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 1zr3_1_B DATA FIRST_RESID 182 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGNTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGAD DATA SEQUENCE KCEELLEKTV KNCLALADDK KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLD 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 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 182 G C 0.000 174.964 174.900 0.107 0.000 0.946 182 G CA 0.000 45.144 45.100 0.074 0.000 0.502 183 F N 2.459 122.392 119.950 -0.029 0.000 2.427 183 F HA 0.724 5.252 4.527 0.003 0.000 0.348 183 F C -0.608 175.171 175.800 -0.035 0.000 1.125 183 F CA -0.383 57.586 58.000 -0.051 0.000 0.989 183 F CB 2.175 41.126 39.000 -0.083 0.000 1.165 183 F HN 0.325 nan 8.300 nan 0.000 0.442 184 T N 5.942 120.157 114.554 -0.566 0.000 2.812 184 T HA 0.401 4.753 4.350 0.003 0.000 0.282 184 T C -0.789 173.608 174.700 -0.506 0.000 0.990 184 T CA -0.578 61.320 62.100 -0.338 0.000 0.960 184 T CB 1.586 70.352 68.868 -0.170 0.000 0.948 184 T HN 0.309 nan 8.240 nan 0.000 0.438 185 V N 5.241 124.998 119.914 -0.261 0.000 2.432 185 V HA 0.229 4.351 4.120 0.003 0.000 0.271 185 V C 0.990 177.041 176.094 -0.072 0.000 1.046 185 V CA -0.036 62.182 62.300 -0.136 0.000 0.945 185 V CB 0.783 32.646 31.823 0.067 0.000 0.992 185 V HN 0.844 nan 8.190 nan 0.000 0.471 186 L N 3.207 124.389 121.223 -0.069 0.000 2.286 186 L HA 0.289 4.631 4.340 0.003 0.000 0.203 186 L C 0.942 177.812 176.870 0.000 0.000 1.068 186 L CA 0.733 55.550 54.840 -0.039 0.000 0.811 186 L CB 0.360 42.385 42.059 -0.055 0.000 0.989 186 L HN 0.661 nan 8.230 nan 0.000 0.467 187 S N -1.398 114.316 115.700 0.024 0.000 2.537 187 S HA 0.544 5.016 4.470 0.003 0.000 0.271 187 S C -1.013 173.630 174.600 0.071 0.000 1.148 187 S CA -0.437 57.789 58.200 0.043 0.000 0.868 187 S CB 2.039 65.263 63.200 0.041 0.000 1.115 187 S HN 0.033 nan 8.310 nan 0.000 0.461 188 T N 3.213 117.805 114.554 0.064 0.000 2.886 188 T HA 0.592 4.944 4.350 0.003 0.000 0.292 188 T C -1.308 173.425 174.700 0.055 0.000 1.012 188 T CA -0.721 61.421 62.100 0.070 0.000 0.982 188 T CB 1.595 70.500 68.868 0.061 0.000 1.018 188 T HN 0.423 nan 8.240 nan 0.000 0.451 189 K N 1.831 122.267 120.400 0.059 0.000 2.450 189 K HA 0.550 4.872 4.320 0.003 0.000 0.257 189 K C -0.875 175.737 176.600 0.021 0.000 0.953 189 K CA -0.424 55.883 56.287 0.033 0.000 0.844 189 K CB 1.039 33.559 32.500 0.034 0.000 1.103 189 K HN 0.451 nan 8.250 nan 0.000 0.429 190 S N 4.985 120.691 115.700 0.009 0.000 2.430 190 S HA 0.412 4.884 4.470 0.003 0.000 0.289 190 S C -0.116 174.473 174.600 -0.018 0.000 1.143 190 S CA -0.734 57.471 58.200 0.008 0.000 1.067 190 S CB 0.094 63.315 63.200 0.036 0.000 0.964 190 S HN 0.515 nan 8.310 nan 0.000 0.485 191 L N 3.311 124.511 121.223 -0.039 0.000 2.418 191 L HA 0.335 4.677 4.340 0.003 0.000 0.265 191 L C 0.973 177.866 176.870 0.039 0.000 1.143 191 L CA -0.655 54.131 54.840 -0.089 0.000 0.809 191 L CB 0.223 42.249 42.059 -0.055 0.000 1.124 191 L HN 0.572 nan 8.230 nan 0.000 0.456 192 F N 1.116 121.065 119.950 -0.002 0.000 2.161 192 F HA -0.141 4.388 4.527 0.003 0.000 0.300 192 F C 1.915 177.700 175.800 -0.025 0.000 1.089 192 F CA 1.004 58.998 58.000 -0.009 0.000 1.282 192 F CB -0.612 38.389 39.000 0.002 0.000 1.010 192 F HN 0.359 nan 8.300 nan 0.000 0.485 193 L N -0.864 120.451 121.223 0.153 0.000 2.650 193 L HA 0.159 4.501 4.340 0.003 0.000 0.235 193 L C 1.683 178.532 176.870 -0.035 0.000 1.149 193 L CA 0.791 55.660 54.840 0.048 0.000 0.887 193 L CB -0.722 41.355 42.059 0.031 0.000 1.021 193 L HN 0.407 nan 8.230 nan 0.000 0.441 194 G N -1.076 107.704 108.800 -0.032 0.000 2.179 194 G HA2 -0.222 3.740 3.960 0.003 0.000 0.220 194 G HA3 -0.222 3.740 3.960 0.003 0.000 0.220 194 G C 0.045 174.866 174.900 -0.132 0.000 0.990 194 G CA -0.478 44.587 45.100 -0.058 0.000 0.646 194 G HN 0.372 nan 8.290 nan 0.000 0.517 195 Q N 0.590 120.250 119.800 -0.234 0.000 2.259 195 Q HA 0.686 5.027 4.340 0.003 0.000 0.246 195 Q C 0.154 176.057 176.000 -0.161 0.000 0.920 195 Q CA 0.103 55.718 55.803 -0.315 0.000 0.895 195 Q CB 1.205 29.500 28.738 -0.738 0.000 1.220 195 Q HN 0.295 nan 8.270 nan 0.000 0.439 196 K N 1.612 121.932 120.400 -0.134 0.000 2.213 196 K HA 0.390 4.712 4.320 0.003 0.000 0.270 196 K C -1.166 175.391 176.600 -0.071 0.000 1.002 196 K CA -0.779 55.461 56.287 -0.077 0.000 0.868 196 K CB 0.828 33.279 32.500 -0.083 0.000 1.093 196 K HN 0.275 nan 8.250 nan 0.000 0.454 197 L N 3.412 124.647 121.223 0.019 0.000 2.296 197 L HA 0.341 4.683 4.340 0.003 0.000 0.286 197 L C -0.332 176.607 176.870 0.114 0.000 1.023 197 L CA -0.058 54.841 54.840 0.099 0.000 0.812 197 L CB 1.351 43.595 42.059 0.310 0.000 1.223 197 L HN 0.536 nan 8.230 nan 0.000 0.421 198 Q N 2.553 122.394 119.800 0.069 0.000 2.292 198 Q HA 0.493 4.834 4.340 0.003 0.000 0.270 198 Q C -1.157 174.985 176.000 0.236 0.000 1.024 198 Q CA -0.718 55.176 55.803 0.151 0.000 0.768 198 Q CB 3.120 31.956 28.738 0.164 0.000 1.250 198 Q HN 0.306 nan 8.270 nan 0.000 0.447 199 V N 3.438 123.479 119.914 0.212 0.000 2.530 199 V HA 0.370 4.491 4.120 0.003 0.000 0.282 199 V C 0.233 176.325 176.094 -0.004 0.000 1.048 199 V CA -0.302 62.079 62.300 0.135 0.000 0.997 199 V CB 1.013 32.878 31.823 0.069 0.000 0.987 199 V HN 0.583 nan 8.190 nan 0.000 0.477 200 V N 2.853 122.705 119.914 -0.103 0.000 3.130 200 V HA 0.664 4.786 4.120 0.003 0.000 0.310 200 V C -0.924 174.962 176.094 -0.347 0.000 1.158 200 V CA -0.898 61.227 62.300 -0.291 0.000 1.029 200 V CB 2.232 33.782 31.823 -0.456 0.000 1.057 200 V HN 0.771 nan 8.190 nan 0.000 0.436 201 Q N 1.267 120.841 119.800 -0.377 0.000 2.333 201 Q HA 0.853 5.195 4.340 0.003 0.000 0.265 201 Q C -0.469 175.392 176.000 -0.231 0.000 0.989 201 Q CA -0.281 55.357 55.803 -0.275 0.000 0.842 201 Q CB 1.927 30.585 28.738 -0.133 0.000 1.262 201 Q HN 1.363 nan 8.270 nan 0.000 0.451 202 A N 2.176 124.948 122.820 -0.080 0.000 2.586 202 A HA 0.326 4.648 4.320 0.003 0.000 0.291 202 A C -1.845 175.855 177.584 0.194 0.000 1.062 202 A CA -0.845 51.206 52.037 0.023 0.000 0.666 202 A CB 1.407 20.387 19.000 -0.033 0.000 1.281 202 A HN 0.647 nan 8.150 nan 0.000 0.421 203 D N 0.947 121.433 120.400 0.143 0.000 2.339 203 D HA 0.183 4.825 4.640 0.003 0.000 0.256 203 D C 0.949 177.294 176.300 0.074 0.000 1.214 203 D CA -0.044 54.029 54.000 0.122 0.000 0.877 203 D CB 0.585 41.410 40.800 0.042 0.000 1.111 203 D HN 0.462 nan 8.370 nan 0.000 0.478 204 I N 3.600 124.225 120.570 0.092 0.000 2.454 204 I HA -0.224 3.948 4.170 0.003 0.000 0.254 204 I