0.422 nan 8.360 nan 0.000 0.417 237 L N 1.965 123.279 121.223 0.151 0.000 2.127 237 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 237 L C 2.116 179.109 176.870 0.206 0.000 1.089 237 L CA 0.886 55.841 54.840 0.191 0.000 0.757 237 L CB -0.293 41.793 42.059 0.045 0.000 0.899 237 L HN 0.666 nan 8.230 nan 0.000 0.434 238 F N 0.268 120.252 119.950 0.056 0.000 2.126 238 F HA -0.340 4.186 4.527 -0.001 0.000 0.299 238 F C 2.321 178.137 175.800 0.027 0.000 1.096 238 F CA 1.672 59.692 58.000 0.034 0.000 1.255 238 F CB -0.365 38.664 39.000 0.049 0.000 0.997 238 F HN -0.024 nan 8.300 nan 0.000 0.479 239 F N 0.448 120.409 119.950 0.019 0.000 2.095 239 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 239 F C 2.764 178.403 175.800 -0.268 0.000 1.104 239 F CA 2.296 60.200 58.000 -0.159 0.000 1.232 239 F CB -0.689 38.150 39.000 -0.268 0.000 0.987 239 F HN 0.033 nan 8.300 nan 0.000 0.475 240 H N -0.623 118.541 119.070 0.157 0.000 2.357 240 H HA -0.103 4.452 4.556 -0.001 0.000 0.301 240 H C 2.230 177.516 175.328 -0.070 0.000 1.082 240 H CA 1.637 57.718 56.048 0.055 0.000 1.342 240 H CB -0.703 29.094 29.762 0.058 0.000 1.389 240 H HN 0.312 nan 8.280 nan 0.000 0.511 241 L N 0.832 122.010 121.223 -0.075 0.000 2.141 241 L HA -0.084 4.256 4.340 -0.001 0.000 0.209 241 L C 2.309 178.948 176.870 -0.384 0.000 1.094 241 L CA 1.054 55.665 54.840 -0.382 0.000 0.763 241 L CB -0.364 41.370 42.059 -0.541 0.000 0.908 241 L HN 0.005 nan 8.230 nan 0.000 0.437 242 S N -0.897 114.516 115.700 -0.479 0.000 2.399 242 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 242 S C 2.088 176.472 174.600 -0.360 0.000 1.022 242 S CA 1.301 59.201 58.200 -0.500 0.000 0.983 242 S CB -0.217 62.592 63.200 -0.652 0.000 0.803 242 S HN 0.407 nan 8.310 nan 0.000 0.480 243 R N 0.976 121.273 120.500 -0.338 0.000 2.066 243 R HA 0.100 4.440 4.340 -0.001 0.000 0.224 243 R C 1.901 178.121 176.300 -0.134 0.000 1.122 243 R CA 1.000 56.957 56.100 -0.239 0.000 0.974 243 R CB 0.059 30.216 30.300 -0.237 0.000 0.871 243 R HN 0.363 nan 8.270 nan 0.000 0.435 244 E N -0.364 119.780 120.200 -0.094 0.000 2.385 244 E HA -0.005 4.345 4.350 -0.001 0.000 0.194 244 E C 0.344 176.894 176.600 -0.082 0.000 1.013 244 E CA 0.027 56.405 56.400 -0.035 0.000 0.866 244 E CB 0.473 30.222 29.700 0.081 0.000 0.832 244 E HN 0.139 nan 8.360 nan 0.000 0.500 245 R N -1.302 119.099 120.500 -0.164 0.000 2.902 245 R HA -0.170 4.170 4.340 -0.001 0.000 0.237 245 R C 0.130 176.297 176.300 -0.222 0.000 0.777 245 R CA 1.449 57.436 56.100 -0.187 0.000 1.747 245 R CB -1.871 28.352 30.300 -0.129 0.000 1.248 245 R HN 0.284 nan 8.270 nan 0.000 0.577 246 V N 0.672 120.480 119.914 -0.178 0.000 3.120 246 V HA 0.700 4.819 4.120 -0.001 0.000 0.303 246 V C -1.354 174.740 176.094 0.001 0.000 1.238 246 V CA -0.926 61.268 62.300 -0.176 0.000 1.008 246 V CB 2.127 33.891 31.823 -0.099 0.000 1.064 246 V HN 0.053 nan 8.190 nan 0.000 0.434 247 F N 2.355 122.289 119.950 -0.027 0.000 2.470 247 F HA 0.661 5.187 4.527 -0.001 0.000 0.329 247 F C 1.045 176.836 175.800 -0.016 0.000 1.072 247 F CA -0.646 57.349 58.000 -0.008 0.000 0.989 247 F CB 1.699 40.730 39.000 0.052 0.000 1.193 247 F HN 0.703 nan 8.300 nan 0.000 0.481 248 T N -1.764 112.896 114.554 0.176 0.000 2.795 248 T HA 0.089 4.439 4.350 -0.001 0.000 0.314 248 T C 0.997 175.759 174.700 0.103 0.000 1.069 248 T CA -0.417 61.730 62.100 0.079 0.000 1.071 248 T CB 0.600 69.475 68.868 0.012 0.000 0.988 248 T HN 0.666 nan 8.240 nan 0.000 0.543 249 E N 0.697 120.946 120.200 0.081 0.000 2.153 249 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 249 E C 2.075 178.738 176.600 0.105 0.000 0.988 249 E CA 1.352 57.842 56.400 0.150 0.000 0.811 249 E CB -0.071 29.720 29.700 0.152 0.000 0.746 249 E HN 0.738 nan 8.360 nan 0.000 0.466 250 E N 0.633 120.830 120.200 -0.005 0.000 2.051 250 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 250 E C 1.999 178.559 176.600 -0.067 0.000 0.991 250 E CA 1.046 57.403 56.400 -0.071 0.000 0.799 250 E CB -0.095 29.546 29.700 -0.098 0.000 0.748 250 E HN 0.058 nan 8.360 nan 0.000 0.449 251 R N 0.246 120.689 120.500 -0.094 0.000 2.075 251 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 251 R C 2.119 178.334 176.300 -0.141 0.000 1.126 251 R CA 1.292 57.242 56.100 -0.251 0.000 0.963 251 R CB -0.274 29.807 30.300 -0.366 0.000 0.858 251 R HN 0.205 nan 8.270 nan 0.000 0.435 252 A N 0.850 123.759 122.820 0.149 0.000 1.902 252 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 252 A C 2.171 179.963 177.584 0.346 0.000 1.181 252 A CA 1.637 53.879 52.037 0.342 0.000 0.623 252 A CB -0.600 18.600 19.000 0.334 0.000 0.818 252 A HN 0.422 nan 8.150 nan 0.000 0.443 253 R N -1.623 119.065 120.500 0.312 0.000 2.081 253 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 253 R C 1.927 178.389 176.300 0.270 0.000 1.131 253 R CA 1.869 58.168 56.100 0.331 0.000 0.960 253 R CB -0.491 29.757 30.300 -0.087 0.000 0.856 253 R HN 0.505 nan 8.270 nan 0.000 0.436 254 F N 0.278 120.191 119.950 -0.062 0.000 2.051 254 F HA -0.253 4.273 4.527 -0.001 0.000 0.296 254 F C 1.526 177.272 175.800 -0.092 0.000 1.122 254 F CA 1.615 59.510 58.000 -0.176 0.000 1.201 254 F CB -0.502 38.258 39.000 -0.399 0.000 0.978 254 F HN 0.002 nan 8.300 nan 0.000 0.472 255 Y N 0.779 121.149 120.300 0.116 0.000 2.165 255 Y HA -0.066 4.483 4.550 -0.001 0.000 0.286 255 Y C 2.782 178.679 175.900 -0.006 0.000 1.155 255 Y CA 0.922 59.020 58.100 -0.002 0.000 1.164 255 Y CB -1.594 36.950 38.460 0.141 0.000 0.978 255 Y HN 0.164 nan 8.280 nan 0.000 0.513 256 G N -0.457 108.539 108.800 0.327 0.000 2.440 256 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 256 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 256 G C 1.970 177.032 174.900 0.270 0.000 1.154 256 G CA 1.261 46.593 45.100 0.386 0.000 0.767 256 G HN 0.491 nan 8.290 nan 0.000 0.552 257 A N 0.844 123.765 122.820 0.169 0.000 1.902 257 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 257 A C 2.187 179.782 177.584 0.018 0.000 1.181 257 A CA 1.928 53.937 52.037 -0.046 0.000 0.623 257 A CB -0.382 18.407 19.000 -0.353 0.000 0.818 257 A HN 0.470 nan 8.150 nan 0.000 0.443 258 E N -0.463 119.593 120.200 -0.241 0.000 2.106 258 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 258 E C 1.890 178.432 176.600 -0.097 0.000 0.984 258 E CA 1.124 57.263 56.400 -0.434 0.000 0.806 258 E CB -0.275 28.736 29.700 -1.148 0.000 0.750 258 E HN 0.721 nan 8.360 nan 0.000 0.458 259 I N 0.732 121.283 120.570 -0.030 0.000 2.252 259 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 259 I C 2.376 178.532 176.117 0.065 0.000 1.102 259 I CA 0.696 62.007 61.300 0.018 0.000 1.385 259 I CB -0.207 37.815 38.000 0.036 0.000 1.064 259 I HN -0.046 nan 8.210 nan 0.000 0.414 260 V N -0.023 119.977 119.914 0.144 0.000 2.332 260 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 260 V C 2.629 178.808 176.094 0.142 0.000 1.055 260 V CA 2.246 64.657 62.300 0.185 0.000 1.038 260 V CB -0.652 31.211 31.823 0.067 0.000 0.651 260 V HN 0.478 nan 8.190 nan 0.000 0.450 261 S N -0.210 115.631 115.700 0.234 0.000 2.359 261 S HA -0.226 4.243 4.470 -0.001 0.000 0.224 261 S C 2.144 176.822 174.600 0.130 0.000 1.035 261 S CA 1.814 60.199 58.200 0.309 0.000 1.018 261 S CB -0.362 63.179 63.200 0.567 0.000 0.876 261 S HN 0.630 nan 8.310 nan 0.000 0.448 262 A N 1.232 124.071 122.820 0.032 0.000 1.902 262 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 262 A C 2.245 179.723 177.584 -0.177 0.000 1.181 262 A CA 1.438 53.296 52.037 -0.297 0.000 0.623 262 A CB -0.810 18.135 19.000 -0.091 0.000 0.818 262 A HN 0.576 nan 8.150 nan 0.000 0.443 263 L N -0.841 120.277 121.223 -0.175 0.000 2.141 263 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 263 L C 2.636 179.322 176.870 -0.305 0.000 1.094 263 L CA 1.629 56.243 54.840 -0.377 0.000 0.763 263 L CB -0.440 41.201 42.059 -0.697 0.000 0.908 263 L HN 0.609 nan 8.230 nan 0.000 0.437 264 E N -0.142 120.041 120.200 -0.028 0.000 2.051 264 E HA -0.302 