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 2bhr_1_A DATA FIRST_RESID 178 DATA SEQUENCE IEDDIFRKKR LTIMDLHPGA GKTKRYLPAI VREAIKRGLR TLILAPTRVV DATA SEQUENCE AAEMEEALRG LPIRYQXXXX XXXXXXREIV DLMCHATFTM RLLSPIRVPN DATA SEQUENCE YNLIIMDEAH FTDPASIAAR GYISTRVEMG EAAGIFMTAT PPGSRDPFPQ DATA SEQUENCE SNAPIMDEER EIPERSWNSG HEWVTDFKGK TVWFVPSIKA GNDIAACLRK DATA SEQUENCE NGKKVIQLSR KTFDSEYIKT RTNDWDFVVT TDISEMGANF KAERVIDPRR DATA SEQUENCE CMKPVILTDG EERVILAGPM PVTHSSAAQR RGRVGRNPKN ENDQYIYMGE DATA SEQUENCE PLENDEDCAH WKEAKMLLDN INTPEGIIPS MFEPEREKVD AIDGEYRLRG DATA SEQUENCE EARKTFVDLM RRGDLPVWLA YRVAAEGINY ADRRWCFDGV KNNQILEENV DATA SEQUENCE EVEIWTKEGE RKKLKPRWLD ARIYSDPLAL KEFKEFAAGR K 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 178 I HA 0.000 nan 4.170 nan 0.000 0.288 178 I C 0.000 176.182 176.117 0.109 0.000 1.063 178 I CA 0.000 61.352 61.300 0.087 0.000 1.566 178 I CB 0.000 38.055 38.000 0.091 0.000 1.214 179 E N 3.445 123.711 120.200 0.109 0.000 3.310 179 E HA 0.279 4.630 4.350 0.002 0.000 0.428 179 E C -0.035 176.684 176.600 0.199 0.000 0.365 179 E CA -0.088 56.380 56.400 0.113 0.000 2.592 179 E CB 0.835 30.576 29.700 0.068 0.000 2.230 179 E HN 0.653 nan 8.360 nan 0.000 0.451 180 D N -1.248 119.253 120.400 0.168 0.000 2.563 180 D HA 0.051 4.692 4.640 0.002 0.000 0.256 180 D C -0.115 176.286 176.300 0.168 0.000 1.400 180 D CA 0.132 54.254 54.000 0.204 0.000 0.800 180 D CB 0.317 41.177 40.800 0.100 0.000 1.145 180 D HN 0.106 nan 8.370 nan 0.000 0.501 181 D N 0.263 120.731 120.400 0.114 0.000 2.379 181 D HA 0.040 4.681 4.640 0.002 0.000 0.218 181 D C 1.946 178.250 176.300 0.007 0.000 1.006 181 D CA -0.007 54.025 54.000 0.053 0.000 0.893 181 D CB 0.698 41.512 40.800 0.023 0.000 1.019 181 D HN 0.220 nan 8.370 nan 0.000 0.503 182 I N 0.619 121.155 120.570 -0.057 0.000 2.700 182 I HA -0.141 4.030 4.170 0.002 0.000 0.261 182 I C 1.521 177.392 176.117 -0.410 0.000 1.219 182 I CA 1.019 62.158 61.300 -0.268 0.000 1.463 182 I CB -0.870 36.881 38.000 -0.414 0.000 1.092 182 I HN -0.078 nan 8.210 nan 0.000 0.452 183 F N 0.100 120.046 119.950 -0.007 0.000 2.731 183 F HA 0.216 4.744 4.527 0.002 0.000 0.298 183 F C 1.375 177.169 175.800 -0.010 0.000 1.106 183 F CA -0.594 57.402 58.000 -0.007 0.000 1.329 183 F CB -0.061 38.938 39.000 -0.002 0.000 1.100 183 F HN -0.185 nan 8.300 nan 0.000 0.592 184 R N 2.812 123.391 120.500 0.132 0.000 2.484 184 R HA 0.053 4.394 4.340 0.002 0.000 0.293 184 R C 0.037 176.358 176.300 0.035 0.000 1.023 184 R CA 0.034 56.179 56.100 0.075 0.000 1.037 184 R CB -0.012 30.317 30.300 0.048 0.000 0.951 184 R HN 0.096 nan 8.270 nan 0.000 0.418 185 K N 3.142 123.562 120.400 0.034 0.000 2.285 185 K HA -0.113 4.209 4.320 0.002 0.000 0.255 185 K C 0.307 176.904 176.600 -0.005 0.000 1.000 185 K CA 0.683 56.977 56.287 0.013 0.000 0.887 185 K CB 0.208 32.718 32.500 0.017 0.000 0.997 185 K HN 0.672 nan 8.250 nan 0.000 0.510 186 K N 0.066 120.454 120.400 -0.019 0.000 3.446 186 K HA -0.222 4.099 4.320 0.002 0.000 0.312 186 K C -0.796 175.780 176.600 -0.040 0.000 1.329 186 K CA 0.957 57.229 56.287 -0.026 0.000 0.935 186 K CB -0.392 32.100 32.500 -0.013 0.000 1.281 186 K HN 0.504 nan 8.250 nan 0.000 0.457 187 R N 0.635 121.101 120.500 -0.056 0.000 2.562 187 R HA 0.573 4.914 4.340 0.002 0.000 0.298 187 R C -1.437 174.780 176.300 -0.139 0.000 0.961 187 R CA -0.724 55.327 56.100 -0.081 0.000 0.881 187 R CB 1.240 31.497 30.300 -0.072 0.000 1.159 187 R HN 0.150 nan 8.270 nan 0.000 0.450 188 L N 2.575 123.700 121.223 -0.163 0.000 2.377 188 L HA 0.502 4.844 4.340 0.002 0.000 0.270 188 L C -1.284 175.439 176.870 -0.245 0.000 0.991 188 L CA 0.079 54.750 54.840 -0.281 0.000 0.851 188 L CB 1.961 43.836 42.059 -0.307 0.000 1.218 188 L HN 0.616 nan 8.230 nan 0.000 0.420 189 T N 6.067 120.464 114.554 -0.263 0.000 2.749 189 T HA 0.503 4.854 4.350 0.002 0.000 0.287 189 T C 0.140 174.748 174.700 -0.154 0.000 0.970 189 T CA -0.298 61.698 62.100 -0.172 0.000 0.980 189 T CB 0.981 69.757 68.868 -0.152 0.000 0.924 189 T HN 0.316 nan 8.240 nan 0.000 0.456 190 I N 3.908 124.440 120.570 -0.063 0.000 2.282 190 I HA 0.217 4.388 4.170 0.002 0.000 0.290 190 I C 0.364 176.495 176.117 0.023 0.000 1.090 190 I CA -0.354 60.963 61.300 0.027 0.000 1.231 190 I CB 0.168 38.229 38.000 0.103 0.000 1.434 190 I HN 0.676 nan 8.210 nan 0.000 0.487 191 M N 5.020 124.628 119.600 0.014 0.000 2.618 191 M HA 0.030 4.511 4.480 0.002 0.000 0.322 191 M C -0.150 176.134 176.300 -0.027 0.000 1.471 191 M CA -0.125 55.162 55.300 -0.023 0.000 1.450 191 M CB -0.191 32.382 32.600 -0.045 0.000 1.444 191 M HN 0.359 nan 8.290 nan 0.000 0.471 192 D N 5.084 125.472 120.400 -0.020 0.000 2.347 192 D HA 0.420 5.061 4.640 0.002 0.000 0.235 192 D C -1.616 174.657 176.300 -0.045 0.000 1.149 192 D CA -0.223 53.767 54.000 -0.016 0.000 0.850 192 D CB 0.477 41.283 40.800 0.010 0.000 1.061 192 D HN 0.357 nan 8.370 nan 0.000 0.487 193 L N 4.286 125.466 121.223 -0.072 0.000 2.385 193 L HA 0.330 4.671 4.340 0.002 0.000 0.273 193 L C 0.367 177.211 176.870 -0.044 0.000 0.990 193 L CA -1.190 53.605 54.840 -0.075 0.000 0.821 193 L CB 1.529 43.445 42.059 -0.238 0.000 1.279 193 L HN 0.462 nan 8.230 nan 0.000 0.412 194 H N 0.706 119.733 119.070 -0.071 0.000 2.836 194 H HA 0.241 4.798 4.556 0.002 0.000 0.368 194 H C -2.588 172.706 175.328 -0.057 0.000 1.164 194 H CA -2.070 53.942 56.048 -0.059 0.000 1.425 194 H CB -0.196 29.542 29.762 -0.040 0.000 1.414 194 H HN 0.320 nan 8.280 nan 0.000 0.614 195 P HA 0.048 nan 4.420 nan 0.000 0.264 195 P C 0.985 178.084 177.300 -0.334 0.000 1.183 195 P CA 2.095 65.071 63.100 -0.206 0.000 0.763 195 P CB 0.284 31.929 31.700 -0.093 0.000 0.807 196 G N 2.753 111.403 108.800 -0.249 0.000 2.199 196 G HA2 -0.325 3.636 3.960 0.002 0.000 0.254 196 G HA3 -0.325 3.636 3.960 0.002 0.000 0.254 196 G C 1.085 175.842 174.900 -0.238 0.000 0.982 196 G CA 0.264 45.250 45.100 -0.190 0.000 0.632 196 G HN 0.696 nan 8.290 nan 0.000 0.529 197 A N 0.511 123.066 122.820 -0.441 0.000 2.259 197 A HA 0.483 4.804 4.320 0.002 0.000 0.212 197 A C 2.469 180.027 177.584 -0.044 0.000 1.178 197 A CA 1.868 53.756 52.037 -0.248 0.000 0.734 197 A CB -0.758 18.068 19.000 -0.290 0.000 0.774 197 A HN 2.538 nan 8.150 nan 0.000 0.481 198 G N 0.275 109.046 108.800 -0.047 0.000 2.326 198 G HA2 -0.321 3.640 3.960 0.002 0.000 0.286 198 G HA3 -0.321 3.640 3.960 0.002 0.000 0.286 198 G C 0.651 175.604 174.900 0.089 0.000 1.096 198 G CA 0.665 45.789 45.100 0.040 0.000 1.003 198 G HN 0.916 nan 8.290 nan 0.000 0.503 199 K N -1.477 118.917 120.400 -0.011 0.000 2.097 199 K HA -0.055 4.266 4.320 0.002 0.000 0.205 199 K C 2.053 178.701 176.600 0.080 0.000 1.050 199 K CA 1.817 58.093 56.287 -0.019 0.000 0.938 199 K CB -0.255 32.189 32.500 -0.093 0.000 0.718 199 K HN 0.297 nan 8.250 nan 0.000 0.442 200 T N 1.134 115.720 114.554 0.054 0.000 2.837 200 T HA 0.048 4.399 4.350 0.002 0.000 0.248 200 T C 1.649 176.393 174.700 0.073 0.000 1.033 200 T CA 0.591 62.727 62.100 0.060 0.000 1.150 200 T CB 0.050 68.938 68.868 0.034 0.000 0.865 200 T HN 0.125 nan 8.240 nan 0.000 0.425 201 K N 1.063 121.502 120.400 0.064 0.000 2.211 201 K HA 0.045 4.366 4.320 0.002 0.000 0.203 201 K C 2.210 178.854 176.600 0.073 0.000 1.050 201 K CA 0.965 57.288 56.287 0.061 0.000 0.945 201 K CB 0.064 32.593 32.500 0.048 0.000 0.732 201 K HN 0.324 nan 8.250 nan 0.000 0.451 202 R N -1.175 119.390 120.500 0.108 0.000 2.191 202 R HA 0.044 4.385 4.340 0.002 0.000 0.187 202 R C 1.933 178.297 176.300 0.107 0.000 1.078 202 R CA 0.070 56.231 56.100 0.101 0.000 1.139 202 R CB -0.172 30.198 30.300 0.117 0.000 1.120 202 R HN -0.085 nan 8.270 nan 0.000 0.536 203 Y N 1.514 121.830 120.300 0.027 0.000 2.181 203 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 203 Y C 2.197 178.121 175.900 0.040 0.000 1.146 203 Y CA 1.608 59.728 58.100 0.032 0.000 1.164 203 Y CB -0.310 38.164 38.460 0.023 0.000 0.982 203 Y HN 0.136 nan 8.280 nan 0.000 0.515 204 L N 0.748 122.090 121.223 0.197 0.000 1.971 204 L HA -0.169 4.172 4.340 0.002 0.000 0.215 204 L C -0.763 176.169 176.870 0.103 0.000 1.072 204 L CA 2.256 57.174 54.840 0.130 0.000 0.758 204 L CB -1.753 40.367 42.059 0.101 0.000 0.889 204 L HN 0.023 nan 8.230 nan 0.000 0.433 205 P HA -0.160 nan 4.420 nan 0.000 0.216 205 P C 1.531 178.864 177.300 0.055 0.000 1.150 205 P CA 2.021 65.159 63.100 0.064 0.000 0.837 205 P CB -0.221 31.509 31.700 0.051 0.000 0.786 206 A N -0.581 122.263 122.820 0.039 0.000 1.865 206 A HA -0.205 4.116 4.320 0.002 0.000 0.217 206 A C 2.225 179.863 177.584 0.091 0.000 1.191 206 A CA 1.660 53.709 52.037 0.021 0.000 0.623 206 A CB -1.648 17.316 19.000 -0.060 0.000 0.826 206 A HN 0.097 nan 8.150 nan 0.000 0.444 207 I N -0.484 120.171 120.570 0.143 0.000 2.179 207 I HA -0.208 3.963 4.170 0.002 0.000 0.242 207 I C 2.340 178.616 176.117 0.264 0.000 1.088 207 I CA 1.204 62.669 61.300 0.274 0.000 1.357 207 I CB -0.354 37.758 38.000 0.187 0.000 1.051 207 I HN 0.150 nan 8.210 nan 0.000 0.409 208 V N 0.923 120.930 119.914 0.154 0.000 2.490 208 V HA -0.288 3.833 4.120 0.002 0.000 0.250 208 V C 2.606 178.739 176.094 0.065 0.000 1.061 208 V CA 1.918 64.283 62.300 0.109 0.000 1.064 208 V CB -0.858 31.009 31.823 0.074 0.000 0.670 208 V HN 0.427 nan 8.190 nan 0.000 0.461 209 R N -0.135 120.396 120.500 0.051 0.000 2.066 209 R HA -0.154 4.187 4.340 0.002 0.000 0.232 209 R C 2.354 178.630 176.300 -0.039 0.000 1.131 209 R CA 1.464 57.571 56.100 0.010 0.000 0.955 209 R CB -0.167 30.140 30.300 0.012 0.000 0.851 209 R HN 0.389 nan 8.270 nan 0.000 0.432 210 E N 0.418 120.585 120.200 -0.055 0.000 2.106 210 E HA -0.123 4.228 4.350 0.002 0.000 0.192 210 E C 1.796 178.165 176.600 -0.385 0.000 0.984 210 E CA 1.178 57.430 56.400 -0.247 0.000 0.806 210 E CB -0.142 29.363 29.700 -0.326 0.000 0.750 210 E HN 0.460 nan 8.360 nan 0.000 0.458 211 A N 1.210 123.913 122.820 -0.195 0.000 1.865 211 A HA -0.184 4.137 4.320 0.002 0.000 0.217 211 A C 2.354 179.884 177.584 -0.090 0.000 1.191 211 A CA 1.446 53.420 52.037 -0.104 0.000 0.623 211 A CB -0.762 18.308 19.000 0.117 0.000 0.826 211 A HN 0.222 nan 8.150 nan 0.000 0.444 212 I N -0.589 119.951 120.570 -0.051 0.000 2.208 212 I HA -0.287 3.884 4.170 0.002 0.000 0.245 212 I C 2.353 178.433 176.117 -0.062 0.000 1.097 212 I CA 1.738 63.015 61.300 -0.039 0.000 1.363 212 I CB -0.324 37.664 38.000 -0.020 0.000 1.051 212 I HN 0.281 nan 8.210 nan 0.000 0.413 213 K N 0.494 120.840 120.400 -0.090 0.000 2.360 213 K HA -0.119 4.202 4.320 0.002 0.000 0.201 213 K C 1.868 178.406 176.600 -0.104 0.000 1.046 213 K CA 0.997 57.229 56.287 -0.092 0.000 0.940 213 K CB -0.038 32.398 32.500 -0.107 0.000 0.748 213 K HN 0.365 nan 8.250 nan 0.000 0.465 214 R N -1.101 119.319 120.500 -0.132 0.000 2.334 214 R HA 0.094 4.435 4.340 0.002 0.000 0.212 214 R C 1.044 177.306 176.300 -0.064 0.000 0.897 214 R CA 0.595 56.625 56.100 -0.117 0.000 1.056 214 R CB 0.831 31.023 30.300 -0.180 0.000 1.046 214 R HN 0.306 nan 8.270 nan 0.000 0.513 215 G N 1.665 110.436 108.800 -0.048 0.000 2.179 215 G HA2 -0.273 3.689 3.960 0.002 0.000 0.260 215 G HA3 -0.273 3.689 3.960 0.002 0.000 0.260 215 G C 0.220 175.117 174.900 -0.006 0.000 0.977 215 G CA -0.181 44.905 45.100 -0.023 0.000 0.641 215 G HN 0.156 nan 8.290 nan 0.000 0.533 216 L N 0.315 121.537 121.223 -0.001 0.000 2.525 216 L HA 0.262 4.604 4.340 0.002 0.000 0.278 216 L C 1.242 178.146 176.870 0.057 0.000 1.218 216 L CA -0.355 54.508 54.840 0.039 0.000 0.878 216 L CB 0.358 42.458 42.059 0.069 0.000 1.127 216 L HN 0.176 nan 8.230 nan 0.000 0.492 217 R N 2.212 122.756 120.500 0.073 0.000 2.242 217 R HA 0.240 4.581 4.340 0.002 0.000 0.334 217 R C -0.845 175.583 176.300 0.213 0.000 1.071 217 R CA 0.052 56.210 56.100 0.098 0.000 0.922 217 R CB 0.437 30.754 30.300 0.029 0.000 1.023 217 R HN 0.577 nan 8.270 nan 0.000 0.458 218 T N 5.302 119.976 114.554 0.201 0.000 2.856 218 T HA 0.468 4.819 4.350 0.002 0.000 0.283 218 T C -1.166 173.577 174.700 0.071 0.000 1.008 218 T CA -0.649 61.541 62.100 0.149 0.000 0.997 218 T CB 1.350 70.265 68.868 0.080 0.000 0.992 218 T HN 0.415 nan 8.240 nan 0.000 0.454 219 L N 3.497 124.600 121.223 -0.201 0.000 2.346 219 L HA 0.732 5.073 4.340 0.002 0.000 0.276 219 L C -1.484 175.196 176.870 -0.317 0.000 1.006 219 L CA -0.651 53.892 54.840 -0.495 0.000 0.817 219 L CB 1.068 42.345 42.059 -1.304 0.000 1.272 219 L HN 0.660 nan 8.230 nan 0.000 0.421 220 I N 6.037 126.463 120.570 -0.239 0.000 2.418 220 I HA 0.371 4.542 4.170 0.002 0.000 0.287 220 I C -0.935 175.107 176.117 -0.126 0.000 1.008 220 I CA -0.481 60.736 61.300 -0.137 0.000 1.104 220 I CB 1.586 39.551 38.000 -0.059 0.000 1.264 220 I HN 0.462 nan 8.210 nan 0.000 0.438 221 L N 6.197 127.364 121.223 -0.095 0.000 2.296 221 L HA 0.747 5.088 4.340 0.002 0.000 0.286 221 L C 0.195 177.147 176.870 0.137 0.000 1.023 221 L CA -0.445 54.402 54.840 0.011 0.000 0.812 221 L CB 1.607 43.645 42.059 -0.034 0.000 1.223 221 L HN 0.636 nan 8.230 nan 0.000 0.421 222 A N 5.445 128.318 122.820 0.088 0.000 2.311 222 A HA 0.753 5.074 4.320 0.002 0.000 0.334 222 A C -1.916 175.438 177.584 -0.383 0.000 1.139 222 A CA -1.503 50.513 52.037 -0.036 0.000 0.830 222 A CB 1.060 20.044 19.000 -0.026 0.000 1.234 222 A HN 0.549 nan 8.150 nan 0.000 0.483 223 P HA -0.026 nan 4.420 nan 0.000 0.216 223 P C 0.639 177.701 177.300 -0.398 0.000 1.153 223 P CA 1.904 64.547 63.100 -0.762 0.000 0.844 223 P CB -0.019 31.360 31.700 -0.536 0.000 0.787 224 T N -4.589 109.827 114.554 -0.230 0.000 2.887 224 T HA 0.448 4.799 4.350 0.002 0.000 0.292 224 T C 1.067 175.757 174.700 -0.017 0.000 1.087 224 T CA -0.906 61.144 62.100 -0.084 0.000 1.009 224 T CB 2.088 70.948 68.868 -0.012 0.000 1.203 224 T HN -0.163 nan 8.240 nan 0.000 0.518 225 R N 0.059 120.578 120.500 0.032 0.000 2.115 225 R HA 0.014 4.355 4.340 0.002 0.000 0.230 225 R C 2.212 178.536 176.300 0.039 0.000 1.111 225 R CA 0.942 57.065 56.100 0.038 0.000 0.976 225 R CB -0.841 29.485 30.300 0.044 0.000 0.870 225 R HN 0.471 nan 8.270 nan 0.000 0.445 226 V N 0.737 120.687 119.914 0.060 0.000 2.214 226 V HA -0.260 3.861 4.120 0.002 0.000 0.245 226 V C 2.305 178.421 176.094 0.037 0.000 1.047 226 V CA 1.984 64.314 62.300 0.049 0.000 0.998 226 V CB -0.381 31.466 31.823 0.039 0.000 0.633 226 V HN 0.124 nan 8.190 nan 0.000 0.446 227 V N 0.281 120.212 119.914 0.027 0.000 2.660 227 V HA -0.288 3.833 4.120 0.002 0.000 0.257 227 V C 2.482 178.586 176.094 0.015 0.000 1.088 227 V CA 1.873 64.176 62.300 0.005 0.000 1.106 227 V CB -1.413 30.386 31.823 -0.040 0.000 0.686 227 V HN 0.575 nan 8.190 nan 0.000 0.481 228 A N 0.314 123.148 122.820 0.023 0.000 1.832 228 A HA 0.011 4.333 4.320 0.002 0.000 0.214 228 A C 2.505 180.111 177.584 0.036 0.000 1.204 228 A CA 1.737 53.807 52.037 0.055 0.000 0.606 228 A CB -1.064 17.977 19.000 0.068 0.000 0.849 228 A HN 0.557 nan 8.150 nan 0.000 0.445 229 A N 0.002 122.822 122.820 -0.000 0.000 1.927 229 A HA -0.272 4.049 4.320 0.002 0.000 0.220 229 A C 1.897 179.436 177.584 -0.076 0.000 