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 2cch_1_B DATA FIRST_RESID 173 DATA SEQUENCE NEVPDYHEDI HTYLREMEVK CKPKVGYMKK QPDITNSMRA ILVDWLVEVG DATA SEQUENCE EEYKLQNETL HLAVNYIDRF LSSMSVLRGK LQLVGTAAML LASKFEEIYP DATA SEQUENCE PEVAEFVYIT DDTYTKKQVL RMEHLVLKVL TFDLAAPTVN QFLTQYFLHQ DATA SEQUENCE QPANCKVESL AMFLGELSLI DADPYLKYLP SVIAGAAFHL ALYTVTGQSW DATA SEQUENCE PESLIRKTGY TLESLKPCLM DLHQTYLKAP QHAQQSIREK YKNSKYHGVS DATA SEQUENCE LLNPPETLNL 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 173 N HA 0.000 nan 4.740 nan 0.000 0.220 173 N C 0.000 175.525 175.510 0.025 0.000 1.280 173 N CA 0.000 53.063 53.050 0.022 0.000 0.885 173 N CB 0.000 38.509 38.487 0.037 0.000 1.341 174 E N 2.314 122.545 120.200 0.052 0.000 2.415 174 E HA 0.122 4.468 4.350 -0.007 0.000 0.263 174 E C -0.558 176.046 176.600 0.007 0.000 0.995 174 E CA -0.153 56.284 56.400 0.062 0.000 0.915 174 E CB 0.903 30.685 29.700 0.136 0.000 0.951 174 E HN 0.206 nan 8.360 nan 0.000 0.449 175 V N 7.112 127.011 119.914 -0.024 0.000 2.599 175 V HA 0.037 4.153 4.120 -0.007 0.000 0.300 175 V C -1.663 174.280 176.094 -0.251 0.000 1.034 175 V CA -0.898 61.344 62.300 -0.096 0.000 1.115 175 V CB 1.083 32.871 31.823 -0.057 0.000 0.934 175 V HN 0.769 nan 8.190 nan 0.000 0.485 176 P HA 0.192 nan 4.420 nan 0.000 0.249 176 P C 0.531 177.539 177.300 -0.488 0.000 1.583 176 P CA -0.165 62.389 63.100 -0.910 0.000 0.988 176 P CB 0.338 31.654 31.700 -0.641 0.000 1.530 177 D N 0.169 120.402 120.400 -0.279 0.000 2.149 177 D HA -0.204 4.432 4.640 -0.007 0.000 0.194 177 D C 0.792 176.861 176.300 -0.386 0.000 1.001 177 D CA 1.730 55.539 54.000 -0.318 0.000 0.849 177 D CB -0.412 40.171 40.800 -0.362 0.000 0.939 177 D HN 0.366 nan 8.370 nan 0.000 0.449 178 Y N -0.779 119.548 120.300 0.044 0.000 2.507 178 Y HA 0.106 4.651 4.550 -0.007 0.000 0.254 178 Y C 1.717 177.742 175.900 0.208 0.000 1.171 178 Y CA -0.226 57.939 58.100 0.108 0.000 1.238 178 Y CB 0.058 38.571 38.460 0.090 0.000 1.148 178 Y HN 0.012 nan 8.280 nan 0.000 0.525 179 H N 0.274 119.421 119.070 0.128 0.000 2.319 179 H HA -0.182 4.369 4.556 -0.008 0.000 0.299 179 H C 2.116 177.526 175.328 0.136 0.000 1.092 179 H CA 1.838 57.956 56.048 0.116 0.000 1.302 179 H CB -0.099 29.710 29.762 0.078 0.000 1.373 179 H HN 0.445 nan 8.280 nan 0.000 0.497 180 E N 0.296 120.640 120.200 0.240 0.000 2.072 180 E HA -0.171 4.175 4.350 -0.007 0.000 0.191 180 E C 1.417 178.147 176.600 0.217 0.000 0.985 180 E CA 1.146 57.664 56.400 0.197 0.000 0.801 180 E CB 0.151 29.923 29.700 0.120 0.000 0.750 180 E HN 0.366 nan 8.360 nan 0.000 0.452 181 D N 0.577 121.095 120.400 0.196 0.000 2.104 181 D HA -0.180 4.456 4.640 -0.007 0.000 0.194 181 D C 2.030 178.463 176.300 0.221 0.000 0.994 181 D CA 1.118 55.237 54.000 0.199 0.000 0.830 181 D CB -0.223 40.713 40.800 0.227 0.000 0.959 181 D HN 0.324 nan 8.370 nan 0.000 0.452 182 I N -0.052 120.654 120.570 0.227 0.000 2.252 182 I HA -0.263 3.902 4.170 -0.007 0.000 0.245 182 I C 2.366 178.582 176.117 0.165 0.000 1.102 182 I CA 0.956 62.370 61.300 0.190 0.000 1.385 182 I CB -0.251 37.827 38.000 0.130 0.000 1.064 182 I HN 0.059 nan 8.210 nan 0.000 0.414 183 H N 0.915 120.041 119.070 0.093 