4.048 4.350 -0.001 0.000 0.192 264 E C 2.200 178.849 176.600 0.082 0.000 0.991 264 E CA 1.593 58.036 56.400 0.071 0.000 0.799 264 E CB -0.193 29.550 29.700 0.073 0.000 0.748 264 E HN 0.469 nan 8.360 nan 0.000 0.449 265 Y N 1.105 121.366 120.300 -0.065 0.000 2.145 265 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 265 Y C 1.962 177.857 175.900 -0.008 0.000 1.145 265 Y CA 1.670 59.744 58.100 -0.044 0.000 1.148 265 Y CB -0.267 38.095 38.460 -0.164 0.000 0.981 265 Y HN 0.020 nan 8.280 nan 0.000 0.507 266 L N -0.677 120.513 121.223 -0.055 0.000 2.017 266 L HA -0.274 4.065 4.340 -0.001 0.000 0.208 266 L C 2.510 179.413 176.870 0.055 0.000 1.073 266 L CA 1.811 56.627 54.840 -0.040 0.000 0.745 266 L CB -0.816 41.308 42.059 0.108 0.000 0.894 266 L HN 0.383 nan 8.230 nan 0.000 0.432 267 H N -0.967 118.066 119.070 -0.062 0.000 2.389 267 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 267 H C 2.574 177.884 175.328 -0.031 0.000 1.081 267 H CA 1.179 57.217 56.048 -0.018 0.000 1.345 267 H CB 0.165 29.966 29.762 0.065 0.000 1.393 267 H HN 0.429 nan 8.280 nan 0.000 0.520 268 S N 1.312 117.055 115.700 0.072 0.000 2.399 268 S HA -0.138 4.332 4.470 -0.001 0.000 0.231 268 S C 1.803 176.361 174.600 -0.070 0.000 1.022 268 S CA 0.856 59.055 58.200 -0.002 0.000 0.983 268 S CB -0.168 63.023 63.200 -0.015 0.000 0.803 268 S HN 0.355 nan 8.310 nan 0.000 0.480 269 R N 1.018 121.427 120.500 -0.151 0.000 2.391 269 R HA 0.166 4.505 4.340 -0.001 0.000 0.249 269 R C -0.521 175.724 176.300 -0.090 0.000 0.957 269 R CA 0.415 56.420 56.100 -0.159 0.000 1.093 269 R CB -0.132 29.995 30.300 -0.290 0.000 1.156 269 R HN 0.276 nan 8.270 nan 0.000 0.526 270 D N -0.154 120.211 120.400 -0.058 0.000 2.870 270 D HA -0.125 4.514 4.640 -0.001 0.000 0.228 270 D C -0.835 175.433 176.300 -0.055 0.000 1.147 270 D CA 0.849 54.816 54.000 -0.056 0.000 0.757 270 D CB -1.386 39.385 40.800 -0.048 0.000 1.091 270 D HN 0.025 nan 8.370 nan 0.000 0.429 271 V N 0.588 120.482 119.914 -0.033 0.000 2.398 271 V HA 0.429 4.548 4.120 -0.001 0.000 0.286 271 V C 0.675 176.785 176.094 0.026 0.000 1.026 271 V CA -0.847 61.457 62.300 0.008 0.000 0.868 271 V CB 2.255 34.106 31.823 0.047 0.000 0.982 271 V HN -0.052 nan 8.190 nan 0.000 0.443 272 V N 5.125 125.032 119.914 -0.010 0.000 2.394 272 V HA 0.208 4.327 4.120 -0.001 0.000 0.282 272 V C 0.483 176.627 176.094 0.083 0.000 1.031 272 V CA -0.248 62.048 62.300 -0.006 0.000 0.881 272 V CB 1.136 32.916 31.823 -0.072 0.000 0.982 272 V HN 0.885 nan 8.190 nan 0.000 0.451 273 Y N 4.558 124.856 120.300 -0.004 0.000 2.243 273 Y HA 0.010 4.559 4.550 -0.001 0.000 0.293 273 Y C 1.933 177.769 175.900 -0.106 0.000 1.124 273 Y CA 1.369 59.436 58.100 -0.055 0.000 1.159 273 Y CB 0.085 38.485 38.460 -0.101 0.000 1.008 273 Y HN 0.679 nan 8.280 nan 0.000 0.527 274 R N -0.712 119.713 120.500 -0.126 0.000 3.977 274 R HA -0.247 4.093 4.340 -0.001 0.000 0.428 274 R C -0.396 175.718 176.300 -0.310 0.000 1.079 274 R CA 1.267 57.249 56.100 -0.195 0.000 1.269 274 R CB -1.961 28.229 30.300 -0.183 0.000 1.856 274 R HN 0.376 nan 8.270 nan 0.000 0.551 275 D N 0.183 120.285 120.400 -0.498 0.000 2.837 275 D HA 0.202 4.841 4.640 -0.001 0.000 0.340 275 D C -0.244 175.979 176.300 -0.128 0.000 1.451 275 D CA -0.278 53.464 54.000 -0.430 0.000 0.798 275 D CB 0.381 40.801 40.800 -0.633 0.000 1.169 275 D HN 0.057 nan 8.370 nan 0.000 0.449 276 I N 2.600 123.211 120.570 0.069 0.000 2.664 276 I HA 0.050 4.219 4.170 -0.001 0.000 0.284 276 I C 0.627 176.589 176.117 -0.259 0.000 1.154 276 I CA 0.835 62.158 61.300 0.038 0.000 1.402 276 I CB -0.414 37.619 38.000 0.055 0.000 1.395 276 I HN 0.202 nan 8.210 nan 0.000 0.545 277 K N 4.781 124.976 120.400 -0.342 0.000 2.607 277 K HA 0.398 4.717 4.320 -0.001 0.000 0.287 277 K C -0.069 176.402 176.600 -0.215 0.000 0.996 277 K CA -0.934 54.955 56.287 -0.664 0.000 0.876 277 K CB 1.036 32.763 32.500 -1.289 0.000 1.496 277 K HN 0.144 nan 8.250 nan 0.000 0.415 278 L N 0.466 121.678 121.223 -0.020 0.000 2.131 278 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 278 L C 2.376 179.299 176.870 0.088 0.000 1.092 278 L CA 1.562 56.473 54.840 0.118 0.000 0.759 278 L CB -0.335 41.898 42.059 0.290 0.000 0.903 278 L HN 0.831 nan 8.230 nan 0.000 0.435 279 E N 0.265 120.459 120.200 -0.010 0.000 2.204 279 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 279 E C 1.062 177.612 176.600 -0.084 0.000 0.989 279 E CA 0.779 57.129 56.400 -0.083 0.000 0.824 279 E CB 0.224 29.790 29.700 -0.223 0.000 0.756 279 E HN 0.459 nan 8.360 nan 0.000 0.477 280 N N -0.217 118.418 118.700 -0.108 0.000 2.230 280 N HA 0.118 4.857 4.740 -0.001 0.000 0.202 280 N C -0.677 174.782 175.510 -0.084 0.000 1.119 280 N CA 0.191 53.180 53.050 -0.102 0.000 0.851 280 N CB 0.671 39.096 38.487 -0.103 0.000 0.990 280 N HN 0.075 nan 8.380 nan 0.000 0.497 281 L N 1.204 122.392 121.223 -0.058 0.000 2.313 281 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 281 L C 0.022 176.872 176.870 -0.033 0.000 1.028 281 L CA -0.090 54.716 54.840 -0.056 0.000 0.871 281 L CB 0.741 42.765 42.059 -0.058 0.000 1.242 281 L HN -0.160 nan 8.230 nan 0.000 0.434 282 M N 2.926 122.518 119.600 -0.013 0.000 2.649 282 M HA 0.600 5.079 4.480 -0.001 0.000 0.294 282 M C -0.687 175.618 176.300 0.010 0.000 1.206 282 M CA -0.708 54.593 55.300 0.002 0.000 0.928 282 M CB 2.077 34.694 32.600 0.029 0.000 1.571 282 M HN 0.335 nan 8.290 nan 0.000 0.501 283 L N 0.828 122.061 121.223 0.017 0.000 2.365 283 L HA 0.383 4.722 4.340 -0.001 0.000 0.273 283 L C -0.681 176.216 176.870 0.045 0.000 1.000 283 L CA -1.062 53.803 54.840 0.042 0.000 0.819 283 L CB 1.835 43.904 42.059 0.016 0.000 1.284 283 L HN 0.691 nan 8.230 nan 0.000 0.418 284 D N 1.242 121.699 120.400 0.094 0.000 2.414 284 D HA 0.036 4.675 4.640 -0.001 0.000 0.259 284 D C 0.901 177.224 176.300 0.038 0.000 1.269 284 D CA -0.561 53.483 54.000 0.075 0.000 1.028 284 D CB 0.600 41.481 40.800 0.134 0.000 1.093 284 D HN 0.578 nan 8.370 nan 0.000 0.545 285 K N -1.047 119.372 120.400 0.033 0.000 2.280 285 K HA -0.133 4.186 4.320 -0.001 0.000 0.202 285 K C 0.397 176.991 176.600 -0.010 0.000 1.047 285 K CA 1.257 57.552 56.287 0.014 0.000 0.942 285 K CB -0.127 32.392 32.500 0.031 0.000 0.739 285 K HN 0.224 nan 8.250 nan 0.000 0.457 286 D N 0.064 120.486 120.400 0.037 0.000 2.354 286 D HA 0.054 4.693 4.640 -0.001 0.000 0.209 286 D C 1.013 177.249 176.300 -0.107 0.000 1.015 286 D CA 1.054 55.061 54.000 0.012 0.000 0.867 286 D CB 0.818 41.723 40.800 0.175 0.000 0.933 286 D HN 0.538 nan 8.370 nan 0.000 0.520 287 G N 0.821 109.581 108.800 -0.066 0.000 2.159 287 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.227 287 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.227 287 G C 0.178 175.111 174.900 0.054 0.000 0.986 287 G CA -0.412 44.640 45.100 -0.080 0.000 0.651 287 G HN 0.350 nan 8.290 nan 0.000 0.523 288 H N 0.147 119.350 119.070 0.223 0.000 2.551 288 H HA 0.351 4.906 4.556 -0.001 0.000 0.358 288 H C 1.048 176.493 175.328 0.196 0.000 1.151 288 H CA -0.242 55.975 56.048 0.281 0.000 1.374 288 H CB 0.980 30.945 29.762 0.338 0.000 1.473 288 H HN 0.042 nan 8.280 nan 0.000 0.574 289 I N 2.436 123.122 120.570 0.193 0.000 2.752 289 I HA -0.074 4.095 4.170 -0.001 0.000 0.287 289 I C 0.607 176.861 176.117 0.229 0.000 1.188 289 I CA 0.480 61.838 61.300 0.096 0.000 1.427 289 I CB 0.143 38.091 38.000 -0.086 0.000 1.365 289 I HN 0.282 nan 8.210 nan 0.000 0.585 290 K N 7.422 127.914 120.400 0.153 0.000 2.640 290 K HA 0.464 4.784 4.320 -0.001 0.000 0.245 290 K C -0.612 176.046 176.600 0.095 0.000 0.962 290 K CA -0.573 55.817 56.287 0.172 0.000 0.896 290 K CB 1.870 34.468 32.500 0.164 0.000 1.147 290 K HN 0.439 nan 8.250 nan 0.000 0.445 291 I N 3.055 123.669 120.570 0.074 0.000 2.533 291 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 291 I C 1.146 177.256 176.117 -0.012 0.000 1.109 291 I CA 0.458 61.705 61.300 -0.089 0.000 1.412 291 I CB 0.575 38.400 38.000 -0.292 0.000 1.396 291 I HN 0.549 