1.185 229 A CA 2.051 54.050 52.037 -0.065 0.000 0.639 229 A CB -0.712 18.263 19.000 -0.042 0.000 0.820 229 A HN 0.693 nan 8.150 nan 0.000 0.451 230 E N -0.900 119.286 120.200 -0.024 0.000 2.028 230 E HA -0.165 4.186 4.350 0.002 0.000 0.191 230 E C 2.109 178.703 176.600 -0.009 0.000 0.988 230 E CA 1.314 57.706 56.400 -0.014 0.000 0.799 230 E CB -0.305 29.404 29.700 0.015 0.000 0.755 230 E HN 0.651 nan 8.360 nan 0.000 0.447 231 M N 0.805 120.418 119.600 0.021 0.000 2.195 231 M HA -0.251 4.230 4.480 0.002 0.000 0.260 231 M C 2.352 178.696 176.300 0.073 0.000 1.066 231 M CA 1.439 56.777 55.300 0.063 0.000 1.089 231 M CB -0.220 32.442 32.600 0.104 0.000 1.377 231 M HN 0.145 nan 8.290 nan 0.000 0.411 232 E N 0.517 120.695 120.200 -0.036 0.000 2.005 232 E HA -0.226 4.125 4.350 0.002 0.000 0.198 232 E C 1.755 178.263 176.600 -0.153 0.000 1.010 232 E CA 1.485 57.709 56.400 -0.295 0.000 0.825 232 E CB 0.061 29.210 29.700 -0.919 0.000 0.769 232 E HN 0.353 nan 8.360 nan 0.000 0.456 233 E N 0.161 120.275 120.200 -0.144 0.000 2.160 233 E HA -0.188 4.163 4.350 0.002 0.000 0.195 233 E C 1.878 178.467 176.600 -0.018 0.000 0.991 233 E CA 1.038 57.393 56.400 -0.074 0.000 0.810 233 E CB -0.320 29.341 29.700 -0.064 0.000 0.742 233 E HN 0.420 nan 8.360 nan 0.000 0.466 234 A N 0.500 123.320 122.820 -0.001 0.000 2.172 234 A HA -0.019 4.302 4.320 0.002 0.000 0.216 234 A C 1.661 179.275 177.584 0.049 0.000 1.154 234 A CA 0.492 52.545 52.037 0.026 0.000 0.701 234 A CB -0.127 18.893 19.000 0.032 0.000 0.789 234 A HN 0.142 nan 8.150 nan 0.000 0.465 235 L N 0.403 121.669 121.223 0.071 0.000 3.100 235 L HA 0.203 4.544 4.340 0.002 0.000 0.259 235 L C 0.635 177.563 176.870 0.096 0.000 1.316 235 L CA -0.515 54.385 54.840 0.099 0.000 0.992 235 L CB 0.075 42.229 42.059 0.157 0.000 1.390 235 L HN 0.352 nan 8.230 nan 0.000 0.550 236 R N 0.552 121.086 120.500 0.058 0.000 2.522 236 R HA 0.223 4.564 4.340 0.002 0.000 0.284 236 R C 1.080 177.409 176.300 0.048 0.000 1.032 236 R CA 1.384 57.512 56.100 0.046 0.000 1.049 236 R CB 0.540 30.856 30.300 0.025 0.000 0.956 236 R HN 0.505 nan 8.270 nan 0.000 0.422 237 G N 3.777 112.607 108.800 0.050 0.000 2.454 237 G HA2 -0.287 3.674 3.960 0.002 0.000 0.225 237 G HA3 -0.287 3.674 3.960 0.002 0.000 0.225 237 G C 0.177 175.103 174.900 0.044 0.000 1.138 237 G CA 0.158 45.283 45.100 0.040 0.000 0.667 237 G HN 0.528 nan 8.290 nan 0.000 0.512 238 L N 3.318 124.573 121.223 0.054 0.000 2.410 238 L HA 0.357 4.698 4.340 0.002 0.000 0.273 238 L C -1.533 175.370 176.870 0.056 0.000 1.152 238 L CA -1.565 53.303 54.840 0.047 0.000 0.855 238 L CB 0.302 42.392 42.059 0.051 0.000 1.129 238 L HN 0.110 nan 8.230 nan 0.000 0.463 239 P HA 0.210 nan 4.420 nan 0.000 0.267 239 P C -0.714 176.584 177.300 -0.004 0.000 1.328 239 P CA 0.460 63.576 63.100 0.027 0.000 0.990 239 P CB 0.137 31.845 31.700 0.014 0.000 1.168 240 I N 4.125 124.689 120.570 -0.009 0.000 2.647 240 I HA 0.443 4.614 4.170 0.002 0.000 0.295 240 I C 0.451 176.399 176.117 -0.282 0.000 1.078 240 I CA -1.281 59.892 61.300 -0.212 0.000 1.048 240 I CB 2.769 40.532 38.000 -0.396 0.000 1.239 240 I HN 0.173 nan 8.210 nan 0.000 0.421 241 R N 4.411 124.695 120.500 -0.360 0.000 2.360 241 R HA 0.616 4.958 4.340 0.002 0.000 0.318 241 R C -1.749 174.374 176.300 -0.294 0.000 0.950 241 R CA -0.743 55.258 56.100 -0.165 0.000 0.837 241 R CB 0.700 30.975 30.300 -0.041 0.000 1.165 241 R HN 0.359 nan 8.270 nan 0.000 0.458 242 Y N 1.509 121.828 120.300 0.032 0.000 2.374 242 Y HA 0.444 4.995 4.550 0.002 0.000 0.322 242 Y C 0.514 176.433 175.900 0.032 0.000 1.275 242 Y CA -0.605 57.512 58.100 0.029 0.000 1.307 242 Y CB 1.381 39.854 38.460 0.022 0.000 1.282 242 Y HN 0.582 nan 8.280 nan 0.000 0.509 255 E N 0.050 120.250 120.200 0.001 0.000 2.231 255 E HA 0.459 4.810 4.350 0.002 0.000 0.277 255 E C 0.007 176.604 176.600 -0.006 0.000 0.999 255 E CA -0.617 55.781 56.400 -0.004 0.000 0.827 255 E CB 2.100 31.795 29.700 -0.009 0.000 1.101 255 E HN 0.186 nan 8.360 nan 0.000 0.393 256 I N 2.490 123.058 120.570 -0.004 0.000 3.251 256 I HA -0.044 4.127 4.170 0.002 0.000 0.277 256 I C -0.005 176.127 176.117 0.025 0.000 1.268 256 I CA 0.462 61.765 61.300 0.006 0.000 1.449 256 I CB 0.745 38.748 38.000 0.004 0.000 1.083 256 I HN 0.267 nan 8.210 nan 0.000 0.464 257 V N 0.621 120.536 119.914 0.002 0.000 2.531 257 V HA 0.522 4.643 4.120 0.002 0.000 0.301 257 V C -1.305 174.750 176.094 -0.066 0.000 1.034 257 V CA -0.666 61.633 62.300 -0.002 0.000 0.865 257 V CB 1.562 33.371 31.823 -0.024 0.000 0.995 257 V HN 0.009 nan 8.190 nan 0.000 0.424 258 D N 4.963 125.355 120.400 -0.014 0.000 2.268 258 D HA 0.652 5.293 4.640 0.002 0.000 0.249 258 D C -0.656 175.538 176.300 -0.178 0.000 1.008 258 D CA -0.002 53.951 54.000 -0.077 0.000 0.939 258 D CB 2.425 43.279 40.800 0.089 0.000 1.170 258 D HN 0.732 nan 8.370 nan 0.000 0.468 259 L N 1.555 122.648 121.223 -0.217 0.000 2.505 259 L HA 0.542 4.883 4.340 0.002 0.000 0.266 259 L C -1.250 175.610 176.870 -0.016 0.000 0.954 259 L CA -0.341 54.412 54.840 -0.144 0.000 0.852 259 L CB 1.023 42.969 42.059 -0.189 0.000 1.282 259 L HN 0.572 nan 8.230 nan 0.000 0.403 260 M N 3.819 123.419 119.600 0.001 0.000 3.331 260 M HA 0.624 5.105 4.480 0.002 0.000 0.281 260 M C -1.330 175.004 176.300 0.057 0.000 1.338 260 M CA -0.861 54.470 55.300 0.052 0.000 0.827 260 M CB 1.780 34.417 32.600 0.063 0.000 1.674 260 M HN 0.594 nan 8.290 nan 0.000 0.477 261 C N -0.190 119.154 119.300 0.073 0.000 2.391 261 C HA 0.624 5.085 4.460 0.002 0.000 0.339 261 C C 1.464 176.552 174.990 0.163 0.000 1.205 261 C CA -0.293 58.765 59.018 0.067 0.000 1.937 261 C CB 0.345 28.081 27.740 -0.006 0.000 2.341 261 C HN 0.983 nan 8.230 nan 0.000 0.516 262 H N 2.665 121.755 119.070 0.033 0.000 2.277 262 H HA -0.267 4.290 4.556 0.002 0.000 0.281 262 H C 2.332 177.672 175.328 0.020 0.000 1.125 262 H CA 3.131 59.200 56.048 0.035 0.000 1.165 262 H CB -1.401 28.356 29.762 -0.009 0.000 1.364 262 H HN 0.945 nan 8.280 nan 0.000 0.489 263 A N 0.262 123.151 122.820 0.113 0.000 1.869 263 A HA -0.284 4.037 4.320 0.002 0.000 0.218 263 A C 2.679 180.265 177.584 0.003 0.000 1.203 263 A CA 3.233 55.271 52.037 0.003 0.000 0.638 263 A CB -1.318 17.668 19.000 -0.024 0.000 0.831 263 A HN 0.594 nan 8.150 nan 0.000 0.450 264 T N -0.700 113.880 114.554 0.042 0.000 2.684 264 T HA -0.182 4.169 4.350 0.002 0.000 0.267 264 T C 1.626 176.368 174.700 0.069 0.000 1.036 264 T CA 1.665 63.791 62.100 0.043 0.000 1.148 264 T CB -0.491 68.418 68.868 0.068 0.000 0.863 264 T HN 0.441 nan 8.240 nan 0.000 0.436 265 F N 2.876 122.801 119.950 -0.041 0.000 2.043 265 F HA -0.227 4.301 4.527 0.002 0.000 0.297 265 F C 2.704 178.433 175.800 -0.118 0.000 1.121 265 F CA 2.101 60.058 58.000 -0.072 0.000 1.199 265 F CB -1.312 37.642 39.000 -0.077 0.000 0.968 265 F HN 0.288 nan 8.300 nan 0.000 0.478 266 T N -1.672 112.689 114.554 -0.321 0.000 2.833 266 T HA -0.255 4.096 4.350 0.002 0.000 0.269 266 T C 1.866 176.363 174.700 -0.338 0.000 1.054 266 T CA 1.522 63.352 62.100 -0.451 0.000 1.135 266 T CB -0.587 68.135 68.868 -0.245 0.000 0.869 266 T HN 0.278 nan 8.240 nan 0.000 0.466 267 M N 2.391 121.858 119.600 -0.222 0.000 2.175 267 M HA 0.103 4.585 4.480 0.002 0.000 0.264 267 M C 2.233 178.419 176.300 -0.189 0.000 1.063 267 M CA 1.147 56.332 55.300 -0.192 0.000 1.119 267 M CB -0.491 32.027 32.600 -0.138 0.000 1.377 267 M HN 0.483 nan 8.290 nan 0.000 0.415 268 R N -0.871 119.522 120.500 -0.180 0.000 2.310 268 R HA 0.082 4.423 4.340 0.002 0.000 0.202 268 R C 1.282 177.450 176.300 -0.220 0.000 0.933 268 R CA 0.501 56.514 56.100 -0.146 0.000 1.054 268 R CB -0.585 29.681 30.300 -0.057 0.000 0.985 268 R HN 0.368 nan 8.270 nan 0.000 0.489 269 L N -0.087 120.913 121.223 -0.371 0.000 2.375 269 L HA 0.058 4.399 4.340 0.002 0.000 0.215 269 L C 1.459 178.171 176.870 -0.264 0.000 1.108 269 L CA 0.059 54.627 54.840 -0.454 0.000 0.830 269 L CB 0.052 41.641 42.059 -0.783 0.000 0.959 269 L HN 0.188 nan 8.230 nan 0.000 0.457 270 L N -0.640 120.454 121.223 -0.214 0.000 2.270 270 L HA 0.048 4.390 4.340 0.002 0.000 0.210 270 L C 1.746 178.561 176.870 -0.092 0.000 1.104 270 L CA 0.690 55.452 54.840 -0.129 0.000 0.804 270 L CB -0.445 41.525 42.059 -0.148 0.000 0.937 270 L HN 0.237 nan 8.230 nan 0.000 0.450 271 S N 0.364 116.001 115.700 -0.106 0.000 2.580 271 S HA 0.088 4.559 4.470 0.002 0.000 0.266 271 S C -1.098 173.471 174.600 -0.052 0.000 1.354 271 S CA -0.488 57.668 58.200 -0.074 0.000 1.008 271 S CB 0.142 63.299 63.200 -0.072 0.000 0.898 271 S HN 0.170 nan 8.310 nan 0.000 0.555 272 P HA 0.123 nan 4.420 nan 0.000 0.222 272 P C 0.052 177.342 177.300 -0.017 0.000 1.153 272 P CA 0.419 63.506 63.100 -0.021 0.000 0.798 272 P CB -0.205 31.486 31.700 -0.016 0.000 0.796 273 I N 1.951 122.508 120.570 -0.020 0.000 2.529 273 I HA 0.082 4.253 4.170 0.002 0.000 0.284 273 I C 1.445 177.555 176.117 -0.011 0.000 1.082 273 I CA -0.630 60.662 61.300 -0.012 0.000 1.406 273 I CB 0.298 38.292 38.000 -0.010 0.000 1.405 273 I HN -0.039 nan 8.210 nan 0.000 0.548 274 R N 5.994 126.493 120.500 -0.001 0.000 2.738 274 R HA 0.507 4.848 4.340 0.002 0.000 0.268 274 R C -0.589 175.723 176.300 0.020 0.000 1.062 274 R CA -0.732 55.374 56.100 0.010 0.000 1.158 274 R CB 0.269 30.577 30.300 0.014 0.000 1.046 274 R HN 0.460 nan 8.270 nan 0.000 0.493 275 V N -1.805 118.140 119.914 0.052 0.000 2.732 275 V HA 0.514 4.635 4.120 0.002 0.000 0.310 275 V C -2.327 173.778 176.094 0.018 0.000 1.053 275 V CA -3.056 59.308 62.300 0.107 0.000 0.957 275 V CB 1.084 33.071 31.823 0.272 0.000 1.018 275 V HN 0.723 nan 8.190 nan 0.000 0.452 276 P HA 0.057 nan 4.420 nan 0.000 0.267 276 P C -0.381 176.688 177.300 -0.384 0.000 1.195 276 P CA 0.278 63.103 63.100 -0.459 0.000 0.773 276 P CB 0.143 31.285 31.700 -0.931 0.000 0.837 277 N N 1.710 120.282 118.700 -0.213 0.000 3.303 277 N HA 0.037 4.778 4.740 0.002 0.000 0.304 277 N C -0.791 174.704 175.510 -0.026 0.000 1.302 277 N CA -0.184 52.840 53.050 -0.044 0.000 1.213 277 N CB -1.170 37.311 38.487 -0.010 0.000 1.481 277 N HN 0.256 nan 8.380 nan 0.000 0.546 278 Y N 0.204 120.550 120.300 0.075 0.000 2.904 278 Y HA -0.117 4.434 4.550 0.002 0.000 0.336 278 Y C 1.781 177.704 175.900 0.037 0.000 1.263 278 Y CA 0.319 58.447 58.100 0.047 0.000 1.547 278 Y CB 0.370 38.854 38.460 0.040 0.000 1.272 278 Y HN 0.378 nan 8.280 nan 0.000 0.596 279 N N 1.407 120.216 118.700 0.182 0.000 2.409 279 N HA 0.028 4.770 4.740 0.002 0.000 0.174 279 N C -0.449 175.126 175.510 0.108 0.000 1.037 279 N CA 0.498 53.616 53.050 0.114 0.000 0.898 279 N CB 0.389 38.930 38.487 0.090 0.000 1.010 279 N HN 0.437 nan 8.380 nan 0.000 0.445 280 L N 0.639 121.938 121.223 0.126 0.000 2.422 280 L HA 0.571 4.912 4.340 0.002 0.000 0.264 280 L C -1.649 175.231 176.870 0.016 0.000 0.984 280 L CA -0.563 54.323 54.840 0.077 0.000 0.819 280 L CB 2.192 44.333 42.059 0.136 0.000 1.330 280 L HN -0.130 nan 8.230 nan 0.000 0.410 281 I N 5.462 126.005 120.570 -0.045 0.000 2.512 281 I HA 0.379 4.550 4.170 0.002 0.000 0.287 281 I C -1.254 174.816 176.117 -0.079 0.000 1.069 281 I CA -0.441 60.785 61.300 -0.122 0.000 1.056 281 I CB 1.957 39.871 38.000 -0.142 0.000 1.229 281 I HN 0.424 nan 8.210 nan 0.000 0.429 282 I N 6.507 127.027 120.570 -0.083 0.000 2.330 282 I HA 0.364 4.535 4.170 0.002 0.000 0.289 282 I C -0.030 176.075 176.117 -0.020 0.000 1.001 282 I CA -0.266 61.020 61.300 -0.023 0.000 1.193 282 I CB 1.494 39.490 38.000 -0.007 0.000 1.345 282 I HN 0.547 nan 8.210 nan 0.000 0.461 283 M N 6.014 125.642 119.600 0.046 0.000 2.047 283 M HA 0.407 4.888 4.480 0.002 0.000 0.342 283 M C -0.815 175.503 176.300 0.031 0.000 1.058 283 M CA -0.534 54.754 55.300 -0.020 0.000 0.991 283 M CB 0.556 33.045 32.600 -0.186 0.000 1.474 283 M HN 0.540 nan 8.290 nan 0.000 0.419 284 D N 3.859 124.306 120.400 0.079 0.000 2.345 284 D HA 0.064 4.705 4.640 0.002 0.000 0.247 284 D C -0.441 175.920 176.300 0.102 0.000 1.108 284 D CA 1.027 55.074 54.000 0.080 0.000 0.894 284 D CB 0.676 41.512 40.800 0.060 0.000 1.203 284 D HN 0.808 nan 8.370 nan 0.000 0.430 285 E N 1.455 121.708 120.200 0.088 0.000 2.222 285 E HA -0.246 4.106 4.350 0.002 0.000 0.189 285 E C -0.427 176.195 176.600 0.036 0.000 1.415 285 E CA 0.433 56.905 56.400 0.121 0.000 0.689 285 E CB -0.968 28.759 29.700 0.045 0.000 1.107 285 E HN 0.496 nan 8.360 nan 0.000 0.350 286 A N 1.763 124.591 122.820 0.013 0.000 2.324 286 A HA -0.070 4.252 4.320 0.002 0.000 0.240 286 A C 1.094 178.650 177.584 -0.046 0.000 1.347 286 A CA 0.650 52.577 52.037 -0.183 0.000 1.036 286 A CB -0.377 18.363 19.000 -0.435 0.000 0.917 286 A HN 0.631 nan 8.150 nan 0.000 0.519 287 H N -3.445 115.653 119.070 0.046 0.000 2.827 287 H HA 0.162 4.719 4.556 0.002 0.000 0.269 287 H C -0.007 175.419 175.328 0.163 0.000 1.031 287 H CA -0.663 55.441 56.048 0.092 0.000 1.202 287 H CB -0.366 29.438 29.762 0.069 0.000 1.511 287 H HN 0.268 nan 8.280 nan 0.000 0.517 288 F N 5.170 124.799 119.950 -0.535 0.000 2.546 288 F HA 0.004 4.533 4.527 0.002 0.000 0.388 288 F C 0.812 176.494 175.800 -0.196 0.000 1.051 288 F CA 0.366 58.154 58.000 -0.353 0.000 1.130 288 F CB 0.525 39.380 39.000 -0.242 0.000 1.044 288 F HN 0.130 nan 8.300 nan 0.000 0.553 289 T N 1.010 115.612 114.554 0.080 0.000 3.219 289 T HA 0.054 4.405 4.350 0.002 0.000 0.249 289 T C 0.206 174.616 174.700 -0.483 0.000 1.099 289 T CA -0.427 61.556 62.100 -0.195 0.000 0.988 289 T CB -0.499 68.313 68.868 -0.093 0.000 0.999 289 T HN 0.282 nan 8.240 nan 0.000 0.550 290 D N 2.606 122.530 120.400 -0.793 0.000 2.382 290 D HA 0.204 4.845 4.640 0.002 0.000 0.240 290 D C -1.390 174.424 176.300 -0.809 0.000 1.146 290 D CA -2.001 51.369 54.000 -1.050 0.000 0.897 290 D CB 1.001 40.983 40.800 -1.364 0.000 1.197 290 D HN -0.044 nan 8.370 nan 0.000 0.432 291 P HA -0.261 nan 4.420 nan 0.000 0.217 291 P C 0.803 177.904 177.300 -0.331 0.000 1.158 291 P CA 2.161 64.996 63.100 -0.441 0.000 0.887 291 P CB 0.156 31.649 31.700 -0.345 0.000 0.792 292 A N -1.107 121.508 122.820 -0.342 0.000 1.930 292 A HA -0.148 4.173 4.320 0.002 0.000 0.217 292 A C 2.297 179.750 177.584 -0.218 0.000 1.175 292 A CA 2.068 53.962 52.037 -0.238 0.000 0.627 292 A CB -1.402 17.479 19.000 -0.198 0.000 0.815 292 A HN 0.152 nan 8.150 nan 0.000 0.443 293 S N 0.209 115.725 115.700 -0.306 0.000 2.355 293 S HA -0.103 4.368 4.470 0.002 0.000 0.222 293 S C 1.792 176.236 174.600 -0.260 0.000 1.031 293 S CA 1.485 59.510 58.200 -0.292 0.000 0.993 293 S CB -0.522 62.521 63.200 -0.261 0.000 0.859 293 S HN 0.571 nan 8.310 nan 0.000 0.453 294 I N 1.933 122.364 120.570 -0.232 0.000 2.286 294 I HA -0.197 3.974 4.170 0.002 0.000 0.248 294 I C 2.749 178.843 176.117 -0.038 0.000 1.115 294 I CA 1.117 62.354 61.300 -0.104 0.000 1.392 294 I CB -0.631 37.300 38.000 -0.115 0.000 1.065 294 I HN 0.266 nan 8.210 nan 0.000 0.418 295 A N 1.037 123.812 122.820 -0.074 0.000 1.873 295 A HA -0.106 4.215 4.320 0.002 0.000 0.215 295 A C 2.607 180.204 177.584 0.023 0.000 1.186 295 A CA 1.770 53.794 52.037 -0.022 