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 2f6i_1_E DATA FIRST_RESID 177 DATA SEQUENCE HMDIKDMKKD VKLFFFKKRI IYLTDEINKK TADELISQLL YLDNINHNDI DATA SEQUENCE KIYINSPGGS INEGLAILDI FNYIKSDIQT ISFGLVASMA SVILASGKKG DATA SEQUENCE KRKSLPNCRI MIHXXXXXXX XXXXXXXIQT KEILYLKKLL YHYLSSFTNQ DATA SEQUENCE TVETIEKDSD RDYYMNALEA KQYGIIDEVI ETKLPHPYF 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 177 H HA 0.000 nan 4.556 nan 0.000 0.296 177 H C 0.000 175.306 175.328 -0.036 0.000 0.993 177 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 177 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 178 M N 2.338 121.905 119.600 -0.055 0.000 2.055 178 M HA 0.453 4.933 4.480 0.001 0.000 0.347 178 M C 0.516 176.779 176.300 -0.062 0.000 1.123 178 M CA 0.606 55.851 55.300 -0.090 0.000 1.035 178 M CB 0.859 33.392 32.600 -0.111 0.000 1.484 178 M HN 0.959 nan 8.290 nan 0.000 0.428 179 D N 4.389 124.760 120.400 -0.048 0.000 2.427 179 D HA 0.339 4.979 4.640 0.001 0.000 0.224 179 D C 0.334 176.621 176.300 -0.021 0.000 1.157 179 D CA -0.098 53.890 54.000 -0.021 0.000 0.828 179 D CB 0.052 40.856 40.800 0.006 0.000 0.974 179 D HN 0.599 nan 8.370 nan 0.000 0.498 180 I N -0.021 120.517 120.570 -0.052 0.000 2.588 180 I HA 0.343 4.514 4.170 0.001 0.000 0.283 180 I C 2.218 178.317 176.117 -0.029 0.000 1.119 180 I CA -0.008 61.265 61.300 -0.045 0.000 1.419 180 I CB 1.791 39.737 38.000 -0.089 0.000 1.394 180 I HN 0.233 nan 8.210 nan 0.000 0.562 181 K N 5.476 125.868 120.400 -0.013 0.000 2.166 181 K HA 0.005 4.326 4.320 0.001 0.000 0.201 181 K C 0.361 176.953 176.600 -0.013 0.000 1.052 181 K CA 1.063 57.343 56.287 -0.010 0.000 0.969 181 K CB -0.200 32.299 32.500 -0.002 0.000 0.761 181 K HN 0.861 nan 8.250 nan 0.000 0.459 182 D N -2.148 118.245 120.400 -0.013 0.000 2.596 182 D HA 0.240 4.881 4.640 0.001 0.000 0.234 182 D C 0.004 176.294 176.300 -0.017 0.000 1.181 182 D CA -0.648 53.344 54.000 -0.014 0.000 0.856 182 D CB 1.373 42.168 40.800 -0.008 0.000 1.498 182 D HN 0.049 nan 8.370 nan 0.000 0.446 183 M N 0.667 120.256 119.600 -0.019 0.000 2.639 183 M HA 0.124 4.604 4.480 0.001 0.000 0.220 183 M C 0.903 177.195 176.300 -0.012 0.000 1.155 183 M CA 0.422 55.709 55.300 -0.020 0.000 1.003 183 M CB 0.072 32.658 32.600 -0.023 0.000 1.725 183 M HN 0.282 nan 8.290 nan 0.000 0.489 184 K N 0.221 120.617 120.400 -0.007 0.000 2.550 184 K HA 0.210 4.531 4.320 0.001 0.000 0.225 184 K C 2.410 179.013 176.600 0.005 0.000 1.361 184 K CA 0.473 56.756 56.287 -0.007 0.000 0.801 184 K CB -0.262 32.229 32.500 -0.014 0.000 1.698 184 K HN -0.003 nan 8.250 nan 0.000 0.411 185 K N 1.869 122.272 120.400 0.004 0.000 2.009 185 K HA -0.179 4.142 4.320 0.001 0.000 0.210 185 K C 1.666 178.289 176.600 0.038 0.000 1.049 185 K CA 2.487 58.780 56.287 0.011 0.000 0.929 185 K CB -1.079 31.422 32.500 0.001 0.000 0.714 185 K HN 0.154 nan 8.250 nan 0.000 0.440 186 D N 0.045 120.467 120.400 0.037 0.000 2.219 186 D HA -0.052 4.589 4.640 0.001 0.000 0.205 186 D C 1.842 178.200 176.300 0.096 0.000 0.970 186 D CA 1.098 55.134 54.000 0.060 0.000 0.851 186 D CB -0.009 40.810 40.800 0.031 0.000 0.943 186 D HN 0.223 nan 8.370 nan 0.000 0.488 187 V N 0.956 120.917 119.914 0.078 0.000 2.453 187 V HA -0.151 3.969 4.120 0.001 0.000 0.247 187 V C 2.288 178.556 176.094 0.291 0.000 1.048 187 V CA 1.202 63.572 62.300 0.117 0.000 1.049 187 V CB -0.184 31.690 31.823 0.085 0.000 0.672 187 V HN 0.107 nan 8.190 nan 0.000 0.457 188 K N -0.100 120.435 120.400 0.225 0.000 2.097 188 K HA -0.059 4.262 4.320 0.001 0.000 0.205 188 K C 2.049 178.861 176.600 0.353 0.000 1.050 188 K CA 1.016 57.474 56.287 0.285 0.000 0.938 188 K CB -0.631 31.939 32.500 0.118 0.000 0.718 188 K HN 0.343 nan 8.250 nan 0.000 0.442 189 L N 0.638 122.012 121.223 0.251 0.000 2.093 189 L HA -0.094 4.246 4.340 0.001 0.000 0.208 189 L C 2.194 179.250 176.870 0.310 0.000 1.085 189 L CA 1.295 56.293 54.840 0.263 0.000 0.755 189 L CB -0.551 41.606 42.059 0.164 0.000 0.904 189 L HN 0.094 nan 8.230 nan 0.000 0.435 190 F N -0.639 119.370 119.950 0.099 0.000 2.102 190 F HA -0.241 4.287 4.527 0.001 0.000 0.298 190 F C 1.935 177.741 175.800 0.010 0.000 1.105 190 F CA 1.683 59.671 58.000 -0.020 0.000 1.239 190 F CB -0.454 38.432 39.000 -0.189 0.000 0.991 190 F HN 0.064 nan 8.300 nan 0.000 0.474 191 F N -0.992 119.104 119.950 0.244 0.000 2.259 191 F HA -0.118 4.409 4.527 0.001 0.000 0.298 191 F C 2.224 178.116 175.800 0.153 0.000 1.088 191 F CA 1.084 59.188 58.000 0.174 0.000 1.358 191 F CB -0.615 38.666 39.000 0.468 0.000 1.040 191 F HN 0.089 nan 8.300 nan 0.000 0.505 192 F N 1.293 121.399 119.950 0.261 0.000 2.186 192 F HA -0.157 4.370 4.527 0.001 0.000 0.299 192 F C 2.078 177.938 175.800 0.100 0.000 1.090 192 F CA 1.525 59.633 58.000 0.180 0.000 1.307 192 F CB -0.265 38.830 39.000 0.158 0.000 1.019 192 F HN -0.252 nan 8.300 nan 0.000 0.489 193 K N 0.136 120.513 120.400 -0.037 0.000 2.439 193 K HA -0.080 4.241 4.320 0.001 0.000 0.197 193 K C 1.080 177.551 176.600 -0.215 0.000 1.041 193 K CA 0.755 56.947 56.287 -0.160 0.000 0.970 193 K CB -0.050 32.416 32.500 -0.058 0.000 0.773 193 K HN 0.287 nan 8.250 nan 0.000 0.479 194 K N 0.604 120.881 120.400 -0.205 0.000 2.437 194 K HA 0.156 4.477 4.320 0.001 0.000 0.205 194 K C -0.545 175.992 176.600 -0.104 0.000 1.026 194 K CA -0.084 56.100 56.287 -0.172 0.000 1.153 194 K CB 0.506 32.885 32.500 -0.202 0.000 0.863 194 K HN 0.072 nan 8.250 nan 0.000 0.502 195 R N 0.464 120.866 120.500 -0.163 0.000 3.531 195 R HA -0.166 4.174 4.340 0.001 0.000 0.280 195 R C -0.605 175.664 176.300 -0.052 0.000 1.130 195 R CA 0.649 56.655 56.100 -0.157 0.000 0.757 195 R CB -2.443 27.770 30.300 -0.145 0.000 1.218 195 R HN 0.232 nan 8.270 nan 0.000 0.454 196 I N 1.365 121.974 120.570 0.064 0.000 2.406 196 I HA 0.475 4.646 4.170 0.001 0.000 0.290 196 I C 0.405 176.662 176.117 0.234 0.000 0.999 196 I CA -0.844 60.517 61.300 0.101 0.000 1.124 196 I CB 1.620 39.743 38.000 0.205 0.000 1.289 196 I HN 0.027 nan 8.210 nan 0.000 0.441 197 I N 5.610 126.250 120.570 0.116 0.000 2.569 197 I HA 0.352 4.522 4.170 0.001 0.000 0.296 197 I C -1.270 174.906 176.117 