0.000 2.290 183 H HA -0.187 4.365 4.556 -0.007 0.000 0.298 183 H C 2.266 177.685 175.328 0.152 0.000 1.087 183 H CA 2.527 58.633 56.048 0.097 0.000 1.291 183 H CB -0.253 29.586 29.762 0.128 0.000 1.369 183 H HN 0.112 nan 8.280 nan 0.000 0.492 184 T N -0.151 114.507 114.554 0.175 0.000 2.665 184 T HA -0.243 4.102 4.350 -0.007 0.000 0.268 184 T C 1.601 176.362 174.700 0.102 0.000 1.035 184 T CA 1.662 63.836 62.100 0.124 0.000 1.151 184 T CB -0.738 68.232 68.868 0.170 0.000 0.862 184 T HN 0.424 nan 8.240 nan 0.000 0.438 185 Y N 1.701 122.017 120.300 0.026 0.000 2.145 185 Y HA -0.056 4.490 4.550 -0.006 0.000 0.286 185 Y C 2.029 177.931 175.900 0.004 0.000 1.145 185 Y CA 0.971 59.082 58.100 0.018 0.000 1.148 185 Y CB -0.624 37.849 38.460 0.022 0.000 0.981 185 Y HN 0.152 nan 8.280 nan 0.000 0.507 186 L N -0.471 120.663 121.223 -0.147 0.000 2.083 186 L HA -0.231 4.104 4.340 -0.007 0.000 0.209 186 L C 2.629 179.496 176.870 -0.005 0.000 1.083 186 L CA 1.134 55.858 54.840 -0.193 0.000 0.752 186 L CB -0.535 41.332 42.059 -0.320 0.000 0.899 186 L HN 0.093 nan 8.230 nan 0.000 0.433 187 R N 0.159 120.662 120.500 0.005 0.000 2.096 187 R HA -0.188 4.148 4.340 -0.007 0.000 0.235 187 R C 2.053 178.338 176.300 -0.025 0.000 1.127 187 R CA 1.335 57.441 56.100 0.010 0.000 0.968 187 R CB -0.448 29.806 30.300 -0.077 0.000 0.861 187 R HN 0.518 nan 8.270 nan 0.000 0.440 188 E N -0.009 120.148 120.200 -0.073 0.000 2.047 188 E HA -0.140 4.206 4.350 -0.007 0.000 0.191 188 E C 1.648 178.173 176.600 -0.126 0.000 0.987 188 E CA 0.932 57.285 56.400 -0.077 0.000 0.799 188 E CB 0.137 29.800 29.700 -0.061 0.000 0.752 188 E HN 0.033 nan 8.360 nan 0.000 0.449 189 M N 1.088 120.533 119.600 -0.257 0.000 2.319 189 M HA -0.094 4.382 4.480 -0.007 0.000 0.265 189 M C 2.022 178.267 176.300 -0.091 0.000 1.068 189 M CA 1.357 56.515 55.300 -0.237 0.000 1.118 189 M CB -0.837 31.505 32.600 -0.430 0.000 1.395 189 M HN 0.268 nan 8.290 nan 0.000 0.435 190 E N -0.167 120.015 120.200 -0.030 0.000 2.204 190 E HA -0.086 4.260 4.350 -0.007 0.000 0.194 190 E C 1.750 178.360 176.600 0.016 0.000 0.989 190 E CA 1.111 57.532 56.400 0.034 0.000 0.824 190 E CB -0.481 29.284 29.700 0.107 0.000 0.756 190 E HN 0.256 nan 8.360 nan 0.000 0.477 191 V N 1.425 121.339 119.914 0.001 0.000 2.453 191 V HA -0.179 3.937 4.120 -0.007 0.000 0.247 191 V C 2.185 178.279 176.094 0.000 0.000 1.048 191 V CA 1.950 64.252 62.300 0.004 0.000 1.049 191 V CB -0.366 31.459 31.823 0.005 0.000 0.672 191 V HN 0.232 nan 8.190 nan 0.000 0.457 192 K N 0.135 120.528 120.400 -0.011 0.000 2.167 192 K HA -0.096 4.220 4.320 -0.007 0.000 0.203 192 K C 2.086 178.684 176.600 -0.002 0.000 1.052 192 K CA 1.612 57.894 56.287 -0.008 0.000 0.956 192 K CB -0.292 32.198 32.500 -0.017 0.000 0.735 192 K HN 0.697 nan 8.250 nan 0.000 0.451 193 C N 0.418 119.718 119.300 -0.000 0.000 2.563 193 C HA 0.213 4.669 4.460 -0.007 0.000 0.268 193 C C 0.918 175.923 174.990 0.025 0.000 1.365 193 C CA -1.008 58.017 59.018 0.012 0.000 1.754 193 C CB -0.751 26.998 27.740 0.015 0.000 1.932 193 C HN 0.071 nan 8.230 nan 0.000 0.536 194 K N 3.449 123.864 120.400 0.026 0.000 2.530 194 K HA 0.143 4.459 4.320 -0.007 0.000 0.280 