0.000 0.616 295 A CB -0.833 18.125 19.000 -0.071 0.000 0.823 295 A HN 0.411 nan 8.150 nan 0.000 0.442 296 A N -0.387 122.421 122.820 -0.020 0.000 1.883 296 A HA -0.213 4.108 4.320 0.002 0.000 0.217 296 A C 2.256 179.897 177.584 0.095 0.000 1.186 296 A CA 1.839 53.933 52.037 0.095 0.000 0.624 296 A CB -0.571 18.451 19.000 0.036 0.000 0.822 296 A HN 0.519 nan 8.150 nan 0.000 0.444 297 R N -0.997 119.442 120.500 -0.101 0.000 2.103 297 R HA -0.162 4.179 4.340 0.002 0.000 0.242 297 R C 2.266 178.614 176.300 0.079 0.000 1.142 297 R CA 1.498 57.490 56.100 -0.180 0.000 0.960 297 R CB -0.593 29.507 30.300 -0.333 0.000 0.858 297 R HN 0.544 nan 8.270 nan 0.000 0.439 298 G N -0.925 107.958 108.800 0.138 0.000 2.403 298 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 298 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 298 G C 1.173 176.177 174.900 0.173 0.000 1.154 298 G CA 0.497 45.710 45.100 0.188 0.000 0.784 298 G HN 0.403 nan 8.290 nan 0.000 0.538 299 Y N 1.368 121.721 120.300 0.089 0.000 2.133 299 Y HA -0.044 4.507 4.550 0.002 0.000 0.287 299 Y C 2.571 178.550 175.900 0.131 0.000 1.134 299 Y CA 1.363 59.524 58.100 0.101 0.000 1.133 299 Y CB -0.223 38.296 38.460 0.099 0.000 0.987 299 Y HN 0.167 nan 8.280 nan 0.000 0.502 300 I N -0.734 119.936 120.570 0.166 0.000 2.163 300 I HA -0.348 3.823 4.170 0.002 0.000 0.243 300 I C 2.809 178.904 176.117 -0.037 0.000 1.085 300 I CA 1.689 63.030 61.300 0.068 0.000 1.347 300 I CB -0.858 37.278 38.000 0.225 0.000 1.044 300 I HN 0.253 nan 8.210 nan 0.000 0.408 301 S N 0.376 116.092 115.700 0.026 0.000 2.365 301 S HA -0.247 4.224 4.470 0.002 0.000 0.225 301 S C 2.098 176.687 174.600 -0.018 0.000 1.039 301 S CA 2.519 60.720 58.200 0.002 0.000 1.033 301 S CB -0.473 62.816 63.200 0.149 0.000 0.887 301 S HN 0.478 nan 8.310 nan 0.000 0.447 302 T N 2.738 117.267 114.554 -0.042 0.000 2.708 302 T HA -0.027 4.324 4.350 0.002 0.000 0.266 302 T C 2.045 176.667 174.700 -0.129 0.000 1.037 302 T CA 1.129 63.185 62.100 -0.074 0.000 1.146 302 T CB -0.280 68.534 68.868 -0.090 0.000 0.865 302 T HN 0.309 nan 8.240 nan 0.000 0.435 303 R N 1.281 121.641 120.500 -0.233 0.000 2.091 303 R HA -0.071 4.270 4.340 0.002 0.000 0.238 303 R C 2.761 179.003 176.300 -0.096 0.000 1.136 303 R CA 1.370 57.355 56.100 -0.192 0.000 0.959 303 R CB -1.701 28.462 30.300 -0.228 0.000 0.856 303 R HN 0.560 nan 8.270 nan 0.000 0.437 304 V N -0.766 119.093 119.914 -0.091 0.000 2.548 304 V HA -0.101 4.020 4.120 0.002 0.000 0.249 304 V C 1.865 177.930 176.094 -0.048 0.000 1.055 304 V CA 1.412 63.670 62.300 -0.071 0.000 1.065 304 V CB -0.364 31.397 31.823 -0.103 0.000 0.681 304 V HN 0.178 nan 8.190 nan 0.000 0.462 305 E N 0.517 120.693 120.200 -0.041 0.000 2.072 305 E HA -0.120 4.231 4.350 0.002 0.000 0.191 305 E C 2.193 178.782 176.600 -0.019 0.000 0.985 305 E CA 1.798 58.186 56.400 -0.020 0.000 0.801 305 E CB -0.307 29.390 29.700 -0.004 0.000 0.750 305 E HN 0.607 nan 8.360 nan 0.000 0.452 306 M N -0.441 119.143 119.600 -0.028 0.000 2.632 306 M HA 0.007 4.488 4.480 0.002 0.000 0.256 306 M C 1.333 177.624 176.300 -0.015 0.000 1.080 306 M CA 1.020 56.308 55.300 -0.020 0.000 1.084 306 M CB 0.081 32.665 32.600 -0.027 0.000 1.439 306 M HN 0.314 nan 8.290 nan 0.000 0.509 307 G N 0.298 109.087 108.800 -0.019 0.000 2.148 307 G HA2 -0.232 3.729 3.960 0.002 0.000 0.254 307 G HA3 -0.232 3.729 3.960 0.002 0.000 0.254 307 G C 0.692 175.588 174.900 -0.006 0.000 0.981 307 G CA 0.383 45.476 45.100 -0.012 0.000 0.670 307 G HN 0.440 nan 8.290 nan 0.000 0.528 308 E N -0.294 119.900 120.200 -0.009 0.000 2.285 308 E HA 0.415 4.766 4.350 0.002 0.000 0.194 308 E C 1.420 178.030 176.600 0.017 0.000 0.997 308 E CA 1.298 57.702 56.400 0.006 0.000 0.845 308 E CB 0.303 30.007 29.700 0.007 0.000 0.782 308 E HN 1.233 nan 8.360 nan 0.000 0.491 309 A N -0.229 122.593 122.820 0.003 0.000 2.568 309 A HA 0.766 5.088 4.320 0.002 0.000 0.291 309 A C -1.475 176.100 177.584 -0.015 0.000 1.159 309 A CA -0.111 51.935 52.037 0.014 0.000 0.679 309 A CB 1.366 20.388 19.000 0.037 0.000 1.285 309 A HN 0.007 nan 8.150 nan 0.000 0.428 310 A N -0.314 122.498 122.820 -0.013 0.000 2.330 310 A HA 0.805 5.126 4.320 0.002 0.000 0.313 310 A C 0.123 177.653 177.584 -0.090 0.000 1.124 310 A CA 0.090 52.094 52.037 -0.055 0.000 0.774 310 A CB 1.008 19.991 19.000 -0.029 0.000 1.198 310 A HN 2.107 nan 8.150 nan 0.000 0.465 311 G N 0.419 109.120 108.800 -0.165 0.000 2.511 311 G HA2 0.687 4.648 3.960 0.002 0.000 0.318 311 G HA3 0.687 4.648 3.960 0.002 0.000 0.318 311 G C -1.014 173.716 174.900 -0.283 0.000 1.210 311 G CA -0.666 44.313 45.100 -0.202 0.000 0.969 311 G HN 0.701 nan 8.290 nan 0.000 0.484 312 I N 0.229 120.679 120.570 -0.200 0.000 2.548 312 I HA 0.300 4.471 4.170 0.002 0.000 0.287 312 I C -1.175 175.004 176.117 0.103 0.000 1.103 312 I CA -0.392 60.815 61.300 -0.155 0.000 1.049 312 I CB 2.347 40.278 38.000 -0.115 0.000 1.232 312 I HN 0.329 nan 8.210 nan 0.000 0.429 313 F N 6.223 126.111 119.950 -0.104 0.000 2.388 313 F HA 0.539 5.067 4.527 0.002 0.000 0.358 313 F C 0.149 175.925 175.800 -0.041 0.000 1.122 313 F CA -0.909 57.041 58.000 -0.084 0.000 1.056 313 F CB 1.454 40.394 39.000 -0.100 0.000 1.155 313 F HN 0.195 nan 8.300 nan 0.000 0.461 314 M N 3.626 123.317 119.600 0.151 0.000 2.180 314 M HA 0.439 4.920 4.480 0.002 0.000 0.350 314 M C -0.285 176.065 176.300 0.084 0.000 1.125 314 M CA -0.204 55.139 55.300 0.070 0.000 1.031 314 M CB 2.034 34.651 32.600 0.029 0.000 1.623 314 M HN 0.516 nan 8.290 nan 0.000 0.451 315 T N 0.777 115.369 114.554 0.064 0.000 2.977 315 T HA 0.515 4.866 4.350 0.002 0.000 0.345 315 T C 0.105 174.803 174.700 -0.003 0.000 1.562 315 T CA -0.127 62.024 62.100 0.085 0.000 1.090 315 T CB 1.402 70.380 68.868 0.184 0.000 1.383 315 T HN 0.704 nan 8.240 nan 0.000 0.484 316 A N 2.049 124.824 122.820 -0.075 0.000 2.067 316 A HA 0.273 4.594 4.320 0.002 0.000 0.217 316 A C 1.198 178.722 177.584 -0.100 0.000 1.156 316 A CA 1.440 53.415 52.037 -0.103 0.000 0.683 316 A CB -0.338 18.573 19.000 -0.147 0.000 0.808 316 A HN 1.184 nan 8.150 nan 0.000 0.455 317 T N -1.486 112.990 114.554 -0.130 0.000 3.241 317 T HA 0.550 4.902 4.350 0.002 0.000 0.387 317 T C -3.005 171.712 174.700 0.028 0.000 1.451 317 T CA -2.008 60.042 62.100 -0.082 0.000 1.363 317 T CB 1.205 69.975 68.868 -0.164 0.000 1.074 317 T HN -0.058 nan 8.240 nan 0.000 0.598 318 P HA 0.261 nan 4.420 nan 0.000 0.272 318 P C -2.556 174.818 177.300 0.124 0.000 1.254 318 P CA -1.167 62.007 63.100 0.125 0.000 0.795 318 P CB -0.461 31.300 31.700 0.102 0.000 1.022 319 P HA 0.100 nan 4.420 nan 0.000 0.264 319 P C 0.741 178.069 177.300 0.047 0.000 1.193 319 P CA 1.311 64.476 63.100 0.109 0.000 0.763 319 P CB -0.092 31.658 31.700 0.083 0.000 0.810 320 G N 1.676 110.494 108.800 0.031 0.000 2.159 320 G HA2 -0.219 3.742 3.960 0.002 0.000 0.227 320 G HA3 -0.219 3.742 3.960 0.002 0.000 0.227 320 G C 0.257 175.153 174.900 -0.005 0.000 0.986 320 G CA -0.268 44.833 45.100 0.001 0.000 0.651 320 G HN 0.541 nan 8.290 nan 0.000 0.523 321 S N 0.173 115.879 115.700 0.009 0.000 2.533 321 S HA 0.469 4.940 4.470 0.002 0.000 0.282 321 S C 0.923 175.505 174.600 -0.031 0.000 1.304 321 S CA 0.342 58.536 58.200 -0.011 0.000 1.063 321 S CB 0.802 63.997 63.200 -0.009 0.000 0.881 321 S HN 0.570 nan 8.310 nan 0.000 0.493 322 R N 0.979 121.430 120.500 -0.082 0.000 2.698 322 R HA 0.352 4.693 4.340 0.002 0.000 0.422 322 R C -1.190 174.997 176.300 -0.189 0.000 1.073 322 R CA -0.419 55.558 56.100 -0.204 0.000 1.054 322 R CB 0.061 30.197 30.300 -0.273 0.000 1.373 322 R HN 0.355 nan 8.270 nan 0.000 0.593 323 D N 1.038 121.390 120.400 -0.081 0.000 2.440 323 D HA 0.235 4.877 4.640 0.002 0.000 0.252 323 D C -1.723 174.532 176.300 -0.074 0.000 1.180 323 D CA -2.350 51.629 54.000 -0.035 0.000 0.894 323 D CB 1.735 42.529 40.800 -0.010 0.000 1.111 323 D HN -0.063 nan 8.370 nan 0.000 0.544 324 P HA 0.025 nan 4.420 nan 0.000 0.234 324 P C -0.212 176.598 177.300 -0.816 0.000 1.167 324 P CA 0.251 63.058 63.100 -0.489 0.000 0.763 324 P CB -0.075 31.256 31.700 -0.614 0.000 0.835 325 F N 0.929 120.809 119.950 -0.116 0.000 2.531 325 F HA 0.437 4.965 4.527 0.002 0.000 0.333 325 F C -2.223 173.523 175.800 -0.090 0.000 1.292 325 F CA -2.563 55.361 58.000 -0.126 0.000 1.184 325 F CB 0.385 39.332 39.000 -0.088 0.000 1.426 325 F HN -0.169 nan 8.300 nan 0.000 0.559 326 P HA 0.107 nan 4.420 nan 0.000 0.273 326 P C -0.576 176.743 177.300 0.032 0.000 1.250 326 P CA -0.604 62.501 63.100 0.008 0.000 0.793 326 P CB 0.539 32.225 31.700 -0.024 0.000 1.011 327 Q N -0.114 119.699 119.800 0.021 0.000 2.394 327 Q HA 0.449 4.790 4.340 0.002 0.000 0.248 327 Q C -0.344 175.721 176.000 0.109 0.000 0.992 327 Q CA -0.457 55.347 55.803 0.002 0.000 0.888 327 Q CB 0.390 29.052 28.738 -0.127 0.000 1.257 327 Q HN 0.483 nan 8.270 nan 0.000 0.462 328 S N 0.693 116.456 115.700 0.105 0.000 2.806 328 S HA 0.326 4.797 4.470 0.002 0.000 0.315 328 S C 0.016 174.721 174.600 0.176 0.000 1.127 328 S CA -0.789 57.514 58.200 0.171 0.000 0.918 328 S CB 1.103 64.359 63.200 0.093 0.000 1.240 328 S HN 0.791 nan 8.310 nan 0.000 0.552 329 N N -0.067 118.728 118.700 0.158 0.000 2.373 329 N HA 0.408 5.149 4.740 0.002 0.000 0.181 329 N C 0.004 175.566 175.510 0.087 0.000 1.082 329 N CA 0.344 53.477 53.050 0.138 0.000 0.885 329 N CB 0.419 38.977 38.487 0.117 0.000 0.977 329 N HN 0.739 nan 8.380 nan 0.000 0.462 330 A N 1.042 123.909 122.820 0.078 0.000 2.587 330 A HA 0.470 4.791 4.320 0.002 0.000 0.293 330 A C -2.729 174.893 177.584 0.063 0.000 1.087 330 A CA -1.373 50.702 52.037 0.064 0.000 0.692 330 A CB 1.140 20.179 19.000 0.065 0.000 1.291 330 A HN -0.175 nan 8.150 nan 0.000 0.407 331 P HA 0.313 nan 4.420 nan 0.000 0.266 331 P C -0.898 176.445 177.300 0.072 0.000 1.195 331 P CA 0.623 63.756 63.100 0.055 0.000 0.768 331 P CB 0.426 32.153 31.700 0.045 0.000 0.838 332 I N 3.316 123.934 120.570 0.080 0.000 2.447 332 I HA 0.315 4.486 4.170 0.002 0.000 0.287 332 I C 0.651 176.839 176.117 0.119 0.000 1.023 332 I CA -0.861 60.504 61.300 0.108 0.000 1.083 332 I CB 2.060 40.129 38.000 0.115 0.000 1.245 332 I HN 0.228 nan 8.210 nan 0.000 0.434 333 M N 6.315 125.988 119.600 0.122 0.000 2.264 333 M HA 0.234 4.715 4.480 0.002 0.000 0.340 333 M C -1.059 175.337 176.300 0.161 0.000 1.420 333 M CA 0.034 55.397 55.300 0.106 0.000 1.254 333 M CB -0.258 32.387 32.600 0.076 0.000 1.575 333 M HN 0.483 nan 8.290 nan 0.000 0.452 334 D N 4.385 124.904 120.400 0.197 0.000 2.352 334 D HA 0.131 4.772 4.640 0.002 0.000 0.245 334 D C -0.506 175.941 176.300 0.244 0.000 1.224 334 D CA 0.207 54.419 54.000 0.353 0.000 0.879 334 D CB 0.604 41.645 40.800 0.401 0.000 1.057 334 D HN 0.551 nan 8.370 nan 0.000 0.491 335 E N 2.425 122.714 120.200 0.148 0.000 2.218 335 E HA 0.152 4.504 4.350 0.002 0.000 0.263 335 E C -0.968 175.376 176.600 -0.427 0.000 0.879 335 E CA -0.758 55.581 56.400 -0.102 0.000 0.762 335 E CB 1.191 30.791 29.700 -0.166 0.000 1.166 335 E HN 0.315 nan 8.360 nan 0.000 0.415 336 E N 3.368 123.169 120.200 -0.665 0.000 2.366 336 E HA 0.296 4.647 4.350 0.002 0.000 0.266 336 E C -0.464 175.764 176.600 -0.620 0.000 1.051 336 E CA -0.144 55.636 56.400 -1.032 0.000 0.884 336 E CB 0.984 30.166 29.700 -0.863 0.000 1.006 336 E HN 0.466 nan 8.360 nan 0.000 0.417 337 R N 1.503 121.657 120.500 -0.577 0.000 2.728 337 R HA 0.109 4.450 4.340 0.002 0.000 0.274 337 R C -1.696 174.407 176.300 -0.327 0.000 1.030 337 R CA -0.623 55.176 56.100 -0.501 0.000 0.876 337 R CB 1.055 30.867 30.300 -0.814 0.000 1.259 337 R HN 0.466 nan 8.270 nan 0.000 0.468 338 E N 2.555 122.632 120.200 -0.204 0.000 1.996 338 E HA 0.217 4.568 4.350 0.002 0.000 0.280 338 E C -0.684 175.947 176.600 0.052 0.000 1.092 338 E CA -0.265 56.119 56.400 -0.027 0.000 0.862 338 E CB 0.364 30.111 29.700 0.080 0.000 1.066 338 E HN 0.377 nan 8.360 nan 0.000 0.396 339 I N 7.747 128.327 120.570 0.018 0.000 2.337 339 I HA 0.184 4.355 4.170 0.002 0.000 0.291 339 I C -1.794 174.340 176.117 0.028 0.000 1.046 339 I CA -2.224 59.102 61.300 0.044 0.000 1.324 339 I CB 0.761 38.779 38.000 0.029 0.000 1.409 339 I HN 0.392 nan 8.210 nan 0.000 0.494 340 P HA -0.027 nan 4.420 nan 0.000 0.260 340 P C -0.027 177.418 177.300 0.242 0.000 1.185 340 P CA 0.207 63.299 63.100 -0.015 0.000 0.763 340 P CB 0.979 32.558 31.700 -0.201 0.000 0.776 341 E N 3.041 123.356 120.200 0.191 0.000 2.122 341 E HA -0.051 4.301 4.350 0.002 0.000 0.190 341 E C 1.684 178.360 176.600 0.126 0.000 0.977 341 E CA 0.890 57.394 56.400 0.172 0.000 0.820 341 E CB 0.231 30.007 29.700 0.127 0.000 0.770 341 E HN 0.482 nan 8.360 nan 0.000 0.462 342 R N 0.590 121.170 120.500 0.133 0.000 1.799 342 R HA 0.102 4.443 4.340 0.002 0.000 0.150 342 R C -0.014 176.336 176.300 0.084 0.000 1.953 342 R CA 0.886 57.033 56.100 0.078 0.000 1.598 342 R CB 0.361 30.703 30.300 0.070 0.000 1.119 342 R HN 0.058 nan 8.270 nan 0.000 0.479 343 S N -0.133 115.627 115.700 0.101 0.000 2.446 343 S HA 0.184 4.655 4.470 0.002 0.000 0.230 343 S C -1.068 173.535 174.600 0.006 0.000 1.051 343 S CA -1.001 57.186 58.200 -0.022 0.000 1.113 343 S CB -0.644 62.406 63.200 -0.250 0.000 1.184 343 S HN 0.506 nan 8.310 nan 0.000 0.435 344 W N 4.339 125.667 121.300 0.047 0.000 2.480 344 W HA 0.183 4.844 4.660 0.002 0.000 0.337 344 W C 0.810 177.365 176.519 0.059 0.000 1.201 344 W CA 0.338 57.751 57.345 0.113 0.000 1.309 344 W CB 0.118 29.729 29.460 0.252 0.000 1.168 344 W HN 0.685 nan 8.180 nan 0.000 0.566 345 N N 1.007 119.785 118.700 0.130 0.000 2.415 345 N HA -0.099 4.643 4.740 0.002 0.000 0.176 345 N C 0.960 176.501 175.510 0.051 0.000 1.042 345 N CA 0.952 54.010 53.050 0.014 0.000 0.902 345 N CB 0.614 39.121 38.487 0.034 0.000 0.986 345 N HN 0.615 nan 8.380 nan 0.000 0.447 346 S N -1.704 114.098 115.700 0.169 0.000 2.389 346 S HA 0.275 4.746 4.470 0.002 0.000 0.261 346 S C -0.317 174.406 174.600 0.206 0.000 0.992 346 S CA 0.105 58.398 58.200 0.155 0.000 1.497 346 S CB -0.059 63.191 63.200 0.085 0.000 1.217 346 S HN 0.550 nan 8.310 nan 0.000 0.633 347 G N 0.973 109.925 108.800 0.254 0.000 2.417 347 G HA2 0.562 4.523 3.960 0.002 0.000 0.282 347 G HA3 0.562 4.523 3.960 0.002 0.000 0.282 347 G C -1.274 173.571 174.900 -0.093 0.000 1.388 347 G CA -0.238 44.927 45.100 0.109 0.000 1.276 347 G HN 0.286 nan 8.290 nan 0.000 0.602 348 H N 2.099 121.151 119.070 -0.031 0.000 3.383 348 H HA 0.069 4.627 4.556 0.002 0.000 0.204 348 H C 0.687 175.827 175.328 -0.312 0.000 1.262 348 H CA -0.355 55.551 56.048 -0.236 0.000 1.350 348 H CB 0.833 30.165 29.762 -0.717 0.000 2.400 348 H HN 0.588 nan 8.280 nan 0.000 0.547 349 E N 0.583 120.804 120.200 0.034 0.000 2.187 349 E HA -0.181 4.170 4.350 0.002 0.000 0.199 349 E C 2.103 178.728 176.600 0.040 0.000 1.004 349 E CA 1.837 58.269 56.400 0.053 0.000 0.813 349 E CB -0.104 29.659 29.700 0.105 0.000 0.736 349 E HN 0.672 nan 8.360 nan 0.000 0.468 350 W N 0.113 121.424 121.300 0.018 0.000 2.350 350 W HA -0.136 4.525 4.660 0.002 0.000 0.289 350 W C 1.786 178.326 176.519 