nan 8.210 nan 0.000 0.543 292 T N 0.980 115.477 114.554 -0.095 0.000 2.926 292 T HA 0.369 4.719 4.350 -0.001 0.000 0.289 292 T C -0.345 174.251 174.700 -0.172 0.000 1.054 292 T CA -0.744 61.355 62.100 -0.002 0.000 1.015 292 T CB 1.861 70.753 68.868 0.039 0.000 1.167 292 T HN 0.645 nan 8.240 nan 0.000 0.526 293 D N -0.051 120.306 120.400 -0.071 0.000 3.729 293 D HA -0.158 4.481 4.640 -0.001 0.000 0.242 293 D C -0.823 175.330 176.300 -0.245 0.000 1.091 293 D CA 0.224 54.123 54.000 -0.169 0.000 1.096 293 D CB -1.254 39.393 40.800 -0.256 0.000 0.901 293 D HN 0.564 nan 8.370 nan 0.000 0.416 294 F N 0.205 120.104 119.950 -0.086 0.000 2.713 294 F HA 0.351 4.878 4.527 -0.001 0.000 0.294 294 F C 2.225 177.921 175.800 -0.172 0.000 1.152 294 F CA 0.197 58.166 58.000 -0.051 0.000 1.385 294 F CB 0.618 39.638 39.000 0.033 0.000 0.981 294 F HN 0.344 nan 8.300 nan 0.000 0.514 295 G N -0.310 108.407 108.800 -0.137 0.000 2.848 295 G HA2 0.011 3.970 3.960 -0.001 0.000 0.208 295 G HA3 0.011 3.970 3.960 -0.001 0.000 0.208 295 G C 1.046 175.802 174.900 -0.239 0.000 1.152 295 G CA 0.331 45.355 45.100 -0.126 0.000 0.789 295 G HN 0.424 nan 8.290 nan 0.000 0.531 296 L N 0.397 121.396 121.223 -0.373 0.000 3.267 296 L HA 0.300 4.640 4.340 -0.001 0.000 0.289 296 L C 0.266 176.898 176.870 -0.397 0.000 1.260 296 L CA -0.787 53.733 54.840 -0.532 0.000 1.034 296 L CB 0.527 42.289 42.059 -0.495 0.000 1.413 296 L HN -0.012 nan 8.230 nan 0.000 0.594 297 C N 1.141 120.305 119.300 -0.226 0.000 2.689 297 C HA 0.242 4.702 4.460 -0.001 0.000 0.409 297 C C 0.745 175.712 174.990 -0.038 0.000 1.293 297 C CA 0.072 59.045 59.018 -0.075 0.000 2.136 297 C CB 0.510 28.303 27.740 0.088 0.000 2.719 297 C HN 0.244 nan 8.230 nan 0.000 0.644 298 K N 1.870 122.264 120.400 -0.010 0.000 2.397 298 K HA 0.445 4.764 4.320 -0.001 0.000 0.253 298 K C -0.633 175.966 176.600 -0.000 0.000 0.932 298 K CA -0.106 56.183 56.287 0.003 0.000 0.795 298 K CB 0.908 33.398 32.500 -0.015 0.000 1.159 298 K HN 0.721 nan 8.250 nan 0.000 0.424 299 E N 0.937 121.139 120.200 0.004 0.000 2.250 299 E HA 0.486 4.836 4.350 -0.001 0.000 0.265 299 E C 0.190 176.776 176.600 -0.024 0.000 1.033 299 E CA -0.190 56.205 56.400 -0.009 0.000 0.888 299 E CB 1.148 30.847 29.700 -0.002 0.000 1.151 299 E HN 0.767 nan 8.360 nan 0.000 0.412 300 G N 1.252 110.034 108.800 -0.031 0.000 2.143 300 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.248 300 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.248 300 G C -0.038 174.835 174.900 -0.046 0.000 0.991 300 G CA -0.274 44.806 45.100 -0.034 0.000 0.689 300 G HN 0.294 nan 8.290 nan 0.000 0.522 301 I N 2.707 123.242 120.570 -0.059 0.000 2.313 301 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 301 I C 1.125 177.194 176.117 -0.080 0.000 1.091 301 I CA -0.593 60.660 61.300 -0.078 0.000 1.216 301 I CB -0.160 37.778 38.000 -0.104 0.000 1.434 301 I HN 0.305 nan 8.210 nan 0.000 0.487 302 S N 3.371 119.037 115.700 -0.055 0.000 2.694 302 S HA 0.298 4.767 4.470 -0.001 0.000 0.278 302 S C -0.072 174.509 174.600 -0.031 0.000 1.152 302 S CA -0.842 57.335 58.200 -0.038 0.000 1.010 302 S CB 1.190 64.376 63.200 -0.023 0.000 1.104 302 S HN 0.541 nan 8.310 nan 0.000 0.547 303 D N -0.024 120.372 120.400 -0.006 0.000 2.520 303 D HA 0.361 5.000 4.640 -0.001 0.000 0.243 303 D C 1.427 177.729 176.300 0.003 0.000 1.160 303 D CA 1.873 55.880 54.000 0.011 0.000 0.877 303 D CB -0.465 40.351 40.800 0.026 0.000 1.150 303 D HN 1.003 nan 8.370 nan 0.000 0.494 304 G N 2.327 111.130 108.800 0.005 0.000 2.199 304 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.254 304 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.254 304 G C 0.527 175.415 174.900 -0.020 0.000 0.982 304 G CA 0.332 45.431 45.100 -0.001 0.000 0.632 304 G HN 0.975 nan 8.290 nan 0.000 0.529 305 A N 0.177 122.977 122.820 -0.034 0.000 2.366 305 A HA 0.793 5.112 4.320 -0.001 0.000 0.249 305 A C 0.802 178.338 177.584 -0.080 0.000 1.084 305 A CA 1.317 53.322 52.037 -0.055 0.000 0.794 305 A CB 0.464 19.428 19.000 -0.059 0.000 1.034 305 A HN 1.848 nan 8.150 nan 0.000 0.491 306 T N -1.124 113.365 114.554 -0.109 0.000 2.907 306 T HA 0.781 5.131 4.350 -0.001 0.000 0.290 306 T C -0.352 174.193 174.700 -0.259 0.000 1.066 306 T CA -0.721 61.273 62.100 -0.175 0.000 1.012 306 T CB 1.166 69.949 68.868 -0.141 0.000 1.184 306 T HN 0.560 nan 8.240 nan 0.000 0.522 307 M N 0.817 120.123 119.600 -0.488 0.000 2.619 307 M HA 0.584 5.064 4.480 -0.001 0.000 0.297 307 M C -0.615 175.278 176.300 -0.679 0.000 1.229 307 M CA -0.815 54.134 55.300 -0.584 0.000 0.860 307 M CB 2.856 35.016 32.600 -0.734 0.000 1.741 307 M HN 0.630 nan 8.290 nan 0.000 0.462 311 C N 2.426 121.541 119.300 -0.309 0.000 3.288 311 C HA 1.090 5.549 4.460 -0.001 0.000 0.318 311 C C 0.141 174.910 174.990 -0.368 0.000 1.356 311 C CA -0.103 58.747 59.018 -0.280 0.000 1.359 311 C CB 1.258 28.945 27.740 -0.088 0.000 1.688 311 C HN 1.965 nan 8.230 nan 0.000 0.467 312 G N 0.652 109.276 108.800 -0.294 0.000 2.315 312 G HA2 0.427 4.387 3.960 -0.001 0.000 0.296 312 G HA3 0.427 4.387 3.960 -0.001 0.000 0.296 312 G C -0.978 173.813 174.900 -0.181 0.000 1.289 312 G CA -0.089 44.858 45.100 -0.255 0.000 0.996 312 G HN 1.270 nan 8.290 nan 0.000 0.487 313 T N 2.769 117.267 114.554 -0.093 0.000 2.771 313 T HA 0.559 4.909 4.350 -0.001 0.000 0.281 313 T C -1.388 173.374 174.700 0.104 0.000 0.982 313 T CA -0.759 61.355 62.100 0.023 0.000 0.978 313 T CB 2.112 71.025 68.868 0.076 0.000 0.930 313 T HN 0.264 nan 8.240 nan 0.000 0.447 314 P HA -0.173 nan 4.420 nan 0.000 0.217 314 P C 1.148 178.568 177.300 0.200 0.000 1.158 314 P CA 1.248 64.401 63.100 0.088 0.000 0.887 314 P CB 0.242 31.743 31.700 -0.332 0.000 0.792 315 E N -2.558 117.754 120.200 0.187 0.000 2.338 315 E HA -0.140 4.209 4.350 -0.001 0.000 0.197 315 E C 1.125 177.733 176.600 0.013 0.000 1.007 315 E CA 0.980 57.447 56.400 0.111 0.000 0.849 315 E CB -0.648 29.081 29.700 0.048 0.000 0.774 315 E HN 0.495 nan 8.360 nan 0.000 0.506 316 Y N -0.537 119.879 120.300 0.193 0.000 2.467 316 Y HA 0.258 4.808 4.550 -0.001 0.000 0.250 316 Y C 0.318 176.376 175.900 0.263 0.000 1.155 316 Y CA -0.407 57.840 58.100 0.245 0.000 1.249 316 Y CB 0.404 38.946 38.460 0.137 0.000 1.146 316 Y HN -0.117 nan 8.280 nan 0.000 0.524 317 L N 1.106 122.445 121.223 0.193 0.000 2.453 317 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 317 L C 0.734 177.388 176.870 -0.359 0.000 1.182 317 L CA -0.585 54.185 54.840 -0.116 0.000 0.858 317 L CB 0.482 42.364 42.059 -0.296 0.000 1.120 317 L HN 0.125 nan 8.230 nan 0.000 0.474 318 A N 5.433 127.839 122.820 -0.691 0.000 2.386 318 A HA 0.344 4.664 4.320 -0.001 0.000 0.248 318 A C -1.611 175.417 177.584 -0.926 0.000 1.082 318 A CA -1.181 50.047 52.037 -1.348 0.000 0.789 318 A CB 0.141 18.617 19.000 -0.873 0.000 1.025 318 A HN 0.601 nan 8.150 nan 0.000 0.490 319 P HA -0.205 nan 4.420 nan 0.000 0.215 319 P C 1.330 178.406 177.300 -0.373 0.000 1.153 319 P CA 1.624 64.384 63.100 -0.567 0.000 0.853 319 P CB 0.058 31.469 31.700 -0.481 0.000 0.788 320 E N 0.097 120.099 120.200 -0.331 0.000 2.204 320 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 320 E C 1.730 178.221 176.600 -0.182 0.000 0.990 320 E CA 1.330 57.618 56.400 -0.186 0.000 0.821 320 E CB -1.429 28.213 29.700 -0.096 0.000 0.750 320 E HN 0.113 nan 8.360 nan 0.000 0.477 321 V N 1.611 121.324 119.914 -0.336 0.000 2.626 321 V HA -0.161 3.958 4.120 -0.001 0.000 0.252 321 V C 2.392 178.395 176.094 -0.152 0.000 1.067 321 V CA 1.148 63.231 62.300 -0.361 0.000 1.081 321 V CB -0.539 30.895 31.823 -0.649 0.000 0.686 321 V HN 0.221 nan 8.190 nan 0.000 0.468 322 L N -0.322 120.761 121.223 -0.232 0.000 2.627 322 L HA 0.161 4.500 4.340 -0.001 0.000 0.233 322 L C 0.742 177.515 176.870 -0.161 0.000 1.144 322 L CA 0.388 55.098 54.840 -0.217 0.000 0.892 322 L CB -0.325 41.549 42.059 -0.308 0.000 1.039 322 L HN 0.412 nan 8.230 nan 0.000 0.442 323 E N -0.655 119.473 120.200 -0.120 0.000 2.243 