194 K C -1.863 174.760 176.600 0.038 0.000 1.004 194 K CA -0.940 55.369 56.287 0.037 0.000 1.071 194 K CB 0.129 32.646 32.500 0.029 0.000 0.876 194 K HN 0.325 nan 8.250 nan 0.000 0.487 195 P HA 0.061 nan 4.420 nan 0.000 0.275 195 P C -1.041 176.312 177.300 0.088 0.000 1.266 195 P CA -0.246 62.890 63.100 0.060 0.000 0.793 195 P CB 0.447 32.207 31.700 0.101 0.000 1.074 196 K N 0.317 120.781 120.400 0.106 0.000 2.349 196 K HA 0.121 4.436 4.320 -0.007 0.000 0.289 196 K C 1.340 178.050 176.600 0.182 0.000 1.064 196 K CA -0.370 55.990 56.287 0.122 0.000 0.947 196 K CB 0.194 32.754 32.500 0.098 0.000 1.007 196 K HN 0.097 nan 8.250 nan 0.000 0.478 197 V N 2.609 122.568 119.914 0.075 0.000 2.392 197 V HA -0.211 3.905 4.120 -0.007 0.000 0.249 197 V C 1.655 177.726 176.094 -0.040 0.000 1.059 197 V CA 2.296 64.606 62.300 0.016 0.000 1.051 197 V CB -0.320 31.477 31.823 -0.042 0.000 0.658 197 V HN 1.018 nan 8.190 nan 0.000 0.455 198 G N -1.373 107.413 108.800 -0.024 0.000 3.448 198 G HA2 0.024 3.980 3.960 -0.007 0.000 0.261 198 G HA3 0.024 3.980 3.960 -0.007 0.000 0.261 198 G C 0.941 175.803 174.900 -0.064 0.000 1.173 198 G CA 0.265 45.321 45.100 -0.074 0.000 0.835 198 G HN 0.684 nan 8.290 nan 0.000 0.534 199 Y N -0.985 119.305 120.300 -0.016 0.000 2.274 199 Y HA -0.027 4.520 4.550 -0.006 0.000 0.290 199 Y C 2.233 178.129 175.900 -0.006 0.000 1.145 199 Y CA 1.224 59.317 58.100 -0.011 0.000 1.203 199 Y CB -0.295 38.160 38.460 -0.007 0.000 0.984 199 Y HN 0.193 nan 8.280 nan 0.000 0.533 200 M N 1.322 120.639 119.600 -0.472 0.000 2.296 200 M HA -0.072 4.403 4.480 -0.007 0.000 0.265 200 M C 2.147 178.398 176.300 -0.083 0.000 1.064 200 M CA 1.507 56.643 55.300 -0.273 0.000 1.109 200 M CB -0.503 31.856 32.600 -0.402 0.000 1.396 200 M HN 0.319 nan 8.290 nan 0.000 0.430 201 K N -0.393 119.955 120.400 -0.087 0.000 2.283 201 K HA -0.127 4.189 4.320 -0.007 0.000 0.202 201 K C 0.787 177.383 176.600 -0.007 0.000 1.048 201 K CA 0.880 57.141 56.287 -0.044 0.000 0.948 201 K CB 0.161 32.631 32.500 -0.050 0.000 0.742 201 K HN 0.183 nan 8.250 nan 0.000 0.458 202 K N 0.683 121.095 120.400 0.020 0.000 2.404 202 K HA 0.083 4.398 4.320 -0.007 0.000 0.194 202 K C 0.164 176.794 176.600 0.051 0.000 1.023 202 K CA 0.223 56.531 56.287 0.035 0.000 1.094 202 K CB 0.508 33.034 32.500 0.042 0.000 0.841 202 K HN 0.137 nan 8.250 nan 0.000 0.523 203 Q N 1.798 121.639 119.800 0.068 0.000 2.294 203 Q HA 0.116 4.452 4.340 -0.007 0.000 0.257 203 Q C -1.534 174.492 176.000 0.043 0.000 0.955 203 Q CA -1.469 54.379 55.803 0.073 0.000 0.936 203 Q CB 1.243 30.049 28.738 0.114 0.000 1.188 203 Q HN -0.001 nan 8.270 nan 0.000 0.420 204 P HA -0.076 nan 4.420 nan 0.000 0.225 204 P C 0.306 177.619 177.300 0.023 0.000 1.156 204 P CA 1.003 64.117 63.100 0.023 0.000 0.787 204 P CB 0.680 32.391 31.700 0.019 0.000 0.802 205 D N -0.619 119.800 120.400 0.032 0.000 2.461 205 D HA 0.101 4.737 4.640 -0.007 0.000 0.266 205 D C 1.006 177.328 176.300 0.036 0.000 1.085 205 D CA -0.093 53.925 54.000 0.031 0.000 0.887 205 D CB 0.275 41.095 40.800 0.032 0.000 1.309 205 D HN 0.134 nan 8.370 nan 0.000 0.498 206 I N -0.384 120.216 120.570 0.051 0.000 2.783 206 I HA 0.618 4.783 