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 2ihw_1_F DATA FIRST_RESID 188 DATA SEQUENCE GKDRTEPVKG FHKAMVKTMS AALKIPHFGY CDEVDLTELV KLREELKPIA DATA SEQUENCE FARGIKLSFM PFFLKAASLG LLQFPILNAS VDENCQNITY KASHNIGIAM DATA SEQUENCE DTEQGLIVPN VKNVQIRSIF EIATELNRLQ KLGSAGQLST NDLIGGTFTL DATA SEQUENCE SNIGSIGGTY AKPVILPPEV AIGALGTIKA LPRFNEKGEV CKAQIMNVSW DATA SEQUENCE SADHRIIDGA TVSRFSNLWK SYLENPAFML LDLK 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 188 G HA2 0.000 nan 3.960 nan 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G C 0.000 174.900 174.900 -0.000 0.000 0.946 188 G CA 0.000 45.100 45.100 0.001 0.000 0.502 189 K N 0.187 120.586 120.400 -0.000 0.000 2.197 189 K HA 0.520 4.840 4.320 -0.000 0.000 0.247 189 K C -1.673 174.925 176.600 -0.002 0.000 1.077 189 K CA -0.946 55.340 56.287 -0.001 0.000 0.882 189 K CB 1.050 33.550 32.500 -0.001 0.000 1.396 189 K HN -0.009 nan 8.250 nan 0.000 0.482 190 D N 2.092 122.490 120.400 -0.003 0.000 2.346 190 D HA 0.073 4.713 4.640 -0.000 0.000 0.260 190 D C -0.435 175.863 176.300 -0.003 0.000 1.252 190 D CA 0.340 54.337 54.000 -0.003 0.000 0.895 190 D CB 0.363 41.160 40.800 -0.004 0.000 1.097 190 D HN 0.184 nan 8.370 nan 0.000 0.489 191 R N 1.944 122.442 120.500 -0.003 0.000 2.255 191 R HA 0.376 4.715 4.340 -0.000 0.000 0.326 191 R C -0.695 175.602 176.300 -0.005 0.000 0.986 191 R CA -0.374 55.725 56.100 -0.003 0.000 0.847 191 R CB 0.668 30.967 30.300 -0.000 0.000 1.111 191 R HN 0.244 nan 8.270 nan 0.000 0.452 192 T N 3.693 118.243 114.554 -0.006 0.000 2.859 192 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 192 T C -1.033 173.662 174.700 -0.008 0.000 1.005 192 T CA -0.615 61.480 62.100 -0.008 0.000 1.025 192 T CB 1.333 70.197 68.868 -0.008 0.000 0.977 192 T HN 0.606 nan 8.240 nan 0.000 0.458 193 E N 2.815 123.009 120.200 -0.011 0.000 2.677 193 E HA 0.235 4.585 4.350 -0.000 0.000 0.330 193 E C -2.727 173.862 176.600 -0.018 0.000 0.933 193 E CA -1.295 55.097 56.400 -0.013 0.000 0.797 193 E CB 1.135 30.829 29.700 -0.009 0.000 1.326 193 E HN 0.363 nan 8.360 nan 0.000 0.404 194 P HA -0.061 nan 4.420 nan 0.000 0.263 194 P C -0.345 176.934 177.300 -0.034 0.000 1.162 194 P CA -0.039 63.044 63.100 -0.029 0.000 0.758 194 P CB 0.287 31.966 31.700 -0.035 0.000 0.773 195 V N 4.622 124.520 119.914 -0.028 0.000 2.458 195 V HA -0.080 4.039 4.120 -0.000 0.000 0.287 195 V C 1.302 177.361 176.094 -0.058 0.000 1.009 195 V CA 0.234 62.522 62.300 -0.020 0.000 1.091 195 V CB -0.623 31.197 31.823 -0.004 0.000 0.960 195 V HN 0.531 nan 8.190 nan 0.000 0.476 196 K N 3.886 124.229 120.400 -0.095 0.000 2.457 196 K HA 0.014 4.334 4.320 -0.000 0.000 0.269 196 K C 1.537 177.907 176.600 -0.383 0.000 0.969 196 K CA 0.534 56.632 56.287 -0.315 0.000 0.921 196 K CB 0.153 32.299 32.500 -0.590 0.000 0.940 196 K HN 0.795 nan 8.250 nan 0.000 0.517 197 G N 1.556 110.068 108.800 -0.480 0.000 2.433 197 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 197 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 197 G C 1.255 176.029 174.900 -0.210 0.000 1.186 197 G CA 0.940 45.872 45.100 -0.281 0.000 0.779 197 G HN 0.724 nan 8.290 nan 0.000 0.543 198 F N -0.327 119.544 119.950 -0.132 0.000 2.365 198 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 198 F C 2.208 177.899 175.800 -0.181 0.000 1.090 198 F CA 1.025 58.922 58.000 -0.173 0.000 1.408 198 F CB -0.655 38.209 39.000 -0.227 0.000 1.060 198 F HN 0.216 nan 8.300 nan 0.000 0.534 199 H N 0.613 119.787 119.070 0.173 0.000 2.547 199 H HA 0.074 4.630 4.556 -0.000 0.000 0.272 199 H C 1.633 176.994 175.328 0.056 0.000 0.989 199 H CA 0.504 56.638 56.048 0.144 0.000 1.214 199 H CB -0.026 29.791 29.762 0.093 0.000 1.389 199 H HN 0.315 nan 8.280 nan 0.000 0.577 200 K N 0.542 121.001 120.400 0.100 0.000 2.211 200 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 200 K C 2.365 179.003 176.600 0.064 0.000 1.050 200 K CA 0.695 57.017 56.287 0.059 0.000 0.945 200 K CB 0.078 32.589 32.500 0.019 0.000 0.732 200 K HN 0.233 nan 8.250 nan 0.000 0.451 201 A N 1.937 124.803 122.820 0.078 0.000 1.883 201 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 201 A C 2.186 179.812 177.584 0.070 0.000 1.186 201 A CA 1.774 53.852 52.037 0.069 0.000 0.624 201 A CB -0.509 18.536 19.000 0.074 0.000 0.822 201 A HN 0.317 nan 8.150 nan 0.000 0.444 202 M N -0.382 119.277 119.600 0.098 0.000 2.117 202 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 202 M C 1.897 178.231 176.300 0.056 0.000 1.065 202 M CA 1.776 57.125 55.300 0.081 0.000 1.114 202 M CB -0.214 32.451 32.600 0.109 0.000 1.361 202 M HN 0.199 nan 8.290 nan 0.000 0.408 203 V N 0.990 120.939 119.914 0.058 0.000 2.287 203 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 203 V C 2.354 178.464 176.094 0.027 0.000 1.053 203 V CA 2.404 64.725 62.300 0.034 0.000 1.027 203 V CB -1.021 30.821 31.823 0.031 0.000 0.646 203 V HN 0.578 nan 8.190 nan 0.000 0.447 204 K N -0.275 120.143 120.400 0.031 0.000 2.001 204 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 204 K C 2.253 178.869 176.600 0.026 0.000 1.048 204 K CA 2.038 58.340 56.287 0.025 0.000 0.932 204 K CB -0.488 32.028 32.500 0.026 0.000 0.715 204 K HN 0.416 nan 8.250 nan 0.000 0.437 205 T N 1.556 116.129 114.554 0.031 0.000 2.652 205 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 205 T C 1.826 176.544 174.700 0.030 0.000 1.039 205 T CA 1.754 63.873 62.100 0.031 0.000 1.153 205 T CB -0.090 68.799 68.868 0.034 0.000 0.863 205 T HN 0.215 nan 8.240 nan 0.000 0.428 206 M N 1.128 120.743 119.600 0.026 0.000 2.175 206 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 206 M C 2.592 178.900 176.300 0.014 0.000 1.063 206 M CA 1.143 56.453 55.300 0.018 0.000 1.119 206 M CB -1.414 31.190 32.600 0.007 0.000 1.377 206 M HN 0.137 nan 8.290 nan 0.000 0.415 207 S N 1.066 116.775 115.700 0.015 0.000 2.399 207 S HA -0.044 4.425 4.470 -0.000 0.000 0.231 207 S C 2.085 176.697 174.600 0.020 0.000 1.022 207 S CA 1.242 59.449 58.200 0.012 0.000 0.983 207 S CB -0.309 62.898 63.200 0.011 0.000 0.803 207 S HN 0.578 nan 8.310 nan 0.000 0.480 208 A N 1.367 124.202 122.820 0.025 0.000 1.969 208 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 208 A C 2.295 179.906 177.584 0.045 0.000 1.169 208 A CA 1.387 53.442 52.037 0.030 0.000 0.635 208 A CB -0.863 18.153 19.000 0.027 0.000 0.810 208 A HN 0.498 nan 8.150 nan 0.000 0.445 209 A N 0.020 122.875 122.820 0.058 0.000 2.070 209 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 209 A C 1.891 179.543 177.584 0.114 0.000 1.159 209 A CA 1.243 53.346 52.037 0.110 0.000 0.656 209 A CB -0.662 18.408 19.000 0.118 0.000 0.800 209 A HN 0.502 nan 8.150 nan 0.000 0.453 210 L N -1.029 120.224 121.223 0.050 0.000 2.551 210 L HA -0.149 4.191 4.340 -0.000 0.000 0.230 210 L C 1.798 178.702 176.870 0.056 0.000 1.163 210 L CA 1.070 55.931 54.840 0.035 0.000 0.826 210 L CB -0.334 41.732 42.059 0.012 0.000 0.943 210 L HN 0.364 nan 8.230 nan 0.000 0.452 211 K N 0.031 120.471 120.400 0.066 0.000 2.374 211 K HA 0.269 4.588 4.320 -0.000 0.000 0.196 211 K C 0.307 176.948 176.600 0.069 0.000 1.023 211 K CA 0.128 56.447 56.287 0.054 0.000 1.103 211 K CB 0.614 33.135 32.500 0.036 0.000 0.848 211 K HN 0.252 nan 8.250 nan 0.000 0.528 212 I N 2.966 123.606 120.570 0.117 0.000 2.312 212 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 212 I C -2.497 173.745 176.117 0.208 0.000 1.008 212 I CA -2.657 58.709 61.300 0.110 0.000 1.226 212 I CB 1.288 39.318 38.000 0.050 0.000 1.371 212 I HN -0.315 nan 8.210 nan 0.000 0.468 213 P HA 0.065 nan 4.420 nan 0.000 0.269 213 P C -0.945 176.489 177.300 0.223 0.000 1.263 213 P CA -0.005 63.207 63.100 0.186 0.000 0.813 213 P CB -0.065 31.711 31.700 0.126 0.000 0.868 214 H N 2.825 121.960 119.070 0.109 0.000 2.819 214 H HA 0.255 4.811 4.556 -0.000 0.000 0.303 214 H C -0.303 175.149 175.328 0.207 0.000 1.058 214 H CA 0.012 56.134 56.048 0.124 0.000 1.471 214 H CB -0.219 29.579 29.762 0.060 0.000 1.480 214 H HN 0.298 nan 8.280 nan 0.000 0.517 215 F N 2.619 122.663 119.950 0.156 0.000 2.404 215 F HA 0.553 5.080 4.527 -0.000 0.000 0.339 215 F C 0.481 176.367 175.800 0.144 0.000 1.105 215 F CA -0.832 57.272 58.000 0.172 0.000 1.087 215 F CB 1.137 40.234 39.000 0.162 0.000 1.143 215 F HN 0.530 nan 8.300 nan 0.000 0.491 216 G N 4.872 113.284 108.800 -0.647 0.000 2.415 216 G HA2 0.470 4.430 3.960 -0.000 0.000 0.327 216 G HA3 0.470 