C 1.789 177.883 176.117 -0.039 0.000 1.156 204 I CA 0.950 62.262 61.300 0.020 0.000 1.433 204 I CB 0.188 38.211 38.000 0.039 0.000 1.082 204 I HN 0.526 nan 8.210 nan 0.000 0.432 205 A N -0.747 122.038 122.820 -0.058 0.000 2.067 205 A HA -0.108 4.214 4.320 0.003 0.000 0.219 205 A C 2.227 179.751 177.584 -0.099 0.000 1.158 205 A CA 1.767 53.731 52.037 -0.121 0.000 0.661 205 A CB -0.331 18.576 19.000 -0.154 0.000 0.801 205 A HN 0.469 nan 8.150 nan 0.000 0.452 206 S N -1.196 114.469 115.700 -0.059 0.000 2.523 206 S HA 0.269 4.740 4.470 0.003 0.000 0.217 206 S C 0.576 175.141 174.600 -0.058 0.000 0.996 206 S CA -0.502 57.666 58.200 -0.053 0.000 0.921 206 S CB -0.169 63.014 63.200 -0.028 0.000 0.829 206 S HN 0.570 nan 8.310 nan 0.000 0.495 207 I N 2.709 123.245 120.570 -0.058 0.000 2.692 207 I HA 0.027 4.198 4.170 0.003 0.000 0.284 207 I C -0.147 175.882 176.117 -0.147 0.000 1.159 207 I CA -0.032 61.210 61.300 -0.097 0.000 1.423 207 I CB 0.620 38.558 38.000 -0.103 0.000 1.380 207 I HN -0.067 nan 8.210 nan 0.000 0.580 208 D N 6.078 126.342 120.400 -0.227 0.000 2.498 208 D HA 0.109 4.751 4.640 0.003 0.000 0.229 208 D C -0.855 175.393 176.300 -0.087 0.000 1.188 208 D CA 0.399 54.298 54.000 -0.168 0.000 1.028 208 D CB -0.017 40.648 40.800 -0.226 0.000 1.087 208 D HN 0.403 nan 8.370 nan 0.000 0.510 209 S N 2.296 117.978 115.700 -0.030 0.000 2.547 209 S HA 0.250 4.721 4.470 0.003 0.000 0.281 209 S C 0.634 175.259 174.600 0.041 0.000 1.118 209 S CA -0.798 57.449 58.200 0.078 0.000 0.947 209 S CB 1.423 64.691 63.200 0.112 0.000 1.053 209 S HN 0.140 nan 8.310 nan 0.000 0.482 210 D N 2.470 122.911 120.400 0.067 0.000 2.117 210 D HA 0.143 4.784 4.640 0.003 0.000 0.197 210 D C 0.720 177.074 176.300 0.090 0.000 0.987 210 D CA 1.393 55.437 54.000 0.074 0.000 0.829 210 D CB 0.016 40.877 40.800 0.101 0.000 0.961 210 D HN 0.633 nan 8.370 nan 0.000 0.460 211 A N -0.215 122.640 122.820 0.060 0.000 2.401 211 A HA 0.619 4.940 4.320 0.003 0.000 0.310 211 A C -0.899 176.652 177.584 -0.055 0.000 1.075 211 A CA -0.526 51.527 52.037 0.027 0.000 0.746 211 A CB 2.116 21.118 19.000 0.004 0.000 1.277 211 A HN -0.085 nan 8.150 nan 0.000 0.425 212 V N 1.655 121.518 119.914 -0.084 0.000 2.604 212 V HA 0.423 4.544 4.120 0.003 0.000 0.305 212 V C -0.435 175.556 176.094 -0.171 0.000 1.043 212 V CA -0.572 61.652 62.300 -0.126 0.000 0.888 212 V CB 1.894 33.655 31.823 -0.104 0.000 0.995 212 V HN 0.685 nan 8.190 nan 0.000 0.429 213 V N 4.319 124.091 119.914 -0.235 0.000 2.406 213 V HA 0.306 4.427 4.120 0.003 0.000 0.272 213 V C 0.064 176.137 176.094 -0.035 0.000 1.043 213 V CA -0.424 61.739 62.300 -0.230 0.000 0.915 213 V CB 0.987 32.527 31.823 -0.473 0.000 0.988 213 V HN 0.906 nan 8.190 nan 0.000 0.466 214 H N 7.364 126.363 119.070 -0.119 0.000 2.673 214 H HA 0.373 4.931 4.556 0.003 0.000 0.293 214 H C -2.602 172.768 175.328 0.069 0.000 1.065 214 H CA -2.469 53.576 56.048 -0.005 0.000 1.236 214 H CB 2.066 31.843 29.762 0.026 0.000 1.389 214 H HN 0.416 nan 8.280 nan 0.000 0.481 215 P HA 0.057 nan 4.420 nan 0.000 0.276 215 P C -0.156 176.932 177.300 -0.353 0.000 1.264 215 P CA 0.153 63.153 63.100 -0.167 0.000 0.769 215 P CB 1.564 33.259 31.700 -0.008 0.000 0.840 216 T N 2.165 116.526 114.554 -0.322 0.000 2.604 216 T HA 0.517 4.869 4.350 0.003 0.000 0.267 216 T C -0.497 174.142 174.700 -0.101 0.000 0.923 216 T CA -0.461 61.495 62.100 -0.240 0.000 1.077 216 T CB 0.803 69.472 68.868 -0.330 0.000 1.392 216 T HN 0.451 nan 8.240 nan 0.000 0.531 217 N N -0.835 117.830 118.700 -0.059 0.000 2.890 217 N HA 0.298 5.040 4.740 0.003 0.000 0.317 217 N C 0.849 176.271 175.510 -0.147 0.000 1.355 217 N CA -0.223 52.797 53.050 -0.051 0.000 0.803 217 N CB 0.188 38.688 38.487 0.022 0.000 1.465 217 N HN 0.465 nan 8.380 nan 0.000 0.591 218 T N -1.487 113.011 114.554 -0.093 0.000 2.897 218 T HA -0.079 4.272 4.350 0.003 0.000 0.271 218 T C -0.124 174.533 174.700 -0.070 0.000 1.084 218 T CA 1.338 63.372 62.100 -0.110 0.000 1.123 218 T CB -0.577 68.271 68.868 -0.033 0.000 0.865 218 T HN 0.458 nan 8.240 nan 0.000 0.496 219 D N -0.043 120.370 120.400 0.023 0.000 2.368 219 D HA 0.184 4.826 4.640 0.003 0.000 0.218 219 D C 0.159 176.656 176.300 0.328 0.000 1.112 219 D CA -0.153 53.954 54.000 0.178 0.000 0.834 219 D CB -0.164 40.720 40.800 0.140 0.000 0.953 219 D HN 0.437 nan 8.370 nan 0.000 0.505 220 F N 0.057 120.045 119.950 0.063 0.000 3.093 220 F HA -0.304 4.225 4.527 0.004 0.000 0.287 220 F C 0.236 176.112 175.800 0.126 0.000 0.882 220 F CA -0.229 57.798 58.000 0.045 0.000 1.063 220 F CB -2.649 36.303 39.000 -0.079 0.000 1.097 220 F HN 0.129 nan 8.300 nan 0.000 0.604 221 Y N 2.186 122.587 120.300 0.169 0.000 2.717 221 Y HA 0.298 4.850 4.550 0.003 0.000 0.330 221 Y C 0.505 176.575 175.900 0.284 0.000 1.217 221 Y CA -0.467 57.733 58.100 0.167 0.000 1.506 221 Y CB 0.231 38.753 38.460 0.103 0.000 1.268 221 Y HN 0.149 nan 8.280 nan 0.000 0.561 222 I N 7.501 127.773 120.570 -0.496 0.000 2.306 222 I HA 0.550 4.722 4.170 0.003 0.000 0.288 222 I C 0.565 176.276 176.117 -0.676 0.000 1.036 222 I CA 0.092 61.223 61.300 -0.282 0.000 1.221 222 I CB 0.440 38.376 38.000 -0.106 0.000 1.385 222 I HN 0.842 nan 8.210 nan 0.000 0.472 223 G N 3.174 111.766 108.800 -0.346 0.000 2.490 223 G HA2 0.634 4.596 3.960 0.003 0.000 0.308 223 G HA3 0.634 4.596 3.960 0.003 0.000 0.308 223 G C -0.439 174.545 174.900 0.139 0.000 1.286 223 G CA -0.095 44.922 45.100 -0.139 0.000 0.825 223 G HN 0.929 nan 8.290 nan 0.000 0.479 224 G N -0.886 108.028 108.800 0.190 0.000 2.796 224 G HA2 -0.115 3.847 3.960 0.003 0.000 0.226 224 G HA3 -0.115 3.847 3.960 0.003 0.000 0.226 224 G C 0.751 175.716 174.900 0.108 0.000 1.381 224 G CA 0.751 45.948 45.100 0.162 0.000 0.867 224 G HN 1.005 nan 8.290 nan 0.000 0.552 225 E N -0.845 119.412 120.200 0.096 0.000 2.058 225 E HA -0.108 4.243 4.350 0.003 0.000 0.194 225 E C 2.675 179.317 176.600 0.070 0.000 0.997 225 E CA 1.659 58.091 56.400 0.055 0.000 0.801 225 E CB -0.139 29.605 29.700 0.072 0.000 0.746 225 E HN 0.363 nan 8.360 nan 0.000 0.450 226 V N 0.905 120.896 119.914 0.129 0.000 2.283 226 V HA -0.127 3.995 4.120 0.003 0.000 0.243 226 V C 2.402 178.531 176.094 0.059 0.000 1.039 226 V CA 1.937 64.311 62.300 0.124 0.000 1.016 226 V CB -0.975 30.969 31.823 0.201 0.000 0.650 226 V HN 0.422 nan 8.190 nan 0.000 0.449 227 G N 0.301 109.182 108.800 0.135 0.000 2.440 227 G HA2 -0.285 3.676 3.960 0.003 0.000 0.218 227 G HA3 -0.285 3.676 3.960 0.003 0.000 0.218 227 G C 1.434 176.311 174.900 -0.039 0.000 1.154 227 G CA 1.062 46.150 