0.099 0.000 1.028 197 I CA -0.830 60.613 61.300 0.238 0.000 1.082 197 I CB 2.138 40.277 38.000 0.231 0.000 1.264 197 I HN 0.351 nan 8.210 nan 0.000 0.429 198 Y N 5.484 125.891 120.300 0.178 0.000 2.342 198 Y HA 0.372 4.922 4.550 0.001 0.000 0.338 198 Y C -0.137 175.816 175.900 0.087 0.000 0.965 198 Y CA -0.675 57.511 58.100 0.144 0.000 1.159 198 Y CB 1.417 39.951 38.460 0.124 0.000 1.157 198 Y HN 0.312 nan 8.280 nan 0.000 0.486 199 L N 4.887 126.196 121.223 0.143 0.000 2.701 199 L HA 0.327 4.667 4.340 0.001 0.000 0.237 199 L C 0.726 177.631 176.870 0.058 0.000 1.204 199 L CA 0.042 54.936 54.840 0.090 0.000 1.109 199 L CB -0.303 41.789 42.059 0.056 0.000 1.409 199 L HN 0.681 nan 8.230 nan 0.000 0.428 200 T N -2.623 111.996 114.554 0.109 0.000 3.214 200 T HA 0.318 4.668 4.350 0.001 0.000 0.264 200 T C 0.308 175.059 174.700 0.086 0.000 1.012 200 T CA -0.450 61.712 62.100 0.103 0.000 0.901 200 T CB -0.085 68.901 68.868 0.197 0.000 1.070 200 T HN 0.342 nan 8.240 nan 0.000 0.561 201 D N 0.878 121.316 120.400 0.063 0.000 2.654 201 D HA 0.316 4.957 4.640 0.001 0.000 0.255 201 D C -0.618 175.702 176.300 0.033 0.000 1.101 201 D CA -0.648 53.381 54.000 0.048 0.000 1.116 201 D CB 2.298 43.123 40.800 0.042 0.000 1.348 201 D HN 0.352 nan 8.370 nan 0.000 0.609 202 E N 0.369 120.585 120.200 0.025 0.000 2.373 202 E HA 0.213 4.564 4.350 0.001 0.000 0.263 202 E C -0.350 176.256 176.600 0.010 0.000 1.073 202 E CA -0.304 56.105 56.400 0.016 0.000 0.894 202 E CB 0.681 30.390 29.700 0.014 0.000 1.008 202 E HN 0.294 nan 8.360 nan 0.000 0.420 203 I N 5.258 125.829 120.570 0.003 0.000 2.301 203 I HA 0.192 4.362 4.170 0.001 0.000 0.292 203 I C 0.245 176.359 176.117 -0.005 0.000 1.046 203 I CA -0.104 61.193 61.300 -0.005 0.000 1.282 203 I CB -0.030 37.960 38.000 -0.017 0.000 1.409 203 I HN 0.520 nan 8.210 nan 0.000 0.484 204 N N 3.997 122.695 118.700 -0.003 0.000 3.204 204 N HA 0.313 5.053 4.740 0.001 0.000 0.285 204 N C 0.332 175.839 175.510 -0.003 0.000 1.536 204 N CA -0.881 52.167 53.050 -0.003 0.000 0.832 204 N CB 1.317 39.804 38.487 0.000 0.000 1.645 204 N HN 0.069 nan 8.380 nan 0.000 0.586 205 K N 0.901 121.299 120.400 -0.003 0.000 2.032 205 K HA -0.219 4.102 4.320 0.001 0.000 0.218 205 K C 1.934 178.533 176.600 -0.001 0.000 1.054 205 K CA 2.122 58.408 56.287 -0.003 0.000 0.941 205 K CB -0.336 32.163 32.500 -0.003 0.000 0.720 205 K HN 0.575 nan 8.250 nan 0.000 0.449 206 K N -0.928 119.471 120.400 -0.000 0.000 2.026 206 K HA -0.121 4.200 4.320 0.001 0.000 0.208 206 K C 1.960 178.562 176.600 0.003 0.000 1.048 206 K CA 1.944 58.232 56.287 0.000 0.000 0.929 206 K CB -0.292 32.208 32.500 -0.000 0.000 0.713 206 K HN 0.168 nan 8.250 nan 0.000 0.439 207 T N 0.638 115.195 114.554 0.005 0.000 2.708 207 T HA -0.113 4.238 4.350 0.001 0.000 0.266 207 T C 1.807 176.515 174.700 0.013 0.000 1.037 207 T CA 1.352 63.458 62.100 0.011 0.000 1.146 207 T CB -0.284 68.591 68.868 0.012 0.000 0.865 207 T HN 0.441 nan 8.240 nan 0.000 0.435 208 A N 1.473 124.296 122.820 0.005 0.000 1.877 208 A HA -0.137 4.183 4.320 0.001 0.000 0.216 208 A C 2.052 179.644 177.584 0.015 0.000 1.186 208 A CA 2.177 54.215 52.037 0.003 0.000 0.620 208 A CB -0.945 18.047 19.000 -0.013 0.000 0.822 208 A HN 0.590 nan 8.150 nan 0.000 0.443 209 D N -0.619 119.787 120.400 0.011 0.000 2.123 209 D HA -0.198 4.443 4.640 0.001 0.000 0.196 209 D C 1.835 178.149 176.300 0.023 0.000 0.992 209 D CA 1.865 55.874 54.000 0.015 0.000 0.833 209 D CB -0.131 40.673 40.800 0.008 0.000 0.954 209 D HN 0.638 nan 8.370 nan 0.000 0.455 210 E N -0.764 119.446 120.200 0.016 0.000 2.028 210 E HA -0.127 4.223 4.350 0.001 0.000 0.191 210 E C 2.058 178.681 176.600 0.038 0.000 0.988 210 E CA 0.655 57.061 56.400 0.009 0.000 0.799 210 E CB -0.175 29.521 29.700 -0.007 0.000 0.755 210 E HN 0.254 nan 8.360 nan 0.000 0.447 211 L N 1.288 122.545 121.223 0.057 0.000 2.012 211 L HA -0.188 4.153 4.340 0.001 0.000 0.210 211 L C 2.038 178.989 176.870 0.136 0.000 1.073 211 L CA 1.610 56.513 54.840 0.104 0.000 0.748 211 L CB -0.326 41.794 42.059 0.102 0.000 0.891 211 L HN 0.158 nan 8.230 nan 0.000 0.431 212 I N -1.168 119.465 120.570 0.105 0.000 2.286 212 I HA -0.311 3.860 4.170 0.001 0.000 0.248 212 I C 2.354 178.554 176.117 0.138 0.000 1.115 212 I CA 1.345 62.717 61.300 0.119 0.000 1.392 212 I CB -0.403 37.640 38.000 0.072 0.000 1.065 212 I HN 0.251 nan 8.210 nan 0.000 0.418 213 S N 0.205 115.972 115.700 0.112 0.000 2.356 213 S HA -0.245 4.226 4.470 0.001 0.000 0.223 213 S C 1.941 176.661 174.600 0.200 0.000 1.032 213 S CA 1.334 59.608 58.200 0.124 0.000 1.005 213 S CB -0.305 62.933 63.200 0.064 0.000 0.867 213 S HN 0.468 nan 8.310 nan 0.000 0.449 214 Q N 0.624 120.543 119.800 0.199 0.000 2.084 214 Q HA -0.018 4.322 4.340 0.001 0.000 0.202 214 Q C 2.220 178.473 176.000 0.422 0.000 0.978 214 Q CA 1.111 57.130 55.803 0.360 0.000 0.844 214 Q CB -0.362 28.557 28.738 0.301 0.000 0.898 214 Q HN 0.459 nan 8.270 nan 0.000 0.426 215 L N 0.132 121.528 121.223 0.288 0.000 1.994 215 L HA -0.217 4.123 4.340 0.001 0.000 0.208 215 L C 2.318 179.309 176.870 0.202 0.000 1.071 215 L CA 1.075 56.048 54.840 0.221 0.000 0.745 215 L CB -0.517 41.668 42.059 0.211 0.000 0.892 215 L HN 0.276 nan 8.230 nan 0.000 0.431 216 L N -1.386 119.968 121.223 0.218 0.000 2.079 216 L HA -0.292 4.049 4.340 0.001 0.000 0.210 216 L C 2.617 179.600 176.870 0.188 0.000 1.081 216 L CA 1.494 56.453 54.840 0.198 0.000 0.752 216 L CB -0.667 41.515 42.059 0.205 0.000 0.896 216 L HN 0.269 nan 8.230 nan 0.000 0.433 217 Y N 0.569 120.949 120.300 0.135 0.000 2.133 217 Y HA -0.223 4.328 4.550 0.001 0.000 0.287 217 Y C 2.407 178.351 175.900 0.072 0.000 1.134 217 Y CA 1.487 59.663 58.100 0.127 0.000 1.133 217 Y CB -0.188 38.398 38.460 0.211 0.000 0.987 217 Y HN -0.058 nan 8.280 nan 0.000 0.502 218 L N 0.205 121.480 121.223 0.087 0.000 2.042 218 L HA -0.258 4.083 4.340 0.001 0.000 0.210 218 L C 2.087 178.868 176.870 -0.149 0.000 1.076 218 L CA 1.953 56.716 54.840 -0.128 0.000 0.749 218 L CB -0.672 41.356 42.059 -0.052 0.000 0.893 218 L HN 0.269 nan 8.230 nan 0.000 0.432 219 D N -0.330 120.049 120.400 -0.036 