4.170 -0.007 0.000 0.312 206 I C -0.037 176.108 176.117 0.047 0.000 0.988 206 I CA -0.592 60.742 61.300 0.057 0.000 1.182 206 I CB 1.865 39.915 38.000 0.083 0.000 1.368 206 I HN -0.077 nan 8.210 nan 0.000 0.511 207 T N -0.640 113.938 114.554 0.040 0.000 2.887 207 T HA 0.364 4.710 4.350 -0.007 0.000 0.292 207 T C 0.542 175.255 174.700 0.021 0.000 1.087 207 T CA -0.833 61.277 62.100 0.018 0.000 1.009 207 T CB 1.402 70.275 68.868 0.009 0.000 1.203 207 T HN 0.625 nan 8.240 nan 0.000 0.518 208 N N 0.747 119.442 118.700 -0.008 0.000 2.149 208 N HA -0.127 4.609 4.740 -0.007 0.000 0.188 208 N C 2.004 177.536 175.510 0.037 0.000 1.019 208 N CA 1.634 54.685 53.050 0.002 0.000 0.857 208 N CB -0.665 37.806 38.487 -0.026 0.000 0.997 208 N HN 0.662 nan 8.380 nan 0.000 0.426 209 S N 0.476 116.194 115.700 0.029 0.000 2.368 209 S HA -0.030 4.436 4.470 -0.007 0.000 0.225 209 S C 1.951 176.586 174.600 0.058 0.000 1.030 209 S CA 0.878 59.103 58.200 0.042 0.000 0.999 209 S CB -0.039 63.174 63.200 0.021 0.000 0.844 209 S HN 0.224 nan 8.310 nan 0.000 0.459 210 M N 0.583 120.214 119.600 0.052 0.000 2.132 210 M HA -0.064 4.412 4.480 -0.007 0.000 0.263 210 M C 2.509 178.858 176.300 0.082 0.000 1.065 210 M CA 1.500 56.836 55.300 0.059 0.000 1.122 210 M CB -0.442 32.190 32.600 0.053 0.000 1.365 210 M HN 0.331 nan 8.290 nan 0.000 0.411 211 R N 0.790 121.345 120.500 0.091 0.000 2.091 211 R HA -0.160 4.175 4.340 -0.007 0.000 0.238 211 R C 2.161 178.530 176.300 0.114 0.000 1.136 211 R CA 1.768 57.935 56.100 0.112 0.000 0.959 211 R CB -0.297 30.075 30.300 0.121 0.000 0.856 211 R HN 0.357 nan 8.270 nan 0.000 0.437 212 A N 1.186 124.071 122.820 0.110 0.000 1.883 212 A HA -0.169 4.147 4.320 -0.007 0.000 0.217 212 A C 2.185 179.848 177.584 0.132 0.000 1.186 212 A CA 1.607 53.719 52.037 0.125 0.000 0.624 212 A CB -0.553 18.545 19.000 0.164 0.000 0.822 212 A HN 0.390 nan 8.150 nan 0.000 0.444 213 I N -0.933 119.712 120.570 0.125 0.000 2.208 213 I HA -0.251 3.915 4.170 -0.007 0.000 0.245 213 I C 2.448 178.669 176.117 0.174 0.000 1.097 213 I CA 1.323 62.701 61.300 0.129 0.000 1.363 213 I CB -0.279 37.773 38.000 0.086 0.000 1.051 213 I HN 0.418 nan 8.210 nan 0.000 0.413 214 L N 0.405 121.728 121.223 0.166 0.000 1.994 214 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 214 L C 2.411 179.447 176.870 0.278 0.000 1.071 214 L CA 1.835 56.818 54.840 0.239 0.000 0.745 214 L CB -0.489 41.680 42.059 0.183 0.000 0.892 214 L HN -0.026 nan 8.230 nan 0.000 0.431 215 V N -0.140 119.878 119.914 0.173 0.000 2.343 215 V HA -0.315 3.800 4.120 -0.007 0.000 0.247 215 V C 2.315 178.472 176.094 0.104 0.000 1.051 215 V CA 2.002 64.369 62.300 0.111 0.000 1.036 215 V CB -0.838 31.018 31.823 0.056 0.000 0.654 215 V HN 0.587 nan 8.190 nan 0.000 0.451 216 D N -1.251 119.225 120.400 0.127 0.000 2.123 216 D HA -0.278 4.358 4.640 -0.007 0.000 0.196 216 D C 1.879 178.280 176.300 0.169 0.000 0.992 216 D CA 1.659 55.730 54.000 0.119 0.000 0.833 216 D CB -0.208 40.667 40.800 0.126 0.000 0.954 216 D HN 0.560 nan 8.370 nan 0.000 0.455 217 W N 0.873 122.207 121.300 0.057 0.000 2.358 217 W HA -0.088 4.567 4.660 -0.007 0.000 0.303 217 W C 1.729 178.297 176.519 0.081 