4.430 3.960 -0.000 0.000 0.327 216 G C -2.500 172.035 174.900 -0.609 0.000 1.182 216 G CA -0.522 44.331 45.100 -0.411 0.000 0.924 216 G HN 0.724 nan 8.290 nan 0.000 0.470 217 Y N 1.159 121.272 120.300 -0.312 0.000 2.421 217 Y HA 0.611 5.160 4.550 -0.000 0.000 0.339 217 Y C -0.602 175.332 175.900 0.058 0.000 0.996 217 Y CA -1.294 56.728 58.100 -0.130 0.000 1.046 217 Y CB 1.405 39.904 38.460 0.064 0.000 1.226 217 Y HN 0.691 nan 8.280 nan 0.000 0.445 218 C N 4.122 123.164 119.300 -0.430 0.000 2.971 218 C HA 0.802 5.262 4.460 -0.000 0.000 0.310 218 C C -1.006 173.804 174.990 -0.300 0.000 1.285 218 C CA -0.539 58.352 59.018 -0.212 0.000 1.593 218 C CB 1.974 29.604 27.740 -0.183 0.000 2.076 218 C HN 0.920 nan 8.230 nan 0.000 0.472 219 D N -0.593 119.836 120.400 0.049 0.000 2.665 219 D HA 0.412 5.052 4.640 -0.000 0.000 0.287 219 D C -1.534 174.865 176.300 0.164 0.000 1.266 219 D CA -0.311 53.740 54.000 0.086 0.000 0.830 219 D CB 1.604 42.504 40.800 0.166 0.000 1.356 219 D HN 0.803 nan 8.370 nan 0.000 0.437 220 E N -0.160 120.108 120.200 0.113 0.000 2.207 220 E HA 0.609 4.959 4.350 -0.000 0.000 0.270 220 E C -1.379 175.249 176.600 0.048 0.000 0.927 220 E CA -0.938 55.487 56.400 0.042 0.000 0.799 220 E CB 2.295 32.002 29.700 0.012 0.000 1.172 220 E HN 0.092 nan 8.360 nan 0.000 0.404 221 V N 2.331 122.248 119.914 0.005 0.000 2.577 221 V HA 0.252 4.372 4.120 -0.000 0.000 0.303 221 V C -1.462 174.603 176.094 -0.048 0.000 1.042 221 V CA -0.781 61.519 62.300 -0.000 0.000 0.872 221 V CB 1.756 33.581 31.823 0.004 0.000 0.998 221 V HN 0.880 nan 8.190 nan 0.000 0.423 222 D N 5.543 125.915 120.400 -0.046 0.000 2.339 222 D HA 0.261 4.901 4.640 -0.000 0.000 0.241 222 D C 0.516 176.774 176.300 -0.071 0.000 1.183 222 D CA 0.083 54.049 54.000 -0.056 0.000 0.859 222 D CB 1.318 42.094 40.800 -0.040 0.000 1.067 222 D HN 0.621 nan 8.370 nan 0.000 0.484 223 L N 3.169 124.347 121.223 -0.075 0.000 2.728 223 L HA 0.034 4.374 4.340 -0.000 0.000 0.238 223 L C 1.949 178.787 176.870 -0.053 0.000 1.143 223 L CA -0.048 54.749 54.840 -0.071 0.000 0.937 223 L CB 0.154 42.158 42.059 -0.091 0.000 1.225 223 L HN 0.360 nan 8.230 nan 0.000 0.507 224 T N -0.302 114.221 114.554 -0.051 0.000 2.685 224 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 224 T C 1.730 176.409 174.700 -0.034 0.000 1.034 224 T CA 1.474 63.552 62.100 -0.037 0.000 1.149 224 T CB 0.004 68.850 68.868 -0.036 0.000 0.860 224 T HN 0.278 nan 8.240 nan 0.000 0.449 225 E N 0.795 120.964 120.200 -0.051 0.000 2.015 225 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 225 E C 2.314 178.870 176.600 -0.073 0.000 0.991 225 E CA 0.519 56.882 56.400 -0.061 0.000 0.802 225 E CB -0.692 28.958 29.700 -0.083 0.000 0.759 225 E HN 0.367 nan 8.360 nan 0.000 0.447 226 L N 0.982 122.154 121.223 -0.085 0.000 2.089 226 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 226 L C 2.351 179.181 176.870 -0.067 0.000 1.079 226 L CA 1.268 56.031 54.840 -0.130 0.000 0.758 226 L CB -0.240 41.765 42.059 -0.089 0.000 0.891 226 L HN 0.030 nan 8.230 nan 0.000 0.433 227 V N -0.258 119.702 119.914 0.076 0.000 2.307 227 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 227 V C 2.532 178.630 176.094 0.008 0.000 1.045 227 V CA 2.009 64.397 62.300 0.145 0.000 1.024 227 V CB -0.652 31.252 31.823 0.134 0.000 0.651 227 V HN 0.469 nan 8.190 nan 0.000 0.449 228 K N -0.072 120.319 120.400 -0.016 0.000 2.074 228 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 228 K C 2.224 178.791 176.600 -0.055 0.000 1.048 228 K CA 1.867 58.136 56.287 -0.029 0.000 0.926 228 K CB -0.240 32.243 32.500 -0.028 0.000 0.713 228 K HN 0.417 nan 8.250 nan 0.000 0.444 229 L N 0.752 121.920 121.223 -0.091 0.000 2.093 229 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 229 L C 2.773 179.557 176.870 -0.143 0.000 1.085 229 L CA 1.102 55.872 54.840 -0.117 0.000 0.755 229 L CB -0.218 41.738 42.059 -0.172 0.000 0.904 229 L HN 0.174 nan 8.230 nan 0.000 0.435 230 R N -0.558 119.802 120.500 -0.233 0.000 2.092 230 R HA -0.162 4.178 4.340 -0.000 0.000 0.231 230 R C 2.072 178.295 176.300 -0.128 0.000 1.119 230 R CA 1.223 57.171 56.100 -0.253 0.000 0.970 230 R CB 0.000 29.983 30.300 -0.529 0.000 0.864 230 R HN 0.346 nan 8.270 nan 0.000 0.440 231 E N 0.822 120.967 120.200 -0.092 0.000 2.106 231 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 231 E C 1.739 178.321 176.600 -0.030 0.000 0.984 231 E CA 1.617 57.985 56.400 -0.052 0.000 0.806 231 E CB -0.041 29.639 29.700 -0.032 0.000 0.750 231 E HN 0.653 nan 8.360 nan 0.000 0.458 232 E N 0.207 120.392 120.200 -0.025 0.000 2.285 232 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 232 E C 2.253 178.857 176.600 0.006 0.000 0.997 232 E CA 0.320 56.715 56.400 -0.009 0.000 0.845 232 E CB -0.235 29.460 29.700 -0.007 0.000 0.782 232 E HN 0.189 nan 8.360 nan 0.000 0.491 233 L N 0.806 122.035 121.223 0.010 0.000 2.095 233 L HA -0.052 4.288 4.340 -0.000 0.000 0.204 233 L C 2.648 179.548 176.870 0.048 0.000 1.080 233 L CA 0.623 55.489 54.840 0.043 0.000 0.759 233 L CB -0.226 41.888 42.059 0.091 0.000 0.914 233 L HN 0.010 nan 8.230 nan 0.000 0.439 234 K N 0.312 120.728 120.400 0.027 0.000 2.071 234 K HA -0.227 4.093 4.320 -0.000 0.000 0.217 234 K C -0.483 176.169 176.600 0.086 0.000 1.054 234 K CA 2.326 58.638 56.287 0.041 0.000 0.937 234 K CB -1.509 30.989 32.500 -0.003 0.000 0.719 234 K HN 0.270 nan 8.250 nan 0.000 0.454 235 P HA -0.100 nan 4.420 nan 0.000 0.222 235 P C 1.618 178.990 177.300 0.120 0.000 1.147 235 P CA 1.172 64.332 63.100 0.100 0.000 0.790 235 P CB -0.081 31.649 31.700 0.050 0.000 0.780 236 I N -0.224 120.393 120.570 0.078 0.000 2.333 236 I HA -0.128 4.042 4.170 -0.000 0.000 0.246 236 I C 2.546 178.700 176.117 0.061 0.000 1.106 236 I CA 1.071 62.398 61.300 0.045 0.000 1.411 236 I CB -0.678 37.331 38.000 0.014 0.000 1.082 236 I HN -0.094 nan 8.210 nan 0.000 0.420 237 A N 0.837 123.721 122.820 0.107 0.000 1.877 237 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 237 A C 2.237 179.918 177.584 0.162 0.000 1.186 237 A CA 1.551 53.684 52.037 0.159 0.000 0.620 237 A CB -0.986 18.108 19.000 0.157 0.000 0.822 237 A HN 0.441 nan 8.150 nan 0.000 0.443 238 F N 0.825 120.799 119.950 0.040 0.000 2.113 238 F HA 0.010 4.537 4.527 -0.000 0.000 0.297 238 F C 2.569 178.386 175.800 0.029 0.000 1.103 238 F CA 1.185 59.204 58.000 0.031 0.000 1.248 238 F CB -0.454 38.555 39.000 0.015 0.000 0.999 238 F HN 0.273 nan 8.300 nan 0.000 0.475 239 A N 0.778 123.681 122.820 0.140 0.000 1.954 239 A HA -0.312 4.008 4.320 -0.000 0.000 0.222 239 A C 2.167 179.695 177.584 -0.095 0.000 1.199 239 A CA 2.304 54.353 52.037 0.019 0.000 0.657 239 A CB -0.903 18.121 19.000 0.039 0.000 0.823 239 A HN 0.537 nan 8.150 nan 0.000 0.463 240 R N -1.556 118.910 120.500 -0.057 0.000 2.335 240 R HA 0.259 4.599 4.340 -0.000 0.000 0.223 240 R C 1.103 177.384 176.300 -0.032 0.000 0.940 240 R CA 0.504 56.585 56.100 -0.032 0.000 1.086 240 R CB -0.169 30.140 30.300 0.015 0.000 1.073 240 R HN 0.825 nan 8.270 nan 0.000 0.504 241 G N 1.155 109.837 108.800 -0.196 0.000 2.132 241 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.234 241 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.234 241 G C -0.075 174.747 174.900 -0.130 0.000 0.989 241 G CA -0.340 44.609 45.100 -0.252 0.000 0.676 241 G HN 0.158 nan 8.290 nan 0.000 0.522 242 I N 0.476 121.023 120.570 -0.038 0.000 2.436 242 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 242 I C 0.346 176.506 176.117 0.073 0.000 1.010 242 I CA -1.412 59.898 61.300 0.018 0.000 1.098 242 I CB 1.613 39.640 38.000 0.045 0.000 1.266 242 I HN 0.026 nan 8.210 nan 0.000 0.434 243 K N 5.265 125.699 120.400 0.057 0.000 2.349 243 K HA 0.296 4.616 4.320 -0.000 0.000 0.288 243 K C -0.508 176.105 176.600 0.022 0.000 1.058 243 K CA -0.477 55.853 56.287 0.071 0.000 0.953 243 K CB 0.918 33.456 32.500 0.064 0.000 0.997 243 K HN 0.288 nan 8.250 nan 0.000 0.477 244 L N 3.487 124.725 121.223 0.024 0.000 2.277 244 L HA 0.186 4.526 4.340 -0.000 0.000 0.284 244 L C 0.188 177.030 176.870 -0.046 0.000 1.028 244 L CA 0.070 54.903 54.840 -0.013 0.000 0.835 244 L CB 0.754 42.826 42.059 0.021 0.000 1.215 244 L HN 0.707 nan 8.230 nan 0.000 0.425 245 S N 3.578 119.255 115.700 -0.039 0.000 2.598 245 S HA 0.352 4.822 4.470 -0.000 0.000 0.267 245 S C 0.897 175.439 174.600 -0.096 0.000 1.189 245 S CA -0.122 58.058 58.200 -0.034 0.000 1.010 245 S