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 2ii5_1_A 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 3.961 3.960 0.001 0.000 0.244 188 G C 0.000 174.898 174.900 -0.004 0.000 0.946 188 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 189 K N 0.098 120.496 120.400 -0.004 0.000 2.430 189 K HA 0.588 4.909 4.320 0.001 0.000 0.268 189 K C -1.733 174.864 176.600 -0.005 0.000 1.043 189 K CA -0.883 55.402 56.287 -0.004 0.000 0.899 189 K CB 0.924 33.422 32.500 -0.004 0.000 1.472 189 K HN -0.130 nan 8.250 nan 0.000 0.451 190 D N 1.254 121.650 120.400 -0.005 0.000 2.345 190 D HA 0.169 4.810 4.640 0.001 0.000 0.247 190 D C -0.277 176.019 176.300 -0.006 0.000 1.108 190 D CA 0.116 54.112 54.000 -0.006 0.000 0.894 190 D CB 0.773 41.569 40.800 -0.006 0.000 1.203 190 D HN 0.306 nan 8.370 nan 0.000 0.430 191 R N 1.168 121.664 120.500 -0.008 0.000 2.483 191 R HA 0.355 4.695 4.340 0.001 0.000 0.303 191 R C -1.057 175.238 176.300 -0.009 0.000 0.987 191 R CA -0.459 55.636 56.100 -0.007 0.000 0.881 191 R CB 0.842 31.138 30.300 -0.008 0.000 1.177 191 R HN 0.317 nan 8.270 nan 0.000 0.451 192 T N 2.765 117.315 114.554 -0.007 0.000 2.918 192 T HA 0.372 4.722 4.350 0.001 0.000 0.283 192 T C -0.747 173.949 174.700 -0.007 0.000 1.001 192 T CA -0.401 61.694 62.100 -0.008 0.000 1.041 192 T CB 1.428 70.293 68.868 -0.006 0.000 1.028 192 T HN 0.626 nan 8.240 nan 0.000 0.511 193 E N 0.801 120.996 120.200 -0.008 0.000 2.380 193 E HA 0.424 4.775 4.350 0.001 0.000 0.281 193 E C -2.744 173.853 176.600 -0.005 0.000 0.999 193 E CA -1.409 54.987 56.400 -0.007 0.000 0.800 193 E CB 1.375 31.066 29.700 -0.015 0.000 1.228 193 E HN 0.383 nan 8.360 nan 0.000 0.436 194 P HA 0.265 nan 4.420 nan 0.000 0.290 194 P C -0.995 176.315 177.300 0.017 0.000 1.276 194 P CA -0.618 62.488 63.100 0.010 0.000 0.808 194 P CB 1.006 32.716 31.700 0.017 0.000 0.966 195 V N 3.730 123.655 119.914 0.018 0.000 2.421 195 V HA 0.131 4.252 4.120 0.001 0.000 0.271 195 V C 0.788 176.923 176.094 0.067 0.000 1.031 195 V CA 0.551 62.875 62.300 0.039 0.000 1.032 195 V CB -0.804 31.038 31.823 0.031 0.000 1.009 195 V HN 0.572 nan 8.190 nan 0.000 0.477 196 K N 2.774 123.247 120.400 0.122 0.000 2.372 196 K HA 0.713 5.034 4.320 0.001 0.000 0.251 196 K C 0.996 177.681 176.600 0.141 0.000 1.055 196 K CA -0.044 56.307 56.287 0.107 0.000 0.879 196 K CB 1.998 34.551 32.500 0.088 0.000 1.384 196 K HN 0.663 nan 8.250 nan 0.000 0.465 197 G N 1.318 110.166 108.800 0.081 0.000 2.685 197 G HA2 -0.404 3.556 3.960 0.001 0.000 0.329 197 G HA3 -0.404 3.556 3.960 0.001 0.000 0.329 197 G C 0.610 175.522 174.900 0.020 0.000 1.271 197 G CA 1.102 46.241 45.100 0.065 0.000 1.003 197 G HN 0.594 nan 8.290 nan 0.000 0.549 198 F N 1.446 121.293 119.950 -0.172 0.000 2.259 198 F HA 0.121 4.649 4.527 0.001 0.000 0.298 198 F C 2.783 178.455 175.800 -0.213 0.000 1.088 198 F CA 2.145 60.011 58.000 -0.222 0.000 1.358 198 F CB -0.205 38.620 39.000 -0.292 0.000 1.040 198 F HN 0.491 nan 8.300 nan 0.000 0.505 199 H N -0.825 118.330 119.070 0.142 0.000 2.543 199 H HA -0.105 4.451 4.556 0.001 0.000 0.286 199 H C 2.075 177.393 175.328 -0.017 0.000 1.037 199 H CA 1.123 57.218 56.048 0.078 0.000 1.250 199 H CB -0.193 29.613 29.762 0.073 0.000 1.373 199 H HN 0.200 nan 8.280 nan 0.000 0.580 200 K N 0.434 120.832 120.400 -0.003 0.000 2.097 200 K HA -0.054 4.267 4.320 0.001 0.000 0.205 200 K C 2.445 178.982 176.600 -0.106 0.000 1.050 200 K CA 0.749 57.010 56.287 -0.044 0.000 0.938 200 K CB -0.048 32.419 32.500 -0.055 0.000 0.718 200 K HN 0.311 nan 8.250 nan 0.000 0.442 201 A N 1.390 124.066 122.820 -0.239 0.000 1.908 201 A HA -0.238 4.083 4.320 0.001 0.000 0.218 201 A C 2.099 179.610 177.584 -0.123 0.000 1.181 201 A CA 1.699 53.579 52.037 -0.262 0.000 0.627 201 A CB -0.481 18.194 19.000 -0.542 0.000 0.818 201 A HN 0.317 nan 8.150 nan 0.000 0.445 202 M N -0.403 119.161 119.600 -0.060 0.000 2.117 202 M HA -0.146 4.334 4.480 0.001 0.000 0.262 202 M C 1.972 178.275 176.300 0.006 0.000 1.065 202 M CA 1.790 57.096 55.300 0.010 0.000 1.114 202 M CB -0.254 32.390 32.600 0.073 0.000 1.361 202 M HN 0.252 nan 8.290 nan 0.000 0.408 203 V N 0.526 120.443 119.914 0.004 0.000 2.287 203 V HA -0.338 3.783 4.120 0.001 0.000 0.248 203 V C 2.241 178.329 176.094 -0.010 0.000 1.053 203 V CA 2.017 64.318 62.300 0.001 0.000 1.027 203 V CB -0.837 30.988 31.823 0.003 0.000 0.646 203 V HN 0.479 nan 8.190 nan 0.000 0.447 204 K N -0.264 120.121 120.400 -0.026 0.000 1.985 204 K HA -0.173 4.147 4.320 0.001 0.000 0.210 204 K C 2.318 178.908 176.600 -0.017 0.000 1.047 204 K CA 2.080 58.351 56.287 -0.027 0.000 0.932 204 K CB -0.525 31.948 32.500 -0.046 0.000 0.716 204 K HN 0.501 nan 8.250 nan 0.000 0.439 205 T N 1.453 115.996 114.554 -0.019 0.000 2.665 205 T HA -0.171 4.179 4.350 0.001 0.000 0.268 205 T C 1.823 176.528 174.700 0.009 0.000 1.035 205 T CA 1.442 63.539 62.100 -0.004 0.000 1.151 205 T CB -0.058 68.809 68.868 -0.002 0.000 0.862 205 T HN 0.133 nan 8.240 nan 0.000 0.438 206 M N 1.341 120.947 119.600 0.009 0.000 2.200 206 M HA 0.054 4.535 4.480 0.001 0.000 0.265 206 M C 2.615 178.920 176.300 0.010 0.000 1.066 206 M CA 1.034 56.342 55.300 0.013 0.000 1.127 206 M CB -1.339 31.266 32.600 0.008 0.000 1.379 206 M HN 0.169 nan 8.290 nan 0.000 0.420 207 S N 1.361 117.064 115.700 0.004 0.000 2.383 207 S HA -0.081 4.390 4.470 0.001 0.000 0.229 207 S C 2.121 176.728 174.600 0.011 0.000 1.030 207 S CA 1.340 59.542 58.200 0.004 0.000 1.002 207 S CB -0.439 62.760 63.200 -0.001 0.000 0.829 207 S HN 0.569 nan 8.310 nan 0.000 0.467 208 A N 1.506 124.333 122.820 0.013 0.000 1.969 208 A HA 0.215 4.535 4.320 0.001 0.000 0.218 208 A C 2.293 179.898 177.584 0.035 0.000 1.169 208 A CA 1.436 53.484 52.037 0.017 0.000 0.635 208 A CB -0.912 18.094 19.000 0.010 0.000 0.810 208 A HN 0.523 nan 8.150 nan 0.000 0.445 209 A N -0.295 122.556 122.820 0.052 0.000 2.172 209 A HA 0.084 4.404 4.320 0.001 0.000 0.216 209 A C 1.944 179.612 177.584 0.140 0.000 1.154 209 A CA 1.001 53.103 52.037 0.109 0.000 0.701 209 A CB -0.601 18.481 19.000 0.136 0.000 0.789 209 A HN 0.493 nan 8.150 nan 0.000 0.465 210 L N -0.548 120.715 121.223 0.067 0.000 2.187 210 L HA -0.186 4.154 4.340 0.001 0.000 0.213 210 L C 1.898 178.809 176.870 0.068 0.000 1.100 210 L CA 1.070 55.940 54.840 0.050 0.000 0.765 210 L CB -0.373 41.697 42.059 0.019 0.000 0.904 210 L HN 0.258 nan 8.230 nan 0.000 0.437 211 K N 0.445 120.882 120.400 0.062 0.000 2.555 211 K HA 0.112 4.433 4.320 0.001 0.000 0.193 211 K C 0.548 177.187 176.600 0.065 0.000 1.032 211 K CA 0.597 56.914 56.287 0.050 0.000 1.004 211 K CB -0.115 32.404 32.500 0.031 0.000 0.804 211 K HN 0.350 nan 8.250 nan 0.000 0.496 212 I N 3.180 123.817 120.570 0.111 0.000 2.312 212 I HA 0.143 4.313 4.170 0.001 0.000 0.290 212 I C -2.393 173.843 176.117 0.199 0.000 1.008 212 I CA -2.504 58.849 61.300 0.088 0.000 1.226 212 I CB 1.404 39.393 38.000 -0.019 0.000 1.371 212 I HN -0.310 nan 8.210 nan 0.000 0.468 213 P HA 0.117 nan 4.420 nan 0.000 0.271 213 P C -0.869 176.565 177.300 0.223 0.000 1.380 213 P CA -0.121 63.083 63.100 0.173 0.000 0.992 213 P CB -0.138 31.627 31.700 0.108 0.000 1.230 214 H N 2.500 121.631 119.070 0.102 0.000 2.722 214 H HA 0.289 4.846 4.556 0.001 0.000 0.328 214 H C -0.382 175.067 175.328 0.201 0.000 1.067 214 H CA 0.173 56.295 56.048 0.125 0.000 1.447 214 H CB -0.041 29.758 29.762 0.062 0.000 1.469 214 H HN 0.290 nan 8.280 nan 0.000 0.544 215 F N 2.467 122.529 119.950 0.187 0.000 2.436 215 F HA 0.561 5.088 4.527 0.001 0.000 0.340 215 F C 0.263 176.173 175.800 0.183 0.000 1.113 215 F CA -0.904 57.214 58.000 0.196 0.000 1.022 215 F CB 1.186 40.365 39.000 0.298 0.000 1.128 215 F HN 0.530 nan 8.300 nan 0.000 0.466 216 G N 5.243 113.679 108.800 -0.607 0.000 2.372 216 G HA2 0.426 4.387 3.960 0.001 0.000 0.323 216 G HA3 0.426 4.387 3.960 0.001 0.000 0.323 216 G C -2.419 172.075 174.900 -0.677 0.000 1.152 216 G CA -0.511 44.304 45.100 -0.475 0.000 0.906 216 G HN 0.765 nan 8.290 nan 0.000 0.460 217 Y N 1.520 121.571 120.300 -0.415 0.000 2.406 217 Y HA 0.596 5.147 4.550 0.001 0.000 0.340 217 Y C -0.474 175.452 175.900 0.042 0.000 0.975 217 Y CA -1.069 56.926 