323 E HA 0.237 4.586 4.350 -0.001 0.000 0.260 323 E C -0.742 175.822 176.600 -0.060 0.000 0.985 323 E CA -1.016 55.332 56.400 -0.087 0.000 0.858 323 E CB 1.240 30.899 29.700 -0.069 0.000 1.210 323 E HN -0.029 nan 8.360 nan 0.000 0.411 324 D N 1.273 121.640 120.400 -0.056 0.000 2.361 324 D HA 0.026 4.666 4.640 -0.001 0.000 0.239 324 D C 0.647 176.942 176.300 -0.008 0.000 1.200 324 D CA 0.372 54.346 54.000 -0.042 0.000 0.915 324 D CB 0.398 41.171 40.800 -0.045 0.000 1.170 324 D HN 0.376 nan 8.370 nan 0.000 0.444 325 N N -0.009 118.690 118.700 -0.002 0.000 1.597 325 N HA -0.191 4.549 4.740 -0.001 0.000 0.143 325 N C -1.144 174.390 175.510 0.039 0.000 0.872 325 N CA 1.099 54.153 53.050 0.006 0.000 0.924 325 N CB -0.768 37.715 38.487 -0.006 0.000 1.077 325 N HN 0.602 nan 8.380 nan 0.000 0.604 326 D N -0.490 119.919 120.400 0.015 0.000 2.384 326 D HA 0.607 5.246 4.640 -0.001 0.000 0.250 326 D C -0.229 176.098 176.300 0.046 0.000 1.029 326 D CA -0.171 53.809 54.000 -0.034 0.000 0.990 326 D CB 0.562 41.298 40.800 -0.108 0.000 1.175 326 D HN 0.608 nan 8.370 nan 0.000 0.532 327 Y N -2.959 117.323 120.300 -0.029 0.000 2.609 327 Y HA 0.773 5.323 4.550 -0.001 0.000 0.342 327 Y C -0.027 175.855 175.900 -0.031 0.000 1.058 327 Y CA -1.406 56.672 58.100 -0.036 0.000 1.055 327 Y CB 1.227 39.655 38.460 -0.054 0.000 1.292 327 Y HN 0.569 nan 8.280 nan 0.000 0.476 328 G N 0.457 109.345 108.800 0.147 0.000 2.887 328 G HA2 0.389 4.348 3.960 -0.001 0.000 0.277 328 G HA3 0.389 4.348 3.960 -0.001 0.000 0.277 328 G C 0.068 175.035 174.900 0.111 0.000 1.346 328 G CA -1.015 44.121 45.100 0.059 0.000 1.058 328 G HN 0.949 nan 8.290 nan 0.000 0.535 329 R N -1.260 119.254 120.500 0.023 0.000 2.237 329 R HA 0.100 4.440 4.340 -0.001 0.000 0.219 329 R C 2.045 178.400 176.300 0.091 0.000 1.080 329 R CA 1.393 57.458 56.100 -0.059 0.000 0.995 329 R CB -0.410 29.712 30.300 -0.296 0.000 0.875 329 R HN 0.343 nan 8.270 nan 0.000 0.462 330 A N 2.059 125.012 122.820 0.222 0.000 2.131 330 A HA -0.107 4.212 4.320 -0.001 0.000 0.220 330 A C 2.373 180.137 177.584 0.301 0.000 1.158 330 A CA 1.456 53.722 52.037 0.382 0.000 0.665 330 A CB -0.582 18.610 19.000 0.319 0.000 0.795 330 A HN 0.360 nan 8.150 nan 0.000 0.460 331 V N -2.006 118.013 119.914 0.174 0.000 2.469 331 V HA -0.254 3.866 4.120 -0.001 0.000 0.251 331 V C 1.713 177.897 176.094 0.150 0.000 1.064 331 V CA 2.431 64.802 62.300 0.119 0.000 1.066 331 V CB -0.840 30.975 31.823 -0.014 0.000 0.667 331 V HN 0.403 nan 8.190 nan 0.000 0.461 332 D N -0.152 120.262 120.400 0.025 0.000 2.178 332 D HA -0.115 4.524 4.640 -0.001 0.000 0.202 332 D C 1.811 178.015 176.300 -0.160 0.000 0.974 332 D CA 1.731 55.657 54.000 -0.124 0.000 0.841 332 D CB -0.312 40.320 40.800 -0.280 0.000 0.953 332 D HN 0.756 nan 8.370 nan 0.000 0.478 333 W N 0.352 121.791 121.300 0.232 0.000 2.418 333 W HA -0.040 4.619 4.660 -0.001 0.000 0.292 333 W C 2.377 179.015 176.519 0.198 0.000 1.213 333 W CA -0.351 57.099 57.345 0.176 0.000 1.283 333 W CB -0.501 29.055 29.460 0.161 0.000 1.119 333 W HN 0.039 nan 8.180 nan 0.000 0.542 334 W N 1.727 123.190 121.300 0.272 0.000 2.335 334 W HA -0.180 4.480 4.660 -0.001 0.000 0.311 334 W C 1.925 178.549 176.519 0.176 0.000 1.213 334 W CA 2.413 59.871 57.345 0.189 0.000 1.274 334 W CB -1.062 28.475 29.460 0.128 0.000 1.148 334 W HN -0.015 nan 8.180 nan 0.000 0.498 335 G N 1.564 110.582 108.800 0.362 0.000 2.440 335 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 335 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 335 G C 1.430 176.430 174.900 0.167 0.000 1.154 335 G CA 1.221 46.486 45.100 0.275 0.000 0.767 335 G HN 0.312 nan 8.290 nan 0.000 0.552 336 L N 1.690 123.002 121.223 0.148 0.000 2.042 336 L HA 0.090 4.429 4.340 -0.001 0.000 0.210 336 L C 2.809 179.748 176.870 0.115 0.000 1.076 336 L CA 2.393 57.329 54.840 0.160 0.000 0.749 336 L CB -1.030 41.183 42.059 0.257 0.000 0.893 336 L HN 0.174 nan 8.230 nan 0.000 0.432 337 G N -0.937 107.888 108.800 0.042 0.000 2.476 337 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 337 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 337 G C 1.508 176.333 174.900 -0.124 0.000 1.164 337 G CA 1.357 46.400 45.100 -0.096 0.000 0.768 337 G HN 0.365 nan 8.290 nan 0.000 0.560 338 V N 1.165 120.976 119.914 -0.173 0.000 2.307 338 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 338 V C 3.197 179.346 176.094 0.092 0.000 1.045 338 V CA 1.833 64.069 62.300 -0.106 0.000 1.024 338 V CB -0.564 31.213 31.823 -0.077 0.000 0.651 338 V HN 0.429 nan 8.190 nan 0.000 0.449 339 V N -2.548 117.482 119.914 0.192 0.000 2.358 339 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 339 V C 2.395 178.576 176.094 0.146 0.000 1.047 339 V CA 1.791 64.216 62.300 0.208 0.000 1.035 339 V CB -0.853 31.089 31.823 0.198 0.000 0.658 339 V HN 0.352 nan 8.190 nan 0.000 0.452 340 M N -0.426 119.249 119.600 0.125 0.000 2.108 340 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 340 M C 2.323 178.646 176.300 0.037 0.000 1.066 340 M CA 2.258 57.606 55.300 0.081 0.000 1.107 340 M CB -1.398 31.215 32.600 0.021 0.000 1.356 340 M HN 0.613 nan 8.290 nan 0.000 0.406 341 Y N 1.463 121.721 120.300 -0.069 0.000 2.145 341 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 341 Y C 2.289 178.139 175.900 -0.083 0.000 1.145 341 Y CA 2.031 60.081 58.100 -0.082 0.000 1.148 341 Y CB -0.264 38.115 38.460 -0.134 0.000 0.981 341 Y HN 0.334 nan 8.280 nan 0.000 0.507 342 E N -0.340 119.944 120.200 0.140 0.000 2.070 342 E HA -0.289 4.060 4.350 -0.001 0.000 0.197 342 E C 2.226 178.751 176.600 -0.125 0.000 1.004 342 E CA 1.842 58.253 56.400 0.018 0.000 0.805 342 E CB -0.290 29.437 29.700 0.045 0.000 0.744 342 E HN 0.561 nan 8.360 nan 0.000 0.451 343 M N -0.383 119.162 119.600 -0.092 0.000 2.117 343 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 343 M C 2.215 178.443 176.300 -0.119 0.000 1.065 343 M CA 1.478 56.686 55.300 -0.154 0.000 1.114 343 M CB -0.084 32.610 32.600 0.157 0.000 1.361 343 M HN 0.159 nan 8.290 nan 0.000 0.408 344 M N -1.975 117.562 119.600 -0.105 0.000 2.501 344 M HA -0.019 4.460 4.480 -0.001 0.000 0.261 344 M C 1.338 177.513 176.300 -0.209 0.000 1.129 344 M CA 0.466 55.696 55.300 -0.117 0.000 1.126 344 M CB 0.363 32.890 32.600 -0.123 0.000 1.359 344 M HN 0.344 nan 8.290 nan 0.000 0.471 345 C N -0.383 118.722 119.300 -0.325 0.000 3.392 345 C HA 0.417 4.876 4.460 -0.001 0.000 0.301 345 C C 1.629 176.479 174.990 -0.232 0.000 1.354 345 C CA -0.068 58.727 59.018 -0.371 0.000 1.732 345 C CB -0.306 26.942 27.740 -0.821 0.000 2.269 345 C HN 0.774 nan 8.230 nan 0.000 0.673 346 G N 2.365 111.042 108.800 -0.205 0.000 2.179 346 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 346 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 346 G C -0.016 174.807 174.900 -0.129 0.000 1.010 346 G CA 0.802 45.795 45.100 -0.178 0.000 0.736 346 G HN 0.837 nan 8.290 nan 0.000 0.513 347 R N -1.848 118.611 120.500 -0.068 0.000 2.716 347 R HA 0.696 5.036 4.340 -0.001 0.000 0.271 347 R C -0.437 175.909 176.300 0.077 0.000 1.028 347 R CA -1.343 54.746 56.100 -0.018 0.000 0.883 347 R CB 0.727 31.023 30.300 -0.007 0.000 1.250 347 R HN 0.123 nan 8.270 nan 0.000 0.465 348 L N 2.234 123.451 121.223 -0.010 0.000 2.461 348 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 348 L C -1.170 175.569 176.870 -0.219 0.000 1.197 348 L CA -1.611 53.181 54.840 -0.080 0.000 0.836 348 L CB 0.737 42.747 42.059 -0.083 0.000 1.105 348 L HN 0.637 nan 8.230 nan 0.000 0.477 349 P HA -0.118 nan 4.420 nan 0.000 0.218 349 P C -0.290 176.341 177.300 -1.114 0.000 1.149 349 P CA 1.350 63.629 63.100 -1.368 0.000 0.817 349 P CB 0.166 30.726 31.700 -1.900 0.000 0.785 350 F N -1.243 118.611 119.950 -0.160 0.000 2.547 350 F HA 0.528 5.055 4.527 -0.001 0.000 0.316 350 F C -0.418 175.430 175.800 0.080 0.000 1.121 350 F CA -1.190 56.791 58.000 -0.033 0.000 0.911 350 F CB 1.497 40.497 39.000 -0.001 0.000 1.179 350 F HN -0.242 nan 8.300 nan 0.000 0.443 