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 1y2j_1_B DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.540 176.600 -0.101 0.000 1.382 163 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 163 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 164 D N 2.745 123.056 120.400 -0.150 0.000 2.177 164 D HA -0.335 4.303 4.640 -0.005 0.000 0.189 164 D C 1.308 177.446 176.300 -0.270 0.000 1.002 164 D CA 2.073 55.940 54.000 -0.222 0.000 0.845 164 D CB -0.402 40.206 40.800 -0.319 0.000 0.960 164 D HN 0.580 nan 8.370 nan 0.000 0.447 165 H N -0.529 118.350 119.070 -0.317 0.000 2.352 165 H HA -0.061 4.493 4.556 -0.004 0.000 0.299 165 H C 2.288 177.338 175.328 -0.464 0.000 1.097 165 H CA 1.323 57.029 56.048 -0.570 0.000 1.311 165 H CB -0.517 28.484 29.762 -1.269 0.000 1.377 165 H HN 0.204 nan 8.280 nan 0.000 0.504 166 L N 0.885 121.996 121.223 -0.187 0.000 2.056 166 L HA -0.037 4.300 4.340 -0.005 0.000 0.207 166 L C 2.552 179.425 176.870 0.005 0.000 1.078 166 L CA 1.746 56.581 54.840 -0.008 0.000 0.749 166 L CB -0.744 41.342 42.059 0.044 0.000 0.901 166 L HN 0.157 nan 8.230 nan 0.000 0.433 167 A N 0.145 122.950 122.820 -0.026 0.000 1.933 167 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 167 A C 2.388 179.969 177.584 -0.004 0.000 1.175 167 A CA 1.964 53.996 52.037 -0.009 0.000 0.628 167 A CB -0.702 18.284 19.000 -0.024 0.000 0.814 167 A HN 0.629 nan 8.150 nan 0.000 0.444 168 K N -0.419 119.966 120.400 -0.025 0.000 2.148 168 K HA -0.160 4.158 4.320 -0.005 0.000 0.204 168 K C 1.640 178.258 176.600 0.030 0.000 1.050 168 K CA 1.809 58.093 56.287 -0.006 0.000 0.942 168 K CB -0.120 32.365 32.500 -0.024 0.000 0.724 168 K HN 0.304 nan 8.250 nan 0.000 0.446 169 E N 0.817 121.046 120.200 0.050 0.000 2.371 169 E HA 0.056 4.403 4.350 -0.005 0.000 0.194 169 E C 1.521 178.167 176.600 0.075 0.000 1.012 169 E CA 0.375 56.829 56.400 0.089 0.000 0.860 169 E CB 0.061 29.859 29.700 0.163 0.000 0.811 169 E HN 0.398 nan 8.360 nan 0.000 0.502 170 L N 0.449 121.709 121.223 0.061 0.000 2.591 170 L HA 0.097 4.434 4.340 -0.005 0.000 0.228 170 L C 1.539 178.443 176.870 0.056 0.000 1.133 170 L CA 0.331 55.207 54.840 0.059 0.000 0.880 170 L CB -0.085 42.007 42.059 0.055 0.000 1.033 170 L HN 0.130 nan 8.230 nan 0.000 0.450 171 E N 0.244 120.474 120.200 0.049 0.000 2.265 171 E HA -0.172 4.175 4.350 -0.005 0.000 0.196 171 E C 0.426 177.062 176.600 0.060 0.000 0.996 171 E CA 0.759 57.188 56.400 0.048 0.000 0.832 171 E CB 0.107 29.830 29.700 0.038 0.000 0.756 171 E HN 0.469 nan 8.360 nan 0.000 0.491 172 D N 0.248 120.688 120.400 0.067 0.000 2.388 172 D HA 0.012 4.650 4.640 -0.005 0.000 0.221 172 D C 1.411 177.765 176.300 0.091 0.000 1.133 172 D CA -0.072 53.973 54.000 0.075 0.000 0.831 172 D CB 0.328 41.170 40.800 0.070 0.000 0.962 172 D HN 0.080 nan 8.370 nan 0.000 0.502 173 L N 0.787 122.071 121.223 0.102 0.000 2.187 173 L HA -0.155 4.182 4.340 -0.005 0.000 0.213 173 L C 1.184 178.183 176.870 0.216 0.000 1.100 173 L CA 1.542 56.467 54.840 0.143 0.000 0.765 173 L CB -0.067 42.069 42.059 0.129 0.000 0.904 173 L HN -0.086 nan 8.230 nan 0.000 0.437 174 N N -1.026 117.772 118.700 0.162 0.000 2.356 174 N HA 0.052 4.789 4.740 -0.005 0.000 0.178 174 N C 0.140 175.705 175.510 0.092 0.000 1.075 174 N CA 0.315 53.429 53.050 0.106 0.000 0.889 174 N CB 0.150 38.691 38.487 0.090 0.000 0.999 174 N HN 0.386 nan 8.380 nan 0.000 0.464 175 K N -0.244 120.225 120.400 0.115 0.000 2.126 175 K HA 0.056 4.373 4.320 -0.005 0.000 0.257 175 K C 0.555 177.277 176.600 0.205 0.000 1.007 175 K CA -0.594 55.782 56.287 0.150 0.000 0.928 175 K CB 1.423 33.996 32.500 0.122 0.000 1.013 175 K HN 0.136 nan 8.250 nan 0.000 0.473 176 W N 1.609 122.923 121.300 0.024 0.000 2.584 176 W HA -0.008 4.649 4.660 -0.005 0.000 0.264 176 W C 0.829 177.366 176.519 0.029 0.000 1.264 176 W CA 1.028 58.385 57.345 0.019 0.000 1.306 176 W CB 0.348 29.808 29.460 -0.001 0.000 1.110 176 W HN 0.808 nan 8.180 nan 0.000 0.606 177 G N 1.495 110.394 108.800 0.165 0.000 3.210 177 G HA2 0.046 4.003 3.960 -0.005 0.000 0.220 177 G HA3 0.046 4.003 3.960 -0.005 0.000 0.220 177 G C 0.059 174.987 174.900 0.047 0.000 1.200 177 G CA -0.473 44.680 45.100 0.088 0.000 0.834 177 G HN 0.087 nan 8.290 nan 0.000 0.524 178 L N 0.693 121.927 121.223 0.018 0.000 2.455 178 L HA 0.244 4.581 4.340 -0.005 0.000 0.272 178 L C -0.072 176.807 176.870 0.014 0.000 1.174 178 L CA -0.423 54.430 54.840 0.022 0.000 0.869 178 L CB 0.686 42.752 42.059 0.013 0.000 1.130 178 L HN -0.028 nan 8.230 nan 0.000 0.474 179 N N 4.782 123.508 118.700 0.044 0.000 2.645 179 N HA 0.033 4.771 4.740 -0.005 0.000 0.233 179 N C 0.770 176.289 175.510 0.015 0.000 1.058 179 N CA -0.146 52.942 53.050 0.065 0.000 0.942 179 N CB 0.633 39.176 38.487 0.093 0.000 1.210 179 N HN 0.784 nan 8.380 nan 0.000 0.512 180 I N 3.460 123.986 120.570 -0.075 0.000 2.454 180 I HA -0.107 4.060 4.170 -0.005 0.000 0.254 180 I C 1.111 177.067 176.117 -0.269 0.000 1.156 180 I CA 1.126 62.320 61.300 -0.177 0.000 1.433 180 I CB -0.172 37.696 38.000 -0.220 0.000 1.082 180 I HN 0.388 nan 8.210 nan 0.000 0.432 181 F N 0.563 120.433 119.950 -0.134 0.000 2.134 181 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 181 F C 2.301 177.973 175.800 -0.213 0.000 1.097 181 F CA 1.488 59.360 58.000 -0.214 0.000 1.264 181 F CB -1.141 37.692 39.000 -0.278 0.000 1.001 181 F HN 0.147 nan 8.300 nan 0.000 0.479 182 N N 0.198 118.894 118.700 -0.008 0.000 2.142 182 N HA -0.140 4.597 4.740 -0.005 0.000 0.186 182 N C 2.224 177.654 175.510 -0.132 0.000 1.023 182 N CA 1.462 54.429 53.050 -0.138 0.000 0.852 182 N CB -0.785 37.729 38.487 0.046 0.000 0.998 182 N HN 0.303 nan 8.380 nan 0.000 0.424 183 V N -0.330 119.580 119.914 -0.006 0.000 2.427 183 V HA -0.016 4.101 4.120 -0.005 0.000 0.248 183 V C 2.027 178.100 176.094 -0.034 0.000 1.051 183 V CA 1.799 64.124 62.300 0.042 0.000 1.048 183 V CB -0.985 30.858 31.823 0.034 0.000 0.666 183 V HN 0.210 nan 8.190 nan 0.000 0.456 184 A N 0.840 123.602 122.820 -0.097 0.000 1.948 184 A HA -0.031 4.286 4.320 -0.005 0.000 0.220 184 A C 2.358 179.879 177.584 -0.104 0.000 1.177 184 A CA 2.256 54.232 52.037 -0.102 0.000 0.636 184 A CB -1.451 17.474 19.000 -0.124 0.000 0.815 184 A HN 0.802 nan 8.150 nan 0.000 0.449 185 G N -2.486 106.198 108.800 -0.193 0.000 2.459 185 G HA2 0.040 3.997 3.960 -0.005 0.000 0.213 185 G HA3 0.040 3.997 3.960 -0.005 0.000 0.213 185 G C 1.103 175.905 174.900 -0.163 0.000 1.155 185 G CA 0.584 45.549 45.100 -0.225 0.000 0.811 185 G HN 0.505 nan 8.290 nan 0.000 0.534 186 Y N 1.675 121.946 120.300 -0.048 0.000 2.502 186 Y HA 0.207 4.755 4.550 -0.004 0.000 0.295 186 Y C 1.665 177.492 175.900 -0.122 0.000 1.193 186 Y CA -0.195 57.866 58.100 -0.064 0.000 1.295 186 Y CB -0.031 38.420 38.460 -0.015 0.000 1.059 186 Y HN 0.224 nan 8.280 nan 0.000 0.514 187 S N -1.772 113.923 115.700 -0.008 0.000 2.740 187 S HA 0.162 4.630 4.470 -0.005 0.000 0.244 187 S C -0.532 174.049 174.600 -0.031 0.000 1.101 187 S CA -0.585 57.581 58.200 -0.057 0.000 1.123 187 S CB -0.777 62.421 63.200 -0.004 0.000 1.012 187 S HN 0.381 nan 8.310 nan 0.000 0.491 188 H N 1.719 120.802 119.070 0.022 0.000 2.484 188 H HA -0.186 4.367 4.556 -0.005 0.000 0.321 188 H C 0.334 175.652 175.328 -0.017 0.000 1.065 188 H CA 1.106 57.155 56.048 0.002 0.000 1.118 188 H CB -2.250 27.514 29.762 0.003 0.000 1.511 188 H HN 0.826 nan 8.280 nan 0.000 0.403 189 N N -0.247 118.492 118.700 0.065 0.000 2.725 189 N HA -0.208 4.529 4.740 -0.005 0.000 0.251 189 N C -0.500 175.007 175.510 -0.005 0.000 1.031 189 N CA 0.844 53.901 53.050 0.011 0.000 0.720 189 N CB -0.127 38.366 38.487 0.009 0.000 0.930 189 N HN 0.376 nan 8.380 nan 0.000 0.543 190 R N -0.771 119.722 120.500 -0.011 0.000 2.886 190 R HA 0.222 4.559 4.340 -0.005 0.000 0.306 190 R C -1.949 174.322 176.300 -0.049 0.000 1.300 190 R CA -1.304 54.778 56.100 -0.030 0.000 1.441 190 R CB 0.393 30.684 30.300 -0.015 0.000 1.328 190 R HN 0.261 nan 8.270 nan 0.000 0.629 191 P HA -0.149 nan 4.420 nan 0.000 0.217 191 P C 1.356 178.599 177.300 -0.095 0.000 1.150 191 P CA 0.512 63.561 63.100 -0.085 0.000 0.832 191 P CB 0.481 32.105 31.700 -0.126 0.000 0.787 192 L N -0.137 121.004 121.223 -0.137 0.000 2.027 192 L HA 0.007 4.344 4.340 -0.005 0.000 0.206 192 L C 1.103 177.913 176.870 -0.101 0.000 1.074 192 L CA 1.704 56.450 54.840 -0.156 0.000 0.745 192 L CB -1.695 40.216 42.059 -0.247 0.000 0.898 192 L HN -0.093 nan 8.230 nan 0.000 0.433 196 M N -0.406 119.267 119.600 0.122 0.000 2.098 196 M HA -0.048 4.430 4.480 -0.005 0.000 0.262 196 M C 2.196 178.706 176.300 0.351 0.000 1.072 196 M CA 1.924 57.343 55.300 0.199 0.000 1.133 196 M CB -1.226 31.421 32.600 0.078 0.000 1.344 196 M HN 0.375 nan 8.290 nan 0.000 0.414 197 Y N 1.353 121.821 120.300 0.279 0.000 2.151 197 Y HA -0.249 4.298 4.550 -0.005 0.000 0.284 197 Y C 2.363 178.348 175.900 0.141 0.000 1.166 197 Y CA 2.133 60.395 58.100 0.270 0.000 1.163 197 Y CB -0.575 38.010 38.460 0.208 0.000 0.974 197 Y HN 0.241 nan 8.280 nan 0.000 0.511 198 A N -0.357 122.535 122.820 0.121 0.000 1.969 198 A HA -0.112 4.206 4.320 -0.005 0.000 0.218 198 A C 2.281 179.833 177.584 -0.054 0.000 1.169 198 A CA 1.732 53.765 52.037 -0.006 0.000 0.635 198 A CB -0.980 18.050 19.000 0.049 0.000 0.810 198 A HN 0.538 nan 8.150 nan 0.000 0.445 199 I N -2.048 118.517 120.570 -0.009 0.000 2.439 199 I HA -0.146 4.021 4.170 -0.005 0.000 0.251 199 I C 2.039 178.120 176.117 -0.060 0.000 1.139 199 I CA 0.832 62.024 61.300 -0.180 0.000 1.438 199 I CB -0.209 37.713 38.000 -0.130 0.000 1.085 199 I HN 0.251 nan 8.210 nan 0.000 0.427 200 F N 1.012 120.853 119.950 -0.181 0.000 2.206 200 F HA -0.156 4.368 4.527 -0.005 0.000 0.298 200 F C 2.635 178.279 175.800 -0.260 0.000 1.090 200 F CA 1.321 59.186 58.000 -0.226 0.000 1.323 200 F CB -0.605 38.153 39.000 -0.404 0.000 1.028 200 F HN 0.061 nan 8.300 nan 0.000 0.492 201 Q N -0.396 119.304 119.800 -0.167 0.000 2.083 201 Q HA -0.226 4.111 4.340 -0.005 0.000 0.198 201 Q C 2.094 178.017 176.000 -0.129 0.000 0.969 201 Q CA 1.584 57.260 55.803 -0.211 0.000 0.838 201 Q CB -0.278 28.269 28.738 -0.319 0.000 0.900 201 Q HN 0.376 nan 8.270 nan 0.000 0.436 202 E N 1.050 121.184 120.200 -0.110 0.000 2.204 202 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 202 E C 1.425 178.005 176.600 -0.033 0.000 0.990 202 E CA 1.131 57.498 56.400 -0.055 0.000 0.821 202 E CB 0.127 29.807 29.700 -0.034 0.000 0.750 202 E HN 0.113 nan 8.360 nan 0.000 0.477 203 R N -0.268 120.188 120.500 -0.074 0.000 2.334 203 R HA 0.058 4.395 4.340 -0.005 0.000 0.216 203 R C -0.002 176.248 176.300 -0.082 0.000 0.905 203 R CA 0.590 56.655 56.100 -0.059 0.000 1.064 203 R CB 0.364 30.607 30.300 -0.096 0.000 1.046 203 R HN 0.104 nan 8.270 nan 0.000 0.508 204 D N -0.124 120.220 120.400 -0.093 0.000 3.059 204 D HA -0.199 4.438 4.640 -0.005 0.000 0.220 204 D C 0.644 176.889 176.300 -0.091 0.000 1.169 204 D CA 0.652 54.600 54.000 -0.087 0.000 0.902 204 D CB -1.056 39.702 40.800 -0.070 0.000 1.116 204 D HN 0.255 nan 8.370 nan 0.000 0.417 205 L N -0.419 120.731 121.223 -0.122 0.000 2.265 205 L HA -0.131 4.207 4.340 -0.005 0.000 0.215 205 L C 2.502 179.416 176.870 0.074 0.000 1.117 205 L CA 0.725 55.531 54.840 -0.056 0.000 0.782 205 L CB -0.228 41.618 42.059 -0.354 0.000 0.914 205 L HN 0.235 nan 8.230 nan 0.000 0.441 206 L