45.100 -0.020 0.000 0.767 227 G HN 0.502 nan 8.290 nan 0.000 0.552 228 N N 0.068 118.766 118.700 -0.004 0.000 2.084 228 N HA -0.105 4.637 4.740 0.003 0.000 0.190 228 N C 2.290 177.770 175.510 -0.049 0.000 1.030 228 N CA 1.687 54.727 53.050 -0.016 0.000 0.849 228 N CB -0.853 37.633 38.487 -0.001 0.000 1.012 228 N HN 0.294 nan 8.380 nan 0.000 0.423 229 T N 0.828 115.344 114.554 -0.063 0.000 2.904 229 T HA 0.094 4.446 4.350 0.003 0.000 0.267 229 T C 1.985 176.584 174.700 -0.168 0.000 1.059 229 T CA 0.428 62.475 62.100 -0.089 0.000 1.137 229 T CB -0.114 68.716 68.868 -0.063 0.000 0.879 229 T HN 0.074 nan 8.240 nan 0.000 0.467 230 L N 0.512 121.574 121.223 -0.267 0.000 2.083 230 L HA -0.019 4.323 4.340 0.003 0.000 0.209 230 L C 2.722 179.261 176.870 -0.552 0.000 1.083 230 L CA 1.709 56.198 54.840 -0.585 0.000 0.752 230 L CB -0.468 41.019 42.059 -0.954 0.000 0.899 230 L HN 0.383 nan 8.230 nan 0.000 0.433 231 E N 0.513 120.603 120.200 -0.184 0.000 2.072 231 E HA -0.261 4.090 4.350 0.003 0.000 0.191 231 E C 2.224 178.826 176.600 0.004 0.000 0.985 231 E CA 1.059 57.505 56.400 0.077 0.000 0.801 231 E CB 0.143 29.916 29.700 0.123 0.000 0.750 231 E HN 0.273 nan 8.360 nan 0.000 0.452 232 K N 0.686 121.059 120.400 -0.044 0.000 2.009 232 K HA -0.254 4.068 4.320 0.003 0.000 0.210 232 K C 2.206 178.776 176.600 -0.051 0.000 1.049 232 K CA 1.878 58.142 56.287 -0.039 0.000 0.929 232 K CB -0.037 32.434 32.500 -0.048 0.000 0.714 232 K HN -0.133 nan 8.250 nan 0.000 0.440 233 K N -0.601 119.742 120.400 -0.095 0.000 2.031 233 K HA -0.046 4.276 4.320 0.003 0.000 0.205 233 K C 1.843 178.397 176.600 -0.077 0.000 1.049 233 K CA 1.778 58.007 56.287 -0.097 0.000 0.939 233 K CB -0.394 32.021 32.500 -0.141 0.000 0.717 233 K HN 0.281 nan 8.250 nan 0.000 0.438 234 G N -1.100 107.636 108.800 -0.106 0.000 2.662 234 G HA2 0.294 4.256 3.960 0.003 0.000 0.212 234 G HA3 0.294 4.256 3.960 0.003 0.000 0.212 234 G C 0.668 175.639 174.900 0.119 0.000 1.141 234 G CA 0.334 45.428 45.100 -0.009 0.000 0.797 234 G HN 0.687 nan 8.290 nan 0.000 0.531 235 G N 0.592 109.459 108.800 0.111 0.000 2.601 235 G HA2 -0.328 3.634 3.960 0.003 0.000 0.261 235 G HA3 -0.328 3.634 3.960 0.003 0.000 0.261 235 G C 0.912 175.892 174.900 0.134 0.000 1.289 235 G CA 0.469 45.630 45.100 0.102 0.000 0.920 235 G HN 0.358 nan 8.290 nan 0.000 0.571 236 K N 1.127 121.568 120.400 0.070 0.000 2.103 236 K HA -0.124 4.197 4.320 0.003 0.000 0.207 236 K C 2.603 179.229 176.600 0.043 0.000 1.048 236 K CA 2.075 58.386 56.287 0.039 0.000 0.930 236 K CB -0.221 32.288 32.500 0.016 0.000 0.716 236 K HN 0.758 nan 8.250 nan 0.000 0.444 237 E N 0.490 120.735 120.200 0.075 0.000 2.150 237 E HA -0.216 4.136 4.350 0.003 0.000 0.193 237 E C 1.974 178.672 176.600 0.163 0.000 0.985 237 E CA 0.940 57.397 56.400 0.096 0.000 0.814 237 E CB -0.446 29.304 29.700 0.083 0.000 0.752 237 E HN 0.289 nan 8.360 nan 0.000 0.466 238 F N 2.716 122.691 119.950 0.042 0.000 2.084 238 F HA -0.128 4.401 4.527 0.002 0.000 0.296 238 F C 2.123 177.931 175.800 0.013 0.000 1.111 238 F CA 1.191 59.205 58.000 0.023 0.000 1.224 238 F CB -0.532 38.461 39.000 -0.012 0.000 0.991 238 F HN -0.170 nan 8.300 nan 0.000 0.471 239 V N 0.857 120.542 119.914 -0.381 0.000 2.343 239 V HA -0.289 3.832 4.120 0.003 0.000 0.247 239 V C 2.467 178.365 176.094 -0.327 0.000 1.051 239 V CA 2.196 64.190 62.300 -0.510 0.000 1.036 239 V CB -0.854 30.848 31.823 -0.202 0.000 0.654 239 V HN 0.461 nan 8.190 nan 0.000 0.451 240 E N 0.294 120.396 120.200 -0.163 0.000 2.070 240 E HA -0.282 4.069 4.350 0.003 0.000 0.197 240 E C 2.235 178.763 176.600 -0.120 0.000 1.004 240 E CA 1.582 57.919 56.400 -0.105 0.000 0.805 240 E CB -0.240 29.439 29.700 -0.035 0.000 0.744 240 E HN 0.581 nan 8.360 nan 0.000 0.451 241 A N 0.267 123.026 122.820 -0.101 0.000 1.972 241 A HA -0.132 4.190 4.320 0.003 0.000 0.219 241 A C 2.349 179.812 177.584 -0.202 0.000 1.169 241 A CA 1.400 53.382 52.037 -0.090 0.000 0.635 241 A CB -0.447 18.519 19.000 -0.058 0.000 0.810 241 A HN 0.225 nan 8.150 nan 0.000 0.446 242 V N 0.124 119.833 119.914 -0.342 0.000 2.358 242 V HA -0.232 3.890 4.120 0.003 0.000 0.246 242 V C 2.527 178.360 176.094 -0.435 0.000 1.047 242 V CA 1.779 63.812 62.300 -0.444 0.000 1.035 242 V CB -0.847 30.662 31.823 -0.523 0.000 0.658 242 V HN 0.568 nan 8.190 nan 0.000 0.452 243 L N -0.347 120.692 121.223 -0.307 0.000 2.042 243 L HA -0.167 4.175 4.340 0.003 0.000 0.210 243 L C 2.780 179.513 176.870 -0.229 0.000 1.076 243 L CA 1.460 56.158 54.840 -0.236 0.000 0.749 243 L CB -0.703 41.265 42.059 -0.152 0.000 0.893 243 L HN 0.319 nan 8.230 nan 0.000 0.432 244 E N 0.055 120.141 120.200 -0.189 0.000 2.110 244 E HA -0.219 4.133 4.350 0.003 0.000 0.193 244 E C 2.125 178.609 176.600 -0.193 0.000 0.988 244 E CA 1.043 57.356 56.400 -0.145 0.000 0.804 244 E CB -0.301 29.350 29.700 -0.082 0.000 0.745 244 E HN 0.293 nan 8.360 nan 0.000 0.458 245 L N 1.368 122.420 121.223 -0.284 0.000 2.046 245 L HA -0.128 4.214 4.340 0.003 0.000 0.208 245 L C 2.445 179.015 176.870 -0.500 0.000 1.077 245 L CA 1.755 56.384 54.840 -0.350 0.000 0.747 245 L CB -0.388 41.420 42.059 -0.418 0.000 0.896 245 L HN -0.053 nan 8.230 nan 0.000 0.432 246 R N -0.422 119.650 120.500 -0.713 0.000 2.081 246 R HA -0.167 4.175 4.340 0.003 0.000 0.235 246 R C 2.270 178.424 176.300 -0.243 0.000 1.131 246 R CA 1.630 57.347 56.100 -0.638 0.000 0.960 246 R CB -0.093 29.899 30.300 -0.513 0.000 0.856 246 R HN 0.392 nan 8.270 nan 0.000 0.436 247 K N 0.308 120.595 120.400 -0.189 0.000 2.097 247 K HA -0.187 4.134 4.320 0.003 0.000 0.206 247 K C 2.144 178.701 176.600 -0.072 0.000 1.049 247 K CA 1.592 57.821 56.287 -0.098 0.000 0.933 247 K CB -0.079 32.372 32.500 -0.081 0.000 0.717 247 K HN 0.147 nan 8.250 nan 0.000 0.442 248 K N 1.135 121.481 120.400 -0.089 0.000 2.044 248 K HA -0.139 4.183 4.320 0.003 0.000 0.204 248 K C 1.884 178.470 176.600 -0.023 0.000 1.049 248 K CA 1.633 57.892 56.287 -0.047 0.000 0.945 248 K CB -0.051 32.422 32.500 -0.045 0.000 0.724 248 K HN -0.037 nan 8.250 nan 0.000 0.440 249 N N -0.474 118.207 118.700 -0.032 0.000 2.270 249 N HA -0.002 4.740 4.740 0.003 0.000 0.181 249 N C 0.378 175.936 175.510 0.080 0.000 1.016 249 N CA 1.191 54.270 53.050 0.049 0.000 0.870 249 N CB 0.229 38.795 38.487 0.132 0.000 0.979 249 N HN 0.479 nan 8.380 nan 0.000 0.431 250 G N -0.596 108.243 108.800 0.065 0.000 2.750 250 G HA2 -0.241 3.721 3.960 0.003 0.000 0.228 250 G HA3 -0.241 3.721 3.960 0.003 0.000 0.228 250 G C -2.477 172.540 174.900 0.195 0.000 1.367 250 G CA -0.476 44.681 45.100 