0.000 1.208 217 W CA 1.181 58.567 57.345 0.068 0.000 1.274 217 W CB -0.470 29.033 29.460 0.071 0.000 1.138 217 W HN 0.024 nan 8.180 nan 0.000 0.515 218 L N -0.043 121.136 121.223 -0.073 0.000 2.079 218 L HA -0.271 4.065 4.340 -0.007 0.000 0.210 218 L C 2.305 179.073 176.870 -0.170 0.000 1.081 218 L CA 1.307 56.000 54.840 -0.245 0.000 0.752 218 L CB -1.288 40.737 42.059 -0.057 0.000 0.896 218 L HN -0.118 nan 8.230 nan 0.000 0.433 219 V N -0.012 119.860 119.914 -0.071 0.000 2.252 219 V HA -0.324 3.792 4.120 -0.007 0.000 0.249 219 V C 2.402 178.466 176.094 -0.051 0.000 1.056 219 V CA 2.065 64.347 62.300 -0.030 0.000 1.022 219 V CB -0.555 31.279 31.823 0.018 0.000 0.641 219 V HN 0.491 nan 8.190 nan 0.000 0.445 220 E N -0.194 119.958 120.200 -0.078 0.000 2.085 220 E HA -0.198 4.147 4.350 -0.007 0.000 0.194 220 E C 2.249 178.765 176.600 -0.139 0.000 0.994 220 E CA 1.644 57.994 56.400 -0.083 0.000 0.801 220 E CB -0.301 29.371 29.700 -0.047 0.000 0.743 220 E HN 0.479 nan 8.360 nan 0.000 0.453 221 V N 0.929 120.668 119.914 -0.291 0.000 2.295 221 V HA -0.222 3.894 4.120 -0.007 0.000 0.246 221 V C 2.397 178.487 176.094 -0.006 0.000 1.049 221 V CA 2.050 64.222 62.300 -0.213 0.000 1.024 221 V CB -1.059 30.474 31.823 -0.482 0.000 0.648 221 V HN 0.426 nan 8.190 nan 0.000 0.447 222 G N -0.481 108.300 108.800 -0.032 0.000 2.440 222 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 222 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 222 G C 1.477 176.402 174.900 0.042 0.000 1.154 222 G CA 0.725 45.851 45.100 0.043 0.000 0.767 222 G HN 0.477 nan 8.290 nan 0.000 0.552 223 E N 0.494 120.695 120.200 0.002 0.000 2.077 223 E HA -0.112 4.233 4.350 -0.007 0.000 0.193 223 E C 2.347 178.907 176.600 -0.067 0.000 0.989 223 E CA 1.290 57.681 56.400 -0.014 0.000 0.800 223 E CB -0.325 29.367 29.700 -0.014 0.000 0.746 223 E HN 0.551 nan 8.360 nan 0.000 0.452 224 E N 0.130 120.256 120.200 -0.124 0.000 2.085 224 E HA -0.180 4.166 4.350 -0.007 0.000 0.194 224 E C 1.173 177.500 176.600 -0.455 0.000 0.994 224 E CA 1.251 57.464 56.400 -0.311 0.000 0.801 224 E CB -0.317 29.138 29.700 -0.409 0.000 0.743 224 E HN 0.361 nan 8.360 nan 0.000 0.453 225 Y N 0.192 120.448 120.300 -0.073 0.000 2.468 225 Y HA 0.320 4.866 4.550 -0.007 0.000 0.268 225 Y C 0.005 175.888 175.900 -0.027 0.000 1.177 225 Y CA 0.015 58.073 58.100 -0.069 0.000 1.265 225 Y CB 0.287 38.681 38.460 -0.110 0.000 1.103 225 Y HN -0.127 nan 8.280 nan 0.000 0.522 226 K N 0.675 121.105 120.400 0.051 0.000 3.077 226 K HA -0.210 4.106 4.320 -0.007 0.000 0.264 226 K C -0.627 176.025 176.600 0.087 0.000 1.008 226 K CA 0.208 56.522 56.287 0.045 0.000 0.740 226 K CB -1.899 30.613 32.500 0.021 0.000 1.273 226 K HN 0.371 nan 8.250 nan 0.000 0.477 227 L N 1.064 122.352 121.223 0.109 0.000 2.453 227 L HA 0.125 4.461 4.340 -0.007 0.000 0.261 227 L C 1.313 178.246 176.870 0.105 0.000 1.179 227 L CA -0.661 54.248 54.840 0.115 0.000 0.813 227 L CB 0.398 42.532 42.059 0.126 0.000 1.110 227 L HN 0.126 nan 8.230 nan 0.000 0.466 228 Q N 1.263 121.126 119.800 0.105 0.000 2.392 228 Q HA 0.010 4.346 4.340 -0.007 0.000 0.262 228 Q C 0.647 176.727 176.000 0.133 0.000 1.003 228 Q CA -0.044 55.825 