N -0.542 120.686 121.223 0.009 0.000 2.072 206 L HA -0.175 4.162 4.340 -0.005 0.000 0.205 206 L C 2.398 179.285 176.870 0.029 0.000 1.079 206 L CA 1.309 56.165 54.840 0.026 0.000 0.752 206 L CB -0.325 41.703 42.059 -0.053 0.000 0.906 206 L HN 0.173 nan 8.230 nan 0.000 0.436 207 K N -0.944 119.446 120.400 -0.017 0.000 2.296 207 K HA -0.007 4.310 4.320 -0.005 0.000 0.200 207 K C 1.787 178.344 176.600 -0.072 0.000 1.048 207 K CA 0.968 57.236 56.287 -0.031 0.000 0.966 207 K CB 0.024 32.499 32.500 -0.042 0.000 0.754 207 K HN 0.153 nan 8.250 nan 0.000 0.466 208 T N -0.043 114.435 114.554 -0.127 0.000 3.088 208 T HA 0.062 4.410 4.350 -0.005 0.000 0.259 208 T C 0.257 174.628 174.700 -0.548 0.000 1.122 208 T CA 0.726 62.618 62.100 -0.347 0.000 1.095 208 T CB 0.080 68.679 68.868 -0.450 0.000 0.930 208 T HN 0.061 nan 8.240 nan 0.000 0.508 209 F N 0.615 120.565 119.950 0.000 0.000 2.859 209 F HA 0.380 4.904 4.527 -0.004 0.000 0.324 209 F C 0.199 176.017 175.800 0.031 0.000 1.158 209 F CA -1.108 56.908 58.000 0.028 0.000 1.147 209 F CB 0.132 39.168 39.000 0.060 0.000 1.137 209 F HN -0.184 nan 8.300 nan 0.000 0.516 210 R N 1.172 121.753 120.500 0.134 0.000 3.022 210 R HA -0.189 4.148 4.340 -0.005 0.000 0.248 210 R C -1.022 175.338 176.300 0.100 0.000 0.874 210 R CA 0.475 56.628 56.100 0.088 0.000 0.626 210 R CB -2.265 28.074 30.300 0.065 0.000 1.255 210 R HN 0.326 nan 8.270 nan 0.000 0.496 211 I N 1.164 121.795 120.570 0.101 0.000 2.354 211 I HA 0.143 4.310 4.170 -0.005 0.000 0.286 211 I C 0.753 176.915 176.117 0.074 0.000 1.007 211 I CA -0.697 60.654 61.300 0.085 0.000 1.167 211 I CB 1.724 39.782 38.000 0.098 0.000 1.320 211 I HN 0.344 nan 8.210 nan 0.000 0.458 212 S N 3.318 119.058 115.700 0.066 0.000 2.549 212 S HA 0.100 4.567 4.470 -0.005 0.000 0.286 212 S C 1.163 175.834 174.600 0.118 0.000 1.314 212 S CA -0.618 57.623 58.200 0.069 0.000 1.062 212 S CB 1.388 64.610 63.200 0.036 0.000 0.865 212 S HN 0.634 nan 8.310 nan 0.000 0.498 213 S N 2.407 118.188 115.700 0.135 0.000 2.374 213 S HA -0.162 4.305 4.470 -0.005 0.000 0.227 213 S C 1.331 176.028 174.600 0.161 0.000 1.037 213 S CA 1.837 60.162 58.200 0.208 0.000 1.024 213 S CB -0.637 62.687 63.200 0.206 0.000 0.861 213 S HN 0.854 nan 8.310 nan 0.000 0.456 214 D N 1.015 121.474 120.400 0.097 0.000 2.103 214 D HA -0.091 4.546 4.640 -0.005 0.000 0.190 214 D C 2.181 178.542 176.300 0.102 0.000 0.997 214 D CA 1.697 55.741 54.000 0.074 0.000 0.833 214 D CB -0.900 39.920 40.800 0.034 0.000 0.961 214 D HN 0.321 nan 8.370 nan 0.000 0.447 215 T N 0.048 114.654 114.554 0.087 0.000 2.759 215 T HA -0.166 4.181 4.350 -0.005 0.000 0.269 215 T C 1.718 176.505 174.700 0.144 0.000 1.042 215 T CA 0.822 62.979 62.100 0.096 0.000 1.140 215 T CB -0.447 68.442 68.868 0.034 0.000 0.864 215 T HN 0.116 nan 8.240 nan 0.000 0.455 216 F N 1.493 121.453 119.950 0.017 0.000 2.128 216 F HA 0.016 4.541 4.527 -0.004 0.000 0.295 216 F C 1.960 177.784 175.800 0.040 0.000 1.100 216 F CA 0.749 58.755 58.000 0.009 0.000 1.260 216 F CB -0.259 38.752 39.000 0.018 0.000 1.009 216 F HN -0.023 nan 8.300 nan 0.000 0.476 217 I N 0.277 120.912 120.570 0.108 0.000 2.179 217 I HA -0.278 3.890 4.170 -0.005 0.000 0.242 217 I C 2.358 178.430 176.117 -0.074 0.000 1.088 217 I CA 1.769 63.036 61.300 -0.056 0.000 1.357 217 I CB -1.897 36.054 38.000 -0.081 0.000 1.051 217 I HN 0.152 nan 8.210 nan 0.000 0.409 218 T N 0.368 114.928 114.554 0.010 0.000 2.699 218 T HA -0.265 4.082 4.350 -0.005 0.000 0.268 218 T C 1.844 176.538 174.700 -0.010 0.000 1.036 218 T CA 1.794 63.909 62.100 0.026 0.000 1.147 218 T CB -0.551 68.401 68.868 0.141 0.000 0.862 218 T HN 0.364 nan 8.240 nan 0.000 0.446 219 Y N 1.021 121.238 120.300 -0.138 0.000 2.184 219 Y HA -0.052 4.495 4.550 -0.004 0.000 0.290 219 Y C 2.260 178.031 175.900 -0.216 0.000 1.129 219 Y CA 1.137 59.131 58.100 -0.177 0.000 1.144 219 Y CB -0.269 38.043 38.460 -0.247 0.000 0.995 219 Y HN 0.007 nan 8.280 nan 0.000 0.513 220 M N -0.226 119.151 119.600 -0.372 0.000 2.229 220 M HA -0.193 4.284 4.480 -0.005 0.000 0.264 220 M C 2.157 178.285 176.300 -0.286 0.000 1.063 220 M CA 1.511 56.564 55.300 -0.411 0.000 1.114 220 M CB -1.025 31.314 32.600 -0.435 0.000 1.387 220 M HN 0.452 nan 8.290 nan 0.000 0.420 221 M N -0.960 118.514 119.600 -0.210 0.000 2.175 221 M HA -0.158 4.319 4.480 -0.005 0.000 0.264 221 M C 1.839 178.071 176.300 -0.113 0.000 1.063 221 M CA 1.496 56.718 55.300 -0.130 0.000 1.119 221 M CB -0.560 31.983 32.600 -0.094 0.000 1.377 221 M HN 0.228 nan 8.290 nan 0.000 0.415 222 T N 0.853 115.312 114.554 -0.159 0.000 2.857 222 T HA -0.087 4.260 4.350 -0.005 0.000 0.266 222 T C 1.655 176.323 174.700 -0.053 0.000 1.048 222 T CA 0.868 62.913 62.100 -0.091 0.000 1.139 222 T CB -0.222 68.564 68.868 -0.136 0.000 0.874 222 T HN 0.228 nan 8.240 nan 0.000 0.455 223 L N 1.629 122.664 121.223 -0.312 0.000 2.027 223 L HA 0.020 4.357 4.340 -0.005 0.000 0.206 223 L C 2.445 179.349 176.870 0.058 0.000 1.074 223 L CA 1.917 56.597 54.840 -0.266 0.000 0.745 223 L CB -0.641 41.146 42.059 -0.454 0.000 0.898 223 L HN 0.249 nan 8.230 nan 0.000 0.433 224 E N -0.869 119.341 120.200 0.017 0.000 2.153 224 E HA -0.244 4.103 4.350 -0.005 0.000 0.194 224 E C 1.432 178.112 176.600 0.133 0.000 0.988 224 E CA 1.439 57.892 56.400 0.088 0.000 0.811 224 E CB -0.056 29.616 29.700 -0.047 0.000 0.746 224 E HN 0.534 nan 8.360 nan 0.000 0.466 225 D N -0.669 119.776 120.400 0.075 0.000 2.312 225 D HA -0.082 4.555 4.640 -0.005 0.000 0.211 225 D C 0.703 176.983 176.300 -0.033 0.000 0.964 225 D CA 0.789 54.797 54.000 0.013 0.000 0.877 225 D CB -0.094 40.675 40.800 -0.053 0.000 0.924 225 D HN 0.379 nan 8.370 nan 0.000 0.515 226 H N -1.646 117.433 119.070 0.014 0.000 2.526 226 H HA 0.144 4.697 4.556 -0.005 0.000 0.274 226 H C -0.465 174.774 175.328 -0.148 0.000 0.999 226 H CA 0.062 56.085 56.048 -0.042 0.000 1.157 226 H CB -0.082 29.602 29.762 -0.128 0.000 1.407 226 H HN 0.082 nan 8.280 nan 0.000 0.568 227 Y N 1.033 121.344 120.300 0.018 0.000 2.417 227 Y HA 0.146 4.693 4.550 -0.005 0.000 0.336 227 Y C 0.076 175.997 175.900 0.036 0.000 0.961 227 Y CA -0.876 57.195 58.100 -0.047 0.000 1.215 227 Y CB 0.072 38.508 38.460 -0.040 0.000 1.120 227 Y HN 0.282 nan 8.280 nan 0.000 0.499 228 H N 1.442 120.609 119.070 0.162 0.000 3.187 228 H HA -0.064 4.489 4.556 -0.005 0.000 0.286 228 H C 1.101 176.486 175.328 0.095 0.000 0.944 228 H CA 0.256 56.367 56.048 0.106 0.000 1.429 228 H CB 0.722 30.541 29.762 0.096 0.000 1.483 228 H HN 0.781 nan 8.280 nan 0.000 0.555 229 S N 2.276 118.084 115.700 0.180 0.000 2.423 229 S HA -0.194 4.273 4.470 -0.005 0.000 0.231 229 S C 1.515 176.164 174.600 0.081 0.000 1.014 229 S CA 1.053 59.312 58.200 0.098 0.000 0.965 229 S CB 0.083 63.314 63.200 0.053 0.000 0.785 229 S HN 0.829 nan 8.310 nan 0.000 0.495 230 D N 1.369 121.820 120.400 0.085 0.000 2.277 230 D HA 0.003 4.640 4.640 -0.005 0.000 0.208 230 D C 0.516 176.862 176.300 0.077 0.000 0.962 230 D CA 0.188 54.221 54.000 0.054 0.000 0.865 230 D CB -0.371 40.439 40.800 0.017 0.000 0.939 230 D HN 0.267 nan 8.370 nan 0.000 0.510 231 V N 1.344 121.338 119.914 0.134 0.000 2.614 231 V HA 0.256 4.374 4.120 -0.005 0.000 0.291 231 V C 1.523 177.677 176.094 0.100 0.000 1.049 231 V CA 0.153 62.536 62.300 0.139 0.000 1.038 231 V CB 1.287 33.243 31.823 0.221 0.000 0.980 231 V HN 0.253 nan 8.190 nan 0.000 0.481 232 A N 3.922 126.784 122.820 0.071 0.000 1.970 232 A HA -0.080 4.238 4.320 -0.005 0.000 0.216 232 A C 1.713 179.345 177.584 0.079 0.000 1.170 232 A CA 1.319 53.386 52.037 0.051 0.000 0.645 232 A CB -0.216 18.794 19.000 0.017 0.000 0.816 232 A HN 0.943 nan 8.150 nan 0.000 0.447 233 Y N -1.398 118.849 120.300 -0.087 0.000 2.594 233 Y HA 0.226 4.774 4.550 -0.004 0.000 0.283 233 Y C 1.172 176.923 175.900 -0.250 0.000 1.140 233 Y CA 0.472 58.468 58.100 -0.173 0.000 1.261 233 Y CB 0.267 38.492 38.460 -0.391 0.000 1.358 233 Y HN 0.354 nan 8.280 nan 0.000 0.513 234 H N 1.882 120.918 119.070 -0.057 0.000 3.109 234 H HA 0.145 4.699 4.556 -0.005 0.000 0.298 234 H C -0.542 174.819 175.328 0.055 0.000 1.248 234 H CA -0.022 55.942 56.048 -0.140 0.000 1.204 234 H CB -0.923 28.578 29.762 -0.435 0.000 1.367 234 H HN 0.447 nan 8.280 nan 0.000 0.592 235 N N -1.703 117.058 118.700 0.102 0.000 2.725 235 N HA 0.056 4.793 4.740 -0.005 0.000 0.312 235 N C 1.258 176.707 175.510 -0.102 0.000 1.295 235 N CA -0.229 52.898 53.050 0.128 0.000 0.914 235 N CB 0.431 38.958 38.487 0.068 0.000 1.177 235 N HN 0.012 nan 8.380 nan 0.000 0.601 236 S N -1.041 114.514 115.700 -0.243 0.000 2.474 236 S HA -0.101 4.366 4.470 -0.005 0.000 0.235 236 S C 1.454 175.816 174.600 -0.396 0.000 0.997 236 S CA 0.332 58.166 58.200 -0.609 0.000 0.949 236 S CB -0.571 62.400 63.200 -0.383 0.000 0.766 236 S HN 0.511 nan 8.310 nan 0.000 0.517 237 L N 0.892 121.985 121.223 -0.218 0.000 2.291 237 L HA 0.124 4.461 4.340 -0.005 0.000 0.214 237 L C 2.301 179.124 176.870 -0.078 0.000 1.120 237 L CA 1.608 56.352 54.840 -0.161 0.000 0.799 237 L CB -0.445 41.525 42.059 -0.148 0.000 0.925 237 L HN 0.523 nan 8.230 nan 0.000 0.446 238 H N -1.030 117.899 119.070 -0.235 0.000 2.448 238 H HA 0.164 4.718 4.556 -0.004 0.000 0.292 238 H C 2.005 177.153 175.328 -0.302 0.000 1.035 238 H CA 1.051 56.867 56.048 -0.386 0.000 1.349 238 H CB 0.146 29.543 29.762 -0.609 0.000 1.425 238 H HN 0.318 nan 8.280 nan 0.000 0.539 239 A N 1.177 123.710 122.820 -0.478 0.000 1.855 239 A HA 0.018 4.335 4.320 -0.005 0.000 0.215 239 A C 2.623 179.984 177.584 -0.372 0.000 1.191 239 A CA 1.593 53.370 52.037 -0.433 0.000 0.613 239 A CB -1.439 17.165 19.000 -0.661 0.000 0.829 239 A HN 0.570 nan 8.150 nan 0.000 0.442 240 A N 0.064 122.678 122.820 -0.344 0.000 1.948 240 A HA -0.281 4.036 4.320 -0.005 0.000 0.220 240 A C 1.802 179.258 177.584 -0.213 0.000 1.177 240 A CA 2.482 54.378 52.037 -0.236 0.000 0.636 240 A CB -0.771 18.104 19.000 -0.208 0.000 0.815 240 A HN 0.663 nan 8.150 nan 0.000 0.449 241 D N -1.306 118.933 120.400 -0.268 0.000 2.194 241 D HA -0.043 4.594 4.640 -0.005 0.000 0.204 241 D C 1.602 177.702 176.300 -0.333 0.000 0.964 241 D CA 1.135 54.971 54.000 -0.274 0.000 0.846 241 D CB 0.043 40.678 40.800 -0.275 0.000 0.962 241 D HN 0.138 nan 8.370 nan 0.000 0.490 242 V N 0.528 120.195 119.914 -0.410 0.000 2.488 242 V HA -0.047 4.070 4.120 -0.005 0.000 0.246 242 V C 2.522 178.468 176.094 -0.247 0.000 1.046 242 V CA 1.414 63.488 62.300 -0.377 0.000 1.053 242 V CB -0.570 30.925 31.823 -0.547 0.000 0.679 242 V HN 0.353 nan 8.190 nan 0.000 0.458 243 A N -0.693 122.005 122.820 -0.204 0.000 1.858 243 A HA -0.270 4.048 4.320 -0.005 0.000 0.216 243 A C 2.256 179.836 177.584 -0.006 0.000 1.190 243 A CA 1.967 53.954 52.037 -0.083 0.000 0.617 243 A CB -0.565 18.398 19.000 -0.061 0.000 0.827 243 A HN 0.477 nan 8.150 nan 0.000 0.443 244 Q N 0.069 119.847 119.800 -0.037 0.000 2.046 244 Q HA -0.130 4.207 4.340 -0.005 0.000 0.200 244 Q C 2.345 178.364 176.000 0.030 0.000 0.975 244 Q CA 1.981 57.804 55.803 0.033 0.000 0.836 244 Q CB -0.326 28.398 28.738 -0.023 0.000 0.896 244 Q HN 0.576 nan 8.270 nan 0.000 0.428 245 S N 0.123 115.753 115.700 -0.117 0.000 2.387 245 S HA -0.136 4.332 4.470 -0.005 0.000 0.230 245 S C 1.956 176.626 174.600 0.116 0.000 1.035 245 S CA 1.706 59.813 58.200 -0.155 0.000 1.014 245 S CB -0.384 62.621 63.200 -0.325 0.000 