58.100 -0.175 0.000 1.056 217 Y CB 1.506 39.973 38.460 0.012 0.000 1.210 217 Y HN 0.649 nan 8.280 nan 0.000 0.448 218 C N 4.276 123.287 119.300 -0.482 0.000 2.848 218 C HA 0.777 5.238 4.460 0.001 0.000 0.317 218 C C -0.966 173.814 174.990 -0.349 0.000 1.260 218 C CA -0.459 58.393 59.018 -0.277 0.000 1.656 218 C CB 1.949 29.550 27.740 -0.231 0.000 2.174 218 C HN 0.936 nan 8.230 nan 0.000 0.479 219 D N -0.617 119.771 120.400 -0.020 0.000 2.692 219 D HA 0.367 5.008 4.640 0.001 0.000 0.290 219 D C -1.605 174.756 176.300 0.101 0.000 1.281 219 D CA -0.312 53.703 54.000 0.026 0.000 0.804 219 D CB 1.485 42.313 40.800 0.048 0.000 1.331 219 D HN 0.790 nan 8.370 nan 0.000 0.432 220 E N -0.076 120.165 120.200 0.068 0.000 2.207 220 E HA 0.648 4.999 4.350 0.001 0.000 0.270 220 E C -1.204 175.410 176.600 0.022 0.000 0.927 220 E CA -0.849 55.556 56.400 0.009 0.000 0.799 220 E CB 2.025 31.719 29.700 -0.011 0.000 1.172 220 E HN 0.067 nan 8.360 nan 0.000 0.404 221 V N 2.344 122.251 119.914 -0.012 0.000 2.483 221 V HA 0.160 4.281 4.120 0.001 0.000 0.297 221 V C -0.725 175.332 176.094 -0.062 0.000 1.027 221 V CA -0.962 61.327 62.300 -0.018 0.000 0.855 221 V CB 1.626 33.434 31.823 -0.025 0.000 0.995 221 V HN 0.804 nan 8.190 nan 0.000 0.424 222 D N 4.386 124.751 120.400 -0.059 0.000 2.352 222 D HA 0.240 4.880 4.640 0.001 0.000 0.245 222 D C 0.529 176.777 176.300 -0.087 0.000 1.224 222 D CA 0.094 54.053 54.000 -0.069 0.000 0.879 222 D CB 1.205 41.973 40.800 -0.053 0.000 1.057 222 D HN 0.496 nan 8.370 nan 0.000 0.491 223 L N 3.160 124.325 121.223 -0.096 0.000 2.667 223 L HA 0.026 4.367 4.340 0.001 0.000 0.232 223 L C 1.947 178.769 176.870 -0.081 0.000 1.138 223 L CA -0.051 54.728 54.840 -0.103 0.000 0.921 223 L CB 0.046 42.017 42.059 -0.147 0.000 1.180 223 L HN 0.324 nan 8.230 nan 0.000 0.487 224 T N -0.619 113.895 114.554 -0.067 0.000 2.653 224 T HA -0.221 4.129 4.350 0.001 0.000 0.268 224 T C 1.749 176.424 174.700 -0.042 0.000 1.035 224 T CA 1.390 63.462 62.100 -0.047 0.000 1.154 224 T CB -0.019 68.824 68.868 -0.041 0.000 0.862 224 T HN 0.261 nan 8.240 nan 0.000 0.441 225 E N 0.665 120.830 120.200 -0.059 0.000 2.106 225 E HA 0.018 4.368 4.350 0.001 0.000 0.192 225 E C 2.194 178.747 176.600 -0.078 0.000 0.984 225 E CA 0.454 56.815 56.400 -0.064 0.000 0.806 225 E CB -0.380 29.273 29.700 -0.079 0.000 0.750 225 E HN 0.402 nan 8.360 nan 0.000 0.458 226 L N 0.533 121.702 121.223 -0.089 0.000 2.093 226 L HA -0.135 4.206 4.340 0.001 0.000 0.208 226 L C 2.290 179.141 176.870 -0.033 0.000 1.085 226 L CA 0.881 55.641 54.840 -0.133 0.000 0.755 226 L CB -0.180 41.810 42.059 -0.114 0.000 0.904 226 L HN -0.011 nan 8.230 nan 0.000 0.435 227 V N 0.244 120.211 119.914 0.088 0.000 2.295 227 V HA -0.312 3.808 4.120 0.001 0.000 0.246 227 V C 2.614 178.741 176.094 0.055 0.000 1.049 227 V CA 1.897 64.318 62.300 0.202 0.000 1.024 227 V CB -0.579 31.327 31.823 0.138 0.000 0.648 227 V HN 0.448 nan 8.190 nan 0.000 0.447 228 K N -0.291 120.111 120.400 0.003 0.000 1.991 228 K HA -0.231 4.090 4.320 0.001 0.000 0.212 228 K C 2.243 178.816 176.600 -0.044 0.000 1.049 228 K CA 1.976 58.251 56.287 -0.019 0.000 0.932 228 K CB -0.435 32.051 32.500 -0.023 0.000 0.717 228 K HN 0.306 nan 8.250 nan 0.000 0.441 229 L N 2.039 123.216 121.223 -0.077 0.000 2.021 229 L HA -0.236 4.105 4.340 0.001 0.000 0.215 229 L C 2.440 179.244 176.870 -0.111 0.000 1.074 229 L CA 1.907 56.685 54.840 -0.103 0.000 0.760 229 L CB -0.810 41.147 42.059 -0.170 0.000 0.889 229 L HN 0.197 nan 8.230 nan 0.000 0.433 230 R N -0.879 119.508 120.500 -0.189 0.000 2.096 230 R HA -0.159 4.182 4.340 0.001 0.000 0.235 230 R C 2.085 178.328 176.300 -0.094 0.000 1.127 230 R CA 1.406 57.400 56.100 -0.176 0.000 0.968 230 R CB -0.148 29.907 30.300 -0.408 0.000 0.861 230 R HN 0.466 nan 8.270 nan 0.000 0.440 231 E N 1.015 121.171 120.200 -0.073 0.000 2.085 231 E HA -0.218 4.133 4.350 0.001 0.000 0.194 231 E C 1.795 178.378 176.600 -0.028 0.000 0.994 231 E CA 1.790 58.163 56.400 -0.045 0.000 0.801 231 E CB -0.157 29.527 29.700 -0.027 0.000 0.743 231 E HN 0.672 nan 8.360 nan 0.000 0.453 232 E N 0.450 120.638 120.200 -0.020 0.000 2.274 232 E HA -0.094 4.257 4.350 0.001 0.000 0.194 232 E C 2.205 178.814 176.600 0.014 0.000 0.996 232 E CA 0.544 56.941 56.400 -0.004 0.000 0.840 232 E CB -0.264 29.435 29.700 -0.002 0.000 0.772 232 E HN 0.240 nan 8.360 nan 0.000 0.491 233 L N 0.863 122.103 121.223 0.029 0.000 2.249 233 L HA -0.006 4.335 4.340 0.001 0.000 0.207 233 L C 2.372 179.281 176.870 0.066 0.000 1.090 233 L CA 0.432 55.310 54.840 0.065 0.000 0.802 233 L CB -0.224 41.910 42.059 0.125 0.000 0.947 233 L HN -0.000 nan 8.230 nan 0.000 0.453 234 K N 0.472 120.894 120.400 0.037 0.000 2.071 234 K HA -0.237 4.084 4.320 0.001 0.000 0.217 234 K C -0.301 176.357 176.600 0.096 0.000 1.054 234 K CA 1.842 58.157 56.287 0.047 0.000 0.937 234 K CB -1.797 30.700 32.500 -0.006 0.000 0.719 234 K HN 0.295 nan 8.250 nan 0.000 0.454 235 P HA -0.167 nan 4.420 nan 0.000 0.215 235 P C 1.604 178.984 177.300 0.133 0.000 1.157 235 P CA 1.252 64.397 63.100 0.075 0.000 0.874 235 P CB -0.174 31.541 31.700 0.024 0.000 0.790 236 I N -1.000 119.625 120.570 0.092 0.000 2.226 236 I HA -0.200 3.971 4.170 0.001 0.000 0.245 236 I C 2.164 178.344 176.117 0.105 0.000 1.100 236 I CA 2.032 63.377 61.300 0.074 0.000 1.374 236 I CB -1.779 36.247 38.000 0.043 0.000 1.057 236 I HN -0.078 nan 8.210 nan 0.000 0.413 237 A N 0.724 123.636 122.820 0.154 0.000 1.935 237 A HA -0.145 4.176 4.320 0.001 0.000 0.214 237 A C 2.259 179.957 177.584 0.189 0.000 1.178 237 A CA 0.533 52.695 52.037 0.207 0.000 0.640 237 A CB -0.921 18.200 19.000 0.201 0.000 0.825 237 A HN 0.378 nan 8.150 nan 0.000 0.447 238 F N 1.356 121.333 119.950 0.045 0.000 2.161 238 F HA -0.129 4.398 4.527 0.001 0.000 0.300 238 F C 2.293 178.112 175.800 0.032 0.000 1.089 238 F CA 1.446 59.463 58.000 0.029 0.000 1.282 238 F CB -0.122 38.885 39.000 0.012 0.000 1.010 238 F HN 0.227 nan 8.300 nan 0.000 0.485 239 A N 0.317 123.263 122.820 0.209 0.000 2.172 239 A HA -0.071 4.250 4.320 0.001 0.000 0.216 239 A C 2.006 179.589 177.584 -0.002 0.000 1.154 239 A CA 1.052 53.143 52.037 0.091 0.000 0.701 239 A CB -0.564 18.504 19.000 0.113 0.000 0.789 239 A HN 0.528 nan 8.150 nan 0.000 0.465 240 R N -1.638 118.875 120.500 0.021 0.000 2.397 240 R HA 0.278 4.618 4.340 0.001 0.000 0.241 240 R C 0.924 177.248 176.300 0.040 0.000 0.914 240 R CA 0.472 56.594 56.100 0.036 0.000 1.071 240 R CB 0.302 30.648 30.300 0.076 0.000 1.116 240 R HN 0.593 nan 8.270 nan 0.000 0.524 241 G N 1.591 110.351 108.800 -0.068 0.000 2.132 241 G HA2 -0.181 3.780 3.960 0.001 0.000 0.228 241 G HA3 -0.181 3.780 3.960 0.001 0.000 0.228 241 G C -0.166 174.686 174.900 -0.080 0.000 1.000 241 G CA -0.396 44.625 45.100 -0.133 0.000 0.693 241 G HN 0.130 nan 8.290 nan 0.000 0.515 242 I N 0.546 121.101 120.570 -0.025 0.000 2.466 242 I HA 0.350 4.521 4.170 0.001 0.000 0.289 242 I C 0.332 176.450 176.117 0.001 0.000 1.026 242 I CA -1.329 59.951 61.300 -0.033 0.000 1.078 242 I CB 1.712 39.666 38.000 -0.076 0.000 1.249 242 I HN 0.034 nan 8.210 nan 0.000 0.429 243 K N 5.311 125.701 120.400 -0.016 0.000 2.339 243 K HA 0.316 4.636 4.320 0.001 0.000 0.286 243 K C -0.562 176.019 176.600 -0.032 0.000 1.050 243 K CA -0.704 55.591 56.287 0.014 0.000 0.956 243 K CB 1.326 33.835 32.500 0.015 0.000 0.990 243 K HN 0.254 nan 8.250 nan 0.000 0.475 244 L N 3.384 124.594 121.223 -0.022 0.000 2.264 244 L HA 0.114 4.455 4.340 0.001 0.000 0.287 244 L C 0.191 176.993 176.870 -0.113 0.000 1.039 244 L CA 0.150 54.949 54.840 -0.070 0.000 0.829 244 L CB 0.670 42.715 42.059 -0.023 0.000 1.211 244 L HN 0.738 nan 8.230 nan 0.000 0.427 245 S N 3.312 118.940 115.700 -0.120 0.000 2.646 245 S HA 0.353 4.824 4.470 0.001 0.000 0.273 245 S C 1.038 175.506 174.600 -0.221 0.000 1.168 245 S CA -0.304 57.808 58.200 -0.147 0.000 1.013 245 S CB 0.164 63.349 63.200 -0.026 0.000 1.098 245 S HN 0.431 nan 8.310 nan 0.000 0.544 246 F N 0.135 120.043 119.950 -0.070 0.000 2.502 246 F HA 0.099 4.626 4.527 0.001 0.000 0.298 246 F C 2.447 177.921 175.800 -0.544 0.000 1.111 246 F CA 0.411 58.233 58.000 -0.296 0.000 1.445 