CB 0.105 63.348 63.200 0.072 0.000 1.084 245 S HN 0.473 nan 8.310 nan 0.000 0.541 246 F N -0.027 119.903 119.950 -0.033 0.000 2.743 246 F HA 0.236 4.762 4.527 -0.000 0.000 0.297 246 F C 2.358 177.801 175.800 -0.595 0.000 1.131 246 F CA -0.036 57.798 58.000 -0.276 0.000 1.426 246 F CB -0.223 38.494 39.000 -0.472 0.000 1.116 246 F HN 0.272 nan 8.300 nan 0.000 0.583 247 M N 0.436 120.014 119.600 -0.036 0.000 2.080 247 M HA -0.126 4.353 4.480 -0.000 0.000 0.260 247 M C -0.500 175.828 176.300 0.047 0.000 1.068 247 M CA 1.909 57.270 55.300 0.101 0.000 1.109 247 M CB -2.245 30.474 32.600 0.199 0.000 1.342 247 M HN -0.067 nan 8.290 nan 0.000 0.405 248 P HA -0.154 nan 4.420 nan 0.000 0.216 248 P C 1.435 178.613 177.300 -0.203 0.000 1.150 248 P CA 1.416 64.399 63.100 -0.195 0.000 0.843 248 P CB -0.292 31.160 31.700 -0.412 0.000 0.787 249 F N -2.206 117.685 119.950 -0.098 0.000 2.113 249 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 249 F C 2.128 178.014 175.800 0.144 0.000 1.103 249 F CA 1.067 59.036 58.000 -0.051 0.000 1.248 249 F CB -1.446 37.466 39.000 -0.147 0.000 0.999 249 F HN -0.172 nan 8.300 nan 0.000 0.475 250 F N -0.213 120.007 119.950 0.450 0.000 2.126 250 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 250 F C 2.196 178.359 175.800 0.605 0.000 1.096 250 F CA 0.633 58.973 58.000 0.567 0.000 1.255 250 F CB -1.514 37.852 39.000 0.609 0.000 0.997 250 F HN -0.077 nan 8.300 nan 0.000 0.479 251 L N 0.173 121.736 121.223 0.567 0.000 1.994 251 L HA -0.186 4.153 4.340 -0.000 0.000 0.208 251 L C 2.491 179.571 176.870 0.350 0.000 1.071 251 L CA 1.737 56.835 54.840 0.430 0.000 0.745 251 L CB -1.080 41.141 42.059 0.270 0.000 0.892 251 L HN -0.025 nan 8.230 nan 0.000 0.431 252 K N -0.453 120.082 120.400 0.224 0.000 2.063 252 K HA -0.141 4.178 4.320 -0.000 0.000 0.208 252 K C 1.998 178.710 176.600 0.186 0.000 1.048 252 K CA 1.587 57.962 56.287 0.148 0.000 0.928 252 K CB -0.488 32.039 32.500 0.046 0.000 0.713 252 K HN 0.323 nan 8.250 nan 0.000 0.442 253 A N 0.323 123.309 122.820 0.277 0.000 1.902 253 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 253 A C 2.354 180.283 177.584 0.575 0.000 1.181 253 A CA 1.945 54.156 52.037 0.290 0.000 0.623 253 A CB -1.057 18.026 19.000 0.138 0.000 0.818 253 A HN 0.400 nan 8.150 nan 0.000 0.443 254 A N -0.684 122.601 122.820 0.776 0.000 1.940 254 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 254 A C 2.486 180.239 177.584 0.281 0.000 1.176 254 A CA 2.334 54.707 52.037 0.561 0.000 0.631 254 A CB -0.952 18.375 19.000 0.544 0.000 0.814 254 A HN 0.577 nan 8.150 nan 0.000 0.446 255 S N -0.576 115.278 115.700 0.257 0.000 2.355 255 S HA -0.080 4.390 4.470 -0.000 0.000 0.222 255 S C 1.914 176.670 174.600 0.259 0.000 1.031 255 S CA 1.390 59.738 58.200 0.247 0.000 0.993 255 S CB -0.479 62.908 63.200 0.313 0.000 0.859 255 S HN 0.481 nan 8.310 nan 0.000 0.453 256 L N 0.909 122.244 121.223 0.187 0.000 2.131 256 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 256 L C 2.727 179.766 176.870 0.283 0.000 1.092 256 L CA 1.166 56.095 54.840 0.148 0.000 0.759 256 L CB -0.788 41.187 42.059 -0.140 0.000 0.903 256 L HN 0.479 nan 8.230 nan 0.000 0.435 257 G N -0.187 108.822 108.800 0.348 0.000 2.403 257 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 257 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 257 G C 1.598 176.777 174.900 0.465 0.000 1.154 257 G CA 0.265 45.615 45.100 0.418 0.000 0.784 257 G HN 0.240 nan 8.290 nan 0.000 0.538 258 L N 0.183 121.562 121.223 0.260 0.000 2.201 258 L HA 0.069 4.408 4.340 -0.000 0.000 0.212 258 L C 2.734 179.656 176.870 0.086 0.000 1.105 258 L CA 0.190 55.008 54.840 -0.036 0.000 0.775 258 L CB -0.313 41.371 42.059 -0.625 0.000 0.913 258 L HN 0.158 nan 8.230 nan 0.000 0.440 259 L N -0.546 120.813 121.223 0.228 0.000 2.187 259 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 259 L C 2.585 179.488 176.870 0.056 0.000 1.100 259 L CA 1.198 56.154 54.840 0.193 0.000 0.765 259 L CB -0.298 41.860 42.059 0.165 0.000 0.904 259 L HN 0.461 nan 8.230 nan 0.000 0.437 260 Q N -1.279 118.517 119.800 -0.007 0.000 2.394 260 Q HA 0.092 4.432 4.340 -0.000 0.000 0.218 260 Q C 0.022 175.658 176.000 -0.606 0.000 0.907 260 Q CA 0.585 56.213 55.803 -0.292 0.000 0.919 260 Q CB 0.503 29.032 28.738 -0.349 0.000 1.051 260 Q HN 0.337 nan 8.270 nan 0.000 0.538 261 F N 1.574 121.573 119.950 0.082 0.000 2.334 261 F HA 0.317 4.844 4.527 -0.000 0.000 0.343 261 F C -1.721 174.062 175.800 -0.029 0.000 1.136 261 F CA -2.215 55.798 58.000 0.022 0.000 1.237 261 F CB 1.178 40.183 39.000 0.008 0.000 1.525 261 F HN -0.050 nan 8.300 nan 0.000 0.528 262 P HA -0.046 nan 4.420 nan 0.000 0.233 262 P C 1.914 179.295 177.300 0.134 0.000 1.167 262 P CA 0.793 63.971 63.100 0.130 0.000 0.770 262 P CB 0.386 32.196 31.700 0.184 0.000 0.837 263 I N -0.760 119.896 120.570 0.143 0.000 2.567 263 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 263 I C 1.603 177.627 176.117 -0.154 0.000 1.184 263 I CA 1.048 62.325 61.300 -0.040 0.000 1.451 263 I CB -0.098 37.920 38.000 0.030 0.000 1.089 263 I HN -0.151 nan 8.210 nan 0.000 0.441 264 L N 0.081 121.207 121.223 -0.161 0.000 2.610 264 L HA -0.028 4.312 4.340 -0.000 0.000 0.232 264 L C 0.980 177.737 176.870 -0.188 0.000 1.149 264 L CA 0.392 55.083 54.840 -0.248 0.000 0.872 264 L CB -0.485 41.268 42.059 -0.511 0.000 0.992 264 L HN 0.215 nan 8.230 nan 0.000 0.447 265 N N 0.203 118.801 118.700 -0.170 0.000 2.328 265 N HA 0.260 5.000 4.740 -0.000 0.000 0.247 265 N C -0.112 175.360 175.510 -0.064 0.000 1.165 265 N CA -0.068 52.916 53.050 -0.110 0.000 0.873 265 N CB 0.474 38.877 38.487 -0.141 0.000 1.125 265 N HN 0.175 nan 8.380 nan 0.000 0.513 266 A N -1.049 121.692 122.820 -0.133 0.000 2.284 266 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 266 A C -0.084 177.423 177.584 -0.128 0.000 1.120 266 A CA -0.452 51.467 52.037 -0.197 0.000 0.900 266 A CB 1.048 19.776 19.000 -0.454 0.000 1.319 266 A HN 0.200 nan 8.150 nan 0.000 0.494 267 S N -1.944 113.682 115.700 -0.123 0.000 2.709 267 S HA 0.741 5.211 4.470 -0.000 0.000 0.302 267 S C -1.119 173.424 174.600 -0.094 0.000 1.127 267 S CA -0.452 57.698 58.200 -0.084 0.000 0.905 267 S CB 1.778 64.954 63.200 -0.041 0.000 1.151 267 S HN 0.749 nan 8.310 nan 0.000 0.510 268 V N 1.982 121.858 119.914 -0.064 0.000 2.876 268 V HA 0.391 4.510 4.120 -0.000 0.000 0.312 268 V C -0.787 175.289 176.094 -0.029 0.000 1.085 268 V CA -0.769 61.499 62.300 -0.054 0.000 0.945 268 V CB 2.243 34.032 31.823 -0.056 0.000 1.017 268 V HN 1.062 nan 8.190 nan 0.000 0.428 269 D N 2.558 122.946 120.400 -0.019 0.000 2.376 269 D HA 0.119 4.758 4.640 -0.000 0.000 0.281 269 D C 1.082 177.380 176.300 -0.004 0.000 1.215 269 D CA -0.139 53.856 54.000 -0.008 0.000 1.062 269 D CB 0.332 41.131 40.800 -0.002 0.000 1.124 269 D HN 0.341 nan 8.370 nan 0.000 0.550 270 E N -0.208 119.993 120.200 0.001 0.000 2.012 270 E HA -0.182 4.167 4.350 -0.000 0.000 0.197 270 E C 1.240 177.842 176.600 0.003 0.000 1.007 270 E CA 1.484 57.885 56.400 0.003 0.000 0.816 270 E CB -0.564 29.139 29.700 0.005 0.000 0.762 270 E HN 0.528 nan 8.360 nan 0.000 0.451 271 N N -1.412 117.290 118.700 0.003 0.000 2.235 271 N HA 0.059 4.799 4.740 -0.000 0.000 0.209 271 N C -0.370 175.141 175.510 0.002 0.000 1.122 271 N CA 0.378 53.431 53.050 0.004 0.000 0.845 271 N CB 0.357 38.847 38.487 0.005 0.000 1.004 271 N HN 0.160 nan 8.380 nan 0.000 0.499 272 C N 1.104 120.403 119.300 -0.002 0.000 4.674 272 C HA -0.134 4.325 4.460 -0.000 0.000 0.304 272 C C 1.202 176.191 174.990 -0.002 0.000 1.240 272 C CA 0.123 59.137 59.018 -0.006 0.000 2.187 272 C CB -2.051 25.685 27.740 -0.006 0.000 1.202 272 C HN 0.515 nan 8.230 nan 0.000 0.756 273 Q N -0.242 119.559 119.800 0.001 0.000 2.352 273 Q HA 0.168 4.508 4.340 -0.000 0.000 0.212 273 Q C 0.249 176.255 176.000 0.009 0.000 0.888 273 Q CA 0.709 56.516 55.803 0.005 0.000 0.934 273 Q CB 0.271 29.013 28.738 0.007 0.000 1.093 273 Q HN 0.934 nan 8.270 nan 0.000 0.523 274 N N 0.273 118.976 118.700 0.005 0.000 2.264 274 N HA 0.443 5.183 4.740 -0.000 0.000 0.288 274 N C -1.405 174.101 175.510 -0.007 0.000 1.094 274 N CA -0.451 52.607 53.050 0.012 0.000 0.817 274 N CB 2.119 40.619 38.487 0.021 0.000 1.604 274 N HN -0.081 nan 8.380 nan 0.000 0.473 275 I N 0.960 121.525 120.570 -0.007 0.000 2.385 275 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 275 I C -0.179 175.914 