0.035 0.000 1.215 350 W CA 0.988 58.345 57.345 0.019 0.000 1.236 350 W CB -1.254 28.186 29.460 -0.034 0.000 1.130 350 W HN 0.060 nan 8.180 nan 0.000 0.541 351 V N 3.020 122.339 119.914 -0.991 0.000 2.379 351 V HA -0.214 3.907 4.120 0.002 0.000 0.245 351 V C 2.597 178.662 176.094 -0.049 0.000 1.044 351 V CA 3.330 65.111 62.300 -0.865 0.000 1.036 351 V CB -0.641 30.331 31.823 -1.418 0.000 0.664 351 V HN 0.345 nan 8.190 nan 0.000 0.453 352 T N -3.790 110.775 114.554 0.019 0.000 3.067 352 T HA 0.006 4.357 4.350 0.002 0.000 0.257 352 T C 1.253 176.090 174.700 0.228 0.000 1.105 352 T CA 0.859 63.097 62.100 0.231 0.000 1.104 352 T CB -0.243 68.761 68.868 0.227 0.000 0.925 352 T HN 0.453 nan 8.240 nan 0.000 0.498 353 D N 0.471 120.978 120.400 0.180 0.000 2.348 353 D HA 0.204 4.846 4.640 0.002 0.000 0.211 353 D C 0.210 176.623 176.300 0.188 0.000 0.998 353 D CA -0.370 53.728 54.000 0.163 0.000 0.873 353 D CB -0.439 40.446 40.800 0.141 0.000 0.925 353 D HN 0.376 nan 8.370 nan 0.000 0.524 354 F N 2.825 122.819 119.950 0.074 0.000 2.623 354 F HA -0.115 4.414 4.527 0.002 0.000 0.386 354 F C 1.784 177.582 175.800 -0.003 0.000 1.068 354 F CA -0.432 57.590 58.000 0.037 0.000 1.265 354 F CB 0.669 39.672 39.000 0.005 0.000 1.026 354 F HN -0.125 nan 8.300 nan 0.000 0.568 355 K N 3.667 123.605 120.400 -0.770 0.000 2.000 355 K HA -0.026 4.295 4.320 0.002 0.000 0.218 355 K C 1.246 177.493 176.600 -0.589 0.000 1.053 355 K CA 1.445 57.357 56.287 -0.624 0.000 0.946 355 K CB -0.874 31.255 32.500 -0.618 0.000 0.723 355 K HN 0.652 nan 8.250 nan 0.000 0.446 356 G N 0.612 108.864 108.800 -0.912 0.000 3.099 356 G HA2 0.287 4.248 3.960 0.002 0.000 0.151 356 G HA3 0.287 4.248 3.960 0.002 0.000 0.151 356 G C -1.070 173.717 174.900 -0.189 0.000 1.265 356 G CA -0.864 43.979 45.100 -0.427 0.000 0.981 356 G HN 0.060 nan 8.290 nan 0.000 0.601 357 K N 1.018 121.308 120.400 -0.184 0.000 2.368 357 K HA 0.367 4.689 4.320 0.002 0.000 0.282 357 K C -0.674 175.921 176.600 -0.008 0.000 1.035 357 K CA 0.344 56.476 56.287 -0.259 0.000 0.973 357 K CB 1.030 33.190 32.500 -0.567 0.000 0.957 357 K HN 0.300 nan 8.250 nan 0.000 0.474 358 T N 1.246 115.726 114.554 -0.124 0.000 2.863 358 T HA 0.324 4.675 4.350 0.002 0.000 0.285 358 T C -0.525 174.266 174.700 0.152 0.000 1.009 358 T CA -0.663 61.380 62.100 -0.095 0.000 0.989 358 T CB 1.889 70.468 68.868 -0.481 0.000 1.004 358 T HN 0.175 nan 8.240 nan 0.000 0.455 359 V N 3.176 123.177 119.914 0.145 0.000 2.378 359 V HA 0.392 4.514 4.120 0.002 0.000 0.288 359 V C -1.109 175.113 176.094 0.214 0.000 1.016 359 V CA -0.880 61.446 62.300 0.044 0.000 0.840 359 V CB 1.409 33.168 31.823 -0.107 0.000 0.994 359 V HN 0.801 nan 8.190 nan 0.000 0.431 360 W N 6.917 128.228 121.300 0.018 0.000 2.296 360 W HA 0.539 5.200 4.660 0.002 0.000 0.316 360 W C -1.125 175.396 176.519 0.004 0.000 1.022 360 W CA -2.005 55.407 57.345 0.112 0.000 1.324 360 W CB 1.273 30.831 29.460 0.164 0.000 1.227 360 W HN 0.416 nan 8.180 nan 0.000 0.409 361 F N 5.226 125.449 119.950 0.456 0.000 2.444 361 F HA 0.236 4.764 4.527 0.002 0.000 0.360 361 F C 0.484 176.490 175.800 0.343 0.000 1.106 361 F CA 0.025 58.205 58.000 0.300 0.000 1.170 361 F CB 0.661 39.786 39.000 0.209 0.000 1.113 361 F HN -0.100 nan 8.300 nan 0.000 0.521 362 V N 7.124 127.211 119.914 0.288 0.000 2.667 362 V HA 0.388 4.509 4.120 0.002 0.000 0.308 362 V C -1.413 174.765 176.094 0.141 0.000 1.048 362 V CA -2.084 60.319 62.300 0.171 0.000 0.928 362 V CB 2.251 34.045 31.823 -0.048 0.000 1.004 362 V HN 0.522 nan 8.190 nan 0.000 0.444 363 P HA -0.042 nan 4.420 nan 0.000 0.222 363 P C 0.191 177.524 177.300 0.054 0.000 1.147 363 P CA 1.150 64.305 63.100 0.091 0.000 0.790 363 P CB 0.306 32.053 31.700 0.080 0.000 0.780 364 S N -2.622 113.097 115.700 0.031 0.000 2.615 364 S HA 0.357 4.828 4.470 0.002 0.000 0.269 364 S C 0.718 175.313 174.600 -0.008 0.000 1.161 364 S CA -0.845 57.362 58.200 0.012 0.000 0.817 364 S CB 0.244 63.448 63.200 0.006 0.000 1.131 364 S HN -0.160 nan 8.310 nan 0.000 0.467 365 I N 0.696 121.261 120.570 -0.009 0.000 2.394 365 I HA -0.081 4.090 4.170 0.002 0.000 0.251 365 I C 2.571 178.670 176.117 -0.029 0.000 1.136 365 I CA 1.434 62.723 61.300 -0.019 0.000 1.425 365 I CB -0.426 37.570 38.000 -0.006 0.000 1.079 365 I HN 0.761 nan 8.210 nan 0.000 0.425 366 K N 2.032 122.420 120.400 -0.020 0.000 2.009 366 K HA -0.151 4.170 4.320 0.002 0.000 0.210 366 K C 2.116 178.691 176.600 -0.041 0.000 1.049 366 K CA 2.037 58.311 56.287 -0.022 0.000 0.929 366 K CB -0.523 31.973 32.500 -0.007 0.000 0.714 366 K HN 0.223 nan 8.250 nan 0.000 0.440 367 A N 0.163 122.959 122.820 -0.039 0.000 1.908 367 A HA -0.048 4.274 4.320 0.002 0.000 0.218 367 A C 2.456 179.966 177.584 -0.123 0.000 1.181 367 A CA 2.075 54.076 52.037 -0.060 0.000 0.627 367 A CB -1.554 17.428 19.000 -0.029 0.000 0.818 367 A HN 0.528 nan 8.150 nan 0.000 0.445 368 G N 0.236 108.966 108.800 -0.116 0.000 2.491 368 G HA2 -0.339 3.622 3.960 0.002 0.000 0.218 368 G HA3 -0.339 3.622 3.960 0.002 0.000 0.218 368 G C 1.423 176.222 174.900 -0.168 0.000 1.180 368 G CA 1.175 46.177 45.100 -0.163 0.000 0.774 368 G HN 0.545 nan 8.290 nan 0.000 0.562 369 N N 0.868 119.499 118.700 -0.114 0.000 2.104 369 N HA -0.110 4.631 4.740 0.002 0.000 0.190 369 N C 1.859 177.290 175.510 -0.132 0.000 1.024 369 N CA 1.554 54.540 53.050 -0.105 0.000 0.853 369 N CB -0.516 37.930 38.487 -0.068 0.000 1.008 369 N HN 0.420 nan 8.380 nan 0.000 0.424 370 D N 0.555 120.877 120.400 -0.131 0.000 2.097 370 D HA -0.012 4.629 4.640 0.002 0.000 0.195 370 D C 2.056 178.227 176.300 -0.214 0.000 0.989 370 D CA 0.780 54.694 54.000 -0.144 0.000 0.827 370 D CB -0.042 40.694 40.800 -0.106 0.000 0.966 370 D HN 0.196 nan 8.370 nan 0.000 0.456 371 I N 0.320 120.733 120.570 -0.262 0.000 2.252 371 I HA -0.196 3.975 4.170 0.002 0.000 0.245 371 I C 2.478 178.365 176.117 -0.383 0.000 1.102 371 I CA 0.936 62.009 61.300 -0.378 0.000 1.385 371 I CB -0.354 37.267 38.000 -0.632 0.000 1.064 371 I HN 0.058 nan 8.210 nan 0.000 0.414 372 A N 0.903 123.535 122.820 -0.313 0.000 1.908 372 A HA -0.209 4.112 4.320 0.002 0.000 0.218 372 A C 2.551 180.016 177.584 -0.198 0.000 1.181 372 A CA 2.004 53.903 52.037 -0.231 0.000 0.627 372 A CB -0.852 18.051 19.000 -0.161 0.000 0.818 372 A HN 0.441 nan 8.150 nan 0.000 0.445 373 A N -1.108 121.597 122.820 -0.191 0.000 1.877 373 A HA -0.230 4.091 4.320 0.002 0.000 0.216 373 A C 2.428 179.877 177.584 -0.224 0.000 1.186 373 A CA 1.743 53.677 52.037 -0.170 0.000 0.620 373 A CB -1.493 17.416 19.000 -0.151 0.000 0.822 373 A HN 0.772 nan 8.150 nan 0.000 0.443 374 C N -0.411 118.695 119.300 -0.323 0.000 2.413 374 C HA -0.114 4.347 4.460 0.002 0.000 0.277 374 C C 2.676 177.414 174.990 -0.420 0.000 1.228 374 C CA 1.301 60.031 59.018 -0.481 0.000 1.731 374 C CB -1.653 25.609 27.740 -0.797 0.000 2.042 374 C HN 0.601 nan 8.230 nan 0.000 0.468 375 L N 0.205 121.220 121.223 -0.346 0.000 2.043 375 L HA -0.192 4.149 4.340 0.002 0.000 0.212 375 L C 2.933 179.727 176.870 -0.126 0.000 1.075 375 L CA 1.934 56.637 54.840 -0.229 0.000 0.752 375 L CB -0.682 41.181 42.059 -0.326 0.000 0.891 375 L HN 0.378 nan 8.230 nan 0.000 0.432 376 R N -0.333 120.097 120.500 -0.118 0.000 2.096 376 R HA -0.116 4.225 4.340 0.002 0.000 0.235 376 R C 2.324 178.585 176.300 -0.064 0.000 1.127 376 R CA 0.796 56.861 56.100 -0.059 0.000 0.968 376 R CB -0.177 30.089 30.300 -0.056 0.000 0.861 376 R HN 0.191 nan 8.270 nan 0.000 0.440 377 K N 0.687 121.020 120.400 -0.113 0.000 2.103 377 K HA -0.099 4.222 4.320 0.002 0.000 0.207 377 K C 1.050 177.608 176.600 -0.070 0.000 1.048 377 K CA 1.066 57.290 56.287 -0.105 0.000 0.930 377 K CB -0.300 32.101 32.500 -0.164 0.000 0.716 377 K HN 0.263 nan 8.250 nan 0.000 0.444 378 N N 0.649 119.309 118.700 -0.066 0.000 2.416 378 N HA 0.001 4.742 4.740 0.002 0.000 0.215 378 N C 0.197 175.730 175.510 0.037 0.000 1.208 378 N CA 0.590 53.640 53.050 0.000 0.000 0.834 378 N CB 0.322 38.834 38.487 0.042 0.000 1.072 378 N HN 0.295 nan 8.380 nan 0.000 0.472 379 G N 1.533 110.345 108.800 0.021 0.000 2.338 379 G HA2 -0.258 3.703 3.960 0.002 0.000 0.296 379 G HA3 -0.258 3.703 3.960 0.002 0.000 0.296 379 G C -0.242 174.705 174.900 0.079 0.000 1.040 379 G CA 0.277 45.402 45.100 0.042 0.000 1.004 379 G HN 0.146 nan 8.290 nan 0.000 0.509 380 K N -0.074 120.379 120.400 0.089 0.000 2.292 380 K HA 0.376 4.697 4.320 0.002 0.000 0.257 380 K C 0.182 176.876 176.600 0.156 0.000 0.940 380 K CA -0.968 55.421 56.287 0.170 0.000 0.811 380 K CB 2.100 34.739 32.500 0.232 0.000 1.120 380 K HN 0.351 nan 8.250 nan 0.000 0.428 381 K N 2.294 122.808 120.400 0.189 0.000 2.312 381 K HA 0.236 4.558 4.320 0.002 0.000 0.287 381 K C -0.744 176.003 176.600 0.246 0.000 1.062 381 K CA -0.346 56.047 56.287 0.176 0.000 0.934 381 K CB 0.596 33.200 32.500 0.173 0.000 1.027 381 K HN 0.233 nan 8.250 nan 0.000 0.478 382 V N 6.339 126.353 119.914 0.166 0.000 2.680 382 V HA 0.446 4.567 4.120 0.002 0.000 0.309 382 V C -0.214 175.924 176.094 0.073 0.000 1.052 382 V CA -0.879 61.518 62.300 0.161 0.000 0.908 382 V CB 1.698 33.566 31.823 0.074 0.000 1.001 382 V HN 0.703 nan 8.190 nan 0.000 0.431 383 I N 3.790 124.376 120.570 0.028 0.000 2.406 383 I HA 0.456 4.627 4.170 0.002 0.000 0.290 383 I C -0.288 175.779 176.117 -0.082 0.000 0.999 383 I CA -0.445 60.812 61.300 -0.072 0.000 1.124 383 I CB 1.837 39.706 38.000 -0.218 0.000 1.289 383 I HN 0.609 nan 8.210 nan 0.000 0.441 384 Q N 6.480 126.244 119.800 -0.060 0.000 2.274 384 Q HA 0.736 5.077 4.340 0.002 0.000 0.260 384 Q C -1.232 174.757 176.000 -0.019 0.000 0.974 384 Q CA -0.690 55.082 55.803 -0.052 0.000 0.876 384 Q CB 2.879 31.589 28.738 -0.047 0.000 1.297 384 Q HN 0.512 nan 8.270 nan 0.000 0.446 385 L N 1.085 122.312 121.223 0.006 0.000 2.370 385 L HA 0.745 5.087 4.340 0.002 0.000 0.266 385 L C -0.436 176.489 176.870 0.091 0.000 1.002 385 L CA -0.675 54.223 54.840 0.096 0.000 0.818 385 L CB 2.187 44.372 42.059 0.210 0.000 1.325 385 L HN 0.819 nan 8.230 nan 0.000 0.418 386 S N 0.155 115.933 115.700 0.131 0.000 2.615 386 S HA 0.454 4.925 4.470 0.002 0.000 0.269 386 S C 0.272 174.937 174.600 0.107 0.000 1.161 386 S CA -1.040 57.211 58.200 0.085 0.000 0.817 386 S CB 2.049 65.279 63.200 0.051 0.000 1.131 386 S HN 0.624 nan 8.310 nan 0.000 0.467 387 R N 0.726 121.261 120.500 0.058 0.000 2.117 387 R HA -0.064 4.277 4.340 0.002 0.000 0.243 387 R C 1.576 177.924 176.300 0.080 0.000 1.143 387 R CA 1.790 57.920 56.100 0.050 0.000 0.968 387 R CB -0.386 29.933 30.300 0.031 0.000 0.863 387 R HN 0.626 nan 8.270 nan 0.000 0.444 388 K N -1.010 119.432 120.400 0.070 0.000 2.365 388 K HA 0.028 4.350 4.320 0.002 0.000 0.197 388 K C 1.504 178.153 176.600 0.081 0.000 1.042 388 K CA 0.923 57.250 56.287 0.067 0.000 0.987 388 K CB 0.421 32.952 32.500 0.051 0.000 0.779 388 K HN 0.071 nan 8.250 nan 0.000 0.484 389 T N 0.306 114.920 114.554 0.100 0.000 3.023 389 T HA 0.032 4.384 4.350 0.002 0.000 0.249 389 T C 1.117 175.890 174.700 0.122 0.000 1.050 389 T CA -0.180 61.975 62.100 0.091 0.000 1.088 389 T CB -0.114 68.794 68.868 0.067 0.000 0.946 389 T HN 0.075 nan 8.240 nan 0.000 0.480 390 F N 3.409 123.368 119.950 0.015 0.000 2.039 390 F HA -0.265 4.263 4.527 0.002 0.000 0.296 390 F C 1.591 177.419 175.800 0.046 0.000 1.119 390 F CA 1.834 59.844 58.000 0.016 0.000 1.211 390 F CB -0.320 38.652 39.000 -0.046 0.000 0.956 390 F HN 0.125 nan 8.300 nan 0.000 0.496 391 D N -0.623 119.844 120.400 0.112 0.000 2.400 391 D HA -0.065 4.576 4.640 0.002 0.000 0.242 391 D C 1.759 178.051 176.300 -0.013 0.000 1.077 391 D CA 1.139 55.154 54.000 0.024 0.000 0.943 391 D CB -0.293 40.560 40.800 0.089 0.000 0.882 391 D HN 0.445 nan 8.370 nan 0.000 0.529 392 S N -1.638 114.045 115.700 -0.028 0.000 2.658 392 S HA 0.070 4.541 4.470 0.002 0.000 0.277 392 S C 1.211 175.782 174.600 -0.048 0.000 1.078 392 S CA -0.502 57.683 58.200 -0.026 0.000 1.124 392 S CB 0.573 63.772 63.200 -0.001 0.000 1.016 392 S HN -0.010 nan 8.310 nan 0.000 0.543 393 E N -0.051 120.115 120.200 -0.057 0.000 2.489 393 E HA 0.196 4.547 4.350 0.002 0.000 0.204 393 E C 0.865 177.395 176.600 -0.118 0.000 1.006 393 E CA -0.023 56.335 56.400 -0.070 0.000 0.936 393 E CB 0.132 29.809 29.700 -0.037 0.000 1.002 393 E HN 0.630 nan 8.360 nan 0.000 0.488 394 Y N 1.523 121.625 120.300 -0.329 0.000 2.263 394 Y HA -0.157 4.394 4.550 0.002 0.000 0.292 394 Y C 2.116 177.839 175.900 -0.296 0.000 1.130 394 Y CA 0.795 58.632 58.100 -0.438 0.000 1.179 394 Y CB -0.114 37.774 38.460 -0.953 0.000 0.998 394 Y HN -0.003 nan 8.280 nan 0.000 0.532 395 I N 1.067 121.402 120.570 -0.393 0.000 2.315 395 I HA -0.332 3.840 4.170 0.002 0.000 0.251 395 I C 2.035 177.955 176.117 -0.329 0.000 1.125 395 I CA 1.614 62.691 61.300 -0.372 0.000 1.392 395 I CB -0.480 37.413 38.000 -0.178 0.000 1.065 395 I HN 0.187 nan 8.210 nan 0.000 0.424 396 K N -0.178 120.062 120.400 -0.266 0.000 2.044 396 K HA -0.221 4.100 4.320 0.002 0.000 0.210 396 K C 1.936 178.398 176.600 -0.230 0.000 1.049 396 K CA 2.169 58.341 56.287 -0.191 0.000 0.927 396 K CB -0.919 31.483 32.500 -0.163 0.000 0.713 396 K HN 0.613 nan 8.250 nan 0.000 0.443 397 T N -0.795 113.510 114.554 -0.415 0.000 3.052 397 T HA -0.111 4.241 4.350 0.002 0.000 0.270 397 T C 1.609 176.293 174.700 -0.027 0.000 1.147 397 T CA 0.857 62.665 62.100 -0.486 0.000 1.089 397 T CB -0.158 68.427 68.868 -0.472 0.000 0.875 397 T HN 0.177 nan 8.240 nan 0.000 0.541 398 R N 1.449 121.877 120.500 -0.121 0.000 2.310 398 R HA 0.143 4.484 4.340 0.002 0.000 0.202 398 R C 1.067 177.412 176.300 0.075 0.000 0.933 398 R CA 0.530 56.618 56.100 -0.019 0.000 1.054 398 R CB 0.027 30.250 30.300 -0.128 0.000 0.985 398 R HN 0.676 nan 8.270 nan 0.000 0.489 399 T N -2.634 111.998 114.554 0.129 0.000 2.849 399 T HA 0.144 4.495 4.350 0.002 0.000 0.276 399 T C 0.804 175.636 174.700 0.219 0.000 0.971 399 T CA -0.715 61.464 62.100 0.133 0.000 0.949 399 T CB 1.173 70.111 68.868 0.117 0.000 1.093 399 T HN -0.135 nan 8.240 nan 0.000 0.545 400 N N 0.406 119.174 118.700 0.113 0.000 2.236 400 N HA 0.005 4.746 4.740 0.002 0.000 0.196 400 N C -0.286 175.195 175.510 -0.048 0.000 1.114 400 N CA 0.049 53.100 53.050 0.003 0.000 0.859 400 N CB 0.136 38.600 38.487 -0.038 0.000 0.982 400 N HN 0.774 nan 8.380 nan 0.000 0.493 401 D N 1.132 121.590 120.400 0.097 0.000 2.563 401 D HA 0.020 4.662 4.640 0.002 0.000 0.222 401 D C -0.120 176.329 176.300 0.249 0.000 1.145 401 D CA -0.452 53.605 54.000 0.096 0.000 1.001 401 D CB -0.739 40.111 40.800 0.084 0.000 1.049 401 D HN 0.179 nan 8.370 nan 0.000 0.515 402 W N 1.376 122.697 121.300 0.035 0.000 3.571 402 W HA 0.295 4.956 4.660 0.002 0.000 0.294 402 W C -1.052 175.503 176.519 0.060 0.000 1.257 402 W CA -0.668 56.710 57.345 0.056 0.000 1.206 402 W CB 0.368 29.859 29.460 0.053 0.000 1.325 402 W HN -0.151 nan 8.180 nan 0.000 0.546 403 D N 0.934 121.523 120.400 0.314 0.000 2.463 403 D HA 0.150 4.791 4.640 0.002 0.000 0.237 403 D C -0.287 176.126 176.300 0.188 0.000 1.013 403 D CA 1.028 55.108 