246 F CB -0.468 38.193 39.000 -0.566 0.000 1.081 246 F HN 0.294 nan 8.300 nan 0.000 0.558 247 M N 0.069 119.609 119.600 -0.100 0.000 2.108 247 M HA -0.118 4.363 4.480 0.001 0.000 0.261 247 M C -0.456 175.861 176.300 0.029 0.000 1.066 247 M CA 1.828 57.145 55.300 0.029 0.000 1.107 247 M CB -2.179 30.514 32.600 0.154 0.000 1.356 247 M HN -0.047 nan 8.290 nan 0.000 0.406 248 P HA -0.153 nan 4.420 nan 0.000 0.216 248 P C 1.410 178.589 177.300 -0.202 0.000 1.153 248 P CA 1.365 64.340 63.100 -0.207 0.000 0.858 248 P CB -0.264 31.174 31.700 -0.436 0.000 0.789 249 F N -2.110 117.803 119.950 -0.062 0.000 2.102 249 F HA -0.159 4.368 4.527 0.001 0.000 0.298 249 F C 2.163 178.080 175.800 0.194 0.000 1.105 249 F CA 1.254 59.251 58.000 -0.006 0.000 1.239 249 F CB -1.479 37.466 39.000 -0.092 0.000 0.991 249 F HN -0.149 nan 8.300 nan 0.000 0.474 250 F N -0.317 119.869 119.950 0.393 0.000 2.171 250 F HA -0.159 4.369 4.527 0.001 0.000 0.300 250 F C 2.157 178.304 175.800 0.578 0.000 1.090 250 F CA 0.686 58.982 58.000 0.494 0.000 1.293 250 F CB -1.466 37.872 39.000 0.564 0.000 1.013 250 F HN -0.077 nan 8.300 nan 0.000 0.486 251 L N -0.062 121.502 121.223 0.568 0.000 2.027 251 L HA -0.161 4.179 4.340 0.001 0.000 0.206 251 L C 2.420 179.502 176.870 0.353 0.000 1.074 251 L CA 1.599 56.697 54.840 0.430 0.000 0.745 251 L CB -1.135 41.089 42.059 0.276 0.000 0.898 251 L HN -0.044 nan 8.230 nan 0.000 0.433 252 K N -0.154 120.397 120.400 0.252 0.000 2.057 252 K HA -0.053 4.268 4.320 0.001 0.000 0.206 252 K C 2.047 178.778 176.600 0.219 0.000 1.050 252 K CA 1.475 57.868 56.287 0.176 0.000 0.935 252 K CB -0.449 32.096 32.500 0.077 0.000 0.715 252 K HN 0.232 nan 8.250 nan 0.000 0.439 253 A N 0.422 123.417 122.820 0.292 0.000 1.898 253 A HA -0.015 4.306 4.320 0.001 0.000 0.216 253 A C 2.354 180.308 177.584 0.617 0.000 1.181 253 A CA 1.909 54.142 52.037 0.325 0.000 0.620 253 A CB -1.034 18.053 19.000 0.145 0.000 0.819 253 A HN 0.386 nan 8.150 nan 0.000 0.442 254 A N -0.744 122.565 122.820 0.815 0.000 1.883 254 A HA -0.159 4.162 4.320 0.001 0.000 0.217 254 A C 2.490 180.292 177.584 0.364 0.000 1.186 254 A CA 2.304 54.756 52.037 0.692 0.000 0.624 254 A CB -1.135 18.224 19.000 0.598 0.000 0.822 254 A HN 0.520 nan 8.150 nan 0.000 0.444 255 S N -0.494 115.376 115.700 0.284 0.000 2.353 255 S HA -0.156 4.315 4.470 0.001 0.000 0.222 255 S C 1.942 176.717 174.600 0.291 0.000 1.035 255 S CA 1.658 60.002 58.200 0.240 0.000 1.025 255 S CB -0.557 62.828 63.200 0.308 0.000 0.902 255 S HN 0.472 nan 8.310 nan 0.000 0.440 256 L N 0.733 122.121 121.223 0.275 0.000 2.043 256 L HA -0.106 4.235 4.340 0.001 0.000 0.212 256 L C 2.759 179.890 176.870 0.434 0.000 1.075 256 L CA 1.376 56.388 54.840 0.285 0.000 0.752 256 L CB -0.996 41.110 42.059 0.079 0.000 0.891 256 L HN 0.485 nan 8.230 nan 0.000 0.432 257 G N -0.146 108.966 108.800 0.519 0.000 2.422 257 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 257 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 257 G C 1.597 176.828 174.900 0.552 0.000 1.146 257 G CA 0.510 45.952 45.100 0.570 0.000 0.769 257 G HN 0.272 nan 8.290 nan 0.000 0.547 258 L N 0.017 121.401 121.223 0.269 0.000 2.217 258 L HA 0.088 4.428 4.340 0.001 0.000 0.211 258 L C 2.758 179.676 176.870 0.081 0.000 1.107 258 L CA 0.156 54.950 54.840 -0.076 0.000 0.783 258 L CB -0.351 41.303 42.059 -0.676 0.000 0.919 258 L HN 0.157 nan 8.230 nan 0.000 0.442 259 L N -0.618 120.749 121.223 0.241 0.000 2.043 259 L HA -0.247 4.093 4.340 0.001 0.000 0.212 259 L C 2.736 179.642 176.870 0.060 0.000 1.075 259 L CA 1.203 56.162 54.840 0.199 0.000 0.752 259 L CB -0.553 41.616 42.059 0.183 0.000 0.891 259 L HN 0.371 nan 8.230 nan 0.000 0.432 260 Q N -0.840 118.973 119.800 0.023 0.000 2.245 260 Q HA 0.030 4.371 4.340 0.001 0.000 0.201 260 Q C 0.066 175.699 176.000 -0.612 0.000 0.955 260 Q CA 0.970 56.603 55.803 -0.284 0.000 0.870 260 Q CB 0.270 28.811 28.738 -0.329 0.000 0.945 260 Q HN 0.385 nan 8.270 nan 0.000 0.461 261 F N 0.581 120.573 119.950 0.069 0.000 2.531 261 F HA 0.293 4.820 4.527 0.001 0.000 0.333 261 F C -1.724 174.037 175.800 -0.066 0.000 1.292 261 F CA -2.089 55.913 58.000 0.002 0.000 1.184 261 F CB 1.480 40.479 39.000 -0.000 0.000 1.426 261 F HN -0.068 nan 8.300 nan 0.000 0.559 262 P HA -0.067 nan 4.420 nan 0.000 0.222 262 P C 2.124 179.507 177.300 0.138 0.000 1.153 262 P CA 0.882 64.060 63.100 0.130 0.000 0.798 262 P CB 0.650 32.463 31.700 0.189 0.000 0.796 263 I N -0.541 120.132 120.570 0.170 0.000 2.381 263 I HA -0.245 3.926 4.170 0.001 0.000 0.255 263 I C 1.766 177.789 176.117 -0.157 0.000 1.140 263 I CA 1.273 62.535 61.300 -0.064 0.000 1.404 263 I CB -0.147 37.859 38.000 0.010 0.000 1.075 263 I HN -0.119 nan 8.210 nan 0.000 0.433 264 L N -0.140 120.984 121.223 -0.165 0.000 2.465 264 L HA -0.114 4.226 4.340 0.001 0.000 0.224 264 L C 1.005 177.791 176.870 -0.141 0.000 1.145 264 L CA 0.656 55.355 54.840 -0.234 0.000 0.834 264 L CB -0.458 41.291 42.059 -0.518 0.000 0.944 264 L HN 0.245 nan 8.230 nan 0.000 0.451 265 N N 0.437 119.045 118.700 -0.153 0.000 2.635 265 N HA 0.385 5.126 4.740 0.001 0.000 0.307 265 N C -0.548 174.938 175.510 -0.039 0.000 1.433 265 N CA -0.087 52.911 53.050 -0.086 0.000 0.973 265 N CB 0.472 38.857 38.487 -0.170 0.000 1.304 265 N HN 0.147 nan 8.380 nan 0.000 0.507 266 A N -0.748 122.014 122.820 -0.096 0.000 2.485 266 A HA 0.827 5.148 4.320 0.001 0.000 0.292 266 A C -0.733 176.776 177.584 -0.125 0.000 1.147 266 A CA -0.647 51.282 52.037 -0.181 0.000 0.750 266 A CB 1.662 20.398 19.000 -0.440 0.000 1.331 266 A HN 0.189 nan 8.150 nan 0.000 0.419 267 S N -1.360 114.263 115.700 -0.130 0.000 2.599 267 S HA 0.755 5.225 4.470 0.001 0.000 0.287 267 S C -1.401 173.143 174.600 -0.093 0.000 1.105 267 S CA -0.367 57.783 58.200 -0.083 0.000 0.899 267 S CB 1.648 64.825 63.200 -0.039 0.000 1.100 267 S HN 1.000 nan 8.310 nan 0.000 0.482 268 V N 2.868 122.742 119.914 -0.067 0.000 2.962 268 V HA 0.441 4.562 4.120 0.001 0.000 0.313 268 V C -0.577 175.497 176.094 -0.033 0.000 1.099 268 V CA -0.718 61.546 62.300 -0.059 0.000 0.971 268 V CB 2.278 34.062 31.823 -0.065 0.000 1.028 268 V HN 1.057 nan 8.190 nan 0.000 0.430 269 D N 1.644 122.030 120.400 -0.023 0.000 2.430 269 D HA 0.149 4.789 4.640 0.001 0.000 0.285 269 D C 1.069 177.364 176.300 -0.009 0.000 1.210 269 D CA -0.141 53.852 54.000 -0.012 0.000 1.080 269 D CB 0.252 41.048 40.800 -0.006 0.000 1.134 269 D HN 0.363 nan 8.370 nan 0.000 0.562 270 E N -0.190 120.007 120.200 -0.005 0.000 2.000 270 E HA -0.193 4.157 4.350 0.001 0.000 0.199 270 E C 0.676 177.275 176.600 -0.001 0.000 1.011 270 E CA 1.069 57.468 56.400 -0.002 0.000 0.836 270 E CB -0.460 29.239 29.700 -0.000 0.000 0.778 270 E HN 0.554 nan 8.360 nan 0.000 0.462 271 N N -0.746 117.953 118.700 -0.001 0.000 2.558 271 N HA 0.041 4.782 4.740 0.001 0.000 0.281 271 N C -0.973 174.536 175.510 -0.001 0.000 1.219 271 N CA -0.095 52.955 53.050 0.001 0.000 0.942 271 N CB -0.235 38.254 38.487 0.002 0.000 1.241 271 N HN 0.190 nan 8.380 nan 0.000 0.511 272 C N 0.990 120.287 119.300 -0.006 0.000 4.067 272 C HA -0.142 4.319 4.460 0.001 0.000 0.305 272 C C 1.216 176.202 174.990 -0.007 0.000 1.305 272 C CA 0.425 59.436 59.018 -0.011 0.000 2.111 272 C CB -1.756 25.977 27.740 -0.010 0.000 1.339 272 C HN 0.621 nan 8.230 nan 0.000 0.668 273 Q N -0.271 119.526 119.800 -0.004 0.000 2.316 273 Q HA 0.187 4.527 4.340 0.001 0.000 0.235 273 Q C 0.315 176.317 176.000 0.004 0.000 0.863 273 Q CA 0.510 56.314 55.803 0.001 0.000 0.939 273 Q CB 0.388 29.128 28.738 0.003 0.000 1.108 273 Q HN 0.905 nan 8.270 nan 0.000 0.522 274 N N 0.244 118.944 118.700 -0.000 0.000 2.235 274 N HA 0.450 5.191 4.740 0.001 0.000 0.293 274 N C -1.346 174.157 175.510 -0.012 0.000 1.083 274 N CA -0.403 52.651 53.050 0.006 0.000 0.801 274 N CB 2.416 40.910 38.487 0.012 0.000 1.559 274 N HN -0.083 nan 8.380 nan 0.000 0.472 275 I N 1.065 121.628 120.570 -0.010 0.000 2.441 275 I HA 0.378 4.548 4.170 0.001 0.000 0.295 275 I C -0.389 175.711 176.117 -0.029 0.000 0.994 275 I CA -0.528 60.722 61.300 -0.083 0.000 1.144 275 I CB 1.915 39.816 38.000 -0.166 0.000 1.314 275 I HN 0.397 nan 8.210 nan 0.000 0.445 