0.836 245 S HN 0.464 nan 8.310 nan 0.000 0.466 246 T N 0.380 114.966 114.554 0.055 0.000 2.777 246 T HA -0.128 4.219 4.350 -0.005 0.000 0.266 246 T C 1.721 176.504 174.700 0.138 0.000 1.040 246 T CA 1.635 63.777 62.100 0.071 0.000 1.141 246 T CB -0.392 68.478 68.868 0.002 0.000 0.868 246 T HN 0.644 nan 8.240 nan 0.000 0.444 247 H N 0.716 119.830 119.070 0.073 0.000 2.456 247 H HA 0.053 4.606 4.556 -0.005 0.000 0.296 247 H C 1.796 177.199 175.328 0.125 0.000 1.079 247 H CA 1.028 57.128 56.048 0.086 0.000 1.322 247 H CB -0.412 29.397 29.762 0.078 0.000 1.388 247 H HN 0.167 nan 8.280 nan 0.000 0.538 248 V N 0.202 120.099 119.914 -0.027 0.000 2.446 248 V HA -0.122 3.995 4.120 -0.005 0.000 0.244 248 V C 2.598 178.759 176.094 0.111 0.000 1.039 248 V CA 1.328 63.623 62.300 -0.007 0.000 1.045 248 V CB -0.433 31.555 31.823 0.275 0.000 0.681 248 V HN 0.375 nan 8.190 nan 0.000 0.459 249 L N -0.543 120.812 121.223 0.221 0.000 2.131 249 L HA -0.157 4.180 4.340 -0.005 0.000 0.210 249 L C 2.350 179.353 176.870 0.221 0.000 1.092 249 L CA 1.350 56.340 54.840 0.248 0.000 0.759 249 L CB -0.475 41.721 42.059 0.228 0.000 0.903 249 L HN 0.301 nan 8.230 nan 0.000 0.435 250 L N -0.838 120.476 121.223 0.151 0.000 2.131 250 L HA -0.166 4.172 4.340 -0.005 0.000 0.210 250 L C 1.824 178.784 176.870 0.149 0.000 1.092 250 L CA 0.865 55.799 54.840 0.156 0.000 0.759 250 L CB -0.312 41.813 42.059 0.111 0.000 0.903 250 L HN 0.177 nan 8.230 nan 0.000 0.435 251 S N -1.437 114.308 115.700 0.076 0.000 2.763 251 S HA 0.021 4.489 4.470 -0.005 0.000 0.237 251 S C 0.632 175.269 174.600 0.061 0.000 0.966 251 S CA -0.074 58.154 58.200 0.046 0.000 1.017 251 S CB -0.308 62.872 63.200 -0.033 0.000 0.780 251 S HN 0.261 nan 8.310 nan 0.000 0.476 252 T N 3.125 117.739 114.554 0.099 0.000 2.869 252 T HA 0.220 4.567 4.350 -0.005 0.000 0.295 252 T C -1.777 172.944 174.700 0.035 0.000 0.987 252 T CA -1.918 60.227 62.100 0.074 0.000 1.109 252 T CB 0.822 69.758 68.868 0.113 0.000 0.932 252 T HN -0.024 nan 8.240 nan 0.000 0.518 253 P HA -0.009 nan 4.420 nan 0.000 0.219 253 P C 1.013 178.294 177.300 -0.031 0.000 1.146 253 P CA 0.758 63.852 63.100 -0.009 0.000 0.808 253 P CB 0.052 31.743 31.700 -0.015 0.000 0.779 254 A N -1.222 121.568 122.820 -0.050 0.000 2.066 254 A HA -0.010 4.307 4.320 -0.005 0.000 0.218 254 A C 1.710 179.236 177.584 -0.097 0.000 1.157 254 A CA 1.051 53.035 52.037 -0.088 0.000 0.670 254 A CB -1.029 17.890 19.000 -0.135 0.000 0.804 254 A HN 0.196 nan 8.150 nan 0.000 0.453 255 L N -0.107 121.083 121.223 -0.054 0.000 3.122 255 L HA 0.170 4.507 4.340 -0.005 0.000 0.274 255 L C -0.008 176.848 176.870 -0.024 0.000 1.222 255 L CA -0.462 54.343 54.840 -0.059 0.000 1.028 255 L CB 0.220 42.321 42.059 0.069 0.000 1.386 255 L HN 0.201 nan 8.230 nan 0.000 0.578 256 D N 1.738 122.130 120.400 -0.013 0.000 2.488 256 D HA 0.103 4.740 4.640 -0.005 0.000 0.238 256 D C 1.205 177.491 176.300 -0.024 0.000 1.138 256 D CA 1.103 55.106 54.000 0.006 0.000 0.873 256 D CB 1.370 42.170 40.800 0.001 0.000 1.183 256 D HN 0.242 nan 8.370 nan 0.000 0.458 257 A N 2.398 125.220 122.820 0.004 0.000 3.408 257 A HA -0.241 4.077 4.320 -0.005 0.000 0.269 257 A C 1.786 179.331 177.584 -0.065 0.000 1.124 257 A CA 1.418 53.449 52.037 -0.011 0.000 0.999 257 A CB -1.905 17.084 19.000 -0.020 0.000 1.067 257 A HN 0.546 nan 8.150 nan 0.000 0.815 258 V N -1.793 118.024 119.914 -0.163 0.000 2.548 258 V HA 0.033 4.150 4.120 -0.005 0.000 0.249 258 V C 1.166 177.001 176.094 -0.432 0.000 1.055 258 V CA 1.798 63.878 62.300 -0.367 0.000 1.065 258 V CB -0.544 30.914 31.823 -0.607 0.000 0.681 258 V HN 0.516 nan 8.190 nan 0.000 0.462 259 F N 0.572 120.538 119.950 0.026 0.000 2.425 259 F HA 0.475 4.999 4.527 -0.005 0.000 0.331 259 F C 1.032 176.859 175.800 0.045 0.000 1.085 259 F CA -1.096 56.927 58.000 0.039 0.000 1.028 259 F CB 0.776 39.805 39.000 0.049 0.000 1.177 259 F HN -0.089 nan 8.300 nan 0.000 0.487 260 T N -2.134 112.578 114.554 0.263 0.000 2.856 260 T HA 0.065 4.412 4.350 -0.005 0.000 0.306 260 T C 0.745 175.561 174.700 0.193 0.000 1.062 260 T CA -0.681 61.526 62.100 0.179 0.000 1.083 260 T CB 0.683 69.651 68.868 0.165 0.000 0.984 260 T HN 0.574 nan 8.240 nan 0.000 0.542 261 D N 0.364 120.862 120.400 0.164 0.000 2.264 261 D HA -0.061 4.576 4.640 -0.005 0.000 0.208 261 D C 1.877 178.386 176.300 0.347 0.000 0.966 261 D CA 0.465 54.587 54.000 0.203 0.000 0.864 261 D CB -0.026 40.836 40.800 0.104 0.000 0.933 261 D HN 0.387 nan 8.370 nan 0.000 0.499 262 L N 1.408 122.838 121.223 0.344 0.000 2.046 262 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 262 L C 2.031 178.944 176.870 0.071 0.000 1.077 262 L CA 1.722 56.699 54.840 0.227 0.000 0.747 262 L CB -0.228 41.935 42.059 0.172 0.000 0.896 262 L HN -0.161 nan 8.230 nan 0.000 0.432 263 E N -0.546 119.719 120.200 0.108 0.000 2.072 263 E HA -0.196 4.151 4.350 -0.005 0.000 0.191 263 E C 2.239 178.821 176.600 -0.029 0.000 0.985 263 E CA 1.527 57.951 56.400 0.041 0.000 0.801 263 E CB -0.154 29.603 29.700 0.095 0.000 0.750 263 E HN 0.512 nan 8.360 nan 0.000 0.452 264 I N 0.523 121.110 120.570 0.028 0.000 2.127 264 I HA -0.295 3.872 4.170 -0.005 0.000 0.241 264 I C 2.370 178.481 176.117 -0.009 0.000 1.075 264 I CA 0.710 62.013 61.300 0.005 0.000 1.334 264 I CB -0.237 37.799 38.000 0.060 0.000 1.040 264 I HN 0.172 nan 8.210 nan 0.000 0.405 265 L N 1.248 122.462 121.223 -0.015 0.000 1.971 265 L HA -0.262 4.075 4.340 -0.005 0.000 0.215 265 L C 2.642 179.552 176.870 0.067 0.000 1.072 265 L CA 2.400 57.213 54.840 -0.044 0.000 0.758 265 L CB -0.786 41.135 42.059 -0.230 0.000 0.889 265 L HN 0.241 nan 8.230 nan 0.000 0.433 266 A N -0.847 121.971 122.820 -0.002 0.000 1.948 266 A HA -0.218 4.099 4.320 -0.005 0.000 0.220 266 A C 2.389 180.049 177.584 0.126 0.000 1.177 266 A CA 2.293 54.362 52.037 0.053 0.000 0.636 266 A CB -1.200 17.805 19.000 0.007 0.000 0.815 266 A HN 0.647 nan 8.150 nan 0.000 0.449 267 A N -0.250 122.598 122.820 0.047 0.000 1.874 267 A HA 0.052 4.369 4.320 -0.005 0.000 0.214 267 A C 2.120 179.744 177.584 0.068 0.000 1.189 267 A CA 1.307 53.350 52.037 0.010 0.000 0.615 267 A CB -0.537 18.409 19.000 -0.090 0.000 0.830 267 A HN 0.478 nan 8.150 nan 0.000 0.443 268 I N -1.719 118.928 120.570 0.129 0.000 2.179 268 I HA -0.211 3.957 4.170 -0.005 0.000 0.242 268 I C 2.369 178.647 176.117 0.268 0.000 1.088 268 I CA 1.561 62.979 61.300 0.197 0.000 1.357 268 I CB -0.473 37.689 38.000 0.270 0.000 1.051 268 I HN 0.392 nan 8.210 nan 0.000 0.409 269 F N 2.122 122.213 119.950 0.235 0.000 2.091 269 F HA -0.319 4.206 4.527 -0.004 0.000 0.299 269 F C 2.494 178.368 175.800 0.123 0.000 1.103 269 F CA 1.527 59.667 58.000 0.233 0.000 1.228 269 F CB -0.534 38.629 39.000 0.272 0.000 0.984 269 F HN 0.030 nan 8.300 nan 0.000 0.477 270 A N 0.529 123.378 122.820 0.049 0.000 1.865 270 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 270 A C 2.500 180.007 177.584 -0.128 0.000 1.191 270 A CA 2.354 54.351 52.037 -0.067 0.000 0.623 270 A CB -1.725 17.303 19.000 0.046 0.000 0.826 270 A HN 0.588 nan 8.150 nan 0.000 0.444 271 A N -0.054 122.691 122.820 -0.125 0.000 1.896 271 A HA -0.053 4.264 4.320 -0.005 0.000 0.220 271 A C 2.546 180.023 177.584 -0.179 0.000 1.206 271 A CA 3.010 54.897 52.037 -0.251 0.000 0.647 271 A CB -1.308 17.579 19.000 -0.188 0.000 0.828 271 A HN 1.343 nan 8.150 nan 0.000 0.455 272 A N -0.254 122.493 122.820 -0.122 0.000 2.024 272 A HA -0.027 4.290 4.320 -0.005 0.000 0.220 272 A C 2.000 179.569 177.584 -0.024 0.000 1.164 272 A CA 1.670 53.649 52.037 -0.097 0.000 0.643 272 A CB -0.725 18.220 19.000 -0.091 0.000 0.806 272 A HN 1.213 nan 8.150 nan 0.000 0.451 273 I N -4.108 116.383 120.570 -0.132 0.000 4.057 273 I HA 0.126 4.293 4.170 -0.005 0.000 0.334 273 I C 1.844 177.953 176.117 -0.013 0.000 1.308 273 I CA 0.561 61.792 61.300 -0.116 0.000 1.125 273 I CB -0.330 37.429 38.000 -0.401 0.000 1.034 273 I HN 0.385 nan 8.210 nan 0.000 0.401 274 H N 0.730 119.735 119.070 -0.108 0.000 2.489 274 H HA -0.084 4.469 4.556 -0.005 0.000 0.293 274 H C 0.294 175.423 175.328 -0.331 0.000 1.066 274 H CA 1.581 57.576 56.048 -0.088 0.000 1.305 274 H CB -0.399 29.351 29.762 -0.020 0.000 1.386 274 H HN 0.408 nan 8.280 nan 0.000 0.551 275 D N 0.865 120.825 120.400 -0.733 0.000 2.469 275 D HA 0.093 4.731 4.640 -0.005 0.000 0.215 275 D C 0.158 175.970 176.300 -0.813 0.000 1.154 275 D CA -0.295 53.134 54.000 -0.953 0.000 0.832 275 D CB 0.840 41.487 40.800 -0.254 0.000 1.008 275 D HN 0.111 nan 8.370 nan 0.000 0.506 276 V N 1.922 121.340 119.914 -0.827 0.000 2.681 276 V HA -0.134 3.983 4.120 -0.005 0.000 0.306 276 V C 0.453 176.267 176.094 -0.467 0.000 1.077 276 V CA 0.949 62.585 62.300 -1.107 0.000 1.224 276 V CB 0.224 31.643 31.823 -0.675 0.000 0.879 276 V HN 0.371 nan 8.190 nan 0.000 0.494 277 D N 3.628 123.700 120.400 -0.546 0.000 2.746 277 D HA -0.212 4.425 4.640 -0.005 0.000 0.236 277 D C 0.006 176.236 176.300 -0.116 0.000 1.129 277 D CA 1.092 54.919 54.000 -0.288 0.000 0.691 277 D CB -1.368 39.440 40.800 0.013 0.000 1.077 277 D HN 0.853 nan 8.370 nan 0.000 0.432 278 H N 0.061 118.991 119.070 -0.233 0.000 2.819 278 H HA 0.141 4.694 4.556 -0.005 0.000 0.303 278 H C -1.348 173.976 175.328 -0.007 0.000 1.058 278 H CA -0.880 55.162 56.048 -0.009 0.000 1.471 278 H CB 1.321 31.069 29.762 -0.023 0.000 1.480 278 H HN 0.151 nan 8.280 nan 0.000 0.517 279 P HA -0.043 nan 4.420 nan 0.000 0.222 279 P C 0.796 178.245 177.300 0.247 0.000 1.147 279 P CA 1.770 65.010 63.100 0.233 0.000 0.790 279 P CB 0.624 32.369 31.700 0.074 0.000 0.780 280 G N -1.250 107.742 108.800 0.321 0.000 2.192 280 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.193 280 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.193 280 G C 0.023 174.985 174.900 0.103 0.000 0.999 280 G CA 0.004 45.242 45.100 0.229 0.000 0.659 280 G HN 0.572 nan 8.290 nan 0.000 0.503 281 V N -0.832 119.105 119.914 0.038 0.000 2.960 281 V HA 0.959 5.076 4.120 -0.005 0.000 0.315 281 V C 0.617 176.734 176.094 0.038 0.000 1.087 281 V CA 0.136 62.383 62.300 -0.089 0.000 0.982 281 V CB 1.525 33.042 31.823 -0.509 0.000 1.039 281 V HN 1.453 nan 8.190 nan 0.000 0.437 282 S N 1.834 117.587 115.700 0.088 0.000 2.661 282 S HA 0.299 4.767 4.470 -0.005 0.000 0.265 282 S C 0.783 175.450 174.600 0.111 0.000 1.225 282 S CA -0.035 58.238 58.200 0.122 0.000 0.986 282 S CB 0.640 63.922 63.200 0.136 0.000 1.008 282 S HN 0.835 nan 8.310 nan 0.000 0.565 283 N N 0.536 119.284 118.700 0.080 0.000 2.142 283 N HA -0.092 4.645 4.740 -0.005 0.000 0.186 283 N C 1.670 177.232 175.510 0.085 0.000 1.023 283 N CA 1.137 54.224 53.050 0.062 0.000 0.852 283 N CB -0.788 37.721 38.487 0.036 0.000 0.998 283 N HN 0.653 nan 8.380 nan 0.000 0.424 284 Q N 0.210 120.065 119.800 0.092 0.000 2.181 284 Q HA -0.021 4.316 4.340 -0.005 0.000 0.205 284 Q C 1.673 177.727 176.000 0.090 0.000 0.980 284 Q CA 0.934 56.781 55.803 0.073 0.000 0.862 284 Q CB -0.480 28.293 28.738 0.058 0.000 0.905 284 Q HN 0.390 nan 8.270 nan 0.000 0.429 285 F N -0.664 119.289 119.950 0.006 0.000 2.206 285 F HA -0.063 4.460 4.527 -0.005 0.000 0.298 285 F C 1.402 177.203 175.800 0.001 0.000 1.090 285 F CA 0.978 58.983 58.000 0.008 0.000 1.323 285 F CB 0.025 39.038 39.000 0.022 0.000 1.028 285 F HN 0.065 nan 8.300 nan 0.000 0.492 286 L N -0.257 121.091 121.223 0.209 0.000 2.044 