54.000 0.134 0.000 0.910 403 D CB 0.901 41.858 40.800 0.261 0.000 1.080 403 D HN 0.012 nan 8.370 nan 0.000 0.498 404 F N 0.469 120.682 119.950 0.439 0.000 2.576 404 F HA 0.393 4.921 4.527 0.002 0.000 0.313 404 F C -0.295 175.688 175.800 0.304 0.000 1.078 404 F CA -0.970 57.276 58.000 0.409 0.000 0.921 404 F CB 2.543 41.715 39.000 0.286 0.000 1.232 404 F HN -0.430 nan 8.300 nan 0.000 0.459 405 V N 3.838 123.944 119.914 0.321 0.000 2.349 405 V HA 0.358 4.479 4.120 0.002 0.000 0.284 405 V C -0.812 175.265 176.094 -0.029 0.000 1.014 405 V CA -0.760 61.478 62.300 -0.104 0.000 0.826 405 V CB 1.598 33.045 31.823 -0.627 0.000 1.009 405 V HN 0.496 nan 8.190 nan 0.000 0.431 406 V N 5.046 124.941 119.914 -0.031 0.000 2.368 406 V HA 0.490 4.611 4.120 0.002 0.000 0.266 406 V C 0.434 176.454 176.094 -0.124 0.000 1.045 406 V CA 0.213 62.470 62.300 -0.072 0.000 0.899 406 V CB 1.211 32.947 31.823 -0.145 0.000 1.006 406 V HN 0.911 nan 8.190 nan 0.000 0.470 407 T N 3.357 117.808 114.554 -0.172 0.000 2.864 407 T HA 0.762 5.113 4.350 0.002 0.000 0.289 407 T C -0.058 174.571 174.700 -0.119 0.000 1.082 407 T CA 0.181 62.175 62.100 -0.178 0.000 1.009 407 T CB 2.172 70.864 68.868 -0.292 0.000 1.234 407 T HN 0.827 nan 8.240 nan 0.000 0.526 408 T N -0.627 113.902 114.554 -0.041 0.000 2.883 408 T HA 0.447 4.798 4.350 0.002 0.000 0.284 408 T C 0.626 175.399 174.700 0.121 0.000 1.041 408 T CA -0.315 61.824 62.100 0.064 0.000 1.007 408 T CB 0.770 69.669 68.868 0.053 0.000 1.220 408 T HN 0.492 nan 8.240 nan 0.000 0.552 409 D N 0.704 121.208 120.400 0.173 0.000 2.347 409 D HA -0.226 4.415 4.640 0.002 0.000 0.189 409 D C 1.944 178.279 176.300 0.059 0.000 1.020 409 D CA 2.566 56.667 54.000 0.168 0.000 0.875 409 D CB -0.854 40.023 40.800 0.128 0.000 0.928 409 D HN 0.712 nan 8.370 nan 0.000 0.454 410 I N -0.438 120.088 120.570 -0.074 0.000 2.290 410 I HA -0.275 3.896 4.170 0.002 0.000 0.253 410 I C 2.011 177.876 176.117 -0.421 0.000 1.112 410 I CA 1.291 62.381 61.300 -0.350 0.000 1.377 410 I CB -1.052 36.649 38.000 -0.498 0.000 1.060 410 I HN -0.164 nan 8.210 nan 0.000 0.428 411 S N 0.033 115.659 115.700 -0.124 0.000 2.507 411 S HA -0.120 4.351 4.470 0.002 0.000 0.235 411 S C 1.749 176.467 174.600 0.197 0.000 0.988 411 S CA 0.984 59.228 58.200 0.073 0.000 0.944 411 S CB -0.496 62.798 63.200 0.157 0.000 0.762 411 S HN 0.625 nan 8.310 nan 0.000 0.526 412 E N -0.098 120.204 120.200 0.170 0.000 2.427 412 E HA 0.065 4.416 4.350 0.002 0.000 0.196 412 E C -0.324 176.278 176.600 0.004 0.000 1.028 412 E CA 0.433 56.911 56.400 0.130 0.000 0.864 412 E CB 0.080 29.842 29.700 0.105 0.000 0.813 412 E HN 0.314 nan 8.360 nan 0.000 0.514 413 M N 0.083 119.529 119.600 -0.256 0.000 2.061 413 M HA 0.253 4.734 4.480 0.002 0.000 0.346 413 M C 0.049 176.136 176.300 -0.355 0.000 1.112 413 M CA -0.452 54.577 55.300 -0.453 0.000 1.021 413 M CB 1.273 33.230 32.600 -1.072 0.000 1.530 413 M HN 0.045 nan 8.290 nan 0.000 0.437 414 G N 3.612 112.301 108.800 -0.184 0.000 2.266 414 G HA2 0.059 4.020 3.960 0.002 0.000 0.269 414 G HA3 0.059 4.020 3.960 0.002 0.000 0.269 414 G C -0.250 174.553 174.900 -0.161 0.000 0.863 414 G CA 0.577 45.593 45.100 -0.141 0.000 1.268 414 G HN 1.107 nan 8.290 nan 0.000 0.426 415 A N 1.835 124.579 122.820 -0.127 0.000 2.427 415 A HA 0.790 5.111 4.320 0.002 0.000 0.298 415 A C -0.343 177.098 177.584 -0.238 0.000 1.036 415 A CA -0.842 51.068 52.037 -0.210 0.000 0.701 415 A CB 1.444 20.381 19.000 -0.104 0.000 1.250 415 A HN 0.392 nan 8.150 nan 0.000 0.412 416 N N 0.545 119.006 118.700 -0.398 0.000 2.265 416 N HA 0.820 5.562 4.740 0.002 0.000 0.300 416 N C -1.636 173.501 175.510 -0.621 0.000 1.148 416 N CA -0.014 52.849 53.050 -0.313 0.000 0.772 416 N CB 1.842 40.297 38.487 -0.055 0.000 1.434 416 N HN 0.476 nan 8.380 nan 0.000 0.481 417 F N -0.247 119.853 119.950 0.249 0.000 2.601 417 F HA 0.330 4.858 4.527 0.002 0.000 0.309 417 F C 0.797 176.774 175.800 0.296 0.000 1.089 417 F CA -0.925 57.258 58.000 0.305 0.000 0.940 417 F CB 1.858 41.071 39.000 0.355 0.000 1.273 417 F HN 0.155 nan 8.300 nan 0.000 0.450 418 K N 2.138 122.837 120.400 0.498 0.000 2.737 418 K HA 0.584 4.905 4.320 0.002 0.000 0.251 418 K C -0.682 176.053 176.600 0.225 0.000 1.280 418 K CA 0.047 56.499 56.287 0.275 0.000 1.219 418 K CB -0.454 32.149 32.500 0.172 0.000 1.587 418 K HN 0.745 nan 8.250 nan 0.000 0.279 419 A N 1.636 124.642 122.820 0.310 0.000 2.337 419 A HA 0.365 4.686 4.320 0.002 0.000 0.331 419 A C -0.183 177.518 177.584 0.195 0.000 1.137 419 A CA -0.680 51.499 52.037 0.237 0.000 0.807 419 A CB 0.934 20.147 19.000 0.354 0.000 1.250 419 A HN 0.548 nan 8.150 nan 0.000 0.468 420 E N 0.069 120.385 120.200 0.193 0.000 2.489 420 E HA 0.142 4.493 4.350 0.002 0.000 0.204 420 E C 0.411 177.158 176.600 0.244 0.000 1.006 420 E CA 0.171 56.706 56.400 0.224 0.000 0.936 420 E CB 0.630 30.472 29.700 0.236 0.000 1.002 420 E HN 0.470 nan 8.360 nan 0.000 0.488 421 R N 0.854 121.459 120.500 0.176 0.000 2.522 421 R HA 0.410 4.752 4.340 0.002 0.000 0.283 421 R C -1.736 174.580 176.300 0.025 0.000 1.074 421 R CA -0.452 55.638 56.100 -0.017 0.000 0.925 421 R CB 1.503 31.460 30.300 -0.572 0.000 1.205 421 R HN -0.058 nan 8.270 nan 0.000 0.436 422 V N 6.318 126.303 119.914 0.119 0.000 2.435 422 V HA 0.484 4.606 4.120 0.002 0.000 0.290 422 V C 0.278 176.438 176.094 0.110 0.000 1.030 422 V CA -0.652 61.779 62.300 0.220 0.000 0.881 422 V CB 1.812 33.874 31.823 0.399 0.000 0.983 422 V HN 0.638 nan 8.190 nan 0.000 0.445 423 I N 3.994 124.589 120.570 0.042 0.000 2.339 423 I HA 0.398 4.569 4.170 0.002 0.000 0.290 423 I C -0.841 175.251 176.117 -0.042 0.000 0.994 423 I CA -0.159 61.018 61.300 -0.204 0.000 1.191 423 I CB 1.623 39.184 38.000 -0.732 0.000 1.343 423 I HN 0.597 nan 8.210 nan 0.000 0.458 424 D N 9.000 129.366 120.400 -0.056 0.000 2.375 424 D HA 0.272 4.914 4.640 0.002 0.000 0.259 424 D C -1.861 174.483 176.300 0.073 0.000 1.235 424 D CA -1.971 52.088 54.000 0.098 0.000 0.924 424 D CB 1.621 42.518 40.800 0.162 0.000 1.143 424 D HN 0.158 nan 8.370 nan 0.000 0.529 425 P HA -0.105 nan 4.420 nan 0.000 0.236 425 P C -0.228 177.144 177.300 0.119 0.000 1.172 425 P CA 0.233 63.412 63.100 0.131 0.000 0.759 425 P CB 0.031 31.858 31.700 0.212 0.000 0.843 426 R N -1.137 119.433 120.500 0.116 0.000 3.416 426 R HA -0.130 4.212 4.340 0.002 0.000 0.263 426 R C 0.055 176.394 176.300 0.066 0.000 1.053 426 R CA 0.525 56.668 56.100 0.072 0.000 0.705 426 R CB -1.380 28.955 30.300 0.058 0.000 1.124 426 R HN 0.332 nan 8.270 nan 0.000 0.444 427 R N -0.128 120.430 120.500 0.097 0.000 2.892 427 R HA 0.735 5.076 4.340 0.002 0.000 0.265 427 R C 0.106 176.457 176.300 0.085 0.000 1.025 427 R CA -0.051 56.098 56.100 0.081 0.000 0.982 427 R CB 2.008 32.363 30.300 0.092 0.000 1.185 427 R HN 0.427 nan 8.270 nan 0.000 0.484 428 C N -0.924 118.412 119.300 0.060 0.000 3.259 428 C HA 0.644 5.106 4.460 0.002 0.000 0.344 428 C C -1.123 173.885 174.990 0.029 0.000 1.401 428 C CA -1.118 57.934 59.018 0.056 0.000 1.219 428 C CB 1.432 29.205 27.740 0.055 0.000 1.521 428 C HN 0.579 nan 8.230 nan 0.000 0.455 429 M N 1.931 121.541 119.600 0.018 0.000 2.537 429 M HA 0.616 5.097 4.480 0.002 0.000 0.324 429 M C -0.555 175.723 176.300 -0.037 0.000 1.187 429 M CA -0.131 55.162 55.300 -0.010 0.000 0.993 429 M CB 1.517 34.108 32.600 -0.016 0.000 1.666 429 M HN 0.907 nan 8.290 nan 0.000 0.461 430 K N 3.528 123.889 120.400 -0.066 0.000 2.578 430 K HA 0.488 4.809 4.320 0.002 0.000 0.250 430 K C -2.697 173.809 176.600 -0.157 0.000 0.955 430 K CA -1.403 54.814 56.287 -0.117 0.000 0.825 430 K CB 2.105 34.553 32.500 -0.085 0.000 1.151 430 K HN 0.279 nan 8.250 nan 0.000 0.432 431 P HA 0.058 nan 4.420 nan 0.000 0.271 431 P C -0.780 176.381 177.300 -0.232 0.000 1.220 431 P CA -0.315 62.647 63.100 -0.230 0.000 0.768 431 P CB 1.147 32.694 31.700 -0.254 0.000 0.848 432 V N 5.193 124.988 119.914 -0.197 0.000 2.709 432 V HA 0.331 4.452 4.120 0.002 0.000 0.308 432 V C 0.604 176.561 176.094 -0.227 0.000 1.062 432 V CA -0.754 61.443 62.300 -0.172 0.000 0.901 432 V CB 2.235 33.990 31.823 -0.113 0.000 1.003 432 V HN 0.400 nan 8.190 nan 0.000 0.425 433 I N 5.149 125.578 120.570 -0.234 0.000 2.260 433 I HA 0.157 4.328 4.170 0.002 0.000 0.297 433 I C -0.463 175.548 176.117 -0.177 0.000 1.143 433 I CA -0.374 60.736 61.300 -0.317 0.000 1.271 433 I CB 0.567 38.386 38.000 -0.301 0.000 1.461 433 I HN 0.360 nan 8.210 nan 0.000 0.530 434 L N 5.854 126.980 121.223 -0.162 0.000 2.453 434 L HA 0.055 4.396 4.340 0.002 0.000 0.272 434 L C 1.461 178.310 176.870 -0.035 0.000 1.182 434 L CA 0.915 55.709 54.840 -0.076 0.000 0.858 434 L CB 0.714 42.738 42.059 -0.059 0.000 1.120 434 L HN 0.486 nan 8.230 nan 0.000 0.474 435 T N 0.358 114.912 114.554 0.000 0.000 3.037 435 T HA 0.077 4.428 4.350 0.002 0.000 0.251 435 T C 0.228 174.955 174.700 0.045 0.000 1.079 435 T CA 0.018 62.141 62.100 0.037 0.000 1.067 435 T CB -0.117 68.775 68.868 0.040 0.000 0.948 435 T HN 0.535 nan 8.240 nan 0.000 0.496 436 D N -0.227 120.191 120.400 0.029 0.000 2.313 436 D HA 0.492 5.133 4.640 0.002 0.000 0.247 436 D C 1.392 177.715 176.300 0.038 0.000 1.094 436 D CA 1.079 55.098 54.000 0.031 0.000 0.925 436 D CB 0.760 41.572 40.800 0.020 0.000 1.188 436 D HN 0.137 nan 8.370 nan 0.000 0.430 437 G N 1.405 110.228 108.800 0.038 0.000 3.444 437 G HA2 -0.275 3.686 3.960 0.002 0.000 0.222 437 G HA3 -0.275 3.686 3.960 0.002 0.000 0.222 437 G C -0.034 174.898 174.900 0.053 0.000 1.358 437 G CA 0.726 45.850 45.100 0.040 0.000 0.880 437 G HN 0.876 nan 8.290 nan 0.000 0.555 438 E N -0.159 120.086 120.200 0.075 0.000 2.584 438 E HA 0.434 4.786 4.350 0.002 0.000 0.295 438 E C -0.716 175.975 176.600 0.151 0.000 1.109 438 E CA -0.258 56.207 56.400 0.108 0.000 0.900 438 E CB 0.510 30.267 29.700 0.096 0.000 1.195 438 E HN 0.471 nan 8.360 nan 0.000 0.433 439 E N 2.480 122.811 120.200 0.218 0.000 2.452 439 E HA 0.050 4.402 4.350 0.002 0.000 0.261 439 E C -0.456 176.337 176.600 0.321 0.000 0.987 439 E CA 0.492 57.052 56.400 0.266 0.000 0.926 439 E CB 0.556 30.501 29.700 0.408 0.000 0.934 439 E HN 0.551 nan 8.360 nan 0.000 0.452 440 R N 0.653 121.156 120.500 0.005 0.000 2.709 440 R HA 0.415 4.756 4.340 0.002 0.000 0.270 440 R C -1.960 174.013 176.300 -0.545 0.000 1.038 440 R CA -0.968 55.024 56.100 -0.181 0.000 0.872 440 R CB 0.887 31.227 30.300 0.068 0.000 1.259 440 R HN 0.227 nan 8.270 nan 0.000 0.473 441 V N 2.738 122.260 119.914 -0.653 0.000 2.370 441 V HA 0.417 4.539 4.120 0.002 0.000 0.279 441 V C -0.298 175.645 176.094 -0.253 0.000 1.029 441 V CA -0.621 61.361 62.300 -0.532 0.000 0.870 441 V CB 1.175 32.638 31.823 -0.601 0.000 0.984 441 V HN 0.560 nan 8.190 nan 0.000 0.451 442 I N 4.838 125.284 120.570 -0.206 0.000 2.607 442 I HA 0.425 4.596 4.170 0.002 0.000 0.305 442 I C -0.145 175.892 176.117 -0.134 0.000 0.995 442 I CA -0.328 60.896 61.300 -0.126 0.000 1.148 442 I CB 1.905 39.855 38.000 -0.083 0.000 1.323 442 I HN 0.423 nan 8.210 nan 0.000 0.461 443 L N 6.161 127.320 121.223 -0.107 0.000 2.314 443 L HA 0.468 4.809 4.340 0.002 0.000 0.275 443 L C 0.173 177.005 176.870 -0.063 0.000 1.068 443 L CA -0.803 53.977 54.840 -0.099 0.000 0.894 443 L CB 0.503 42.501 42.059 -0.102 0.000 1.275 443 L HN 0.739 nan 8.230 nan 0.000 0.432 444 A N 3.029 125.809 122.820 -0.065 0.000 2.583 444 A HA 0.237 4.558 4.320 0.002 0.000 0.249 444 A C 1.167 178.736 177.584 -0.025 0.000 1.035 444 A CA 0.484 52.495 52.037 -0.042 0.000 0.777 444 A CB -0.209 18.765 19.000 -0.044 0.000 0.942 444 A HN 0.765 nan 8.150 nan 0.000 0.516 445 G N 3.343 112.136 108.800 -0.012 0.000 2.765 445 G HA2 0.293 4.254 3.960 0.002 0.000 0.230 445 G HA3 0.293 4.254 3.960 0.002 0.000 0.230 445 G C -2.243 172.659 174.900 0.004 0.000 1.238 445 G CA -0.518 44.582 45.100 0.000 0.000 0.854 445 G HN 0.662 nan 8.290 nan 0.000 0.579 446 P HA 0.030 nan 4.420 nan 0.000 0.255 446 P C 0.195 177.508 177.300 0.022 0.000 1.161 446 P CA 1.065 64.179 63.100 0.024 0.000 0.768 446 P CB 0.015 31.737 31.700 0.035 0.000 0.746 447 M N 3.189 122.801 119.600 0.019 0.000 2.644 447 M HA 0.724 5.205 4.480 0.002 0.000 0.304 447 M C -2.964 173.345 176.300 0.015 0.000 1.215 447 M CA -3.171 52.138 55.300 0.014 0.000 0.871 447 M CB 1.992 34.595 32.600 0.005 0.000 1.740 447 M HN -0.118 nan 8.290 nan 0.000 0.464 448 P HA 0.021 nan 4.420 nan 0.000 0.265 448 P C -0.242 177.046 177.300 -0.020 0.000 1.187 448 P CA -0.325 62.771 63.100 -0.006 0.000 0.766 448 P CB 0.309 31.996 31.700 -0.020 0.000 0.820 449 V N 0.851 120.748 119.914 -0.030 0.000 3.336 449 V HA 0.371 4.492 4.120 0.002 0.000 0.304 449 V C 0.529 176.568 176.094 -0.090 0.000 1.073 449 V CA -0.167 62.111 62.300 -0.037 0.000 1.074 449 V CB 0.401 32.205 31.823 -0.033 0.000 1.161 449 V HN 0.409 nan 8.190 nan 0.000 0.460 450 T N 0.165 114.684 114.554 -0.059 0.000 2.828 450 T HA 0.238 4.590 4.350 0.002 0.000 0.290 450 T C 1.124 175.747 174.700 -0.129 0.000 1.019 450 T CA 0.101 62.161 62.100 -0.067 0.000 1.031 450 T CB 0.182 69.073 68.868 0.039 0.000 1.001 450 T HN 0.862 nan 8.240 nan 0.000 0.531 451 H N 1.255 120.306 119.070 -0.031 0.000 2.321 451 H HA -0.050 4.507 4.556 0.002 0.000 0.300 451 H C 2.513 177.774 175.328 -0.111 0.000 1.087 451 H CA 1.737 57.741 56.048 -0.074 0.000 1.319 451 H CB -0.245 29.486 29.762 -0.051 0.000 1.379 451 H HN 0.430 nan 8.280 nan 0.000 0.501 452 S N 0.316 116.045 115.700 0.047 0.000 2.382 452 S HA -0.116 4.356 4.470 0.002 0.000 0.228 452 S C 2.445 176.985 174.600 -0.099 0.000 1.027 452 S CA 1.121 59.301 58.200 -0.034 0.000 0.991 452 S CB -0.078 63.128 63.200 0.010 0.000 0.823 452 S HN 0.368 nan 8.310 nan 0.000 0.469 453 S N 1.920 117.579 115.700 -0.068 0.000 2.368 453 S HA -0.075 4.396 4.470 0.002 0.000 0.225 453 S C 2.280 176.755 174.600 -0.208 0.000 1.030 453 S CA 1.001 59.140 58.200 -0.101 0.000 0.999 453 S CB -0.553 62.616 63.200 -0.052 0.000 0.844 453 S HN 0.626 nan 8.310 nan 0.000 0.459 454 A N 1.612 124.302 122.820 -0.216 0.000 1.933 454 A HA 0.085 4.406 4.320 0.002 0.000 0.218 454 A C 2.341 179.669 177.584 -0.426 0.000 1.175 454 A CA 1.738 53.598 52.037 -0.295 0.000 0.628 454 A CB -1.041 17.781 19.000 -0.298 0.000 0.814 454 A HN 0.521 nan 8.150 nan 0.000 0.444 455 A N -1.187 121.419 122.820 -0.357 0.000 1.855 455 A HA -0.153 4.168 4.320 0.002 0.000 0.215 455 A C 2.134 179.521 177.584 -0.328 0.000 1.191 455 A CA 1.548 53.369 52.037 -0.361 0.000 0.613 455 A CB -0.518 18.332 19.000 -0.249 0.000 0.829 455 A HN 0.469 nan 8.150 nan 0.000 0.442 456 Q N -0.118 119.512 119.800 -0.283 0.000 2.096 456 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 456 Q C 2.263 178.119 176.000 -0.240 0.000 0.982 456 Q CA 1.667 57.327 55.803 -0.239 0.000 0.850 456 Q CB -0.396 28.217 28.738 -0.208 0.000 0.901 456 Q HN 0.689 nan 8.270 nan 0.000 0.422 457 R N 0.178 120.426 120.500 -0.420 0.000 2.070 457 R HA -0.095 4.246 4.340 0.002 0.000 0.233 457 R C 2.420 178.503 176.300 -0.361 0.000 1.137 457 R CA 1.317 56.996 56.100 -0.702 0.000 0.945 457 R CB -0.383 29.239 