0.000 2.310 219 D HA -0.196 4.444 4.640 0.001 0.000 0.212 219 D C 1.946 178.234 176.300 -0.019 0.000 0.965 219 D CA 0.618 54.635 54.000 0.029 0.000 0.879 219 D CB -0.017 40.822 40.800 0.066 0.000 0.921 219 D HN 0.157 nan 8.370 nan 0.000 0.510 220 N N -0.077 118.551 118.700 -0.120 0.000 2.416 220 N HA -0.068 4.673 4.740 0.001 0.000 0.177 220 N C 1.473 176.830 175.510 -0.255 0.000 1.036 220 N CA 0.285 53.242 53.050 -0.154 0.000 0.901 220 N CB 0.191 38.596 38.487 -0.137 0.000 0.976 220 N HN 0.173 nan 8.380 nan 0.000 0.444 221 I N 1.263 121.630 120.570 -0.338 0.000 2.162 221 I HA -0.075 4.096 4.170 0.001 0.000 0.238 221 I C 1.120 177.063 176.117 -0.290 0.000 1.076 221 I CA 1.152 62.260 61.300 -0.321 0.000 1.353 221 I CB -0.982 36.808 38.000 -0.350 0.000 1.063 221 I HN 0.331 nan 8.210 nan 0.000 0.408 222 N N -1.014 117.501 118.700 -0.309 0.000 3.364 222 N HA 0.159 4.899 4.740 0.001 0.000 0.294 222 N C -0.544 174.757 175.510 -0.347 0.000 1.562 222 N CA -0.573 52.252 53.050 -0.375 0.000 0.862 222 N CB 1.333 39.682 38.487 -0.228 0.000 1.691 222 N HN 0.080 nan 8.380 nan 0.000 0.572 223 H N -1.110 117.899 119.070 -0.102 0.000 2.475 223 H HA 0.326 4.882 4.556 0.001 0.000 0.276 223 H C -0.539 174.731 175.328 -0.098 0.000 1.126 223 H CA -0.786 55.202 56.048 -0.100 0.000 1.023 223 H CB 0.088 29.796 29.762 -0.090 0.000 1.669 223 H HN 0.347 nan 8.280 nan 0.000 0.573 224 N N 1.022 119.713 118.700 -0.014 0.000 2.288 224 N HA -0.031 4.709 4.740 0.001 0.000 0.237 224 N C -0.003 175.471 175.510 -0.060 0.000 1.311 224 N CA 0.077 53.101 53.050 -0.043 0.000 0.909 224 N CB 0.429 38.875 38.487 -0.068 0.000 1.167 224 N HN 0.227 nan 8.380 nan 0.000 0.476 225 D N 0.011 120.366 120.400 -0.075 0.000 2.382 225 D HA 0.236 4.877 4.640 0.001 0.000 0.240 225 D C -0.056 176.174 176.300 -0.116 0.000 1.146 225 D CA 0.354 54.294 54.000 -0.100 0.000 0.897 225 D CB 0.501 41.241 40.800 -0.100 0.000 1.197 225 D HN 0.254 nan 8.370 nan 0.000 0.432 226 I N 1.572 122.054 120.570 -0.147 0.000 2.389 226 I HA 0.205 4.376 4.170 0.001 0.000 0.288 226 I C 0.223 176.225 176.117 -0.192 0.000 0.999 226 I CA -0.800 60.409 61.300 -0.152 0.000 1.129 226 I CB 1.522 39.432 38.000 -0.150 0.000 1.288 226 I HN 0.011 nan 8.210 nan 0.000 0.444 227 K N 7.460 127.745 120.400 -0.191 0.000 2.183 227 K HA 0.642 4.963 4.320 0.001 0.000 0.274 227 K C -1.162 175.248 176.600 -0.317 0.000 1.009 227 K CA -0.464 55.652 56.287 -0.286 0.000 0.888 227 K CB 1.145 33.445 32.500 -0.333 0.000 1.078 227 K HN 0.568 nan 8.250 nan 0.000 0.459 228 I N 5.259 125.618 120.570 -0.353 0.000 2.439 228 I HA 0.191 4.361 4.170 0.001 0.000 0.283 228 I C -0.986 174.918 176.117 -0.355 0.000 1.023 228 I CA -0.934 60.206 61.300 -0.267 0.000 1.100 228 I CB 1.053 38.997 38.000 -0.094 0.000 1.238 228 I HN 0.574 nan 8.210 nan 0.000 0.445 229 Y N 6.471 126.568 120.300 -0.339 0.000 2.335 229 Y HA 0.444 4.995 4.550 0.001 0.000 0.331 229 Y C 0.328 175.983 175.900 -0.407 0.000 1.094 229 Y CA -0.165 57.675 58.100 -0.433 0.000 1.253 229 Y CB 0.913 39.024 38.460 -0.581 0.000 1.203 229 Y HN 0.349 nan 8.280 nan 0.000 0.508 230 I N 3.719 124.103 120.570 -0.311 0.000 2.436 230 I HA 0.267 4.437 4.170 0.001 0.000 0.289 230 I C -0.686 175.208 176.117 -0.372 0.000 1.010 230 I CA -0.729 60.420 61.300 -0.252 0.000 1.098 230 I CB 1.689 39.617 38.000 -0.119 0.000 1.266 230 I HN 0.573 nan 8.210 nan 0.000 0.434 231 N N 4.293 122.848 118.700 -0.242 0.000 2.685 231 N HA 0.292 5.032 4.740 0.001 0.000 0.252 231 N C -1.671 173.847 175.510 0.014 0.000 1.261 231 N CA -0.134 52.864 53.050 -0.088 0.000 0.768 231 N CB 1.376 39.892 38.487 0.049 0.000 1.304 231 N HN 0.606 nan 8.380 nan 0.000 0.536 232 S N 2.428 118.134 115.700 0.011 0.000 2.536 232 S HA 0.603 5.073 4.470 0.001 0.000 0.271 232 S C -2.456 172.156 174.600 0.019 0.000 1.134 232 S CA -1.090 57.123 58.200 0.021 0.000 0.897 232 S CB 1.754 64.958 63.200 0.007 0.000 1.094 232 S HN 0.286 nan 8.310 nan 0.000 0.473 233 P HA 0.282 nan 4.420 nan 0.000 0.249 233 P C 0.981 178.281 177.300 -0.001 0.000 1.229 233 P CA 1.081 64.189 63.100 0.014 0.000 0.788 233 P CB -0.200 31.514 31.700 0.022 0.000 1.072 234 G N -0.772 108.028 108.800 -0.000 0.000 2.464 234 G HA2 0.222 4.182 3.960 0.001 0.000 0.216 234 G HA3 0.222 4.182 3.960 0.001 0.000 0.216 234 G C -0.015 174.883 174.900 -0.004 0.000 1.186 234 G CA -0.100 44.997 45.100 -0.005 0.000 1.010 234 G HN 0.638 nan 8.290 nan 0.000 0.585 235 G N -1.617 107.180 108.800 -0.005 0.000 2.366 235 G HA2 0.496 4.457 3.960 0.001 0.000 0.190 235 G HA3 0.496 4.457 3.960 0.001 0.000 0.190 235 G C 0.335 175.233 174.900 -0.004 0.000 1.299 235 G CA 1.019 46.117 45.100 -0.003 0.000 1.056 235 G HN 2.312 nan 8.290 nan 0.000 0.468 236 S N 0.041 115.738 115.700 -0.005 0.000 2.546 236 S HA 0.228 4.698 4.470 0.001 0.000 0.290 236 S C 1.799 176.395 174.600 -0.008 0.000 1.290 236 S CA 0.258 58.455 58.200 -0.005 0.000 1.069 236 S CB -0.101 63.096 63.200 -0.006 0.000 0.846 236 S HN 0.512 nan 8.310 nan 0.000 0.495 237 I N 4.599 125.167 120.570 -0.002 0.000 2.406 237 I HA -0.116 4.054 4.170 0.001 0.000 0.249 237 I C 2.215 178.333 176.117 0.002 0.000 1.122 237 I CA 0.490 61.789 61.300 -0.002 0.000 1.431 237 I CB -0.326 37.674 38.000 -0.000 0.000 1.087 237 I HN 0.646 nan 8.210 nan 0.000 0.424 238 N N 0.838 119.541 118.700 0.005 0.000 2.084 238 N HA -0.164 4.577 4.740 0.001 0.000 0.190 238 N C 1.684 177.188 175.510 -0.010 0.000 1.030 238 N CA 1.236 54.290 53.050 0.006 0.000 0.849 238 N CB -0.137 38.353 38.487 0.005 0.000 1.012 238 N HN 0.316 nan 8.380 nan 0.000 0.423 239 E N 0.249 120.439 120.200 -0.017 0.000 2.204 239 E HA -0.036 4.314 4.350 0.001 0.000 0.194 239 E C 1.915 178.485 176.600 -0.051 0.000 0.989 239 E CA 0.434 56.817 56.400 -0.028 0.000 0.824 239 E CB -0.432 29.255 29.700 -0.022 0.000 0.756 239 E HN 0.405 nan 8.360 nan 0.000 0.477 240 G N 0.985 109.755 108.800 -0.050 0.000 2.403 240 G HA2 -0.157 3.803 3.960 0.001 0.000 0.216 240 G HA3 -0.157 3.803 3.960 0.001 0.000 0.216 240 G C 1.686 176.522 174.900 -0.106 0.000 1.154 240 G CA 0.148 45.200 45.100 -0.081 0.000 0.784 240 G HN 0.175 nan 8.290 nan 0.000 0.538 241 