351 Y N 3.208 123.574 120.300 0.111 0.000 2.442 351 Y HA 0.489 5.039 4.550 -0.001 0.000 0.330 351 Y C -1.638 174.289 175.900 0.046 0.000 1.100 351 Y CA -0.957 57.179 58.100 0.061 0.000 1.034 351 Y CB 1.598 40.073 38.460 0.024 0.000 1.285 351 Y HN 0.700 nan 8.280 nan 0.000 0.440 352 N N 4.579 122.778 118.700 -0.834 0.000 2.308 352 N HA 0.114 4.854 4.740 -0.001 0.000 0.283 352 N C -0.095 174.842 175.510 -0.956 0.000 1.105 352 N CA -0.335 52.269 53.050 -0.743 0.000 0.840 352 N CB 2.531 40.833 38.487 -0.309 0.000 1.633 352 N HN 1.026 nan 8.380 nan 0.000 0.476 353 Q N 0.846 120.267 119.800 -0.632 0.000 2.170 353 Q HA -0.147 4.192 4.340 -0.001 0.000 0.203 353 Q C -0.583 175.244 176.000 -0.288 0.000 0.976 353 Q CA 1.365 56.972 55.803 -0.327 0.000 0.858 353 Q CB 0.073 28.752 28.738 -0.099 0.000 0.907 353 Q HN 0.521 nan 8.270 nan 0.000 0.433 354 D N -0.839 119.401 120.400 -0.266 0.000 2.316 354 D HA 0.007 4.647 4.640 -0.001 0.000 0.245 354 D C 0.534 176.686 176.300 -0.247 0.000 1.171 354 D CA -0.127 53.730 54.000 -0.239 0.000 0.856 354 D CB 0.714 41.417 40.800 -0.163 0.000 1.090 354 D HN 0.116 nan 8.370 nan 0.000 0.476 355 H N 2.911 121.766 119.070 -0.358 0.000 2.387 355 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 355 H C 1.284 176.153 175.328 -0.765 0.000 1.099 355 H CA 1.270 56.906 56.048 -0.686 0.000 1.315 355 H CB 0.187 29.582 29.762 -0.611 0.000 1.380 355 H HN 0.653 nan 8.280 nan 0.000 0.513 356 E N 0.127 120.193 120.200 -0.223 0.000 2.085 356 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 356 E C 2.384 178.927 176.600 -0.095 0.000 0.994 356 E CA 0.598 56.941 56.400 -0.094 0.000 0.801 356 E CB 0.171 29.853 29.700 -0.030 0.000 0.743 356 E HN 0.273 nan 8.360 nan 0.000 0.453 357 R N 0.426 120.847 120.500 -0.131 0.000 2.073 357 R HA -0.092 4.247 4.340 -0.001 0.000 0.229 357 R C 2.471 178.700 176.300 -0.119 0.000 1.120 357 R CA 0.562 56.599 56.100 -0.105 0.000 0.967 357 R CB -0.844 29.389 30.300 -0.112 0.000 0.862 357 R HN 0.192 nan 8.270 nan 0.000 0.436 358 L N 0.527 121.623 121.223 -0.212 0.000 2.012 358 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 358 L C 2.094 178.935 176.870 -0.048 0.000 1.073 358 L CA 1.730 56.459 54.840 -0.186 0.000 0.748 358 L CB -0.706 41.170 42.059 -0.306 0.000 0.891 358 L HN 0.058 nan 8.230 nan 0.000 0.431 359 F N -0.418 119.495 119.950 -0.063 0.000 2.234 359 F HA -0.178 4.349 4.527 -0.001 0.000 0.299 359 F C 2.596 178.321 175.800 -0.125 0.000 1.087 359 F CA 0.944 58.887 58.000 -0.095 0.000 1.340 359 F CB -0.251 38.722 39.000 -0.046 0.000 1.031 359 F HN 0.275 nan 8.300 nan 0.000 0.500 360 E N 1.150 121.396 120.200 0.077 0.000 2.077 360 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 360 E C 2.271 178.835 176.600 -0.059 0.000 0.989 360 E CA 0.850 57.249 56.400 0.000 0.000 0.800 360 E CB -0.091 29.607 29.700 -0.004 0.000 0.746 360 E HN 0.429 nan 8.360 nan 0.000 0.452 361 L N 0.596 121.777 121.223 -0.070 0.000 2.017 361 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 361 L C 2.577 179.177 176.870 -0.450 0.000 1.073 361 L CA 1.038 55.811 54.840 -0.113 0.000 0.745 361 L CB -0.364 41.706 42.059 0.017 0.000 0.894 361 L HN 0.240 nan 8.230 nan 0.000 0.432 362 I N -0.393 119.846 120.570 -0.551 0.000 2.208 362 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 362 I C 2.416 178.226 176.117 -0.512 0.000 1.097 362 I CA 1.431 62.226 61.300 -0.841 0.000 1.363 362 I CB -0.185 37.599 38.000 -0.360 0.000 1.051 362 I HN 0.231 nan 8.210 nan 0.000 0.413 363 L N -0.606 120.445 121.223 -0.285 0.000 2.109 363 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 363 L C 2.262 179.054 176.870 -0.130 0.000 1.086 363 L CA 1.026 55.752 54.840 -0.189 0.000 0.760 363 L CB -0.153 41.831 42.059 -0.124 0.000 0.910 363 L HN 0.295 nan 8.230 nan 0.000 0.437 364 M N -2.018 117.511 119.600 -0.118 0.000 2.470 364 M HA 0.169 4.649 4.480 -0.001 0.000 0.262 364 M C 0.577 176.875 176.300 -0.003 0.000 1.211 364 M CA 0.178 55.450 55.300 -0.047 0.000 1.125 364 M CB -0.349 32.231 32.600 -0.032 0.000 1.480 364 M HN -0.084 nan 8.290 nan 0.000 0.541 365 E N 2.519 122.722 120.200 0.006 0.000 2.331 365 E HA 0.141 4.490 4.350 -0.001 0.000 0.272 365 E C -0.621 176.108 176.600 0.214 0.000 1.036 365 E CA 0.080 56.555 56.400 0.126 0.000 0.864 365 E CB 0.859 30.694 29.700 0.225 0.000 1.035 365 E HN 0.140 nan 8.360 nan 0.000 0.408 366 E N 4.079 124.359 120.200 0.135 0.000 2.259 366 E HA 0.167 4.517 4.350 -0.001 0.000 0.281 366 E C 0.009 176.615 176.600 0.010 0.000 1.037 366 E CA -0.504 55.947 56.400 0.086 0.000 0.854 366 E CB 0.385 30.107 29.700 0.036 0.000 1.051 366 E HN 0.574 nan 8.360 nan 0.000 0.409 367 I N 1.415 121.932 120.570 -0.088 0.000 2.754 367 I HA 0.275 4.444 4.170 -0.001 0.000 0.285 367 I C -0.132 175.684 176.117 -0.501 0.000 1.166 367 I CA -0.407 60.654 61.300 -0.398 0.000 1.417 367 I CB 0.686 38.343 38.000 -0.572 0.000 1.382 367 I HN 0.419 nan 8.210 nan 0.000 0.588 368 R N 3.830 124.030 120.500 -0.501 0.000 2.832 368 R HA 0.723 5.063 4.340 -0.001 0.000 0.271 368 R C -1.557 174.441 176.300 -0.502 0.000 0.996 368 R CA -0.620 55.231 56.100 -0.415 0.000 0.977 368 R CB 1.944 32.150 30.300 -0.158 0.000 1.168 368 R HN 0.502 nan 8.270 nan 0.000 0.482 369 F N 0.575 120.548 119.950 0.039 0.000 2.565 369 F HA 0.405 4.932 4.527 -0.001 0.000 0.313 369 F C -1.882 173.890 175.800 -0.047 0.000 1.091 369 F CA -2.794 55.194 58.000 -0.020 0.000 0.915 369 F CB 1.062 40.047 39.000 -0.025 0.000 1.208 369 F HN 0.269 nan 8.300 nan 0.000 0.453 370 P HA 0.188 nan 4.420 nan 0.000 0.264 370 P C 0.642 177.973 177.300 0.053 0.000 1.183 370 P CA -0.095 63.028 63.100 0.038 0.000 0.763 370 P CB 0.723 32.412 31.700 -0.019 0.000 0.807 371 R N 0.944 121.465 120.500 0.035 0.000 2.127 371 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 371 R C 1.693 177.998 176.300 0.008 0.000 1.134 371 R CA 1.935 58.053 56.100 0.029 0.000 0.975 371 R CB -0.829 29.483 30.300 0.019 0.000 0.865 371 R HN 0.649 nan 8.270 nan 0.000 0.447 372 T N -1.317 113.234 114.554 -0.004 0.000 3.113 372 T HA 0.060 4.410 4.350 -0.001 0.000 0.256 372 T C 0.765 175.449 174.700 -0.026 0.000 1.131 372 T CA -0.165 61.927 62.100 -0.015 0.000 1.074 372 T CB -0.016 68.842 68.868 -0.017 0.000 0.944 372 T HN -0.085 nan 8.240 nan 0.000 0.516 373 L N 3.943 125.143 121.223 -0.038 0.000 2.485 373 L HA 0.274 4.614 4.340 -0.001 0.000 0.275 373 L C 0.807 177.634 176.870 -0.071 0.000 1.207 373 L CA -0.066 54.731 54.840 -0.071 0.000 0.855 373 L CB 0.522 42.506 42.059 -0.126 0.000 1.114 373 L HN 0.463 nan 8.230 nan 0.000 0.485 374 S N 4.258 119.928 115.700 -0.050 0.000 2.568 374 S HA 0.208 4.678 4.470 -0.001 0.000 0.282 374 S C -1.752 172.811 174.600 -0.061 0.000 1.338 374 S CA -0.765 57.417 58.200 -0.030 0.000 1.045 374 S CB 0.430 63.640 63.200 0.017 0.000 0.873 374 S HN 0.602 nan 8.310 nan 0.000 0.516 375 P HA -0.190 nan 4.420 nan 0.000 0.216 375 P C 1.527 178.806 177.300 -0.035 0.000 1.150 375 P CA 1.516 64.587 63.100 -0.049 0.000 0.843 375 P CB -0.031 31.655 31.700 -0.024 0.000 0.787 376 E N -0.416 119.798 120.200 0.024 0.000 2.216 376 E HA -0.038 4.311 4.350 -0.001 0.000 0.192 376 E C 1.927 178.600 176.600 0.123 0.000 0.988 376 E CA 1.216 57.689 56.400 0.121 0.000 0.834 376 E CB -1.192 28.597 29.700 0.148 0.000 0.772 376 E HN 0.149 nan 8.360 nan 0.000 0.479 377 A N 2.286 125.123 122.820 0.028 0.000 1.898 377 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 377 A C 2.199 179.519 177.584 -0.441 0.000 1.181 377 A CA 1.599 53.467 52.037 -0.283 0.000 0.620 377 A CB -0.375 18.512 19.000 -0.188 0.000 0.819 377 A HN 0.163 nan 8.150 nan 0.000 0.442 378 K N -0.328 119.787 120.400 -0.476 0.000 2.063 378 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 378 K C 2.444 178.752 176.600 -0.487 0.000 1.048 378 K CA 1.456 57.230 56.287 -0.854 0.000 0.928 378 K CB -0.242 31.853 32.500 -0.676 0.000 0.713 378 K HN 0.462 nan 8.250 nan 0.000 0.442 379 S N 1.178 116.766 115.700 -0.186 0.000 2.368 379 