55.803 0.111 0.000 0.888 228 Q CB 0.480 29.274 28.738 0.094 0.000 1.260 228 Q HN 0.466 nan 8.270 nan 0.000 0.435 229 N N 1.798 120.598 118.700 0.166 0.000 2.149 229 N HA -0.210 4.526 4.740 -0.007 0.000 0.188 229 N C 1.425 177.079 175.510 0.241 0.000 1.019 229 N CA 1.184 54.367 53.050 0.222 0.000 0.857 229 N CB 0.022 38.670 38.487 0.268 0.000 0.997 229 N HN 0.574 nan 8.380 nan 0.000 0.426 230 E N 0.534 120.812 120.200 0.129 0.000 2.097 230 E HA -0.130 4.216 4.350 -0.007 0.000 0.196 230 E C 1.533 178.193 176.600 0.100 0.000 1.000 230 E CA 1.674 58.120 56.400 0.076 0.000 0.804 230 E CB -0.480 29.243 29.700 0.039 0.000 0.740 230 E HN 0.284 nan 8.360 nan 0.000 0.454 231 T N 0.962 115.576 114.554 0.099 0.000 2.746 231 T HA -0.162 4.184 4.350 -0.007 0.000 0.267 231 T C 1.714 176.427 174.700 0.021 0.000 1.039 231 T CA 1.266 63.408 62.100 0.070 0.000 1.142 231 T CB -0.452 68.473 68.868 0.095 0.000 0.866 231 T HN 0.185 nan 8.240 nan 0.000 0.444 232 L N 0.795 122.051 121.223 0.054 0.000 1.989 232 L HA -0.144 4.191 4.340 -0.007 0.000 0.211 232 L C 2.214 179.046 176.870 -0.063 0.000 1.071 232 L CA 2.017 56.853 54.840 -0.006 0.000 0.749 232 L CB -0.841 41.222 42.059 0.007 0.000 0.890 232 L HN 0.289 nan 8.230 nan 0.000 0.431 233 H N -0.844 118.186 119.070 -0.067 0.000 2.319 233 H HA -0.129 4.423 4.556 -0.007 0.000 0.299 233 H C 2.198 177.417 175.328 -0.183 0.000 1.092 233 H CA 2.223 58.217 56.048 -0.089 0.000 1.302 233 H CB -0.333 29.395 29.762 -0.057 0.000 1.373 233 H HN 0.300 nan 8.280 nan 0.000 0.497 234 L N -0.292 120.855 121.223 -0.127 0.000 2.012 234 L HA -0.239 4.097 4.340 -0.007 0.000 0.210 234 L C 2.750 179.082 176.870 -0.897 0.000 1.073 234 L CA 1.090 55.629 54.840 -0.503 0.000 0.748 234 L CB -0.620 41.153 42.059 -0.477 0.000 0.891 234 L HN 0.359 nan 8.230 nan 0.000 0.431 235 A N -0.400 122.089 122.820 -0.551 0.000 1.908 235 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 235 A C 2.321 179.767 177.584 -0.230 0.000 1.181 235 A CA 1.993 53.799 52.037 -0.385 0.000 0.627 235 A CB -0.860 18.050 19.000 -0.150 0.000 0.818 235 A HN 0.227 nan 8.150 nan 0.000 0.445 236 V N 1.229 121.038 119.914 -0.175 0.000 2.358 236 V HA -0.273 3.843 4.120 -0.007 0.000 0.246 236 V C 2.539 178.606 176.094 -0.044 0.000 1.047 236 V CA 2.032 64.286 62.300 -0.076 0.000 1.035 236 V CB -1.037 30.739 31.823 -0.078 0.000 0.658 236 V HN 0.786 nan 8.190 nan 0.000 0.452 237 N N 0.073 118.713 118.700 -0.100 0.000 2.036 237 N HA -0.258 4.477 4.740 -0.007 0.000 0.195 237 N C 1.974 177.543 175.510 0.099 0.000 1.037 237 N CA 2.236 55.275 53.050 -0.018 0.000 0.855 237 N CB -0.262 38.196 38.487 -0.049 0.000 1.033 237 N HN 0.484 nan 8.380 nan 0.000 0.423 238 Y N 1.330 121.615 120.300 -0.026 0.000 2.145 238 Y HA -0.062 4.484 4.550 -0.006 0.000 0.286 238 Y C 2.613 178.513 175.900 -0.001 0.000 1.145 238 Y CA 0.352 58.431 58.100 -0.035 0.000 1.148 238 Y CB -0.977 37.439 38.460 -0.075 0.000 0.981 238 Y HN 0.069 nan 8.280 nan 0.000 0.507 239 I N 0.023 120.675 120.570 0.138 0.000 2.127 239 I HA -0.313 3.853 4.170 -0.007 0.000 0.241 239 I C 2.072 178.238 176.117 0.082 0.000 1.075 239 I CA 1.742 63.099 61.300 0.095 0.000 1.334 239 I CB -0.387 