L N 0.574 121.760 121.223 -0.062 0.000 2.217 241 L HA 0.069 4.409 4.340 0.001 0.000 0.211 241 L C 3.309 180.130 176.870 -0.081 0.000 1.107 241 L CA 0.682 55.483 54.840 -0.065 0.000 0.783 241 L CB -0.282 41.781 42.059 0.007 0.000 0.919 241 L HN 0.294 nan 8.230 nan 0.000 0.442 242 A N 0.569 123.349 122.820 -0.066 0.000 1.898 242 A HA -0.153 4.168 4.320 0.001 0.000 0.216 242 A C 2.198 179.732 177.584 -0.084 0.000 1.181 242 A CA 1.351 53.351 52.037 -0.062 0.000 0.620 242 A CB -0.522 18.452 19.000 -0.044 0.000 0.819 242 A HN 0.338 nan 8.150 nan 0.000 0.442 243 I N -0.972 119.517 120.570 -0.135 0.000 2.315 243 I HA -0.200 3.971 4.170 0.001 0.000 0.248 243 I C 2.376 178.286 176.117 -0.346 0.000 1.117 243 I CA 0.827 61.993 61.300 -0.223 0.000 1.404 243 I CB -0.272 37.532 38.000 -0.327 0.000 1.071 243 I HN 0.310 nan 8.210 nan 0.000 0.419 244 L N 0.867 121.896 121.223 -0.323 0.000 2.042 244 L HA -0.261 4.080 4.340 0.001 0.000 0.210 244 L C 2.050 178.876 176.870 -0.074 0.000 1.076 244 L CA 1.998 56.679 54.840 -0.266 0.000 0.749 244 L CB -0.801 41.117 42.059 -0.235 0.000 0.893 244 L HN 0.228 nan 8.230 nan 0.000 0.432 245 D N -0.533 119.832 120.400 -0.058 0.000 2.097 245 D HA -0.153 4.487 4.640 0.001 0.000 0.197 245 D C 2.256 178.616 176.300 0.101 0.000 0.984 245 D CA 1.286 55.290 54.000 0.007 0.000 0.826 245 D CB 0.032 40.809 40.800 -0.038 0.000 0.973 245 D HN 0.277 nan 8.370 nan 0.000 0.460 246 I N 0.744 121.374 120.570 0.101 0.000 2.361 246 I HA -0.214 3.957 4.170 0.001 0.000 0.251 246 I C 2.262 178.586 176.117 0.343 0.000 1.133 246 I CA 0.704 62.135 61.300 0.219 0.000 1.413 246 I CB -0.980 37.127 38.000 0.178 0.000 1.073 246 I HN -0.093 nan 8.210 nan 0.000 0.424 247 F N 1.817 121.793 119.950 0.043 0.000 2.102 247 F HA -0.173 4.355 4.527 0.001 0.000 0.298 247 F C 2.260 178.068 175.800 0.013 0.000 1.105 247 F CA 1.308 59.313 58.000 0.009 0.000 1.239 247 F CB -0.800 38.179 39.000 -0.036 0.000 0.991 247 F HN 0.229 nan 8.300 nan 0.000 0.474 248 N N -1.920 116.921 118.700 0.237 0.000 2.336 248 N HA -0.095 4.645 4.740 0.001 0.000 0.189 248 N C 1.416 177.020 175.510 0.156 0.000 1.113 248 N CA 0.194 53.328 53.050 0.140 0.000 0.858 248 N CB -0.025 38.536 38.487 0.123 0.000 0.970 248 N HN 0.388 nan 8.380 nan 0.000 0.471 249 Y N 1.670 121.996 120.300 0.043 0.000 2.479 249 Y HA 0.217 4.767 4.550 0.001 0.000 0.283 249 Y C 1.108 177.008 175.900 -0.001 0.000 1.109 249 Y CA -0.245 57.869 58.100 0.023 0.000 1.239 249 Y CB 0.341 38.824 38.460 0.038 0.000 1.108 249 Y HN -0.138 nan 8.280 nan 0.000 0.548 250 I N -0.651 119.924 120.570 0.009 0.000 2.945 250 I HA 0.187 4.357 4.170 0.001 0.000 0.292 250 I C 0.670 176.674 176.117 -0.190 0.000 1.093 250 I CA -0.484 60.744 61.300 -0.120 0.000 1.336 250 I CB 1.217 39.210 38.000 -0.011 0.000 1.435 250 I HN -0.035 nan 8.210 nan 0.000 0.593 251 K N 1.566 121.792 120.400 -0.290 0.000 2.356 251 K HA 0.167 4.488 4.320 0.001 0.000 0.195 251 K C 0.412 176.837 176.600 -0.290 0.000 1.037 251 K CA 0.142 56.187 56.287 -0.403 0.000 1.014 251 K CB 0.209 32.199 32.500 -0.851 0.000 0.815 251 K HN 0.626 nan 8.250 nan 0.000 0.507 252 S N 1.486 117.084 115.700 -0.169 0.000 2.580 252 S HA 0.088 4.558 4.470 0.001 0.000 0.274 252 S C -0.254 174.262 174.600 -0.139 0.000 1.329 252 S CA -0.567 57.573 58.200 -0.099 0.000 1.036 252 S CB 0.881 64.051 63.200 -0.050 0.000 0.919 252 S HN 0.067 nan 8.310 nan 0.000 0.515 253 D N 1.088 121.409 120.400 -0.132 0.000 2.339 253 D HA 0.377 5.017 4.640 0.001 0.000 0.245 253 D C -0.363 175.809 176.300 -0.213 0.000 1.115 253 D CA 0.130 54.035 54.000 -0.158 0.000 0.917 253 D CB 0.517 41.243 40.800 -0.124 0.000 1.192 253 D HN 0.295 nan 8.370 nan 0.000 0.428 254 I N 2.203 122.605 120.570 -0.281 0.000 2.420 254 I HA 0.119 4.290 4.170 0.001 0.000 0.282 254 I C -0.376 175.560 176.117 -0.300 0.000 1.019 254 I CA -0.686 60.387 61.300 -0.377 0.000 1.130 254 I CB 1.222 38.783 38.000 -0.732 0.000 1.262 254 I HN 0.203 nan 8.210 nan 0.000 0.454 255 Q N 4.675 124.328 119.800 -0.245 0.000 2.331 255 Q HA 0.404 4.745 4.340 0.001 0.000 0.257 255 Q C -0.311 175.555 176.000 -0.223 0.000 0.957 255 Q CA -0.779 54.902 55.803 -0.203 0.000 0.923 255 Q CB 0.957 29.591 28.738 -0.174 0.000 1.212 255 Q HN 0.619 nan 8.270 nan 0.000 0.443 256 T N 1.055 115.505 114.554 -0.174 0.000 2.845 256 T HA 0.638 4.988 4.350 0.001 0.000 0.288 256 T C 0.023 174.633 174.700 -0.150 0.000 0.980 256 T CA -0.652 61.358 62.100 -0.149 0.000 1.071 256 T CB 0.488 69.319 68.868 -0.063 0.000 0.941 256 T HN 0.590 nan 8.240 nan 0.000 0.487 257 I N 3.157 123.610 120.570 -0.194 0.000 2.468 257 I HA 0.326 4.497 4.170 0.001 0.000 0.285 257 I C 0.304 176.367 176.117 -0.089 0.000 1.039 257 I CA -0.869 60.352 61.300 -0.131 0.000 1.074 257 I CB 2.067 39.941 38.000 -0.211 0.000 1.228 257 I HN 0.880 nan 8.210 nan 0.000 0.436 258 S N 6.673 122.355 115.700 -0.030 0.000 2.654 258 S HA 0.883 5.353 4.470 0.001 0.000 0.283 258 S C -0.608 174.047 174.600 0.091 0.000 1.180 258 S CA -0.485 57.679 58.200 -0.058 0.000 1.021 258 S CB 1.740 64.934 63.200 -0.010 0.000 1.018 258 S HN 0.606 nan 8.310 nan 0.000 0.532 259 F N -2.219 117.789 119.950 0.097 0.000 2.741 259 F HA 0.705 5.232 4.527 0.001 0.000 0.311 259 F C 0.600 176.443 175.800 0.072 0.000 1.149 259 F CA -0.601 57.450 58.000 0.085 0.000 0.930 259 F CB 0.603 39.651 39.000 0.079 0.000 1.312 259 F HN 1.153 nan 8.300 nan 0.000 0.450 260 G N 1.473 110.551 108.800 0.463 0.000 2.687 260 G HA2 -0.210 3.751 3.960 0.001 0.000 0.303 260 G HA3 -0.210 3.751 3.960 0.001 0.000 0.303 260 G C -1.383 173.645 174.900 0.213 0.000 1.209 260 G CA 0.561 45.846 45.100 0.308 0.000 0.968 260 G HN 1.541 nan 8.290 nan 0.000 0.549 261 L N -0.082 121.254 121.223 0.188 0.000 2.436 261 L HA 0.811 5.152 4.340 0.001 0.000 0.268 261 L C -0.697 176.225 176.870 0.087 0.000 0.974 261 L CA -0.869 54.055 54.840 0.140 0.000 0.826 261 L CB 2.364 44.510 42.059 0.144 0.000 1.291 261 L HN 0.879 nan 8.230 nan 0.000 0.406 262 V N 4.334 124.279 119.914 0.052 0.000 2.525 262 V HA 0.970 5.091 4.120 0.001 0.000 0.299 262 V C -0.229 175.848 176.094 -0.028 0.000 1.034 262 V CA 0.008 62.314 