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 379 S C 1.967 176.536 174.600 -0.051 0.000 1.029 379 S CA 0.878 59.083 58.200 0.008 0.000 0.988 379 S CB -0.184 63.121 63.200 0.175 0.000 0.838 379 S HN 0.244 nan 8.310 nan 0.000 0.462 380 L N 1.525 122.610 121.223 -0.229 0.000 2.017 380 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 380 L C 2.208 178.884 176.870 -0.323 0.000 1.073 380 L CA 1.772 56.263 54.840 -0.583 0.000 0.745 380 L CB -0.538 41.103 42.059 -0.696 0.000 0.894 380 L HN 0.392 nan 8.230 nan 0.000 0.432 381 L N -0.866 120.207 121.223 -0.250 0.000 2.093 381 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 381 L C 2.679 179.603 176.870 0.091 0.000 1.085 381 L CA 0.990 55.803 54.840 -0.044 0.000 0.755 381 L CB -0.964 41.169 42.059 0.123 0.000 0.904 381 L HN 0.368 nan 8.230 nan 0.000 0.435 382 A N 0.448 123.347 122.820 0.132 0.000 1.933 382 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 382 A C 2.386 180.037 177.584 0.112 0.000 1.175 382 A CA 1.816 53.971 52.037 0.198 0.000 0.628 382 A CB -1.106 18.011 19.000 0.196 0.000 0.814 382 A HN 0.443 nan 8.150 nan 0.000 0.444 383 G N -0.471 108.355 108.800 0.044 0.000 2.394 383 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.215 383 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.215 383 G C 1.530 176.463 174.900 0.056 0.000 1.165 383 G CA 0.848 45.974 45.100 0.043 0.000 0.784 383 G HN 0.416 nan 8.290 nan 0.000 0.535 384 L N -0.191 121.041 121.223 0.015 0.000 2.156 384 L HA 0.164 4.503 4.340 -0.001 0.000 0.208 384 L C 1.915 178.824 176.870 0.066 0.000 1.095 384 L CA 0.520 55.399 54.840 0.065 0.000 0.770 384 L CB -0.128 41.948 42.059 0.028 0.000 0.914 384 L HN 0.133 nan 8.230 nan 0.000 0.439 385 L N -0.166 121.043 121.223 -0.022 0.000 2.848 385 L HA 0.133 4.472 4.340 -0.001 0.000 0.240 385 L C 0.327 177.348 176.870 0.252 0.000 1.232 385 L CA -0.359 54.392 54.840 -0.149 0.000 1.031 385 L CB -0.063 41.775 42.059 -0.368 0.000 1.338 385 L HN -0.041 nan 8.230 nan 0.000 0.509 386 K N 1.225 121.794 120.400 0.282 0.000 2.416 386 K HA 0.015 4.335 4.320 -0.001 0.000 0.283 386 K C 1.066 177.890 176.600 0.374 0.000 1.037 386 K CA 0.390 56.844 56.287 0.279 0.000 0.995 386 K CB 0.652 33.270 32.500 0.196 0.000 0.938 386 K HN 0.036 nan 8.250 nan 0.000 0.475 387 K N 1.665 122.240 120.400 0.291 0.000 2.148 387 K HA -0.110 4.210 4.320 -0.001 0.000 0.204 387 K C 0.119 176.760 176.600 0.067 0.000 1.050 387 K CA 0.899 57.289 56.287 0.172 0.000 0.942 387 K CB 0.026 32.581 32.500 0.091 0.000 0.724 387 K HN 0.610 nan 8.250 nan 0.000 0.446 388 D N 1.319 121.774 120.400 0.091 0.000 2.336 388 D HA 0.028 4.667 4.640 -0.001 0.000 0.249 388 D C -1.652 174.704 176.300 0.094 0.000 1.213 388 D CA -2.395 51.644 54.000 0.065 0.000 0.870 388 D CB 1.366 42.202 40.800 0.061 0.000 1.076 388 D HN -0.082 nan 8.370 nan 0.000 0.483 389 P HA -0.155 nan 4.420 nan 0.000 0.218 389 P C 0.932 178.300 177.300 0.114 0.000 1.148 389 P CA 0.989 64.160 63.100 0.119 0.000 0.822 389 P CB 0.434 32.192 31.700 0.097 0.000 0.784 390 K N -0.243 120.206 120.400 0.082 0.000 2.211 390 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 390 K C 2.086 178.728 176.600 0.070 0.000 1.050 390 K CA 1.098 57.426 56.287 0.070 0.000 0.945 390 K CB -0.102 32.429 32.500 0.051 0.000 0.732 390 K HN 0.323 nan 8.250 nan 0.000 0.451 391 Q N 0.096 119.944 119.800 0.079 0.000 2.319 391 Q HA 0.055 4.394 4.340 -0.001 0.000 0.202 391 Q C 0.299 176.356 176.000 0.095 0.000 0.896 391 Q CA -0.176 55.674 55.803 0.078 0.000 0.942 391 Q CB 0.571 29.355 28.738 0.077 0.000 1.083 391 Q HN 0.120 nan 8.270 nan 0.000 0.510 392 R N 1.310 121.882 120.500 0.120 0.000 2.490 392 R HA 0.138 4.477 4.340 -0.001 0.000 0.280 392 R C -0.529 175.822 176.300 0.086 0.000 1.077 392 R CA -0.417 55.771 56.100 0.146 0.000 1.065 392 R CB 0.440 30.877 30.300 0.228 0.000 1.003 392 R HN 0.020 nan 8.270 nan 0.000 0.470 393 L N 4.599 125.856 121.223 0.056 0.000 2.534 393 L HA 0.110 4.450 4.340 -0.001 0.000 0.271 393 L C 1.101 177.856 176.870 -0.191 0.000 1.178 393 L CA 2.122 56.938 54.840 -0.040 0.000 0.907 393 L CB 0.804 42.837 42.059 -0.043 0.000 1.164 393 L HN 0.998 nan 8.230 nan 0.000 0.482 394 G N 2.803 111.395 108.800 -0.346 0.000 2.195 394 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 394 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 394 G C 0.839 175.590 174.900 -0.248 0.000 0.984 394 G CA 0.222 44.868 45.100 -0.757 0.000 0.633 394 G HN 1.174 nan 8.290 nan 0.000 0.525 395 G N 0.535 109.333 108.800 -0.003 0.000 2.985 395 G HA2 0.516 4.475 3.960 -0.001 0.000 0.209 395 G HA3 0.516 4.475 3.960 -0.001 0.000 0.209 395 G C 0.943 175.897 174.900 0.089 0.000 1.165 395 G CA 1.139 46.322 45.100 0.139 0.000 0.776 395 G HN 1.160 nan 8.290 nan 0.000 0.541 396 G N 0.380 109.201 108.800 0.034 0.000 2.543 396 G HA2 0.455 4.414 3.960 -0.001 0.000 0.290 396 G HA3 0.455 4.414 3.960 -0.001 0.000 0.290 396 G C -0.727 174.196 174.900 0.039 0.000 1.310 396 G CA -0.713 44.405 45.100 0.030 0.000 1.025 396 G HN -0.043 nan 8.290 nan 0.000 0.502 397 P HA -0.089 nan 4.420 nan 0.000 0.222 397 P C 1.629 178.946 177.300 0.029 0.000 1.147 397 P CA 1.579 64.699 63.100 0.033 0.000 0.790 397 P CB 0.129 31.842 31.700 0.022 0.000 0.780 398 S N -2.073 113.631 115.700 0.007 0.000 2.593 398 S HA 0.012 4.481 4.470 -0.001 0.000 0.217 398 S C 0.894 175.480 174.600 -0.022 0.000 0.966 398 S CA 0.451 58.644 58.200 -0.011 0.000 0.914 398 S CB -0.913 62.267 63.200 -0.034 0.000 0.776 398 S HN 0.106 nan 8.310 nan 0.000 0.523 399 D N 2.168 122.570 120.400 0.002 0.000 3.927 399 D HA -0.378 4.261 4.640 -0.001 0.000 0.142 399 D C 1.383 177.551 176.300 -0.221 0.000 0.830 399 D CA 2.135 56.169 54.000 0.057 0.000 1.091 399 D CB -1.502 39.456 40.800 0.264 0.000 0.495 399 D HN 0.497 nan 8.370 nan 0.000 0.489 400 A N -0.682 122.063 122.820 -0.126 0.000 2.070 400 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 400 A C 1.898 179.219 177.584 -0.439 0.000 1.159 400 A CA 2.162 53.957 52.037 -0.403 0.000 0.656 400 A CB -0.407 18.555 19.000 -0.064 0.000 0.800 400 A HN 0.386 nan 8.150 nan 0.000 0.453 401 K N 0.289 120.518 120.400 -0.284 0.000 2.103 401 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 401 K C 1.680 178.142 176.600 -0.230 0.000 1.048 401 K CA 1.623 57.757 56.287 -0.256 0.000 0.930 401 K CB -0.415 31.997 32.500 -0.146 0.000 0.716 401 K HN 0.722 nan 8.250 nan 0.000 0.444 402 E N 0.568 120.637 120.200 -0.219 0.000 2.110 402 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 402 E C 2.073 178.595 176.600 -0.130 0.000 0.988 402 E CA 1.191 57.500 56.400 -0.151 0.000 0.804 402 E CB -0.056 29.549 29.700 -0.158 0.000 0.745 402 E HN 0.021 nan 8.360 nan 0.000 0.458 403 V N 1.051 120.789 119.914 -0.294 0.000 2.379 403 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 403 V C 2.257 178.326 176.094 -0.042 0.000 1.044 403 V CA 1.507 63.694 62.300 -0.188 0.000 1.036 403 V CB -0.394 31.160 31.823 -0.447 0.000 0.664 403 V HN 0.270 nan 8.190 nan 0.000 0.453 404 M N -0.331 119.051 119.600 -0.362 0.000 2.159 404 M HA -0.162 4.318 4.480 -0.001 0.000 0.263 404 M C 1.947 178.294 176.300 0.078 0.000 1.063 404 M CA 1.688 56.658 55.300 -0.551 0.000 1.110 404 M CB -0.403 31.381 32.600 -1.360 0.000 1.374 404 M HN 0.338 nan 8.290 nan 0.000 0.411 405 E N -0.785 119.439 120.200 0.039 0.000 2.502 405 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 405 E C 0.474 177.196 176.600 0.202 0.000 1.062 405 E CA -0.152 56.326 56.400 0.130 0.000 0.867 405 E CB -0.027 29.696 29.700 0.038 0.000 0.888 405 E HN 0.385 nan 8.360 nan 0.000 0.510 406 H N 0.979 120.184 119.070 0.225 0.000 2.815 406 H HA 0.068 4.624 4.556 -0.001 0.000 0.350 406 H C 1.185 176.660 175.328 0.246 0.000 1.080 406 H CA 0.566 56.751 56.048 0.227 0.000 1.433 406 H CB 0.841 30.762 29.762 0.265 0.000 1.432 406 H HN -0.027 nan 8.280 nan 0.000 0.592 407 R N 3.236 123.552 120.500 -0.306 0.000 2.193 407 R HA -0.159 4.180 4.340 -0.001 0.000 0.229 407 R