276 T N 5.265 119.778 114.554 -0.069 0.000 2.809 276 T HA 0.401 4.752 4.350 0.001 0.000 0.296 276 T C -0.648 174.024 174.700 -0.046 0.000 1.015 276 T CA -0.355 61.753 62.100 0.015 0.000 0.954 276 T CB 0.207 69.085 68.868 0.017 0.000 0.950 276 T HN 0.147 nan 8.240 nan 0.000 0.450 277 Y N 2.977 123.282 120.300 0.008 0.000 2.393 277 Y HA 0.305 4.855 4.550 0.001 0.000 0.338 277 Y C 1.088 177.002 175.900 0.024 0.000 1.029 277 Y CA -0.405 57.702 58.100 0.012 0.000 1.239 277 Y CB 0.643 39.107 38.460 0.007 0.000 1.170 277 Y HN 0.312 nan 8.280 nan 0.000 0.515 278 K N 2.526 123.016 120.400 0.150 0.000 2.185 278 K HA 0.531 4.851 4.320 0.001 0.000 0.269 278 K C 0.462 177.149 176.600 0.145 0.000 0.987 278 K CA -0.322 56.039 56.287 0.122 0.000 0.865 278 K CB 1.762 34.316 32.500 0.091 0.000 1.090 278 K HN 0.787 nan 8.250 nan 0.000 0.450 279 A N 2.613 125.493 122.820 0.101 0.000 1.873 279 A HA -0.040 4.280 4.320 0.001 0.000 0.215 279 A C 0.854 178.454 177.584 0.027 0.000 1.186 279 A CA 1.035 53.108 52.037 0.059 0.000 0.616 279 A CB 0.011 19.026 19.000 0.024 0.000 0.823 279 A HN 0.598 nan 8.150 nan 0.000 0.442 280 S N 0.318 116.048 115.700 0.051 0.000 2.528 280 S HA 0.260 4.731 4.470 0.001 0.000 0.277 280 S C -0.434 174.276 174.600 0.182 0.000 1.297 280 S CA -0.258 57.968 58.200 0.043 0.000 1.052 280 S CB -0.042 63.188 63.200 0.050 0.000 0.917 280 S HN 0.549 nan 8.310 nan 0.000 0.492 281 H N 3.219 122.315 119.070 0.044 0.000 2.908 281 H HA 0.194 4.750 4.556 0.001 0.000 0.269 281 H C -0.406 174.967 175.328 0.076 0.000 1.303 281 H CA -0.714 55.364 56.048 0.051 0.000 1.341 281 H CB 0.062 29.847 29.762 0.038 0.000 1.519 281 H HN 0.369 nan 8.280 nan 0.000 0.505 282 N N 4.587 123.408 118.700 0.202 0.000 2.678 282 N HA 0.162 4.903 4.740 0.001 0.000 0.231 282 N C -0.302 175.317 175.510 0.181 0.000 1.038 282 N CA -0.184 52.960 53.050 0.157 0.000 0.932 282 N CB 0.847 39.403 38.487 0.115 0.000 1.176 282 N HN 0.519 nan 8.380 nan 0.000 0.511 283 I N 0.660 121.352 120.570 0.202 0.000 2.352 283 I HA 0.209 4.380 4.170 0.001 0.000 0.290 283 I C 1.359 177.591 176.117 0.193 0.000 1.036 283 I CA -0.680 60.773 61.300 0.256 0.000 1.336 283 I CB 0.768 38.955 38.000 0.311 0.000 1.407 283 I HN 0.259 nan 8.210 nan 0.000 0.497 284 G N 7.469 116.369 108.800 0.167 0.000 2.442 284 G HA2 0.389 4.349 3.960 0.001 0.000 0.249 284 G HA3 0.389 4.349 3.960 0.001 0.000 0.249 284 G C -0.196 174.773 174.900 0.114 0.000 1.263 284 G CA -0.422 44.746 45.100 0.113 0.000 0.846 284 G HN 0.450 nan 8.290 nan 0.000 0.555 285 I N 1.997 122.624 120.570 0.095 0.000 2.359 285 I HA 0.304 4.475 4.170 0.001 0.000 0.284 285 I C 0.781 176.938 176.117 0.066 0.000 1.018 285 I CA -1.170 60.185 61.300 0.092 0.000 1.173 285 I CB 0.696 38.750 38.000 0.091 0.000 1.326 285 I HN 0.532 nan 8.210 nan 0.000 0.462 286 A N 8.188 131.041 122.820 0.055 0.000 2.492 286 A HA 0.553 4.874 4.320 0.001 0.000 0.254 286 A C 0.033 177.643 177.584 0.043 0.000 1.091 286 A CA 0.140 52.202 52.037 0.042 0.000 0.768 286 A CB 0.332 19.348 19.000 0.027 0.000 1.028 286 A HN 0.784 nan 8.150 nan 0.000 0.498 287 M N 2.101 121.725 119.600 0.040 0.000 2.457 287 M HA 0.302 4.782 4.480 0.001 0.000 0.300 287 M C -1.470 174.848 176.300 0.031 0.000 1.141 287 M CA -0.568 54.752 55.300 0.033 0.000 0.901 287 M CB 2.392 35.007 32.600 0.026 0.000 1.687 287 M HN 0.643 nan 8.290 nan 0.000 0.449 288 D N 2.200 122.616 120.400 0.027 0.000 2.308 288 D HA 0.391 5.032 4.640 0.001 0.000 0.242 288 D C -0.087 176.218 176.300 0.010 0.000 1.059 288 D CA 0.029 54.046 54.000 0.028 0.000 0.830 288 D CB 1.952 42.774 40.800 0.036 0.000 1.161 288 D HN 0.645 nan 8.370 nan 0.000 0.494 289 T N -1.534 113.014 114.554 -0.010 0.000 2.892 289 T HA 0.204 4.555 4.350 0.001 0.000 0.280 289 T C 1.062 175.754 174.700 -0.013 0.000 1.004 289 T CA -0.669 61.411 62.100 -0.033 0.000 0.950 289 T CB 0.887 69.700 68.868 -0.092 0.000 1.309 289 T HN 0.234 nan 8.240 nan 0.000 0.592 290 E N 0.249 120.436 120.200 -0.022 0.000 2.533 290 E HA -0.098 4.253 4.350 0.001 0.000 0.203 290 E C 0.869 177.485 176.600 0.026 0.000 1.101 290 E CA 0.541 56.944 56.400 0.005 0.000 0.894 290 E CB -0.169 29.529 29.700 -0.004 0.000 0.843 290 E HN 0.584 nan 8.360 nan 0.000 0.552 291 Q N -0.404 119.382 119.800 -0.024 0.000 2.084 291 Q HA 0.195 4.536 4.340 0.001 0.000 0.230 291 Q C 0.614 176.641 176.000 0.046 0.000 0.806 291 Q CA 0.102 55.880 55.803 -0.042 0.000 1.083 291 Q CB 1.557 30.113 28.738 -0.304 0.000 1.208 291 Q HN 0.288 nan 8.270 nan 0.000 0.462 292 G N 1.890 110.742 108.800 0.086 0.000 2.550 292 G HA2 -0.331 3.629 3.960 0.001 0.000 0.277 292 G HA3 -0.331 3.629 3.960 0.001 0.000 0.277 292 G C -0.368 174.592 174.900 0.100 0.000 1.190 292 G CA -0.198 44.973 45.100 0.118 0.000 0.971 292 G HN 0.284 nan 8.290 nan 0.000 0.559 293 L N 1.093 122.409 121.223 0.155 0.000 2.500 293 L HA 0.697 5.038 4.340 0.001 0.000 0.272 293 L C 0.265 177.235 176.870 0.167 0.000 1.149 293 L CA 0.357 55.276 54.840 0.131 0.000 0.897 293 L CB 0.136 42.263 42.059 0.112 0.000 1.178 293 L HN 0.584 nan 8.230 nan 0.000 0.473 294 I N 4.955 125.583 120.570 0.097 0.000 2.533 294 I HA 0.385 4.556 4.170 0.001 0.000 0.290 294 I C -1.066 175.091 176.117 0.068 0.000 1.056 294 I CA -0.634 60.721 61.300 0.092 0.000 1.057 294 I CB 1.944 39.952 38.000 0.012 0.000 1.240 294 I HN 0.247 nan 8.210 nan 0.000 0.423 295 V N 8.588 128.547 119.914 0.075 0.000 2.320 295 V HA 0.317 4.438 4.120 0.001 0.000 0.257 295 V C -2.183 173.947 176.094 0.060 0.000 0.996 295 V CA -1.108 61.229 62.300 0.061 0.000 0.928 295 V CB 0.514 32.370 31.823 0.056 0.000 1.169 295 V HN 0.574 nan 8.190 nan 0.000 0.475 296 P HA 0.340 nan 4.420 nan 0.000 0.276 296 P C -0.946 176.391 177.300 0.062 0.000 1.252 296 P CA -0.221 62.910 63.100 0.052 0.000 0.802 296 P CB 1.363 33.086 31.700 0.038 0.000 1.035 297 N N -1.376 117.362 118.700 0.064 0.000 2.262 297 N HA 0.420 5.161 4.740 0.001 0.000 0.295 297 N C -1.251 174.301 175.510 0.071 0.000 1.161 297 N CA -1.065 52.034 53.050 0.081 0.000 0.767 297 N CB 1.203 39.746 38.487 0.092 0.000 1.499 297 N HN -0.036 nan 8.380 nan 0.000 0.476 298 V N 1.475 121.438 119.914 0.083 0.000 2.408 298 V HA 0.203 4.323 4.120 0.001 0.000 0.267 298 V C 0.195 176.336 176.094 0.078 0.000 1.047 298 V CA -0.584 61.757 62.300 0.068 0.000 0.937 298 V CB 0.344 32.210 31.823 0.072 0.000 0.999 298 V HN 0.588 nan 8.190 nan 0.000 0.472 299 K N 4.190 124.625 120.400 0.058 0.000 2.326 299 K HA 0.185 4.506 4.320 0.001 0.000 0.275 299 K C 0.635 177.269 176.600 0.056 0.000 1.018 299 K CA -0.073 56.249 56.287 0.058 0.000 0.962 299 K CB 0.168 32.693 32.500 0.041 0.000 0.953 299 K HN 0.710 nan 8.250 nan 0.000 0.475 300 N N 0.975 119.712 118.700 0.061 0.000 2.725 300 N HA -0.169 4.572 4.740 0.001 0.000 0.251 300 N C 0.859 176.394 175.510 0.042 0.000 1.031 300 N CA 0.519 53.589 53.050 0.034 0.000 0.720 300 N CB -1.401 37.093 38.487 0.011 0.000 0.930 300 N HN 0.308 nan 8.380 nan 0.000 0.543 301 V N 0.609 120.580 119.914 0.094 0.000 2.380 301 V HA -0.336 3.784 4.120 0.001 0.000 0.251 301 V C 2.648 178.791 176.094 0.082 0.000 1.063 301 V CA 2.447 64.812 62.300 0.108 0.000 1.055 301 V CB -0.244 31.683 31.823 0.173 0.000 0.657 301 V HN 0.598 nan 8.190 nan 0.000 0.455 302 Q N 1.685 121.504 119.800 0.031 0.000 2.248 302 Q HA -0.203 4.138 4.340 0.001 0.000 0.208 302 Q C 1.648 177.632 176.000 -0.025 0.000 0.984 302 Q CA 2.454 58.232 55.803 -0.041 0.000 0.875 302 Q CB -0.770 27.776 28.738 -0.321 0.000 0.910 302 Q HN 0.849 nan 8.270 nan 0.000 0.433 303 I N -3.001 117.558 120.570 -0.020 0.000 3.762 303 I HA 0.456 4.627 4.170 0.001 0.000 0.333 303 I C -0.065 176.056 176.117 0.008 0.000 1.566 303 I CA -0.731 60.563 61.300 -0.009 0.000 1.129 303 I CB 0.422 38.412 38.000 -0.017 0.000 1.218 303 I HN -0.164 nan 8.210 nan 0.000 0.456 304 R N 1.301 121.813 120.500 0.019 0.000 2.740 304 R HA 0.529 4.869 4.340 0.001 0.000 0.282 304 R C -0.006 176.308 176.300 0.023 0.000 0.969 304 R CA -0.580 55.533 56.100 0.022 0.000 0.918 304 R CB 2.411 32.722 30.300 0.019 0.000 1.175 304 R HN 0.459 nan 8.270 nan 0.000 0.464 305 S N 1.093 116.813 115.700 0.034 0.000 2.603 305 S HA 0.152 4.623 4.470 0.001 