62.300 0.009 0.000 0.863 262 V CB 1.203 33.026 31.823 -0.001 0.000 0.999 262 V HN 1.063 nan 8.190 nan 0.000 0.423 263 A N 3.096 125.897 122.820 -0.032 0.000 2.527 263 A HA 0.929 5.249 4.320 0.001 0.000 0.293 263 A C 0.329 177.894 177.584 -0.031 0.000 1.117 263 A CA 0.278 52.276 52.037 -0.065 0.000 0.723 263 A CB 1.803 20.750 19.000 -0.088 0.000 1.313 263 A HN 1.431 nan 8.150 nan 0.000 0.411 264 S N -0.828 114.860 115.700 -0.020 0.000 3.908 264 S HA -0.353 4.117 4.470 0.001 0.000 0.571 264 S C 1.623 176.238 174.600 0.025 0.000 2.185 264 S CA 2.670 60.883 58.200 0.022 0.000 4.153 264 S CB -1.136 62.076 63.200 0.019 0.000 0.611 264 S HN 2.021 nan 8.310 nan 0.000 0.771 265 M N 1.712 121.323 119.600 0.018 0.000 2.252 265 M HA -0.095 4.385 4.480 0.001 0.000 0.257 265 M C 1.944 178.241 176.300 -0.003 0.000 1.077 265 M CA 2.856 58.161 55.300 0.009 0.000 1.066 265 M CB -1.037 31.559 32.600 -0.007 0.000 1.380 265 M HN 0.657 nan 8.290 nan 0.000 0.412 266 A N -2.040 120.776 122.820 -0.007 0.000 1.968 266 A HA -0.046 4.275 4.320 0.001 0.000 0.217 266 A C 2.215 179.798 177.584 -0.003 0.000 1.169 266 A CA 1.742 53.771 52.037 -0.014 0.000 0.638 266 A CB -0.737 18.255 19.000 -0.013 0.000 0.812 266 A HN 0.532 nan 8.150 nan 0.000 0.446 267 S N -0.344 115.361 115.700 0.009 0.000 2.387 267 S HA -0.094 4.376 4.470 0.001 0.000 0.226 267 S C 1.853 176.492 174.600 0.066 0.000 1.026 267 S CA 1.300 59.513 58.200 0.021 0.000 0.972 267 S CB -0.291 62.913 63.200 0.006 0.000 0.814 267 S HN 0.341 nan 8.310 nan 0.000 0.477 268 V N 2.176 122.143 119.914 0.089 0.000 2.358 268 V HA -0.137 3.983 4.120 0.001 0.000 0.246 268 V C 2.031 178.198 176.094 0.120 0.000 1.047 268 V CA 1.405 63.806 62.300 0.169 0.000 1.035 268 V CB -0.627 31.294 31.823 0.163 0.000 0.658 268 V HN 0.461 nan 8.190 nan 0.000 0.452 269 I N -0.498 120.081 120.570 0.015 0.000 2.226 269 I HA -0.239 3.931 4.170 0.001 0.000 0.245 269 I C 2.413 178.544 176.117 0.023 0.000 1.100 269 I CA 1.299 62.561 61.300 -0.063 0.000 1.374 269 I CB -0.346 37.571 38.000 -0.138 0.000 1.057 269 I HN 0.325 nan 8.210 nan 0.000 0.413 270 L N 1.458 122.694 121.223 0.022 0.000 1.989 270 L HA -0.165 4.175 4.340 0.001 0.000 0.211 270 L C 2.497 179.364 176.870 -0.005 0.000 1.071 270 L CA 2.310 57.158 54.840 0.015 0.000 0.749 270 L CB -0.774 41.289 42.059 0.008 0.000 0.890 270 L HN 0.173 nan 8.230 nan 0.000 0.431 271 A N -1.229 121.600 122.820 0.016 0.000 2.119 271 A HA -0.106 4.214 4.320 0.001 0.000 0.217 271 A C 2.318 179.725 177.584 -0.295 0.000 1.153 271 A CA 1.310 53.346 52.037 -0.002 0.000 0.692 271 A CB -0.921 18.187 19.000 0.181 0.000 0.799 271 A HN 0.667 nan 8.150 nan 0.000 0.458 272 S N -0.323 115.132 115.700 -0.409 0.000 2.561 272 S HA 0.261 4.731 4.470 0.001 0.000 0.225 272 S C 1.168 175.520 174.600 -0.414 0.000 0.977 272 S CA 0.287 57.934 58.200 -0.922 0.000 0.926 272 S CB -0.781 62.160 63.200 -0.431 0.000 0.769 272 S HN 0.662 nan 8.310 nan 0.000 0.533 273 G N 1.320 110.002 108.800 -0.196 0.000 2.664 273 G HA2 0.291 4.251 3.960 0.001 0.000 0.242 273 G HA3 0.291 4.251 3.960 0.001 0.000 0.242 273 G C -0.305 174.486 174.900 -0.183 0.000 1.225 273 G CA -0.710 44.301 45.100 -0.149 0.000 0.849 273 G HN 0.394 nan 8.290 nan 0.000 0.581 274 K N 0.451 120.749 120.400 -0.170 0.000 2.466 274 K HA 0.385 4.705 4.320 0.001 0.000 0.278 274 K C 1.009 177.547 176.600 -0.103 0.000 1.048 274 K CA 0.625 56.832 56.287 -0.134 0.000 1.088 274 K CB -0.511 31.910 32.500 -0.131 0.000 0.884 274 K HN 0.665 nan 8.250 nan 0.000 0.478 275 K N 2.964 123.315 120.400 -0.081 0.000 2.504 275 K HA 0.268 4.588 4.320 0.001 0.000 0.278 275 K C 1.337 177.911 176.600 -0.044 0.000 1.025 275 K CA 0.546 56.803 56.287 -0.051 0.000 1.093 275 K CB -0.919 31.567 32.500 -0.023 0.000 0.873 275 K HN 1.134 nan 8.250 nan 0.000 0.483 276 G N 1.395 110.173 108.800 -0.037 0.000 2.234 276 G HA2 -0.244 3.716 3.960 0.001 0.000 0.235 276 G HA3 -0.244 3.716 3.960 0.001 0.000 0.235 276 G C 0.913 175.788 174.900 -0.042 0.000 0.997 276 G CA 0.623 45.703 45.100 -0.033 0.000 0.623 276 G HN 0.701 nan 8.290 nan 0.000 0.514 277 K N 0.209 120.574 120.400 -0.059 0.000 2.455 277 K HA 0.261 4.582 4.320 0.001 0.000 0.206 277 K C 0.636 177.188 176.600 -0.080 0.000 1.027 277 K CA -0.370 55.874 56.287 -0.072 0.000 1.113 277 K CB 0.624 33.069 32.500 -0.092 0.000 0.850 277 K HN 0.256 nan 8.250 nan 0.000 0.503 278 R N 1.665 122.127 120.500 -0.064 0.000 2.202 278 R HA 0.272 4.613 4.340 0.001 0.000 0.334 278 R C -0.305 175.975 176.300 -0.033 0.000 1.036 278 R CA -0.049 56.016 56.100 -0.057 0.000 0.878 278 R CB 0.884 31.155 30.300 -0.047 0.000 1.067 278 R HN -0.050 nan 8.270 nan 0.000 0.457 279 K N 0.632 121.012 120.400 -0.033 0.000 2.409 279 K HA 0.588 4.909 4.320 0.001 0.000 0.252 279 K C -0.811 175.803 176.600 0.023 0.000 1.036 279 K CA -0.882 55.404 56.287 -0.002 0.000 0.871 279 K CB 2.317 34.816 32.500 -0.001 0.000 1.374 279 K HN 0.387 nan 8.250 nan 0.000 0.459 280 S N 0.347 116.085 115.700 0.062 0.000 2.537 280 S HA 0.433 4.903 4.470 0.001 0.000 0.271 280 S C -1.413 173.274 174.600 0.145 0.000 1.148 280 S CA -0.796 57.466 58.200 0.102 0.000 0.868 280 S CB 0.716 63.972 63.200 0.093 0.000 1.115 280 S HN 0.484 nan 8.310 nan 0.000 0.461 281 L N 4.086 125.423 121.223 0.191 0.000 2.453 281 L HA 0.341 4.682 4.340 0.001 0.000 0.261 281 L C -1.386 175.603 176.870 0.199 0.000 1.179 281 L CA -1.962 52.993 54.840 0.191 0.000 0.813 281 L CB 0.522 42.706 42.059 0.209 0.000 1.110 281 L HN 0.547 nan 8.230 nan 0.000 0.466 282 P HA -0.188 nan 4.420 nan 0.000 0.217 282 P C 0.462 177.893 177.300 0.218 0.000 1.162 282 P CA 1.670 64.916 63.100 0.243 0.000 0.901 282 P CB 0.098 31.899 31.700 0.168 0.000 0.793 283 N N -2.435 116.356 118.700 0.153 0.000 2.398 283 N HA 0.028 4.768 4.740 0.001 0.000 0.188 283 N C 0.163 175.761 175.510 0.147 0.000 1.122 283 N CA -0.179 52.949 53.050 0.131 0.000 0.866 283 N CB -0.443 38.063 38.487 0.032 0.000 0.970 283 N HN 0.151 nan 8.380 nan 0.000 0.462 284 C N 1.941 121.346 119.300 0.175 0.000 2.634 284 C HA 0.140 4.600 4.460 0.001 0.000 0.417 284 C C 0.071 175.159 174.990 0.163 0.000 1.334 284 C