C 1.803 178.143 176.300 0.066 0.000 1.110 407 R CA 1.142 57.179 56.100 -0.105 0.000 0.988 407 R CB -0.208 29.965 30.300 -0.211 0.000 0.871 407 R HN 0.601 nan 8.270 nan 0.000 0.458 408 F N -0.287 119.731 119.950 0.113 0.000 2.216 408 F HA -0.100 4.427 4.527 -0.001 0.000 0.300 408 F C 0.658 176.312 175.800 -0.242 0.000 1.085 408 F CA 1.308 59.247 58.000 -0.101 0.000 1.326 408 F CB 0.065 38.917 39.000 -0.246 0.000 1.027 408 F HN -0.047 nan 8.300 nan 0.000 0.497 409 F N -0.453 119.620 119.950 0.206 0.000 2.668 409 F HA 0.137 4.664 4.527 -0.001 0.000 0.297 409 F C 1.532 177.347 175.800 0.024 0.000 1.124 409 F CA -0.461 57.591 58.000 0.087 0.000 1.353 409 F CB -0.101 39.143 39.000 0.408 0.000 0.992 409 F HN -0.039 nan 8.300 nan 0.000 0.524 410 L N 0.901 122.179 121.223 0.092 0.000 2.081 410 L HA -0.248 4.092 4.340 -0.001 0.000 0.212 410 L C 2.453 179.322 176.870 -0.002 0.000 1.080 410 L CA 2.329 57.198 54.840 0.048 0.000 0.754 410 L CB -0.891 41.161 42.059 -0.011 0.000 0.893 410 L HN 0.207 nan 8.230 nan 0.000 0.433 411 S N -1.286 114.375 115.700 -0.066 0.000 2.561 411 S HA 0.105 4.574 4.470 -0.001 0.000 0.225 411 S C 0.797 175.325 174.600 -0.120 0.000 0.977 411 S CA -0.212 57.933 58.200 -0.092 0.000 0.926 411 S CB -0.650 62.474 63.200 -0.126 0.000 0.769 411 S HN 0.225 nan 8.310 nan 0.000 0.533 412 I N 3.609 124.082 120.570 -0.161 0.000 2.342 412 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 412 I C 0.117 175.986 176.117 -0.414 0.000 1.010 412 I CA -0.802 60.271 61.300 -0.378 0.000 1.308 412 I CB 0.508 38.078 38.000 -0.715 0.000 1.400 412 I HN 0.258 nan 8.210 nan 0.000 0.488 413 N N 5.619 124.129 118.700 -0.316 0.000 2.426 413 N HA 0.070 4.810 4.740 -0.001 0.000 0.257 413 N C 0.394 175.774 175.510 -0.216 0.000 1.002 413 N CA -0.282 52.661 53.050 -0.178 0.000 0.942 413 N CB 0.810 39.258 38.487 -0.064 0.000 1.112 413 N HN 0.488 nan 8.380 nan 0.000 0.499 414 W N 2.214 123.522 121.300 0.015 0.000 2.519 414 W HA 0.020 4.679 4.660 -0.001 0.000 0.266 414 W C 2.047 178.581 176.519 0.024 0.000 1.253 414 W CA 0.152 57.503 57.345 0.010 0.000 1.274 414 W CB 0.339 29.799 29.460 0.000 0.000 1.114 414 W HN 0.600 nan 8.180 nan 0.000 0.596 415 Q N -0.241 119.676 119.800 0.194 0.000 2.187 415 Q HA -0.139 4.201 4.340 -0.001 0.000 0.199 415 Q C 1.427 177.467 176.000 0.066 0.000 0.957 415 Q CA 1.084 56.960 55.803 0.121 0.000 0.857 415 Q CB -0.214 28.578 28.738 0.090 0.000 0.929 415 Q HN 0.209 nan 8.270 nan 0.000 0.453 416 D N 0.221 120.643 120.400 0.036 0.000 2.178 416 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 416 D C 1.960 178.283 176.300 0.037 0.000 0.974 416 D CA 0.769 54.780 54.000 0.018 0.000 0.841 416 D CB 0.040 40.833 40.800 -0.011 0.000 0.953 416 D HN 0.037 nan 8.370 nan 0.000 0.478 417 V N 0.788 120.722 119.914 0.034 0.000 2.237 417 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 417 V C 2.568 178.798 176.094 0.226 0.000 1.046 417 V CA 1.305 63.659 62.300 0.089 0.000 1.007 417 V CB -0.592 31.255 31.823 0.040 0.000 0.638 417 V HN 0.075 nan 8.190 nan 0.000 0.445 418 V N -0.349 119.665 119.914 0.166 0.000 2.490 418 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 418 V C 2.222 178.222 176.094 -0.158 0.000 1.061 418 V CA 2.045 64.335 62.300 -0.017 0.000 1.064 418 V CB -0.375 31.437 31.823 -0.018 0.000 0.670 418 V HN 0.667 nan 8.190 nan 0.000 0.461 419 Q N -0.635 119.130 119.800 -0.058 0.000 2.466 419 Q HA 0.044 4.383 4.340 -0.001 0.000 0.210 419 Q C 0.570 176.531 176.000 -0.064 0.000 0.961 419 Q CA 0.059 55.815 55.803 -0.079 0.000 0.953 419 Q CB 0.037 28.754 28.738 -0.035 0.000 1.011 419 Q HN 0.606 nan 8.270 nan 0.000 0.516 420 K N -0.388 120.000 120.400 -0.021 0.000 3.069 420 K HA -0.253 4.066 4.320 -0.001 0.000 0.267 420 K C 0.275 176.933 176.600 0.095 0.000 1.082 420 K CA 0.731 57.023 56.287 0.007 0.000 0.782 420 K CB -0.790 31.573 32.500 -0.230 0.000 1.230 420 K HN 0.202 nan 8.250 nan 0.000 0.488 421 K N 0.315 120.772 120.400 0.096 0.000 2.400 421 K HA 0.137 4.456 4.320 -0.001 0.000 0.194 421 K C 0.568 177.241 176.600 0.122 0.000 1.033 421 K CA 0.176 56.515 56.287 0.086 0.000 1.021 421 K CB 0.254 32.777 32.500 0.040 0.000 0.808 421 K HN 0.185 nan 8.250 nan 0.000 0.505 422 L N 2.261 123.597 121.223 0.188 0.000 2.380 422 L HA 0.129 4.468 4.340 -0.001 0.000 0.273 422 L C -0.082 176.973 176.870 0.307 0.000 1.138 422 L CA -0.729 54.249 54.840 0.230 0.000 0.832 422 L CB 0.387 42.601 42.059 0.259 0.000 1.124 422 L HN 0.040 nan 8.230 nan 0.000 0.454 423 L N 6.917 128.197 121.223 0.095 0.000 2.319 423 L HA 0.374 4.713 4.340 -0.001 0.000 0.280 423 L C -2.203 174.401 176.870 -0.443 0.000 1.099 423 L CA -1.311 53.478 54.840 -0.086 0.000 0.828 423 L CB 0.529 42.516 42.059 -0.120 0.000 1.150 423 L HN 0.284 nan 8.230 nan 0.000 0.442 424 P HA 0.169 nan 4.420 nan 0.000 0.267 424 P C -2.181 174.639 177.300 -0.801 0.000 1.209 424 P CA -0.928 61.480 63.100 -1.154 0.000 0.763 424 P CB 0.222 31.488 31.700 -0.722 0.000 0.816 425 P HA -0.077 nan 4.420 nan 0.000 0.217 425 P C -0.032 177.087 177.300 -0.301 0.000 1.150 425 P CA 1.064 63.862 63.100 -0.502 0.000 0.832 425 P CB 0.077 31.471 31.700 -0.508 0.000 0.787 426 F N 0.611 120.280 119.950 -0.468 0.000 2.426 426 F HA 0.468 4.994 4.527 -0.001 0.000 0.348 426 F C -0.012 175.612 175.800 -0.293 0.000 1.124 426 F CA -1.595 56.208 58.000 -0.330 0.000 1.008 426 F CB 1.086 39.885 39.000 -0.335 0.000 1.139 426 F HN -0.421 nan 8.300 nan 0.000 0.452 427 K N 8.338 128.197 120.400 -0.903 0.000 2.263 427 K HA 0.480 4.800 4.320 -0.001 0.000 0.272 427 K C -2.704 173.230 176.600 -1.109 0.000 1.033 427 K CA -2.183 53.633 56.287 -0.786 0.000 0.884 427 K CB 1.154 33.407 32.500 -0.411 0.000 1.107 427 K HN 0.311 nan 8.250 nan 0.000 0.460 428 P HA -0.067 nan 4.420 nan 0.000 0.261 428 P C -0.732 176.516 177.300 -0.087 0.000 1.183 428 P CA 0.145 62.938 63.100 -0.511 0.000 0.761 428 P CB 0.559 32.134 31.700 -0.208 0.000 0.785 429 Q N 2.083 121.991 119.800 0.181 0.000 2.412 429 Q HA 0.112 4.451 4.340 -0.001 0.000 0.298 429 Q C 0.308 176.398 176.000 0.150 0.000 0.938 429 Q CA -0.255 55.629 55.803 0.134 0.000 0.968 429 Q CB -0.443 28.384 28.738 0.147 0.000 1.187 429 Q HN 0.351 nan 8.270 nan 0.000 0.421 430 V N -1.192 118.832 119.914 0.182 0.000 2.811 430 V HA 0.305 4.425 4.120 -0.001 0.000 0.302 430 V C 1.073 177.199 176.094 0.053 0.000 1.063 430 V CA 0.176 62.541 62.300 0.109 0.000 1.088 430 V CB 1.076 32.989 31.823 0.151 0.000 0.982 430 V HN 0.386 nan 8.190 nan 0.000 0.485 431 T N -0.890 113.681 114.554 0.028 0.000 3.091 431 T HA 0.470 4.819 4.350 -0.001 0.000 0.277 431 T C 0.394 175.097 174.700 0.005 0.000 0.996 431 T CA 0.346 62.455 62.100 0.015 0.000 0.897 431 T CB -0.473 68.400 68.868 0.009 0.000 1.109 431 T HN 1.635 nan 8.240 nan 0.000 0.534 432 S N -0.583 115.118 115.700 0.002 0.000 2.636 432 S HA 0.463 4.933 4.470 -0.001 0.000 0.268 432 S C -0.177 174.398 174.600 -0.042 0.000 1.159 432 S CA -0.768 57.416 58.200 -0.026 0.000 0.815 432 S CB 1.197 64.368 63.200 -0.048 0.000 1.130 432 S HN -0.095 nan 8.310 nan 0.000 0.471 433 E N 0.173 120.294 120.200 -0.131 0.000 2.358 433 E HA 0.048 4.397 4.350 -0.001 0.000 0.195 433 E C 1.444 177.820 176.600 -0.372 0.000 1.010 433 E CA 0.815 57.085 56.400 -0.218 0.000 0.856 433 E CB 0.165 29.663 29.700 -0.337 0.000 0.795 433 E HN 0.481 nan 8.360 nan 0.000 0.504 434 V N 1.296 120.982 119.914 -0.380 0.000 3.621 434 V HA 0.013 4.132 4.120 -0.001 0.000 0.285 434 V C 0.015 176.039 176.094 -0.116 0.000 1.346 434 V CA -0.070 62.026 62.300 -0.340 0.000 1.104 434 V CB 0.154 31.783 31.823 -0.322 0.000 0.913 434 V HN -0.065 nan 8.190 nan 0.000 0.432 435 D N 1.499 121.888 120.400 -0.020 0.000 2.382 435 D HA 0.044 4.684 4.640 -0.001 0.000 0.259 435 D C 0.904 177.286 176.300 0.136 0.000 1.224 435 D CA 0.708 54.729 54.000 0.035 0.000 0.894 435 D CB 1.332 42.151 40.800 0.032 0.000 1.127 435 D HN 0.487 nan 8.370 nan 0.000 0.487 436 T N 0.738 115.353 114.554 0.101 0.000 3.275 436 T HA 0.147 