286 L HA -0.167 4.170 4.340 -0.005 0.000 0.205 286 L C 2.387 179.247 176.870 -0.017 0.000 1.075 286 L CA 1.208 56.105 54.840 0.095 0.000 0.747 286 L CB -0.649 41.466 42.059 0.093 0.000 0.903 286 L HN 0.103 nan 8.230 nan 0.000 0.435 287 I N -0.095 120.472 120.570 -0.005 0.000 2.179 287 I HA -0.278 3.889 4.170 -0.005 0.000 0.242 287 I C 2.226 178.303 176.117 -0.067 0.000 1.088 287 I CA 1.116 62.402 61.300 -0.023 0.000 1.357 287 I CB -0.490 37.508 38.000 -0.004 0.000 1.051 287 I HN 0.301 nan 8.210 nan 0.000 0.409 288 N N 0.531 119.172 118.700 -0.097 0.000 2.149 288 N HA -0.159 4.578 4.740 -0.005 0.000 0.188 288 N C 1.763 177.156 175.510 -0.196 0.000 1.019 288 N CA 2.083 55.050 53.050 -0.138 0.000 0.857 288 N CB -0.563 37.831 38.487 -0.155 0.000 0.997 288 N HN 0.479 nan 8.380 nan 0.000 0.426 289 T N -2.330 112.051 114.554 -0.289 0.000 3.144 289 T HA 0.127 4.475 4.350 -0.005 0.000 0.249 289 T C 0.167 174.779 174.700 -0.148 0.000 1.089 289 T CA -0.331 61.601 62.100 -0.281 0.000 0.989 289 T CB -0.092 68.489 68.868 -0.478 0.000 0.992 289 T HN 0.032 nan 8.240 nan 0.000 0.540 290 N N 1.818 120.457 118.700 -0.102 0.000 2.735 290 N HA -0.163 4.575 4.740 -0.005 0.000 0.248 290 N C 0.237 175.719 175.510 -0.047 0.000 1.083 290 N CA 1.027 54.040 53.050 -0.062 0.000 0.703 290 N CB -2.139 36.315 38.487 -0.055 0.000 1.005 290 N HN 0.925 nan 8.380 nan 0.000 0.550 291 S N -0.963 114.713 115.700 -0.040 0.000 2.580 291 S HA 0.091 4.558 4.470 -0.005 0.000 0.261 291 S C 1.344 175.928 174.600 -0.027 0.000 1.366 291 S CA -0.207 57.982 58.200 -0.017 0.000 0.996 291 S CB 1.409 64.616 63.200 0.013 0.000 0.902 291 S HN 0.162 nan 8.310 nan 0.000 0.566 292 E N 0.547 120.727 120.200 -0.032 0.000 2.072 292 E HA -0.025 4.323 4.350 -0.005 0.000 0.190 292 E C 1.986 178.545 176.600 -0.068 0.000 0.982 292 E CA 0.834 57.205 56.400 -0.050 0.000 0.803 292 E CB -0.393 29.278 29.700 -0.048 0.000 0.755 292 E HN 0.680 nan 8.360 nan 0.000 0.453 293 L N 0.457 121.641 121.223 -0.066 0.000 2.191 293 L HA -0.156 4.182 4.340 -0.005 0.000 0.212 293 L C 2.410 179.309 176.870 0.049 0.000 1.103 293 L CA 1.027 55.847 54.840 -0.033 0.000 0.769 293 L CB -0.408 41.604 42.059 -0.078 0.000 0.908 293 L HN 0.061 nan 8.230 nan 0.000 0.438 294 A N -0.528 122.303 122.820 0.018 0.000 2.021 294 A HA -0.017 4.300 4.320 -0.005 0.000 0.216 294 A C 2.202 179.792 177.584 0.011 0.000 1.163 294 A CA 0.713 52.772 52.037 0.037 0.000 0.676 294 A CB -0.250 18.759 19.000 0.014 0.000 0.818 294 A HN 0.323 nan 8.150 nan 0.000 0.453 295 L N -1.249 119.957 121.223 -0.029 0.000 2.131 295 L HA -0.047 4.290 4.340 -0.005 0.000 0.206 295 L C 2.719 179.540 176.870 -0.083 0.000 1.087 295 L CA 1.315 56.128 54.840 -0.045 0.000 0.767 295 L CB -0.246 41.784 42.059 -0.049 0.000 0.917 295 L HN 0.532 nan 8.230 nan 0.000 0.441 296 M N -1.299 118.207 119.600 -0.156 0.000 2.175 296 M HA -0.225 4.253 4.480 -0.005 0.000 0.264 296 M C 1.024 177.077 176.300 -0.411 0.000 1.063 296 M CA 1.845 56.953 55.300 -0.320 0.000 1.119 296 M CB 0.114 32.422 32.600 -0.486 0.000 1.377 296 M HN 0.139 nan 8.290 nan 0.000 0.415 297 Y N 1.060 121.352 120.300 -0.014 0.000 2.571 297 Y HA 0.251 4.798 4.550 -0.005 0.000 0.275 297 Y C 0.311 176.207 175.900 -0.008 0.000 1.179 297 Y CA -0.727 57.368 58.100 -0.008 0.000 1.242 297 Y CB -0.586 37.868 38.460 -0.011 0.000 1.126 297 Y HN 0.341 nan 8.280 nan 0.000 0.524 298 N N 1.535 120.286 118.700 0.084 0.000 2.707 298 N HA -0.269 4.468 4.740 -0.005 0.000 0.253 298 N C -0.366 175.182 175.510 0.063 0.000 0.998 298 N CA 1.388 54.472 53.050 0.056 0.000 0.751 298 N CB -0.923 37.593 38.487 0.048 0.000 0.920 298 N HN 0.545 nan 8.380 nan 0.000 0.539 299 D N -2.451 117.990 120.400 0.069 0.000 3.028 299 D HA -0.234 4.403 4.640 -0.005 0.000 0.211 299 D C 0.299 176.627 176.300 0.046 0.000 1.136 299 D CA 1.786 55.816 54.000 0.050 0.000 0.987 299 D CB -0.683 40.133 40.800 0.027 0.000 1.128 299 D HN 0.642 nan 8.370 nan 0.000 0.406 300 E N 0.834 121.069 120.200 0.058 0.000 2.194 300 E HA 0.356 4.704 4.350 -0.005 0.000 0.284 300 E C -0.367 176.230 176.600 -0.006 0.000 1.035 300 E CA -0.274 56.145 56.400 0.031 0.000 0.836 300 E CB 0.537 30.258 29.700 0.036 0.000 1.070 300 E HN 0.090 nan 8.360 nan 0.000 0.401 301 S N 2.927 118.617 115.700 -0.018 0.000 3.243 301 S HA -0.165 4.302 4.470 -0.005 0.000 0.333 301 S C 1.277 175.795 174.600 -0.136 0.000 0.913 301 S CA 0.430 58.599 58.200 -0.053 0.000 1.310 301 S CB -1.201 61.971 63.200 -0.047 0.000 0.894 301 S HN 0.486 nan 8.310 nan 0.000 0.498 302 V N 0.848 120.706 119.914 -0.094 0.000 2.332 302 V HA -0.211 3.907 4.120 -0.005 0.000 0.248 302 V C 2.079 178.030 176.094 -0.240 0.000 1.055 302 V CA 2.247 64.483 62.300 -0.108 0.000 1.038 302 V CB -0.333 31.504 31.823 0.024 0.000 0.651 302 V HN 0.720 nan 8.190 nan 0.000 0.450 303 L N -0.986 120.091 121.223 -0.245 0.000 2.127 303 L HA -0.067 4.270 4.340 -0.005 0.000 0.203 303 L C 2.570 179.034 176.870 -0.677 0.000 1.080 303 L CA 1.108 55.686 54.840 -0.436 0.000 0.768 303 L CB -0.318 41.505 42.059 -0.393 0.000 0.924 303 L HN 0.297 nan 8.230 nan 0.000 0.444 304 E N 0.202 120.216 120.200 -0.311 0.000 2.085 304 E HA -0.206 4.142 4.350 -0.005 0.000 0.194 304 E C 1.932 178.420 176.600 -0.187 0.000 0.994 304 E CA 1.117 57.461 56.400 -0.094 0.000 0.801 304 E CB -0.133 29.579 29.700 0.020 0.000 0.743 304 E HN 0.350 nan 8.360 nan 0.000 0.453 305 N N -0.196 118.296 118.700 -0.348 0.000 2.120 305 N HA -0.181 4.557 4.740 -0.005 0.000 0.188 305 N C 1.828 177.083 175.510 -0.424 0.000 1.024 305 N CA 1.231 54.001 53.050 -0.466 0.000 0.852 305 N CB -0.214 37.722 38.487 -0.918 0.000 1.003 305 N HN 0.270 nan 8.380 nan 0.000 0.424 306 H N 0.757 119.486 119.070 -0.568 0.000 2.387 306 H HA -0.057 4.496 4.556 -0.004 0.000 0.299 306 H C 1.775 177.023 175.328 -0.132 0.000 1.090 306 H CA 1.703 57.611 56.048 -0.232 0.000 1.332 306 H CB -0.071 29.582 29.762 -0.183 0.000 1.386 306 H HN 0.279 nan 8.280 nan 0.000 0.516 307 H N -0.235 118.703 119.070 -0.221 0.000 2.387 307 H HA -0.072 4.481 4.556 -0.005 0.000 0.299 307 H C 2.472 177.710 175.328 -0.152 0.000 1.090 307 H CA 1.444 57.349 56.048 -0.240 0.000 1.332 307 H CB -0.324 29.366 29.762 -0.121 0.000 1.386 307 H HN 0.371 nan 8.280 nan 0.000 0.516 308 L N 0.037 121.304 121.223 0.074 0.000 2.109 308 L HA -0.030 4.308 4.340 -0.005 0.000 0.207 308 L C 2.784 179.802 176.870 0.245 0.000 1.086 308 L CA 0.868 55.824 54.840 0.194 0.000 0.760 308 L CB -0.384 41.807 42.059 0.221 0.000 0.910 308 L HN 0.180 nan 8.230 nan 0.000 0.437 309 A N -0.610 122.279 122.820 0.116 0.000 1.972 309 A HA -0.130 4.187 4.320 -0.005 0.000 0.219 309 A C 2.298 179.930 177.584 0.079 0.000 1.169 309 A CA 1.719 53.838 52.037 0.137 0.000 0.635 309 A CB -0.643 18.453 19.000 0.160 0.000 0.810 309 A HN 0.203 nan 8.150 nan 0.000 0.446 310 V N -0.444 119.429 119.914 -0.068 0.000 2.302 310 V HA -0.076 4.041 4.120 -0.005 0.000 0.243 310 V C 2.857 178.903 176.094 -0.079 0.000 1.036 310 V CA 1.700 63.917 62.300 -0.137 0.000 1.020 310 V CB -1.451 30.189 31.823 -0.306 0.000 0.657 310 V HN 0.566 nan 8.190 nan 0.000 0.453 311 G N -0.358 108.407 108.800 -0.060 0.000 2.491 311 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.218 311 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.218 311 G C 1.464 176.416 174.900 0.088 0.000 1.180 311 G CA 1.121 46.206 45.100 -0.025 0.000 0.774 311 G HN 0.454 nan 8.290 nan 0.000 0.562 312 F N 0.600 120.680 119.950 0.218 0.000 2.407 312 F HA 0.187 4.711 4.527 -0.005 0.000 0.299 312 F C 2.549 178.438 175.800 0.149 0.000 1.097 312 F CA 1.031 59.163 58.000 0.219 0.000 1.422 312 F CB 0.082 39.182 39.000 0.166 0.000 1.067 312 F HN 0.057 nan 8.300 nan 0.000 0.539 313 K N 0.161 120.705 120.400 0.240 0.000 2.365 313 K HA -0.007 4.310 4.320 -0.005 0.000 0.199 313 K C 1.770 178.437 176.600 0.111 0.000 1.045 313 K CA 0.495 56.870 56.287 0.147 0.000 0.962 313 K CB -0.060 32.492 32.500 0.086 0.000 0.759 313 K HN 0.300 nan 8.250 nan 0.000 0.469 314 L N 0.581 121.874 121.223 0.117 0.000 2.418 314 L HA -0.035 4.302 4.340 -0.005 0.000 0.218 314 L C 1.564 178.570 176.870 0.226 0.000 1.125 314 L CA 0.418 55.330 54.840 0.120 0.000 0.835 314 L CB -0.016 42.066 42.059 0.038 0.000 0.953 314 L HN 0.155 nan 8.230 nan 0.000 0.454 315 L N -1.275 120.080 121.223 0.220 0.000 2.492 315 L HA -0.063 4.274 4.340 -0.005 0.000 0.223 315 L C 2.312 179.250 176.870 0.114 0.000 1.132 315 L CA 0.040 54.950 54.840 0.117 0.000 0.850 315 L CB -0.347 41.768 42.059 0.094 0.000 0.966 315 L HN 0.181 nan 8.230 nan 0.000 0.454 316 Q N 0.929 120.806 119.800 0.129 0.000 2.124 316 Q HA -0.116 4.221 4.340 -0.005 0.000 0.202 316 Q C 0.704 176.756 176.000 0.086 0.000 0.977 316 Q CA 1.009 56.874 55.803 0.104 0.000 0.850 316 Q CB -0.066 28.731 28.738 0.098 0.000 0.901 316 Q HN 0.298 nan 8.270 nan 0.000 0.429 317 E N 0.448 120.701 120.200 0.089 0.000 2.166 317 E HA -0.008 4.339 4.350 -0.005 0.000 0.279 317 E C 0.410 177.070 176.600 0.099 0.000 1.095 317 E CA -0.057 56.396 56.400 0.088 0.000 0.888 317 E CB 0.639 30.389 29.700 0.083 0.000 1.041 317 E HN 0.159 nan 8.360 nan 0.000 0.414 318 E N 2.497 122.749 120.200 0.087 0.000 2.208 318 E HA -0.317 4.030 4.350 -0.005 0.000 0.202 318 E C 1.333 177.985 176.600 0.087 0.000 1.014 318 E CA 1.640 58.083 56.400 0.071 0.000 0.819 318 E CB -0.423 29.308 29.700 0.053 0.000 0.735 318 E HN 0.591 nan 8.360 nan 0.000 0.469 319 H N -0.528 118.558 119.070 0.027 0.000 2.521 319 H HA 0.083 4.637 4.556 -0.005 0.000 0.286 319 H C 0.579 175.926 175.328 0.032 0.000 1.034 319 H CA 1.064 57.128 56.048 0.027 0.000 1.278 319 H CB -0.024 29.753 29.762 0.026 0.000 1.386 319 H HN 0.314 nan 8.280 nan 0.000 0.567 320 C N 0.548 119.967 119.300 0.200 0.000 3.183 320 C HA 0.120 4.577 4.460 -0.005 0.000 0.285 320 C C 0.431 175.440 174.990 0.033 0.000 1.313 320 C CA -0.650 58.472 59.018 0.173 0.000 1.711 320 C CB -0.366 27.500 27.740 0.210 0.000 2.135 320 C HN 0.357 nan 8.230 nan 0.000 0.651 321 D N 1.869 122.260 120.400 -0.015 0.000 2.359 321 D HA 0.120 4.757 4.640 -0.005 0.000 0.250 321 D C 1.095 177.270 176.300 -0.207 0.000 1.264 321 D CA 0.012 53.945 54.000 -0.112 0.000 0.911 321 D CB 0.265 41.051 40.800 -0.023 0.000 1.056 321 D HN 0.579 nan 8.370 nan 0.000 0.499 322 I N 0.014 120.287 120.570 -0.494 0.000 3.883 322 I HA 0.177 4.345 4.170 -0.005 0.000 0.326 322 I C -0.116 175.684 176.117 -0.529 0.000 1.283 322 I CA -0.018 60.958 61.300 -0.540 0.000 1.161 322 I CB -0.043 37.508 38.000 -0.748 0.000 1.012 322 I HN 0.019 nan 8.210 nan 0.000 0.421 323 F N 1.213 121.079 119.950 -0.139 0.000 2.698 323 F HA 0.357 4.881 4.527 -0.005 0.000 0.304 323 F C 1.818 177.587 175.800 -0.052 0.000 1.108 323 F CA -0.503 57.419 58.000 -0.131 0.000 1.263 323 F CB 0.090 38.977 39.000 -0.189 0.000 1.013 323 F HN 0.076 nan 8.300 nan 0.000 0.532 324 M N -0.009 119.638 119.600 0.078 0.000 2.229 324 M HA -0.028 4.449 4.480 -0.005 0.000 0.264 324 M C 0.233 176.578 176.300 0.076 0.000 1.063 324 M CA 1.891 57.230 55.300 0.066 0.000 1.114 324 M CB -0.048 32.570 32.600 0.029 0.000 1.387 324 M HN -0.124 nan 8.290 nan 0.000 0.420 325 N N 2.093 120.848 118.700 0.092 0.000 2.575 325 N HA 0.349 5.086 4.740 -0.005 0.000 0.275 325 N C -0.918 174.678 175.510 0.143 0.000 1.202 325 N CA 0.180 53.291 53.050 0.101 0.000 0.945 325 N CB 0.103 38.646 38.487 0.093 0.000 