CA -0.327 58.798 59.018 0.179 0.000 1.829 284 C CB -0.409 27.444 27.740 0.187 0.000 2.665 284 C HN 0.321 nan 8.230 nan 0.000 0.614 285 R N 5.735 126.330 120.500 0.159 0.000 2.387 285 R HA 0.629 4.970 4.340 0.001 0.000 0.314 285 R C -0.802 175.567 176.300 0.115 0.000 0.958 285 R CA -0.302 55.904 56.100 0.176 0.000 0.846 285 R CB 1.062 31.514 30.300 0.254 0.000 1.147 285 R HN 0.719 nan 8.270 nan 0.000 0.447 286 I N 3.194 123.782 120.570 0.030 0.000 2.465 286 I HA 0.485 4.656 4.170 0.001 0.000 0.291 286 I C -0.043 175.925 176.117 -0.248 0.000 1.014 286 I CA -0.666 60.584 61.300 -0.082 0.000 1.093 286 I CB 2.051 40.007 38.000 -0.073 0.000 1.267 286 I HN 0.325 nan 8.210 nan 0.000 0.431 287 M N 5.871 125.296 119.600 -0.292 0.000 2.386 287 M HA 0.479 4.960 4.480 0.001 0.000 0.293 287 M C -0.524 175.651 176.300 -0.209 0.000 1.120 287 M CA -0.431 54.631 55.300 -0.396 0.000 0.909 287 M CB 2.339 34.529 32.600 -0.683 0.000 1.661 287 M HN 0.595 nan 8.290 nan 0.000 0.452 288 I N 1.467 121.946 120.570 -0.152 0.000 2.400 288 I HA -0.059 4.112 4.170 0.001 0.000 0.248 288 I C 1.411 177.576 176.117 0.080 0.000 1.109 288 I CA 0.320 61.604 61.300 -0.025 0.000 1.425 288 I CB -0.339 37.655 38.000 -0.011 0.000 1.094 288 I HN 0.732 nan 8.210 nan 0.000 0.425 305 Q N 1.029 120.828 119.800 -0.002 0.000 2.373 305 Q HA 0.383 4.724 4.340 0.001 0.000 0.255 305 Q C 1.644 177.647 176.000 0.005 0.000 0.980 305 Q CA 0.626 56.428 55.803 -0.002 0.000 0.882 305 Q CB 1.908 30.639 28.738 -0.011 0.000 1.249 305 Q HN 0.813 nan 8.270 nan 0.000 0.438 306 T N 2.096 116.655 114.554 0.008 0.000 2.607 306 T HA -0.255 4.096 4.350 0.001 0.000 0.267 306 T C 2.121 176.834 174.700 0.021 0.000 1.049 306 T CA 2.433 64.542 62.100 0.015 0.000 1.162 306 T CB -0.178 68.698 68.868 0.014 0.000 0.863 306 T HN 0.721 nan 8.240 nan 0.000 0.424 307 K N 0.471 120.881 120.400 0.016 0.000 2.360 307 K HA -0.023 4.297 4.320 0.001 0.000 0.201 307 K C 1.902 178.525 176.600 0.039 0.000 1.046 307 K CA 1.981 58.282 56.287 0.024 0.000 0.945 307 K CB -0.656 31.848 32.500 0.008 0.000 0.750 307 K HN 0.672 nan 8.250 nan 0.000 0.464 308 E N 0.306 120.519 120.200 0.021 0.000 2.057 308 E HA 0.093 4.444 4.350 0.001 0.000 0.190 308 E C 1.795 178.441 176.600 0.077 0.000 0.969 308 E CA 0.751 57.168 56.400 0.028 0.000 0.812 308 E CB -0.125 29.568 29.700 -0.012 0.000 0.777 308 E HN 0.526 nan 8.360 nan 0.000 0.455 309 I N 0.884 121.481 120.570 0.045 0.000 2.335 309 I HA -0.234 3.936 4.170 0.001 0.000 0.251 309 I C 2.216 178.351 176.117 0.031 0.000 1.129 309 I CA 0.526 61.847 61.300 0.036 0.000 1.402 309 I CB -0.245 37.769 38.000 0.024 0.000 1.069 309 I HN 0.257 nan 8.210 nan 0.000 0.424 310 L N 0.153 121.404 121.223 0.046 0.000 2.044 310 L HA -0.246 4.094 4.340 0.001 0.000 0.205 310 L C 2.593 179.478 176.870 0.026 0.000 1.075 310 L CA 2.078 56.937 54.840 0.032 0.000 0.747 310 L CB -1.108 40.979 42.059 0.047 0.000 0.903 310 L HN 0.269 nan 8.230 nan 0.000 0.435 311 Y N 0.500 120.768 120.300 -0.053 0.000 2.207 311 Y HA -0.260 4.290 4.550 0.001 0.000 0.287 311 Y C 2.449 178.292 175.900 -0.095 0.000 1.156 311 Y CA 1.721 59.779 58.100 -0.070 0.000 1.182 311 Y CB -0.247 38.179 38.460 -0.058 0.000 0.979 311 Y HN 0.137 nan 8.280 nan 0.000 0.521 312 L N -0.198 121.066 121.223 0.068 0.000 2.109 312 L HA -0.175 4.165 4.340 0.001 0.000 0.207 312 L C 2.447 179.201 176.870 -0.193 0.000 1.086 312 L CA 1.372 56.195 54.840 -0.029 0.000 0.760 312 L CB -0.496 41.593 42.059 0.051 0.000 0.910 312 L HN 0.140 nan 8.230 nan 0.000 0.437 313 K N -0.053 120.205 120.400 -0.237 0.000 2.025 313 K HA -0.188 4.132 4.320 0.001 0.000 0.207 313 K C 2.444 178.586 176.600 -0.762 0.000 1.049 313 K CA 1.357 57.354 56.287 -0.483 0.000 0.933 313 K CB -0.126 32.144 32.500 -0.385 0.000 0.714 313 K HN -0.027 nan 8.250 nan 0.000 0.438 314 K N 1.403 121.540 120.400 -0.437 0.000 2.032 314 K HA -0.151 4.169 4.320 0.001 0.000 0.209 314 K C 2.135 178.598 176.600 -0.228 0.000 1.048 314 K CA 1.354 57.504 56.287 -0.228 0.000 0.927 314 K CB -0.730 31.669 32.500 -0.169 0.000 0.712 314 K HN 0.223 nan 8.250 nan 0.000 0.441 315 L N 0.763 121.720 121.223 -0.443 0.000 2.083 315 L HA 0.073 4.414 4.340 0.001 0.000 0.209 315 L C 2.350 179.053 176.870 -0.278 0.000 1.083 315 L CA 1.875 56.425 54.840 -0.484 0.000 0.752 315 L CB -0.571 41.176 42.059 -0.520 0.000 0.899 315 L HN 0.444 nan 8.230 nan 0.000 0.433 316 L N -2.083 119.021 121.223 -0.199 0.000 2.083 316 L HA -0.242 4.099 4.340 0.001 0.000 0.209 316 L C 2.352 179.242 176.870 0.032 0.000 1.083 316 L CA 1.215 56.023 54.840 -0.053 0.000 0.752 316 L CB -0.352 41.620 42.059 -0.145 0.000 0.899 316 L HN 0.245 nan 8.230 nan 0.000 0.433 317 Y N -0.221 120.083 120.300 0.007 0.000 2.145 317 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 317 Y C 2.669 178.514 175.900 -0.091 0.000 1.145 317 Y CA 1.531 59.618 58.100 -0.023 0.000 1.148 317 Y CB -1.276 37.163 38.460 -0.036 0.000 0.981 317 Y HN 0.319 nan 8.280 nan 0.000 0.507 318 H N -1.996 117.030 119.070 -0.074 0.000 2.352 318 H HA -0.168 4.388 4.556 0.001 0.000 0.299 318 H C 2.082 177.244 175.328 -0.277 0.000 1.097 318 H CA 2.080 58.001 56.048 -0.212 0.000 1.311 318 H CB -0.841 28.709 29.762 -0.353 0.000 1.377 318 H HN 0.403 nan 8.280 nan 0.000 0.504 319 Y N -0.722 119.483 120.300 -0.158 0.000 2.163 319 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 319 Y C 2.451 177.872 175.900 -0.798 0.000 1.136 319 Y CA 0.361 58.131 58.100 -0.550 0.000 1.147 319 Y CB -0.172 38.026 38.460 -0.436 0.000 0.987 319 Y HN 0.142 nan 8.280 nan 0.000 0.509 320 L N -0.440 120.708 121.223 -0.124 0.000 2.083 320 L HA -0.219 4.122 4.340 0.001 0.000 0.209 320 L C 2.603 179.490 176.870 0.029 0.000 1.083 320 L CA 1.841 56.711 54.840 0.049 0.000 0.752 320 L CB -0.976 41.196 42.059 0.188 0.000 0.899 320 L HN 0.155 nan 8.230 nan 0.000 0.433 321 S N -0.901 114.775 115.700 -0.039 0.000 2.353 321 S HA -0.212 4.259 4.470 0.001 0.000 0.222 321 S C 2.156 176.730 174.600 -0.043 0.000 1.035 321 S CA 1.877 60.042 58.200 -0.057 0.000 1.025 321 S CB -0.626 62.492 63.200 -0.137 0.000 0.902 321 S HN 0.766 nan 8.310 nan 0.000 0.440 322 