0.095 0.000 0.871 250 G HN 0.251 nan 8.290 nan 0.000 0.560 251 P HA 0.334 nan 4.420 nan 0.000 0.266 251 P C 0.030 177.396 177.300 0.111 0.000 1.195 251 P CA -0.334 62.853 63.100 0.145 0.000 0.768 251 P CB 0.578 32.323 31.700 0.075 0.000 0.838 252 L N 3.897 125.122 121.223 0.003 0.000 2.325 252 L HA 0.169 4.511 4.340 0.003 0.000 0.284 252 L C -0.003 176.827 176.870 -0.067 0.000 1.089 252 L CA -0.381 54.399 54.840 -0.101 0.000 0.836 252 L CB -0.657 41.101 42.059 -0.503 0.000 1.184 252 L HN 0.268 nan 8.230 nan 0.000 0.444 253 E N 3.061 123.254 120.200 -0.012 0.000 2.467 253 E HA 0.049 4.401 4.350 0.003 0.000 0.264 253 E C -0.115 176.476 176.600 -0.014 0.000 1.020 253 E CA -0.135 56.263 56.400 -0.003 0.000 0.945 253 E CB -0.097 29.612 29.700 0.014 0.000 0.942 253 E HN 0.356 nan 8.360 nan 0.000 0.449 254 V N 2.119 122.032 119.914 -0.002 0.000 2.599 254 V HA 0.179 4.300 4.120 0.003 0.000 0.300 254 V C 1.280 177.383 176.094 0.015 0.000 1.034 254 V CA 1.308 63.613 62.300 0.008 0.000 1.115 254 V CB -0.004 31.833 31.823 0.022 0.000 0.934 254 V HN 0.936 nan 8.190 nan 0.000 0.485 255 A N 3.401 126.231 122.820 0.016 0.000 3.396 255 A HA -0.141 4.181 4.320 0.003 0.000 0.267 255 A C 1.075 178.666 177.584 0.012 0.000 1.139 255 A CA 0.816 52.864 52.037 0.018 0.000 1.115 255 A CB -2.031 16.986 19.000 0.028 0.000 1.133 255 A HN 1.765 nan 8.150 nan 0.000 0.920 256 G N -1.242 107.559 108.800 0.002 0.000 2.503 256 G HA2 0.702 4.664 3.960 0.003 0.000 0.257 256 G HA3 0.702 4.664 3.960 0.003 0.000 0.257 256 G C -0.031 174.873 174.900 0.006 0.000 1.214 256 G CA 0.490 45.595 45.100 0.007 0.000 0.839 256 G HN 2.045 nan 8.290 nan 0.000 0.559 257 A N -0.165 122.674 122.820 0.032 0.000 2.498 257 A HA 0.975 5.297 4.320 0.003 0.000 0.298 257 A C -0.303 177.344 177.584 0.105 0.000 1.075 257 A CA -0.086 51.984 52.037 0.055 0.000 0.714 257 A CB 1.860 20.882 19.000 0.035 0.000 1.299 257 A HN 2.205 nan 8.150 nan 0.000 0.407 258 A N 0.418 123.354 122.820 0.193 0.000 2.574 258 A HA 0.710 5.031 4.320 0.003 0.000 0.297 258 A C -1.214 176.559 177.584 0.315 0.000 1.062 258 A CA -0.438 51.742 52.037 0.238 0.000 0.686 258 A CB 1.214 20.409 19.000 0.325 0.000 1.285 258 A HN 1.527 nan 8.150 nan 0.000 0.403 259 V N 1.640 121.685 119.914 0.218 0.000 2.547 259 V HA 0.753 4.874 4.120 0.003 0.000 0.299 259 V C 0.418 176.675 176.094 0.272 0.000 1.040 259 V CA -0.175 62.252 62.300 0.212 0.000 0.913 259 V CB 1.474 33.325 31.823 0.046 0.000 0.992 259 V HN 1.181 nan 8.190 nan 0.000 0.449 260 S N 2.571 118.479 115.700 0.347 0.000 2.566 260 S HA 0.872 5.344 4.470 0.003 0.000 0.298 260 S C -0.188 174.540 174.600 0.212 0.000 1.083 260 S CA -0.456 57.891 58.200 0.246 0.000 0.978 260 S CB 1.870 65.213 63.200 0.239 0.000 1.073 260 S HN 1.360 nan 8.310 nan 0.000 0.491 261 A N 0.981 123.796 122.820 -0.008 0.000 2.462 261 A HA 0.551 4.872 4.320 0.003 0.000 0.243 261 A C 1.013 178.358 177.584 -0.399 0.000 1.076 261 A CA -0.133 51.685 52.037 -0.366 0.000 0.773 261 A CB -0.572 18.008 19.000 -0.701 0.000 1.010 261 A HN 1.455 nan 8.150 nan 0.000 0.493 262 G N 2.215 110.789 108.800 -0.376 0.000 3.581 262 G HA2 0.317 4.278 3.960 0.003 0.000 0.255 262 G HA3 0.317 4.278 3.960 0.003 0.000 0.255 262 G C 0.151 175.014 174.900 -0.062 0.000 1.121 262 G CA -0.343 44.673 45.100 -0.140 0.000 1.739 262 G HN 0.781 nan 8.290 nan 0.000 0.646 263 H N 0.330 119.412 119.070 0.019 0.000 2.928 263 H HA 0.243 4.800 4.556 0.002 0.000 0.338 263 H C 1.534 176.892 175.328 0.051 0.000 1.047 263 H CA 0.798 56.852 56.048 0.011 0.000 1.435 263 H CB 1.129 30.901 29.762 0.017 0.000 1.428 263 H HN 0.474 nan 8.280 nan 0.000 0.590 264 G N 2.286 111.172 108.800 0.143 0.000 2.184 264 G HA2 -0.235 3.727 3.960 0.003 0.000 0.264 264 G HA3 -0.235 3.727 3.960 0.003 0.000 0.264 264 G C -0.022 174.884 174.900 0.010 0.000 0.975 264 G CA 0.306 45.449 45.100 0.072 0.000 0.642 264 G HN 0.512 nan 8.290 nan 0.000 0.536 265 L N -0.345 120.870 121.223 -0.013 0.000 2.354 265 L HA 0.491 4.833 4.340 0.003 0.000 0.264 265 L C -1.069 175.758 176.870 -0.072 0.000 1.008 265 L CA -2.248 52.547 54.840 -0.076 0.000 0.819 265 L CB 2.090 44.069 42.059 -0.132 0.000 1.339 265 L HN -0.154 nan 8.230 nan 0.000 0.420 266 P HA -0.103 nan 4.420 nan 0.000 0.217 266 P C 0.346 177.597 177.300 -0.082 0.000 1.150 266 P CA 0.652 63.707 63.100 -0.075 0.000 0.832 266 P CB 0.097 31.751 31.700 -0.076 0.000 0.787 267 A N 0.605 123.370 122.820 -0.092 0.000 2.498 267 A HA 0.032 4.354 4.320 0.003 0.000 0.239 267 A C 1.396 178.897 177.584 -0.139 0.000 1.068 267 A CA 0.086 52.071 52.037 -0.087 0.000 0.766 267 A CB 0.128 19.079 19.000 -0.082 0.000 1.003 267 A HN 0.069 nan 8.150 nan 0.000 0.497 268 K N 0.482 120.788 120.400 -0.156 0.000 2.116 268 K HA 0.109 4.430 4.320 0.003 0.000 0.203 268 K C -0.748 175.327 176.600 -0.875 0.000 1.052 268 K CA 1.057 57.091 56.287 -0.421 0.000 0.952 268 K CB 0.041 32.387 32.500 -0.256 0.000 0.729 268 K HN 0.644 nan 8.250 nan 0.000 0.446 269 F N -0.598 119.327 119.950 -0.042 0.000 2.613 269 F HA 0.327 4.854 4.527 0.001 0.000 0.310 269 F C -0.683 175.079 175.800 -0.064 0.000 1.085 269 F CA -1.309 56.664 58.000 -0.046 0.000 0.945 269 F CB 1.707 40.684 39.000 -0.038 0.000 1.298 269 F HN -0.448 nan 8.300 nan 0.000 0.455 270 V N 3.766 123.764 119.914 0.140 0.000 2.384 270 V HA 0.430 4.551 4.120 0.003 0.000 0.287 270 V C -0.229 175.784 176.094 -0.135 0.000 1.020 270 V CA -0.642 61.637 62.300 -0.035 0.000 0.850 270 V CB 1.662 33.491 31.823 0.009 0.000 0.987 270 V HN 0.519 nan 8.190 nan 0.000 0.436 271 I N 5.255 125.717 120.570 -0.180 0.000 2.307 271 I HA 0.376 4.548 4.170 0.003 0.000 0.289 271 I C -0.131 175.882 176.117 -0.173 0.000 1.021 271 I CA -0.433 60.794 61.300 -0.121 0.000 1.224 271 I CB 0.578 38.507 38.000 -0.119 0.000 1.376 271 I HN 0.578 nan 8.210 nan 0.000 0.470 272 H N 5.454 124.619 119.070 0.160 0.000 2.527 272 H HA 0.378 4.935 4.556 0.002 0.000 0.321 272 H C -0.333 174.993 175.328 -0.002 0.000 1.087 272 H CA -0.519 55.610 56.048 0.135 0.000 1.337 272 H CB 1.761 31.704 29.762 0.301 0.000 1.440 272 H HN 0.690 nan 8.280 nan 0.000 0.490 273 C N 2.443 121.750 119.300 0.013 0.000 2.802 273 C HA 0.470 4.931 4.460 0.003 0.000 0.307 273 C C 0.214 175.155 174.990 -0.081 0.000 1.222 273 C CA -1.111 57.892 59.018 -0.025 0.000 1.580 273 C CB 1.166 28.909 27.740 0.006 0.000 2.119 273 C HN 0.792 nan 8.230 nan 0.000 0.479 274 N N 1.679 120.334 118.700 -0.075 0.000 2.816 274 N HA 0.294 5.036 4.740 0.003 0.000 0.236 274 N C -0.217 175.282 175.510 -0.018 0.000 1.076 274 N CA 0.291 53.297 