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 1mjs_1_A DATA FIRST_RESID 228 DATA SEQUENCE PAFWCSISYY ELNQRVGETF HASQPSMTVD GFTDPSNSER FCLGLLSNVN DATA SEQUENCE RNAAVELTRR HIGRGVRLYY IGGEVFAECL SDSAIFVQSP NCNQRXXXXX DATA SEQUENCE ATVCKIPPGC NLKIFNNQEF AALLAQSVNQ GFEAVYQLTR MCTIRMSFVK DATA SEQUENCE GWXXXXXXXT VTSTPCWIEL HLNGPLQWLD KVLTQMGSPS 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 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P C 0.000 177.295 177.300 -0.008 0.000 1.155 228 P CA 0.000 63.121 63.100 0.036 0.000 0.800 228 P CB 0.000 31.737 31.700 0.062 0.000 0.726 229 A N 1.941 124.752 122.820 -0.015 0.000 1.884 229 A HA -0.021 5.623 4.320 2.207 0.000 0.219 229 A C 0.447 177.776 177.584 -0.426 0.000 1.197 229 A CA 1.354 53.278 52.037 -0.188 0.000 0.637 229 A CB -0.696 18.259 19.000 -0.074 0.000 0.827 229 A HN 0.407 nan 8.150 nan 0.000 0.450 230 F N -0.865 119.059 119.950 -0.043 0.000 2.427 230 F HA 0.316 6.166 4.527 2.205 0.000 0.348 230 F C 1.024 176.779 175.800 -0.074 0.000 1.125 230 F CA -1.330 56.625 58.000 -0.075 0.000 0.989 230 F CB 0.934 39.863 39.000 -0.117 0.000 1.165 230 F HN 0.500 nan 8.300 nan 0.000 0.442 231 W N 2.249 123.470 121.300 -0.131 0.000 2.525 231 W HA 0.184 6.166 4.660 2.204 0.000 0.259 231 W C -0.118 176.332 176.519 -0.117 0.000 1.253 231 W CA 0.101 57.274 57.345 -0.287 0.000 1.262 231 W CB -1.043 27.919 29.460 -0.830 0.000 1.122 231 W HN 0.524 nan 8.180 nan 0.000 0.607 232 C N 0.644 119.649 119.300 -0.491 0.000 3.292 232 C HA 0.712 6.496 4.460 2.207 0.000 0.338 232 C C -0.186 174.607 174.990 -0.328 0.000 1.323 232 C CA -0.492 58.266 59.018 -0.434 0.000 1.232 232 C CB 1.403 28.704 27.740 -0.732 0.000 1.517 232 C HN 0.330 nan 8.230 nan 0.000 0.470 233 S N 1.037 116.611 115.700 -0.209 0.000 2.513 233 S HA 0.866 6.660 4.470 2.207 0.000 0.299 233 S C -1.027 173.409 174.600 -0.273 0.000 1.087 233 S CA -0.588 57.462 58.200 -0.250 0.000 1.012 233 S CB 1.054 64.167 63.200 -0.145 0.000 1.044 233 S HN 0.910 nan 8.310 nan 0.000 0.485 234 I N 2.129 122.530 120.570 -0.281 0.000 2.466 234 I HA 0.416 5.910 4.170 2.207 0.000 0.289 234 I C -0.493 175.523 176.117 -0.168 0.000 1.026 234 I CA -0.603 60.596 61.300 -0.167 0.000 1.078 234 I CB 2.284 40.271 38.000 -0.023 0.000 1.249 234 I HN 0.589 nan 8.210 nan 0.000 0.429 235 S N 4.734 120.353 115.700 -0.136 0.000 2.473 235 S HA 0.471 6.265 4.470 2.207 0.000 0.307 235 S C -1.014 173.444 174.600 -0.236 0.000 1.094 235 S CA -0.500 57.568 58.200 -0.220 0.000 1.070 235 S CB 1.440 64.436 63.200 -0.340 0.000 1.019 235 S HN 0.459 nan 8.310 nan 0.000 0.480 236 Y N 2.891 122.950 120.300 -0.403 0.000 2.334 236 Y HA 0.643 6.524 4.550 2.219 0.000 0.328 236 Y C -1.540 173.831 175.900 -0.882 0.000 1.130 236 Y CA -1.116 56.713 58.100 -0.451 0.000 1.163 236 Y CB 0.577 38.887 38.460 -0.250 0.000 1.207 236 Y HN 0.636 nan 8.280 nan 0.000 0.471 237 Y N 2.312 121.868 120.300 -1.240 0.000 2.524 237 Y HA 0.446 6.320 4.550 2.207 0.000 0.347 237 Y C -0.753 174.462 175.900 -1.141 0.000 1.005 237 Y CA -1.199 56.141 58.100 -1.266 0.000 1.025 237 Y CB 2.142 39.552 38.460 -1.750 0.000 1.275 237 Y HN 0.506 nan 8.280 nan 0.000 0.460 238 E N 3.546 123.460 120.200 -0.477 0.000 2.267 238 E HA 0.529 6.203 4.350 2.207 0.000 0.248 238 E C -0.473 176.128 176.600 0.001 0.000 0.899 238 E CA -0.149 56.119 56.400 -0.220 0.000 0.764 238 E CB 0.901 30.475 29.700 -0.211 0.000 1.227 238 E HN 0.695 nan 8.360 nan 0.000 0.421 239 L N 2.017 123.332 121.223 0.154 0.000 5.495 239 L HA -0.459 5.205 4.340 2.207 0.000 0.053 239 L C 1.037 178.051 176.870 0.240 0.000 3.054 239 L CA 2.016 56.956 54.840 0.165 0.000 1.426 239 L CB -1.146 40.952 42.059 0.064 0.000 3.005 239 L HN 0.636 nan 8.230 nan 0.000 0.998 240 N N -0.448 118.324 118.700 0.120 0.000 2.203 240 N HA 0.202 6.267 4.740 2.207 0.000 0.207 240 N C -0.087 175.485 175.510 0.103 0.000 1.130 240 N CA -0.120 52.995 53.050 0.108 0.000 0.861 240 N CB 0.464 38.977 38.487 0.042 0.000 1.005 240 N HN 0.425 nan 8.380 nan 0.000 0.507 241 Q N 1.232 121.079 119.800 0.079 0.000 2.290 241 Q HA 0.348 6.012 4.340 2.207 0.000 0.259 241 Q C -0.736 175.268 176.000 0.006 0.000 0.941 241 Q CA -0.735 55.090 55.803 0.037 0.000 0.912 241 Q CB 1.045 29.774 28.738 -0.014 0.000 1.244 241 Q HN 0.215 nan 8.270 nan 0.000 0.441 242 R N 2.578 123.081 120.500 0.005 0.000 2.389 242 R HA 0.492 6.157 4.340 2.207 0.000 0.295 242 R C -1.555 174.600 176.300 -0.241 0.000 1.075 242 R CA -0.108 55.859 56.100 -0.222 0.000 1.005 242 R CB 0.583 30.795 30.300 -0.147 0.000 0.987 242 R HN 0.475 nan 8.270 nan 0.000 0.452 243 V N 4.930 124.637 119.914 -0.346 0.000 2.483 243 V HA 0.754 6.199 4.120 2.207 0.000 0.297 243 V C 0.364 176.459 176.094 0.001 0.000 1.027 243 V CA 0.055 62.270 62.300 -0.141 0.000 0.855 243 V CB 1.067 32.812 31.823 -0.131 0.000 0.995 243 V HN 1.081 nan 8.190 nan 0.000 0.424 244 G N 4.761 113.571 108.800 0.017 0.000 2.796 244 G HA2 -0.133 5.151 3.960 2.207 0.000 0.571 244 G HA3 -0.133 5.151 3.960 2.207 0.000 0.571 244 G C -0.553 174.351 174.900 0.007 0.000 1.370 244 G CA -0.387 44.747 45.100 0.057 0.000 0.856 244 G HN 0.730 nan 8.290 nan 0.000 0.538 245 E N -0.558 119.649 120.200 0.013 0.000 2.312 245 E HA 0.519 6.193 4.350 2.207 0.000 0.259 245 E C 0.363 176.883 176.600 -0.133 0.000 1.122 245 E CA -0.245 56.119 56.400 -0.059 0.000 0.922 245 E CB 0.643 30.309 29.700 -0.057 0.000 1.109 245 E HN 0.492 nan 8.360 nan 0.000 0.442 246 T N 1.610 116.027 114.554 -0.229 0.000 2.870 246 T HA 0.097 5.771 4.350 2.207 0.000 0.300 246 T C -0.546 173.759 174.700 -0.658 0.000 0.989 246 T CA -0.041 61.814 62.100 -0.408 0.000 1.139 246 T CB 0.002 68.617 68.868 -0.421 0.000 0.920 246 T HN 0.223 nan 8.240 nan 0.000 0.537 247 F N 4.266 123.649 119.950 -0.946 0.000 2.404 247 F HA 0.284 6.141 4.527 2.217 0.000 0.345 247 F C 0.376 175.655 175.800 -0.867 0.000 1.110 247 F CA -0.669 56.731 58.000 -1.000 0.000 1.130 247 F CB 0.571 38.655 39.000 -1.527 0.000 1.129 247 F HN 0.534 nan 8.300 nan 0.000 0.500 248 H N 5.527 124.020 119.070 -0.961 0.000 2.595 248 H HA 0.460 6.341 4.556 2.209 0.000 0.313 