176.117 -0.039 0.000 0.988 275 I CA -0.372 60.875 61.300 -0.088 0.000 1.265 275 I CB 1.515 39.400 38.000 -0.193 0.000 1.388 275 I HN 0.444 nan 8.210 nan 0.000 0.480 276 T N 5.515 120.021 114.554 -0.080 0.000 2.821 276 T HA 0.356 4.706 4.350 -0.000 0.000 0.307 276 T C -0.575 174.099 174.700 -0.043 0.000 1.034 276 T CA -0.393 61.709 62.100 0.004 0.000 0.953 276 T CB -0.096 68.781 68.868 0.016 0.000 0.968 276 T HN 0.117 nan 8.240 nan 0.000 0.462 277 Y N 3.176 123.480 120.300 0.008 0.000 2.496 277 Y HA 0.185 4.735 4.550 -0.000 0.000 0.334 277 Y C 1.220 177.134 175.900 0.022 0.000 1.080 277 Y CA -0.416 57.691 58.100 0.012 0.000 1.355 277 Y CB 0.399 38.864 38.460 0.009 0.000 1.193 277 Y HN 0.212 nan 8.280 nan 0.000 0.523 278 K N 3.331 123.809 120.400 0.130 0.000 2.253 278 K HA 0.438 4.758 4.320 -0.000 0.000 0.277 278 K C 0.681 177.362 176.600 0.135 0.000 1.053 278 K CA -0.085 56.267 56.287 0.109 0.000 0.892 278 K CB 1.723 34.270 32.500 0.079 0.000 1.102 278 K HN 0.801 nan 8.250 nan 0.000 0.469 279 A N 3.305 126.186 122.820 0.102 0.000 1.873 279 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 279 A C 0.896 178.521 177.584 0.069 0.000 1.193 279 A CA 1.329 53.410 52.037 0.073 0.000 0.629 279 A CB -0.169 18.852 19.000 0.035 0.000 0.826 279 A HN 0.643 nan 8.150 nan 0.000 0.447 280 S N 0.000 115.745 115.700 0.075 0.000 2.565 280 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 280 S C -0.333 174.391 174.600 0.207 0.000 1.326 280 S CA -0.282 57.960 58.200 0.071 0.000 1.045 280 S CB 0.095 63.329 63.200 0.057 0.000 0.918 280 S HN 0.545 nan 8.310 nan 0.000 0.505 281 H N 2.721 121.813 119.070 0.036 0.000 2.818 281 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 281 H C -0.466 174.903 175.328 0.069 0.000 1.277 281 H CA -0.730 55.345 56.048 0.045 0.000 1.290 281 H CB 0.078 29.861 29.762 0.035 0.000 1.479 281 H HN 0.376 nan 8.280 nan 0.000 0.507 282 N N 4.624 123.438 118.700 0.190 0.000 2.589 282 N HA 0.181 4.921 4.740 -0.000 0.000 0.232 282 N C -0.339 175.271 175.510 0.165 0.000 1.015 282 N CA -0.201 52.936 53.050 0.145 0.000 0.931 282 N CB 1.164 39.714 38.487 0.104 0.000 1.150 282 N HN 0.518 nan 8.380 nan 0.000 0.512 283 I N 0.670 121.351 120.570 0.184 0.000 2.304 283 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 283 I C 1.264 177.481 176.117 0.167 0.000 1.018 283 I CA -0.887 60.553 61.300 0.234 0.000 1.260 283 I CB 1.042 39.230 38.000 0.313 0.000 1.390 283 I HN 0.255 nan 8.210 nan 0.000 0.475 284 G N 7.282 116.161 108.800 0.131 0.000 2.442 284 G HA2 0.438 4.398 3.960 -0.000 0.000 0.249 284 G HA3 0.438 4.398 3.960 -0.000 0.000 0.249 284 G C -0.274 174.673 174.900 0.079 0.000 1.263 284 G CA -0.384 44.764 45.100 0.080 0.000 0.846 284 G HN 0.416 nan 8.290 nan 0.000 0.555 285 I N 1.692 122.304 120.570 0.069 0.000 2.354 285 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 285 I C 0.669 176.812 176.117 0.044 0.000 1.007 285 I CA -1.593 59.748 61.300 0.069 0.000 1.167 285 I CB 0.724 38.769 38.000 0.075 0.000 1.320 285 I HN 0.513 nan 8.210 nan 0.000 0.458 286 A N 9.091 131.929 122.820 0.031 0.000 2.396 286 A HA 0.672 4.992 4.320 -0.000 0.000 0.279 286 A C 0.257 177.855 177.584 0.023 0.000 1.165 286 A CA -0.265 51.783 52.037 0.018 0.000 0.824 286 A CB 0.164 19.165 19.000 0.002 0.000 1.100 286 A HN 0.799 nan 8.150 nan 0.000 0.516 287 M N 1.105 120.718 119.600 0.022 0.000 2.658 287 M HA 0.688 5.168 4.480 -0.000 0.000 0.295 287 M C -1.678 174.631 176.300 0.015 0.000 1.248 287 M CA -0.839 54.473 55.300 0.020 0.000 0.843 287 M CB 2.141 34.754 32.600 0.022 0.000 1.749 287 M HN 0.325 nan 8.290 nan 0.000 0.464 288 D N 2.134 122.542 120.400 0.012 0.000 2.502 288 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 288 D C -0.674 175.626 176.300 -0.001 0.000 1.092 288 D CA 0.221 54.227 54.000 0.011 0.000 0.839 288 D CB 2.545 43.353 40.800 0.014 0.000 1.264 288 D HN 0.823 nan 8.370 nan 0.000 0.511 289 T N -1.755 112.791 114.554 -0.013 0.000 2.919 289 T HA 0.282 4.631 4.350 -0.000 0.000 0.282 289 T C 1.128 175.802 174.700 -0.044 0.000 1.020 289 T CA -0.721 61.355 62.100 -0.039 0.000 0.994 289 T CB 1.103 69.928 68.868 -0.071 0.000 1.180 289 T HN 0.327 nan 8.240 nan 0.000 0.566 290 E N -0.278 119.881 120.200 -0.069 0.000 2.501 290 E HA -0.150 4.200 4.350 -0.000 0.000 0.203 290 E C 1.147 177.646 176.600 -0.169 0.000 1.072 290 E CA 0.723 57.078 56.400 -0.074 0.000 0.885 290 E CB -0.310 29.346 29.700 -0.072 0.000 0.813 290 E HN 0.656 nan 8.360 nan 0.000 0.556 291 Q N 0.004 119.665 119.800 -0.232 0.000 2.171 291 Q HA 0.231 4.571 4.340 -0.000 0.000 0.218 291 Q C 0.392 176.340 176.000 -0.087 0.000 0.822 291 Q CA 0.105 55.633 55.803 -0.458 0.000 0.987 291 Q CB 1.563 29.883 28.738 -0.696 0.000 1.144 291 Q HN 0.364 nan 8.270 nan 0.000 0.494 292 G N 1.228 110.069 108.800 0.069 0.000 2.512 292 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.210 292 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.210 292 G C -1.114 173.832 174.900 0.076 0.000 1.295 292 G CA -0.680 44.513 45.100 0.156 0.000 0.934 292 G HN 0.151 nan 8.290 nan 0.000 0.554 293 L N 0.778 122.054 121.223 0.089 0.000 2.500 293 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 293 L C 0.293 177.187 176.870 0.040 0.000 1.149 293 L CA 0.272 55.144 54.840 0.053 0.000 0.897 293 L CB 0.110 42.200 42.059 0.052 0.000 1.178 293 L HN 0.694 nan 8.230 nan 0.000 0.473 294 I N 5.258 125.842 120.570 0.024 0.000 2.478 294 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 294 I C -1.162 174.966 176.117 0.018 0.000 1.042 294 I CA -0.598 60.711 61.300 0.017 0.000 1.067 294 I CB 1.747 39.748 38.000 0.002 0.000 1.233 294 I HN 0.284 nan 8.210 nan 0.000 0.431 295 V N 9.130 129.056 119.914 0.020 0.000 2.266 295 V HA 0.363 4.483 4.120 -0.000 0.000 0.266 295 V C -2.117 173.993 176.094 0.026 0.000 1.036 295 V CA -1.154 61.159 62.300 0.023 0.000 0.828 295 V CB 0.530 32.366 31.823 0.021 0.000 1.081 295 V HN 0.584 nan 8.190 nan 0.000 0.449 296 P HA 0.355 nan 4.420 nan 0.000 0.276 296 P C -0.998 176.327 177.300 0.041 0.000 1.261 296 P CA -0.344 62.773 63.100 0.029 0.000 0.800 296 P CB 1.268 32.981 31.700 0.022 0.000 1.066 297 N N -1.487 117.240 118.700 0.044 0.000 2.225 297 N HA 0.330 5.070 4.740 -0.000 0.000 0.298 297 N C -1.296 174.249 175.510 0.057 0.000 1.076 297 N CA -0.996 52.091 53.050 0.061 0.000 0.792 297 N CB 1.204 39.733 38.487 0.070 0.000 1.498 297 N HN -0.038 nan 8.380 nan 0.000 0.474 298 V N 2.213 122.169 119.914 0.071 0.000 2.439 298 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 298 V C 0.372 176.507 176.094 0.068 0.000 1.040 298 V CA -0.449 61.887 62.300 0.059 0.000 1.002 298 V CB 0.138 31.999 31.823 0.064 0.000 1.000 298 V HN 0.592 nan 8.190 nan 0.000 0.477 299 K N 4.600 125.029 120.400 0.048 0.000 2.412 299 K HA 0.118 4.437 4.320 -0.000 0.000 0.281 299 K C 0.535 177.164 176.600 0.048 0.000 1.027 299 K CA 0.107 56.423 56.287 0.048 0.000 0.989 299 K CB 0.019 32.537 32.500 0.030 0.000 0.935 299 K HN 0.737 nan 8.250 nan 0.000 0.475 300 N N 1.354 120.089 118.700 0.058 0.000 2.681 300 N HA -0.158 4.582 4.740 -0.000 0.000 0.259 300 N C 0.674 176.206 175.510 0.037 0.000 1.066 300 N CA 0.445 53.514 53.050 0.033 0.000 0.717 300 N CB -1.385 37.107 38.487 0.008 0.000 0.885 300 N HN 0.296 nan 8.380 nan 0.000 0.547 301 V N 0.566 120.534 119.914 0.090 0.000 2.548 301 V HA -0.255 3.864 4.120 -0.000 0.000 0.249 301 V C 2.515 178.643 176.094 0.056 0.000 1.055 301 V CA 2.094 64.451 62.300 0.094 0.000 1.065 301 V CB -0.141 31.780 31.823 0.164 0.000 0.681 301 V HN 0.599 nan 8.190 nan 0.000 0.462 302 Q N 1.716 121.513 119.800 -0.005 0.000 2.297 302 Q HA -0.175 4.164 4.340 -0.000 0.000 0.208 302 Q C 1.726 177.688 176.000 -0.063 0.000 0.981 302 Q CA 2.297 58.042 55.803 -0.097 0.000 0.876 302 Q CB -0.606 27.876 28.738 -0.426 0.000 0.921 302 Q HN 0.831 nan 8.270 nan 0.000 0.446 303 I N -3.116 117.428 120.570 -0.043 0.000 3.936 303 I HA 0.405 4.575 4.170 -0.000 0.000 0.330 303 I C 0.007 176.119 176.117 -0.008 0.000 1.509 303 I CA -0.729 60.554 61.300 -0.027 0.000 1.126 303 I CB 0.488 38.470 38.000 -0.030 0.000 1.115 303 I HN -0.165 nan 8.210 nan 0.000 0.424 304 R N 1.646 122.146 120.500 -0.000 0.000 2.711 304 R HA 0.511 4.851 4.340 -0.000 0.000 0.284 304 R C -0.022 176.280 176.300 0.004 0.000 0.968 304 R CA -0.487 55.615 56.100 0.003 0.000 0.924 304 R CB 2.228 32.527 30.300 -0.002 0.000 1.162 304 R HN 0.398 