37.655 38.000 0.070 0.000 1.040 239 I HN 0.106 nan 8.210 nan 0.000 0.405 240 D N 0.556 120.994 120.400 0.063 0.000 2.144 240 D HA -0.138 4.498 4.640 -0.007 0.000 0.199 240 D C 2.373 178.569 176.300 -0.173 0.000 0.984 240 D CA 1.145 55.136 54.000 -0.015 0.000 0.834 240 D CB -0.179 40.706 40.800 0.141 0.000 0.955 240 D HN 0.288 nan 8.370 nan 0.000 0.465 241 R N -0.459 120.025 120.500 -0.026 0.000 2.075 241 R HA -0.080 4.255 4.340 -0.007 0.000 0.232 241 R C 2.242 178.494 176.300 -0.079 0.000 1.126 241 R CA 0.649 56.721 56.100 -0.047 0.000 0.963 241 R CB -0.398 29.919 30.300 0.027 0.000 0.858 241 R HN 0.153 nan 8.270 nan 0.000 0.435 242 F N 1.253 121.118 119.950 -0.142 0.000 2.102 242 F HA -0.139 4.383 4.527 -0.008 0.000 0.298 242 F C 1.752 177.433 175.800 -0.199 0.000 1.105 242 F CA 1.475 59.393 58.000 -0.137 0.000 1.239 242 F CB -0.065 38.880 39.000 -0.093 0.000 0.991 242 F HN -0.098 nan 8.300 nan 0.000 0.474 243 L N -0.724 120.432 121.223 -0.111 0.000 2.376 243 L HA -0.138 4.198 4.340 -0.007 0.000 0.219 243 L C 2.251 178.768 176.870 -0.589 0.000 1.133 243 L CA 0.745 55.417 54.840 -0.280 0.000 0.816 243 L CB -0.708 41.216 42.059 -0.225 0.000 0.933 243 L HN 0.073 nan 8.230 nan 0.000 0.449 244 S N -0.477 114.808 115.700 -0.691 0.000 2.423 244 S HA -0.107 4.359 4.470 -0.007 0.000 0.231 244 S C 1.901 176.368 174.600 -0.222 0.000 1.014 244 S CA 1.437 59.373 58.200 -0.440 0.000 0.965 244 S CB -0.011 63.030 63.200 -0.265 0.000 0.785 244 S HN 0.627 nan 8.310 nan 0.000 0.495 245 S N -0.749 114.787 115.700 -0.273 0.000 2.666 245 S HA 0.400 4.866 4.470 -0.007 0.000 0.239 245 S C 0.169 174.605 174.600 -0.274 0.000 1.031 245 S CA -0.481 57.582 58.200 -0.228 0.000 1.015 245 S CB 0.233 63.304 63.200 -0.214 0.000 0.981 245 S HN 0.101 nan 8.310 nan 0.000 0.547 246 M N 2.400 121.785 119.600 -0.359 0.000 2.142 246 M HA 0.459 4.934 4.480 -0.007 0.000 0.299 246 M C -0.359 175.851 176.300 -0.149 0.000 0.960 246 M CA -0.347 54.745 55.300 -0.346 0.000 0.920 246 M CB 1.365 33.510 32.600 -0.758 0.000 1.541 246 M HN 0.178 nan 8.290 nan 0.000 0.429 247 S N 2.466 118.124 115.700 -0.071 0.000 2.549 247 S HA 0.516 4.981 4.470 -0.007 0.000 0.283 247 S C -0.493 174.128 174.600 0.035 0.000 1.320 247 S CA -0.254 57.946 58.200 -0.001 0.000 1.058 247 S CB 0.260 63.461 63.200 0.001 0.000 0.882 247 S HN 0.521 nan 8.310 nan 0.000 0.498 248 V N 6.532 126.488 119.914 0.070 0.000 2.623 248 V HA 0.372 4.488 4.120 -0.007 0.000 0.304 248 V C -0.169 175.969 176.094 0.073 0.000 1.054 248 V CA -0.795 61.561 62.300 0.093 0.000 0.882 248 V CB 1.758 33.667 31.823 0.144 0.000 1.002 248 V HN 0.836 nan 8.190 nan 0.000 0.424 249 L N 4.522 125.782 121.223 0.061 0.000 2.436 249 L HA 0.389 4.725 4.340 -0.007 0.000 0.265 249 L C 2.003 178.907 176.870 0.056 0.000 1.168 249 L CA -0.347 54.523 54.840 0.051 0.000 0.815 249 L CB 0.590 42.674 42.059 0.042 0.000 1.109 249 L HN 0.840 nan 8.230 nan 0.000 0.462 250 R N 1.508 122.036 120.500 0.047 0.000 2.127 250 R HA -0.117 4.219 4.340 -0.007 0.000 0.238 250 R C 1.550 177.881 176.300 0.051 0.000 1.134 250 R CA 1.491 57.619 56.100 0.046 0.000 0.975 250 R CB -0.759 29.561 30.300 0.032 0.000 0.865 250 R HN 0.831 nan 8.270 