0.000 0.268 305 S C 1.513 176.116 174.600 0.005 0.000 1.317 305 S CA -0.608 57.614 58.200 0.037 0.000 1.012 305 S CB 0.647 63.897 63.200 0.083 0.000 0.926 305 S HN 0.621 nan 8.310 nan 0.000 0.539 306 I N 0.543 121.096 120.570 -0.029 0.000 2.194 306 I HA -0.156 4.015 4.170 0.001 0.000 0.246 306 I C 2.149 178.192 176.117 -0.124 0.000 1.093 306 I CA 1.760 62.973 61.300 -0.145 0.000 1.355 306 I CB -0.361 37.482 38.000 -0.262 0.000 1.046 306 I HN 0.811 nan 8.210 nan 0.000 0.413 307 F N 1.798 121.669 119.950 -0.131 0.000 2.102 307 F HA -0.238 4.289 4.527 0.001 0.000 0.298 307 F C 2.403 178.157 175.800 -0.077 0.000 1.105 307 F CA 1.790 59.729 58.000 -0.101 0.000 1.239 307 F CB -0.286 38.675 39.000 -0.066 0.000 0.991 307 F HN 0.042 nan 8.300 nan 0.000 0.474 308 E N 0.551 120.755 120.200 0.007 0.000 2.097 308 E HA -0.258 4.092 4.350 0.001 0.000 0.196 308 E C 2.241 178.733 176.600 -0.180 0.000 1.000 308 E CA 1.997 58.345 56.400 -0.086 0.000 0.804 308 E CB -0.375 29.346 29.700 0.036 0.000 0.740 308 E HN 0.526 nan 8.360 nan 0.000 0.454 309 I N 1.006 121.487 120.570 -0.147 0.000 2.252 309 I HA -0.242 3.929 4.170 0.001 0.000 0.245 309 I C 2.547 178.553 176.117 -0.185 0.000 1.102 309 I CA 0.896 62.123 61.300 -0.122 0.000 1.385 309 I CB -0.311 37.643 38.000 -0.077 0.000 1.064 309 I HN 0.067 nan 8.210 nan 0.000 0.414 310 A N 0.542 123.192 122.820 -0.284 0.000 1.851 310 A HA -0.253 4.068 4.320 0.001 0.000 0.216 310 A C 2.403 179.798 177.584 -0.315 0.000 1.195 310 A CA 2.718 54.575 52.037 -0.301 0.000 0.622 310 A CB -1.337 17.449 19.000 -0.357 0.000 0.831 310 A HN 0.378 nan 8.150 nan 0.000 0.444 311 T N -0.391 113.869 114.554 -0.490 0.000 2.620 311 T HA -0.246 4.104 4.350 0.001 0.000 0.267 311 T C 1.902 176.480 174.700 -0.203 0.000 1.044 311 T CA 2.136 63.998 62.100 -0.397 0.000 1.161 311 T CB -0.349 68.228 68.868 -0.485 0.000 0.862 311 T HN 0.665 nan 8.240 nan 0.000 0.438 312 E N 0.651 120.753 120.200 -0.164 0.000 2.150 312 E HA -0.009 4.341 4.350 0.001 0.000 0.193 312 E C 2.048 178.609 176.600 -0.066 0.000 0.985 312 E CA 0.851 57.198 56.400 -0.088 0.000 0.814 312 E CB -0.515 29.151 29.700 -0.057 0.000 0.752 312 E HN 0.484 nan 8.360 nan 0.000 0.466 313 L N 0.287 121.464 121.223 -0.077 0.000 2.056 313 L HA -0.157 4.183 4.340 0.001 0.000 0.207 313 L C 1.981 178.823 176.870 -0.047 0.000 1.078 313 L CA 1.155 55.968 54.840 -0.045 0.000 0.749 313 L CB -0.402 41.631 42.059 -0.043 0.000 0.901 313 L HN 0.175 nan 8.230 nan 0.000 0.433 314 N N -0.108 118.546 118.700 -0.077 0.000 2.104 314 N HA -0.211 4.529 4.740 0.001 0.000 0.190 314 N C 1.840 177.320 175.510 -0.050 0.000 1.024 314 N CA 1.141 54.152 53.050 -0.066 0.000 0.853 314 N CB -0.223 38.209 38.487 -0.092 0.000 1.008 314 N HN 0.166 nan 8.380 nan 0.000 0.424 315 R N 0.513 120.981 120.500 -0.053 0.000 2.083 315 R HA -0.030 4.311 4.340 0.001 0.000 0.237 315 R C 1.957 178.243 176.300 -0.024 0.000 1.137 315 R CA 1.064 57.142 56.100 -0.037 0.000 0.951 315 R CB -0.317 29.962 30.300 -0.036 0.000 0.851 315 R HN 0.221 nan 8.270 nan 0.000 0.434 316 L N 0.216 121.427 121.223 -0.020 0.000 2.083 316 L HA -0.194 4.147 4.340 0.001 0.000 0.209 316 L C 2.678 179.543 176.870 -0.008 0.000 1.083 316 L CA 1.354 56.189 54.840 -0.008 0.000 0.752 316 L CB -0.449 41.612 42.059 0.003 0.000 0.899 316 L HN 0.339 nan 8.230 nan 0.000 0.433 317 Q N 0.110 119.903 119.800 -0.011 0.000 2.046 317 Q HA -0.253 4.088 4.340 0.001 0.000 0.200 317 Q C 2.227 178.219 176.000 -0.013 0.000 0.975 317 Q CA 1.628 57.426 55.803 -0.008 0.000 0.836 317 Q CB 0.062 28.795 28.738 -0.007 0.000 0.896 317 Q HN 0.196 nan 8.270 nan 0.000 0.428 318 K N 0.271 120.661 120.400 -0.017 0.000 2.001 318 K HA -0.209 4.111 4.320 0.001 0.000 0.214 318 K C 1.823 178.411 176.600 -0.019 0.000 1.050 318 K CA 1.281 57.557 56.287 -0.018 0.000 0.934 318 K CB -0.381 32.106 32.500 -0.021 0.000 0.718 318 K HN 0.051 nan 8.250 nan 0.000 0.443 319 L N 0.186 121.397 121.223 -0.019 0.000 2.012 319 L HA -0.074 4.266 4.340 0.001 0.000 0.210 319 L C 2.398 179.252 176.870 -0.027 0.000 1.073 319 L CA 2.384 57.212 54.840 -0.021 0.000 0.748 319 L CB -1.543 40.506 42.059 -0.017 0.000 0.891 319 L HN 0.478 nan 8.230 nan 0.000 0.431 320 G N -1.433 107.352 108.800 -0.024 0.000 2.418 320 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 320 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 320 G C 1.574 176.450 174.900 -0.040 0.000 1.158 320 G CA 1.087 46.167 45.100 -0.033 0.000 0.771 320 G HN 0.535 nan 8.290 nan 0.000 0.545 321 S N -0.071 115.612 115.700 -0.028 0.000 2.603 321 S HA 0.491 4.961 4.470 0.001 0.000 0.220 321 S C 1.852 176.434 174.600 -0.030 0.000 0.967 321 S CA 0.836 59.020 58.200 -0.027 0.000 0.920 321 S CB 0.369 63.560 63.200 -0.015 0.000 0.773 321 S HN 0.518 nan 8.310 nan 0.000 0.529 322 A N 0.625 123.425 122.820 -0.033 0.000 2.390 322 A HA 0.661 4.982 4.320 0.001 0.000 0.232 322 A C 1.565 179.122 177.584 -0.045 0.000 1.233 322 A CA 0.148 52.165 52.037 -0.032 0.000 0.907 322 A CB -0.773 18.212 19.000 -0.026 0.000 0.967 322 A HN 1.371 nan 8.150 nan 0.000 0.512 323 G N -0.417 108.346 108.800 -0.062 0.000 2.225 323 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 323 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 323 G C 0.262 175.115 174.900 -0.077 0.000 1.024 323 G CA 0.665 45.711 45.100 -0.091 0.000 0.784 323 G HN 0.587 nan 8.290 nan 0.000 0.507 324 Q N -1.160 118.607 119.800 -0.054 0.000 2.115 324 Q HA 0.322 4.663 4.340 0.001 0.000 0.249 324 Q C 0.403 176.386 176.000 -0.027 0.000 0.830 324 Q CA -0.763 55.019 55.803 -0.036 0.000 1.104 324 Q CB 0.678 29.400 28.738 -0.027 0.000 1.207 324 Q HN 0.325 nan 8.270 nan 0.000 0.464 325 L N 1.986 123.190 121.223 -0.032 0.000 2.485 325 L HA 0.074 4.414 4.340 0.001 0.000 0.275 325 L C 0.844 177.712 176.870 -0.002 0.000 1.207 325 L CA 0.713 55.544 54.840 -0.015 0.000 0.855 325 L CB 0.818 42.868 42.059 -0.015 0.000 1.114 325 L HN 0.196 nan 8.230 nan 0.000 0.485 326 S N 1.481 117.186 115.700 0.007 0.000 2.616 326 S HA 0.248 4.718 4.470 0.001 0.000 0.277 326 S C 1.313 175.929 174.600 0.026 0.000 1.234 326 S CA -0.086 58.123 58.200 0.014 0.000 1.028 326 S CB 1.050 64.257 63.200 0.012 0.000 0.988 326 S HN 0.689 nan 8.310 nan 0.000 0.522 327 T N 2.856 117.428 114.554 0.031 0.000 2.572 327 T HA -0.264 4.087 4.350 0.001 0.000 0.258 327 T C 1.708 176.428 174.700 0.033 0.000 1.154 327 T CA 2.544 64.665 62.100 0.036 0.000 1.157 327 T CB -1.027 67.860 68.868 0.031 0.000 0.856 327 T HN 0.795 nan 8.240 nan 0.000 0.443 328 N N 0.842 119.558 118.700 0.027 0.000 2.223 328 N HA -0.113 4.627 4.740 0.001 0.000 0.185 328 N C 1.379 176.907 175.510 0.030 0.000 1.016 328 N CA 1.162 54.228 53.050 0.026 0.000 0.863 328 N CB -0.347 38.152 38.487 0.021 0.000 0.983 328 N HN 0.454 nan 8.380 nan 0.000 0.429 329 D N 0.771 121.187 120.400 0.028 0.000 2.218 329 D HA -0.065 4.575 4.640 0.001 0.000 0.204 329 D C 1.597 177.921 176.300 0.039 0.000 0.976 329 D CA 0.575 54.593 54.000 0.030 0.000 0.853 329 D CB 0.129 40.942 40.800 0.022 0.000 0.939 329 D HN 0.145 nan 8.370 nan 0.000 0.481 330 L N 0.346 121.595 121.223 0.044 0.000 2.513 330 L HA 0.251 4.592 4.340 0.001 0.000 0.222 330 L C 1.016 177.917 176.870 0.051 0.000 1.096 330 L CA 0.207 55.079 54.840 0.054 0.000 0.857 330 L CB -0.294 41.804 42.059 0.066 0.000 1.026 330 L HN 0.028 nan 8.230 nan 0.000 0.469 331 I N -4.124 116.473 120.570 0.044 0.000 3.062 331 I HA 0.660 4.831 4.170 0.001 0.000 0.318 331 I C 1.340 177.483 176.117 0.044 0.000 1.026 331 I CA -0.282 61.042 61.300 0.040 0.000 1.096 331 I CB 0.808 38.828 38.000 0.033 0.000 1.348 331 I HN 0.166 nan 8.210 nan 0.000 0.543 332 G N 1.766 110.591 108.800 0.042 0.000 2.168 332 G HA2 -0.190 3.770 3.960 0.001 0.000 0.257 332 G HA3 -0.190 3.770 3.960 0.001 0.000 0.257 332 G C 0.514 175.450 174.900 0.061 0.000 0.997 332 G CA 0.154 45.282 45.100 0.047 0.000 0.708 332 G HN 1.363 nan 8.290 nan 0.000 0.520 333 G N -0.998 107.839 108.800 0.062 0.000 2.491 333 G HA2 0.529 4.489 3.960 0.001 0.000 0.238 333 G HA3 0.529 4.489 3.960 0.001 0.000 0.238 333 G C 1.027 175.980 174.900 0.088 0.000 1.277 333 G CA 1.037 46.184 45.100 0.080 0.000 0.851 333 G HN 