S N -0.303 115.339 115.700 -0.096 0.000 2.515 322 S HA 0.125 4.595 4.470 0.001 0.000 0.231 322 S C 1.493 176.192 174.600 0.165 0.000 0.987 322 S CA 0.425 58.617 58.200 -0.014 0.000 0.936 322 S CB -0.787 62.394 63.200 -0.033 0.000 0.766 322 S HN 0.685 nan 8.310 nan 0.000 0.528 323 F N 2.067 122.071 119.950 0.090 0.000 2.530 323 F HA 0.069 4.597 4.527 0.001 0.000 0.292 323 F C 2.685 178.521 175.800 0.060 0.000 1.109 323 F CA 0.592 58.640 58.000 0.080 0.000 1.450 323 F CB 0.153 39.212 39.000 0.097 0.000 1.114 323 F HN 0.420 nan 8.300 nan 0.000 0.560 324 T N -4.743 109.948 114.554 0.230 0.000 2.985 324 T HA 0.126 4.477 4.350 0.001 0.000 0.254 324 T C 0.653 175.364 174.700 0.019 0.000 1.021 324 T CA -0.037 62.135 62.100 0.121 0.000 0.957 324 T CB -0.017 68.927 68.868 0.126 0.000 1.047 324 T HN 0.115 nan 8.240 nan 0.000 0.511 325 N N 1.104 119.815 118.700 0.018 0.000 2.800 325 N HA -0.121 4.620 4.740 0.001 0.000 0.250 325 N C -0.643 174.818 175.510 -0.082 0.000 1.078 325 N CA 0.776 53.812 53.050 -0.024 0.000 0.804 325 N CB -0.887 37.589 38.487 -0.017 0.000 1.135 325 N HN 0.535 nan 8.380 nan 0.000 0.565 326 Q N 0.518 120.249 119.800 -0.116 0.000 2.260 326 Q HA 0.298 4.639 4.340 0.001 0.000 0.238 326 Q C 0.959 176.879 176.000 -0.133 0.000 0.948 326 Q CA -0.038 55.655 55.803 -0.183 0.000 0.895 326 Q CB 0.899 29.458 28.738 -0.299 0.000 1.218 326 Q HN 0.383 nan 8.270 nan 0.000 0.470 327 T N -2.869 111.603 114.554 -0.136 0.000 2.899 327 T HA 0.184 4.534 4.350 0.001 0.000 0.295 327 T C 1.441 176.049 174.700 -0.154 0.000 1.033 327 T CA -0.689 61.332 62.100 -0.131 0.000 1.084 327 T CB 0.541 69.340 68.868 -0.115 0.000 0.979 327 T HN 0.261 nan 8.240 nan 0.000 0.532 328 V N 1.962 121.759 119.914 -0.195 0.000 2.392 328 V HA -0.142 3.979 4.120 0.001 0.000 0.249 328 V C 2.665 178.623 176.094 -0.227 0.000 1.059 328 V CA 2.048 64.197 62.300 -0.252 0.000 1.051 328 V CB -1.108 30.480 31.823 -0.392 0.000 0.658 328 V HN 0.858 nan 8.190 nan 0.000 0.455 329 E N 0.316 120.410 120.200 -0.177 0.000 2.031 329 E HA -0.156 4.195 4.350 0.001 0.000 0.193 329 E C 2.353 178.854 176.600 -0.165 0.000 0.994 329 E CA 1.893 58.197 56.400 -0.160 0.000 0.800 329 E CB -0.914 28.718 29.700 -0.113 0.000 0.752 329 E HN 0.588 nan 8.360 nan 0.000 0.447 330 T N 1.628 116.104 114.554 -0.130 0.000 2.665 330 T HA -0.165 4.186 4.350 0.001 0.000 0.268 330 T C 1.774 176.435 174.700 -0.065 0.000 1.035 330 T CA 1.209 63.257 62.100 -0.087 0.000 1.151 330 T CB -0.232 68.582 68.868 -0.088 0.000 0.862 330 T HN 0.028 nan 8.240 nan 0.000 0.438 331 I N 1.359 121.871 120.570 -0.097 0.000 2.118 331 I HA -0.189 3.981 4.170 0.001 0.000 0.241 331 I C 2.612 178.525 176.117 -0.340 0.000 1.070 331 I CA 1.619 62.863 61.300 -0.093 0.000 1.327 331 I CB -1.238 36.700 38.000 -0.103 0.000 1.034 331 I HN 0.433 nan 8.210 nan 0.000 0.405 332 E N 1.293 121.123 120.200 -0.616 0.000 2.051 332 E HA -0.259 4.092 4.350 0.001 0.000 0.192 332 E C 2.430 178.818 176.600 -0.353 0.000 0.991 332 E CA 2.279 58.203 56.400 -0.794 0.000 0.799 332 E CB 0.012 29.308 29.700 -0.674 0.000 0.748 332 E HN 0.449 nan 8.360 nan 0.000 0.449 333 K N 1.172 121.439 120.400 -0.223 0.000 2.044 333 K HA -0.218 4.103 4.320 0.001 0.000 0.210 333 K C 1.757 178.295 176.600 -0.103 0.000 1.049 333 K CA 2.060 58.266 56.287 -0.135 0.000 0.927 333 K CB -1.121 31.320 32.500 -0.099 0.000 0.713 333 K HN 0.278 nan 8.250 nan 0.000 0.443 334 D N -0.324 120.040 120.400 -0.060 0.000 2.269 334 D HA -0.061 4.580 4.640 0.001 0.000 0.208 334 D C 1.953 178.249 176.300 -0.007 0.000 0.963 334 D CA 1.458 55.465 54.000 0.013 0.000 0.864 334 D CB 0.009 40.891 40.800 0.138 0.000 0.936 334 D HN 0.450 nan 8.370 nan 0.000 0.505 335 S N 0.235 115.879 115.700 -0.093 0.000 2.489 335 S HA -0.087 4.383 4.470 0.001 0.000 0.228 335 S C 1.196 175.578 174.600 -0.364 0.000 0.995 335 S CA 0.662 58.792 58.200 -0.116 0.000 0.934 335 S CB 0.169 63.340 63.200 -0.048 0.000 0.771 335 S HN 0.062 nan 8.310 nan 0.000 0.522 336 D N 1.219 121.454 120.400 -0.274 0.000 2.355 336 D HA 0.051 4.691 4.640 0.001 0.000 0.206 336 D C 1.421 177.626 176.300 -0.158 0.000 1.010 336 D CA 0.345 54.162 54.000 -0.305 0.000 0.875 336 D CB -0.029 40.679 40.800 -0.153 0.000 0.966 336 D HN 0.619 nan 8.370 nan 0.000 0.512 337 R N 1.046 121.515 120.500 -0.051 0.000 2.702 337 R HA 0.116 4.457 4.340 0.001 0.000 0.314 337 R C -0.599 175.802 176.300 0.169 0.000 1.152 337 R CA -0.314 55.818 56.100 0.053 0.000 1.097 337 R CB -0.327 29.983 30.300 0.017 0.000 1.343 337 R HN -0.287 nan 8.270 nan 0.000 0.575 338 D N 1.951 122.518 120.400 0.280 0.000 2.916 338 D HA -0.265 4.375 4.640 0.001 0.000 0.211 338 D C -1.175 175.291 176.300 0.275 0.000 1.260 338 D CA 1.266 55.456 54.000 0.316 0.000 0.711 338 D CB -0.541 40.432 40.800 0.288 0.000 0.915 338 D HN 0.454 nan 8.370 nan 0.000 0.391 339 Y N 1.518 121.847 120.300 0.047 0.000 2.328 339 Y HA 0.379 4.929 4.550 0.001 0.000 0.337 339 Y C -1.078 174.806 175.900 -0.027 0.000 1.008 339 Y CA -1.078 57.052 58.100 0.049 0.000 1.129 339 Y CB 0.520 38.981 38.460 0.003 0.000 1.185 339 Y HN -0.008 nan 8.280 nan 0.000 0.476 340 Y N 6.283 126.451 120.300 -0.220 0.000 2.342 340 Y HA 0.514 5.064 4.550 0.001 0.000 0.334 340 Y C -0.072 175.491 175.900 -0.561 0.000 1.067 340 Y CA -0.553 57.355 58.100 -0.319 0.000 1.128 340 Y CB 1.365 39.773 38.460 -0.087 0.000 1.200 340 Y HN 0.536 nan 8.280 nan 0.000 0.464 341 M N 3.260 122.640 119.600 -0.367 0.000 2.528 341 M HA 0.331 4.811 4.480 0.001 0.000 0.321 341 M C -0.559 175.737 176.300 -0.007 0.000 1.153 341 M CA -1.014 54.119 55.300 -0.279 0.000 0.951 341 M CB 1.726 34.110 32.600 -0.360 0.000 1.705 341 M HN 0.743 nan 8.290 nan 0.000 0.451 342 N N 1.265 120.024 118.700 0.098 0.000 2.379 342 N HA 0.459 5.199 4.740 0.001 0.000 0.260 342 N C 0.699 176.339 175.510 0.216 0.000 1.254 342 N CA -0.253 52.933 53.050 0.227 0.000 0.958 342 N CB 0.405 39.119 38.487 0.378 0.000 1.208 342 N HN 0.704 nan 8.380 nan 0.000 0.532 343 A N -0.196 122.833 122.820 0.347 0.000 1.917 343 A HA -0.197 4.124 4.320 0.001 0.000 0.219 343 A C 1.913 179.497 177.584 -0.000 0.000 1.182 343 A CA 1.609 53.777 