1.247 325 N HN 0.410 nan 8.380 nan 0.000 0.510 326 L N -0.746 120.558 121.223 0.136 0.000 2.271 326 L HA 0.524 4.861 4.340 -0.005 0.000 0.265 326 L C 0.706 177.630 176.870 0.089 0.000 1.013 326 L CA -0.913 54.014 54.840 0.145 0.000 0.820 326 L CB 0.969 43.096 42.059 0.115 0.000 1.352 326 L HN -0.107 nan 8.230 nan 0.000 0.443 327 T N -0.853 113.746 114.554 0.075 0.000 2.766 327 T HA 0.032 4.379 4.350 -0.005 0.000 0.295 327 T C 0.980 175.697 174.700 0.028 0.000 1.024 327 T CA -0.426 61.701 62.100 0.045 0.000 1.018 327 T CB 1.236 70.125 68.868 0.036 0.000 1.002 327 T HN 0.601 nan 8.240 nan 0.000 0.532 328 K N 0.479 120.889 120.400 0.018 0.000 2.097 328 K HA -0.132 4.185 4.320 -0.005 0.000 0.206 328 K C 2.115 178.710 176.600 -0.008 0.000 1.049 328 K CA 1.345 57.636 56.287 0.006 0.000 0.933 328 K CB -0.077 32.425 32.500 0.003 0.000 0.717 328 K HN 0.329 nan 8.250 nan 0.000 0.442 329 K N 1.062 121.459 120.400 -0.006 0.000 2.147 329 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 329 K C 1.856 178.443 176.600 -0.022 0.000 1.049 329 K CA 1.645 57.922 56.287 -0.017 0.000 0.936 329 K CB 0.054 32.548 32.500 -0.009 0.000 0.722 329 K HN 0.313 nan 8.250 nan 0.000 0.446 330 Q N -0.584 119.212 119.800 -0.006 0.000 2.187 330 Q HA 0.002 4.339 4.340 -0.005 0.000 0.199 330 Q C 2.136 178.089 176.000 -0.078 0.000 0.957 330 Q CA 0.939 56.733 55.803 -0.015 0.000 0.857 330 Q CB 0.036 28.798 28.738 0.040 0.000 0.929 330 Q HN 0.255 nan 8.270 nan 0.000 0.453 331 R N 0.696 121.156 120.500 -0.068 0.000 2.066 331 R HA -0.154 4.183 4.340 -0.005 0.000 0.232 331 R C 2.354 178.593 176.300 -0.102 0.000 1.131 331 R CA 1.410 57.450 56.100 -0.100 0.000 0.955 331 R CB -0.194 30.088 30.300 -0.029 0.000 0.851 331 R HN 0.285 nan 8.270 nan 0.000 0.432 332 Q N 0.192 119.947 119.800 -0.075 0.000 2.030 332 Q HA -0.174 4.164 4.340 -0.005 0.000 0.204 332 Q C 1.620 177.566 176.000 -0.090 0.000 0.986 332 Q CA 2.190 57.944 55.803 -0.081 0.000 0.843 332 Q CB -0.040 28.658 28.738 -0.066 0.000 0.904 332 Q HN 0.214 nan 8.270 nan 0.000 0.420 333 T N 1.587 116.088 114.554 -0.087 0.000 2.867 333 T HA -0.092 4.255 4.350 -0.005 0.000 0.268 333 T C 1.738 176.409 174.700 -0.049 0.000 1.057 333 T CA 1.004 63.052 62.100 -0.086 0.000 1.136 333 T CB -0.184 68.636 68.868 -0.081 0.000 0.874 333 T HN 0.342 nan 8.240 nan 0.000 0.466 334 L N 0.834 122.000 121.223 -0.096 0.000 2.017 334 L HA -0.057 4.281 4.340 -0.005 0.000 0.208 334 L C 2.705 179.550 176.870 -0.043 0.000 1.073 334 L CA 1.597 56.353 54.840 -0.139 0.000 0.745 334 L CB -0.250 41.586 42.059 -0.371 0.000 0.894 334 L HN 0.101 nan 8.230 nan 0.000 0.432 335 R N 0.399 120.875 120.500 -0.041 0.000 2.075 335 R HA -0.240 4.097 4.340 -0.005 0.000 0.232 335 R C 2.442 178.742 176.300 -0.000 0.000 1.126 335 R CA 1.882 57.983 56.100 0.002 0.000 0.963 335 R CB -0.310 29.854 30.300 -0.226 0.000 0.858 335 R HN 0.387 nan 8.270 nan 0.000 0.435 336 K N 0.184 120.574 120.400 -0.018 0.000 2.152 336 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 336 K C 1.814 178.481 176.600 0.113 0.000 1.048 336 K CA 1.736 58.036 56.287 0.022 0.000 0.933 336 K CB -0.010 32.482 32.500 -0.013 0.000 0.721 336 K HN 0.281 nan 8.250 nan 0.000 0.447 337 M N 0.112 119.793 119.600 0.135 0.000 2.394 337 M HA -0.057 4.420 4.480 -0.005 0.000 0.266 337 M C 2.038 178.423 176.300 0.140 0.000 1.098 337 M CA 0.524 55.920 55.300 0.160 0.000 1.149 337 M CB 0.326 33.021 32.600 0.157 0.000 1.369 337 M HN -0.039 nan 8.290 nan 0.000 0.450 338 V N 0.960 120.989 119.914 0.191 0.000 2.307 338 V HA -0.240 3.877 4.120 -0.005 0.000 0.245 338 V C 2.237 178.470 176.094 0.231 0.000 1.045 338 V CA 1.606 64.062 62.300 0.261 0.000 1.024 338 V CB -0.478 31.623 31.823 0.464 0.000 0.651 338 V HN 0.391 nan 8.190 nan 0.000 0.449 339 I N 0.482 121.186 120.570 0.225 0.000 2.113 339 I HA -0.354 3.814 4.170 -0.005 0.000 0.242 339 I C 2.353 178.533 176.117 0.106 0.000 1.064 339 I CA 2.490 63.881 61.300 0.151 0.000 1.320 339 I CB -0.488 37.552 38.000 0.067 0.000 1.028 339 I HN 0.421 nan 8.210 nan 0.000 0.406 340 D N 0.485 120.942 120.400 0.095 0.000 2.092 340 D HA -0.214 4.424 4.640 -0.005 0.000 0.193 340 D C 2.373 178.707 176.300 0.057 0.000 0.994 340 D CA 1.573 55.615 54.000 0.071 0.000 0.828 340 D CB 0.034 40.881 40.800 0.078 0.000 0.963 340 D HN 0.173 nan 8.370 nan 0.000 0.450 341 M N -0.503 119.135 119.600 0.063 0.000 2.086 341 M HA -0.144 4.333 4.480 -0.005 0.000 0.261 341 M C 2.249 178.587 176.300 0.064 0.000 1.067 341 M CA 0.909 56.236 55.300 0.045 0.000 1.116 341 M CB -0.119 32.502 32.600 0.035 0.000 1.348 341 M HN 0.022 nan 8.290 nan 0.000 0.407 342 V N 0.603 120.576 119.914 0.098 0.000 2.427 342 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 342 V C 2.227 178.395 176.094 0.123 0.000 1.051 342 V CA 1.459 63.840 62.300 0.135 0.000 1.048 342 V CB -0.508 31.410 31.823 0.158 0.000 0.666 342 V HN 0.448 nan 8.190 nan 0.000 0.456 343 L N 0.109 121.382 121.223 0.083 0.000 2.131 343 L HA -0.109 4.228 4.340 -0.005 0.000 0.210 343 L C 2.474 179.364 176.870 0.033 0.000 1.092 343 L CA 1.349 56.219 54.840 0.050 0.000 0.759 343 L CB -0.561 41.517 42.059 0.031 0.000 0.903 343 L HN 0.357 nan 8.230 nan 0.000 0.435 344 A N -0.621 122.211 122.820 0.021 0.000 2.239 344 A HA -0.105 4.212 4.320 -0.005 0.000 0.209 344 A C 2.039 179.580 177.584 -0.071 0.000 1.171 344 A CA 1.382 53.396 52.037 -0.038 0.000 0.768 344 A CB -0.768 18.204 19.000 -0.045 0.000 0.790 344 A HN 0.494 nan 8.150 nan 0.000 0.478 345 T N -2.430 112.157 114.554 0.055 0.000 3.169 345 T HA 0.081 4.428 4.350 -0.005 0.000 0.250 345 T C 0.223 175.014 174.700 0.153 0.000 1.111 345 T CA 0.246 62.441 62.100 0.157 0.000 1.010 345 T CB -0.383 68.678 68.868 0.321 0.000 0.984 345 T HN 0.281 nan 8.240 nan 0.000 0.537 346 D N 1.288 121.731 120.400 0.072 0.000 2.325 346 D HA 0.155 4.792 4.640 -0.005 0.000 0.251 346 D C 1.213 177.558 176.300 0.075 0.000 1.196 346 D CA -0.642 53.406 54.000 0.080 0.000 0.866 346 D CB 0.769 41.595 40.800 0.043 0.000 1.101 346 D HN -0.057 nan 8.370 nan 0.000 0.476 347 M N 2.385 122.063 119.600 0.130 0.000 2.539 347 M HA -0.118 4.359 4.480 -0.005 0.000 0.261 347 M C 1.720 178.103 176.300 0.138 0.000 1.069 347 M CA 0.629 56.023 55.300 0.158 0.000 1.081 347 M CB -1.003 31.698 32.600 0.169 0.000 1.412 347 M HN 0.452 nan 8.290 nan 0.000 0.482 348 S N -0.382 115.376 115.700 0.096 0.000 2.522 348 S HA -0.015 4.452 4.470 -0.005 0.000 0.227 348 S C 1.593 176.236 174.600 0.071 0.000 0.986 348 S CA 0.431 58.680 58.200 0.082 0.000 0.929 348 S CB -0.181 63.053 63.200 0.057 0.000 0.769 348 S HN 0.512 nan 8.310 nan 0.000 0.529 349 K N 0.168 120.599 120.400 0.053 0.000 2.361 349 K HA 0.115 4.432 4.320 -0.005 0.000 0.194 349 K C 1.685 178.288 176.600 0.005 0.000 1.032 349 K CA 0.488 56.781 56.287 0.010 0.000 1.048 349 K CB -0.181 32.300 32.500 -0.031 0.000 0.842 349 K HN 0.492 nan 8.250 nan 0.000 0.526 350 H N 2.051 121.100 119.070 -0.036 0.000 2.289 350 H HA -0.154 4.400 4.556 -0.004 0.000 0.294 350 H C 2.036 177.400 175.328 0.060 0.000 1.095 350 H CA 2.125 58.190 56.048 0.028 0.000 1.256 350 H CB 0.085 29.950 29.762 0.172 0.000 1.359 350 H HN -0.064 nan 8.280 nan 0.000 0.487 351 M N 0.316 119.919 119.600 0.004 0.000 2.082 351 M HA -0.172 4.305 4.480 -0.005 0.000 0.258 351 M C 2.551 178.797 176.300 -0.089 0.000 1.069 351 M CA 2.006 57.272 55.300 -0.056 0.000 1.102 351 M CB -1.290 31.346 32.600 0.060 0.000 1.336 351 M HN 0.557 nan 8.290 nan 0.000 0.404 352 S N -0.309 115.362 115.700 -0.050 0.000 2.461 352 S HA -0.040 4.427 4.470 -0.005 0.000 0.228 352 S C 1.858 176.422 174.600 -0.061 0.000 1.005 352 S CA 0.459 58.634 58.200 -0.042 0.000 0.942 352 S CB -0.529 62.660 63.200 -0.019 0.000 0.776 352 S HN 0.318 nan 8.310 nan 0.000 0.514 353 L N 0.660 121.828 121.223 -0.093 0.000 2.179 353 L HA 0.327 4.665 4.340 -0.005 0.000 0.208 353 L C 2.049 178.868 176.870 -0.085 0.000 1.096 353 L CA 0.946 55.736 54.840 -0.084 0.000 0.779 353 L CB -0.599 41.395 42.059 -0.108 0.000 0.922 353 L HN 0.374 nan 8.230 nan 0.000 0.443 354 L N -0.611 120.513 121.223 -0.165 0.000 2.131 354 L HA 0.091 4.428 4.340 -0.005 0.000 0.206 354 L C 2.397 179.215 176.870 -0.087 0.000 1.087 354 L CA 1.868 56.616 54.840 -0.154 0.000 0.767 354 L CB -0.967 40.921 42.059 -0.285 0.000 0.917 354 L HN 0.179 nan 8.230 nan 0.000 0.441 355 A N -0.828 121.944 122.820 -0.079 0.000 1.930 355 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 355 A C 1.951 179.515 177.584 -0.033 0.000 1.175 355 A CA 1.811 53.821 52.037 -0.046 0.000 0.627 355 A CB -0.795 18.184 19.000 -0.035 0.000 0.815 355 A HN 0.497 nan 8.150 nan 0.000 0.443 356 D N -0.718 119.662 120.400 -0.032 0.000 2.084 356 D HA -0.105 4.532 4.640 -0.005 0.000 0.196 356 D C 1.759 178.050 176.300 -0.015 0.000 0.985 356 D CA 1.046 55.034 54.000 -0.020 0.000 0.826 356 D CB -0.180 40.609 40.800 -0.017 0.000 0.978 356 D HN 0.274 nan 8.370 nan 0.000 0.456 357 L N 0.771 121.988 121.223 -0.011 0.000 2.191 357 L HA -0.081 4.256 4.340 -0.005 0.000 0.212 357 L C 1.671 178.533 176.870 -0.012 0.000 1.103 357 L CA 1.644 56.486 54.840 0.004 0.000 0.769 357 L CB -0.152 41.925 42.059 0.029 0.000 0.908 357 L HN -0.089 nan 8.230 nan 0.000 0.438 358 K N -1.635 118.752 120.400 -0.022 0.000 2.155 358 K HA -0.053 4.264 4.320 -0.005 0.000 0.203 358 K C 1.791 178.375 176.600 -0.026 0.000 1.052 358 K CA 1.496 57.768 56.287 -0.026 0.000 0.948 358 K CB -0.024 32.459 32.500 -0.029 0.000 0.728 358 K HN 0.375 nan 8.250 nan 0.000 0.448 359 T N 1.438 115.978 114.554 -0.023 0.000 2.812 359 T HA -0.129 4.219 4.350 -0.005 0.000 0.264 359 T C 1.745 176.430 174.700 -0.025 0.000 1.042 359 T CA 1.058 63.145 62.100 -0.022 0.000 1.140 359 T CB -0.081 68.777 68.868 -0.017 0.000 0.870 359 T HN 0.187 nan 8.240 nan 0.000 0.445 360 M N 1.300 120.885 119.600 -0.025 0.000 2.080 360 M HA -0.118 4.359 4.480 -0.005 0.000 0.260 360 M C 2.111 178.384 176.300 -0.045 0.000 1.068 360 M CA 1.600 56.881 55.300 -0.031 0.000 1.109 360 M CB -0.530 32.055 32.600 -0.025 0.000 1.342 360 M HN 0.039 nan 8.290 nan 0.000 0.405 361 V N 0.646 120.531 119.914 -0.049 0.000 2.392 361 V HA -0.279 3.839 4.120 -0.005 0.000 0.249 361 V C 2.093 178.155 176.094 -0.053 0.000 1.059 361 V CA 2.272 64.534 62.300 -0.062 0.000 1.051 361 V CB -0.939 30.848 31.823 -0.060 0.000 0.658 361 V HN 0.557 nan 8.190 nan 0.000 0.455 362 E N 0.173 120.349 120.200 -0.041 0.000 2.268 362 E HA -0.124 4.224 4.350 -0.005 0.000 0.195 362 E C 1.472 178.052 176.600 -0.034 0.000 0.995 362 E CA 1.490 57.870 56.400 -0.035 0.000 0.836 362 E CB -0.103 29.580 29.700 -0.027 0.000 0.763 362 E HN 0.766 nan 8.360 nan 0.000 0.491 363 T N -0.415 114.117 114.554 -0.036 0.000 3.308 363 T HA 0.178 4.525 4.350 -0.005 0.000 0.270 363 T C -0.088 174.586 174.700 -0.044 0.000 0.992 363 T CA -0.809 61.270 62.100 -0.035 0.000 0.931 363 T CB -0.312 68.538 68.868 -0.029 0.000 1.142 363 T HN -0.006 nan 8.240 nan 0.000 0.525 364 K N 1.058 121.426 120.400 -0.053 0.000 2.368 364 K HA 0.516 4.834 4.320 -0.005 0.000 0.282 364 K C -0.694 175.870 176.600 -0.060 0.000 1.035 364 K CA -0.451 55.797 56.287 -0.065 0.000 0.973 364 K CB 0.535 32.988 32.500 -0.079 0.000 0.957 364 K HN -0.059 nan 8.250 nan 0.000 0.474 365 K N 2.066 122.428 120.400 -0.063 0.000 2.316 365 K HA 0.434 4.751 4.320 -0.005 0.000 0.251 365 K C -0.887 175.672 