53.050 -0.074 0.000 0.902 274 N CB 1.164 39.589 38.487 -0.103 0.000 1.149 274 N HN 0.964 nan 8.380 nan 0.000 0.506 275 S N 3.706 119.405 115.700 -0.001 0.000 2.572 275 S HA 0.304 4.775 4.470 0.003 0.000 0.279 275 S C -2.118 172.532 174.600 0.084 0.000 1.341 275 S CA -0.840 57.374 58.200 0.024 0.000 1.043 275 S CB 0.289 63.489 63.200 -0.000 0.000 0.887 275 S HN 0.452 nan 8.310 nan 0.000 0.516 276 P HA 0.113 nan 4.420 nan 0.000 0.271 276 P C -0.766 176.748 177.300 0.357 0.000 1.233 276 P CA -0.380 62.850 63.100 0.217 0.000 0.789 276 P CB 0.268 32.132 31.700 0.274 0.000 0.951 277 V N 1.539 121.609 119.914 0.260 0.000 2.481 277 V HA 0.151 4.273 4.120 0.003 0.000 0.286 277 V C 0.626 176.814 176.094 0.157 0.000 1.042 277 V CA -0.844 61.607 62.300 0.252 0.000 0.928 277 V CB 1.021 32.920 31.823 0.128 0.000 0.986 277 V HN 0.649 nan 8.190 nan 0.000 0.462 278 W N 4.351 125.514 121.300 -0.229 0.000 2.314 278 W HA 0.281 4.943 4.660 0.002 0.000 0.339 278 W C 1.165 177.492 176.519 -0.319 0.000 1.293 278 W CA 1.132 58.084 57.345 -0.656 0.000 1.288 278 W CB 0.572 29.690 29.460 -0.570 0.000 1.186 278 W HN 0.966 nan 8.180 nan 0.000 0.566 279 G N 2.875 111.025 108.800 -1.084 0.000 2.320 279 G HA2 -0.275 3.687 3.960 0.003 0.000 0.242 279 G HA3 -0.275 3.687 3.960 0.003 0.000 0.242 279 G C 0.354 174.999 174.900 -0.426 0.000 1.033 279 G CA 0.268 44.874 45.100 -0.822 0.000 0.620 279 G HN 1.245 nan 8.290 nan 0.000 0.517 280 A N 0.411 123.070 122.820 -0.268 0.000 2.536 280 A HA 0.415 4.737 4.320 0.003 0.000 0.234 280 A C 0.503 178.002 177.584 -0.141 0.000 1.076 280 A CA 1.093 53.048 52.037 -0.137 0.000 0.769 280 A CB -0.014 18.960 19.000 -0.043 0.000 1.020 280 A HN 0.919 nan 8.150 nan 0.000 0.508 281 D N 0.228 120.574 120.400 -0.091 0.000 2.425 281 D HA 0.177 4.819 4.640 0.003 0.000 0.247 281 D C 0.314 176.584 176.300 -0.050 0.000 1.147 281 D CA 0.766 54.718 54.000 -0.079 0.000 0.879 281 D CB 0.041 40.809 40.800 -0.053 0.000 1.179 281 D HN 0.531 nan 8.370 nan 0.000 0.456 282 K N 1.898 122.267 120.400 -0.052 0.000 3.088 282 K HA -0.268 4.054 4.320 0.003 0.000 0.273 282 K C 1.445 178.065 176.600 0.034 0.000 1.111 282 K CA 0.738 57.019 56.287 -0.010 0.000 0.803 282 K CB -2.543 29.960 32.500 0.006 0.000 1.226 282 K HN 0.685 nan 8.250 nan 0.000 0.485 283 C N -1.210 118.097 119.300 0.013 0.000 2.411 283 C HA -0.122 4.340 4.460 0.003 0.000 0.279 283 C C 2.107 177.310 174.990 0.354 0.000 1.288 283 C CA 1.170 60.283 59.018 0.158 0.000 1.764 283 C CB -0.425 27.326 27.740 0.018 0.000 1.974 283 C HN 0.492 nan 8.230 nan 0.000 0.498 284 E N 1.436 121.798 120.200 0.270 0.000 2.072 284 E HA -0.107 4.244 4.350 0.003 0.000 0.191 284 E C 2.117 178.826 176.600 0.182 0.000 0.985 284 E CA 1.616 58.218 56.400 0.338 0.000 0.801 284 E CB -0.357 29.497 29.700 0.256 0.000 0.750 284 E HN 0.739 nan 8.360 nan 0.000 0.452 285 E N 0.446 120.715 120.200 0.114 0.000 2.150 285 E HA -0.101 4.251 4.350 0.003 0.000 0.193 285 E C 1.971 178.611 176.600 0.067 0.000 0.985 285 E CA 0.580 57.022 56.400 0.069 0.000 0.814 285 E CB -0.040 29.688 29.700 0.046 0.000 0.752 285 E HN 0.204 nan 8.360 nan 0.000 0.466 286 L N 0.408 121.687 121.223 0.093 0.000 2.093 286 L HA -0.147 4.195 4.340 0.003 0.000 0.208 286 L C 2.370 179.278 176.870 0.065 0.000 1.085 286 L CA 0.322 55.210 54.840 0.081 0.000 0.755 286 L CB -0.204 41.914 42.059 0.099 0.000 0.904 286 L HN 0.203 nan 8.230 nan 0.000 0.435 287 L N -0.087 121.183 121.223 0.078 0.000 2.027 287 L HA -0.169 4.172 4.340 0.003 0.000 0.206 287 L C 2.390 179.225 176.870 -0.058 0.000 1.074 287 L CA 1.709 56.514 54.840 -0.059 0.000 0.745 287 L CB -0.495 41.398 42.059 -0.276 0.000 0.898 287 L HN 0.194 nan 8.230 nan 0.000 0.433 288 E N -0.246 119.941 120.200 -0.022 0.000 2.070 288 E HA -0.337 4.015 4.350 0.003 0.000 0.197 288 E C 2.171 178.761 176.600 -0.016 0.000 1.004 288 E CA 1.788 58.171 56.400 -0.029 0.000 0.805 288 E CB -0.271 29.426 29.700 -0.005 0.000 0.744 288 E HN 0.469 nan 8.360 nan 0.000 0.451 289 K N 0.448 120.853 120.400 0.008 0.000 2.063 289 K HA -0.159 4.163 4.320 0.003 0.000 0.208 289 K C 2.169 178.776 176.600 0.010 0.000 1.048 289 K CA 1.764 58.061 56.287 0.016 0.000 0.928 289 K CB -0.050 32.465 32.500 0.026 0.000 0.713 289 K HN 0.036 nan 8.250 nan 0.000 0.442 290 T N 0.667 115.225 114.554 0.007 0.000 2.665 290 T HA -0.153 4.199 4.350 0.003 0.000 0.268 290 T C 1.863 176.580 174.700 0.029 0.000 1.035 290 T CA 1.666 63.774 62.100 0.013 0.000 1.151 290 T CB -0.257 68.613 68.868 0.003 0.000 0.862 290 T HN 0.014 nan 8.240 nan 0.000 0.438 291 V N 1.421 121.338 119.914 0.006 0.000 2.295 291 V HA -0.173 3.949 4.120 0.003 0.000 0.246 291 V C 2.470 178.541 176.094 -0.037 0.000 1.049 291 V CA 1.614 63.924 62.300 0.017 0.000 1.024 291 V CB -0.488 31.255 31.823 -0.133 0.000 0.648 291 V HN 0.474 nan 8.190 nan 0.000 0.447 292 K N 0.059 120.417 120.400 -0.070 0.000 2.097 292 K HA -0.159 4.163 4.320 0.003 0.000 0.206 292 K C 2.030 178.574 176.600 -0.094 0.000 1.049 292 K CA 1.415 57.637 56.287 -0.109 0.000 0.933 292 K CB -0.297 32.227 32.500 0.039 0.000 0.717 292 K HN 0.415 nan 8.250 nan 0.000 0.442 293 N N 0.881 119.566 118.700 -0.024 0.000 2.166 293 N HA -0.128 4.614 4.740 0.003 0.000 0.186 293 N C 1.849 177.338 175.510 -0.034 0.000 1.019 293 N CA 0.949 53.995 53.050 -0.007 0.000 0.856 293 N CB -0.542 37.953 38.487 0.014 0.000 0.993 293 N HN 0.189 nan 8.380 nan 0.000 0.426 294 C N 0.919 120.204 119.300 -0.025 0.000 2.413 294 C HA -0.035 4.427 4.460 0.003 0.000 0.277 294 C C 2.829 177.747 174.990 -0.120 0.000 1.228 294 C CA 0.319 59.309 59.018 -0.046 0.000 1.731 294 C CB -1.238 26.525 27.740 0.039 0.000 2.042 294 C HN 0.415 nan 8.230 nan 0.000 0.468 295 L N 1.155 122.250 121.223 -0.213 0.000 2.042 295 L HA -0.181 4.160 4.340 0.003 0.000 0.210 295 L C 2.884 179.567 176.870 -0.312 0.000 1.076 295 L CA 1.744 56.319 54.840 -0.442 0.000 0.749 295 L CB -0.871 40.475 42.059 -1.189 0.000 0.893 295 L HN 0.360 nan 8.230 nan 0.000 0.432 296 A N 0.016 122.714 122.820 -0.203 0.000 1.933 296 A HA -0.148 4.173 4.320 0.003 0.000 0.218 296 A C 2.276 179.870 177.584 0.015 0.000 1.175 296 A CA 1.389 53.463 52.037 0.061 0.000 0.628 296 A CB -0.652 18.419 19.000 0.119 0.000 0.814 296 A HN 0.363 nan 8.150 nan 0.000 0.444 297 L N -0.947 120.253 121.223 -0.038 0.000 2.093 297 L HA -0.169 4.172 4.340 0.003 0.000 0.208 297 L C 3.085 179.892 176.870 -0.106 0.000 1.085 297 L CA 0.928 55.729 54.840 -0.066 0.000 0.755 297 L CB -0.490 41.532 42.059 -0.063 0.000 0.904 297 L HN 0.451 nan 8.230 nan 0.000 0.435 298 A