1.343 nan 8.290 nan 0.000 0.573 334 T N -2.097 112.533 114.554 0.128 0.000 3.041 334 T HA 0.399 4.750 4.350 0.001 0.000 0.276 334 T C -0.131 174.697 174.700 0.213 0.000 0.948 334 T CA -0.172 62.009 62.100 0.135 0.000 0.885 334 T CB 0.141 69.091 68.868 0.136 0.000 1.175 334 T HN 0.589 nan 8.240 nan 0.000 0.529 335 F N 1.076 121.033 119.950 0.011 0.000 2.690 335 F HA 0.521 5.049 4.527 0.001 0.000 0.311 335 F C -1.849 173.981 175.800 0.050 0.000 1.111 335 F CA -0.355 57.647 58.000 0.003 0.000 1.003 335 F CB 1.641 40.626 39.000 -0.024 0.000 1.283 335 F HN -0.046 nan 8.300 nan 0.000 0.442 336 T N 5.980 120.310 114.554 -0.375 0.000 2.863 336 T HA 0.687 5.037 4.350 0.001 0.000 0.285 336 T C -0.950 173.639 174.700 -0.185 0.000 1.009 336 T CA -0.596 61.412 62.100 -0.153 0.000 0.989 336 T CB 1.689 70.483 68.868 -0.123 0.000 1.004 336 T HN 0.482 nan 8.240 nan 0.000 0.455 337 L N 2.014 123.258 121.223 0.034 0.000 2.334 337 L HA 0.776 5.117 4.340 0.001 0.000 0.273 337 L C 0.041 176.928 176.870 0.030 0.000 1.013 337 L CA -0.830 54.042 54.840 0.053 0.000 0.816 337 L CB 2.002 44.187 42.059 0.209 0.000 1.278 337 L HN 0.636 nan 8.230 nan 0.000 0.431 338 S N 1.433 117.124 115.700 -0.015 0.000 2.733 338 S HA 0.279 4.750 4.470 0.001 0.000 0.294 338 S C -0.776 173.826 174.600 0.004 0.000 1.149 338 S CA -0.778 57.424 58.200 0.002 0.000 1.034 338 S CB 0.990 64.176 63.200 -0.023 0.000 1.015 338 S HN 0.602 nan 8.310 nan 0.000 0.486 339 N N 5.099 123.834 118.700 0.057 0.000 3.034 339 N HA 0.186 4.926 4.740 0.001 0.000 0.265 339 N C 1.269 176.803 175.510 0.041 0.000 1.166 339 N CA -0.692 52.405 53.050 0.077 0.000 1.081 339 N CB -0.358 38.229 38.487 0.166 0.000 1.378 339 N HN 0.825 nan 8.380 nan 0.000 0.520 340 I N -0.741 119.826 120.570 -0.004 0.000 2.361 340 I HA 0.078 4.249 4.170 0.001 0.000 0.251 340 I C 1.780 177.894 176.117 -0.005 0.000 1.133 340 I CA 1.076 62.370 61.300 -0.011 0.000 1.413 340 I CB -0.332 37.647 38.000 -0.036 0.000 1.073 340 I HN 0.278 nan 8.210 nan 0.000 0.424 341 G N 1.258 110.053 108.800 -0.009 0.000 2.559 341 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 341 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 341 G C 1.663 176.577 174.900 0.024 0.000 1.126 341 G CA 0.773 45.867 45.100 -0.010 0.000 0.778 341 G HN 0.627 nan 8.290 nan 0.000 0.543 342 S N -0.330 115.400 115.700 0.051 0.000 2.555 342 S HA 0.150 4.620 4.470 0.001 0.000 0.230 342 S C 1.852 176.475 174.600 0.037 0.000 0.978 342 S CA 0.487 58.723 58.200 0.061 0.000 0.934 342 S CB -0.131 63.116 63.200 0.079 0.000 0.766 342 S HN 0.414 nan 8.310 nan 0.000 0.533 343 I N 0.015 120.598 120.570 0.021 0.000 3.366 343 I HA 0.436 4.607 4.170 0.001 0.000 0.267 343 I C 1.311 177.428 176.117 0.000 0.000 1.149 343 I CA 0.339 61.646 61.300 0.012 0.000 1.436 343 I CB 0.358 38.364 38.000 0.009 0.000 1.379 343 I HN 0.492 nan 8.210 nan 0.000 0.460 344 G N -0.168 108.627 108.800 -0.010 0.000 2.430 344 G HA2 0.511 4.471 3.960 0.001 0.000 0.300 344 G HA3 0.511 4.471 3.960 0.001 0.000 0.300 344 G C -0.989 173.888 174.900 -0.038 0.000 1.330 344 G CA -0.035 45.052 45.100 -0.023 0.000 0.813 344 G HN 0.542 nan 8.290 nan 0.000 0.487 345 G N -2.316 106.452 108.800 -0.052 0.000 2.525 345 G HA2 0.513 4.473 3.960 0.001 0.000 0.685 345 G HA3 0.513 4.473 3.960 0.001 0.000 0.685 345 G C 0.308 175.137 174.900 -0.118 0.000 1.285 345 G CA 0.637 45.696 45.100 -0.069 0.000 0.849 345 G HN 2.044 nan 8.290 nan 0.000 0.653 346 T N -1.859 112.608 114.554 -0.144 0.000 3.571 346 T HA 0.502 4.853 4.350 0.001 0.000 0.217 346 T C 0.852 175.332 174.700 -0.366 0.000 0.925 346 T CA 0.756 62.679 62.100 -0.295 0.000 1.376 346 T CB 0.264 68.957 68.868 -0.291 0.000 1.375 346 T HN 0.739 nan 8.240 nan 0.000 0.404 347 Y N 1.682 121.926 120.300 -0.094 0.000 2.519 347 Y HA 0.800 5.351 4.550 0.001 0.000 0.324 347 Y C 0.486 176.324 175.900 -0.103 0.000 1.214 347 Y CA -0.641 57.391 58.100 -0.114 0.000 1.260 347 Y CB 1.521 39.915 38.460 -0.110 0.000 1.311 347 Y HN 0.811 nan 8.280 nan 0.000 0.505 348 A N 1.150 124.017 122.820 0.078 0.000 2.602 348 A HA 0.652 4.972 4.320 0.001 0.000 0.290 348 A C -1.597 175.977 177.584 -0.018 0.000 1.114 348 A CA -0.943 51.094 52.037 0.000 0.000 0.683 348 A CB 1.996 20.972 19.000 -0.040 0.000 1.281 348 A HN 0.499 nan 8.150 nan 0.000 0.416 349 K N 2.048 122.431 120.400 -0.028 0.000 2.624 349 K HA 0.341 4.661 4.320 0.001 0.000 0.200 349 K C -2.615 173.974 176.600 -0.019 0.000 1.036 349 K CA -1.386 54.883 56.287 -0.029 0.000 1.029 349 K CB 0.744 33.219 32.500 -0.043 0.000 1.317 349 K HN 0.644 nan 8.250 nan 0.000 0.555 350 P HA 0.096 nan 4.420 nan 0.000 0.272 350 P C -0.341 176.995 177.300 0.061 0.000 1.240 350 P CA -0.501 62.599 63.100 -0.000 0.000 0.791 350 P CB 1.002 32.685 31.700 -0.028 0.000 0.978 351 V N 2.693 122.645 119.914 0.062 0.000 2.398 351 V HA 0.234 4.354 4.120 0.001 0.000 0.286 351 V C 0.875 177.073 176.094 0.173 0.000 1.026 351 V CA -0.738 61.652 62.300 0.150 0.000 0.868 351 V CB 0.983 32.835 31.823 0.049 0.000 0.982 351 V HN 0.388 nan 8.190 nan 0.000 0.443 352 I N 4.981 125.719 120.570 0.281 0.000 2.754 352 I HA 0.075 4.246 4.170 0.001 0.000 0.285 352 I C -0.349 175.788 176.117 0.034 0.000 1.166 352 I CA -0.089 61.221 61.300 0.017 0.000 1.417 352 I CB 0.481 38.351 38.000 -0.216 0.000 1.382 352 I HN 0.284 nan 8.210 nan 0.000 0.588 353 L N 8.587 129.802 121.223 -0.013 0.000 2.297 353 L HA 0.416 4.756 4.340 0.001 0.000 0.277 353 L C -2.108 174.757 176.870 -0.008 0.000 1.040 353 L CA -2.338 52.502 54.840 0.001 0.000 0.867 353 L CB 0.033 42.089 42.059 -0.005 0.000 1.244 353 L HN 0.255 nan 8.230 nan 0.000 0.433 354 P HA 0.063 nan 4.420 nan 0.000 0.264 354 P C -1.995 175.303 177.300 -0.005 0.000 1.179 354 P CA -0.624 62.472 63.100 -0.007 0.000 0.763 354 P CB -0.073 31.628 31.700 0.001 0.000 0.806 355 P HA 0.165 nan 4.420 nan 0.000 0.258 355 P C -0.001 177.284 177.300 -0.025 0.000 1.416 355 P CA 0.118 63.208 63.100 -0.016 0.000 0.927 355 P CB 0.382 32.076 31.700 -0.010 0.000 1.444 356 E N 0.020 120.204 120.200 -0.025 0.000 2.391 356 E HA 0.135 4.486 4.350 0.001 0.000 0.255 356 E C 0.983 177.543 176.600 -0.067 0.000 1.187 356 E CA -0.237 56.143 56.400 -0.034 0.000 0.941 356 E CB 1.039 30.719 29.700 -0.033 0.000 1.010 356 E HN -0.063 nan 8.360 nan 0.000 0.458 357 V N -2.626 117.245 119.914 -0.072 0.000 3.477 357 V HA 0.621 4.742 4.120 0.001 0.000 0.297 357 V C 0.076 176.102 176.094 -0.114 0.000 1.433 357 V CA 0.257 62.497 62.300 -0.100 0.000 1.052 357 V CB 0.164 31.924 31.823 -0.105 0.000 0.895 357 V HN 0.545 nan 8.190 nan 0.000 0.438 358 A N 0.169 122.909 122.820 -0.133 0.000 2.612 358 A HA 0.890 5.210 4.320 0.001 0.000 0.293 358 A C -1.530 175.821 177.584 -0.387 0.000 1.075 358 A CA -0.369 51.559 52.037 -0.182 0.000 0.680 358 A CB 2.227 21.177 19.000 -0.085 0.000 1.279 358 A HN 0.721 nan 8.150 nan 0.000 0.411 359 I N 0.067 120.474 120.570 -0.272 0.000 2.913 359 I HA 0.757 4.928 4.170 0.001 0.000 0.302 359 I C -0.164 175.922 176.117 -0.053 0.000 1.246 359 I CA -0.373 60.743 61.300 -0.308 0.000 1.010 359 I CB 2.305 40.208 38.000 -0.162 0.000 1.259 359 I HN 1.028 nan 8.210 nan 0.000 0.434 360 G N 4.433 113.161 108.800 -0.120 0.000 2.482 360 G HA2 0.801 4.761 3.960 0.001 0.000 0.317 360 G HA3 0.801 4.761 3.960 0.001 0.000 0.317 360 G C -1.685 172.981 174.900 -0.390 0.000 1.241 360 G CA -0.560 44.311 45.100 -0.382 0.000 0.967 360 G HN 0.832 nan 8.290 nan 0.000 0.482 361 A N 1.431 123.989 122.820 -0.436 0.000 2.342 361 A HA 0.805 5.125 4.320 0.001 0.000 0.323 361 A C -0.544 176.832 177.584 -0.347 0.000 1.125 361 A CA -0.560 51.303 52.037 -0.291 0.000 0.785 361 A CB 1.006 19.900 19.000 -0.176 0.000 1.221 361 A HN 0.667 nan 8.150 nan 0.000 0.463 362 L N 2.698 123.776 121.223 -0.243 0.000 2.296 362 L HA 0.629 4.969 4.340 0.001 0.000 0.286 362 L C 0.990 177.764 176.870 -0.161 0.000 1.023 362 L CA -0.623 54.075 54.840 -0.237 0.000 0.812 362 L CB 1.745 43.693 42.059 -0.185 0.000 1.223 362 L HN 0.842 nan 8.230 nan 0.000 0.421 363 G N 1.336 110.018 108.800 -0.197 0.000 2.525 363 G HA2 0.376 4.336 3.960 0.001 0.000 0.287 363 G HA3 0.376 4.336 3.960 0.001 0.000 0.287 363 G C -0.312 174.514 