176.600 -0.067 0.000 0.934 365 K CA -0.791 55.461 56.287 -0.058 0.000 0.802 365 K CB 2.195 34.666 32.500 -0.050 0.000 1.171 365 K HN 0.606 nan 8.250 nan 0.000 0.426 366 V N -2.101 117.776 119.914 -0.062 0.000 3.155 366 V HA 0.748 4.865 4.120 -0.005 0.000 0.313 366 V C -0.037 176.024 176.094 -0.055 0.000 1.162 366 V CA -0.810 61.451 62.300 -0.066 0.000 1.048 366 V CB 1.562 33.345 31.823 -0.067 0.000 1.092 366 V HN 0.891 nan 8.190 nan 0.000 0.447 367 T N -2.066 112.455 114.554 -0.055 0.000 2.880 367 T HA 0.371 4.718 4.350 -0.005 0.000 0.279 367 T C 1.117 175.793 174.700 -0.040 0.000 0.990 367 T CA 0.373 62.446 62.100 -0.046 0.000 0.938 367 T CB 1.074 69.913 68.868 -0.047 0.000 1.206 367 T HN 0.747 nan 8.240 nan 0.000 0.573 368 S N 0.203 115.882 115.700 -0.034 0.000 2.383 368 S HA -0.075 4.392 4.470 -0.005 0.000 0.229 368 S C 2.083 176.664 174.600 -0.031 0.000 1.030 368 S CA 1.294 59.476 58.200 -0.030 0.000 1.002 368 S CB -0.741 62.444 63.200 -0.025 0.000 0.829 368 S HN 0.732 nan 8.310 nan 0.000 0.467 369 S N 0.223 115.903 115.700 -0.033 0.000 2.603 369 S HA 0.242 4.710 4.470 -0.005 0.000 0.229 369 S C 1.106 175.683 174.600 -0.039 0.000 0.972 369 S CA 0.466 58.645 58.200 -0.034 0.000 0.935 369 S CB -0.257 62.923 63.200 -0.033 0.000 0.769 369 S HN 0.757 nan 8.310 nan 0.000 0.536 370 G N 1.127 109.900 108.800 -0.044 0.000 2.353 370 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.294 370 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.294 370 G C -0.400 174.463 174.900 -0.062 0.000 1.077 370 G CA 0.003 45.072 45.100 -0.051 0.000 1.098 370 G HN 0.435 nan 8.290 nan 0.000 0.511 371 V N 1.425 121.297 119.914 -0.069 0.000 2.711 371 V HA 0.501 4.619 4.120 -0.005 0.000 0.304 371 V C 0.756 176.792 176.094 -0.098 0.000 1.097 371 V CA -1.089 61.160 62.300 -0.084 0.000 0.906 371 V CB 1.820 33.597 31.823 -0.076 0.000 1.015 371 V HN 0.503 nan 8.190 nan 0.000 0.427 372 L N 3.775 124.926 121.223 -0.120 0.000 2.492 372 L HA 0.186 4.523 4.340 -0.005 0.000 0.280 372 L C -0.180 176.615 176.870 -0.126 0.000 1.240 372 L CA 0.387 55.152 54.840 -0.125 0.000 0.831 372 L CB 0.150 42.121 42.059 -0.148 0.000 1.100 372 L HN 0.493 nan 8.230 nan 0.000 0.505 373 L N 2.665 123.823 121.223 -0.108 0.000 2.305 373 L HA 0.468 4.805 4.340 -0.005 0.000 0.284 373 L C -0.964 175.847 176.870 -0.098 0.000 1.013 373 L CA 0.090 54.872 54.840 -0.097 0.000 0.819 373 L CB 0.914 42.930 42.059 -0.071 0.000 1.227 373 L HN 0.380 nan 8.230 nan 0.000 0.417 374 L N 5.066 126.222 121.223 -0.112 0.000 2.384 374 L HA 0.325 4.662 4.340 -0.005 0.000 0.261 374 L C 0.486 177.320 176.870 -0.060 0.000 1.024 374 L CA -0.701 54.081 54.840 -0.096 0.000 0.899 374 L CB 1.064 43.034 42.059 -0.148 0.000 1.243 374 L HN 0.605 nan 8.230 nan 0.000 0.449 375 D N 1.502 121.880 120.400 -0.036 0.000 2.605 375 D HA -0.224 4.413 4.640 -0.005 0.000 0.219 375 D C 0.829 177.132 176.300 0.006 0.000 1.132 375 D CA 1.965 55.956 54.000 -0.014 0.000 0.968 375 D CB 0.200 40.998 40.800 -0.004 0.000 1.330 375 D HN 0.496 nan 8.370 nan 0.000 0.512 376 N N -2.973 115.744 118.700 0.030 0.000 3.470 376 N HA 0.110 4.847 4.740 -0.005 0.000 0.361 376 N C 0.623 176.203 175.510 0.116 0.000 1.536 376 N CA -0.531 52.564 53.050 0.075 0.000 0.642 376 N CB -0.518 38.017 38.487 0.080 0.000 2.002 376 N HN 0.049 nan 8.380 nan 0.000 0.620 377 Y N 1.041 121.361 120.300 0.033 0.000 2.070 377 Y HA -0.198 4.349 4.550 -0.004 0.000 0.280 377 Y C 2.122 178.053 175.900 0.052 0.000 1.148 377 Y CA 3.090 61.219 58.100 0.048 0.000 1.125 377 Y CB -0.971 37.511 38.460 0.038 0.000 0.975 377 Y HN 0.538 nan 8.280 nan 0.000 0.492 378 T N -0.224 114.352 114.554 0.036 0.000 2.649 378 T HA -0.274 4.074 4.350 -0.005 0.000 0.268 378 T C 1.433 176.076 174.700 -0.094 0.000 1.036 378 T CA 1.781 63.851 62.100 -0.051 0.000 1.157 378 T CB -0.581 68.302 68.868 0.025 0.000 0.861 378 T HN 0.425 nan 8.240 nan 0.000 0.445 379 D N 0.861 121.233 120.400 -0.047 0.000 2.144 379 D HA -0.016 4.622 4.640 -0.005 0.000 0.200 379 D C 2.453 178.743 176.300 -0.018 0.000 0.978 379 D CA 0.801 54.781 54.000 -0.033 0.000 0.833 379 D CB -0.200 40.585 40.800 -0.025 0.000 0.961 379 D HN 0.419 nan 8.370 nan 0.000 0.470 380 R N 0.112 120.600 120.500 -0.019 0.000 2.057 380 R HA -0.030 4.308 4.340 -0.005 0.000 0.229 380 R C 2.343 178.695 176.300 0.087 0.000 1.136 380 R CA 0.412 56.596 56.100 0.141 0.000 0.952 380 R CB -0.416 30.013 30.300 0.214 0.000 0.848 380 R HN 0.085 nan 8.270 nan 0.000 0.430 381 I N 1.734 122.179 120.570 -0.209 0.000 2.423 381 I HA -0.275 3.892 4.170 -0.005 0.000 0.254 381 I C 2.442 178.499 176.117 -0.101 0.000 1.151 381 I CA 1.414 62.568 61.300 -0.242 0.000 1.421 381 I CB -0.284 37.396 38.000 -0.534 0.000 1.079 381 I HN 0.191 nan 8.210 nan 0.000 0.431 382 Q N -0.334 119.427 119.800 -0.065 0.000 2.020 382 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 382 Q C 2.233 178.266 176.000 0.055 0.000 0.982 382 Q CA 2.574 58.372 55.803 -0.008 0.000 0.838 382 Q CB -0.130 28.605 28.738 -0.005 0.000 0.899 382 Q HN 0.383 nan 8.270 nan 0.000 0.423 383 V N 1.265 121.250 119.914 0.118 0.000 2.332 383 V HA -0.295 3.822 4.120 -0.005 0.000 0.248 383 V C 2.373 178.588 176.094 0.203 0.000 1.055 383 V CA 1.695 64.139 62.300 0.239 0.000 1.038 383 V CB -0.599 31.417 31.823 0.321 0.000 0.651 383 V HN 0.416 nan 8.190 nan 0.000 0.450 384 L N -0.816 120.446 121.223 0.065 0.000 2.046 384 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 384 L C 2.782 179.622 176.870 -0.051 0.000 1.077 384 L CA 1.627 56.416 54.840 -0.084 0.000 0.747 384 L CB -0.661 41.276 42.059 -0.205 0.000 0.896 384 L HN 0.235 nan 8.230 nan 0.000 0.432 385 R N 0.142 120.629 120.500 -0.022 0.000 2.080 385 R HA -0.138 4.200 4.340 -0.005 0.000 0.236 385 R C 2.105 178.403 176.300 -0.003 0.000 1.137 385 R CA 1.561 57.653 56.100 -0.013 0.000 0.943 385 R CB -0.335 29.960 30.300 -0.009 0.000 0.846 385 R HN 0.455 nan 8.270 nan 0.000 0.431 386 N N 0.391 119.101 118.700 0.017 0.000 2.381 386 N HA -0.167 4.570 4.740 -0.005 0.000 0.182 386 N C 1.725 177.092 175.510 -0.237 0.000 1.025 386 N CA 0.960 54.010 53.050 -0.001 0.000 0.888 386 N CB 0.032 38.585 38.487 0.109 0.000 0.965 386 N HN 0.311 nan 8.380 nan 0.000 0.438 387 M N 0.388 119.842 119.600 -0.243 0.000 2.287 387 M HA -0.045 4.433 4.480 -0.005 0.000 0.266 387 M C 1.680 177.766 176.300 -0.357 0.000 1.079 387 M CA 0.998 55.989 55.300 -0.515 0.000 1.146 387 M CB 0.227 32.714 32.600 -0.189 0.000 1.374 387 M HN -0.175 nan 8.290 nan 0.000 0.435 388 V N -0.042 119.762 119.914 -0.183 0.000 2.453 388 V HA -0.237 3.881 4.120 -0.005 0.000 0.247 388 V C 2.366 178.410 176.094 -0.084 0.000 1.048 388 V CA 2.004 64.221 62.300 -0.138 0.000 1.049 388 V CB -1.123 30.641 31.823 -0.099 0.000 0.672 388 V HN 0.583 nan 8.190 nan 0.000 0.457 389 H N -0.240 118.737 119.070 -0.155 0.000 2.353 389 H HA -0.182 4.371 4.556 -0.005 0.000 0.300 389 H C 2.212 177.449 175.328 -0.151 0.000 1.090 389 H CA 2.104 58.098 56.048 -0.090 0.000 1.327 389 H CB -0.617 29.111 29.762 -0.057 0.000 1.383 389 H HN 0.412 nan 8.280 nan 0.000 0.508 390 C N 0.230 119.252 119.300 -0.464 0.000 2.435 390 C HA 0.118 4.575 4.460 -0.005 0.000 0.279 390 C C 3.063 177.947 174.990 -0.176 0.000 1.321 390 C CA 0.783 59.369 59.018 -0.719 0.000 1.752 390 C CB -1.257 25.544 27.740 -1.566 0.000 1.959 390 C HN 0.761 nan 8.230 nan 0.000 0.500 391 A N 0.389 123.135 122.820 -0.124 0.000 1.898 391 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 391 A C 1.902 179.487 177.584 0.002 0.000 1.181 391 A CA 2.069 54.121 52.037 0.025 0.000 0.620 391 A CB -0.681 18.273 19.000 -0.078 0.000 0.819 391 A HN 0.493 nan 8.150 nan 0.000 0.442 392 D N -0.147 120.249 120.400 -0.007 0.000 2.158 392 D HA -0.098 4.540 4.640 -0.005 0.000 0.197 392 D C 1.162 177.574 176.300 0.187 0.000 0.995 392 D CA 1.024 55.111 54.000 0.145 0.000 0.846 392 D CB -0.120 40.839 40.800 0.265 0.000 0.941 392 D HN 0.401 nan 8.370 nan 0.000 0.456 393 L N 0.271 121.566 121.223 0.120 0.000 2.912 393 L HA 0.164 4.501 4.340 -0.005 0.000 0.240 393 L C 1.527 178.586 176.870 0.316 0.000 1.262 393 L CA -0.061 54.886 54.840 0.177 0.000 1.058 393 L CB 0.230 42.292 42.059 0.004 0.000 1.383 393 L HN -0.018 nan 8.230 nan 0.000 0.512 394 S N -2.764 113.100 115.700 0.274 0.000 2.501 394 S HA -0.048 4.419 4.470 -0.005 0.000 0.220 394 S C 1.319 175.900 174.600 -0.032 0.000 0.997 394 S CA 0.170 58.516 58.200 0.242 0.000 0.919 394 S CB -0.265 63.121 63.200 0.310 0.000 0.778 394 S HN 0.497 nan 8.310 nan 0.000 0.523 395 N N 3.117 121.778 118.700 -0.066 0.000 2.069 395 N HA -0.099 4.638 4.740 -0.005 0.000 0.196 395 N C -1.289 174.090 175.510 -0.220 0.000 1.024 395 N CA 1.882 54.879 53.050 -0.089 0.000 0.869 395 N CB -0.902 37.609 38.487 0.040 0.000 1.035 395 N HN 0.448 nan 8.380 nan 0.000 0.434 396 P HA -0.058 nan 4.420 nan 0.000 0.226 396 P C 1.133 178.080 177.300 -0.588 0.000 1.153 396 P CA 1.165 63.545 63.100 -1.199 0.000 0.777 396 P CB -0.071 31.202 31.700 -0.711 0.000 0.794 397 T N -4.141 110.191 114.554 -0.369 0.000 2.951 397 T HA 0.010 4.357 4.350 -0.005 0.000 0.268 397 T C 1.109 175.833 174.700 0.040 0.000 1.073 397 T CA 0.492 62.441 62.100 -0.253 0.000 1.134 397 T CB -0.422 68.174 68.868 -0.453 0.000 0.884 397 T HN -0.068 nan 8.240 nan 0.000 0.479 398 K N 2.776 123.211 120.400 0.057 0.000 2.181 398 K HA 0.238 4.556 4.320 -0.005 0.000 0.239 398 K C 0.933 177.611 176.600 0.129 0.000 1.073 398 K CA 0.112 56.462 56.287 0.106 0.000 0.839 398 K CB -0.087 32.470 32.500 0.096 0.000 1.116 398 K HN 0.536 nan 8.250 nan 0.000 0.518 399 S N -0.150 115.630 115.700 0.132 0.000 2.576 399 S HA 0.022 4.489 4.470 -0.005 0.000 0.276 399 S C 1.348 176.015 174.600 0.111 0.000 1.339 399 S CA -0.584 57.675 58.200 0.097 0.000 1.039 399 S CB 0.533 63.770 63.200 0.063 0.000 0.902 399 S HN 0.510 nan 8.310 nan 0.000 0.516 400 L N 1.796 123.037 121.223 0.031 0.000 2.051 400 L HA -0.146 4.191 4.340 -0.005 0.000 0.214 400 L C 2.617 179.420 176.870 -0.112 0.000 1.076 400 L CA 2.240 57.040 54.840 -0.068 0.000 0.758 400 L CB -0.982 40.877 42.059 -0.333 0.000 0.890 400 L HN 0.999 nan 8.230 nan 0.000 0.433 401 E N -0.410 119.726 120.200 -0.107 0.000 2.065 401 E HA -0.260 4.087 4.350 -0.005 0.000 0.201 401 E C 2.046 178.580 176.600 -0.111 0.000 1.016 401 E CA 2.392 58.717 56.400 -0.125 0.000 0.818 401 E CB -0.226 29.423 29.700 -0.084 0.000 0.749 401 E HN 0.663 nan 8.360 nan 0.000 0.453 402 L N -0.756 120.481 121.223 0.023 0.000 2.307 402 L HA -0.041 4.297 4.340 -0.005 0.000 0.211 402 L C 2.495 179.537 176.870 0.285 0.000 1.099 402 L CA 0.344 55.245 54.840 0.101 0.000 0.816 402 L CB -0.572 41.687 42.059 0.332 0.000 0.952 402 L HN 0.115 nan 8.230 nan 0.000 0.455 403 Y N 1.695 122.125 120.300 0.217 0.000 2.421 403 Y HA -0.099 4.449 4.550 -0.004 0.000 0.292 403 Y C 2.539 178.596 175.900 0.261 0.000 1.136 403 Y CA 0.997 59.299 58.100 0.336 0.000 1.255 403 Y CB -0.276 38.337 38.460 0.255 0.000 0.991 403 Y HN -0.013 nan 8.280 nan 0.000 0.552 404 R N -0.169 120.314 120.500 -0.029 0.000 2.093 404 R HA -0.071 4.266 4.340 -0.005 0.000 0.224 404 R C 2.277 178.510 176.300 -0.112 0.000 1.101 404 R CA 1.485 57.508 56.100 -0.129 0.000 0.979 404 R CB -0.061 30.105 30.300 -0.223 0.000 0.877 404 R HN 0.447 nan 8.270 nan 0.000 0.441 405 Q N -1.596 118.060 119.800 -0.240 0.000 2.230 405 