248 H C -0.441 174.569 175.328 -0.530 0.000 1.023 248 H CA -0.630 55.042 56.048 -0.628 0.000 1.218 248 H CB 1.295 30.593 29.762 -0.773 0.000 1.403 248 H HN 0.756 nan 8.280 nan 0.000 0.477 249 A N 2.607 125.324 122.820 -0.171 0.000 2.354 249 A HA 0.269 5.913 4.320 2.207 0.000 0.281 249 A C 1.105 178.706 177.584 0.028 0.000 1.174 249 A CA -0.165 51.832 52.037 -0.066 0.000 0.828 249 A CB 0.216 19.000 19.000 -0.361 0.000 1.099 249 A HN 0.780 nan 8.150 nan 0.000 0.516 250 S N 1.628 117.370 115.700 0.071 0.000 2.526 250 S HA 0.139 5.933 4.470 2.207 0.000 0.220 250 S C 0.442 175.093 174.600 0.085 0.000 1.017 250 S CA -0.176 57.976 58.200 -0.081 0.000 0.930 250 S CB 0.167 63.207 63.200 -0.266 0.000 0.856 250 S HN 0.673 nan 8.310 nan 0.000 0.497 251 Q N 1.918 121.854 119.800 0.227 0.000 2.245 251 Q HA 0.383 6.047 4.340 2.207 0.000 0.256 251 Q C -2.004 174.212 176.000 0.359 0.000 0.942 251 Q CA -2.352 53.587 55.803 0.227 0.000 0.896 251 Q CB 1.583 30.436 28.738 0.192 0.000 1.272 251 Q HN 0.121 nan 8.270 nan 0.000 0.442 252 P HA -0.093 nan 4.420 nan 0.000 0.222 252 P C 0.224 177.596 177.300 0.120 0.000 1.147 252 P CA 0.817 63.959 63.100 0.069 0.000 0.790 252 P CB 0.657 32.407 31.700 0.084 0.000 0.780 253 S N -0.422 115.382 115.700 0.174 0.000 2.538 253 S HA 0.739 6.533 4.470 2.207 0.000 0.288 253 S C -0.520 174.150 174.600 0.117 0.000 1.108 253 S CA -0.712 57.540 58.200 0.087 0.000 0.971 253 S CB 0.425 63.633 63.200 0.013 0.000 1.041 253 S HN 0.036 nan 8.310 nan 0.000 0.483 254 M N 1.779 121.428 119.600 0.082 0.000 2.773 254 M HA 0.644 6.448 4.480 2.207 0.000 0.270 254 M C -0.968 175.339 176.300 0.012 0.000 1.238 254 M CA -0.870 54.485 55.300 0.091 0.000 0.832 254 M CB 1.626 34.347 32.600 0.201 0.000 1.672 254 M HN 0.487 nan 8.290 nan 0.000 0.480 255 T N -0.842 113.708 114.554 -0.007 0.000 2.924 255 T HA 0.842 6.516 4.350 2.207 0.000 0.291 255 T C -0.964 173.699 174.700 -0.062 0.000 1.045 255 T CA -0.830 61.259 62.100 -0.018 0.000 1.015 255 T CB 1.963 70.829 68.868 -0.002 0.000 1.103 255 T HN 0.634 nan 8.240 nan 0.000 0.496 256 V N 2.972 122.863 119.914 -0.039 0.000 2.409 256 V HA 0.580 6.024 4.120 2.207 0.000 0.290 256 V C -0.952 175.020 176.094 -0.203 0.000 1.017 256 V CA -0.729 61.500 62.300 -0.119 0.000 0.841 256 V CB 0.911 32.758 31.823 0.041 0.000 1.003 256 V HN 1.179 nan 8.190 nan 0.000 0.426 257 D N 2.998 123.173 120.400 -0.375 0.000 2.566 257 D HA 0.547 6.511 4.640 2.207 0.000 0.254 257 D C 0.794 176.664 176.300 -0.715 0.000 1.090 257 D CA -0.256 53.421 54.000 -0.538 0.000 1.034 257 D CB 1.823 42.357 40.800 -0.442 0.000 1.434 257 D HN 0.415 nan 8.370 nan 0.000 0.509 258 G N -0.862 107.410 108.800 -0.879 0.000 3.284 258 G HA2 0.193 5.478 3.960 2.207 0.000 0.236 258 G HA3 0.193 5.478 3.960 2.207 0.000 0.236 258 G C -0.396 174.191 174.900 -0.521 0.000 1.158 258 G CA -0.330 44.348 45.100 -0.704 0.000 0.774 258 G HN 0.207 nan 8.290 nan 0.000 0.545 259 F N 0.756 120.581 119.950 -0.208 0.000 2.406 259 F HA 0.287 4.770 4.527 -0.073 0.000 0.327 259 F C 1.803 177.522 175.800 -0.134 0.000 1.153 259 F CA -0.710 57.203 58.000 -0.144 0.000 1.218 259 F CB 0.976 39.910 39.000 -0.110 0.000 1.215 259 F HN -0.025 nan 8.300 nan 0.000 0.570 260 T N -2.185 112.448 114.554 0.131 0.000 3.393 260 T HA 0.152 5.827 4.350 2.207 0.000 0.248 260 T C -0.142 174.578 174.700 0.032 0.000 0.992 260 T CA -0.547 61.576 62.100 0.037 0.000 0.929 260 T CB -1.008 67.873 68.868 0.021 0.000 1.065 260 T HN 0.317 nan 8.240 nan 0.000 0.597 261 D N 3.244 123.676 120.400 0.053 0.000 2.294 261 D HA 0.336 6.300 4.640 2.207 0.000 0.250 261 D C -2.385 173.938 176.300 0.037 0.000 1.058 261 D CA -1.821 52.199 54.000 0.034 0.000 0.950 261 D CB 1.381 42.201 40.800 0.033 0.000 1.158 261 D HN 0.198 nan 8.370 nan 0.000 0.453 262 P HA 0.062 nan 4.420 nan 0.000 0.271 262 P C -0.304 177.046 177.300 0.082 0.000 1.216 262 P CA -0.214 62.918 63.100 0.053 0.000 0.776 262 P CB 0.769 32.495 31.700 0.043 0.000 0.881 263 S N 2.039 117.812 115.700 0.122 0.000 2.614 263 S HA 0.343 6.137 4.470 2.207 0.000 0.265 263 S C 0.554 175.266 174.600 0.187 0.000 1.303 263 S CA -0.095 58.219 58.200 0.190 0.000 1.000 263 S CB 0.072 63.462 63.200 0.317 0.000 0.935 263 S HN 0.741 nan 8.310 nan 0.000 0.551 264 N N -1.351 117.494 118.700 0.241 0.000 3.344 264 N HA 0.236 6.300 4.740 2.207 0.000 0.296 264 N C 0.478 176.157 175.510 0.281 0.000 1.571 264 N CA -0.271 52.895 53.050 0.193 0.000 0.844 264 N CB -0.024 38.537 38.487 0.123 0.000 1.718 264 N HN 0.341 nan 8.380 nan 0.000 0.589 265 S N -1.453 114.358 115.700 0.185 0.000 2.469 265 S HA -0.110 5.684 4.470 2.207 0.000 0.238 265 S C 0.494 175.271 174.600 0.294 0.000 0.998 265 S CA 1.127 59.448 58.200 0.201 0.000 0.957 265 S CB -0.582 62.680 63.200 0.104 0.000 0.764 265 S HN 0.650 nan 8.310 nan 0.000 0.514 266 E N 0.804 121.144 120.200 0.233 0.000 2.526 266 E HA 0.183 5.857 4.350 2.207 0.000 0.208 266 E C 0.251 176.930 176.600 0.132 0.000 0.997 266 E CA -0.240 56.270 56.400 0.183 0.000 0.961 266 E CB 0.465 30.236 29.700 0.118 0.000 1.030 266 E HN 0.701 nan 8.360 nan 0.000 0.483 267 R N 0.312 120.894 120.500 0.136 0.000 2.561 267 R HA 0.304 5.968 4.340 2.207 0.000 0.266 267 R C -1.601 174.647 176.300 -0.087 0.000 1.091 267 R CA -0.773 55.329 56.100 0.003 0.000 0.927 267 R CB 0.714 31.042 30.300 0.046 0.000 1.240 267 R HN -0.138 nan 8.270 nan 0.000 0.449 268 F N 3.961 123.576 119.950 -0.559 0.000 2.325 268 F HA 0.464 6.322 4.527 2.220 0.000 0.369 268 F C -1.011 174.576 175.800 -0.356 0.000 1.095 268 F CA -1.885 55.712 58.000 -0.672 0.000 1.082 268 F CB 0.662 38.988 39.000 -1.123 0.000 1.289 268 F HN 0.618 nan 8.300 nan 0.000 0.462 269 C N 7.629 126.871 119.300 -0.096 0.000 2.303 269 C HA 0.316 6.100 4.460 2.207 0.000 0.341 269 C C 1.759 176.502 174.990 -0.412 0.000 1.244 269 C CA -0.637 58.239 59.018 -0.235 0.000 1.765 269 C CB -0.207 27.502 27.740 -0.052 0.000 2.379 269 C HN 0.860 nan 8.230 nan 0.000 0.530 270 L N 2.660 123.500 121.223 -0.639 0.000 2.558 270 L HA 0.145 5.809 4.340 2.207 0.000 0.225 270 L C 2.408 179.010 176.870 -0.447 0.000 1.128 270 L CA 