nan 8.270 nan 0.000 0.465 305 S N 0.995 116.704 115.700 0.015 0.000 2.614 305 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 305 S C 1.552 176.141 174.600 -0.017 0.000 1.303 305 S CA -0.639 57.572 58.200 0.018 0.000 1.000 305 S CB 0.656 63.897 63.200 0.068 0.000 0.935 305 S HN 0.608 nan 8.310 nan 0.000 0.551 306 I N 0.419 120.956 120.570 -0.055 0.000 2.151 306 I HA -0.171 3.998 4.170 -0.000 0.000 0.243 306 I C 2.210 178.250 176.117 -0.127 0.000 1.080 306 I CA 1.908 63.102 61.300 -0.176 0.000 1.339 306 I CB -0.419 37.382 38.000 -0.332 0.000 1.039 306 I HN 0.798 nan 8.210 nan 0.000 0.409 307 F N 1.727 121.588 119.950 -0.149 0.000 2.095 307 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 307 F C 2.408 178.155 175.800 -0.088 0.000 1.104 307 F CA 2.033 59.965 58.000 -0.114 0.000 1.232 307 F CB -0.466 38.489 39.000 -0.076 0.000 0.987 307 F HN 0.034 nan 8.300 nan 0.000 0.475 308 E N 0.354 120.459 120.200 -0.158 0.000 2.130 308 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 308 E C 2.251 178.703 176.600 -0.247 0.000 0.998 308 E CA 2.012 58.274 56.400 -0.230 0.000 0.806 308 E CB -0.310 29.368 29.700 -0.037 0.000 0.738 308 E HN 0.545 nan 8.360 nan 0.000 0.459 309 I N 0.253 120.714 120.570 -0.183 0.000 2.286 309 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 309 I C 2.393 178.404 176.117 -0.176 0.000 1.104 309 I CA 0.774 61.993 61.300 -0.136 0.000 1.397 309 I CB -0.193 37.752 38.000 -0.092 0.000 1.072 309 I HN 0.102 nan 8.210 nan 0.000 0.417 310 A N 0.309 122.978 122.820 -0.251 0.000 1.933 310 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 310 A C 2.370 179.796 177.584 -0.263 0.000 1.175 310 A CA 2.368 54.263 52.037 -0.236 0.000 0.628 310 A CB -1.027 17.826 19.000 -0.245 0.000 0.814 310 A HN 0.367 nan 8.150 nan 0.000 0.444 311 T N -0.381 113.923 114.554 -0.416 0.000 2.643 311 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 311 T C 1.931 176.511 174.700 -0.200 0.000 1.045 311 T CA 1.822 63.698 62.100 -0.373 0.000 1.155 311 T CB -0.285 68.263 68.868 -0.532 0.000 0.863 311 T HN 0.713 nan 8.240 nan 0.000 0.420 312 E N 1.024 121.124 120.200 -0.166 0.000 2.118 312 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 312 E C 2.071 178.634 176.600 -0.060 0.000 0.992 312 E CA 1.071 57.416 56.400 -0.092 0.000 0.804 312 E CB -0.578 29.081 29.700 -0.067 0.000 0.741 312 E HN 0.460 nan 8.360 nan 0.000 0.458 313 L N 0.301 121.488 121.223 -0.060 0.000 1.970 313 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 313 L C 2.302 179.154 176.870 -0.031 0.000 1.071 313 L CA 1.576 56.399 54.840 -0.028 0.000 0.751 313 L CB -0.938 41.111 42.059 -0.016 0.000 0.889 313 L HN 0.209 nan 8.230 nan 0.000 0.432 314 N N 0.009 118.678 118.700 -0.052 0.000 2.073 314 N HA -0.275 4.465 4.740 -0.000 0.000 0.199 314 N C 1.847 177.338 175.510 -0.032 0.000 1.023 314 N CA 1.716 54.741 53.050 -0.042 0.000 0.880 314 N CB -0.353 38.096 38.487 -0.064 0.000 1.052 314 N HN 0.230 nan 8.380 nan 0.000 0.449 315 R N 0.415 120.890 120.500 -0.042 0.000 2.061 315 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 315 R C 2.260 178.549 176.300 -0.018 0.000 1.140 315 R CA 0.992 57.073 56.100 -0.031 0.000 0.940 315 R CB -0.456 29.821 30.300 -0.038 0.000 0.839 315 R HN 0.188 nan 8.270 nan 0.000 0.429 316 L N 0.768 121.982 121.223 -0.015 0.000 2.051 316 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 316 L C 2.882 179.751 176.870 -0.001 0.000 1.076 316 L CA 1.606 56.443 54.840 -0.004 0.000 0.758 316 L CB -0.548 41.514 42.059 0.004 0.000 0.890 316 L HN 0.447 nan 8.230 nan 0.000 0.433 317 Q N -0.161 119.639 119.800 -0.000 0.000 2.016 317 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 317 Q C 2.299 178.298 176.000 -0.001 0.000 0.978 317 Q CA 1.597 57.402 55.803 0.003 0.000 0.833 317 Q CB 0.057 28.800 28.738 0.009 0.000 0.895 317 Q HN 0.198 nan 8.270 nan 0.000 0.427 318 K N 0.433 120.830 120.400 -0.005 0.000 2.044 318 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 318 K C 1.979 178.574 176.600 -0.008 0.000 1.049 318 K CA 1.002 57.285 56.287 -0.006 0.000 0.927 318 K CB -0.593 31.902 32.500 -0.009 0.000 0.713 318 K HN 0.054 nan 8.250 nan 0.000 0.443 319 L N -0.142 121.076 121.223 -0.009 0.000 1.955 319 L HA -0.091 4.248 4.340 -0.000 0.000 0.213 319 L C 2.288 179.152 176.870 -0.011 0.000 1.072 319 L CA 2.452 57.286 54.840 -0.009 0.000 0.755 319 L CB -1.585 40.469 42.059 -0.008 0.000 0.888 319 L HN 0.398 nan 8.230 nan 0.000 0.432 320 G N -1.142 107.652 108.800 -0.009 0.000 2.529 320 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 320 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 320 G C 1.448 176.336 174.900 -0.020 0.000 1.177 320 G CA 1.421 46.513 45.100 -0.012 0.000 0.773 320 G HN 0.548 nan 8.290 nan 0.000 0.573 321 S N -0.028 115.663 115.700 -0.014 0.000 2.803 321 S HA 0.522 4.992 4.470 -0.000 0.000 0.226 321 S C 1.364 175.951 174.600 -0.021 0.000 0.962 321 S CA 0.876 59.066 58.200 -0.017 0.000 0.968 321 S CB 0.213 63.409 63.200 -0.008 0.000 0.786 321 S HN 0.812 nan 8.310 nan 0.000 0.527 322 A N -0.065 122.741 122.820 -0.022 0.000 2.628 322 A HA 0.699 5.019 4.320 -0.000 0.000 0.267 322 A C 1.276 178.841 177.584 -0.031 0.000 1.159 322 A CA 0.035 52.057 52.037 -0.024 0.000 0.972 322 A CB -0.343 18.647 19.000 -0.016 0.000 1.211 322 A HN 1.444 nan 8.150 nan 0.000 0.576 323 G N 0.210 108.988 108.800 -0.037 0.000 2.246 323 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.273 323 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.273 323 G C 0.141 175.025 174.900 -0.027 0.000 1.055 323 G CA 0.549 45.624 45.100 -0.043 0.000 0.851 323 G HN 0.590 nan 8.290 nan 0.000 0.500 324 Q N -0.924 118.865 119.800 -0.020 0.000 2.115 324 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 324 Q C 0.706 176.701 176.000 -0.009 0.000 0.830 324 Q CA -0.315 55.481 55.803 -0.013 0.000 1.104 324 Q CB 0.907 29.638 28.738 -0.011 0.000 1.207 324 Q HN 0.573 nan 8.270 nan 0.000 0.464 325 L N 1.841 123.059 121.223 -0.008 0.000 2.397 325 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 325 L C 0.955 177.825 176.870 -0.001 0.000 1.148 325 L CA -0.117 54.721 54.840 -0.003 0.000 0.825 325 L CB 0.781 42.839 42.059 -0.001 0.000 1.117 325 L HN 0.148 nan 8.230 nan 0.000 0.456 326 S N 0.287 115.988 115.700 0.002 0.000 2.681 326 S HA 0.223 4.693 4.470 -0.000 0.000 0.270 326 S C 1.114 175.719 174.600 0.007 0.000 1.209 326 S CA -0.363 57.839 58.200 0.004 0.000 0.988 326 S CB 1.198 64.400 63.200 0.004 0.000 1.006 326 S HN 0.651 nan 8.310 nan 0.000 0.558 327 T N 1.493 116.052 114.554 0.009 0.000 2.665 327 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 327 T C 1.757 176.465 174.700 0.013 0.000 1.035 327 T CA 2.119 64.225 62.100 0.011 0.000 1.151 327 T CB -0.935 67.939 68.868 0.011 0.000 0.862 327 T HN 0.768 nan 8.240 nan 0.000 0.438 328 N N 1.219 119.926 118.700 0.012 0.000 2.104 328 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 328 N C 1.443 176.962 175.510 0.016 0.000 1.024 328 N CA 1.448 54.506 53.050 0.014 0.000 0.853 328 N CB -0.292 38.202 38.487 0.011 0.000 1.008 328 N HN 0.225 nan 8.380 nan 0.000 0.424 329 D N -0.446 119.962 120.400 0.014 0.000 2.221 329 D HA -0.125 4.514 4.640 -0.000 0.000 0.204 329 D C 1.394 177.706 176.300 0.020 0.000 0.982 329 D CA 0.658 54.668 54.000 0.016 0.000 0.857 329 D CB -0.012 40.795 40.800 0.011 0.000 0.934 329 D HN 0.290 nan 8.370 nan 0.000 0.475 330 L N 0.147 121.382 121.223 0.019 0.000 2.408 330 L HA 0.190 4.530 4.340 -0.000 0.000 0.215 330 L C 0.849 177.734 176.870 0.024 0.000 1.081 330 L CA 0.348 55.200 54.840 0.021 0.000 0.840 330 L CB -0.220 41.849 42.059 0.017 0.000 1.002 330 L HN -0.012 nan 8.230 nan 0.000 0.468 331 I N -3.435 117.149 120.570 0.024 0.000 2.783 331 I HA 0.697 4.867 4.170 -0.000 0.000 0.312 331 I C 1.250 177.386 176.117 0.031 0.000 0.988 331 I CA 0.026 61.341 61.300 0.026 0.000 1.182 331 I CB 0.919 38.933 38.000 0.022 0.000 1.368 331 I HN 0.158 nan 8.210 nan 0.000 0.511 332 G N 1.889 110.709 108.800 0.033 0.000 2.175 332 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.244 332 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.244 332 G C 0.605 175.535 174.900 0.051 0.000 0.982 332 G CA -0.219 44.904 45.100 0.039 0.000 0.641 332 G HN 1.361 nan 8.290 nan 0.000 0.527 333 G N 0.110 108.941 108.800 0.052 0.000 2.321 333 G HA2 0.463 4.422 3.960 -0.000 0.000 0.237 333 G HA3 0.463 4.422 