174.900 -0.125 0.000 1.350 363 G CA -0.405 44.590 45.100 -0.174 0.000 1.039 363 G HN 0.466 nan 8.290 nan 0.000 0.513 364 T N 0.698 115.184 114.554 -0.114 0.000 2.901 364 T HA 0.239 4.590 4.350 0.001 0.000 0.301 364 T C 0.587 175.220 174.700 -0.112 0.000 1.012 364 T CA 0.243 62.293 62.100 -0.084 0.000 1.135 364 T CB 0.521 69.348 68.868 -0.068 0.000 0.936 364 T HN 0.221 nan 8.240 nan 0.000 0.539 365 I N 3.426 123.932 120.570 -0.106 0.000 2.416 365 I HA 0.356 4.527 4.170 0.001 0.000 0.288 365 I C 0.402 176.460 176.117 -0.097 0.000 1.051 365 I CA -0.119 61.100 61.300 -0.135 0.000 1.375 365 I CB 0.589 38.467 38.000 -0.204 0.000 1.407 365 I HN 0.479 nan 8.210 nan 0.000 0.516 366 K N 5.455 125.797 120.400 -0.097 0.000 2.565 366 K HA 0.614 4.935 4.320 0.001 0.000 0.251 366 K C -1.125 175.432 176.600 -0.072 0.000 0.956 366 K CA -0.592 55.650 56.287 -0.076 0.000 0.809 366 K CB 1.786 34.237 32.500 -0.083 0.000 1.267 366 K HN 0.660 nan 8.250 nan 0.000 0.438 367 A N 5.446 128.232 122.820 -0.057 0.000 2.484 367 A HA 0.402 4.723 4.320 0.001 0.000 0.268 367 A C -0.665 176.884 177.584 -0.059 0.000 1.114 367 A CA -0.013 51.992 52.037 -0.053 0.000 0.780 367 A CB -0.299 18.677 19.000 -0.040 0.000 1.061 367 A HN 0.652 nan 8.150 nan 0.000 0.505 368 L N 3.510 124.693 121.223 -0.067 0.000 2.333 368 L HA 0.493 4.833 4.340 0.001 0.000 0.263 368 L C -2.483 174.334 176.870 -0.088 0.000 1.014 368 L CA -2.436 52.358 54.840 -0.076 0.000 0.820 368 L CB 2.580 44.590 42.059 -0.081 0.000 1.352 368 L HN 0.377 nan 8.230 nan 0.000 0.421 369 P HA 0.317 nan 4.420 nan 0.000 0.281 369 P C -1.215 175.954 177.300 -0.219 0.000 1.286 369 P CA -0.401 62.611 63.100 -0.146 0.000 0.772 369 P CB 0.681 32.292 31.700 -0.149 0.000 0.862 370 R N 2.721 123.095 120.500 -0.211 0.000 2.673 370 R HA 0.466 4.806 4.340 0.001 0.000 0.281 370 R C -0.637 175.564 176.300 -0.164 0.000 0.991 370 R CA -0.862 55.110 56.100 -0.214 0.000 0.896 370 R CB 1.020 31.262 30.300 -0.096 0.000 1.201 370 R HN 0.294 nan 8.270 nan 0.000 0.457 371 F N 2.556 122.502 119.950 -0.006 0.000 2.443 371 F HA 0.130 4.658 4.527 0.001 0.000 0.353 371 F C 1.528 177.326 175.800 -0.004 0.000 1.101 371 F CA -0.433 57.564 58.000 -0.004 0.000 1.226 371 F CB 0.376 39.375 39.000 -0.001 0.000 1.140 371 F HN 0.484 nan 8.300 nan 0.000 0.557 372 N N 1.489 120.307 118.700 0.197 0.000 2.443 372 N HA 0.085 4.826 4.740 0.001 0.000 0.294 372 N C 0.650 176.211 175.510 0.084 0.000 1.289 372 N CA -0.275 52.839 53.050 0.106 0.000 0.966 372 N CB 0.085 38.613 38.487 0.067 0.000 1.122 372 N HN 0.607 nan 8.380 nan 0.000 0.569 373 E N -0.382 119.846 120.200 0.048 0.000 2.072 373 E HA -0.108 4.243 4.350 0.001 0.000 0.191 373 E C 1.303 177.907 176.600 0.007 0.000 0.985 373 E CA 1.018 57.433 56.400 0.026 0.000 0.801 373 E CB -0.118 29.596 29.700 0.023 0.000 0.750 373 E HN 0.522 nan 8.360 nan 0.000 0.452 374 K N -0.458 119.950 120.400 0.013 0.000 2.360 374 K HA -0.097 4.224 4.320 0.001 0.000 0.201 374 K C 1.140 177.726 176.600 -0.024 0.000 1.046 374 K CA 0.663 56.950 56.287 -0.000 0.000 0.940 374 K CB -0.043 32.465 32.500 0.013 0.000 0.748 374 K HN 0.288 nan 8.250 nan 0.000 0.465 375 G N 1.717 110.501 108.800 -0.027 0.000 2.137 375 G HA2 -0.271 3.689 3.960 0.001 0.000 0.237 375 G HA3 -0.271 3.689 3.960 0.001 0.000 0.237 375 G C -0.581 174.310 174.900 -0.015 0.000 1.002 375 G CA -0.050 44.970 45.100 -0.133 0.000 0.702 375 G HN 0.380 nan 8.290 nan 0.000 0.515 376 E N -0.395 119.876 120.200 0.117 0.000 2.249 376 E HA 0.469 4.820 4.350 0.001 0.000 0.280 376 E C 0.549 177.312 176.600 0.273 0.000 1.016 376 E CA -0.860 55.645 56.400 0.174 0.000 0.830 376 E CB 1.967 31.720 29.700 0.090 0.000 1.081 376 E HN 0.086 nan 8.360 nan 0.000 0.395 377 V N 3.849 123.905 119.914 0.238 0.000 2.425 377 V HA -0.055 4.066 4.120 0.001 0.000 0.276 377 V C 0.003 176.115 176.094 0.030 0.000 1.017 377 V CA 0.025 62.374 62.300 0.082 0.000 1.062 377 V CB -0.507 31.329 31.823 0.022 0.000 0.997 377 V HN 0.788 nan 8.190 nan 0.000 0.476 378 C N 4.923 124.223 119.300 0.001 0.000 2.486 378 C HA 0.452 4.912 4.460 0.001 0.000 0.348 378 C C 0.503 175.472 174.990 -0.035 0.000 1.203 378 C CA -1.244 57.770 59.018 -0.006 0.000 1.911 378 C CB 1.595 29.340 27.740 0.008 0.000 2.340 378 C HN 0.849 nan 8.230 nan 0.000 0.511 379 K N 1.548 121.932 120.400 -0.027 0.000 2.310 379 K HA 0.542 4.863 4.320 0.001 0.000 0.290 379 K C -0.500 176.079 176.600 -0.035 0.000 1.077 379 K CA 0.125 56.392 56.287 -0.034 0.000 0.922 379 K CB 0.259 32.744 32.500 -0.026 0.000 1.057 379 K HN 0.844 nan 8.250 nan 0.000 0.479 380 A N 4.063 126.855 122.820 -0.047 0.000 2.355 380 A HA 0.283 4.604 4.320 0.001 0.000 0.317 380 A C -1.141 176.409 177.584 -0.057 0.000 1.094 380 A CA -0.747 51.261 52.037 -0.048 0.000 0.764 380 A CB 1.540 20.512 19.000 -0.047 0.000 1.230 380 A HN 0.669 nan 8.150 nan 0.000 0.448 381 Q N 1.837 121.601 119.800 -0.059 0.000 2.406 381 Q HA 0.434 4.774 4.340 0.001 0.000 0.242 381 Q C -0.745 175.199 176.000 -0.093 0.000 1.036 381 Q CA 0.202 55.961 55.803 -0.073 0.000 0.904 381 Q CB 0.103 28.801 28.738 -0.067 0.000 1.244 381 Q HN 0.575 nan 8.270 nan 0.000 0.478 382 I N 3.459 123.971 120.570 -0.097 0.000 2.412 382 I HA 0.450 4.621 4.170 0.001 0.000 0.296 382 I C -0.198 175.839 176.117 -0.132 0.000 0.987 382 I CA -0.554 60.683 61.300 -0.105 0.000 1.180 382 I CB 1.418 39.361 38.000 -0.095 0.000 1.340 382 I HN 0.640 nan 8.210 nan 0.000 0.455 383 M N 6.008 125.524 119.600 -0.140 0.000 2.464 383 M HA 0.440 4.921 4.480 0.001 0.000 0.308 383 M C -1.410 174.773 176.300 -0.195 0.000 1.127 383 M CA -0.497 54.701 55.300 -0.170 0.000 0.913 383 M CB 2.417 34.918 32.600 -0.164 0.000 1.689 383 M HN 0.512 nan 8.290 nan 0.000 0.445 384 N N 1.588 120.114 118.700 -0.290 0.000 2.492 384 N HA 0.630 5.371 4.740 0.001 0.000 0.289 384 N C -1.488 173.842 175.510 -0.300 0.000 1.133 384 N CA -0.657 52.161 53.050 -0.386 0.000 0.961 384 N CB 2.463 40.405 38.487 -0.908 0.000 1.186 384 N HN 0.370 nan 8.380 nan 0.000 0.493 385 V N 0.581 120.351 119.914 -0.239 0.000 2.709 385 V HA 0.605 4.725 4.120 0.001 0.000 0.308 385 V C -1.242 174.644 176.094 -0.348 0.000 1.062 385 V CA -0.338 61.724 62.300 -0.397 0.000 0.901 385 V CB 1.838 33.380 31.823 -0.467 0.000 1.003 385 V HN 0.738 nan 8.190 nan 0.000 0.425 386 S N 5.848 121.273 115.700 -0.458 0.000 2.519 386 S HA 0.645 5.116 4.470 0.001 0.000 0.309 386 S C -1.479 172.901 174.600 -0.367 0.000 1.100 386 S CA -0.405 57.633 58.200 -0.270 0.000 1.059 386 S CB 1.169 64.311 63.200 -0.096 0.000 1.008 386 S HN 0.717 nan 8.310 nan 0.000 0.478 387 W N 1.502 122.802 121.300 -0.001 0.000 2.587 387 W HA 0.580 5.241 4.660 0.001 0.000 0.324 387 W C 0.020 176.529 176.519 -0.016 0.000 1.040 387 W CA -0.558 56.790 57.345 0.004 0.000 1.222 387 W CB 1.453 30.978 29.460 0.108 0.000 1.381 387 W HN 0.424 nan 8.180 nan 0.000 0.483 388 S N 1.930 117.748 115.700 0.197 0.000 2.509 388 S HA 0.890 5.361 4.470 0.001 0.000 0.297 388 S C -0.474 174.183 174.600 0.095 0.000 1.118 388 S CA -0.729 57.551 58.200 0.134 0.000 1.074 388 S CB 1.530 64.823 63.200 0.157 0.000 1.038 388 S HN 0.536 nan 8.310 nan 0.000 0.498 389 A N 1.456 124.340 122.820 0.107 0.000 2.515 389 A HA 0.616 4.936 4.320 0.001 0.000 0.298 389 A C -1.259 176.334 177.584 0.016 0.000 1.059 389 A CA -0.743 51.322 52.037 0.046 0.000 0.698 389 A CB 1.121 20.185 19.000 0.107 0.000 1.289 389 A HN 0.650 nan 8.150 nan 0.000 0.404 390 D N 0.760 121.115 120.400 -0.075 0.000 2.402 390 D HA 0.042 4.682 4.640 0.001 0.000 0.235 390 D C 0.589 176.885 176.300 -0.006 0.000 1.226 390 D CA 0.202 54.160 54.000 -0.070 0.000 0.918 390 D CB 0.092 40.830 40.800 -0.103 0.000 1.043 390 D HN 0.575 nan 8.370 nan 0.000 0.506 391 H N 4.169 123.236 119.070 -0.004 0.000 2.563 391 H HA 0.065 4.622 4.556 0.001 0.000 0.272 391 H C 1.343 176.638 175.328 -0.055 0.000 1.005 391 H CA 0.557 56.579 56.048 -0.042 0.000 1.171 391 H CB 0.419 30.169 29.762 -0.020 0.000 1.351 391 H HN 0.458 nan 8.280 nan 0.000 0.602 392 R N -0.133 120.425 120.500 0.096 0.000 2.105 392 R HA -0.119 4.221 4.340 0.001 0.000 0.239 392 R C 1.735 178.039 176.300 0.006 0.000 1.135 392 R CA 2.065 58.196 56.100 0.052 0.000 