0.715 55.097 54.840 -0.763 0.000 0.868 270 L CB -0.537 40.833 42.059 -1.149 0.000 1.006 270 L HN 0.979 nan 8.230 nan 0.000 0.454 271 G N 0.589 109.209 108.800 -0.300 0.000 2.422 271 G HA2 -0.154 5.130 3.960 2.207 0.000 0.218 271 G HA3 -0.154 5.130 3.960 2.207 0.000 0.218 271 G C 1.584 176.426 174.900 -0.096 0.000 1.140 271 G CA 0.373 45.372 45.100 -0.168 0.000 0.775 271 G HN 0.240 nan 8.290 nan 0.000 0.545 272 L N -0.085 121.090 121.223 -0.080 0.000 2.179 272 L HA 0.149 5.813 4.340 2.207 0.000 0.208 272 L C 0.525 177.378 176.870 -0.029 0.000 1.096 272 L CA -0.497 54.321 54.840 -0.037 0.000 0.779 272 L CB -0.346 41.704 42.059 -0.014 0.000 0.922 272 L HN 0.069 nan 8.230 nan 0.000 0.443 273 L N 1.032 122.226 121.223 -0.049 0.000 2.601 273 L HA -0.059 5.605 4.340 2.207 0.000 0.277 273 L C 0.788 177.665 176.870 0.011 0.000 1.219 273 L CA 0.622 55.456 54.840 -0.008 0.000 0.915 273 L CB 0.073 42.129 42.059 -0.005 0.000 1.160 273 L HN 0.151 nan 8.230 nan 0.000 0.494 274 S N 3.155 118.866 115.700 0.018 0.000 2.651 274 S HA 0.625 6.419 4.470 2.207 0.000 0.291 274 S C -0.243 174.369 174.600 0.020 0.000 1.141 274 S CA -0.888 57.322 58.200 0.016 0.000 1.027 274 S CB 1.742 64.948 63.200 0.009 0.000 1.043 274 S HN 0.679 nan 8.310 nan 0.000 0.530 275 N N 1.282 119.991 118.700 0.014 0.000 2.664 275 N HA 0.194 6.258 4.740 2.207 0.000 0.268 275 N C 0.156 175.669 175.510 0.005 0.000 1.222 275 N CA -0.444 52.610 53.050 0.006 0.000 0.805 275 N CB 1.245 39.735 38.487 0.005 0.000 1.399 275 N HN 0.367 nan 8.380 nan 0.000 0.547 276 V N 2.980 122.896 119.914 0.003 0.000 2.453 276 V HA -0.218 5.226 4.120 2.207 0.000 0.252 276 V C 1.191 177.287 176.094 0.003 0.000 1.068 276 V CA 1.683 63.984 62.300 0.003 0.000 1.070 276 V CB -0.436 31.388 31.823 0.002 0.000 0.664 276 V HN 0.669 nan 8.190 nan 0.000 0.461 277 N N -0.512 118.189 118.700 0.002 0.000 2.313 277 N HA 0.097 6.161 4.740 2.207 0.000 0.207 277 N C 0.566 176.078 175.510 0.004 0.000 1.141 277 N CA -0.040 53.012 53.050 0.003 0.000 0.830 277 N CB -0.136 38.351 38.487 0.001 0.000 1.008 277 N HN 0.388 nan 8.380 nan 0.000 0.481 278 R N 1.422 121.926 120.500 0.007 0.000 2.401 278 R HA 0.081 5.746 4.340 2.207 0.000 0.299 278 R C -0.141 176.167 176.300 0.014 0.000 1.064 278 R CA -0.306 55.801 56.100 0.012 0.000 1.000 278 R CB 0.153 30.463 30.300 0.016 0.000 0.973 278 R HN 0.283 nan 8.270 nan 0.000 0.438 279 N N 3.218 121.928 118.700 0.017 0.000 2.491 279 N HA 0.257 6.321 4.740 2.207 0.000 0.279 279 N C 0.460 175.984 175.510 0.023 0.000 1.236 279 N CA -0.199 52.862 53.050 0.017 0.000 0.982 279 N CB 0.685 39.182 38.487 0.016 0.000 1.194 279 N HN 0.432 nan 8.380 nan 0.000 0.582 280 A N -0.408 122.425 122.820 0.022 0.000 1.933 280 A HA -0.013 5.631 4.320 2.207 0.000 0.218 280 A C 2.129 179.732 177.584 0.033 0.000 1.175 280 A CA 1.992 54.045 52.037 0.026 0.000 0.628 280 A CB -1.600 17.414 19.000 0.023 0.000 0.814 280 A HN 0.840 nan 8.150 nan 0.000 0.444 281 A N -0.537 122.300 122.820 0.029 0.000 1.877 281 A HA -0.025 5.619 4.320 2.207 0.000 0.216 281 A C 2.233 179.844 177.584 0.044 0.000 1.186 281 A CA 1.888 53.944 52.037 0.031 0.000 0.620 281 A CB -0.938 18.076 19.000 0.023 0.000 0.822 281 A HN 0.407 nan 8.150 nan 0.000 0.443 282 V N 0.196 120.137 119.914 0.046 0.000 2.358 282 V HA -0.240 5.204 4.120 2.207 0.000 0.246 282 V C 2.339 178.472 176.094 0.065 0.000 1.047 282 V CA 2.171 64.507 62.300 0.061 0.000 1.035 282 V CB -0.889 30.964 31.823 0.050 0.000 0.658 282 V HN 0.637 nan 8.190 nan 0.000 0.452 283 E N -0.083 120.147 120.200 0.051 0.000 2.204 283 E HA -0.185 5.489 4.350 2.207 0.000 0.194 283 E C 2.181 178.820 176.600 0.065 0.000 0.989 283 E CA 1.011 57.439 56.400 0.047 0.000 0.824 283 E CB -0.112 29.608 29.700 0.034 0.000 0.756 283 E HN 0.529 nan 8.360 nan 0.000 0.477 284 L N 0.822 122.093 121.223 0.079 0.000 2.027 284 L HA -0.155 5.509 4.340 2.207 0.000 0.206 284 L C 2.266 179.254 176.870 0.197 0.000 1.074 284 L CA 1.305 56.221 54.840 0.126 0.000 0.745 284 L CB -0.232 41.882 42.059 0.090 0.000 0.898 284 L HN 0.113 nan 8.230 nan 0.000 0.433 285 T N -0.486 114.141 114.554 0.122 0.000 2.708 285 T HA -0.202 5.473 4.350 2.207 0.000 0.266 285 T C 1.898 176.679 174.700 0.135 0.000 1.037 285 T CA 1.426 63.603 62.100 0.128 0.000 1.146 285 T CB -0.226 68.711 68.868 0.116 0.000 0.865 285 T HN 0.319 nan 8.240 nan 0.000 0.435 286 R N 0.773 121.319 120.500 0.077 0.000 2.117 286 R HA -0.044 5.620 4.340 2.207 0.000 0.243 286 R C 2.609 178.880 176.300 -0.048 0.000 1.143 286 R CA 1.272 57.363 56.100 -0.014 0.000 0.968 286 R CB -0.193 30.099 30.300 -0.013 0.000 0.863 286 R HN 0.366 nan 8.270 nan 0.000 0.444 287 R N -0.935 119.578 120.500 0.022 0.000 2.189 287 R HA -0.073 5.591 4.340 2.207 0.000 0.218 287 R C 1.210 177.443 176.300 -0.111 0.000 1.074 287 R CA 1.008 57.083 56.100 -0.042 0.000 0.991 287 R CB -0.071 30.208 30.300 -0.034 0.000 0.883 287 R HN 0.411 nan 8.270 nan 0.000 0.457 288 H N -0.305 118.743 119.070 -0.038 0.000 2.563 288 H HA 0.166 6.056 4.556 2.223 0.000 0.264 288 H C 1.708 177.003 175.328 -0.054 0.000 0.957 288 H CA 0.293 56.331 56.048 -0.016 0.000 1.173 288 H CB 0.238 30.021 29.762 0.035 0.000 1.420 288 H HN 0.059 nan 8.280 nan 0.000 0.551 289 I N -0.223 120.312 120.570 -0.059 0.000 2.142 289 I HA -0.194 5.300 4.170 2.207 0.000 0.240 289 I C 2.057 178.005 176.117 -0.282 0.000 1.078 289 I CA 1.096 62.252 61.300 -0.240 0.000 1.343 289 I CB -0.578 37.057 38.000 -0.609 0.000 1.046 289 I HN 0.507 nan 8.210 nan 0.000 0.405 290 G N 0.868 109.430 108.800 -0.396 0.000 2.611 290 G HA2 -0.397 4.887 3.960 2.207 0.000 0.301 290 G HA3 -0.397 4.887 3.960 2.207 0.000 0.301 290 G C 0.905 175.374 174.900 -0.718 0.000 1.233 290 G CA 0.707 45.530 45.100 -0.462 0.000 0.993 290 G HN 0.325 nan 8.290 nan 0.000 0.553 291 R N 1.917 122.277 120.500 -0.233 0.000 2.241 291 R HA 0.235 5.899 4.340 2.207 0.000 0.224 291 R C 2.243 178.474 176.300 -0.115 0.000 1.101 291 R CA 1.593 57.653 56.100 -0.066 0.000 0.995 291 R CB -0.683 29.688 30.300 0.117 0.000 0.870 291 R HN 1.897 nan 8.270 nan 0.000 0.463 292 G N 0.430 109.151 108.800 -0.133 0.000 2.591 292 G HA2 -0.351 4.933 3.960 2.207 0.000 0.298 292 G HA3 -0.351 4.933 3.960 2.207 0.000 0.298 292 G C -0.322 174.697 174.900 0.198 0.000 1.195 292 G CA 0.042 45.152 45.100 0.016 0.000 0.989 292 G HN 0.306 nan 8.290 nan 0.000 0.551 293 V N 1.224 121.277 119.914 0.232 0.000 2.735 293 V HA 0.808 6.252 4.120 2.207 0.000 0.310 293 V C 0.101 176.261 176.094 0.109 0.000 1.061 293 V CA 0.017 62.429 62.300 0.186 0.000 0.913 293 V CB 1.787 33.730 31.823 0.201 0.000 1.005 293 V HN 1.075 nan 8.190 nan 0.000 0.428 294 R N 5.421 125.971 120.500 0.083 0.000 2.387 294 R HA 0.691 6.355 4.340 2.207 0.000 0.314 294 R C -1.612 174.657 176.300 -0.051 0.000 0.958 294 R CA -0.601 55.468 56.100 -0.052 0.000 0.846 294 R CB 1.328 31.538 30.300 -0.150 0.000 1.147 294 R HN 0.787 nan 8.270 nan 0.000 0.447 295 L N 4.904 126.103 121.223 -0.039 0.000 2.325 295 L HA 0.493 6.157 4.340 2.207 0.000 0.278 295 L C -1.087 175.825 176.870 0.069 0.000 1.023 295 L CA -0.910 54.046 54.840 0.193 0.000 0.811 295 L CB 1.408 43.716 42.059 0.415 0.000 1.249 295 L HN 0.639 nan 8.230 nan 0.000 0.431 296 Y N 1.408 121.870 120.300 0.271 0.000 2.425 296 Y HA 0.391 6.267 4.550 2.210 0.000 0.344 296 Y C -0.826 175.073 175.900 -0.001 0.000 0.969 296 Y CA -0.703 57.480 58.100 0.137 0.000 1.052 296 Y CB 1.952 40.489 38.460 0.128 0.000 1.215 296 Y HN 0.366 nan 8.280 nan 0.000 0.451 297 Y N 5.284 125.416 120.300 -0.280 0.000 2.328 297 Y HA 0.739 6.612 4.550 2.206 0.000 0.336 297 Y C -1.317 174.451 175.900 -0.221 0.000 0.960 297 Y CA -1.317 56.438 58.100 -0.574 0.000 1.134 297 Y CB 0.998 38.503 38.460 -1.592 0.000 1.166 297 Y HN 0.663 nan 8.280 nan 0.000 0.464 298 I N 5.946 126.185 120.570 -0.552 0.000 2.667 298 I HA 0.448 5.942 4.170 2.207 0.000 0.288 298 I C 0.257 176.160 176.117 -0.356 0.000 1.267 298 I CA -0.114 60.958 61.300 -0.380 0.000 1.055 298 I CB 1.349 39.290 38.000 -0.098 0.000 1.294 298 I HN 0.882 nan 8.210 nan 0.000 0.429 299 G N 4.721 113.300 108.800 -0.368 0.000 2.249 299 G HA2 -0.107 5.177 3.960 2.207 0.000 0.273 299 G HA3 -0.107 5.177 3.960 2.207 0.000 0.273 299 G C 1.075 175.846 174.900 -0.216 0.000 1.036 299 G CA 0.608 45.577 45.100 -0.218 0.000 0.824 299 G HN 2.156 nan 8.290 nan 0.000 0.504 300 G N -1.708 106.840 108.800 -0.420 0.000 2.184 300 G HA2 -0.266 5.018 3.960 2.207 0.000 0.264 300 G HA3 -0.266 5.018 3.960 2.207 0.000 0.264 300 G C 0.230 175.138 174.900 0.014 0.000 0.975 300 G CA 1.035 46.053 45.100 -0.136 0.000 0.642 300 G HN 1.028 nan 8.290 nan 0.000 0.536 301 E N -0.317 119.808 120.200 -0.125 0.000 2.248 301 E HA 0.599 6.273 4.350 2.207 0.000 0.272 301 E C -0.466 176.105 176.600 -0.049 0.000 1.008 301 E CA -0.679 55.702 56.400 -0.032 0.000 0.856 301 E CB 2.522 32.141 29.700 -0.135 0.000 1.120 301 E HN 0.155 nan 8.360 nan 0.000 0.397 302 V N 2.688 122.595 119.914 -0.012 0.000 2.588 302 V HA 0.410 5.854 4.120 2.207 0.000 0.304 302 V C -0.934 175.121 176.094 -0.064 0.000 1.042 302 V CA -0.706 61.657 62.300 0.104 0.000 0.877 302 V CB 0.776 32.787 31.823 0.314 0.000 0.996 302 V HN 0.484 nan 8.190 nan 0.000 0.425 303 F N 2.109 122.181 119.950 0.203 0.000 2.561 303 F HA 0.878 6.728 4.527 2.205 0.000 0.321 303 F C 0.393 176.378 175.800 0.309 0.000 1.065 303 F CA -0.694 57.423 58.000 0.196 0.000 0.934 303 F CB 2.116 41.167 39.000 0.085 0.000 1.215 303 F HN 0.567 nan 8.300 nan 0.000 0.471 304 A N 1.562 124.639 122.820 0.429 0.000 2.371 304 A HA 0.691 6.335 4.320 2.207 0.000 0.311 304 A C -1.262 176.509 177.584 0.311 0.000 1.068 304 A CA -0.572 51.672 52.037 0.346 0.000 0.744 304 A CB 1.530 20.664 19.000 0.224 0.000 1.239 304 A HN 0.782 nan 8.150 nan 0.000 0.435 305 E N 1.317 121.702 120.200 0.308 0.000 2.224 305 E HA 0.384 6.058 4.350 2.207 0.000 0.265 305 E C -1.272 175.430 176.600 0.169 0.000 0.878 305 E CA -0.534 56.013 56.400 0.245 0.000 0.759 305 E CB 1.587 31.497 29.700 0.349 0.000 1.164 305 E HN 0.738 nan 8.360 nan 0.000 0.414 306 C N 7.159 126.529 119.300 0.117 0.000 2.416 306 C HA 0.293 6.077 4.460 2.207 0.000 0.355 306 C C 1.363 176.412 174.990 0.098 0.000 1.211 306 C CA -0.360 58.717 59.018 0.098 0.000 1.699 306 C CB -1.517 26.254 27.740 0.053 0.000 2.310 306 C HN 0.859 nan 8.230 nan 0.000 0.539 307 L N 4.389 125.676 121.223 0.108 0.000 2.307 307 L HA 0.099 5.763 4.340 2.207 0.000 0.211 307 L C 1.787 178.707 176.870 0.083 0.000 1.099 307 L CA 0.311 55.207 54.840 0.093 0.000 0.816 307 L CB -0.609 41.505 42.059 0.092 0.000 0.952 307 L HN 0.707 nan 8.230 nan 0.000 0.455 308 S N 0.716 116.469 115.700 0.089 0.000 2.576 308 S HA -0.052 5.742 4.470 2.207 0.000 0.272 308 S C 0.865 175.515 174.600 0.083 0.000 1.352 308 S CA -0.272 57.975 58.200 0.079 0.000 1.021 308 S CB 0.710 63.979 63.200 0.115 0.000 0.887 308 S HN 0.440 nan 8.310 nan 0.000 0.542 309 D N 1.408 121.857 120.400 0.081 0.000 2.340 309 D HA 0.131 6.095 4.640 2.207 0.000 0.220 309 D C 0.074 176.435 176.300 0.102 0.000 1.039 309 D CA 0.010 54.058 54.000 0.081 0.000 0.866 309 D CB -0.140 40.703 40.800 0.071 0.000 0.913 309 D HN 0.175 nan 8.370 nan 0.000 0.523 310 S N -0.203 115.575 115.700 0.129 0.000 2.537 310 S HA 0.709 6.503 4.470 2.207 0.000 0.301 310 S C 0.017 174.700 174.600 0.138 0.000 1.092 310 S CA -0.694 57.599 58.200 0.156 0.000 1.048 310 S CB 1.855 65.182 63.200 0.210 0.000 1.053 310 S HN 0.430 nan 8.310 nan 0.000 0.501 311 A N 2.114 125.000 122.820 0.110 0.000 2.327 311 A HA 0.682 6.326 4.320 2.207 0.000 0.255 311 A C 0.103 177.701 177.584 0.023 0.000 1.099 311 A CA -0.434 51.591 52.037 -0.021 0.000 0.801 311 A CB -0.203 18.667 19.000 -0.217 0.000 1.062 311 A HN 0.857 nan 8.150 nan 0.000 0.496 312 I N -3.224 117.241 120.570 -0.175 0.000 2.785 312 I HA 0.804 6.298 4.170 2.207 0.000 0.302 312 I C -1.590 174.329 176.117 -0.331 0.000 1.069 312 I CA -0.799 60.466 61.300 -0.058 0.000 1.045 312 I CB 2.078 40.049 38.000 -0.048 0.000 1.236 312 I HN 0.370 nan 8.210 nan 0.000 0.429 313 F N 3.708 123.651 119.950 -0.013 0.000 2.493 313 F HA 0.666 6.515 4.527 2.202 0.000 0.329 313 F C -0.214 175.559 175.800 -0.045 0.000 1.126 313 F CA -0.890 57.065 58.000 -0.075 0.000 