52.037 0.218 0.000 0.633 343 A CB -1.049 18.162 19.000 0.351 0.000 0.819 343 A HN 0.671 nan 8.150 nan 0.000 0.448 344 L N 0.013 121.050 121.223 -0.311 0.000 2.056 344 L HA -0.102 4.238 4.340 0.001 0.000 0.207 344 L C 2.191 178.949 176.870 -0.187 0.000 1.078 344 L CA 2.296 56.841 54.840 -0.491 0.000 0.749 344 L CB -0.675 40.730 42.059 -1.089 0.000 0.901 344 L HN 0.533 nan 8.230 nan 0.000 0.433 345 E N -0.517 119.636 120.200 -0.079 0.000 2.153 345 E HA -0.194 4.156 4.350 0.001 0.000 0.194 345 E C 2.136 178.780 176.600 0.072 0.000 0.988 345 E CA 1.002 57.422 56.400 0.033 0.000 0.811 345 E CB -0.273 29.477 29.700 0.083 0.000 0.746 345 E HN 0.635 nan 8.360 nan 0.000 0.466 346 A N 1.820 124.658 122.820 0.029 0.000 1.930 346 A HA -0.208 4.113 4.320 0.001 0.000 0.217 346 A C 2.079 179.720 177.584 0.095 0.000 1.175 346 A CA 1.481 53.548 52.037 0.051 0.000 0.627 346 A CB -0.313 18.697 19.000 0.017 0.000 0.815 346 A HN 0.079 nan 8.150 nan 0.000 0.443 347 K N -0.278 120.145 120.400 0.039 0.000 2.025 347 K HA -0.181 4.139 4.320 0.001 0.000 0.207 347 K C 2.102 178.730 176.600 0.047 0.000 1.049 347 K CA 1.621 57.924 56.287 0.028 0.000 0.933 347 K CB -0.242 32.243 32.500 -0.024 0.000 0.714 347 K HN 0.595 nan 8.250 nan 0.000 0.438 348 Q N -0.923 118.903 119.800 0.044 0.000 2.226 348 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 348 Q C 1.650 177.703 176.000 0.089 0.000 0.975 348 Q CA 1.368 57.200 55.803 0.048 0.000 0.866 348 Q CB -0.089 28.673 28.738 0.041 0.000 0.915 348 Q HN 0.408 nan 8.270 nan 0.000 0.440 349 Y N -0.230 120.082 120.300 0.021 0.000 2.457 349 Y HA 0.040 4.591 4.550 0.001 0.000 0.292 349 Y C 1.385 177.307 175.900 0.037 0.000 1.125 349 Y CA 1.295 59.418 58.100 0.039 0.000 1.254 349 Y CB 0.471 38.965 38.460 0.057 0.000 1.012 349 Y HN 0.186 nan 8.280 nan 0.000 0.555 350 G N -0.369 108.521 108.800 0.149 0.000 2.144 350 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 350 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 350 G C 0.852 175.845 174.900 0.154 0.000 0.988 350 G CA 0.337 45.496 45.100 0.100 0.000 0.659 350 G HN 0.420 nan 8.290 nan 0.000 0.522 351 I N 0.484 121.170 120.570 0.194 0.000 2.400 351 I HA 0.233 4.403 4.170 0.001 0.000 0.248 351 I C 1.607 177.772 176.117 0.081 0.000 1.109 351 I CA 1.280 62.673 61.300 0.156 0.000 1.425 351 I CB -0.070 38.010 38.000 0.134 0.000 1.094 351 I HN 0.480 nan 8.210 nan 0.000 0.425 352 I N -3.369 117.238 120.570 0.062 0.000 2.846 352 I HA 0.394 4.564 4.170 0.001 0.000 0.307 352 I C -0.095 176.034 176.117 0.021 0.000 1.053 352 I CA -0.743 60.575 61.300 0.029 0.000 1.050 352 I CB 1.843 39.858 38.000 0.026 0.000 1.239 352 I HN -0.168 nan 8.210 nan 0.000 0.439 353 D N 1.528 121.930 120.400 0.004 0.000 2.216 353 D HA 0.015 4.655 4.640 0.001 0.000 0.208 353 D C 0.145 176.444 176.300 -0.002 0.000 0.960 353 D CA 1.139 55.139 54.000 -0.001 0.000 0.861 353 D CB 0.466 41.260 40.800 -0.011 0.000 0.985 353 D HN 0.813 nan 8.370 nan 0.000 0.493 354 E N -0.391 119.810 120.200 0.001 0.000 2.413 354 E HA 0.445 4.795 4.350 0.001 0.000 0.277 354 E C -1.398 175.213 176.600 0.018 0.000 0.958 354 E CA -0.856 55.546 56.400 0.003 0.000 0.779 354 E CB 2.144 31.846 29.700 0.004 0.000 1.278 354 E HN -0.312 nan 8.360 nan 0.000 0.456 355 V N 3.145 123.072 119.914 0.021 0.000 2.348 355 V HA 0.227 4.347 4.120 0.001 0.000 0.270 355 V C 0.399 176.539 176.094 0.077 0.000 1.037 355 V CA -0.591 61.743 62.300 0.058 0.000 0.872 355 V CB 0.440 32.294 31.823 0.052 0.000 1.002 355 V HN 0.624 nan 8.190 nan 0.000 0.464 356 I N 4.024 124.647 120.570 0.088 0.000 2.821 356 I HA 0.085 4.256 4.170 0.001 0.000 0.294 356 I C 1.118 177.294 176.117 0.098 0.000 1.210 356 I CA 0.653 62.005 61.300 0.087 0.000 1.430 356 I CB 0.165 38.225 38.000 0.100 0.000 1.356 356 I HN 0.832 nan 8.210 nan 0.000 0.563 357 E N 4.980 125.229 120.200 0.081 0.000 2.343 357 E HA 0.510 4.860 4.350 0.001 0.000 0.269 357 E C -0.140 176.505 176.600 0.074 0.000 1.047 357 E CA -0.472 55.978 56.400 0.083 0.000 0.874 357 E CB 1.652 31.392 29.700 0.066 0.000 1.033 357 E HN 0.638 nan 8.360 nan 0.000 0.409 358 T N -0.125 114.471 114.554 0.071 0.000 2.841 358 T HA 0.381 4.731 4.350 0.001 0.000 0.296 358 T C 0.340 175.063 174.700 0.038 0.000 1.166 358 T CA -0.457 61.674 62.100 0.052 0.000 1.007 358 T CB 1.132 70.029 68.868 0.049 0.000 1.253 358 T HN 0.447 nan 8.240 nan 0.000 0.511 359 K N 0.619 121.034 120.400 0.024 0.000 2.574 359 K HA 0.101 4.421 4.320 0.001 0.000 0.193 359 K C 0.135 176.737 176.600 0.005 0.000 1.035 359 K CA 0.426 56.722 56.287 0.015 0.000 0.982 359 K CB -0.092 32.413 32.500 0.009 0.000 0.795 359 K HN 0.190 nan 8.250 nan 0.000 0.491 360 L N 2.068 123.292 121.223 0.001 0.000 2.342 360 L HA 0.315 4.655 4.340 0.001 0.000 0.276 360 L C -2.584 174.277 176.870 -0.014 0.000 0.997 360 L CA -2.418 52.410 54.840 -0.021 0.000 0.838 360 L CB 1.107 43.138 42.059 -0.046 0.000 1.224 360 L HN -0.151 nan 8.230 nan 0.000 0.416 361 P HA 0.096 nan 4.420 nan 0.000 0.275 361 P C -0.959 176.315 177.300 -0.043 0.000 1.227 361 P CA -0.154 62.957 63.100 0.018 0.000 0.781 361 P CB 0.620 32.336 31.700 0.026 0.000 0.906 362 H N 4.290 123.282 119.070 -0.130 0.000 2.690 362 H HA 0.128 4.684 4.556 0.001 0.000 0.314 362 H C -1.516 173.614 175.328 -0.331 0.000 1.069 362 H CA -1.625 54.207 56.048 -0.361 0.000 1.436 362 H CB 0.835 30.122 29.762 -0.791 0.000 1.462 362 H HN 0.197 nan 8.280 nan 0.000 0.511 363 P HA -0.168 nan 4.420 nan 0.000 0.219 363 P C -0.200 177.047 177.300 -0.089 0.000 1.144 363 P CA 1.408 64.261 63.100 -0.413 0.000 0.806 363 P CB 0.052 31.259 31.700 -0.823 0.000 0.771 364 Y N -3.662 116.861 120.300 0.372 0.000 2.660 364 Y HA 0.379 4.930 4.550 0.001 0.000 0.254 364 Y C 0.760 176.939 175.900 0.466 0.000 1.176 364 Y CA -1.224 57.055 58.100 0.298 0.000 1.195 364 Y CB -0.601 38.009 38.460 0.250 0.000 1.190 364 Y HN -0.085 nan 8.280 nan 0.000 0.535 365 F N 0.000 120.067 119.950 0.195 0.000 2.286 365 F HA 0.000 4.527 4.527 0.001 0.000 0.279 365 F CA 0.000 58.045 58.000 0.076 0.000 1.383 365 F CB 0.000 39.011 39.000 0.019 0.000 1.145 365 F HN 0.000 nan 8.300 nan 0.000 0.574