0.967 392 R CB 0.126 30.437 30.300 0.019 0.000 0.861 392 R HN 0.426 nan 8.270 nan 0.000 0.442 393 I N -4.245 116.294 120.570 -0.052 0.000 4.730 393 I HA 0.250 4.420 4.170 0.001 0.000 0.332 393 I C -0.160 175.874 176.117 -0.138 0.000 1.299 393 I CA -0.282 60.969 61.300 -0.081 0.000 1.294 393 I CB 0.668 38.616 38.000 -0.086 0.000 1.317 393 I HN -0.228 nan 8.210 nan 0.000 0.457 394 I N 3.965 124.412 120.570 -0.204 0.000 2.315 394 I HA 0.307 4.477 4.170 0.001 0.000 0.291 394 I C -0.317 175.485 176.117 -0.525 0.000 1.006 394 I CA -0.395 60.739 61.300 -0.277 0.000 1.265 394 I CB 0.729 38.586 38.000 -0.238 0.000 1.387 394 I HN 0.211 nan 8.210 nan 0.000 0.475 395 D N 4.190 124.316 120.400 -0.457 0.000 2.432 395 D HA 0.277 4.917 4.640 0.001 0.000 0.258 395 D C 1.325 177.279 176.300 -0.578 0.000 1.146 395 D CA -0.586 53.041 54.000 -0.622 0.000 1.015 395 D CB 0.618 41.242 40.800 -0.293 0.000 1.107 395 D HN 0.482 nan 8.370 nan 0.000 0.529 396 G N -0.622 107.851 108.800 -0.546 0.000 2.421 396 G HA2 -0.168 3.793 3.960 0.001 0.000 0.216 396 G HA3 -0.168 3.793 3.960 0.001 0.000 0.216 396 G C 1.466 176.222 174.900 -0.241 0.000 1.171 396 G CA 1.291 46.138 45.100 -0.422 0.000 0.775 396 G HN 0.668 nan 8.290 nan 0.000 0.543 397 A N 0.047 122.754 122.820 -0.188 0.000 2.019 397 A HA 0.024 4.345 4.320 0.001 0.000 0.219 397 A C 2.492 179.942 177.584 -0.224 0.000 1.164 397 A CA 2.372 54.316 52.037 -0.154 0.000 0.644 397 A CB -0.641 18.310 19.000 -0.082 0.000 0.805 397 A HN 0.321 nan 8.150 nan 0.000 0.449 398 T N -0.765 113.642 114.554 -0.245 0.000 2.809 398 T HA -0.056 4.295 4.350 0.001 0.000 0.260 398 T C 1.897 176.343 174.700 -0.423 0.000 1.039 398 T CA 1.323 63.248 62.100 -0.292 0.000 1.141 398 T CB -0.357 68.402 68.868 -0.182 0.000 0.869 398 T HN 0.140 nan 8.240 nan 0.000 0.437 399 V N 1.422 121.127 119.914 -0.348 0.000 2.295 399 V HA -0.186 3.935 4.120 0.001 0.000 0.246 399 V C 2.747 178.520 176.094 -0.534 0.000 1.049 399 V CA 2.037 64.124 62.300 -0.354 0.000 1.024 399 V CB -0.812 30.922 31.823 -0.148 0.000 0.648 399 V HN 0.485 nan 8.190 nan 0.000 0.447 400 S N -0.341 114.938 115.700 -0.702 0.000 2.351 400 S HA -0.240 4.231 4.470 0.001 0.000 0.220 400 S C 2.176 176.541 174.600 -0.392 0.000 1.035 400 S CA 1.831 59.530 58.200 -0.836 0.000 1.031 400 S CB -0.269 62.603 63.200 -0.546 0.000 0.928 400 S HN 0.555 nan 8.310 nan 0.000 0.433 401 R N -0.585 119.687 120.500 -0.380 0.000 2.120 401 R HA -0.083 4.258 4.340 0.001 0.000 0.234 401 R C 2.165 178.144 176.300 -0.535 0.000 1.123 401 R CA 1.639 57.524 56.100 -0.358 0.000 0.975 401 R CB -0.597 29.513 30.300 -0.316 0.000 0.866 401 R HN 0.592 nan 8.270 nan 0.000 0.446 402 F N 1.240 120.607 119.950 -0.971 0.000 2.102 402 F HA -0.189 4.339 4.527 0.001 0.000 0.298 402 F C 2.543 178.155 175.800 -0.314 0.000 1.105 402 F CA 1.695 59.242 58.000 -0.755 0.000 1.239 402 F CB -0.578 37.970 39.000 -0.753 0.000 0.991 402 F HN -0.123 nan 8.300 nan 0.000 0.474 403 S N 0.656 116.065 115.700 -0.486 0.000 2.353 403 S HA -0.235 4.235 4.470 0.001 0.000 0.222 403 S C 1.935 176.564 174.600 0.048 0.000 1.035 403 S CA 1.819 59.891 58.200 -0.212 0.000 1.025 403 S CB -0.647 62.707 63.200 0.257 0.000 0.902 403 S HN 0.559 nan 8.310 nan 0.000 0.440 404 N N 1.424 120.146 118.700 0.037 0.000 2.137 404 N HA -0.102 4.639 4.740 0.001 0.000 0.190 404 N C 1.549 177.047 175.510 -0.020 0.000 1.017 404 N CA 1.138 54.219 53.050 0.052 0.000 0.859 404 N CB -0.775 37.737 38.487 0.042 0.000 1.002 404 N HN 0.364 nan 8.380 nan 0.000 0.428 405 L N -0.415 120.751 121.223 -0.095 0.000 2.005 405 L HA -0.030 4.311 4.340 0.001 0.000 0.207 405 L C 2.160 178.901 176.870 -0.214 0.000 1.072 405 L CA 1.443 56.178 54.840 -0.175 0.000 0.744 405 L CB -1.130 40.900 42.059 -0.050 0.000 0.895 405 L HN 0.272 nan 8.230 nan 0.000 0.433 406 W N 1.193 122.290 121.300 -0.338 0.000 2.318 406 W HA -0.326 4.334 4.660 0.001 0.000 0.313 406 W C 2.762 179.291 176.519 0.016 0.000 1.221 406 W CA 3.012 60.277 57.345 -0.134 0.000 1.266 406 W CB -0.236 29.032 29.460 -0.320 0.000 1.150 406 W HN 0.253 nan 8.180 nan 0.000 0.496 407 K N 0.284 120.797 120.400 0.189 0.000 2.057 407 K HA -0.243 4.077 4.320 0.001 0.000 0.207 407 K C 2.339 178.889 176.600 -0.083 0.000 1.049 407 K CA 2.359 58.674 56.287 0.048 0.000 0.931 407 K CB -0.728 31.887 32.500 0.192 0.000 0.714 407 K HN 0.232 nan 8.250 nan 0.000 0.440 408 S N -0.380 115.269 115.700 -0.085 0.000 2.382 408 S HA -0.173 4.297 4.470 0.001 0.000 0.228 408 S C 1.910 176.436 174.600 -0.123 0.000 1.027 408 S CA 0.743 58.871 58.200 -0.120 0.000 0.991 408 S CB -0.639 62.524 63.200 -0.062 0.000 0.823 408 S HN 0.402 nan 8.310 nan 0.000 0.469 409 Y N 1.772 122.045 120.300 -0.044 0.000 2.315 409 Y HA 0.107 4.658 4.550 0.001 0.000 0.288 409 Y C 2.108 177.918 175.900 -0.151 0.000 1.154 409 Y CA 0.341 58.411 58.100 -0.049 0.000 1.229 409 Y CB -0.512 37.946 38.460 -0.003 0.000 0.980 409 Y HN 0.306 nan 8.280 nan 0.000 0.540 410 L N -1.371 119.802 121.223 -0.084 0.000 2.316 410 L HA -0.008 4.333 4.340 0.001 0.000 0.207 410 L C 2.110 178.887 176.870 -0.155 0.000 1.070 410 L CA 0.466 55.217 54.840 -0.149 0.000 0.820 410 L CB -0.315 41.563 42.059 -0.302 0.000 0.992 410 L HN 0.037 nan 8.230 nan 0.000 0.466 411 E N 0.912 121.006 120.200 -0.176 0.000 2.077 411 E HA -0.099 4.251 4.350 0.001 0.000 0.193 411 E C 0.156 176.603 176.600 -0.255 0.000 0.989 411 E CA 0.843 57.134 56.400 -0.181 0.000 0.800 411 E CB 0.013 29.620 29.700 -0.155 0.000 0.746 411 E HN 0.522 nan 8.360 nan 0.000 0.452 412 N N 1.179 119.637 118.700 -0.404 0.000 2.851 412 N HA 0.136 4.876 4.740 0.001 0.000 0.248 412 N C -2.426 172.864 175.510 -0.367 0.000 1.221 412 N CA -1.078 51.596 53.050 -0.627 0.000 0.847 412 N CB 1.488 38.981 38.487 -1.657 0.000 1.150 412 N HN -0.036 nan 8.380 nan 0.000 0.507 413 P HA -0.077 nan 4.420 nan 0.000 0.225 413 P C 1.324 178.677 177.300 0.088 0.000 1.148 413 P CA 0.669 63.761 63.100 -0.014 0.000 0.779 413 P CB 0.392 32.061 31.700 -0.052 0.000 0.780 414 A N -0.877 122.016 122.820 0.122 0.000 1.930 414 A HA -0.183 4.137 4.320 0.001 0.000 0.217 414 A C 1.733 179.540 177.584 0.372 0.000 1.175 414 A CA 1.199 53.374 52.037 0.230 0.000 0.627 414 A CB -1.707 17.451 19.000 0.264 0.000 0.815 414 A HN 0.042 nan 8.150 nan 0.000 0.443 415 F N -0.082 119.941 119.950 0.122 0.000 2.225 415 F HA -0.203 4.325 4.527 0.001 0.000 0.302 415 F C 2.359 178.265 175.800 0.177 0.000 1.068 415 F CA 0.919 59.037 58.000 0.196 0.000 1.327 415 F CB -0.951 38.225 39.000 0.293 0.000 1.043 415 F HN 0.186 nan 8.300 nan 0.000 0.506 416 M N -1.092 118.660 119.600 0.253 0.000 2.229 416 M HA -0.183 4.297 4.480 0.001 0.000 0.264 416 M C 2.319 178.620 176.300 0.002 0.000 1.063 416 M CA 1.095 56.360 55.300 -0.058 0.000 1.114 416 M CB -0.511 32.018 32.600 -0.118 0.000 1.387 416 M HN 0.153 nan 8.290 nan 0.000 0.420 417 L N 0.255 121.521 121.223 0.073 0.000 1.990 417 L HA -0.299 4.041 4.340 0.001 0.000 0.213 417 L C 2.429 179.326 176.870 0.046 0.000 1.072 417 L CA 1.472 56.347 54.840 0.058 0.000 0.755 417 L CB -0.694 41.409 42.059 0.074 0.000 0.889 417 L HN 0.355 nan 8.230 nan 0.000 0.432 418 L N -0.303 120.957 121.223 0.063 0.000 2.030 418 L HA -0.342 3.999 4.340 0.001 0.000 0.222 418 L C 1.320 178.209 176.870 0.032 0.000 1.082 418 L CA 1.741 56.606 54.840 0.042 0.000 0.785 418 L CB -0.388 41.696 42.059 0.041 0.000 0.895 418 L HN 0.468 nan 8.230 nan 0.000 0.439 419 D N -0.848 119.571 120.400 0.032 0.000 2.462 419 D HA 0.240 4.881 4.640 0.001 0.000 0.221 419 D C 0.235 176.543 176.300 0.012 0.000 1.173 419 D CA 0.038 54.053 54.000 0.025 0.000 0.831 419 D CB 0.524 41.348 40.800 0.041 0.000 1.001 419 D HN 0.248 nan 8.370 nan 0.000 0.499 420 L N 0.747 121.974 121.223 0.007 0.000 2.357 420 L HA 0.341 4.682 4.340 0.001 0.000 0.273 420 L C 0.653 177.528 176.870 0.009 0.000 1.080 420 L CA -0.294 54.549 54.840 0.005 0.000 0.803 420 L CB 1.164 43.224 42.059 0.003 0.000 1.174 420 L HN -0.369 nan 8.230 nan 0.000 0.443 421 K N 0.000 120.405 120.400 0.008 0.000 2.780 421 K HA 0.000 4.321 4.320 0.001 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 0.004 0.000 1.064 421 K HN 0.000 nan 8.250 nan 0.000 0.543