0.937 313 F CB 2.132 41.042 39.000 -0.151 0.000 1.146 313 F HN 0.143 nan 8.300 nan 0.000 0.442 314 V N 2.805 122.738 119.914 0.031 0.000 2.513 314 V HA 0.464 5.908 4.120 2.207 0.000 0.299 314 V C -0.619 175.481 176.094 0.010 0.000 1.035 314 V CA -0.849 61.500 62.300 0.082 0.000 0.889 314 V CB 1.806 33.672 31.823 0.071 0.000 0.988 314 V HN 0.759 nan 8.190 nan 0.000 0.440 315 Q N 2.611 122.501 119.800 0.151 0.000 2.454 315 Q HA 0.494 6.159 4.340 2.207 0.000 0.255 315 Q C -0.883 175.221 176.000 0.172 0.000 1.034 315 Q CA -0.087 55.797 55.803 0.135 0.000 0.736 315 Q CB 1.406 30.366 28.738 0.370 0.000 1.210 315 Q HN 0.775 nan 8.270 nan 0.000 0.500 316 S N 4.594 120.365 115.700 0.117 0.000 2.733 316 S HA 0.419 6.213 4.470 2.207 0.000 0.307 316 S C -2.180 172.487 174.600 0.112 0.000 1.127 316 S CA -1.743 56.540 58.200 0.139 0.000 1.097 316 S CB 1.232 64.518 63.200 0.142 0.000 1.003 316 S HN 0.514 nan 8.310 nan 0.000 0.477 317 P HA -0.159 nan 4.420 nan 0.000 0.216 317 P C 1.598 178.950 177.300 0.088 0.000 1.153 317 P CA 0.877 64.037 63.100 0.100 0.000 0.858 317 P CB 0.076 31.845 31.700 0.114 0.000 0.789 318 N N -0.713 118.061 118.700 0.123 0.000 2.120 318 N HA -0.172 5.892 4.740 2.207 0.000 0.188 318 N C 1.779 177.287 175.510 -0.004 0.000 1.024 318 N CA 1.309 54.393 53.050 0.056 0.000 0.852 318 N CB -0.918 37.590 38.487 0.035 0.000 1.003 318 N HN 0.121 nan 8.380 nan 0.000 0.424 319 C N 1.483 120.798 119.300 0.025 0.000 2.446 319 C HA 0.071 5.856 4.460 2.207 0.000 0.277 319 C C 2.178 177.165 174.990 -0.005 0.000 1.275 319 C CA 0.609 59.626 59.018 -0.001 0.000 1.727 319 C CB -1.435 26.318 27.740 0.022 0.000 2.010 319 C HN 0.468 nan 8.230 nan 0.000 0.486 320 N N 0.593 119.298 118.700 0.010 0.000 2.494 320 N HA -0.089 5.975 4.740 2.207 0.000 0.182 320 N C 1.585 177.094 175.510 -0.002 0.000 1.076 320 N CA 0.561 53.611 53.050 0.001 0.000 0.908 320 N CB -0.565 37.927 38.487 0.007 0.000 0.967 320 N HN 0.619 nan 8.380 nan 0.000 0.449 321 Q N 1.043 120.843 119.800 -0.001 0.000 2.541 321 Q HA 0.010 5.675 4.340 2.207 0.000 0.215 321 Q C 0.546 176.535 176.000 -0.019 0.000 0.977 321 Q CA 0.749 56.548 55.803 -0.007 0.000 0.934 321 Q CB 0.049 28.783 28.738 -0.006 0.000 0.988 321 Q HN 0.138 nan 8.270 nan 0.000 0.521 329 T N -0.777 113.758 114.554 -0.032 0.000 2.900 329 T HA 0.497 6.171 4.350 2.207 0.000 0.307 329 T C 0.114 174.741 174.700 -0.121 0.000 1.065 329 T CA -0.036 62.019 62.100 -0.074 0.000 1.105 329 T CB 1.409 70.245 68.868 -0.054 0.000 0.979 329 T HN 0.631 nan 8.240 nan 0.000 0.544 330 V N 2.132 121.921 119.914 -0.207 0.000 2.370 330 V HA 0.292 5.736 4.120 2.207 0.000 0.283 330 V C 0.403 176.400 176.094 -0.161 0.000 1.023 330 V CA -1.036 61.082 62.300 -0.304 0.000 0.857 330 V CB 0.873 32.295 31.823 -0.669 0.000 0.985 330 V HN 1.155 nan 8.190 nan 0.000 0.443 331 C N 5.079 124.309 119.300 -0.116 0.000 2.452 331 C HA 0.410 6.194 4.460 2.207 0.000 0.379 331 C C 0.527 175.432 174.990 -0.143 0.000 1.275 331 C CA -0.755 58.209 59.018 -0.091 0.000 2.056 331 C CB 0.380 28.083 27.740 -0.062 0.000 2.506 331 C HN 0.893 nan 8.230 nan 0.000 0.560 332 K N 3.602 123.886 120.400 -0.195 0.000 2.240 332 K HA 0.565 6.209 4.320 2.207 0.000 0.271 332 K C -1.042 175.364 176.600 -0.323 0.000 1.018 332 K CA -0.242 55.773 56.287 -0.454 0.000 0.874 332 K CB 0.430 32.680 32.500 -0.417 0.000 1.098 332 K HN 0.694 nan 8.250 nan 0.000 0.458 333 I N 8.053 128.412 120.570 -0.351 0.000 2.337 333 I HA 0.260 5.754 4.170 2.207 0.000 0.285 333 I C -1.960 174.047 176.117 -0.184 0.000 1.041 333 I CA -2.397 58.794 61.300 -0.180 0.000 1.199 333 I CB 1.269 39.214 38.000 -0.093 0.000 1.370 333 I HN 0.499 nan 8.210 nan 0.000 0.470 334 P HA 0.242 nan 4.420 nan 0.000 0.274 334 P C -2.616 174.667 177.300 -0.029 0.000 1.246 334 P CA -1.860 61.187 63.100 -0.088 0.000 0.795 334 P CB -0.290 31.373 31.700 -0.061 0.000 1.006 335 P HA -0.028 nan 4.420 nan 0.000 0.260 335 P C 1.098 178.415 177.300 0.029 0.000 1.172 335 P CA 1.860 64.977 63.100 0.029 0.000 0.760 335 P CB -0.509 31.214 31.700 0.039 0.000 0.773 336 G N 1.331 110.156 108.800 0.042 0.000 2.199 336 G HA2 -0.270 5.014 3.960 2.207 0.000 0.254 336 G HA3 -0.270 5.014 3.960 2.207 0.000 0.254 336 G C 0.361 175.283 174.900 0.037 0.000 0.982 336 G CA 0.003 45.128 45.100 0.042 0.000 0.632 336 G HN 0.638 nan 8.290 nan 0.000 0.529 337 C N 0.736 120.054 119.300 0.030 0.000 2.347 337 C HA 0.794 6.578 4.460 2.207 0.000 0.366 337 C C 0.523 175.543 174.990 0.051 0.000 1.241 337 C CA 0.051 59.085 59.018 0.026 0.000 2.360 337 C CB 0.979 28.722 27.740 0.005 0.000 2.290 337 C HN 0.945 nan 8.230 nan 0.000 0.587 338 N N -0.107 118.626 118.700 0.055 0.000 2.357 338 N HA 0.797 6.861 4.740 2.207 0.000 0.284 338 N C -1.519 174.057 175.510 0.110 0.000 1.236 338 N CA -0.689 52.420 53.050 0.099 0.000 0.774 338 N CB 1.262 39.795 38.487 0.077 0.000 1.534 338 N HN 0.563 nan 8.380 nan 0.000 0.478 339 L N -0.822 120.502 121.223 0.168 0.000 2.505 339 L HA 0.492 6.156 4.340 2.207 0.000 0.259 339 L C -1.226 175.743 176.870 0.166 0.000 0.952 339 L CA -0.623 54.302 54.840 0.141 0.000 0.840 339 L CB 2.123 44.222 42.059 0.067 0.000 1.358 339 L HN 0.796 nan 8.230 nan 0.000 0.409 340 K N 4.782 125.207 120.400 0.042 0.000 2.310 340 K HA 0.334 5.978 4.320 2.207 0.000 0.290 340 K C 0.854 177.365 176.600 -0.148 0.000 1.077 340 K CA -0.201 55.896 56.287 -0.317 0.000 0.922 340 K CB 0.399 32.589 32.500 -0.517 0.000 1.057 340 K HN 0.776 nan 8.250 nan 0.000 0.479 341 I N 1.424 121.956 120.570 -0.065 0.000 3.603 341 I HA 0.252 5.747 4.170 2.207 0.000 0.297 341 I C -0.316 175.883 176.117 0.136 0.000 1.269 341 I CA -0.166 61.170 61.300 0.060 0.000 1.361 341 I CB 0.135 38.219 38.000 0.140 0.000 1.063 341 I HN 0.311 nan 8.210 nan 0.000 0.448 342 F N 2.683 122.573 119.950 -0.100 0.000 2.617 342 F HA 0.482 6.333 4.527 2.206 0.000 0.325 342 F C -0.990 174.739 175.800 -0.119 0.000 1.179 342 F CA -0.977 56.987 58.000 -0.060 0.000 0.965 342 F CB 1.150 40.150 39.000 -0.000 0.000 1.232 342 F HN -0.131 nan 8.300 nan 0.000 0.461 343 N N 4.668 122.973 118.700 -0.658 0.000 2.457 343 N HA 