N -0.358 122.409 122.820 -0.089 0.000 1.902 298 A HA -0.226 4.095 4.320 0.003 0.000 0.217 298 A C 1.959 179.528 177.584 -0.025 0.000 1.181 298 A CA 1.876 53.870 52.037 -0.072 0.000 0.623 298 A CB -0.440 18.532 19.000 -0.047 0.000 0.818 298 A HN 0.327 nan 8.150 nan 0.000 0.443 299 D N -0.512 119.908 120.400 0.032 0.000 2.178 299 D HA -0.117 4.525 4.640 0.003 0.000 0.202 299 D C 1.522 177.843 176.300 0.034 0.000 0.974 299 D CA 1.437 55.488 54.000 0.086 0.000 0.841 299 D CB -0.348 40.572 40.800 0.201 0.000 0.953 299 D HN 0.524 nan 8.370 nan 0.000 0.478 300 D N 0.349 120.748 120.400 -0.002 0.000 2.182 300 D HA -0.140 4.502 4.640 0.003 0.000 0.201 300 D C 1.308 177.560 176.300 -0.080 0.000 0.986 300 D CA 1.049 55.028 54.000 -0.035 0.000 0.847 300 D CB 0.241 41.008 40.800 -0.055 0.000 0.942 300 D HN -0.103 nan 8.370 nan 0.000 0.467 301 K N 0.411 120.727 120.400 -0.141 0.000 2.417 301 K HA 0.088 4.409 4.320 0.003 0.000 0.196 301 K C 0.077 176.652 176.600 -0.041 0.000 1.023 301 K CA 0.013 56.195 56.287 -0.175 0.000 1.122 301 K CB 0.232 32.459 32.500 -0.454 0.000 0.850 301 K HN 0.245 nan 8.250 nan 0.000 0.521 302 K N 0.924 121.320 120.400 -0.007 0.000 3.071 302 K HA -0.177 4.144 4.320 0.003 0.000 0.265 302 K C -0.234 176.393 176.600 0.047 0.000 1.060 302 K CA 0.331 56.636 56.287 0.031 0.000 0.767 302 K CB -2.070 30.449 32.500 0.032 0.000 1.241 302 K HN 0.162 nan 8.250 nan 0.000 0.486 303 L N 0.479 121.729 121.223 0.045 0.000 2.436 303 L HA 0.149 4.490 4.340 0.003 0.000 0.265 303 L C 1.492 178.400 176.870 0.063 0.000 1.168 303 L CA -0.142 54.738 54.840 0.067 0.000 0.815 303 L CB 0.569 42.671 42.059 0.071 0.000 1.109 303 L HN 0.127 nan 8.230 nan 0.000 0.462 304 K N 0.278 120.711 120.400 0.056 0.000 2.355 304 K HA 0.149 4.471 4.320 0.003 0.000 0.198 304 K C -0.272 176.344 176.600 0.026 0.000 1.039 304 K CA 0.066 56.375 56.287 0.038 0.000 1.075 304 K CB 0.694 33.210 32.500 0.026 0.000 0.870 304 K HN 0.716 nan 8.250 nan 0.000 0.540 305 S N 0.233 115.958 115.700 0.042 0.000 2.537 305 S HA 0.589 5.061 4.470 0.003 0.000 0.270 305 S C -1.070 173.556 174.600 0.044 0.000 1.142 305 S CA -0.961 57.257 58.200 0.030 0.000 0.870 305 S CB 1.861 65.116 63.200 0.091 0.000 1.112 305 S HN 0.165 nan 8.310 nan 0.000 0.466 306 I N 0.946 121.527 120.570 0.018 0.000 2.722 306 I HA 0.786 4.957 4.170 0.003 0.000 0.295 306 I C -1.402 174.712 176.117 -0.005 0.000 1.161 306 I CA -0.941 60.337 61.300 -0.037 0.000 1.032 306 I CB 1.984 39.914 38.000 -0.117 0.000 1.244 306 I HN 1.087 nan 8.210 nan 0.000 0.421 307 A N 6.547 129.326 122.820 -0.069 0.000 2.330 307 A HA 0.768 5.090 4.320 0.003 0.000 0.313 307 A C -1.660 175.822 177.584 -0.170 0.000 1.124 307 A CA -0.277 51.770 52.037 0.018 0.000 0.774 307 A CB 0.595 19.639 19.000 0.073 0.000 1.198 307 A HN 0.541 nan 8.150 nan 0.000 0.465 308 F N 3.855 123.770 119.950 -0.057 0.000 2.469 308 F HA 0.582 5.111 4.527 0.003 0.000 0.332 308 F C -1.799 174.011 175.800 0.017 0.000 1.103 308 F CA -1.844 56.157 58.000 0.002 0.000 0.979 308 F CB 2.400 41.443 39.000 0.072 0.000 1.137 308 F HN 0.402 nan 8.300 nan 0.000 0.463 309 P HA 0.099 nan 4.420 nan 0.000 0.306 309 P C -0.666 176.716 177.300 0.137 0.000 1.309 309 P CA -0.575 62.598 63.100 0.120 0.000 0.759 309 P CB 0.930 32.709 31.700 0.131 0.000 1.314 310 S N -0.628 115.104 115.700 0.053 0.000 2.510 310 S HA 0.314 4.786 4.470 0.003 0.000 0.279 310 S C 0.015 174.678 174.600 0.105 0.000 1.284 310 S CA -0.345 57.893 58.200 0.063 0.000 1.059 310 S CB -1.330 61.892 63.200 0.037 0.000 0.901 310 S HN 0.178 nan 8.310 nan 0.000 0.491 311 I N 3.679 124.308 120.570 0.099 0.000 2.693 311 I HA 0.554 4.726 4.170 0.003 0.000 0.303 311 I C 1.319 177.404 176.117 -0.054 0.000 1.025 311 I CA -0.099 61.229 61.300 0.048 0.000 1.086 311 I CB 1.803 39.843 38.000 0.067 0.000 1.268 311 I HN 0.876 nan 8.210 nan 0.000 0.440 312 G N 3.189 111.940 108.800 -0.081 0.000 2.990 312 G HA2 -0.322 3.639 3.960 0.003 0.000 0.225 312 G HA3 -0.322 3.639 3.960 0.003 0.000 0.225 312 G C 0.397 175.355 174.900 0.096 0.000 1.304 312 G CA 0.360 45.341 45.100 -0.198 0.000 0.816 312 G HN 0.843 nan 8.290 nan 0.000 0.528 313 S N 0.796 116.526 115.700 0.051 0.000 2.624 313 S HA 0.700 5.171 4.470 0.003 0.000 0.263 313 S C 1.466 176.117 174.600 0.085 0.000 1.287 313 S CA 1.057 59.305 58.200 0.081 0.000 0.990 313 S CB 1.508 64.728 63.200 0.033 0.000 0.950 313 S HN 2.653 nan 8.310 nan 0.000 0.561 314 G N 2.218 111.059 108.800 0.067 0.000 2.527 314 G HA2 -0.342 3.620 3.960 0.003 0.000 0.262 314 G HA3 -0.342 3.620 3.960 0.003 0.000 0.262 314 G C 0.660 175.612 174.900 0.086 0.000 1.153 314 G CA 0.457 45.601 45.100 0.072 0.000 0.954 314 G HN 1.163 nan 8.290 nan 0.000 0.552 315 R N 0.619 121.174 120.500 0.093 0.000 2.120 315 R HA 0.043 4.385 4.340 0.003 0.000 0.234 315 R C 1.814 178.183 176.300 0.115 0.000 1.123 315 R CA 2.133 58.287 56.100 0.091 0.000 0.975 315 R CB -0.483 29.869 30.300 0.087 0.000 0.866 315 R HN 0.383 nan 8.270 nan 0.000 0.446 316 N N -0.155 118.638 118.700 0.155 0.000 2.461 316 N HA 0.096 4.838 4.740 0.003 0.000 0.188 316 N C 0.813 176.509 175.510 0.310 0.000 1.134 316 N CA 1.087 54.277 53.050 0.233 0.000 0.878 316 N CB 1.023 39.669 38.487 0.265 0.000 0.972 316 N HN 0.571 nan 8.380 nan 0.000 0.456 317 G N -0.659 108.268 108.800 0.212 0.000 2.217 317 G HA2 -0.282 3.679 3.960 0.003 0.000 0.246 317 G HA3 -0.282 3.679 3.960 0.003 0.000 0.246 317 G C 0.029 174.879 174.900 -0.084 0.000 0.990 317 G CA -0.389 44.788 45.100 0.130 0.000 0.627 317 G HN 0.229 nan 8.290 nan 0.000 0.522 318 F N 2.753 122.594 119.950 -0.182 0.000 2.572 318 F HA 0.412 4.940 4.527 0.003 0.000 0.370 318 F C -1.190 174.246 175.800 -0.607 0.000 1.103 318 F CA -1.425 56.214 58.000 -0.600 0.000 1.286 318 F CB 0.297 39.125 39.000 -0.286 0.000 1.105 318 F HN -0.092 nan 8.300 nan 0.000 0.583 319 P HA -0.000 nan 4.420 nan 0.000 0.266 319 P C 0.216 177.395 177.300 -0.202 0.000 1.195 319 P CA 0.051 62.920 63.100 -0.384 0.000 0.768 319 P CB 0.590 32.036 31.700 -0.422 0.000 0.838 320 K N 1.595 121.921 120.400 -0.123 0.000 2.063 320 K HA -0.225 4.097 4.320 0.003 0.000 0.208 320 K C 1.928 178.456 176.600 -0.120 0.000 1.048 320 K CA 1.298 57.540 56.287 -0.076 0.000 0.928 320 K CB -0.192 32.289 32.500 -0.033 0.000 0.713 320 K HN 0.498 nan 8.250 nan 0.000 0.442 321 Q N 0.797 120.517 119.800 -0.133 0.000 2.119 321 Q HA -0.122 4.220 4.340 0.003 0.000 0.201 321 Q C 1.760 177.659 176.000 -0.168 0.000 0.972 321 Q CA 1.795 57.503 55.803 -0.159 0.000 0.847 321 Q CB -0.135 28.531 28.738 -0.120 0.000 