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 405 Q C 1.448 177.319 176.000 -0.216 0.000 0.963 405 Q CA 1.247 56.791 55.803 -0.432 0.000 0.866 405 Q CB 0.025 28.115 28.738 -1.080 0.000 0.931 405 Q HN 0.455 nan 8.270 nan 0.000 0.452 406 W N 0.403 121.784 121.300 0.134 0.000 2.441 406 W HA -0.090 4.567 4.660 -0.005 0.000 0.302 406 W C 2.389 178.997 176.519 0.147 0.000 1.191 406 W CA 0.933 58.440 57.345 0.270 0.000 1.327 406 W CB -0.149 29.543 29.460 0.388 0.000 1.128 406 W HN 0.015 nan 8.180 nan 0.000 0.522 407 T N 0.161 114.883 114.554 0.279 0.000 2.720 407 T HA -0.209 4.138 4.350 -0.005 0.000 0.268 407 T C 1.035 175.720 174.700 -0.025 0.000 1.037 407 T CA 1.831 63.962 62.100 0.051 0.000 1.144 407 T CB -0.458 68.375 68.868 -0.058 0.000 0.864 407 T HN 0.025 nan 8.240 nan 0.000 0.444 408 D N 0.813 121.211 120.400 -0.003 0.000 2.077 408 D HA -0.010 4.628 4.640 -0.005 0.000 0.196 408 D C 2.414 178.675 176.300 -0.064 0.000 0.986 408 D CA 0.932 54.907 54.000 -0.042 0.000 0.829 408 D CB -0.299 40.470 40.800 -0.051 0.000 0.983 408 D HN 0.251 nan 8.370 nan 0.000 0.453 409 R N -0.005 120.496 120.500 0.001 0.000 2.140 409 R HA -0.187 4.150 4.340 -0.005 0.000 0.250 409 R C 2.366 178.634 176.300 -0.053 0.000 1.150 409 R CA 1.056 57.182 56.100 0.042 0.000 0.966 409 R CB -0.441 29.984 30.300 0.208 0.000 0.869 409 R HN 0.189 nan 8.270 nan 0.000 0.445 410 I N -0.057 120.402 120.570 -0.184 0.000 2.286 410 I HA -0.226 3.942 4.170 -0.005 0.000 0.245 410 I C 1.793 177.474 176.117 -0.727 0.000 1.104 410 I CA 1.302 62.188 61.300 -0.690 0.000 1.397 410 I CB 0.032 37.367 38.000 -1.108 0.000 1.072 410 I HN 0.111 nan 8.210 nan 0.000 0.417 411 M N -0.084 119.210 119.600 -0.511 0.000 2.149 411 M HA -0.226 4.252 4.480 -0.005 0.000 0.261 411 M C 2.167 177.986 176.300 -0.803 0.000 1.064 411 M CA 1.459 56.352 55.300 -0.679 0.000 1.102 411 M CB -1.477 30.821 32.600 -0.502 0.000 1.369 411 M HN 0.347 nan 8.290 nan 0.000 0.408 412 E N 0.040 120.014 120.200 -0.377 0.000 2.031 412 E HA -0.249 4.098 4.350 -0.005 0.000 0.193 412 E C 1.992 178.511 176.600 -0.134 0.000 0.994 412 E CA 1.582 57.886 56.400 -0.159 0.000 0.800 412 E CB -0.022 29.638 29.700 -0.066 0.000 0.752 412 E HN 0.611 nan 8.360 nan 0.000 0.447 413 E N -0.500 119.583 120.200 -0.195 0.000 2.058 413 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 413 E C 1.912 178.475 176.600 -0.062 0.000 0.997 413 E CA 1.229 57.546 56.400 -0.137 0.000 0.801 413 E CB -0.138 29.453 29.700 -0.183 0.000 0.746 413 E HN 0.170 nan 8.360 nan 0.000 0.450 414 F N 0.014 119.837 119.950 -0.211 0.000 2.146 414 F HA -0.108 4.416 4.527 -0.005 0.000 0.298 414 F C 2.049 177.827 175.800 -0.036 0.000 1.096 414 F CA 0.762 58.654 58.000 -0.181 0.000 1.275 414 F CB -0.829 37.994 39.000 -0.294 0.000 1.008 414 F HN 0.115 nan 8.300 nan 0.000 0.480 415 F N 0.005 120.023 119.950 0.113 0.000 2.293 415 F HA -0.140 4.385 4.527 -0.003 0.000 0.300 415 F C 2.445 178.247 175.800 0.003 0.000 1.086 415 F CA 0.542 58.556 58.000 0.025 0.000 1.375 415 F CB -1.407 37.587 39.000 -0.010 0.000 1.045 415 F HN 0.057 nan 8.300 nan 0.000 0.516 416 Q N 0.369 120.263 119.800 0.156 0.000 2.050 416 Q HA -0.250 4.087 4.340 -0.005 0.000 0.202 416 Q C 2.322 178.347 176.000 0.041 0.000 0.980 416 Q CA 1.721 57.568 55.803 0.074 0.000 0.840 416 Q CB -0.459 28.297 28.738 0.031 0.000 0.898 416 Q HN 0.539 nan 8.270 nan 0.000 0.424 417 Q N -0.784 119.034 119.800 0.030 0.000 2.084 417 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 417 Q C 1.904 177.941 176.000 0.062 0.000 0.978 417 Q CA 1.541 57.317 55.803 -0.046 0.000 0.844 417 Q CB -0.317 28.393 28.738 -0.048 0.000 0.898 417 Q HN 0.425 nan 8.270 nan 0.000 0.426 418 G N 0.724 109.593 108.800 0.115 0.000 2.459 418 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.217 418 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.217 418 G C 0.857 175.804 174.900 0.080 0.000 1.183 418 G CA 1.165 46.330 45.100 0.108 0.000 0.776 418 G HN 0.431 nan 8.290 nan 0.000 0.552 419 D N 0.115 120.552 120.400 0.061 0.000 2.219 419 D HA -0.029 4.608 4.640 -0.005 0.000 0.205 419 D C 2.162 178.507 176.300 0.075 0.000 0.970 419 D CA 0.798 54.826 54.000 0.046 0.000 0.851 419 D CB -0.132 40.684 40.800 0.027 0.000 0.943 419 D HN 0.363 nan 8.370 nan 0.000 0.488 420 K N 0.589 121.045 120.400 0.094 0.000 2.103 420 K HA -0.085 4.232 4.320 -0.005 0.000 0.204 420 K C 1.813 178.541 176.600 0.212 0.000 1.052 420 K CA 0.799 57.169 56.287 0.138 0.000 0.945 420 K CB 0.198 32.765 32.500 0.110 0.000 0.722 420 K HN 0.056 nan 8.250 nan 0.000 0.443 421 E N -0.003 120.341 120.200 0.239 0.000 2.077 421 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 421 E C 2.078 178.744 176.600 0.110 0.000 0.989 421 E CA 0.988 57.512 56.400 0.207 0.000 0.800 421 E CB 0.026 29.842 29.700 0.193 0.000 0.746 421 E HN 0.186 nan 8.360 nan 0.000 0.452 422 R N 1.119 121.675 120.500 0.093 0.000 2.080 422 R HA -0.197 4.140 4.340 -0.005 0.000 0.236 422 R C 2.001 178.337 176.300 0.060 0.000 1.137 422 R CA 1.743 57.884 56.100 0.067 0.000 0.943 422 R CB -0.032 30.307 30.300 0.064 0.000 0.846 422 R HN 0.063 nan 8.270 nan 0.000 0.431 423 E N -0.609 119.632 120.200 0.068 0.000 2.273 423 E HA -0.203 4.144 4.350 -0.005 0.000 0.198 423 E C 1.938 178.568 176.600 0.049 0.000 1.002 423 E CA 1.185 57.619 56.400 0.057 0.000 0.828 423 E CB 0.097 29.836 29.700 0.064 0.000 0.747 423 E HN 0.215 nan 8.360 nan 0.000 0.491 424 R N -1.618 118.915 120.500 0.054 0.000 2.223 424 R HA 0.080 4.417 4.340 -0.005 0.000 0.198 424 R C 1.031 177.338 176.300 0.013 0.000 0.984 424 R CA 0.670 56.786 56.100 0.027 0.000 1.018 424 R CB 0.638 30.946 30.300 0.013 0.000 0.945 424 R HN 0.231 nan 8.270 nan 0.000 0.479 425 G N 1.408 110.222 108.800 0.022 0.000 2.136 425 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.242 425 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.242 425 G C 0.119 175.024 174.900 0.007 0.000 0.989 425 G CA 0.488 45.596 45.100 0.014 0.000 0.682 425 G HN 0.315 nan 8.290 nan 0.000 0.522 426 M N -0.934 118.671 119.600 0.008 0.000 2.444 426 M HA 0.772 5.250 4.480 -0.005 0.000 0.319 426 M C 0.124 176.433 176.300 0.016 0.000 1.183 426 M CA -0.804 54.495 55.300 -0.002 0.000 1.032 426 M CB 1.062 33.644 32.600 -0.029 0.000 1.569 426 M HN 0.036 nan 8.290 nan 0.000 0.468 427 E N 1.802 122.007 120.200 0.010 0.000 2.465 427 E HA 0.118 4.465 4.350 -0.005 0.000 0.260 427 E C -0.316 176.302 176.600 0.030 0.000 0.980 427 E CA -0.230 56.180 56.400 0.017 0.000 0.927 427 E CB 0.587 30.292 29.700 0.009 0.000 0.934 427 E HN 0.390 nan 8.360 nan 0.000 0.459 428 I N 1.647 122.238 120.570 0.034 0.000 3.079 428 I HA 0.052 4.219 4.170 -0.005 0.000 0.295 428 I C 0.378 176.511 176.117 0.027 0.000 1.094 428 I CA -0.022 61.303 61.300 0.042 0.000 1.295 428 I CB 0.919 38.942 38.000 0.038 0.000 1.443 428 I HN 0.325 nan 8.210 nan 0.000 0.607 429 S N 3.850 119.563 115.700 0.021 0.000 2.474 429 S HA 0.308 4.775 4.470 -0.005 0.000 0.321 429 S C -1.852 172.739 174.600 -0.015 0.000 1.080 429 S CA -1.001 57.193 58.200 -0.010 0.000 1.106 429 S CB 1.500 64.679 63.200 -0.035 0.000 0.984 429 S HN 0.388 nan 8.310 nan 0.000 0.464 430 P HA -0.143 nan 4.420 nan 0.000 0.223 430 P C 1.201 178.498 177.300 -0.004 0.000 1.140 430 P CA 0.993 64.089 63.100 -0.007 0.000 0.783 430 P CB 0.099 31.792 31.700 -0.013 0.000 0.759 431 M N -1.777 117.796 119.600 -0.045 0.000 2.325 431 M HA -0.023 4.454 4.480 -0.005 0.000 0.265 431 M C 1.265 177.572 176.300 0.012 0.000 1.094 431 M CA 1.350 56.601 55.300 -0.082 0.000 1.161 431 M CB -0.971 31.473 32.600 -0.260 0.000 1.358 431 M HN -0.046 nan 8.290 nan 0.000 0.446 432 C N 0.678 119.983 119.300 0.009 0.000 2.673 432 C HA 0.165 4.623 4.460 -0.005 0.000 0.274 432 C C 0.744 175.910 174.990 0.292 0.000 1.276 432 C CA -0.952 58.174 59.018 0.181 0.000 1.701 432 C CB -1.405 26.369 27.740 0.057 0.000 1.836 432 C HN 0.351 nan 8.230 nan 0.000 0.596 433 D N 1.830 122.310 120.400 0.134 0.000 2.347 433 D HA 0.083 4.720 4.640 -0.005 0.000 0.235 433 D C 1.213 177.303 176.300 -0.350 0.000 1.149 433 D CA -0.064 53.901 54.000 -0.059 0.000 0.850 433 D CB 0.820 41.599 40.800 -0.034 0.000 1.061 433 D HN 0.506 nan 8.370 nan 0.000 0.487 434 K N 3.391 123.342 120.400 -0.748 0.000 2.442 434 K HA -0.136 4.181 4.320 -0.005 0.000 0.198 434 K C 0.800 176.993 176.600 -0.679 0.000 1.042 434 K CA 0.962 56.472 56.287 -1.294 0.000 0.958 434 K CB 0.018 31.795 32.500 -1.205 0.000 0.766 434 K HN 0.387 nan 8.250 nan 0.000 0.474 435 H N 0.878 119.784 119.070 -0.273 0.000 2.448 435 H HA -0.007 4.547 4.556 -0.002 0.000 0.292 435 H C 2.244 177.503 175.328 -0.115 0.000 1.035 435 H CA 1.848 57.801 56.048 -0.158 0.000 1.349 435 H CB 0.181 29.882 29.762 -0.101 0.000 1.425 435 H HN 0.582 nan 8.280 nan 0.000 0.539 436 T N -1.600 112.956 114.554 0.005 0.000 3.045 436 T HA 0.324 4.672 4.350 -0.005 0.000 0.239 436 T C 1.305 176.000 174.700 -0.007 0.000 1.008 436 T CA 0.313 62.416 62.100 0.004 0.000 1.143 436 T CB -0.461 68.416 68.868 0.014 0.000 0.894 436 T HN 0.247 nan 8.240 nan 0.000 0.451 437 A N 1.894 124.703 122.820 -0.018 0.000 2.567 437 A HA 0.476 4.793 4.320 -0.005 0.000 0.240 437 A C 0.495 178.130 177.584 0.084 0.000 1.053 437 A CA -0.009 52.060 52.037 0.053 0.000 0.755 437 A CB -0.279 18.816 19.000 0.159 0.000 0.978 437 A HN 0.526 nan 8.150 nan 0.000 0.507 438 S N 2.118 117.870 115.700 0.086 0.000 2.480 438 S HA 0.346 4.813 4.470 -0.005 0.000 0.286 438 S C 1.125 175.797 174.600 0.119 0.000 1.180 438 S CA -0.648 57.606 58.200 0.090 0.000 1.075 438 S CB 0.983 64.219 63.200 0.058 0.000 0.996 438 S HN 0.592 nan 8.310 nan 0.000 0.487 439 V N 5.155 125.156 119.914 0.144 0.000 2.379 439 V HA -0.057 4.060 4.120 -0.005 0.000 0.245 439 V C 2.123 178.255 176.094 0.063 0.000 1.044 439 V CA 1.782 64.154 62.300 0.119 0.000 1.036 439 V CB -0.786 31.124 31.823 0.146 0.000 0.664 439 V HN 0.767 nan 8.190 nan 0.000 0.453 440 E N 0.575 120.848 120.200 0.122 0.000 2.012 440 E HA -0.208 4.140 4.350 -0.005 0.000 0.197 440 E C 2.202 178.845 176.600 0.071 0.000 1.007 440 E CA 1.337 57.838 56.400 0.168 0.000 0.816 440 E CB -0.401 29.400 29.700 0.167 0.000 0.762 440 E HN 0.449 nan 8.360 nan 0.000 0.451 441 K N 0.591 121.029 120.400 0.063 0.000 2.218 441 K HA -0.129 4.188 4.320 -0.005 0.000 0.205 441 K C 2.212 178.832 176.600 0.034 0.000 1.046 441 K CA 1.373 57.689 56.287 0.049 0.000 0.933 441 K CB -0.245 32.279 32.500 0.039 0.000 0.728 441 K HN 0.207 nan 8.250 nan 0.000 0.454 442 S N 0.786 116.495 115.700 0.015 0.000 2.383 442 S HA -0.123 4.344 4.470 -0.005 0.000 0.227 442 S C 1.851 176.466 174.600 0.026 0.000 1.026 442 S CA 0.629 58.831 58.200 0.004 0.000 0.981 442 S CB -0.050 63.142 63.200 -0.013 0.000 0.818 442 S HN 0.192 nan 8.310 nan 0.000 0.472 443 Q N 1.004 120.771 119.800 -0.054 0.000 2.187 443 Q HA 0.177 4.514 4.340 -0.005 0.000 0.199 443 Q C 2.487 178.570 176.000 0.138 0.000 0.957 443 Q CA 0.916 56.718 55.803 -0.001 0.000 0.857 443 Q CB -0.794 27.648 28.738 -0.494 0.000 0.929 443 Q HN 0.581 nan 8.270 nan 0.000 0.453 444 V N 0.056 120.033 119.914 0.105 0.000 2.667 444 V HA -0.070 4.048 4.120 -0.005 0.000 0.252 444 V C 2.140 178.347 176.094 0.188 0.000 1.065 444 V CA 1.755 64.150 62.300 0.160 0.000 1.083 444 V CB -0.898 31.011 31.823 0.143 0.000 0.692 444 V HN 0.370 nan 8.190 nan 0.000 0.468 445 G N -1.153 107.745 