0.115 6.179 4.740 2.207 0.000 0.250 343 N C 0.235 175.412 175.510 -0.556 0.000 0.982 343 N CA 0.119 52.897 53.050 -0.453 0.000 0.941 343 N CB 0.990 39.308 38.487 -0.282 0.000 1.120 343 N HN 0.819 nan 8.380 nan 0.000 0.505 344 N N 2.385 120.941 118.700 -0.241 0.000 2.409 344 N HA -0.087 5.977 4.740 2.207 0.000 0.179 344 N C 1.349 176.949 175.510 0.151 0.000 1.032 344 N CA 0.877 53.959 53.050 0.054 0.000 0.898 344 N CB 0.228 38.852 38.487 0.228 0.000 0.971 344 N HN 0.660 nan 8.380 nan 0.000 0.441 345 Q N 0.176 120.001 119.800 0.041 0.000 2.083 345 Q HA -0.110 5.554 4.340 2.207 0.000 0.198 345 Q C 1.841 177.863 176.000 0.038 0.000 0.969 345 Q CA 1.089 56.928 55.803 0.060 0.000 0.838 345 Q CB -0.079 28.670 28.738 0.018 0.000 0.900 345 Q HN 0.443 nan 8.270 nan 0.000 0.436 346 E N -0.418 119.768 120.200 -0.023 0.000 2.047 346 E HA -0.203 5.471 4.350 2.207 0.000 0.191 346 E C 1.745 178.333 176.600 -0.020 0.000 0.987 346 E CA 1.002 57.375 56.400 -0.045 0.000 0.799 346 E CB -0.220 29.423 29.700 -0.094 0.000 0.752 346 E HN 0.415 nan 8.360 nan 0.000 0.449 347 F N 1.350 121.205 119.950 -0.159 0.000 2.095 347 F HA -0.157 5.695 4.527 2.208 0.000 0.298 347 F C 2.167 177.928 175.800 -0.064 0.000 1.104 347 F CA 1.753 59.697 58.000 -0.094 0.000 1.232 347 F CB -0.546 38.446 39.000 -0.014 0.000 0.987 347 F HN 0.093 nan 8.300 nan 0.000 0.475 348 A N 0.236 123.126 122.820 0.117 0.000 1.902 348 A HA -0.080 5.564 4.320 2.207 0.000 0.217 348 A C 2.394 179.901 177.584 -0.127 0.000 1.181 348 A CA 1.862 53.920 52.037 0.035 0.000 0.623 348 A CB -1.550 17.705 19.000 0.425 0.000 0.818 348 A HN 0.505 nan 8.150 nan 0.000 0.443 349 A N -0.385 122.390 122.820 -0.074 0.000 1.898 349 A HA 0.026 5.671 4.320 2.207 0.000 0.216 349 A C 2.138 179.629 177.584 -0.156 0.000 1.181 349 A CA 1.375 53.361 52.037 -0.086 0.000 0.620 349 A CB -0.536 18.435 19.000 -0.048 0.000 0.819 349 A HN 0.463 nan 8.150 nan 0.000 0.442 350 L N -1.001 120.093 121.223 -0.214 0.000 2.141 350 L HA -0.128 5.536 4.340 2.207 0.000 0.209 350 L C 2.511 179.177 176.870 -0.339 0.000 1.094 350 L CA 0.818 55.513 54.840 -0.241 0.000 0.763 350 L CB -0.432 41.485 42.059 -0.237 0.000 0.908 350 L HN 0.456 nan 8.230 nan 0.000 0.437 351 L N 0.226 121.137 121.223 -0.521 0.000 2.027 351 L HA -0.073 5.591 4.340 2.207 0.000 0.206 351 L C 2.640 179.285 176.870 -0.374 0.000 1.074 351 L CA 1.987 56.468 54.840 -0.599 0.000 0.745 351 L CB -0.743 40.722 42.059 -0.991 0.000 0.898 351 L HN 0.109 nan 8.230 nan 0.000 0.433 352 A N -0.931 121.721 122.820 -0.280 0.000 1.902 352 A HA -0.277 5.367 4.320 2.207 0.000 0.217 352 A C 2.277 179.785 177.584 -0.127 0.000 1.181 352 A CA 1.831 53.774 52.037 -0.158 0.000 0.623 352 A CB -0.708 18.240 19.000 -0.086 0.000 0.818 352 A HN 0.591 nan 8.150 nan 0.000 0.443 353 Q N 0.157 119.879 119.800 -0.131 0.000 2.079 353 Q HA -0.066 5.598 4.340 2.207 0.000 0.200 353 Q C 2.129 178.069 176.000 -0.101 0.000 0.974 353 Q CA 2.117 57.861 55.803 -0.098 0.000 0.840 353 Q CB -0.490 28.193 28.738 -0.091 0.000 0.898 353 Q HN 0.524 nan 8.270 nan 0.000 0.430 354 S N -0.731 114.885 115.700 -0.141 0.000 2.419 354 S HA -0.101 5.693 4.470 2.207 0.000 0.233 354 S C 1.853 176.389 174.600 -0.106 0.000 1.016 354 S CA 1.019 59.143 58.200 -0.128 0.000 0.974 354 S CB -0.291 62.803 63.200 -0.177 0.000 0.786 354 S HN 0.269 nan 8.310 nan 0.000 0.492 355 V N 3.306 123.149 119.914 -0.119 0.000 2.332 355 V HA -0.218 5.226 4.120 2.207 0.000 0.248 355 V C 2.022 178.090 176.094 -0.043 0.000 1.055 355 V CA 1.599 63.847 62.300 -0.085 0.000 1.038 355 V CB -0.737 31.037 31.823 -0.082 0.000 0.651 355 V HN 0.515 nan 8.190 nan 0.000 0.450 356 N N 0.103 118.778 118.700 -0.041 0.000 2.364 356 N HA -0.181 5.883 4.740 2.207 0.000 0.183 356 N C 1.781 177.283 175.510 -0.013 0.000 1.022 356 N CA 1.120 54.157 53.050 -0.022 0.000 0.883 356 N CB -0.220 38.252 38.487 -0.024 0.000 0.965 356 N HN 0.637 nan 8.380 nan 0.000 0.438 357 Q N -0.102 119.686 119.800 -0.020 0.000 2.424 357 Q HA 0.239 5.904 4.340 2.207 0.000 0.204 357 Q C 0.609 176.618 176.000 0.015 0.000 0.933 357 Q CA 0.215 56.014 55.803 -0.006 0.000 0.929 357 Q CB 0.556 29.285 28.738 -0.015 0.000 1.037 357 Q HN 0.332 nan 8.270 nan 0.000 0.511 358 G N -0.142 108.670 108.800 0.020 0.000 2.479 358 G HA2 -0.256 5.029 3.960 2.207 0.000 0.686 358 G HA3 -0.256 5.029 3.960 2.207 0.000 0.686 358 G C -0.341 174.616 174.900 0.096 0.000 1.295 358 G CA -0.459 44.681 45.100 0.067 0.000 0.922 358 G HN 0.140 nan 8.290 nan 0.000 0.582 359 F N 0.732 120.686 119.950 0.007 0.000 2.069 359 F HA -0.054 5.797 4.527 2.207 0.000 0.298 359 F C 2.649 178.479 175.800 0.051 0.000 1.113 359 F CA 2.886 60.900 58.000 0.023 0.000 1.214 359 F CB 0.037 39.043 39.000 0.010 0.000 0.978 359 F HN 0.744 nan 8.300 nan 0.000 0.474 360 E N 0.608 121.014 120.200 0.343 0.000 2.085 360 E HA -0.219 5.455 4.350 2.207 0.000 0.194 360 E C 2.053 178.740 176.600 0.145 0.000 0.994 360 E CA 1.546 58.095 56.400 0.249 0.000 0.801 360 E CB -0.542 29.256 29.700 0.165 0.000 0.743 360 E HN 0.418 nan 8.360 nan 0.000 0.453 361 A N -0.056 122.809 122.820 0.074 0.000 1.902 361 A HA -0.128 5.516 4.320 2.207 0.000 0.217 361 A C 2.505 180.067 177.584 -0.036 0.000 1.181 361 A CA 1.619 53.666 52.037 0.017 0.000 0.623 361 A CB -0.708 18.288 19.000 -0.007 0.000 0.818 361 A HN 0.213 nan 8.150 nan 0.000 0.443 362 V N -1.636 118.227 119.914 -0.084 0.000 2.307 362 V HA -0.254 5.190 4.120 2.207 0.000 0.245 362 V C 2.336 178.346 176.094 -0.141 0.000 1.045 362 V CA 1.966 64.162 62.300 -0.172 0.000 1.024 362 V CB -0.965 30.705 31.823 -0.255 0.000 0.651 362 V HN 0.717 nan 8.190 nan 0.000 0.449 363 Y N 0.772 120.944 120.300 -0.214 0.000 2.256 363 Y HA -0.297 5.577 4.550 2.207 0.000 0.288 363 Y C 2.591 178.472 175.900 -0.032 0.000 1.155 363 Y CA 1.967 59.990 58.100 -0.128 0.000 1.203 363 Y CB -0.088 38.335 38.460 -0.061 0.000 0.980 363 Y HN 0.239 nan 8.280 nan 0.000 0.530 364 Q N -0.112 119.712 119.800 0.039 0.000 2.234 364 Q HA -0.142 5.522 4.340 2.207 0.000 0.206 364 Q C 1.754 177.720 176.000 -0.056 0.000 0.980 364 Q CA 1.201 57.013 55.803 0.014 0.000 