30.300 -1.130 0.000 0.845 457 R HN 0.156 nan 8.270 nan 0.000 0.430 458 R N 0.695 120.881 120.500 -0.522 0.000 2.127 458 R HA -0.113 4.228 4.340 0.002 0.000 0.238 458 R C 2.157 178.297 176.300 -0.266 0.000 1.134 458 R CA 1.623 57.331 56.100 -0.654 0.000 0.975 458 R CB -0.536 29.087 30.300 -1.128 0.000 0.865 458 R HN 0.341 nan 8.270 nan 0.000 0.447 459 G N 0.402 109.081 108.800 -0.202 0.000 2.527 459 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 459 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 459 G C 1.125 176.041 174.900 0.026 0.000 1.117 459 G CA 0.114 45.163 45.100 -0.084 0.000 0.759 459 G HN 0.205 nan 8.290 nan 0.000 0.556 460 R N -0.175 120.389 120.500 0.108 0.000 2.189 460 R HA 0.045 4.386 4.340 0.002 0.000 0.223 460 R C 1.364 177.789 176.300 0.208 0.000 1.092 460 R CA 0.714 56.960 56.100 0.244 0.000 0.989 460 R CB -1.044 29.513 30.300 0.428 0.000 0.876 460 R HN 0.481 nan 8.270 nan 0.000 0.457 461 V N -5.370 114.630 119.914 0.144 0.000 3.166 461 V HA 0.843 4.964 4.120 0.002 0.000 0.317 461 V C 0.995 177.145 176.094 0.093 0.000 1.136 461 V CA -0.523 61.859 62.300 0.137 0.000 1.035 461 V CB 1.315 33.232 31.823 0.156 0.000 1.110 461 V HN 0.302 nan 8.190 nan 0.000 0.450 462 G N 0.487 109.345 108.800 0.097 0.000 2.147 462 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 462 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 462 G C 0.621 175.568 174.900 0.079 0.000 1.005 462 G CA 0.889 46.039 45.100 0.083 0.000 0.713 462 G HN 0.957 nan 8.290 nan 0.000 0.515 463 R N 1.137 121.685 120.500 0.081 0.000 2.051 463 R HA 0.041 4.382 4.340 0.002 0.000 0.225 463 R C 1.545 177.885 176.300 0.065 0.000 1.155 463 R CA 1.382 57.523 56.100 0.069 0.000 0.945 463 R CB -0.238 30.109 30.300 0.079 0.000 0.840 463 R HN 0.609 nan 8.270 nan 0.000 0.432 464 N N 2.349 121.090 118.700 0.068 0.000 2.402 464 N HA 0.036 4.777 4.740 0.002 0.000 0.252 464 N C -2.169 173.375 175.510 0.057 0.000 1.118 464 N CA -1.332 51.754 53.050 0.059 0.000 0.945 464 N CB 1.124 39.644 38.487 0.056 0.000 1.147 464 N HN 0.115 nan 8.380 nan 0.000 0.495 465 P HA -0.176 nan 4.420 nan 0.000 0.224 465 P C 0.819 178.145 177.300 0.043 0.000 1.142 465 P CA 0.992 64.123 63.100 0.052 0.000 0.778 465 P CB 0.448 32.179 31.700 0.051 0.000 0.764 466 K N 0.627 121.051 120.400 0.041 0.000 1.965 466 K HA -0.093 4.228 4.320 0.002 0.000 0.214 466 K C 1.232 177.853 176.600 0.035 0.000 1.046 466 K CA 0.538 56.845 56.287 0.034 0.000 0.944 466 K CB -1.363 31.155 32.500 0.031 0.000 0.726 466 K HN 0.294 nan 8.250 nan 0.000 0.441 467 N N 1.470 120.194 118.700 0.041 0.000 2.454 467 N HA -0.090 4.651 4.740 0.002 0.000 0.254 467 N C 0.203 175.744 175.510 0.050 0.000 1.228 467 N CA 0.147 53.224 53.050 0.044 0.000 0.900 467 N CB 0.560 39.079 38.487 0.053 0.000 1.089 467 N HN 0.112 nan 8.380 nan 0.000 0.449 468 E N 1.719 121.947 120.200 0.048 0.000 2.601 468 E HA 0.061 4.412 4.350 0.002 0.000 0.219 468 E C -0.351 176.286 176.600 0.061 0.000 0.964 468 E CA 0.040 56.470 56.400 0.050 0.000 1.050 468 E CB 0.293 30.016 29.700 0.038 0.000 1.068 468 E HN 0.572 nan 8.360 nan 0.000 0.496 469 N N 1.764 120.506 118.700 0.069 0.000 2.295 469 N HA 0.042 4.783 4.740 0.002 0.000 0.221 469 N C -0.358 175.230 175.510 0.130 0.000 1.129 469 N CA 0.094 53.199 53.050 0.090 0.000 0.836 469 N CB 0.393 38.928 38.487 0.080 0.000 1.040 469 N HN 0.027 nan 8.380 nan 0.000 0.494 470 D N 1.736 122.209 120.400 0.122 0.000 2.382 470 D HA 0.073 4.714 4.640 0.002 0.000 0.245 470 D C 0.601 176.987 176.300 0.144 0.000 1.120 470 D CA 0.370 54.456 54.000 0.144 0.000 0.890 470 D CB 0.820 41.696 40.800 0.128 0.000 1.201 470 D HN 0.290 nan 8.370 nan 0.000 0.433 471 Q N 1.092 120.981 119.800 0.148 0.000 2.359 471 Q HA 0.371 4.712 4.340 0.002 0.000 0.274 471 Q C -1.582 174.519 176.000 0.169 0.000 1.074 471 Q CA -1.124 54.759 55.803 0.132 0.000 0.810 471 Q CB 1.609 30.392 28.738 0.075 0.000 1.342 471 Q HN 0.431 nan 8.270 nan 0.000 0.427 472 Y N 3.242 123.580 120.300 0.063 0.000 2.721 472 Y HA 0.415 4.966 4.550 0.002 0.000 0.328 472 Y C -1.533 174.446 175.900 0.133 0.000 1.003 472 Y CA -1.450 56.702 58.100 0.086 0.000 1.275 472 Y CB 0.516 39.039 38.460 0.105 0.000 1.097 472 Y HN 0.687 nan 8.280 nan 0.000 0.514 473 I N 7.896 128.330 120.570 -0.226 0.000 2.396 473 I HA 0.178 4.349 4.170 0.002 0.000 0.289 473 I C -0.326 175.520 176.117 -0.451 0.000 1.056 473 I CA -0.264 60.835 61.300 -0.336 0.000 1.365 473 I CB -0.392 37.430 38.000 -0.295 0.000 1.407 473 I HN 0.551 nan 8.210 nan 0.000 0.509 474 Y N 4.616 124.562 120.300 -0.589 0.000 2.669 474 Y HA 0.879 5.430 4.550 0.002 0.000 0.335 474 Y C -0.893 174.854 175.900 -0.254 0.000 1.116 474 Y CA -1.599 56.207 58.100 -0.489 0.000 1.081 474 Y CB 1.708 39.791 38.460 -0.628 0.000 1.297 474 Y HN 0.429 nan 8.280 nan 0.000 0.484 475 M N 2.147 121.722 119.600 -0.042 0.000 2.322 475 M HA 0.602 5.083 4.480 0.002 0.000 0.286 475 M C -0.367 175.981 176.300 0.081 0.000 1.111 475 M CA 0.331 55.581 55.300 -0.082 0.000 0.941 475 M CB 2.079 34.641 32.600 -0.063 0.000 1.671 475 M HN 1.518 nan 8.290 nan 0.000 0.470 476 G N 2.943 111.782 108.800 0.066 0.000 2.760 476 G HA2 -0.112 3.849 3.960 0.002 0.000 0.246 476 G HA3 -0.112 3.849 3.960 0.002 0.000 0.246 476 G C -1.376 173.628 174.900 0.174 0.000 1.359 476 G CA -0.621 44.538 45.100 0.098 0.000 0.861 476 G HN 0.785 nan 8.290 nan 0.000 0.541 477 E N 0.142 120.406 120.200 0.107 0.000 2.312 477 E HA 0.526 4.877 4.350 0.002 0.000 0.267 477 E C -2.176 174.409 176.600 -0.025 0.000 0.894 477 E CA -1.560 54.893 56.400 0.088 0.000 0.773 477 E CB 2.193 31.958 29.700 0.108 0.000 1.241 477 E HN 0.319 nan 8.360 nan 0.000 0.432 478 P HA 0.218 nan 4.420 nan 0.000 0.280 478 P C -0.865 176.193 177.300 -0.404 0.000 1.278 478 P CA -0.194 62.672 63.100 -0.391 0.000 0.787 478 P CB 0.535 31.777 31.700 -0.764 0.000 1.163 479 L N -0.721 120.209 121.223 -0.487 0.000 2.902 479 L HA 0.119 4.460 4.340 0.002 0.000 0.261 479 L C -0.725 176.093 176.870 -0.086 0.000 0.928 479 L CA -0.291 54.436 54.840 -0.188 0.000 1.024 479 L CB 1.538 43.553 42.059 -0.075 0.000 1.629 479 L HN 0.325 nan 8.230 nan 0.000 0.478 480 E N 3.324 123.561 120.200 0.061 0.000 2.515 480 E HA 0.080 4.431 4.350 0.002 0.000 0.315 480 E C -0.322 176.306 176.600 0.047 0.000 1.523 480 E CA -0.110 56.346 56.400 0.092 0.000 1.704 480 E CB -0.000 29.783 29.700 0.139 0.000 1.395 480 E HN 0.216 nan 8.360 nan 0.000 0.490 481 N N 2.495 121.213 118.700 0.029 0.000 2.707 481 N HA 0.017 4.758 4.740 0.002 0.000 0.235 481 N C -0.894 174.640 175.510 0.041 0.000 1.028 481 N CA -0.049 53.016 53.050 0.024 0.000 0.906 481 N CB 0.551 39.046 38.487 0.012 0.000 1.131 481 N HN 0.231 nan 8.380 nan 0.000 0.509 482 D N 1.072 121.509 120.400 0.061 0.000 2.825 482 D HA -0.021 4.620 4.640 0.002 0.000 0.294 482 D C 0.740 177.135 176.300 0.159 0.000 1.651 482 D CA -0.087 53.988 54.000 0.126 0.000 0.847 482 D CB -0.672 40.247 40.800 0.198 0.000 1.389 482 D HN 0.378 nan 8.370 nan 0.000 0.426 483 E N 1.765 121.982 120.200 0.029 0.000 2.204 483 E HA -0.167 4.184 4.350 0.002 0.000 0.195 483 E C 1.105 177.716 176.600 0.019 0.000 0.990 483 E CA 1.600 57.955 56.400 -0.074 0.000 0.821 483 E CB -0.788 28.858 29.700 -0.091 0.000 0.750 483 E HN 0.537 nan 8.360 nan 0.000 0.477 484 D N -0.979 119.465 120.400 0.074 0.000 2.615 484 D HA 0.116 4.757 4.640 0.002 0.000 0.236 484 D C -0.095 176.256 176.300 0.085 0.000 1.233 484 D CA -0.493 53.553 54.000 0.077 0.000 0.829 484 D CB -1.086 39.727 40.800 0.021 0.000 1.024 484 D HN 0.326 nan 8.370 nan 0.000 0.490 485 C N 0.534 119.949 119.300 0.192 0.000 2.499 485 C HA 0.649 5.111 4.460 0.002 0.000 0.386 485 C C 2.218 177.168 174.990 -0.066 0.000 1.293 485 C CA 0.173 59.189 59.018 -0.004 0.000 1.884 485 C CB -0.262 27.445 27.740 -0.056 0.000 2.509 485 C HN 0.534 nan 8.230 nan 0.000 0.566 486 A N 4.012 126.714 122.820 -0.196 0.000 1.971 486 A HA -0.236 4.085 4.320 0.002 0.000 0.222 486 A C 1.999 179.529 177.584 -0.090 0.000 1.182 486 A CA 2.303 54.249 52.037 -0.153 0.000 0.649 486 A CB -0.872 18.007 19.000 -0.202 0.000 0.818 486 A HN 1.032 nan 8.150 nan 0.000 0.458 487 H N -1.447 117.459 119.070 -0.273 0.000 2.357 487 H HA -0.243 4.314 4.556 0.002 0.000 0.296 487 H C 1.913 176.993 175.328 -0.413 0.000 1.108 487 H CA 1.458 57.258 56.048 -0.413 0.000 1.273 487 H CB -0.820 28.567 29.762 -0.624 0.000 1.367 487 H HN 0.834 nan 8.280 nan 0.000 0.498 488 W N 1.238 122.570 121.300 0.053 0.000 2.338 488 W HA -0.116 4.545 4.660 0.002 0.000 0.304 488 W C 2.817 179.312 176.519 -0.040 0.000 1.212 488 W CA 1.042 58.391 57.345 0.005 0.000 1.264 488 W CB -0.165 29.294 29.460 -0.001 0.000 1.142 488 W HN 0.110 nan 8.180 nan 0.000 0.512 489 K N 0.696 121.162 120.400 0.110 0.000 2.076 489 K HA -0.138 4.183 4.320 0.002 0.000 0.204 489 K C 1.787 178.270 176.600 -0.195 0.000 1.051 489 K CA 1.295 57.550 56.287 -0.054 0.000 0.949 489 K CB -0.166 32.299 32.500 -0.058 0.000 0.726 489 K HN 0.106 nan 8.250 nan 0.000 0.443 490 E N -0.035 120.097 120.200 -0.113 0.000 2.160 490 E HA -0.211 4.140 4.350 0.002 0.000 0.195 490 E C 1.785 178.309 176.600 -0.127 0.000 0.991 490 E CA 1.115 57.448 56.400 -0.111 0.000 0.810 490 E CB -0.051 29.635 29.700 -0.023 0.000 0.742 490 E HN 0.378 nan 8.360 nan 0.000 0.466 491 A N 1.032 123.785 122.820 -0.112 0.000 1.968 491 A HA -0.134 4.187 4.320 0.002 0.000 0.217 491 A C 2.021 179.574 177.584 -0.053 0.000 1.169 491 A CA 1.167 53.151 52.037 -0.088 0.000 0.638 491 A CB -0.103 18.853 19.000 -0.074 0.000 0.812 491 A HN -0.050 nan 8.150 nan 0.000 0.446 492 K N -0.297 120.059 120.400 -0.074 0.000 2.217 492 K HA 0.088 4.410 4.320 0.002 0.000 0.202 492 K C 1.833 178.353 176.600 -0.133 0.000 1.051 492 K CA 1.296 57.553 56.287 -0.050 0.000 0.952 492 K CB -0.394 32.097 32.500 -0.015 0.000 0.736 492 K HN 0.534 nan 8.250 nan 0.000 0.453 493 M N -0.317 119.078 119.600 -0.342 0.000 2.132 493 M HA -0.132 4.349 4.480 0.002 0.000 0.263 493 M C 1.852 178.139 176.300 -0.021 0.000 1.065 493 M CA 1.431 56.492 55.300 -0.399 0.000 1.122 493 M CB -0.289 31.956 32.600 -0.592 0.000 1.365 493 M HN 0.069 nan 8.290 nan 0.000 0.411 494 L N -0.050 121.199 121.223 0.043 0.000 1.988 494 L HA -0.211 4.131 4.340 0.002 0.000 0.207 494 L C 2.441 179.348 176.870 0.062 0.000 1.071 494 L CA 1.224 56.124 54.840 0.100 0.000 0.744 494 L CB -0.712 41.343 42.059 -0.008 0.000 0.893 494 L HN 0.311 nan 8.230 nan 0.000 0.433 495 L N -0.227 121.017 121.223 0.035 0.000 2.043 495 L HA -0.293 4.048 4.340 0.002 0.000 0.212 495 L C 2.261 179.179 176.870 0.081 0.000 1.075 495 L CA 1.293 56.168 54.840 0.059 0.000 0.752 495 L CB -0.602 41.503 42.059 0.076 0.000 0.891 495 L HN 0.350 nan 8.230 nan 0.000 0.432 496 D N -0.195 120.260 120.400 0.091 0.000 2.221 496 D HA -0.153 4.488 4.640 0.002 0.000 0.204 496 D C 1.346 177.708 176.300 0.102 0.000 0.982 496 D CA 1.016 55.080 54.000 0.107 0.000 0.857 496 D CB -0.167 40.722 40.800 0.148 0.000 0.934 496 D HN 0.369 nan 8.370 nan 0.000 0.475 497 N N 0.103 118.871 118.700 0.114 0.000 2.251 497 N HA 0.130 4.871 4.740 0.002 0.000 0.217 497 N C 0.004 175.556 175.510 0.070 0.000 1.124 497 N CA 0.009 53.130 53.050 0.118 0.000 0.843 497 N CB 1.451 40.064 38.487 0.209 0.000 1.024 497 N HN 0.217 nan 8.380 nan 0.000 0.501 498 I N 0.385 120.986 120.570 0.052 0.000 2.460 498 I HA 0.238 4.410 4.170 0.002 0.000 0.298 498 I C -0.112 176.038 176.117 0.055 0.000 0.989 498 I CA -0.617 60.690 61.300 0.013 0.000 1.173 498 I CB 1.874 39.869 38.000 -0.009 0.000 1.338 498 I HN -0.085 nan 8.210 nan 0.000 0.456 499 N N 2.922 121.651 118.700 0.048 0.000 2.371 499 N HA 0.346 5.087 4.740 0.002 0.000 0.291 499 N C -0.607 174.978 175.510 0.125 0.000 1.053 499 N CA -0.431 52.667 53.050 0.080 0.000 0.870 499 N CB 1.780 40.297 38.487 0.050 0.000 1.503 499 N HN 0.696 nan 8.380 nan 0.000 0.485 500 T N 0.705 115.360 114.554 0.167 0.000 2.754 500 T HA 0.289 4.640 4.350 0.002 0.000 0.286 500 T C -1.743 173.029 174.700 0.119 0.000 0.997 500 T CA -1.101 61.122 62.100 0.205 0.000 0.982 500 T CB 0.943 69.900 68.868 0.148 0.000 1.027 500 T HN 0.261 nan 8.240 nan 0.000 0.529 501 P HA -0.152 nan 4.420 nan 0.000 0.218 501 P C 0.747 178.077 177.300 0.050 0.000 1.152 501 P CA 1.438 64.579 63.100 0.068 0.000 0.857 501 P CB -0.014 31.721 31.700 0.060 0.000 0.787 502 E N -0.951 119.279 120.200 0.050 0.000 2.302 502 E HA 0.253 4.604 4.350 0.002 0.000 0.255 502 E C 0.933 177.558 176.600 0.041 0.000 1.099 502 E CA -0.631 55.792 56.400 0.037 0.000 0.929 502 E CB -0.402 29.317 29.700 0.030 0.000 1.203 502 E HN -0.037 nan 8.360 nan 0.000 0.459 503 G N 0.869 109.689 108.800 0.033 0.000 3.375 503 G HA2 0.301 4.262 3.960 0.002 0.000 0.247 503 G HA3 0.301 4.262 3.960 0.002 0.000 0.247 503 G C 0.249 175.171 174.900 0.036 0.000 1.343 503 G CA -0.088 45.032 45.100 0.033 0.000 1.368 503 G HN 0.421 nan 8.290 nan 0.000 0.549 504 I N -1.885 118.710 120.570 0.043 0.000 2.392 504 I HA 0.616 4.787 4.170 0.002 0.000 0.295 504 I C -0.333 175.820 176.117 0.059 0.000 0.985 504 I CA -1.605 59.721 61.300 0.043 0.000 1.221 504 I CB 1.457 39.478 38.000 0.035 0.000 1.366 504 I HN -0.127 nan 8.210 nan 0.000 0.467 505 I N 6.917 127.521 120.570 0.057 0.000 2.353 505 I HA 0.416 4.587 4.170 0.002 0.000 0.293 505 I C -2.025 174.139 176.117 0.078 0.000 0.992 505 I CA -1.857 59.487 61.300 0.073 0.000 1.268 505 I CB 1.177 39.216 38.000 0.065 0.000 1.387 505 I HN 0.446 nan 8.210 nan 0.000 0.478 506 P HA 0.099 nan 4.420 nan 0.000 0.268 506 P C -0.771 176.588 177.300 0.097 0.000 1.205 506 P CA 0.045 63.209 63.100 0.106 0.000 0.771 506 P CB 0.625 32.432 31.700 0.177 0.000 0.858 507 S N 1.710 117.464 115.700 0.089 0.000 2.707 507 S HA 0.479 4.950 4.470 0.002 0.000 0.276 507 S C 0.252 174.929 174.600 0.128 0.000 1.179 507 S CA -0.664 57.593 58.200 0.095 0.000 0.992 507 S CB 0.582 63.831 63.200 0.081 0.000 1.030 507 S HN 0.436 nan 8.310 nan 0.000 0.554 508 M N 1.237 120.920 119.600 0.138 0.000 2.159 508 M HA 0.409 4.890 4.480 0.002 0.000 0.293 508 M C -0.522 175.934 176.300 0.259 0.000 1.186 508 M CA -0.379 55.033 55.300 0.186 0.000 1.073 508 M CB 0.462 33.160 32.600 0.163 0.000 1.419 508 M HN 0.657 nan 8.290 nan 0.000 0.490 509 F N 1.425 121.446 119.950 0.118 0.000 2.471 509 F HA 0.046 4.574 4.527 0.002 0.000 0.353 509 F C 1.357 177.212 175.800 0.092 0.000 1.113 509 F CA -0.347 57.734 58.000 0.134 0.000 1.262 509 F CB 0.711 39.825 39.000 0.190 0.000 1.146 509 F HN 0.804 nan 8.300 nan 0.000 0.578 510 E N 5.041 125.254 120.200 0.022 0.000 2.048 510 E HA -0.221 4.130 4.350 0.002 0.000 0.202 510 E C -1.015 175.393 176.600 -0.319 0.000 1.021 510 E CA 1.690 57.989 56.400 -0.167 0.000 0.825 510 E CB -1.039 28.579 29.700 -0.136 0.000 0.756 510 E HN 0.527 nan 8.360 nan 0.000 0.454 511 P HA -0.094 nan 4.420 nan 0.000 0.236 511 P C -0.123 177.011 177.300 -0.278 0.000 1.172 511 P CA 1.198 64.039 63.100 -0.432 0.000 0.759 511 P CB -0.013 31.364 31.700 -0.538 0.000 0.843 512 E N -1.776 118.305 120.200 -0.199 0.000 2.562 512 E HA 0.158 