108.800 0.162 0.000 2.494 445 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.216 445 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.216 445 G C 1.424 176.477 174.900 0.255 0.000 1.140 445 G CA 0.330 45.521 45.100 0.152 0.000 0.801 445 G HN 0.456 nan 8.290 nan 0.000 0.536 446 F N 1.193 121.196 119.950 0.088 0.000 2.293 446 F HA 0.257 4.782 4.527 -0.005 0.000 0.297 446 F C 2.187 178.074 175.800 0.144 0.000 1.089 446 F CA 0.280 58.337 58.000 0.096 0.000 1.377 446 F CB -0.023 39.019 39.000 0.070 0.000 1.051 446 F HN 0.075 nan 8.300 nan 0.000 0.511 447 I N -0.149 120.492 120.570 0.118 0.000 2.270 447 I HA -0.209 3.959 4.170 -0.005 0.000 0.239 447 I C 2.016 178.202 176.117 0.115 0.000 1.080 447 I CA 1.172 62.487 61.300 0.025 0.000 1.383 447 I CB -0.557 37.501 38.000 0.095 0.000 1.097 447 I HN -0.087 nan 8.210 nan 0.000 0.420 448 D N 0.241 120.757 120.400 0.194 0.000 2.221 448 D HA -0.201 4.436 4.640 -0.005 0.000 0.204 448 D C 1.688 178.063 176.300 0.125 0.000 0.982 448 D CA 1.805 55.916 54.000 0.185 0.000 0.857 448 D CB -0.055 40.873 40.800 0.214 0.000 0.934 448 D HN 0.416 nan 8.370 nan 0.000 0.475 449 Y N -0.765 119.586 120.300 0.085 0.000 2.462 449 Y HA 0.284 4.832 4.550 -0.004 0.000 0.253 449 Y C 2.024 177.966 175.900 0.071 0.000 1.095 449 Y CA -0.100 58.053 58.100 0.087 0.000 1.283 449 Y CB 0.748 39.262 38.460 0.091 0.000 1.138 449 Y HN -0.088 nan 8.280 nan 0.000 0.522 450 I N -2.414 118.222 120.570 0.111 0.000 3.674 450 I HA -0.042 4.125 4.170 -0.005 0.000 0.248 450 I C 1.668 177.721 176.117 -0.107 0.000 1.134 450 I CA 0.342 61.610 61.300 -0.053 0.000 1.519 450 I CB -0.289 37.598 38.000 -0.188 0.000 1.598 450 I HN -0.250 nan 8.210 nan 0.000 0.442 451 V N 1.020 120.754 119.914 -0.301 0.000 2.307 451 V HA -0.271 3.846 4.120 -0.005 0.000 0.245 451 V C 2.469 178.643 176.094 0.133 0.000 1.045 451 V CA 2.319 64.536 62.300 -0.138 0.000 1.024 451 V CB -1.035 30.588 31.823 -0.333 0.000 0.651 451 V HN 0.461 nan 8.190 nan 0.000 0.449 452 H N 1.679 120.756 119.070 0.013 0.000 2.293 452 H HA -0.080 4.473 4.556 -0.005 0.000 0.300 452 H C -0.139 175.247 175.328 0.096 0.000 1.082 452 H CA 2.244 58.332 56.048 0.067 0.000 1.308 452 H CB -1.409 28.371 29.762 0.031 0.000 1.375 452 H HN 0.295 nan 8.280 nan 0.000 0.495 453 P HA -0.170 nan 4.420 nan 0.000 0.216 453 P C 1.770 179.037 177.300 -0.054 0.000 1.150 453 P CA 1.248 64.275 63.100 -0.122 0.000 0.843 453 P CB -0.108 31.595 31.700 0.005 0.000 0.787 454 L N -1.720 119.523 121.223 0.033 0.000 1.988 454 L HA -0.012 4.326 4.340 -0.005 0.000 0.207 454 L C 2.051 178.907 176.870 -0.023 0.000 1.071 454 L CA 1.740 56.578 54.840 -0.004 0.000 0.744 454 L CB -1.464 40.574 42.059 -0.034 0.000 0.893 454 L HN -0.084 nan 8.230 nan 0.000 0.433 455 W N 0.307 121.595 121.300 -0.019 0.000 2.611 455 W HA -0.076 4.581 4.660 -0.005 0.000 0.251 455 W C 2.519 179.068 176.519 0.050 0.000 1.265 455 W CA 1.145 58.512 57.345 0.036 0.000 1.295 455 W CB -0.027 29.434 29.460 0.001 0.000 1.129 455 W HN 0.381 nan 8.180 nan 0.000 0.630 456 E N -0.453 119.813 120.200 0.110 0.000 2.112 456 E HA -0.132 4.215 4.350 -0.005 0.000 0.190 456 E C 1.667 178.279 176.600 0.019 0.000 0.979 456 E CA 1.612 58.010 56.400 -0.004 0.000 0.814 456 E CB -0.059 29.473 29.700 -0.279 0.000 0.762 456 E HN 0.074 nan 8.360 nan 0.000 0.460 457 T N 0.705 115.270 114.554 0.017 0.000 2.857 457 T HA -0.127 4.220 4.350 -0.005 0.000 0.266 457 T C 1.244 175.975 174.700 0.052 0.000 1.048 457 T CA 0.887 62.995 62.100 0.013 0.000 1.139 457 T CB -0.344 68.525 68.868 0.001 0.000 0.874 457 T HN 0.419 nan 8.240 nan 0.000 0.455 458 W N 2.035 123.277 121.300 -0.097 0.000 2.436 458 W HA 0.077 4.735 4.660 -0.004 0.000 0.284 458 W C 2.297 178.792 176.519 -0.039 0.000 1.225 458 W CA 0.883 58.159 57.345 -0.115 0.000 1.271 458 W CB -0.332 28.967 29.460 -0.268 0.000 1.114 458 W HN 0.283 nan 8.180 nan 0.000 0.559 459 A N 0.356 123.262 122.820 0.145 0.000 1.969 459 A HA -0.234 4.084 4.320 -0.005 0.000 0.218 459 A C 1.721 179.258 177.584 -0.078 0.000 1.169 459 A CA 2.038 54.107 52.037 0.053 0.000 0.635 459 A CB -1.060 18.022 19.000 0.136 0.000 0.810 459 A HN 0.255 nan 8.150 nan 0.000 0.445 460 D N -0.394 119.967 120.400 -0.065 0.000 2.117 460 D HA -0.134 4.503 4.640 -0.005 0.000 0.197 460 D C 1.797 178.005 176.300 -0.154 0.000 0.987 460 D CA 1.195 55.144 54.000 -0.086 0.000 0.829 460 D CB -0.216 40.548 40.800 -0.059 0.000 0.961 460 D HN 0.277 nan 8.370 nan 0.000 0.460 461 L N 0.529 121.608 121.223 -0.241 0.000 1.994 461 L HA -0.104 4.234 4.340 -0.005 0.000 0.208 461 L C 1.944 178.593 176.870 -0.368 0.000 1.071 461 L CA 1.738 56.380 54.840 -0.331 0.000 0.745 461 L CB -0.579 41.178 42.059 -0.502 0.000 0.892 461 L HN 0.103 nan 8.230 nan 0.000 0.431 462 V N -0.853 118.769 119.914 -0.487 0.000 3.331 462 V HA 0.180 4.297 4.120 -0.005 0.000 0.332 462 V C 0.616 176.586 176.094 -0.207 0.000 1.341 462 V CA -0.283 61.788 62.300 -0.381 0.000 1.218 462 V CB -1.587 29.933 31.823 -0.505 0.000 1.152 462 V HN 0.637 nan 8.190 nan 0.000 0.445 463 Q N 1.593 121.296 119.800 -0.161 0.000 2.361 463 Q HA 0.299 4.636 4.340 -0.005 0.000 0.276 463 Q C -1.622 174.332 176.000 -0.077 0.000 1.022 463 Q CA -0.808 54.938 55.803 -0.095 0.000 0.898 463 Q CB 0.511 29.206 28.738 -0.073 0.000 1.246 463 Q HN 0.400 nan 8.270 nan 0.000 0.410 464 P HA 0.056 nan 4.420 nan 0.000 0.262 464 P C -0.352 176.926 177.300 -0.037 0.000 1.304 464 P CA -0.038 63.037 63.100 -0.041 0.000 0.859 464 P CB 0.399 32.081 31.700 -0.030 0.000 1.310 465 D N 1.973 122.346 120.400 -0.045 0.000 2.133 465 D HA -0.180 4.457 4.640 -0.005 0.000 0.192 465 D C 1.557 177.843 176.300 -0.024 0.000 1.001 465 D CA 1.837 55.817 54.000 -0.032 0.000 0.844 465 D CB -0.600 40.181 40.800 -0.031 0.000 0.944 465 D HN 0.245 nan 8.370 nan 0.000 0.447 466 A N 0.513 123.333 122.820 0.001 0.000 2.327 466 A HA 0.002 4.320 4.320 -0.005 0.000 0.228 466 A C 1.793 179.377 177.584 0.001 0.000 1.275 466 A CA 0.034 52.090 52.037 0.032 0.000 0.875 466 A CB 0.072 19.215 19.000 0.239 0.000 0.925 466 A HN -0.045 nan 8.150 nan 0.000 0.493 467 Q N 1.397 121.188 119.800 -0.015 0.000 1.948 467 Q HA -0.206 4.132 4.340 -0.005 0.000 0.205 467 Q C 1.244 177.225 176.000 -0.031 0.000 0.992 467 Q CA 2.339 58.136 55.803 -0.011 0.000 0.849 467 Q CB -0.586 28.145 28.738 -0.011 0.000 0.918 467 Q HN 0.605 nan 8.270 nan 0.000 0.421 468 D N -0.232 120.139 120.400 -0.049 0.000 2.271 468 D HA -0.152 4.485 4.640 -0.005 0.000 0.207 468 D C 1.901 178.140 176.300 -0.102 0.000 0.983 468 D CA 1.104 55.069 54.000 -0.057 0.000 0.878 468 D CB 0.004 40.776 40.800 -0.047 0.000 0.920 468 D HN 0.390 nan 8.370 nan 0.000 0.479 469 I N 0.098 120.562 120.570 -0.177 0.000 2.252 469 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 469 I C 2.356 178.354 176.117 -0.197 0.000 1.102 469 I CA 0.430 61.550 61.300 -0.300 0.000 1.385 469 I CB -0.166 37.510 38.000 -0.541 0.000 1.064 469 I HN 0.003 nan 8.210 nan 0.000 0.414 470 L N 0.817 121.990 121.223 -0.084 0.000 2.083 470 L HA -0.233 4.105 4.340 -0.005 0.000 0.209 470 L C 2.096 178.960 176.870 -0.010 0.000 1.083 470 L CA 1.838 56.678 54.840 -0.000 0.000 0.752 470 L CB -0.743 41.362 42.059 0.077 0.000 0.899 470 L HN 0.184 nan 8.230 nan 0.000 0.433 471 D N -1.144 119.245 120.400 -0.017 0.000 2.106 471 D HA -0.194 4.443 4.640 -0.005 0.000 0.191 471 D C 2.034 178.329 176.300 -0.009 0.000 0.997 471 D CA 2.014 56.009 54.000 -0.007 0.000 0.834 471 D CB -0.163 40.633 40.800 -0.007 0.000 0.956 471 D HN 0.319 nan 8.370 nan 0.000 0.448 472 T N 1.314 115.853 114.554 -0.024 0.000 2.746 472 T HA -0.144 4.203 4.350 -0.005 0.000 0.267 472 T C 1.927 176.619 174.700 -0.013 0.000 1.039 472 T CA 0.386 62.480 62.100 -0.011 0.000 1.142 472 T CB -0.367 68.490 68.868 -0.019 0.000 0.866 472 T HN 0.005 nan 8.240 nan 0.000 0.444 473 L N 1.498 122.685 121.223 -0.060 0.000 1.990 473 L HA -0.127 4.210 4.340 -0.005 0.000 0.213 473 L C 2.483 179.345 176.870 -0.014 0.000 1.072 473 L CA 1.881 56.681 54.840 -0.068 0.000 0.755 473 L CB -0.769 41.249 42.059 -0.069 0.000 0.889 473 L HN 0.279 nan 8.230 nan 0.000 0.432 474 E N -0.956 119.227 120.200 -0.027 0.000 2.077 474 E HA -0.243 4.104 4.350 -0.005 0.000 0.193 474 E C 1.741 178.373 176.600 0.053 0.000 0.989 474 E CA 1.457 57.843 56.400 -0.023 0.000 0.800 474 E CB 0.020 29.697 29.700 -0.038 0.000 0.746 474 E HN 0.556 nan 8.360 nan 0.000 0.452 475 D N 0.456 120.895 120.400 0.065 0.000 2.104 475 D HA -0.149 4.488 4.640 -0.005 0.000 0.194 475 D C 1.613 178.028 176.300 0.192 0.000 0.994 475 D CA 0.914 54.979 54.000 0.108 0.000 0.830 475 D CB -0.461 40.384 40.800 0.075 0.000 0.959 475 D HN 0.155 nan 8.370 nan 0.000 0.452 476 N N 0.327 119.153 118.700 0.211 0.000 2.309 476 N HA -0.105 4.632 4.740 -0.005 0.000 0.182 476 N C 1.705 177.534 175.510 0.531 0.000 1.018 476 N CA 0.355 53.636 53.050 0.384 0.000 0.876 476 N CB -0.094 38.654 38.487 0.435 0.000 0.972 476 N HN 0.154 nan 8.380 nan 0.000 0.434 477 R N 1.261 121.971 120.500 0.349 0.000 2.057 477 R HA 0.062 4.399 4.340 -0.005 0.000 0.229 477 R C 0.998 177.469 176.300 0.285 0.000 1.136 477 R CA 1.025 57.312 56.100 0.313 0.000 0.952 477 R CB -0.367 30.023 30.300 0.150 0.000 0.848 477 R HN 0.093 nan 8.270 nan 0.000 0.430 478 N N 0.068 118.894 118.700 0.211 0.000 2.364 478 N HA -0.171 4.566 4.740 -0.005 0.000 0.183 478 N C 1.139 176.763 175.510 0.190 0.000 1.022 478 N CA 1.058 54.205 53.050 0.161 0.000 0.883 478 N CB -0.369 38.189 38.487 0.117 0.000 0.965 478 N HN 0.329 nan 8.380 nan 0.000 0.438 479 W N 0.219 121.572 121.300 0.089 0.000 2.444 479 W HA -0.057 4.601 4.660 -0.003 0.000 0.308 479 W C 1.614 178.139 176.519 0.010 0.000 1.183 479 W CA 0.949 58.303 57.345 0.015 0.000 1.340 479 W CB -0.707 28.724 29.460 -0.049 0.000 1.138 479 W HN -0.009 nan 8.180 nan 0.000 0.510 480 Y N 0.937 121.395 120.300 0.264 0.000 2.315 480 Y HA -0.294 4.253 4.550 -0.005 0.000 0.288 480 Y C 2.587 178.437 175.900 -0.083 0.000 1.154 480 Y CA 2.209 60.345 58.100 0.059 0.000 1.229 480 Y CB -0.986 37.611 38.460 0.228 0.000 0.980 480 Y HN 0.092 nan 8.280 nan 0.000 0.540 481 Q N 0.182 120.054 119.800 0.120 0.000 2.119 481 Q HA -0.160 4.177 4.340 -0.005 0.000 0.201 481 Q C 2.405 178.363 176.000 -0.070 0.000 0.972 481 Q CA 1.909 57.739 55.803 0.045 0.000 0.847 481 Q CB -0.419 28.357 28.738 0.064 0.000 0.903 481 Q HN 0.408 nan 8.270 nan 0.000 0.433 482 S N -1.163 114.424 115.700 -0.189 0.000 2.447 482 S HA -0.073 4.394 4.470 -0.005 0.000 0.233 482 S C 1.607 176.001 174.600 -0.345 0.000 1.006 482 S CA 0.812 58.847 58.200 -0.274 0.000 0.957 482 S CB -0.151 62.833 63.200 -0.359 0.000 0.773 482 S HN 0.331 nan 8.310 nan 0.000 0.507 483 M N 1.620 120.965 119.600 -0.425 0.000 2.595 483 M HA 0.378 4.855 4.480 -0.005 0.000 0.248 483 M C 0.336 176.548 176.300 -0.147 0.000 1.119 483 M CA 0.299 55.386 55.300 -0.354 0.000 1.079 483 M CB -0.880 31.450 32.600 -0.450 0.000 1.472 483 M HN 0.482 nan 8.290 nan 0.000 0.501 484 I N -0.594 119.921 120.570 -0.093 0.000 2.493 484 I HA 0.536 4.704 4.170 -0.005 0.000 0.298 484 I C -2.319 173.773 176.117 -0.042 0.000 0.998 484 I CA -2.009 59.267 61.300 -0.040 0.000 1.137 484 I CB 0.776 38.774 38.000 -0.003 0.000 1.310 484 I HN -0.087 nan 8.210 nan 0.000 0.445 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 485 P CB 0.000 31.687 31.700 -0.022 0.000 0.726