0.869 364 Q CB -0.411 28.355 28.738 0.047 0.000 0.912 364 Q HN 0.462 nan 8.270 nan 0.000 0.436 365 L N -0.093 121.082 121.223 -0.080 0.000 2.362 365 L HA -0.107 5.557 4.340 2.207 0.000 0.219 365 L C 2.181 179.091 176.870 0.067 0.000 1.134 365 L CA 1.931 56.774 54.840 0.004 0.000 0.807 365 L CB -1.421 40.591 42.059 -0.078 0.000 0.927 365 L HN 0.408 nan 8.230 nan 0.000 0.447 366 T N -3.579 110.892 114.554 -0.139 0.000 2.849 366 T HA -0.256 5.418 4.350 2.207 0.000 0.270 366 T C 2.036 176.696 174.700 -0.066 0.000 1.066 366 T CA 0.990 62.986 62.100 -0.173 0.000 1.130 366 T CB -0.360 68.216 68.868 -0.487 0.000 0.864 366 T HN 0.304 nan 8.240 nan 0.000 0.481 367 R N 0.359 120.840 120.500 -0.033 0.000 2.152 367 R HA 0.155 5.819 4.340 2.207 0.000 0.232 367 R C 2.327 178.685 176.300 0.097 0.000 1.117 367 R CA 1.354 57.472 56.100 0.031 0.000 0.981 367 R CB -0.401 29.924 30.300 0.041 0.000 0.870 367 R HN 0.478 nan 8.270 nan 0.000 0.451 368 M N -0.735 118.959 119.600 0.157 0.000 2.618 368 M HA -0.036 5.768 4.480 2.207 0.000 0.240 368 M C 1.227 177.667 176.300 0.234 0.000 1.123 368 M CA 0.493 55.943 55.300 0.249 0.000 1.060 368 M CB 0.397 33.225 32.600 0.380 0.000 1.535 368 M HN 0.168 nan 8.290 nan 0.000 0.507 369 C N 0.050 119.407 119.300 0.094 0.000 2.697 369 C HA 0.143 5.927 4.460 2.207 0.000 0.267 369 C C 1.006 176.013 174.990 0.029 0.000 1.278 369 C CA -0.037 58.953 59.018 -0.047 0.000 1.708 369 C CB -0.955 26.728 27.740 -0.095 0.000 1.860 369 C HN 0.264 nan 8.230 nan 0.000 0.589 370 T N 1.834 116.455 114.554 0.111 0.000 2.786 370 T HA 0.618 6.292 4.350 2.207 0.000 0.283 370 T C -0.491 174.330 174.700 0.202 0.000 0.992 370 T CA 0.144 62.369 62.100 0.209 0.000 0.954 370 T CB 1.013 70.006 68.868 0.209 0.000 0.934 370 T HN 0.117 nan 8.240 nan 0.000 0.440 371 I N 3.170 123.867 120.570 0.211 0.000 2.545 371 I HA 0.512 6.006 4.170 2.207 0.000 0.292 371 I C 0.091 176.352 176.117 0.241 0.000 1.040 371 I CA -0.980 60.448 61.300 0.214 0.000 1.068 371 I CB 2.121 40.242 38.000 0.202 0.000 1.251 371 I HN 0.295 nan 8.210 nan 0.000 0.424 372 R N 6.316 126.988 120.500 0.287 0.000 2.589 372 R HA 0.815 6.479 4.340 2.207 0.000 0.293 372 R C -1.099 175.457 176.300 0.426 0.000 0.963 372 R CA -0.816 55.493 56.100 0.348 0.000 0.905 372 R CB 2.345 32.793 30.300 0.246 0.000 1.144 372 R HN 0.537 nan 8.270 nan 0.000 0.459 373 M N 1.169 120.999 119.600 0.385 0.000 2.378 373 M HA 0.275 6.079 4.480 2.207 0.000 0.289 373 M C -0.828 175.621 176.300 0.248 0.000 1.136 373 M CA -0.686 54.796 55.300 0.304 0.000 0.917 373 M CB 2.645 35.294 32.600 0.081 0.000 1.669 373 M HN 0.708 nan 8.290 nan 0.000 0.461 374 S N 1.436 117.341 115.700 0.342 0.000 2.566 374 S HA 0.837 6.631 4.470 2.207 0.000 0.298 374 S C -1.083 173.576 174.600 0.099 0.000 1.083 374 S CA -0.724 57.646 58.200 0.283 0.000 0.978 374 S CB 1.354 64.837 63.200 0.471 0.000 1.073 374 S HN 0.436 nan 8.310 nan 0.000 0.491 375 F N 1.537 121.689 119.950 0.337 0.000 2.399 375 F HA 0.551 6.421 4.527 2.239 0.000 0.334 375 F C 1.374 177.327 175.800 0.255 0.000 1.097 375 F CA -0.392 57.766 58.000 0.263 0.000 1.076 375 F CB 1.256 40.355 39.000 0.164 0.000 1.162 375 F HN 0.546 nan 8.300 nan 0.000 0.495 376 V N -0.645 119.540 119.914 0.453 0.000 0.489 376 V HA -0.410 5.034 4.120 2.207 0.000 0.092 376 V C 0.248 176.517 176.094 0.292 0.000 2.367 376 V CA 1.543 64.040 62.300 0.328 0.000 3.630 376 V CB -1.579 30.357 31.823 0.189 0.000 0.914 376 V HN 0.780 nan 8.190 nan 0.000 0.957 377 K N 0.633 121.116 120.400 0.138 0.000 2.221 377 K HA 0.614 6.258 4.320 2.207 0.000 0.258 377 K C 0.406 176.722 176.600 -0.474 0.000 0.944 377 K CA 0.243 56.447 56.287 -0.138 0.000 0.823 377 K CB 2.020 34.487 32.500 -0.055 0.000 1.113 377 K HN 0.475 nan 8.250 nan 0.000 0.431 378 G N 1.361 109.472 108.800 -1.148 0.000 2.574 378 G HA2 0.557 5.841 3.960 2.207 0.000 0.248 378 G HA3 0.557 5.841 3.960 2.207 0.000 0.248 378 G C -1.142 173.615 174.900 -0.238 0.000 1.422 378 G CA -0.369 43.999 45.100 -1.220 0.000 1.051 378 G HN 0.831 nan 8.290 nan 0.000 0.560 388 V N 0.164 119.480 119.914 -0.997 0.000 3.052 388 V HA 0.063 5.507 4.120 2.207 0.000 0.254 388 V C 2.817 178.031 176.094 -1.467 0.000 1.100 388 V CA 1.690 62.892 62.300 -1.830 0.000 1.112 388 V CB -0.437 30.046 31.823 -2.233 0.000 0.738 388 V HN 1.132 nan 8.190 nan 0.000 0.469 389 T N 0.696 114.733 114.554 -0.862 0.000 3.113 389 T HA -0.098 5.576 4.350 2.207 0.000 0.263 389 T C 1.797 176.360 174.700 -0.228 0.000 1.143 389 T CA 1.440 63.305 62.100 -0.391 0.000 1.090 389 T CB -0.302 68.451 68.868 -0.193 0.000 0.922 389 T HN 0.703 nan 8.240 nan 0.000 0.521 390 S N -0.730 114.790 115.700 -0.300 0.000 2.548 390 S HA 0.161 5.955 4.470 2.207 0.000 0.215 390 S C 0.962 175.493 174.600 -0.115 0.000 0.976 390 S CA -0.254 57.854 58.200 -0.154 0.000 0.908 390 S CB -0.097 63.029 63.200 -0.122 0.000 0.781 390 S HN 0.375 nan 8.310 nan 0.000 0.519 391 T N 2.756 117.197 114.554 -0.189 0.000 2.882 391 T HA 0.410 6.084 4.350 2.207 0.000 0.287 391 T C -2.030 172.731 174.700 0.101 0.000 0.992 391 T CA -1.862 60.206 62.100 -0.054 0.000 1.076 391 T CB 1.131 69.945 68.868 -0.090 0.000 0.961 391 T HN -0.081 nan 8.240 nan 0.000 0.490 392 P HA 0.048 nan 4.420 nan 0.000 0.215 392 P C -0.269 177.156 177.300 0.207 0.000 1.157 392 P CA 0.679 63.864 63.100 0.141 0.000 0.868 392 P CB 0.240 32.006 31.700 0.111 0.000 0.788 393 C N -0.282 119.206 119.300 0.313 0.000 2.432 393 C HA 0.562 6.346 4.460 2.207 0.000 0.334 393 C C -0.781 174.559 174.990 0.583 0.000 1.155 393 C CA -0.697 58.568 59.018 0.411 0.000 1.335 393 C CB 0.374 28.399 27.740 0.475 0.000 1.964 393 C HN 0.389 nan 8.230 nan 0.000 0.444 394 W N 3.162 124.606 121.300 0.240 0.000 3.075 394 W HA 0.844 6.827 4.660 2.206 0.000 0.334 394 W C -1.631 175.061 176.519 0.290 0.000 1.243 394 W CA -1.468 55.985 57.345 0.181 0.000 1.170 394 W CB 0.621 30.046 29.460 -0.059 0.000 1.452 394 W HN 0.709 nan 8.180 nan 0.000 0.572 395 I N -0.826 119.971 120.570 0.377 0.000 2.828 395 I HA 0.704 6.198 4.170 2.207 0.000 0.302 395 I C -1.207 175.105 176.117 0.324 0.000 1.101 395 I CA -0.996 