0.903 321 Q HN 0.274 nan 8.270 nan 0.000 0.433 322 T N 1.219 115.688 114.554 -0.141 0.000 2.652 322 T HA -0.121 4.231 4.350 0.003 0.000 0.267 322 T C 1.848 176.509 174.700 -0.064 0.000 1.039 322 T CA 1.851 63.901 62.100 -0.084 0.000 1.153 322 T CB -0.479 68.309 68.868 -0.132 0.000 0.863 322 T HN 0.466 nan 8.240 nan 0.000 0.428 323 A N 1.515 124.283 122.820 -0.086 0.000 1.908 323 A HA 0.096 4.417 4.320 0.003 0.000 0.218 323 A C 2.660 180.081 177.584 -0.271 0.000 1.181 323 A CA 2.010 53.936 52.037 -0.186 0.000 0.627 323 A CB -1.194 17.695 19.000 -0.184 0.000 0.818 323 A HN 0.522 nan 8.150 nan 0.000 0.445 324 A N -0.747 121.845 122.820 -0.381 0.000 1.877 324 A HA -0.232 4.090 4.320 0.003 0.000 0.216 324 A C 2.208 179.455 177.584 -0.562 0.000 1.186 324 A CA 2.006 53.571 52.037 -0.787 0.000 0.620 324 A CB -0.684 17.657 19.000 -1.099 0.000 0.822 324 A HN 0.671 nan 8.150 nan 0.000 0.443 325 Q N -0.274 119.312 119.800 -0.356 0.000 2.061 325 Q HA -0.168 4.173 4.340 0.003 0.000 0.204 325 Q C 1.940 177.827 176.000 -0.189 0.000 0.984 325 Q CA 1.979 57.639 55.803 -0.238 0.000 0.846 325 Q CB -0.336 28.314 28.738 -0.146 0.000 0.902 325 Q HN 0.663 nan 8.270 nan 0.000 0.421 326 L N -0.078 121.052 121.223 -0.154 0.000 2.056 326 L HA -0.170 4.172 4.340 0.003 0.000 0.207 326 L C 2.411 179.189 176.870 -0.154 0.000 1.078 326 L CA 0.934 55.707 54.840 -0.111 0.000 0.749 326 L CB -0.362 41.661 42.059 -0.061 0.000 0.901 326 L HN 0.329 nan 8.230 nan 0.000 0.433 327 I N -0.437 120.001 120.570 -0.221 0.000 2.202 327 I HA -0.294 3.878 4.170 0.003 0.000 0.242 327 I C 2.358 178.345 176.117 -0.217 0.000 1.091 327 I CA 1.344 62.504 61.300 -0.234 0.000 1.368 327 I CB -0.166 37.692 38.000 -0.236 0.000 1.058 327 I HN 0.187 nan 8.210 nan 0.000 0.410 328 L N 0.434 121.506 121.223 -0.251 0.000 2.109 328 L HA -0.179 4.163 4.340 0.003 0.000 0.207 328 L C 2.578 179.381 176.870 -0.113 0.000 1.086 328 L CA 1.151 55.879 54.840 -0.186 0.000 0.760 328 L CB -0.483 41.418 42.059 -0.264 0.000 0.910 328 L HN 0.187 nan 8.230 nan 0.000 0.437 329 K N 0.620 120.949 120.400 -0.118 0.000 2.032 329 K HA -0.211 4.111 4.320 0.003 0.000 0.209 329 K C 2.151 178.718 176.600 -0.055 0.000 1.048 329 K CA 1.515 57.759 56.287 -0.071 0.000 0.927 329 K CB -0.144 32.317 32.500 -0.064 0.000 0.712 329 K HN 0.241 nan 8.250 nan 0.000 0.441 330 A N 1.098 123.871 122.820 -0.077 0.000 1.908 330 A HA -0.145 4.176 4.320 0.003 0.000 0.218 330 A C 2.128 179.659 177.584 -0.090 0.000 1.181 330 A CA 1.674 53.669 52.037 -0.070 0.000 0.627 330 A CB -0.600 18.343 19.000 -0.094 0.000 0.818 330 A HN 0.382 nan 8.150 nan 0.000 0.445 331 I N -0.964 119.526 120.570 -0.135 0.000 2.202 331 I HA -0.202 3.970 4.170 0.003 0.000 0.242 331 I C 2.857 178.901 176.117 -0.121 0.000 1.091 331 I CA 1.448 62.621 61.300 -0.212 0.000 1.368 331 I CB -0.233 37.708 38.000 -0.098 0.000 1.058 331 I HN 0.407 nan 8.210 nan 0.000 0.410 332 S N -0.150 115.561 115.700 0.018 0.000 2.356 332 S HA -0.249 4.222 4.470 0.003 0.000 0.223 332 S C 2.314 176.966 174.600 0.086 0.000 1.032 332 S CA 2.112 60.372 58.200 0.100 0.000 1.005 332 S CB -0.386 62.840 63.200 0.044 0.000 0.867 332 S HN 0.474 nan 8.310 nan 0.000 0.449 333 S N -0.578 115.143 115.700 0.035 0.000 2.359 333 S HA -0.197 4.274 4.470 0.003 0.000 0.224 333 S C 1.727 176.352 174.600 0.041 0.000 1.035 333 S CA 1.741 59.961 58.200 0.033 0.000 1.018 333 S CB -0.883 62.328 63.200 0.019 0.000 0.876 333 S HN 0.746 nan 8.310 nan 0.000 0.448 334 Y N 0.926 121.148 120.300 -0.129 0.000 2.128 334 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 334 Y C 1.794 177.640 175.900 -0.089 0.000 1.154 334 Y CA 2.153 60.149 58.100 -0.173 0.000 1.149 334 Y CB -0.674 37.575 38.460 -0.352 0.000 0.976 334 Y HN 0.324 nan 8.280 nan 0.000 0.505 335 F N -0.702 119.345 119.950 0.161 0.000 2.134 335 F HA -0.207 4.321 4.527 0.002 0.000 0.299 335 F C 2.510 178.287 175.800 -0.039 0.000 1.097 335 F CA 1.337 59.366 58.000 0.048 0.000 1.264 335 F CB -1.387 37.681 39.000 0.114 0.000 1.001 335 F HN -0.095 nan 8.300 nan 0.000 0.479 336 V N -1.056 118.959 119.914 0.168 0.000 2.392 336 V HA -0.282 3.840 4.120 0.003 0.000 0.249 336 V C 2.245 178.348 176.094 0.015 0.000 1.059 336 V CA 2.197 64.547 62.300 0.083 0.000 1.051 336 V CB -0.827 31.037 31.823 0.068 0.000 0.658 336 V HN 0.285 nan 8.190 nan 0.000 0.455 337 S N -1.220 114.454 115.700 -0.043 0.000 2.527 337 S HA -0.004 4.468 4.470 0.003 0.000 0.222 337 S C 0.965 175.470 174.600 -0.157 0.000 0.985 337 S CA 0.673 58.817 58.200 -0.093 0.000 0.921 337 S CB 0.099 63.232 63.200 -0.111 0.000 0.772 337 S HN 0.660 nan 8.310 nan 0.000 0.529 338 T N 2.277 116.703 114.554 -0.213 0.000 3.410 338 T HA 0.291 4.642 4.350 0.003 0.000 0.328 338 T C 0.736 175.381 174.700 -0.091 0.000 1.567 338 T CA -0.373 61.566 62.100 -0.269 0.000 1.626 338 T CB 0.617 69.031 68.868 -0.756 0.000 0.939 338 T HN 0.069 nan 8.240 nan 0.000 0.656 339 M N 1.132 120.707 119.600 -0.042 0.000 2.460 339 M HA -0.034 4.447 4.480 0.003 0.000 0.263 339 M C 2.337 178.641 176.300 0.007 0.000 1.071 339 M CA 1.005 56.304 55.300 -0.002 0.000 1.096 339 M CB -0.900 31.698 32.600 -0.003 0.000 1.408 339 M HN 0.582 nan 8.290 nan 0.000 0.463 340 S N -1.238 114.461 115.700 -0.001 0.000 2.522 340 S HA 0.011 4.483 4.470 0.003 0.000 0.227 340 S C 1.103 175.734 174.600 0.051 0.000 0.986 340 S CA -0.100 58.111 58.200 0.017 0.000 0.929 340 S CB -0.362 62.844 63.200 0.010 0.000 0.769 340 S HN 0.361 nan 8.310 nan 0.000 0.529 341 S N 2.218 117.969 115.700 0.085 0.000 2.563 341 S HA 0.142 4.614 4.470 0.003 0.000 0.294 341 S C 1.214 175.897 174.600 0.137 0.000 1.279 341 S CA 0.160 58.477 58.200 0.195 0.000 1.069 341 S CB 0.395 63.847 63.200 0.421 0.000 0.828 341 S HN 0.630 nan 8.310 nan 0.000 0.497 342 S N 4.531 120.313 115.700 0.137 0.000 2.535 342 S HA 0.264 4.736 4.470 0.003 0.000 0.214 342 S C 0.481 175.123 174.600 0.070 0.000 0.980 342 S CA -0.376 57.870 58.200 0.078 0.000 0.907 342 S CB -0.307 62.933 63.200 0.066 0.000 0.790 342 S HN 0.697 nan 8.310 nan 0.000 0.510 343 I N 2.735 123.388 120.570 0.138 0.000 2.517 343 I HA 0.160 4.331 4.170 0.003 0.000 0.285 343 I C 1.122 177.214 176.117 -0.041 0.000 1.106 343 I CA -0.298 61.076 61.300 0.122 0.000 1.402 343 I CB 0.786 38.986 38.000 0.332 0.000 1.399 343 I HN 0.068 nan 8.210 nan 0.000 0.535 344 K N 3.639 123.999 120.400 -0.067 0.000 2.335 344 K HA 0.211 4.533 4.320 0.003 0.000 0.195 344 K C 0.124 176.627 176.600 -0.162 0.000 1.058 344 K CA 0.571 56.778 56.287 -0.133 0.000 0.988 344 K CB 0.612 33.063 32.500 -0.081 0.000 