4.509 4.350 0.002 0.000 0.214 512 E C 1.607 178.163 176.600 -0.072 0.000 0.979 512 E CA -0.198 56.147 56.400 -0.091 0.000 1.002 512 E CB 0.147 29.964 29.700 0.195 0.000 1.048 512 E HN 0.206 nan 8.360 nan 0.000 0.488 513 R N 1.703 122.169 120.500 -0.057 0.000 2.120 513 R HA -0.154 4.187 4.340 0.002 0.000 0.234 513 R C 2.229 178.489 176.300 -0.066 0.000 1.123 513 R CA 1.654 57.740 56.100 -0.023 0.000 0.975 513 R CB -0.217 30.074 30.300 -0.015 0.000 0.866 513 R HN 0.319 nan 8.270 nan 0.000 0.446 514 E N 1.078 121.204 120.200 -0.124 0.000 2.153 514 E HA -0.195 4.156 4.350 0.002 0.000 0.194 514 E C 1.322 177.811 176.600 -0.186 0.000 0.988 514 E CA 0.831 57.147 56.400 -0.140 0.000 0.811 514 E CB -0.107 29.498 29.700 -0.159 0.000 0.746 514 E HN 0.093 nan 8.360 nan 0.000 0.466 515 K N 0.941 121.155 120.400 -0.309 0.000 2.113 515 K HA -0.043 4.278 4.320 0.002 0.000 0.208 515 K C 1.091 177.603 176.600 -0.145 0.000 1.047 515 K CA 0.805 56.823 56.287 -0.447 0.000 0.928 515 K CB -0.451 31.472 32.500 -0.961 0.000 0.716 515 K HN 0.175 nan 8.250 nan 0.000 0.446 516 V N 1.706 121.607 119.914 -0.021 0.000 2.459 516 V HA 0.102 4.223 4.120 0.002 0.000 0.295 516 V C -0.013 176.106 176.094 0.041 0.000 1.029 516 V CA -0.511 61.824 62.300 0.060 0.000 0.874 516 V CB 1.849 33.747 31.823 0.125 0.000 0.985 516 V HN 0.152 nan 8.190 nan 0.000 0.438 517 D N 4.838 125.269 120.400 0.051 0.000 2.349 517 D HA 0.337 4.978 4.640 0.002 0.000 0.214 517 D C 0.847 177.177 176.300 0.049 0.000 1.063 517 D CA 0.753 54.775 54.000 0.037 0.000 0.847 517 D CB 0.420 41.234 40.800 0.024 0.000 0.933 517 D HN 0.827 nan 8.370 nan 0.000 0.513 518 A N -0.146 122.728 122.820 0.088 0.000 2.281 518 A HA 0.442 4.763 4.320 0.002 0.000 0.271 518 A C 0.012 177.621 177.584 0.043 0.000 1.196 518 A CA -0.192 51.888 52.037 0.072 0.000 0.807 518 A CB 0.143 19.239 19.000 0.161 0.000 1.138 518 A HN 0.215 nan 8.150 nan 0.000 0.506 519 I N -0.672 119.904 120.570 0.010 0.000 2.566 519 I HA 0.254 4.425 4.170 0.002 0.000 0.303 519 I C 0.543 176.676 176.117 0.027 0.000 0.983 519 I CA -0.182 61.123 61.300 0.008 0.000 1.235 519 I CB 0.935 38.926 38.000 -0.016 0.000 1.386 519 I HN 0.556 nan 8.210 nan 0.000 0.494 520 D N 3.088 123.509 120.400 0.036 0.000 2.354 520 D HA -0.094 4.547 4.640 0.002 0.000 0.216 520 D C 1.787 178.118 176.300 0.051 0.000 0.970 520 D CA 1.235 55.267 54.000 0.053 0.000 0.905 520 D CB 0.083 40.913 40.800 0.049 0.000 0.903 520 D HN 0.841 nan 8.370 nan 0.000 0.508 521 G N -0.371 108.442 108.800 0.022 0.000 2.784 521 G HA2 -0.084 3.877 3.960 0.002 0.000 0.208 521 G HA3 -0.084 3.877 3.960 0.002 0.000 0.208 521 G C 1.347 176.234 174.900 -0.021 0.000 1.120 521 G CA -0.230 44.879 45.100 0.014 0.000 0.774 521 G HN -0.017 nan 8.290 nan 0.000 0.528 522 E N 0.849 120.996 120.200 -0.088 0.000 2.240 522 E HA -0.256 4.095 4.350 0.002 0.000 0.236 522 E C 1.347 177.720 176.600 -0.378 0.000 1.085 522 E CA 1.642 57.868 56.400 -0.291 0.000 0.979 522 E CB -0.420 28.989 29.700 -0.484 0.000 0.845 522 E HN 0.629 nan 8.360 nan 0.000 0.483 523 Y N -0.354 119.919 120.300 -0.045 0.000 2.470 523 Y HA 0.170 4.721 4.550 0.002 0.000 0.284 523 Y C 1.052 176.980 175.900 0.046 0.000 1.188 523 Y CA -0.251 57.812 58.100 -0.061 0.000 1.269 523 Y CB 0.085 38.331 38.460 -0.358 0.000 1.094 523 Y HN -0.136 nan 8.280 nan 0.000 0.518 524 R N 1.733 122.308 120.500 0.124 0.000 2.449 524 R HA 0.239 4.580 4.340 0.002 0.000 0.296 524 R C -0.665 175.679 176.300 0.073 0.000 1.047 524 R CA 0.082 56.241 56.100 0.100 0.000 1.018 524 R CB 0.174 30.510 30.300 0.060 0.000 0.962 524 R HN 0.276 nan 8.270 nan 0.000 0.428 525 L N 3.261 124.519 121.223 0.058 0.000 2.365 525 L HA 0.544 4.885 4.340 0.002 0.000 0.267 525 L C 0.866 177.736 176.870 -0.000 0.000 1.033 525 L CA -1.105 53.728 54.840 -0.011 0.000 0.802 525 L CB 1.183 43.193 42.059 -0.081 0.000 1.267 525 L HN 0.543 nan 8.230 nan 0.000 0.457 526 R N -0.386 120.102 120.500 -0.020 0.000 2.596 526 R HA 0.277 4.619 4.340 0.002 0.000 0.267 526 R C 0.902 177.201 176.300 -0.002 0.000 1.026 526 R CA 0.372 56.468 56.100 -0.007 0.000 1.087 526 R CB 1.409 31.702 30.300 -0.013 0.000 1.132 526 R HN 0.828 nan 8.270 nan 0.000 0.531 527 G N 1.825 110.627 108.800 0.004 0.000 2.864 527 G HA2 -0.379 3.582 3.960 0.002 0.000 0.250 527 G HA3 -0.379 3.582 3.960 0.002 0.000 0.250 527 G C 0.990 175.893 174.900 0.007 0.000 1.154 527 G CA 1.097 46.201 45.100 0.007 0.000 0.755 527 G HN 0.623 nan 8.290 nan 0.000 0.697 528 E N 0.761 120.962 120.200 0.002 0.000 2.077 528 E HA -0.073 4.278 4.350 0.002 0.000 0.193 528 E C 2.992 179.595 176.600 0.004 0.000 0.989 528 E CA 1.247 57.650 56.400 0.005 0.000 0.800 528 E CB -0.803 28.900 29.700 0.006 0.000 0.746 528 E HN 0.456 nan 8.360 nan 0.000 0.452 529 A N 1.332 124.143 122.820 -0.015 0.000 1.933 529 A HA -0.187 4.134 4.320 0.002 0.000 0.218 529 A C 2.219 179.802 177.584 -0.002 0.000 1.175 529 A CA 1.632 53.645 52.037 -0.041 0.000 0.628 529 A CB -0.487 18.452 19.000 -0.102 0.000 0.814 529 A HN 0.133 nan 8.150 nan 0.000 0.444 530 R N -0.051 120.465 120.500 0.026 0.000 2.096 530 R HA -0.127 4.214 4.340 0.002 0.000 0.235 530 R C 1.927 178.292 176.300 0.109 0.000 1.127 530 R CA 1.749 57.914 56.100 0.109 0.000 0.968 530 R CB -0.194 30.159 30.300 0.089 0.000 0.861 530 R HN 0.525 nan 8.270 nan 0.000 0.440 531 K N -0.978 119.448 120.400 0.044 0.000 2.148 531 K HA -0.043 4.278 4.320 0.002 0.000 0.204 531 K C 1.867 178.469 176.600 0.003 0.000 1.050 531 K CA 1.709 58.000 56.287 0.007 0.000 0.942 531 K CB 0.082 32.579 32.500 -0.005 0.000 0.724 531 K HN 0.146 nan 8.250 nan 0.000 0.446 532 T N 0.885 115.466 114.554 0.045 0.000 2.904 532 T HA -0.087 4.264 4.350 0.002 0.000 0.267 532 T C 1.303 176.069 174.700 0.111 0.000 1.059 532 T CA 0.655 62.801 62.100 0.078 0.000 1.137 532 T CB -0.213 68.708 68.868 0.088 0.000 0.879 532 T HN 0.156 nan 8.240 nan 0.000 0.467 533 F N 2.228 122.135 119.950 -0.071 0.000 2.134 533 F HA -0.088 4.440 4.527 0.002 0.000 0.299 533 F C 2.123 177.888 175.800 -0.058 0.000 1.097 533 F CA 0.611 58.560 58.000 -0.085 0.000 1.264 533 F CB -0.866 38.086 39.000 -0.079 0.000 1.001 533 F HN -0.060 nan 8.300 nan 0.000 0.479 534 V N 0.398 120.187 119.914 -0.209 0.000 2.379 534 V HA -0.261 3.860 4.120 0.002 0.000 0.245 534 V C 2.040 177.996 176.094 -0.231 0.000 1.044 534 V CA 2.186 64.295 62.300 -0.319 0.000 1.036 534 V CB -0.777 30.923 31.823 -0.205 0.000 0.664 534 V HN 0.178 nan 8.190 nan 0.000 0.453 535 D N 0.197 120.487 120.400 -0.183 0.000 2.117 535 D HA -0.135 4.506 4.640 0.002 0.000 0.197 535 D C 2.075 178.285 176.300 -0.151 0.000 0.987 535 D CA 1.127 54.950 54.000 -0.295 0.000 0.829 535 D CB -0.250 40.237 40.800 -0.522 0.000 0.961 535 D HN 0.303 nan 8.370 nan 0.000 0.460 536 L N -0.342 120.918 121.223 0.061 0.000 2.191 536 L HA -0.138 4.203 4.340 0.002 0.000 0.212 536 L C 2.222 179.111 176.870 0.031 0.000 1.103 536 L CA 0.742 55.712 54.840 0.217 0.000 0.769 536 L CB -0.204 41.960 42.059 0.174 0.000 0.908 536 L HN 0.157 nan 8.230 nan 0.000 0.438 537 M N -1.492 118.040 119.600 -0.113 0.000 2.276 537 M HA -0.049 4.433 4.480 0.002 0.000 0.262 537 M C 2.465 178.702 176.300 -0.104 0.000 1.098 537 M CA 1.187 56.392 55.300 -0.158 0.000 1.167 537 M CB -0.101 32.304 32.600 -0.326 0.000 1.337 537 M HN 0.067 nan 8.290 nan 0.000 0.446 538 R N 0.234 120.659 120.500 -0.124 0.000 2.062 538 R HA -0.065 4.276 4.340 0.002 0.000 0.231 538 R C 2.131 178.413 176.300 -0.031 0.000 1.136 538 R CA 1.318 57.366 56.100 -0.087 0.000 0.948 538 R CB -0.354 29.879 30.300 -0.111 0.000 0.845 538 R HN 0.407 nan 8.270 nan 0.000 0.430 539 R N -0.387 120.094 120.500 -0.031 0.000 2.156 539 R HA 0.073 4.415 4.340 0.002 0.000 0.207 539 R C 2.331 178.791 176.300 0.267 0.000 1.040 539 R CA 0.821 56.961 56.100 0.066 0.000 1.013 539 R CB -0.145 30.108 30.300 -0.078 0.000 0.931 539 R HN 0.272 nan 8.270 nan 0.000 0.465 540 G N 0.891 109.882 108.800 0.319 0.000 2.464 540 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 540 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 540 G C -0.085 174.871 174.900 0.092 0.000 1.138 540 G CA 0.430 45.724 45.100 0.323 0.000 0.793 540 G HN 0.224 nan 8.290 nan 0.000 0.539 541 D N -0.786 119.647 120.400 0.056 0.000 2.870 541 D HA -0.135 4.506 4.640 0.002 0.000 0.228 541 D C 0.255 176.550 176.300 -0.008 0.000 1.147 541 D CA 0.599 54.614 54.000 0.025 0.000 0.757 541 D CB -1.658 39.181 40.800 0.065 0.000 1.091 541 D HN 0.325 nan 8.370 nan 0.000 0.429 542 L N -0.426 120.771 121.223 -0.044 0.000 2.343 542 L HA 0.469 4.810 4.340 0.002 0.000 0.275 542 L C -1.808 175.043 176.870 -0.032 0.000 1.056 542 L CA -1.907 52.902 54.840 -0.052 0.000 0.804 542 L CB 0.835 42.840 42.059 -0.090 0.000 1.203 542 L HN -0.344 nan 8.230 nan 0.000 0.440 543 P HA -0.009 nan 4.420 nan 0.000 0.267 543 P C 0.940 178.281 177.300 0.069 0.000 1.200 543 P CA -0.273 62.842 63.100 0.025 0.000 0.772 543 P CB 0.695 32.432 31.700 0.061 0.000 0.855 544 V N 1.518 121.475 119.914 0.072 0.000 2.250 544 V HA -0.272 3.850 4.120 0.002 0.000 0.250 544 V C 1.847 178.094 176.094 0.256 0.000 1.060 544 V CA 2.092 64.492 62.300 0.167 0.000 1.030 544 V CB -1.463 30.427 31.823 0.113 0.000 0.643 544 V HN 0.724 nan 8.190 nan 0.000 0.445 545 W N 0.302 121.611 121.300 0.016 0.000 2.311 545 W HA -0.273 4.388 4.660 0.003 0.000 0.326 545 W C 2.318 178.814 176.519 -0.039 0.000 1.239 545 W CA 2.263 59.594 57.345 -0.023 0.000 1.258 545 W CB -0.724 28.706 29.460 -0.050 0.000 1.165 545 W HN 0.201 nan 8.180 nan 0.000 0.466 546 L N 1.509 122.757 121.223 0.041 0.000 2.013 546 L HA -0.148 4.194 4.340 0.002 0.000 0.212 546 L C 2.484 179.124 176.870 -0.383 0.000 1.073 546 L CA 2.955 57.647 54.840 -0.247 0.000 0.753 546 L CB -1.577 40.509 42.059 0.045 0.000 0.890 546 L HN 0.125 nan 8.230 nan 0.000 0.432 547 A N -1.678 121.075 122.820 -0.112 0.000 1.902 547 A HA -0.300 4.022 4.320 0.002 0.000 0.217 547 A C 2.306 179.870 177.584 -0.033 0.000 1.181 547 A CA 1.877 53.906 52.037 -0.015 0.000 0.623 547 A CB -1.191 17.892 19.000 0.139 0.000 0.818 547 A HN 0.631 nan 8.150 nan 0.000 0.443 548 Y N 0.747 120.924 120.300 -0.205 0.000 2.145 548 Y HA -0.230 4.321 4.550 0.003 0.000 0.286 548 Y C 2.523 177.984 175.900 -0.733 0.000 1.145 548 Y CA 2.058 59.765 58.100 -0.656 0.000 1.148 548 Y CB -0.101 37.924 38.460 -0.725 0.000 0.981 548 Y HN 0.203 nan 8.280 nan 0.000 0.507 549 R N -0.160 119.773 120.500 -0.945 0.000 2.083 549 R HA -0.153 4.188 4.340 0.002 0.000 0.237 549 R C 2.305 177.703 176.300 -1.503 0.000 1.137 549 R CA 1.659 56.946 56.100 -1.355 0.000 0.951 549 R CB -1.595 27.453 30.300 -2.087 0.000 0.851 549 R HN 0.359 nan 8.270 nan 0.000 0.434 550 V N 1.570 120.622 119.914 -1.437 0.000 2.343 550 V HA -0.223 3.898 4.120 0.002 0.000 0.247 550 V C 2.612 178.313 176.094 -0.656 0.000 1.051 550 V CA 1.927 63.518 62.300 -1.181 0.000 1.036 550 V CB -0.976 30.224 31.823 -1.038 0.000 0.654 550 V HN 0.355 nan 8.190 nan 0.000 0.451 551 A N 0.101 122.593 122.820 -0.546 0.000 1.873 551 A HA -0.048 4.273 4.320 0.002 0.000 0.215 551 A C 2.399 179.722 177.584 -0.435 0.000 1.186 551 A CA 1.842 53.654 52.037 -0.373 0.000 0.616 551 A CB -0.833 17.999 19.000 -0.279 0.000 0.823 551 A HN 0.581 nan 8.150 nan 0.000 0.442 552 A N -0.654 121.766 122.820 -0.668 0.000 2.070 552 A HA -0.102 4.219 4.320 0.002 0.000 0.220 552 A C 1.738 179.133 177.584 -0.314 0.000 1.159 552 A CA 1.894 53.593 52.037 -0.563 0.000 0.656 552 A CB -0.331 18.216 19.000 -0.755 0.000 0.800 552 A HN 0.473 nan 8.150 nan 0.000 0.453 553 E N -0.883 119.139 120.200 -0.295 0.000 2.445 553 E HA 0.302 4.653 4.350 0.002 0.000 0.189 553 E C 1.156 177.728 176.600 -0.046 0.000 1.069 553 E CA 0.565 56.912 56.400 -0.088 0.000 0.871 553 E CB -0.718 29.022 29.700 0.066 0.000 0.991 553 E HN 0.636 nan 8.360 nan 0.000 0.481 554 G N 0.473 109.216 108.800 -0.094 0.000 2.175 554 G HA2 -0.331 3.630 3.960 0.002 0.000 0.265 554 G HA3 -0.331 3.630 3.960 0.002 0.000 0.265 554 G C 0.383 175.276 174.900 -0.011 0.000 0.979 554 G CA 0.528 45.601 45.100 -0.045 0.000 0.663 554 G HN 0.357 nan 8.290 nan 0.000 0.533 555 I N 0.679 121.236 120.570 -0.021 0.000 2.696 555 I HA 0.127 4.298 4.170 0.002 0.000 0.284 555 I C 0.818 176.968 176.117 0.056 0.000 1.129 555 I CA -0.557 60.765 61.300 0.037 0.000 1.410 555 I CB 0.648 38.671 38.000 0.038 0.000 1.399 555 I HN 0.141 nan 8.210 nan 0.000 0.579 556 N N 3.627 122.391 118.700 0.106 0.000 2.498 556 N HA -0.012 4.729 4.740 0.002 0.000 0.287 556 N C 0.674 176.302 175.510 0.196 0.000 1.097 556 N CA -0.156 52.974 53.050 0.133 0.000 0.973 556 N CB 0.933 39.487 38.487 0.112 0.000 1.153 556 N HN 0.550 nan 8.380 nan 0.000 0.472 557 Y N 3.506 123.874 120.300 0.113 0.000 2.139 557 Y HA -0.244 4.307 4.550 0.001 0.000 0.282 557 Y C 1.837 177.835 175.900 0.164 0.000 1.179 557 Y CA 2.483 60.683 58.100 0.167 0.000 1.161 557 Y CB -0.197 38.341 38.460 0.129 0.000 0.970 557 Y HN 0.666 nan 8.280 nan 0.000 0.511 558 A N -0.830 122.008 122.820 0.030 0.000 2.251 558 A HA 0.054 4.375 4.320 0.002 0.000 0.209 558 A C 0.281 177.823 177.584 -0.071 0.000 1.187 558 A CA 0.477 52.452 52.037 -0.104 0.000 0.823 558 A CB -0.429 18.581 19.000 0.017 0.000 0.846 558 A HN 0.369 nan 8.150 nan 0.000 0.486 559 D N 0.409 120.829 120.400 0.034 0.000 2.380 559 D HA 0.257 4.898 4.640 0.002 0.000 0.230 559 D C 0.600 176.990 176.300 0.149 0.000 1.154 559 D CA -0.300 53.758 54.000 0.097 0.000 0.859 559 D CB 0.527 41.425 40.800 0.164 0.000 1.045 559 D HN 0.015 nan 8.370 nan 0.000 0.495 560 R N 3.286 123.775 120.500 -0.018 0.000 2.427 560 R HA 0.196 4.537 4.340 0.002 0.000 0.262 560 R C 1.548 177.778 176.300 -0.118 0.000 0.943 560 R CA -0.185 55.780 56.100 -0.224 0.000 1.081 560 R CB 0.045 30.133 30.300 -0.353 0.000 1.166 560 R HN 0.412 nan 8.270 nan 0.000 0.534 561 R N 0.706 121.271 120.500 0.108 0.000 2.105 561 R HA -0.113 4.228 4.340 0.002 0.000 0.239 561 R C 1.865 178.268 176.300 0.171 0.000 1.135 561 R CA 1.688 57.915 56.100 0.212 0.000 0.967 561 R CB -0.173 30.230 30.300 0.172 0.000 0.861 561 R HN 0.416 nan 8.270 nan 0.000 0.442 562 W N -0.339 121.042 121.300 0.135 0.000 2.468 562 W HA -0.131 4.529 4.660 0.001 0.000 0.262 562 W C 0.852 177.392 176.519 0.035 0.000 1.241 562 W CA 0.149 57.565 57.345 0.118 0.000 1.232 562 W CB -1.035 28.594 29.460 0.282 0.000 1.124 562 W HN -0.004 nan 8.180 nan 0.000 0.597 563 C N 0.420 119.115 119.300 -1.008 0.000 2.472 563 C HA -0.015 4.446 4.460 0.002 0.000 0.278 563 C C 1.916 176.271 174.990 -1.057 0.000 1.447 563 C CA 0.571 58.802 59.018 -1.311 0.000 1.773 563 C CB -1.859 24.799 27.740 -1.804 0.000 1.793 563 C HN 0.301 nan 8.230 nan 0.000 0.544 564 F N 0.316 120.171 119.950 -0.157 0.000 2.784 564 F HA 0.170 4.697 4.527 0.001 0.000 0.323 564 F C 1.095 176.868 175.800 -0.046 0.000 1.085 564 F CA -0.067 57.876 58.000 -0.095 0.000 1.196 564 F CB -0.321 38.604 39.000 -0.125 0.000 1.053 564 F HN 0.120 nan 8.300 nan 0.000 0.578 565 D N 0.256 120.733 120.400 0.128 0.000 2.561 565 D HA 0.224 4.865 4.640 0.002 