60.448 61.300 0.241 0.000 1.031 395 I CB 2.776 40.927 38.000 0.252 0.000 1.231 395 I HN 0.539 nan 8.210 nan 0.000 0.427 396 E N 3.633 123.961 120.200 0.214 0.000 2.199 396 E HA 0.586 6.260 4.350 2.207 0.000 0.265 396 E C -1.859 174.723 176.600 -0.030 0.000 0.882 396 E CA -0.769 55.748 56.400 0.195 0.000 0.759 396 E CB 1.944 31.799 29.700 0.259 0.000 1.148 396 E HN 0.547 nan 8.360 nan 0.000 0.412 397 L N 3.867 125.100 121.223 0.018 0.000 2.317 397 L HA 0.396 6.061 4.340 2.207 0.000 0.281 397 L C -0.614 176.276 176.870 0.034 0.000 1.024 397 L CA -0.308 54.507 54.840 -0.043 0.000 0.810 397 L CB 1.474 43.556 42.059 0.040 0.000 1.240 397 L HN 0.576 nan 8.230 nan 0.000 0.427 398 H N 3.652 122.708 119.070 -0.024 0.000 2.587 398 H HA 0.462 6.344 4.556 2.209 0.000 0.325 398 H C -0.884 174.399 175.328 -0.075 0.000 1.012 398 H CA -0.830 55.199 56.048 -0.032 0.000 1.213 398 H CB 1.297 31.048 29.762 -0.018 0.000 1.431 398 H HN 0.380 nan 8.280 nan 0.000 0.492 399 L N 3.692 124.925 121.223 0.017 0.000 2.295 399 L HA 0.149 5.813 4.340 2.207 0.000 0.288 399 L C 0.832 177.672 176.870 -0.050 0.000 1.079 399 L CA -0.074 54.728 54.840 -0.062 0.000 0.830 399 L CB 0.471 42.360 42.059 -0.283 0.000 1.200 399 L HN 0.736 nan 8.230 nan 0.000 0.438 400 N N 2.510 121.217 118.700 0.012 0.000 2.244 400 N HA -0.114 5.950 4.740 2.207 0.000 0.183 400 N C 1.926 177.469 175.510 0.056 0.000 1.016 400 N CA 0.906 53.979 53.050 0.038 0.000 0.866 400 N CB 0.110 38.634 38.487 0.062 0.000 0.980 400 N HN 0.849 nan 8.380 nan 0.000 0.430 401 G N 2.132 110.973 108.800 0.068 0.000 2.453 401 G HA2 -0.161 5.123 3.960 2.207 0.000 0.215 401 G HA3 -0.161 5.123 3.960 2.207 0.000 0.215 401 G C -0.771 174.210 174.900 0.134 0.000 1.201 401 G CA 0.672 45.838 45.100 0.110 0.000 0.784 401 G HN 0.255 nan 8.290 nan 0.000 0.545 402 P HA -0.029 nan 4.420 nan 0.000 0.216 402 P C 2.066 179.454 177.300 0.148 0.000 1.150 402 P CA 0.681 63.775 63.100 -0.010 0.000 0.837 402 P CB -0.089 31.232 31.700 -0.632 0.000 0.786 403 L N -0.976 120.277 121.223 0.051 0.000 2.056 403 L HA -0.207 5.457 4.340 2.207 0.000 0.207 403 L C 2.587 179.537 176.870 0.134 0.000 1.078 403 L CA 1.574 56.456 54.840 0.070 0.000 0.749 403 L CB -0.859 41.207 42.059 0.012 0.000 0.901 403 L HN 0.025 nan 8.230 nan 0.000 0.433 404 Q N -1.323 118.569 119.800 0.153 0.000 2.119 404 Q HA -0.243 5.421 4.340 2.207 0.000 0.201 404 Q C 2.035 178.197 176.000 0.270 0.000 0.972 404 Q CA 1.489 57.393 55.803 0.169 0.000 0.847 404 Q CB -0.226 28.593 28.738 0.135 0.000 0.903 404 Q HN 0.534 nan 8.270 nan 0.000 0.433 405 W N 1.048 122.412 121.300 0.108 0.000 2.355 405 W HA -0.153 5.831 4.660 2.206 0.000 0.309 405 W C 1.633 178.229 176.519 0.128 0.000 1.206 405 W CA 0.808 58.237 57.345 0.141 0.000 1.284 405 W CB -0.513 29.084 29.460 0.228 0.000 1.145 405 W HN 0.109 nan 8.180 nan 0.000 0.502 406 L N 0.859 122.240 121.223 0.264 0.000 2.083 406 L HA -0.207 5.458 4.340 2.207 0.000 0.209 406 L C 2.133 179.031 176.870 0.045 0.000 1.083 406 L CA 2.554 57.426 54.840 0.052 0.000 0.752 406 L CB -1.677 40.419 42.059 0.062 0.000 0.899 406 L HN 0.029 nan 8.230 nan 0.000 0.433 407 D N -0.829 119.636 120.400 0.109 0.000 2.117 407 D HA -0.251 5.713 4.640 2.207 0.000 0.197 407 D C 2.297 178.663 176.300 0.110 0.000 0.987 407 D CA 1.313 55.375 54.000 0.104 0.000 0.829 407 D CB 0.056 40.925 40.800 0.116 0.000 0.961 407 D HN 0.221 nan 8.370 nan 0.000 0.460 408 K N -0.218 120.275 120.400 0.155 0.000 2.026 408 K HA -0.121 5.523 4.320 2.207 0.000 0.208 408 K C 1.948 178.623 176.600 0.125 0.000 1.048 408 K CA 1.304 57.689 56.287 0.163 0.000 0.929 408 K CB -0.078 32.568 32.500 0.243 0.000 0.713 408 K HN 0.052 nan 8.250 nan 0.000 0.439 409 V N 1.788 121.756 119.914 0.090 0.000 2.307 409 V HA -0.241 5.203 4.120 2.207 0.000 0.245 409 V C 2.346 178.423 176.094 -0.028 0.000 1.045 409 V CA 1.606 63.909 62.300 0.005 0.000 1.024 409 V CB -0.401 31.347 31.823 -0.126 0.000 0.651 409 V HN 0.326 nan 8.190 nan 0.000 0.449 410 L N -0.205 120.970 121.223 -0.079 0.000 2.079 410 L HA -0.195 5.469 4.340 2.207 0.000 0.210 410 L C 2.609 179.536 176.870 0.095 0.000 1.081 410 L CA 1.904 56.657 54.840 -0.144 0.000 0.752 410 L CB -0.990 40.909 42.059 -0.266 0.000 0.896 410 L HN 0.370 nan 8.230 nan 0.000 0.433 411 T N -1.197 113.419 114.554 0.103 0.000 2.777 411 T HA -0.221 5.454 4.350 2.207 0.000 0.266 411 T C 1.887 176.653 174.700 0.110 0.000 1.040 411 T CA 1.158 63.334 62.100 0.126 0.000 1.141 411 T CB -0.130 68.802 68.868 0.105 0.000 0.868 411 T HN 0.370 nan 8.240 nan 0.000 0.444 412 Q N 0.139 119.992 119.800 0.088 0.000 2.224 412 Q HA 0.093 5.757 4.340 2.207 0.000 0.203 412 Q C 1.873 177.921 176.000 0.081 0.000 0.970 412 Q CA 0.889 56.738 55.803 0.077 0.000 0.865 412 Q CB -0.219 28.559 28.738 0.067 0.000 0.922 412 Q HN 0.538 nan 8.270 nan 0.000 0.445 413 M N 0.242 119.902 119.600 0.100 0.000 2.682 413 M HA 0.062 5.866 4.480 2.207 0.000 0.235 413 M C 0.736 177.131 176.300 0.159 0.000 1.114 413 M CA -0.171 55.206 55.300 0.128 0.000 1.053 413 M CB 0.048 32.739 32.600 0.151 0.000 1.599 413 M HN 0.018 nan 8.290 nan 0.000 0.520 414 G N 1.038 109.920 108.800 0.136 0.000 2.225 414 G HA2 0.068 5.352 3.960 2.207 0.000 0.245 414 G HA3 0.068 5.352 3.960 2.207 0.000 0.245 414 G C -0.137 174.802 174.900 0.065 0.000 1.249 414 G CA -0.327 44.833 45.100 0.100 0.000 0.919 414 G HN 0.317 nan 8.290 nan 0.000 0.486 415 S N 3.811 119.535 115.700 0.040 0.000 2.525 415 S HA 0.127 5.921 4.470 2.207 0.000 0.285 415 S C -0.775 173.836 174.600 0.019 0.000 1.283 415 S CA -0.606 57.608 58.200 0.024 0.000 1.072 415 S CB 1.372 64.573 63.200 0.001 0.000 0.867 415 S HN 0.550 nan 8.310 nan 0.000 0.492 416 P HA -0.003 nan 4.420 nan 0.000 0.216 416 P C 0.189 177.495 177.300 0.010 0.000 1.153 416 P CA 0.531 63.641 63.100 0.017 0.000 0.848 416 P CB 0.071 31.782 31.700 0.018 0.000 0.787 417 S N 0.000 115.704 115.700 0.006 0.000 2.498 417 S HA 0.000 5.794 4.470 2.207 0.000 0.327 417 S CA 0.000 58.201 58.200 0.002 0.000 1.107 417 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 417 S HN 0.000 nan 8.310 nan 0.000 0.517