3.960 -0.000 0.000 0.237 333 G C 1.117 176.062 174.900 0.075 0.000 1.282 333 G CA 1.222 46.362 45.100 0.067 0.000 0.886 333 G HN 1.355 nan 8.290 nan 0.000 0.528 334 T N -0.852 113.769 114.554 0.112 0.000 3.001 334 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 334 T C 0.050 174.866 174.700 0.193 0.000 1.040 334 T CA -0.022 62.149 62.100 0.119 0.000 0.985 334 T CB 0.174 69.111 68.868 0.115 0.000 1.011 334 T HN 0.576 nan 8.240 nan 0.000 0.509 335 F N 0.632 120.577 119.950 -0.009 0.000 2.725 335 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 335 F C -1.961 173.856 175.800 0.028 0.000 1.121 335 F CA -0.507 57.481 58.000 -0.019 0.000 0.978 335 F CB 1.510 40.482 39.000 -0.047 0.000 1.274 335 F HN -0.076 nan 8.300 nan 0.000 0.440 336 T N 5.697 119.977 114.554 -0.456 0.000 2.921 336 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 336 T C -1.033 173.496 174.700 -0.284 0.000 1.013 336 T CA -0.570 61.394 62.100 -0.226 0.000 0.990 336 T CB 1.572 70.355 68.868 -0.142 0.000 1.023 336 T HN 0.504 nan 8.240 nan 0.000 0.447 337 L N 1.797 122.989 121.223 -0.052 0.000 2.334 337 L HA 0.803 5.142 4.340 -0.000 0.000 0.272 337 L C 0.197 177.059 176.870 -0.014 0.000 1.020 337 L CA -0.857 53.973 54.840 -0.016 0.000 0.812 337 L CB 1.917 44.059 42.059 0.138 0.000 1.264 337 L HN 0.558 nan 8.230 nan 0.000 0.439 338 S N 1.249 116.918 115.700 -0.051 0.000 2.733 338 S HA 0.284 4.754 4.470 -0.000 0.000 0.294 338 S C -0.659 173.921 174.600 -0.034 0.000 1.149 338 S CA -0.656 57.524 58.200 -0.033 0.000 1.034 338 S CB 0.757 63.924 63.200 -0.055 0.000 1.015 338 S HN 0.598 nan 8.310 nan 0.000 0.486 339 N N 5.016 123.728 118.700 0.020 0.000 3.322 339 N HA 0.188 4.928 4.740 -0.000 0.000 0.290 339 N C 1.426 176.946 175.510 0.017 0.000 1.297 339 N CA -0.622 52.452 53.050 0.040 0.000 1.167 339 N CB -0.408 38.157 38.487 0.129 0.000 1.434 339 N HN 0.820 nan 8.380 nan 0.000 0.526 340 I N -1.960 118.596 120.570 -0.023 0.000 2.423 340 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 340 I C 1.725 177.828 176.117 -0.024 0.000 1.151 340 I CA 1.296 62.580 61.300 -0.027 0.000 1.421 340 I CB -0.393 37.577 38.000 -0.049 0.000 1.079 340 I HN 0.217 nan 8.210 nan 0.000 0.431 341 G N 1.292 110.074 108.800 -0.030 0.000 2.535 341 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 341 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 341 G C 1.712 176.616 174.900 0.006 0.000 1.122 341 G CA 0.860 45.942 45.100 -0.030 0.000 0.769 341 G HN 0.644 nan 8.290 nan 0.000 0.549 342 S N -0.408 115.311 115.700 0.032 0.000 2.489 342 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 342 S C 2.038 176.654 174.600 0.026 0.000 0.995 342 S CA 0.573 58.802 58.200 0.048 0.000 0.934 342 S CB -0.073 63.168 63.200 0.068 0.000 0.771 342 S HN 0.330 nan 8.310 nan 0.000 0.522 343 I N 0.563 121.139 120.570 0.010 0.000 3.194 343 I HA 0.444 4.614 4.170 -0.000 0.000 0.271 343 I C 1.363 177.475 176.117 -0.010 0.000 1.150 343 I CA 0.709 62.010 61.300 0.002 0.000 1.440 343 I CB 0.634 38.634 38.000 0.000 0.000 1.276 343 I HN 0.557 nan 8.210 nan 0.000 0.457 344 G N -0.558 108.230 108.800 -0.021 0.000 2.341 344 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 344 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 344 G C -0.790 174.080 174.900 -0.051 0.000 1.298 344 G CA -0.118 44.961 45.100 -0.035 0.000 0.868 344 G HN 0.619 nan 8.290 nan 0.000 0.540 345 G N -2.481 106.281 108.800 -0.063 0.000 2.515 345 G HA2 0.544 4.504 3.960 -0.000 0.000 0.686 345 G HA3 0.544 4.504 3.960 -0.000 0.000 0.686 345 G C 0.344 175.167 174.900 -0.128 0.000 1.274 345 G CA 0.728 45.780 45.100 -0.079 0.000 0.874 345 G HN 2.215 nan 8.290 nan 0.000 0.631 346 T N -2.014 112.449 114.554 -0.152 0.000 3.556 346 T HA 0.513 4.863 4.350 -0.000 0.000 0.204 346 T C 0.847 175.348 174.700 -0.331 0.000 0.896 346 T CA 0.584 62.507 62.100 -0.294 0.000 1.380 346 T CB 0.161 68.840 68.868 -0.314 0.000 1.584 346 T HN 0.713 nan 8.240 nan 0.000 0.411 347 Y N 1.880 122.122 120.300 -0.097 0.000 2.374 347 Y HA 0.760 5.310 4.550 -0.000 0.000 0.322 347 Y C 0.661 176.497 175.900 -0.107 0.000 1.275 347 Y CA -0.440 57.592 58.100 -0.114 0.000 1.307 347 Y CB 1.017 39.413 38.460 -0.107 0.000 1.282 347 Y HN 0.840 nan 8.280 nan 0.000 0.509 348 A N 1.142 124.008 122.820 0.077 0.000 2.568 348 A HA 0.707 5.026 4.320 -0.000 0.000 0.291 348 A C -1.434 176.137 177.584 -0.022 0.000 1.159 348 A CA -0.911 51.126 52.037 -0.000 0.000 0.679 348 A CB 1.979 20.955 19.000 -0.040 0.000 1.285 348 A HN 0.494 nan 8.150 nan 0.000 0.428 349 K N 1.602 121.984 120.400 -0.031 0.000 2.752 349 K HA 0.352 4.671 4.320 -0.000 0.000 0.199 349 K C -2.796 173.792 176.600 -0.020 0.000 1.069 349 K CA -1.308 54.962 56.287 -0.028 0.000 1.033 349 K CB 0.948 33.423 32.500 -0.042 0.000 1.229 349 K HN 0.638 nan 8.250 nan 0.000 0.572 350 P HA 0.223 nan 4.420 nan 0.000 0.278 350 P C -0.417 176.920 177.300 0.061 0.000 1.258 350 P CA -0.579 62.520 63.100 -0.002 0.000 0.811 350 P CB 1.227 32.909 31.700 -0.030 0.000 1.063 351 V N 2.713 122.658 119.914 0.052 0.000 2.333 351 V HA 0.193 4.313 4.120 -0.000 0.000 0.274 351 V C 0.902 177.102 176.094 0.176 0.000 1.028 351 V CA -0.761 61.611 62.300 0.121 0.000 0.851 351 V CB 0.266 32.099 31.823 0.016 0.000 1.000 351 V HN 0.394 nan 8.190 nan 0.000 0.456 352 I N 5.417 126.170 120.570 0.306 0.000 2.826 352 I HA -0.057 4.113 4.170 -0.000 0.000 0.295 352 I C -0.133 176.028 176.117 0.073 0.000 1.213 352 I CA 0.076 61.415 61.300 0.065 0.000 1.436 352 I CB 0.209 38.111 38.000 -0.163 0.000 1.348 352 I HN 0.326 nan 8.210 nan 0.000 0.570 353 L N 9.757 130.986 121.223 0.011 0.000 2.288 353 L HA 0.341 4.681 4.340 -0.000 0.000 0.283 353 L C -1.793 175.080 176.870 0.005 0.000 1.072 353 L CA -2.294 52.554 54.840 0.014 0.000 0.862 353 L CB -0.310 41.749 42.059 0.000 0.000 1.245 353 L HN 0.327 nan 8.230 nan 0.000 0.432 354 P HA 0.063 nan 4.420 nan 0.000 0.266 354 P C -1.977 175.327 177.300 0.007 0.000 1.193 354 P CA -0.751 62.353 63.100 0.006 0.000 0.770 354 P CB 0.065 31.774 31.700 0.016 0.000 0.836 355 P HA 0.083 nan 4.420 nan 0.000 0.255 355 P C 0.206 177.494 177.300 -0.020 0.000 1.248 355 P CA 0.269 63.364 63.100 -0.008 0.000 0.807 355 P CB 0.417 32.115 31.700 -0.004 0.000 1.150 356 E N 0.153 120.343 120.200 -0.016 0.000 2.492 356 E HA 0.015 4.365 4.350 -0.000 0.000 0.266 356 E C 1.102 177.669 176.600 -0.055 0.000 1.187 356 E CA 0.347 56.732 56.400 -0.025 0.000 1.036 356 E CB 0.643 30.331 29.700 -0.020 0.000 0.994 356 E HN -0.014 nan 8.360 nan 0.000 0.468 357 V N -2.908 116.967 119.914 -0.065 0.000 3.502 357 V HA 0.567 4.687 4.120 -0.000 0.000 0.288 357 V C 0.193 176.215 176.094 -0.119 0.000 1.461 357 V CA 0.327 62.566 62.300 -0.101 0.000 1.029 357 V CB 0.279 32.035 31.823 -0.113 0.000 0.843 357 V HN 0.559 nan 8.190 nan 0.000 0.438 358 A N 0.134 122.891 122.820 -0.105 0.000 2.556 358 A HA 0.930 5.250 4.320 -0.000 0.000 0.294 358 A C -1.343 176.056 177.584 -0.309 0.000 1.091 358 A CA -0.580 51.368 52.037 -0.149 0.000 0.704 358 A CB 2.543 21.501 19.000 -0.070 0.000 1.300 358 A HN 0.600 nan 8.150 nan 0.000 0.406 359 I N -0.304 120.131 120.570 -0.224 0.000 2.918 359 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 359 I C -0.352 175.750 176.117 -0.025 0.000 1.312 359 I CA -0.422 60.717 61.300 -0.268 0.000 1.007 359 I CB 2.345 40.255 38.000 -0.150 0.000 1.281 359 I HN 0.987 nan 8.210 nan 0.000 0.440 360 G N 4.343 113.064 108.800 -0.130 0.000 2.591 360 G HA2 0.781 4.741 3.960 -0.000 0.000 0.306 360 G HA3 0.781 4.741 3.960 -0.000 0.000 0.306 360 G C -1.676 172.983 174.900 -0.403 0.000 1.334 360 G CA -0.478 44.388 45.100 -0.390 0.000 0.981 360 G HN 0.812 nan 8.290 nan 0.000 0.491 361 A N 1.622 124.186 122.820 -0.427 0.000 2.324 361 A HA 0.841 5.161 4.320 -0.000 0.000 0.330 361 A C -0.504 176.866 177.584 -0.357 0.000 1.165 361 A CA -0.558 51.303 52.037 -0.293 0.000 0.813 361 A CB 0.938 19.824 19.000 -0.191 0.000 1.197 361 A HN 0.691 nan 8.150 nan 0.000 0.484 362 L N 2.644 123.709 121.223 -0.264 0.000 2.333 362 L HA 0.617 4.957 4.340 -0.000 0.000 0.280 362 L C 0.921 177.676 176.870 -0.192 0.000 1.004 362 L CA -0.609 54.065 54.840 -0.275 0.000 0.820 362 L CB 1.790 43.664 42.059 -0.308 0.000 1.247 362 L HN 0.849 nan 8.230 nan 0.000 0.416 363 G N 1.408 110.080 108.800 -0.213 0.000 2.525 363 G HA2 0.407 4.367 3.960 -0.000 0.000 0.287 363 G HA3 0.407 4.367 3.960 -0.000 0.000 