0.000 0.232 565 D C 0.842 177.154 176.300 0.020 0.000 1.198 565 D CA -0.023 54.022 54.000 0.075 0.000 0.826 565 D CB -0.382 40.462 40.800 0.074 0.000 0.992 565 D HN 0.129 nan 8.370 nan 0.000 0.490 566 G N 0.040 108.851 108.800 0.018 0.000 2.528 566 G HA2 0.458 4.420 3.960 0.002 0.000 0.289 566 G HA3 0.458 4.420 3.960 0.002 0.000 0.289 566 G C 0.469 175.363 174.900 -0.011 0.000 1.192 566 G CA -0.418 44.672 45.100 -0.017 0.000 0.921 566 G HN 0.260 nan 8.290 nan 0.000 0.512 567 V N -1.162 118.738 119.914 -0.022 0.000 3.432 567 V HA 0.164 4.286 4.120 0.002 0.000 0.304 567 V C 1.471 177.565 176.094 -0.000 0.000 1.107 567 V CA -0.339 61.955 62.300 -0.011 0.000 1.153 567 V CB 0.434 32.251 31.823 -0.011 0.000 1.072 567 V HN 0.592 nan 8.190 nan 0.000 0.485 568 K N 1.189 121.588 120.400 -0.001 0.000 2.152 568 K HA -0.142 4.179 4.320 0.002 0.000 0.206 568 K C 1.825 178.424 176.600 -0.001 0.000 1.048 568 K CA 1.971 58.257 56.287 -0.002 0.000 0.933 568 K CB -0.741 31.757 32.500 -0.003 0.000 0.721 568 K HN 0.822 nan 8.250 nan 0.000 0.447 569 N N 0.959 119.661 118.700 0.004 0.000 2.381 569 N HA -0.080 4.661 4.740 0.002 0.000 0.182 569 N C 0.572 176.087 175.510 0.008 0.000 1.025 569 N CA 0.276 53.330 53.050 0.006 0.000 0.888 569 N CB 0.025 38.521 38.487 0.015 0.000 0.965 569 N HN 0.146 nan 8.380 nan 0.000 0.438 570 N N 1.216 119.925 118.700 0.016 0.000 2.362 570 N HA -0.030 4.711 4.740 0.002 0.000 0.211 570 N C -0.309 175.198 175.510 -0.004 0.000 1.170 570 N CA 0.190 53.256 53.050 0.026 0.000 0.828 570 N CB 0.198 38.724 38.487 0.065 0.000 1.034 570 N HN 0.324 nan 8.380 nan 0.000 0.475 571 Q N 0.867 120.652 119.800 -0.025 0.000 2.314 571 Q HA 0.307 4.648 4.340 0.002 0.000 0.258 571 Q C -0.519 175.421 176.000 -0.100 0.000 0.954 571 Q CA 0.098 55.877 55.803 -0.040 0.000 0.890 571 Q CB 0.636 29.356 28.738 -0.029 0.000 1.210 571 Q HN 0.186 nan 8.270 nan 0.000 0.410 572 I N 4.888 125.390 120.570 -0.113 0.000 2.392 572 I HA 0.315 4.486 4.170 0.002 0.000 0.295 572 I C -0.757 175.289 176.117 -0.118 0.000 0.985 572 I CA -0.873 60.303 61.300 -0.207 0.000 1.221 572 I CB 1.086 38.953 38.000 -0.223 0.000 1.366 572 I HN 0.534 nan 8.210 nan 0.000 0.467 573 L N 5.673 126.821 121.223 -0.126 0.000 2.349 573 L HA 0.359 4.700 4.340 0.002 0.000 0.278 573 L C 0.804 177.655 176.870 -0.031 0.000 0.996 573 L CA -0.247 54.559 54.840 -0.057 0.000 0.825 573 L CB 1.936 43.968 42.059 -0.045 0.000 1.243 573 L HN 0.574 nan 8.230 nan 0.000 0.412 574 E N 2.632 122.832 120.200 -0.000 0.000 2.016 574 E HA -0.096 4.256 4.350 0.002 0.000 0.190 574 E C 0.926 177.539 176.600 0.023 0.000 0.985 574 E CA 1.540 57.956 56.400 0.025 0.000 0.802 574 E CB 0.417 30.139 29.700 0.038 0.000 0.762 574 E HN 0.681 nan 8.360 nan 0.000 0.448 575 E N 0.256 120.466 120.200 0.016 0.000 4.044 575 E HA 0.247 4.598 4.350 0.002 0.000 0.216 575 E C 0.104 176.709 176.600 0.008 0.000 1.104 575 E CA 0.286 56.694 56.400 0.014 0.000 1.383 575 E CB -0.513 29.197 29.700 0.016 0.000 1.195 575 E HN 0.358 nan 8.360 nan 0.000 0.442 576 N N -0.946 117.756 118.700 0.003 0.000 2.967 576 N HA -0.162 4.579 4.740 0.002 0.000 0.218 576 N C 0.119 175.627 175.510 -0.003 0.000 0.870 576 N CA 1.348 54.397 53.050 -0.001 0.000 1.030 576 N CB -1.377 37.111 38.487 0.002 0.000 1.027 576 N HN 0.472 nan 8.380 nan 0.000 0.603 577 V N 2.529 122.444 119.914 0.001 0.000 2.498 577 V HA 0.183 4.304 4.120 0.002 0.000 0.279 577 V C 0.660 176.752 176.094 -0.003 0.000 1.048 577 V CA -0.339 61.962 62.300 0.002 0.000 0.967 577 V CB 1.405 33.234 31.823 0.010 0.000 0.988 577 V HN 0.070 nan 8.190 nan 0.000 0.473 578 E N 2.843 123.039 120.200 -0.008 0.000 2.351 578 E HA 0.157 4.508 4.350 0.002 0.000 0.266 578 E C -0.140 176.456 176.600 -0.006 0.000 1.031 578 E CA -0.206 56.186 56.400 -0.014 0.000 0.911 578 E CB 1.479 31.168 29.700 -0.018 0.000 0.986 578 E HN 0.546 nan 8.360 nan 0.000 0.446 579 V N 3.445 123.358 119.914 -0.002 0.000 2.740 579 V HA 0.045 4.166 4.120 0.002 0.000 0.303 579 V C -0.247 175.851 176.094 0.007 0.000 1.054 579 V CA 0.298 62.608 62.300 0.016 0.000 1.106 579 V CB 0.811 32.654 31.823 0.034 0.000 0.957 579 V HN 0.674 nan 8.190 nan 0.000 0.486 580 E N 5.740 125.940 120.200 -0.000 0.000 2.293 580 E HA 0.526 4.877 4.350 0.002 0.000 0.270 580 E C -1.306 175.263 176.600 -0.051 0.000 0.879 580 E CA -0.872 55.495 56.400 -0.056 0.000 0.756 580 E CB 2.146 31.762 29.700 -0.140 0.000 1.208 580 E HN 0.561 nan 8.360 nan 0.000 0.428 581 I N 1.331 121.860 120.570 -0.068 0.000 2.525 581 I HA 0.275 4.447 4.170 0.002 0.000 0.301 581 I C -0.681 175.337 176.117 -0.165 0.000 0.992 581 I CA -0.723 60.572 61.300 -0.009 0.000 1.162 581 I CB 0.946 39.036 38.000 0.151 0.000 1.332 581 I HN 0.586 nan 8.210 nan 0.000 0.458 582 W N 4.894 126.184 121.300 -0.017 0.000 2.309 582 W HA 0.323 4.984 4.660 0.002 0.000 0.332 582 W C 0.953 177.439 176.519 -0.055 0.000 0.962 582 W CA -0.470 56.847 57.345 -0.046 0.000 1.497 582 W CB 1.082 30.521 29.460 -0.034 0.000 1.308 582 W HN 0.536 nan 8.180 nan 0.000 0.384 583 T N -0.813 113.777 114.554 0.060 0.000 2.734 583 T HA 0.004 4.355 4.350 0.002 0.000 0.314 583 T C 1.295 176.022 174.700 0.045 0.000 1.057 583 T CA -0.151 61.953 62.100 0.007 0.000 1.047 583 T CB 0.999 69.797 68.868 -0.116 0.000 0.991 583 T HN 0.621 nan 8.240 nan 0.000 0.540 584 K N -0.003 120.400 120.400 0.005 0.000 2.442 584 K HA 0.005 4.326 4.320 0.002 0.000 0.198 584 K C 1.099 177.701 176.600 0.003 0.000 1.042 584 K CA 0.891 57.182 56.287 0.006 0.000 0.958 584 K CB -0.008 32.483 32.500 -0.014 0.000 0.766 584 K HN 0.501 nan 8.250 nan 0.000 0.474 585 E N 0.478 120.671 120.200 -0.013 0.000 2.403 585 E HA 0.102 4.453 4.350 0.002 0.000 0.187 585 E C 0.939 177.543 176.600 0.006 0.000 1.073 585 E CA 0.604 56.991 56.400 -0.021 0.000 0.888 585 E CB 0.220 29.884 29.700 -0.060 0.000 1.035 585 E HN 0.549 nan 8.360 nan 0.000 0.471 586 G N 0.461 109.299 108.800 0.063 0.000 2.353 586 G HA2 -0.403 3.558 3.960 0.002 0.000 0.258 586 G HA3 -0.403 3.558 3.960 0.002 0.000 0.258 586 G C 0.305 175.321 174.900 0.192 0.000 1.013 586 G CA 0.562 45.748 45.100 0.144 0.000 0.622 586 G HN 0.420 nan 8.290 nan 0.000 0.535 587 E N 0.428 120.635 120.200 0.011 0.000 2.398 587 E HA 0.367 4.718 4.350 0.002 0.000 0.263 587 E C 0.619 177.022 176.600 -0.328 0.000 1.046 587 E CA -0.283 56.029 56.400 -0.146 0.000 0.908 587 E CB 0.506 30.067 29.700 -0.232 0.000 0.963 587 E HN 0.240 nan 8.360 nan 0.000 0.431 588 R N 3.182 123.325 120.500 -0.596 0.000 2.312 588 R HA 0.135 4.476 4.340 0.002 0.000 0.310 588 R C -1.037 174.901 176.300 -0.603 0.000 1.064 588 R CA -0.518 54.988 56.100 -0.990 0.000 0.983 588 R CB 0.179 29.491 30.300 -1.647 0.000 1.139 588 R HN 0.371 nan 8.270 nan 0.000 0.536 589 K N 3.010 123.106 120.400 -0.507 0.000 2.185 589 K HA 0.417 4.738 4.320 0.002 0.000 0.240 589 K C -0.214 176.289 176.600 -0.161 0.000 0.983 589 K CA -0.866 55.194 56.287 -0.379 0.000 0.873 589 K CB 1.805 33.884 32.500 -0.701 0.000 1.118 589 K HN 0.323 nan 8.250 nan 0.000 0.441 590 K N 0.758 121.128 120.400 -0.050 0.000 2.118 590 K HA 0.244 4.565 4.320 0.002 0.000 0.264 590 K C -0.265 176.424 176.600 0.148 0.000 1.000 590 K CA -0.868 55.429 56.287 0.016 0.000 0.929 590 K CB 0.592 33.086 32.500 -0.010 0.000 1.021 590 K HN 0.216 nan 8.250 nan 0.000 0.463 591 L N 4.123 125.397 121.223 0.085 0.000 2.282 591 L HA 0.121 4.462 4.340 0.002 0.000 0.287 591 L C -0.694 176.189 176.870 0.022 0.000 1.075 591 L CA 0.390 55.259 54.840 0.048 0.000 0.839 591 L CB -0.479 41.603 42.059 0.038 0.000 1.219 591 L HN 0.533 nan 8.230 nan 0.000 0.434 592 K N 5.625 126.031 120.400 0.009 0.000 2.756 592 K HA 0.481 4.802 4.320 0.002 0.000 0.218 592 K C -3.056 173.558 176.600 0.024 0.000 1.057 592 K CA -1.430 54.871 56.287 0.023 0.000 1.056 592 K CB 1.206 33.721 32.500 0.025 0.000 1.235 592 K HN 0.218 nan 8.250 nan 0.000 0.547 593 P HA -0.041 nan 4.420 nan 0.000 0.268 593 P C 0.086 177.532 177.300 0.243 0.000 1.205 593 P CA -0.130 63.085 63.100 0.192 0.000 0.771 593 P CB 1.339 33.283 31.700 0.407 0.000 0.858 594 R N 2.629 123.307 120.500 0.297 0.000 2.105 594 R HA -0.067 4.274 4.340 0.002 0.000 0.239 594 R C 0.206 176.387 176.300 -0.199 0.000 1.135 594 R CA 1.295 57.337 56.100 -0.096 0.000 0.967 594 R CB 0.117 30.140 30.300 -0.461 0.000 0.861 594 R HN 0.577 nan 8.270 nan 0.000 0.442 595 W N 0.627 122.124 121.300 0.329 0.000 2.532 595 W HA 0.314 4.974 4.660 0.001 0.000 0.321 595 W C -1.092 175.654 176.519 0.380 0.000 1.037 595 W CA -1.116 56.399 57.345 0.283 0.000 1.220 595 W CB 1.080 30.570 29.460 0.050 0.000 1.361 595 W HN -0.070 nan 8.180 nan 0.000 0.468 596 L N 4.045 125.607 121.223 0.565 0.000 2.282 596 L HA 0.349 4.691 4.340 0.002 0.000 0.288 596 L C -0.321 176.781 176.870 0.386 0.000 1.033 596 L CA 0.326 55.421 54.840 0.424 0.000 0.807 596 L CB 0.858 43.093 42.059 0.293 0.000 1.209 596 L HN 0.245 nan 8.230 nan 0.000 0.423 597 D N 3.464 124.032 120.400 0.281 0.000 2.542 597 D HA 0.333 4.974 4.640 0.002 0.000 0.252 597 D C 0.591 176.794 176.300 -0.162 0.000 1.222 597 D CA -0.071 53.978 54.000 0.081 0.000 0.895 597 D CB 2.238 43.151 40.800 0.187 0.000 1.207 597 D HN 0.626 nan 8.370 nan 0.000 0.558 598 A N 4.402 127.051 122.820 -0.285 0.000 2.032 598 A HA -0.207 4.115 4.320 0.002 0.000 0.221 598 A C 1.874 179.047 177.584 -0.684 0.000 1.165 598 A CA 1.217 52.845 52.037 -0.682 0.000 0.645 598 A CB -0.230 18.554 19.000 -0.360 0.000 0.807 598 A HN 0.663 nan 8.150 nan 0.000 0.453 599 R N -1.389 118.892 120.500 -0.365 0.000 2.285 599 R HA 0.019 4.360 4.340 0.002 0.000 0.213 599 R C 1.250 177.395 176.300 -0.258 0.000 1.068 599 R CA 0.813 56.761 56.100 -0.253 0.000 1.004 599 R CB -0.261 29.958 30.300 -0.134 0.000 0.873 599 R HN 0.468 nan 8.270 nan 0.000 0.467 600 I N -0.365 119.988 120.570 -0.362 0.000 3.226 600 I HA -0.144 4.027 4.170 0.002 0.000 0.277 600 I C 0.880 176.909 176.117 -0.146 0.000 1.243 600 I CA 0.801 61.901 61.300 -0.333 0.000 1.459 600 I CB 0.313 37.916 38.000 -0.661 0.000 1.093 600 I HN 0.191 nan 8.210 nan 0.000 0.453 601 Y N -4.636 115.621 120.300 -0.071 0.000 2.729 601 Y HA 0.415 4.966 4.550 0.002 0.000 0.266 601 Y C 1.593 177.499 175.900 0.010 0.000 1.064 601 Y CA -0.355 57.747 58.100 0.002 0.000 1.251 601 Y CB -1.076 37.395 38.460 0.018 0.000 1.379 601 Y HN -0.165 nan 8.280 nan 0.000 0.569 602 S N 0.928 116.478 115.700 -0.250 0.000 2.603 602 S HA 0.010 4.481 4.470 0.002 0.000 0.229 602 S C -0.095 174.500 174.600 -0.008 0.000 0.972 602 S CA 1.046 59.185 58.200 -0.102 0.000 0.935 602 S CB -0.688 62.387 63.200 -0.209 0.000 0.769 602 S HN 0.817 nan 8.310 nan 0.000 0.536 603 D N -2.119 118.289 120.400 0.014 0.000 2.736 603 D HA 0.335 4.976 4.640 0.002 0.000 0.223 603 D C -2.709 173.623 176.300 0.053 0.000 1.231 603 D CA -1.673 52.343 54.000 0.027 0.000 0.818 603 D CB 1.127 41.931 40.800 0.007 0.000 1.587 603 D HN -0.333 nan 8.370 nan 0.000 0.463 604 P HA -0.209 nan 4.420 nan 0.000 0.217 604 P C 1.473 178.813 177.300 0.067 0.000 1.158 604 P CA 0.644 63.779 63.100 0.059 0.000 0.887 604 P CB 0.135 31.859 31.700 0.040 0.000 0.792 605 L N -0.913 120.343 121.223 0.055 0.000 2.093 605 L HA -0.092 4.249 4.340 0.002 0.000 0.208 605 L C 2.099 179.017 176.870 0.080 0.000 1.085 605 L CA 2.273 57.150 54.840 0.062 0.000 0.755 605 L CB -1.666 40.422 42.059 0.049 0.000 0.904 605 L HN -0.067 nan 8.230 nan 0.000 0.435 606 A N -0.199 122.664 122.820 0.071 0.000 1.877 606 A HA -0.248 4.074 4.320 0.002 0.000 0.216 606 A C 2.211 179.885 177.584 0.149 0.000 1.186 606 A CA 1.894 53.978 52.037 0.078 0.000 0.620 606 A CB -0.806 18.207 19.000 0.021 0.000 0.822 606 A HN 0.433 nan 8.150 nan 0.000 0.443 607 L N -0.023 121.296 121.223 0.160 0.000 2.056 607 L HA -0.092 4.249 4.340 0.002 0.000 0.207 607 L C 2.322 179.319 176.870 0.213 0.000 1.078 607 L CA 2.505 57.483 54.840 0.229 0.000 0.749 607 L CB -0.527 41.654 42.059 0.203 0.000 0.901 607 L HN 0.455 nan 8.230 nan 0.000 0.433 608 K N -0.306 120.185 120.400 0.151 0.000 2.063 608 K HA -0.234 4.087 4.320 0.002 0.000 0.208 608 K C 1.924 178.608 176.600 0.140 0.000 1.048 608 K CA 2.002 58.364 56.287 0.125 0.000 0.928 608 K CB -0.131 32.425 32.500 0.094 0.000 0.713 608 K HN 0.513 nan 8.250 nan 0.000 0.442 609 E N -0.422 119.874 120.200 0.159 0.000 2.047 609 E HA -0.178 4.173 4.350 0.002 0.000 0.191 609 E C 1.893 178.639 176.600 0.243 0.000 0.987 609 E CA 1.159 57.664 56.400 0.176 0.000 0.799 609 E CB -0.212 29.585 29.700 0.161 0.000 0.752 609 E HN 0.268 nan 8.360 nan 0.000 0.449 610 F N 2.107 122.128 119.950 0.119 0.000 2.216 610 F HA -0.145 4.383 4.527 0.002 0.000 0.300 610 F C 1.875 177.772 175.800 0.163 0.000 1.085 610 F CA 1.351 59.439 58.000 0.147 0.000 1.326 610 F CB 0.080 39.150 39.000 0.117 0.000 1.027 610 F HN -0.178 nan 8.300 nan 0.000 0.497 611 K N -0.112 120.337 120.400 0.081 0.000 2.097 611 K HA -0.206 4.115 4.320 0.002 0.000 0.205 611 K C 2.077 178.657 176.600 -0.034 0.000 1.050 611 K CA 1.547 57.825 56.287 -0.015 0.000 0.938 611 K CB -0.278 32.267 32.500 0.075 0.000 0.718 611 K HN 0.351 nan 8.250 nan 0.000 0.442 612 E N -0.101 120.120 120.200 0.035 0.000 2.150 612 E HA -0.164 4.188 4.350 0.002 0.000 0.193 612 E C 1.652 178.250 176.600 -0.004 0.000 0.985 612 E CA 0.622 57.044 56.400 0.037 0.000 0.814 612 E CB 0.024 29.774 29.700 0.084 0.000 0.752 612 E HN 0.201 nan 8.360 nan 0.000 0.466 613 F N 0.672 120.526 119.950 -0.159 0.000 2.128 613 F HA -0.014 4.514 4.527 0.002 0.000 0.295 613 F C 2.024 177.609 175.800 -0.357 0.000 1.100 613 F CA 1.402 59.270 58.000 -0.221 0.000 1.260 613 F CB -0.315 38.560 39.000 -0.208 0.000 1.009 613 F HN 0.008 nan 8.300 nan 0.000 0.476 614 A N 0.178 122.693 122.820 -0.509 0.000 2.015 614 A HA 0.045 4.366 4.320 0.002 0.000 0.219 614 A C 2.236 179.707 177.584 -0.188 0.000 1.163 614 A CA 1.284 52.973 52.037 -0.579 0.000 0.646 614 A CB -1.405 17.178 19.000 -0.695 0.000 0.806 614 A HN 0.438 nan 8.150 nan 0.000 0.448 615 A N -1.442 121.294 122.820 -0.140 0.000 2.168 615 A HA 0.362 4.683 4.320 0.002 0.000 0.215 615 A C 1.876 179.400 177.584 -0.099 0.000 1.152 615 A CA 1.280 53.292 52.037 -0.041 0.000 0.716 615 A CB -1.056 17.943 19.000 -0.001 0.000 0.794 615 A HN 1.870 nan 8.150 nan 0.000 0.465 616 G N -0.656 108.003 108.800 -0.235 0.000 2.179 616 G HA2 -0.296 3.665 3.960 0.002 0.000 0.257 616 G HA3 -0.296 3.665 3.960 0.002 0.000 0.257 616 G C 0.544 175.355 174.900 -0.149 0.000 1.010 616 G CA 0.512 45.456 45.100 -0.261 0.000 0.736 616 G HN 0.608 nan 8.290 nan 0.000 0.513 617 R N -0.310 120.131 120.500 -0.099 0.000 2.586 617 R HA 0.382 4.723 4.340 0.002 0.000 0.306 617 R C 0.725 177.034 176.300 0.014 0.000 1.079 617 R CA 0.355 56.440 56.100 -0.026 0.000 1.083 617 R CB 0.509 30.809 30.300 0.000 0.000 1.306 617 R HN 0.443 nan 8.270 nan 0.000 0.567 618 K N 0.000 120.403 120.400 0.004 0.000 2.780 618 K HA 0.000 4.321 4.320 0.002 0.000 0.191 618 K CA 0.000 56.361 56.287 0.124 0.000 0.838 618 K CB 0.000 32.628 32.500 0.213 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543