4.497 4.350 -0.001 0.000 0.265 436 T C 1.349 176.152 174.700 0.173 0.000 0.978 436 T CA -0.674 61.552 62.100 0.209 0.000 0.923 436 T CB -0.165 68.738 68.868 0.059 0.000 1.126 436 T HN 0.490 nan 8.240 nan 0.000 0.538 437 R N -0.050 120.432 120.500 -0.030 0.000 2.237 437 R HA 0.020 4.359 4.340 -0.001 0.000 0.219 437 R C 0.477 176.526 176.300 -0.418 0.000 1.080 437 R CA 0.753 56.720 56.100 -0.222 0.000 0.995 437 R CB -0.724 29.342 30.300 -0.390 0.000 0.875 437 R HN 0.523 nan 8.270 nan 0.000 0.462 438 Y N 0.073 120.252 120.300 -0.201 0.000 2.625 438 Y HA 0.326 4.875 4.550 -0.001 0.000 0.285 438 Y C -0.400 174.668 175.900 -1.388 0.000 1.168 438 Y CA -0.939 56.568 58.100 -0.987 0.000 1.250 438 Y CB 0.317 38.457 38.460 -0.535 0.000 1.130 438 Y HN -0.110 nan 8.280 nan 0.000 0.526 439 F N -0.239 119.435 119.950 -0.460 0.000 2.546 439 F HA 0.248 4.775 4.527 -0.001 0.000 0.320 439 F C 0.130 176.017 175.800 0.145 0.000 1.076 439 F CA -1.705 56.241 58.000 -0.090 0.000 0.928 439 F CB 0.937 39.993 39.000 0.093 0.000 1.189 439 F HN -0.164 nan 8.300 nan 0.000 0.465 440 D N 1.904 122.627 120.400 0.538 0.000 2.424 440 D HA -0.022 4.617 4.640 -0.001 0.000 0.244 440 D C 0.613 177.091 176.300 0.297 0.000 1.134 440 D CA 0.280 54.551 54.000 0.452 0.000 0.881 440 D CB 1.045 42.058 40.800 0.354 0.000 1.191 440 D HN 0.517 nan 8.370 nan 0.000 0.445 441 D N 2.725 123.243 120.400 0.197 0.000 2.158 441 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 441 D C 1.534 177.862 176.300 0.047 0.000 0.995 441 D CA 0.779 54.851 54.000 0.120 0.000 0.846 441 D CB 0.011 40.861 40.800 0.083 0.000 0.941 441 D HN 0.682 nan 8.370 nan 0.000 0.456 442 E N -0.509 119.653 120.200 -0.064 0.000 2.136 442 E HA -0.234 4.116 4.350 -0.001 0.000 0.202 442 E C 1.744 178.202 176.600 -0.238 0.000 1.019 442 E CA 1.228 57.482 56.400 -0.244 0.000 0.819 442 E CB -0.115 29.282 29.700 -0.505 0.000 0.739 442 E HN 0.365 nan 8.360 nan 0.000 0.458 443 F N -0.419 119.605 119.950 0.123 0.000 2.274 443 F HA -0.029 4.497 4.527 -0.001 0.000 0.288 443 F C 2.890 178.740 175.800 0.084 0.000 1.069 443 F CA 0.980 59.045 58.000 0.109 0.000 1.343 443 F CB -0.423 38.666 39.000 0.148 0.000 1.089 443 F HN 0.065 nan 8.300 nan 0.000 0.517 444 T N -1.526 113.196 114.554 0.279 0.000 2.962 444 T HA -0.005 4.344 4.350 -0.001 0.000 0.270 444 T C 1.889 176.654 174.700 0.108 0.000 1.088 444 T CA 0.825 63.023 62.100 0.164 0.000 1.127 444 T CB -0.445 68.510 68.868 0.145 0.000 0.883 444 T HN 0.194 nan 8.240 nan 0.000 0.493 445 A N 1.108 123.987 122.820 0.098 0.000 2.066 445 A HA 0.119 4.439 4.320 -0.001 0.000 0.218 445 A C 1.415 179.036 177.584 0.062 0.000 1.157 445 A CA 0.170 52.246 52.037 0.066 0.000 0.670 445 A CB -0.433 18.595 19.000 0.048 0.000 0.804 445 A HN 0.681 nan 8.150 nan 0.000 0.453 446 Q N 0.928 120.776 119.800 0.081 0.000 2.332 446 Q HA 0.330 4.669 4.340 -0.001 0.000 0.263 446 Q C -0.408 175.629 176.000 0.062 0.000 0.979 446 Q CA -0.309 55.537 55.803 0.072 0.000 0.885 446 Q CB 0.722 29.519 28.738 0.098 0.000 1.218 446 Q HN 0.358 nan 8.270 nan 0.000 0.405 447 S N 2.045 117.772 115.700 0.046 0.000 2.580 447 S HA 0.259 4.729 4.470 -0.001 0.000 0.274 447 S C 0.364 174.984 174.600 0.033 0.000 1.329 447 S CA -0.714 57.509 58.200 0.039 0.000 1.036 447 S CB 0.233 63.450 63.200 0.030 0.000 0.919 447 S HN 0.498 nan 8.310 nan 0.000 0.515 448 I N 1.253 121.843 120.570 0.033 0.000 2.556 448 I HA 0.476 4.646 4.170 -0.001 0.000 0.284 448 I C 0.142 176.254 176.117 -0.008 0.000 1.114 448 I CA -0.182 61.127 61.300 0.014 0.000 1.418 448 I CB 0.212 38.228 38.000 0.027 0.000 1.394 448 I HN 0.533 nan 8.210 nan 0.000 0.552 449 T N 4.065 118.602 114.554 -0.028 0.000 2.971 449 T HA 0.622 4.971 4.350 -0.001 0.000 0.304 449 T C -0.263 174.403 174.700 -0.057 0.000 1.038 449 T CA -0.717 61.363 62.100 -0.033 0.000 1.007 449 T CB 1.400 70.257 68.868 -0.017 0.000 1.055 449 T HN 0.554 nan 8.240 nan 0.000 0.451 453 P HA 0.453 nan 4.420 nan 0.000 0.279 453 P C -0.403 176.912 177.300 0.025 0.000 1.282 453 P CA -0.156 62.963 63.100 0.032 0.000 0.788 453 P CB 0.619 32.367 31.700 0.079 0.000 1.139 467 R N 0.783 121.317 120.500 0.056 0.000 2.296 467 R HA 0.299 4.639 4.340 -0.001 0.000 0.323 467 R C 0.401 176.766 176.300 0.109 0.000 1.067 467 R CA 0.642 56.792 56.100 0.085 0.000 0.946 467 R CB 0.444 30.784 30.300 0.067 0.000 0.991 467 R HN 0.500 nan 8.270 nan 0.000 0.448 468 T N 3.213 117.858 114.554 0.152 0.000 3.293 468 T HA 0.104 4.453 4.350 -0.001 0.000 0.276 468 T C -0.634 174.223 174.700 0.261 0.000 1.003 468 T CA -0.449 61.756 62.100 0.175 0.000 0.916 468 T CB -0.595 68.371 68.868 0.162 0.000 1.134 468 T HN 0.634 nan 8.240 nan 0.000 0.530 469 H N 0.504 119.658 119.070 0.140 0.000 2.764 469 H HA 0.421 4.976 4.556 -0.001 0.000 0.341 469 H C -0.891 174.561 175.328 0.207 0.000 1.072 469 H CA 0.073 56.226 56.048 0.175 0.000 1.444 469 H CB 0.147 29.974 29.762 0.109 0.000 1.458 469 H HN 0.270 nan 8.280 nan 0.000 0.572 470 F N 6.822 126.461 119.950 -0.518 0.000 2.436 470 F HA 0.315 4.841 4.527 -0.001 0.000 0.340 470 F C -1.728 173.813 175.800 -0.431 0.000 1.113 470 F CA -2.181 55.612 58.000 -0.345 0.000 1.022 470 F CB 1.587 40.400 39.000 -0.311 0.000 1.128 470 F HN 0.576 nan 8.300 nan 0.000 0.466 471 P HA 0.067 nan 4.420 nan 0.000 0.274 471 P C -0.745 176.702 177.300 0.245 0.000 1.246 471 P CA -0.013 63.172 63.100 0.141 0.000 0.795 471 P CB 1.180 32.958 31.700 0.130 0.000 1.006 472 Q N -2.075 117.824 119.800 0.164 0.000 2.374 472 Q HA -0.186 4.153 4.340 -0.001 0.000 0.218 472 Q C -0.753 175.146 176.000 -0.168 0.000 0.691 472 Q CA 1.304 57.120 55.803 0.022 0.000 1.340 472 Q CB -2.783 25.938 28.738 -0.028 0.000 1.498 472 Q HN 0.484 nan 8.270 nan 0.000 0.739 473 F N -0.174 119.793 119.950 0.027 0.000 2.532 473 F HA 0.403 4.930 4.527 -0.001 0.000 0.313 473 F C 0.361 176.217 175.800 0.092 0.000 1.301 473 F CA -0.588 57.410 58.000 -0.005 0.000 1.154 473 F CB 0.977 39.900 39.000 -0.129 0.000 1.335 473 F HN -0.114 nan 8.300 nan 0.000 0.542 474 D N 0.305 120.841 120.400 0.226 0.000 3.118 474 D HA 0.033 4.672 4.640 -0.001 0.000 0.352 474 D C -1.183 175.244 176.300 0.211 0.000 1.498 474 D CA -0.089 54.048 54.000 0.228 0.000 0.759 474 D CB -0.059 40.875 40.800 0.224 0.000 1.251 474 D HN 0.196 nan 8.370 nan 0.000 0.504 475 Y N 0.460 120.810 120.300 0.082 0.000 2.361 475 Y HA 0.690 5.239 4.550 -0.000 0.000 0.332 475 Y C -0.811 175.184 175.900 0.158 0.000 1.101 475 Y CA -0.407 57.734 58.100 0.068 0.000 1.137 475 Y CB 1.490 39.940 38.460 -0.017 0.000 1.207 475 Y HN -0.102 nan 8.280 nan 0.000 0.463 476 S N 3.561 118.780 115.700 -0.802 0.000 2.548 476 S HA 0.555 5.024 4.470 -0.001 0.000 0.276 476 S C 0.267 174.260 174.600 -1.011 0.000 1.129 476 S CA -0.320 57.512 58.200 -0.613 0.000 0.931 476 S CB 1.693 64.853 63.200 -0.067 0.000 1.068 476 S HN 0.942 nan 8.310 nan 0.000 0.480 477 A N 1.916 124.294 122.820 -0.735 0.000 2.019 477 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 477 A C 1.886 179.356 177.584 -0.190 0.000 1.164 477 A CA 1.650 53.478 52.037 -0.349 0.000 0.644 477 A CB -0.566 18.338 19.000 -0.160 0.000 0.805 477 A HN 0.655 nan 8.150 nan 0.000 0.449 478 S N -0.499 115.094 115.700 -0.177 0.000 2.428 478 S HA 0.045 4.515 4.470 -0.001 0.000 0.230 478 S C 1.556 176.116 174.600 -0.066 0.000 1.014 478 S CA 1.179 59.329 58.200 -0.083 0.000 0.957 478 S CB -0.250 62.925 63.200 -0.041 0.000 0.784 478 S HN 0.607 nan 8.310 nan 0.000 0.499 479 I N -0.497 120.011 120.570 -0.104 0.000 3.526 479 I HA 0.187 4.356 4.170 -0.001 0.000 0.294 479 I C 0.851 176.955 176.117 -0.023 0.000 1.229 479 I CA 0.390 61.655 61.300 -0.058 0.000 1.408 479 I CB 0.301 38.267 38.000 -0.057 0.000 1.127 479 I HN 0.022 nan 8.210 nan 0.000 0.439 480 R N 0.000 120.487 120.500 -0.022 0.000 2.786 480 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 480 R CA 0.000 56.151 56.100 0.085 0.000 0.921 480 R CB 0.000 30.411 30.300 0.185 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535