0.287 363 G C -0.254 174.553 174.900 -0.154 0.000 1.350 363 G CA -0.404 44.588 45.100 -0.181 0.000 1.039 363 G HN 0.460 nan 8.290 nan 0.000 0.513 364 T N 0.396 114.867 114.554 -0.139 0.000 2.926 364 T HA 0.203 4.553 4.350 -0.000 0.000 0.307 364 T C 0.482 175.096 174.700 -0.144 0.000 1.059 364 T CA 0.317 62.348 62.100 -0.116 0.000 1.122 364 T CB 0.706 69.516 68.868 -0.096 0.000 0.972 364 T HN 0.226 nan 8.240 nan 0.000 0.545 365 I N 3.432 123.916 120.570 -0.143 0.000 2.294 365 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 365 I C 0.762 176.810 176.117 -0.116 0.000 1.098 365 I CA -0.076 61.127 61.300 -0.163 0.000 1.277 365 I CB 0.084 37.940 38.000 -0.240 0.000 1.434 365 I HN 0.329 nan 8.210 nan 0.000 0.498 366 K N 4.444 124.777 120.400 -0.110 0.000 2.156 366 K HA 0.728 5.048 4.320 -0.000 0.000 0.250 366 K C -0.407 176.145 176.600 -0.079 0.000 0.955 366 K CA -0.820 55.415 56.287 -0.086 0.000 0.855 366 K CB 2.269 34.718 32.500 -0.087 0.000 1.101 366 K HN 0.594 nan 8.250 nan 0.000 0.434 367 A N 3.715 126.497 122.820 -0.063 0.000 2.309 367 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 367 A C -0.639 176.907 177.584 -0.063 0.000 1.206 367 A CA -0.410 51.592 52.037 -0.058 0.000 0.850 367 A CB -0.071 18.903 19.000 -0.044 0.000 1.118 367 A HN 0.592 nan 8.150 nan 0.000 0.523 368 L N 4.100 125.280 121.223 -0.071 0.000 2.388 368 L HA 0.489 4.828 4.340 -0.000 0.000 0.264 368 L C -2.326 174.487 176.870 -0.094 0.000 0.998 368 L CA -2.345 52.447 54.840 -0.080 0.000 0.817 368 L CB 2.939 44.947 42.059 -0.084 0.000 1.338 368 L HN 0.479 nan 8.230 nan 0.000 0.414 369 P HA 0.226 nan 4.420 nan 0.000 0.271 369 P C -1.077 176.087 177.300 -0.226 0.000 1.226 369 P CA -0.192 62.814 63.100 -0.157 0.000 0.765 369 P CB 0.917 32.520 31.700 -0.162 0.000 0.835 370 R N 2.225 122.579 120.500 -0.243 0.000 2.774 370 R HA 0.476 4.815 4.340 -0.000 0.000 0.272 370 R C -0.396 175.736 176.300 -0.280 0.000 1.000 370 R CA -0.877 55.060 56.100 -0.271 0.000 0.906 370 R CB 1.095 31.327 30.300 -0.114 0.000 1.227 370 R HN 0.288 nan 8.270 nan 0.000 0.468 371 F N 1.582 121.529 119.950 -0.004 0.000 2.389 371 F HA 0.185 4.712 4.527 -0.000 0.000 0.337 371 F C 1.300 177.099 175.800 -0.002 0.000 1.112 371 F CA -0.438 57.561 58.000 -0.002 0.000 1.192 371 F CB 0.505 39.506 39.000 0.001 0.000 1.185 371 F HN 0.473 nan 8.300 nan 0.000 0.552 372 N N 0.400 119.232 118.700 0.220 0.000 2.447 372 N HA 0.164 4.904 4.740 -0.000 0.000 0.271 372 N C 0.503 176.072 175.510 0.099 0.000 1.226 372 N CA -0.598 52.524 53.050 0.120 0.000 0.980 372 N CB 0.167 38.700 38.487 0.077 0.000 1.206 372 N HN 0.629 nan 8.380 nan 0.000 0.558 373 E N -0.112 120.124 120.200 0.060 0.000 2.172 373 E HA -0.294 4.056 4.350 -0.000 0.000 0.213 373 E C 0.958 177.570 176.600 0.020 0.000 1.051 373 E CA 1.798 58.219 56.400 0.036 0.000 0.860 373 E CB -0.164 29.554 29.700 0.030 0.000 0.755 373 E HN 0.572 nan 8.360 nan 0.000 0.462 374 K N -1.146 119.270 120.400 0.027 0.000 2.432 374 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 374 K C 0.920 177.517 176.600 -0.007 0.000 1.038 374 K CA 0.550 56.845 56.287 0.012 0.000 0.986 374 K CB 0.496 33.008 32.500 0.021 0.000 0.782 374 K HN 0.332 nan 8.250 nan 0.000 0.485 375 G N 1.565 110.361 108.800 -0.007 0.000 2.134 375 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.209 375 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.209 375 G C -0.371 174.568 174.900 0.065 0.000 0.993 375 G CA -0.205 44.840 45.100 -0.092 0.000 0.669 375 G HN 0.339 nan 8.290 nan 0.000 0.519 376 E N -0.982 119.336 120.200 0.197 0.000 2.232 376 E HA 0.623 4.973 4.350 -0.000 0.000 0.264 376 E C -0.014 176.758 176.600 0.287 0.000 0.973 376 E CA -0.905 55.628 56.400 0.223 0.000 0.849 376 E CB 2.247 32.013 29.700 0.109 0.000 1.198 376 E HN 0.120 nan 8.360 nan 0.000 0.407 377 V N 2.102 122.108 119.914 0.155 0.000 2.348 377 V HA 0.208 4.328 4.120 -0.000 0.000 0.270 377 V C -0.368 175.714 176.094 -0.020 0.000 1.037 377 V CA -0.560 61.741 62.300 0.002 0.000 0.872 377 V CB -0.067 31.728 31.823 -0.048 0.000 1.002 377 V HN 0.714 nan 8.190 nan 0.000 0.464 378 C N 3.670 122.943 119.300 -0.044 0.000 2.595 378 C HA 0.522 4.982 4.460 -0.000 0.000 0.338 378 C C 0.382 175.340 174.990 -0.053 0.000 1.219 378 C CA -1.405 57.594 59.018 -0.031 0.000 1.811 378 C CB 1.558 29.293 27.740 -0.008 0.000 2.313 378 C HN 0.836 nan 8.230 nan 0.000 0.499 379 K N 1.403 121.779 120.400 -0.039 0.000 2.338 379 K HA 0.513 4.832 4.320 -0.000 0.000 0.290 379 K C -0.322 176.253 176.600 -0.042 0.000 1.069 379 K CA 0.175 56.437 56.287 -0.042 0.000 0.941 379 K CB 0.170 32.652 32.500 -0.031 0.000 1.023 379 K HN 0.861 nan 8.250 nan 0.000 0.477 380 A N 4.373 127.160 122.820 -0.054 0.000 2.350 380 A HA 0.335 4.655 4.320 -0.000 0.000 0.324 380 A C -1.035 176.514 177.584 -0.058 0.000 1.118 380 A CA -0.873 51.133 52.037 -0.051 0.000 0.783 380 A CB 1.187 20.155 19.000 -0.054 0.000 1.236 380 A HN 0.651 nan 8.150 nan 0.000 0.457 381 Q N 2.116 121.882 119.800 -0.057 0.000 2.322 381 Q HA 0.374 4.714 4.340 -0.000 0.000 0.256 381 Q C -0.809 175.140 176.000 -0.085 0.000 0.960 381 Q CA -0.139 55.621 55.803 -0.072 0.000 0.934 381 Q CB 1.415 30.113 28.738 -0.067 0.000 1.200 381 Q HN 0.550 nan 8.270 nan 0.000 0.435 382 I N 2.911 123.422 120.570 -0.097 0.000 2.406 382 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 382 I C -0.067 175.967 176.117 -0.138 0.000 0.999 382 I CA -0.574 60.663 61.300 -0.105 0.000 1.124 382 I CB 1.429 39.372 38.000 -0.096 0.000 1.289 382 I HN 0.533 nan 8.210 nan 0.000 0.441 383 M N 5.918 125.431 119.600 -0.146 0.000 2.321 383 M HA 0.434 4.914 4.480 -0.000 0.000 0.315 383 M C -1.106 175.076 176.300 -0.196 0.000 1.052 383 M CA -0.486 54.704 55.300 -0.183 0.000 0.936 383 M CB 1.966 34.454 32.600 -0.187 0.000 1.639 383 M HN 0.518 nan 8.290 nan 0.000 0.433 384 N N 1.969 120.497 118.700 -0.287 0.000 2.518 384 N HA 0.464 5.204 4.740 -0.000 0.000 0.283 384 N C -1.200 174.151 175.510 -0.266 0.000 1.119 384 N CA -0.429 52.401 53.050 -0.366 0.000 0.983 384 N CB 2.196 40.188 38.487 -0.825 0.000 1.139 384 N HN 0.375 nan 8.380 nan 0.000 0.465 385 V N 1.224 121.039 119.914 -0.165 0.000 2.680 385 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 385 V C -0.919 175.018 176.094 -0.261 0.000 1.052 385 V CA -0.324 61.797 62.300 -0.297 0.000 0.908 385 V CB 1.735 33.316 31.823 -0.404 0.000 1.001 385 V HN 0.685 nan 8.190 nan 0.000 0.431 386 S N 5.846 121.317 115.700 -0.382 0.000 2.478 386 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 386 S C -1.367 173.026 174.600 -0.345 0.000 1.094 386 S CA -0.376 57.683 58.200 -0.236 0.000 1.081 386 S CB 1.111 64.268 63.200 -0.072 0.000 1.007 386 S HN 0.748 nan 8.310 nan 0.000 0.475 387 W N 1.379 122.700 121.300 0.035 0.000 2.606 387 W HA 0.619 5.278 4.660 -0.000 0.000 0.332 387 W C 0.048 176.562 176.519 -0.008 0.000 1.052 387 W CA -0.587 56.766 57.345 0.014 0.000 1.223 387 W CB 1.559 31.079 29.460 0.099 0.000 1.383 387 W HN 0.421 nan 8.180 nan 0.000 0.524 388 S N 1.644 117.471 115.700 0.210 0.000 2.521 388 S HA 0.877 5.347 4.470 -0.000 0.000 0.295 388 S C -0.794 173.830 174.600 0.041 0.000 1.098 388 S CA -0.762 57.511 58.200 0.121 0.000 0.999 388 S CB 1.642 64.932 63.200 0.150 0.000 1.034 388 S HN 0.537 nan 8.310 nan 0.000 0.483 389 A N 1.479 124.314 122.820 0.024 0.000 2.515 389 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 389 A C -1.157 176.373 177.584 -0.090 0.000 1.059 389 A CA -0.717 51.289 52.037 -0.051 0.000 0.698 389 A CB 1.089 20.073 19.000 -0.025 0.000 1.289 389 A HN 0.664 nan 8.150 nan 0.000 0.404 390 D N 1.108 121.420 120.400 -0.145 0.000 2.398 390 D HA -0.008 4.632 4.640 -0.000 0.000 0.250 390 D C 0.819 177.097 176.300 -0.038 0.000 1.287 390 D CA 0.206 54.135 54.000 -0.119 0.000 0.992 390 D CB -0.056 40.671 40.800 -0.122 0.000 1.071 390 D HN 0.578 nan 8.370 nan 0.000 0.514 391 H N 3.828 122.884 119.070 -0.024 0.000 2.554 391 H HA -0.066 4.490 4.556 -0.000 0.000 0.290 391 H C 1.482 176.774 175.328 -0.060 0.000 1.058 391 H CA 0.937 56.958 56.048 -0.046 0.000 1.224 391 H CB 0.431 30.183 29.762 -0.018 0.000 1.359 391 H HN 0.469 nan 8.280 nan 0.000 0.589 392 R N -0.324 120.240 120.500 0.106 0.000 2.073 392 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 392 R C 1.947 178.267 176.300 0.034 0.000 1.134 392 R CA 2.001 58.137 56.100 0.059 0.000 0.952 392 R CB 0.047 30.360 30.300 