0.880 344 K HN 0.517 nan 8.250 nan 0.000 0.513 345 T N 1.184 115.643 114.554 -0.159 0.000 2.879 345 T HA 0.400 4.752 4.350 0.003 0.000 0.290 345 T C -0.836 173.667 174.700 -0.329 0.000 0.993 345 T CA -0.546 61.376 62.100 -0.296 0.000 0.975 345 T CB 2.631 71.250 68.868 -0.415 0.000 0.981 345 T HN -0.315 nan 8.240 nan 0.000 0.439 346 V N 3.984 123.692 119.914 -0.343 0.000 2.409 346 V HA 0.437 4.559 4.120 0.003 0.000 0.291 346 V C -1.085 174.637 176.094 -0.619 0.000 1.020 346 V CA -0.944 61.157 62.300 -0.332 0.000 0.848 346 V CB 0.735 32.471 31.823 -0.145 0.000 0.990 346 V HN 0.836 nan 8.190 nan 0.000 0.430 347 Y N 4.085 124.218 120.300 -0.279 0.000 2.323 347 Y HA 0.602 5.154 4.550 0.002 0.000 0.331 347 Y C -0.264 175.322 175.900 -0.523 0.000 1.092 347 Y CA -0.517 57.412 58.100 -0.286 0.000 1.150 347 Y CB 1.347 39.760 38.460 -0.078 0.000 1.200 347 Y HN 0.521 nan 8.280 nan 0.000 0.472 348 F N 2.148 122.181 119.950 0.138 0.000 2.375 348 F HA 0.422 4.951 4.527 0.003 0.000 0.361 348 F C -0.533 175.158 175.800 -0.181 0.000 1.117 348 F CA -1.197 56.764 58.000 -0.065 0.000 1.037 348 F CB 0.950 39.779 39.000 -0.284 0.000 1.192 348 F HN 0.074 nan 8.300 nan 0.000 0.452 349 V N 5.905 125.776 119.914 -0.072 0.000 2.334 349 V HA 0.386 4.508 4.120 0.003 0.000 0.267 349 V C 0.011 175.775 176.094 -0.550 0.000 1.040 349 V CA -0.395 61.730 62.300 -0.292 0.000 0.866 349 V CB 0.458 32.163 31.823 -0.198 0.000 1.019 349 V HN 0.570 nan 8.190 nan 0.000 0.468 350 L N 3.816 124.621 121.223 -0.697 0.000 2.354 350 L HA 0.611 4.953 4.340 0.003 0.000 0.264 350 L C 0.009 176.368 176.870 -0.852 0.000 1.008 350 L CA -0.404 54.043 54.840 -0.656 0.000 0.819 350 L CB 2.195 44.022 42.059 -0.388 0.000 1.339 350 L HN 0.396 nan 8.230 nan 0.000 0.420 351 F N -1.206 118.718 119.950 -0.043 0.000 2.619 351 F HA 0.078 4.606 4.527 0.002 0.000 0.281 351 F C 1.001 176.787 175.800 -0.023 0.000 1.065 351 F CA -0.511 57.469 58.000 -0.032 0.000 1.304 351 F CB 0.316 39.303 39.000 -0.022 0.000 1.059 351 F HN 0.458 nan 8.300 nan 0.000 0.648 352 D N -0.034 120.451 120.400 0.142 0.000 2.210 352 D HA 0.094 4.736 4.640 0.003 0.000 0.249 352 D C 0.739 177.063 176.300 0.041 0.000 1.062 352 D CA 0.084 54.137 54.000 0.088 0.000 0.891 352 D CB 1.994 42.840 40.800 0.077 0.000 1.186 352 D HN -0.066 nan 8.370 nan 0.000 0.432 353 S N 1.587 117.308 115.700 0.035 0.000 2.370 353 S HA -0.224 4.248 4.470 0.003 0.000 0.226 353 S C 1.587 176.197 174.600 0.017 0.000 1.033 353 S CA 1.299 59.511 58.200 0.019 0.000 1.011 353 S CB -0.260 62.951 63.200 0.018 0.000 0.852 353 S HN 0.755 nan 8.310 nan 0.000 0.457 354 E N 1.111 121.323 120.200 0.020 0.000 2.077 354 E HA -0.141 4.211 4.350 0.003 0.000 0.193 354 E C 1.964 178.581 176.600 0.029 0.000 0.989 354 E CA 1.359 57.769 56.400 0.017 0.000 0.800 354 E CB -0.108 29.599 29.700 0.012 0.000 0.746 354 E HN 0.390 nan 8.360 nan 0.000 0.452 355 S N 0.504 116.229 115.700 0.043 0.000 2.368 355 S HA -0.150 4.321 4.470 0.003 0.000 0.225 355 S C 1.950 176.618 174.600 0.114 0.000 1.030 355 S CA 1.166 59.421 58.200 0.090 0.000 0.999 355 S CB -0.243 62.995 63.200 0.064 0.000 0.844 355 S HN 0.288 nan 8.310 nan 0.000 0.459 356 I N 1.426 122.013 120.570 0.028 0.000 2.127 356 I HA -0.181 3.991 4.170 0.003 0.000 0.241 356 I C 2.734 178.876 176.117 0.042 0.000 1.075 356 I CA 1.337 62.642 61.300 0.007 0.000 1.334 356 I CB -0.896 37.088 38.000 -0.026 0.000 1.040 356 I HN 0.380 nan 8.210 nan 0.000 0.405 357 G N 0.870 109.685 108.800 0.025 0.000 2.418 357 G HA2 -0.207 3.754 3.960 0.003 0.000 0.217 357 G HA3 -0.207 3.754 3.960 0.003 0.000 0.217 357 G C 1.706 176.609 174.900 0.006 0.000 1.158 357 G CA 0.697 45.803 45.100 0.012 0.000 0.771 357 G HN 0.316 nan 8.290 nan 0.000 0.545 358 I N -0.849 119.728 120.570 0.011 0.000 2.142 358 I HA -0.184 3.988 4.170 0.003 0.000 0.240 358 I C 2.474 178.536 176.117 -0.093 0.000 1.078 358 I CA 1.099 62.372 61.300 -0.045 0.000 1.343 358 I CB -0.257 37.710 38.000 -0.056 0.000 1.046 358 I HN 0.115 nan 8.210 nan 0.000 0.405 359 Y N 0.112 120.321 120.300 -0.152 0.000 2.181 359 Y HA -0.226 4.325 4.550 0.003 0.000 0.288 359 Y C 2.531 178.329 175.900 -0.171 0.000 1.146 359 Y CA 1.450 59.415 58.100 -0.225 0.000 1.164 359 Y CB -0.606 37.685 38.460 -0.282 0.000 0.982 359 Y HN -0.095 nan 8.280 nan 0.000 0.515 360 V N -0.052 119.892 119.914 0.050 0.000 2.287 360 V HA -0.358 3.763 4.120 0.003 0.000 0.248 360 V C 2.086 178.164 176.094 -0.026 0.000 1.053 360 V CA 2.164 64.472 62.300 0.013 0.000 1.027 360 V CB -0.616 31.217 31.823 0.016 0.000 0.646 360 V HN 0.460 nan 8.190 nan 0.000 0.447 361 Q N -0.914 118.861 119.800 -0.043 0.000 2.124 361 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 361 Q C 2.326 178.273 176.000 -0.089 0.000 0.977 361 Q CA 1.320 57.088 55.803 -0.058 0.000 0.850 361 Q CB -0.111 28.592 28.738 -0.059 0.000 0.901 361 Q HN 0.576 nan 8.270 nan 0.000 0.429 362 E N 0.281 120.396 120.200 -0.141 0.000 2.112 362 E HA -0.066 4.286 4.350 0.003 0.000 0.190 362 E C 1.913 178.421 176.600 -0.154 0.000 0.979 362 E CA 0.821 57.111 56.400 -0.184 0.000 0.814 362 E CB -0.054 29.459 29.700 -0.312 0.000 0.762 362 E HN 0.434 nan 8.360 nan 0.000 0.460 363 M N 0.227 119.747 119.600 -0.132 0.000 2.159 363 M HA -0.101 4.381 4.480 0.003 0.000 0.263 363 M C 2.274 178.538 176.300 -0.060 0.000 1.063 363 M CA 1.368 56.621 55.300 -0.079 0.000 1.110 363 M CB -0.283 32.305 32.600 -0.019 0.000 1.374 363 M HN 0.018 nan 8.290 nan 0.000 0.411 364 A N 0.433 123.222 122.820 -0.053 0.000 2.070 364 A HA -0.154 4.168 4.320 0.003 0.000 0.220 364 A C 1.951 179.503 177.584 -0.054 0.000 1.159 364 A CA 1.427 53.438 52.037 -0.044 0.000 0.656 364 A CB -0.520 18.460 19.000 -0.032 0.000 0.800 364 A HN 0.464 nan 8.150 nan 0.000 0.453 365 K N -0.603 119.758 120.400 -0.066 0.000 2.486 365 K HA 0.176 4.498 4.320 0.003 0.000 0.194 365 K C -0.190 176.365 176.600 -0.075 0.000 1.033 365 K CA 0.078 56.327 56.287 -0.064 0.000 1.004 365 K CB -0.150 32.309 32.500 -0.068 0.000 0.798 365 K HN 0.457 nan 8.250 nan 0.000 0.495 366 L N 1.021 122.189 121.223 -0.092 0.000 2.357 366 L HA 0.266 4.608 4.340 0.003 0.000 0.273 366 L C -0.447 176.299 176.870 -0.208 0.000 1.080 366 L CA -0.477 54.292 54.840 -0.118 0.000 0.803 366 L CB 1.155 43.158 42.059 -0.093 0.000 1.174 366 L HN -0.016 nan 8.230 nan 0.000 0.443 367 D N 0.000 120.214 120.400 -0.311 0.000 6.856 367 D HA 0.000 4.642 4.640 0.003 0.000 0.175 367 D CA 0.000 53.539 54.000 -0.768 0.000 0.868 367 D CB 0.000 40.196 40.800 -1.007 0.000 0.688 367 D HN 0.000 nan 8.370 nan 0.000 0.683