0.022 0.000 0.850 392 R HN 0.363 nan 8.270 nan 0.000 0.433 393 I N -3.228 117.333 120.570 -0.014 0.000 4.288 393 I HA 0.266 4.436 4.170 -0.000 0.000 0.331 393 I C 0.173 176.238 176.117 -0.087 0.000 1.322 393 I CA 0.161 61.435 61.300 -0.044 0.000 1.149 393 I CB 0.630 38.589 38.000 -0.069 0.000 1.112 393 I HN -0.168 nan 8.210 nan 0.000 0.403 394 I N 3.326 123.807 120.570 -0.149 0.000 2.354 394 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 394 I C -0.629 175.239 176.117 -0.415 0.000 0.989 394 I CA -0.662 60.497 61.300 -0.234 0.000 1.188 394 I CB 1.109 38.964 38.000 -0.243 0.000 1.342 394 I HN 0.210 nan 8.210 nan 0.000 0.457 395 D N 4.188 124.380 120.400 -0.347 0.000 2.487 395 D HA 0.316 4.955 4.640 -0.000 0.000 0.262 395 D C 1.126 177.132 176.300 -0.489 0.000 1.130 395 D CA -0.678 53.056 54.000 -0.443 0.000 1.038 395 D CB 0.845 41.548 40.800 -0.162 0.000 1.142 395 D HN 0.478 nan 8.370 nan 0.000 0.575 396 G N -0.532 107.987 108.800 -0.469 0.000 2.421 396 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.216 396 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.216 396 G C 1.484 176.253 174.900 -0.217 0.000 1.171 396 G CA 1.490 46.362 45.100 -0.379 0.000 0.775 396 G HN 0.671 nan 8.290 nan 0.000 0.543 397 A N 0.458 123.181 122.820 -0.162 0.000 1.903 397 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 397 A C 2.535 179.964 177.584 -0.258 0.000 1.191 397 A CA 2.738 54.689 52.037 -0.144 0.000 0.638 397 A CB -1.186 17.772 19.000 -0.069 0.000 0.823 397 A HN 0.329 nan 8.150 nan 0.000 0.451 398 T N -0.074 114.310 114.554 -0.284 0.000 2.684 398 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 398 T C 1.905 176.245 174.700 -0.599 0.000 1.036 398 T CA 1.885 63.720 62.100 -0.440 0.000 1.148 398 T CB -0.659 68.041 68.868 -0.281 0.000 0.863 398 T HN 0.271 nan 8.240 nan 0.000 0.436 399 V N 1.066 120.704 119.914 -0.461 0.000 2.343 399 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 399 V C 2.663 178.388 176.094 -0.616 0.000 1.051 399 V CA 1.736 63.749 62.300 -0.479 0.000 1.036 399 V CB -1.159 30.471 31.823 -0.321 0.000 0.654 399 V HN 0.426 nan 8.190 nan 0.000 0.451 400 S N 0.004 115.264 115.700 -0.733 0.000 2.365 400 S HA -0.252 4.217 4.470 -0.000 0.000 0.221 400 S C 2.244 176.635 174.600 -0.348 0.000 1.037 400 S CA 2.082 59.835 58.200 -0.744 0.000 1.060 400 S CB -0.266 62.701 63.200 -0.390 0.000 0.974 400 S HN 0.572 nan 8.310 nan 0.000 0.427 401 R N -0.615 119.682 120.500 -0.338 0.000 2.081 401 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 401 R C 2.199 178.326 176.300 -0.289 0.000 1.131 401 R CA 1.671 57.629 56.100 -0.237 0.000 0.960 401 R CB -0.665 29.516 30.300 -0.198 0.000 0.856 401 R HN 0.559 nan 8.270 nan 0.000 0.436 402 F N 1.413 120.872 119.950 -0.818 0.000 2.069 402 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 402 F C 2.577 178.272 175.800 -0.175 0.000 1.113 402 F CA 1.856 59.538 58.000 -0.530 0.000 1.214 402 F CB -0.670 37.910 39.000 -0.699 0.000 0.978 402 F HN -0.123 nan 8.300 nan 0.000 0.474 403 S N 0.516 116.047 115.700 -0.281 0.000 2.359 403 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 403 S C 1.927 176.626 174.600 0.164 0.000 1.039 403 S CA 1.845 60.033 58.200 -0.019 0.000 1.042 403 S CB -0.629 62.763 63.200 0.320 0.000 0.915 403 S HN 0.545 nan 8.310 nan 0.000 0.439 404 N N 1.223 119.988 118.700 0.107 0.000 2.094 404 N HA -0.097 4.642 4.740 -0.000 0.000 0.191 404 N C 1.546 177.101 175.510 0.075 0.000 1.023 404 N CA 1.086 54.211 53.050 0.126 0.000 0.857 404 N CB -0.740 37.808 38.487 0.101 0.000 1.013 404 N HN 0.323 nan 8.380 nan 0.000 0.426 405 L N -0.446 120.796 121.223 0.033 0.000 2.056 405 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 405 L C 2.063 178.935 176.870 0.004 0.000 1.078 405 L CA 1.411 56.241 54.840 -0.016 0.000 0.749 405 L CB -1.060 41.059 42.059 0.099 0.000 0.901 405 L HN 0.325 nan 8.230 nan 0.000 0.433 406 W N 0.933 122.136 121.300 -0.161 0.000 2.358 406 W HA -0.239 4.421 4.660 -0.000 0.000 0.303 406 W C 2.642 179.229 176.519 0.113 0.000 1.208 406 W CA 2.561 59.893 57.345 -0.022 0.000 1.274 406 W CB -0.140 29.156 29.460 -0.274 0.000 1.138 406 W HN 0.204 nan 8.180 nan 0.000 0.515 407 K N 0.258 120.723 120.400 0.109 0.000 2.031 407 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 407 K C 2.449 178.981 176.600 -0.113 0.000 1.049 407 K CA 1.884 58.143 56.287 -0.046 0.000 0.939 407 K CB -0.789 31.824 32.500 0.187 0.000 0.717 407 K HN 0.124 nan 8.250 nan 0.000 0.438 408 S N 0.075 115.733 115.700 -0.070 0.000 2.378 408 S HA -0.251 4.218 4.470 -0.000 0.000 0.229 408 S C 1.963 176.436 174.600 -0.211 0.000 1.052 408 S CA 1.569 59.692 58.200 -0.128 0.000 1.084 408 S CB -0.745 62.395 63.200 -0.100 0.000 0.950 408 S HN 0.486 nan 8.310 nan 0.000 0.440 409 Y N 1.511 121.775 120.300 -0.059 0.000 2.333 409 Y HA 0.126 4.676 4.550 -0.000 0.000 0.290 409 Y C 2.202 178.003 175.900 -0.164 0.000 1.144 409 Y CA 0.856 58.916 58.100 -0.066 0.000 1.228 409 Y CB -0.380 38.080 38.460 -0.001 0.000 0.985 409 Y HN 0.285 nan 8.280 nan 0.000 0.542 410 L N -1.128 120.031 121.223 -0.106 0.000 2.253 410 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 410 L C 2.029 178.796 176.870 -0.172 0.000 1.078 410 L CA 0.763 55.505 54.840 -0.163 0.000 0.805 410 L CB -0.252 41.616 42.059 -0.317 0.000 0.963 410 L HN 0.111 nan 8.230 nan 0.000 0.459 411 E N 0.339 120.417 120.200 -0.203 0.000 2.216 411 E HA -0.011 4.338 4.350 -0.000 0.000 0.192 411 E C 0.122 176.561 176.600 -0.268 0.000 0.988 411 E CA 0.471 56.756 56.400 -0.191 0.000 0.834 411 E CB 0.222 29.829 29.700 -0.155 0.000 0.772 411 E HN 0.463 nan 8.360 nan 0.000 0.479 412 N N 1.179 119.621 118.700 -0.431 0.000 2.844 412 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 412 N C -2.378 172.855 175.510 -0.461 0.000 1.574 412 N CA -1.051 51.596 53.050 -0.671 0.000 0.838 412 N CB 1.385 38.885 38.487 -1.645 0.000 1.177 412 N HN -0.034 nan 8.380 nan 0.000 0.495 413 P HA -0.105 nan 4.420 nan 0.000 0.224 413 P C 1.234 178.562 177.300 0.047 0.000 1.142 413 P CA 0.761 63.830 63.100 -0.051 0.000 0.778 413 P CB 0.407 32.068 31.700 -0.064 0.000 0.764 414 A N -1.189 121.657 122.820 0.044 0.000 1.929 414 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 414 A C 1.734 179.531 177.584 0.355 0.000 1.176 414 A CA 0.962 53.106 52.037 0.178 0.000 0.628 414 A CB -1.493 17.620 19.000 0.189 0.000 0.816 414 A HN 0.029 nan 8.150 nan 0.000 0.444 415 F N -0.114 119.915 119.950 0.131 0.000 2.202 415 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 415 F C 2.331 178.304 175.800 0.287 0.000 1.082 415 F CA 0.648 58.758 58.000 0.184 0.000 1.313 415 F CB -1.119 37.975 39.000 0.158 0.000 1.024 415 F HN 0.179 nan 8.300 nan 0.000 0.495 416 M N -0.767 119.107 119.600 0.456 0.000 2.202 416 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 416 M C 2.358 178.730 176.300 0.120 0.000 1.063 416 M CA 1.296 56.696 55.300 0.167 0.000 1.097 416 M CB -0.559 32.083 32.600 0.069 0.000 1.382 416 M HN 0.171 nan 8.290 nan 0.000 0.413 417 L N -0.009 121.305 121.223 0.151 0.000 2.013 417 L HA -0.304 4.035 4.340 -0.000 0.000 0.212 417 L C 2.402 179.326 176.870 0.091 0.000 1.073 417 L CA 1.363 56.267 54.840 0.108 0.000 0.753 417 L CB -0.541 41.585 42.059 0.111 0.000 0.890 417 L HN 0.394 nan 8.230 nan 0.000 0.432 418 L N -0.378 120.913 121.223 0.115 0.000 2.043 418 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 418 L C 1.594 178.501 176.870 0.061 0.000 1.075 418 L CA 1.807 56.695 54.840 0.080 0.000 0.752 418 L CB -0.403 41.705 42.059 0.083 0.000 0.891 418 L HN 0.489 nan 8.230 nan 0.000 0.432 419 D N -1.217 119.223 120.400 0.068 0.000 2.398 419 D HA 0.171 4.811 4.640 -0.000 0.000 0.210 419 D C 0.687 177.000 176.300 0.021 0.000 1.094 419 D CA -0.036 53.991 54.000 0.044 0.000 0.839 419 D CB 0.739 41.576 40.800 0.060 0.000 0.963 419 D HN 0.250 nan 8.370 nan 0.000 0.506 420 L N 1.789 123.023 121.223 0.018 0.000 2.417 420 L HA 0.260 4.599 4.340 -0.000 0.000 0.268 420 L C 0.699 177.576 176.870 0.012 0.000 1.158 420 L CA 0.069 54.914 54.840 0.009 0.000 0.819 420 L CB 0.818 42.883 42.059 0.009 0.000 1.112 420 L HN -0.069 nan 8.230 nan 0.000 0.458 421 K N 0.000 120.404 120.400 0.007 0.000 2.780 421 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 421 K CA 0.000 56.291 56.287 0.006 0.000 0.838 421 K CB 0.000 32.502 32.500 0.003 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543