nan 0.000 0.447 251 G N 0.776 109.609 108.800 0.055 0.000 2.559 251 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.216 251 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.216 251 G C 1.154 176.150 174.900 0.160 0.000 1.126 251 G CA 0.148 45.295 45.100 0.078 0.000 0.778 251 G HN 0.161 nan 8.290 nan 0.000 0.543 252 K N -0.427 120.040 120.400 0.111 0.000 2.373 252 K HA 0.262 4.577 4.320 -0.007 0.000 0.200 252 K C 1.862 178.464 176.600 0.002 0.000 1.054 252 K CA -0.401 55.923 56.287 0.062 0.000 1.065 252 K CB 0.227 32.744 32.500 0.028 0.000 0.886 252 K HN 0.278 nan 8.250 nan 0.000 0.546 253 L N 2.034 123.286 121.223 0.047 0.000 2.042 253 L HA -0.137 4.199 4.340 -0.007 0.000 0.210 253 L C 2.323 179.207 176.870 0.023 0.000 1.076 253 L CA 1.952 56.815 54.840 0.039 0.000 0.749 253 L CB -0.372 41.724 42.059 0.062 0.000 0.893 253 L HN 0.223 nan 8.230 nan 0.000 0.432 254 Q N -1.371 118.461 119.800 0.053 0.000 2.224 254 Q HA -0.206 4.129 4.340 -0.007 0.000 0.203 254 Q C 2.147 178.150 176.000 0.004 0.000 0.970 254 Q CA 1.437 57.276 55.803 0.061 0.000 0.865 254 Q CB -0.131 28.634 28.738 0.044 0.000 0.922 254 Q HN 0.507 nan 8.270 nan 0.000 0.445 255 L N -0.250 120.781 121.223 -0.320 0.000 2.056 255 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 255 L C 2.077 178.743 176.870 -0.340 0.000 1.078 255 L CA 1.398 55.825 54.840 -0.688 0.000 0.749 255 L CB -0.651 40.730 42.059 -1.130 0.000 0.901 255 L HN 0.067 nan 8.230 nan 0.000 0.433 256 V N 0.193 119.943 119.914 -0.273 0.000 2.287 256 V HA -0.246 3.869 4.120 -0.007 0.000 0.248 256 V C 2.609 178.592 176.094 -0.186 0.000 1.053 256 V CA 1.892 64.002 62.300 -0.317 0.000 1.027 256 V CB -1.687 29.957 31.823 -0.297 0.000 0.646 256 V HN 0.627 nan 8.190 nan 0.000 0.447 257 G N -0.751 108.030 108.800 -0.031 0.000 2.402 257 G HA2 -0.218 3.737 3.960 -0.007 0.000 0.216 257 G HA3 -0.218 3.737 3.960 -0.007 0.000 0.216 257 G C 1.692 176.659 174.900 0.112 0.000 1.162 257 G CA 1.451 46.602 45.100 0.085 0.000 0.777 257 G HN 0.475 nan 8.290 nan 0.000 0.539 258 T N 1.638 116.285 114.554 0.156 0.000 2.777 258 T HA 0.036 4.382 4.350 -0.007 0.000 0.266 258 T C 2.823 177.473 174.700 -0.083 0.000 1.040 258 T CA 1.463 63.672 62.100 0.183 0.000 1.141 258 T CB -0.345 68.694 68.868 0.285 0.000 0.868 258 T HN 0.357 nan 8.240 nan 0.000 0.444 259 A N 1.459 124.190 122.820 -0.148 0.000 1.933 259 A HA 0.176 4.492 4.320 -0.007 0.000 0.218 259 A C 2.648 180.111 177.584 -0.201 0.000 1.175 259 A CA 1.779 53.681 52.037 -0.224 0.000 0.628 259 A CB -1.094 17.762 19.000 -0.240 0.000 0.814 259 A HN 0.498 nan 8.150 nan 0.000 0.444 260 A N -1.043 121.698 122.820 -0.132 0.000 1.908 260 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 260 A C 2.180 179.767 177.584 0.004 0.000 1.181 260 A CA 2.285 54.322 52.037 -0.000 0.000 0.627 260 A CB -0.466 18.547 19.000 0.022 0.000 0.818 260 A HN 0.522 nan 8.150 nan 0.000 0.445 261 M N -0.969 118.588 119.600 -0.071 0.000 2.175 261 M HA -0.010 4.466 4.480 -0.007 0.000 0.264 261 M C 1.854 178.011 176.300 -0.238 0.000 1.063 261 M CA 1.344 56.607 55.300 -0.061 0.000 1.119 261 M CB -0.529 32.114 32.600 0.071 0.000 1.377 261 M HN 0.382 nan 8.290 nan 0.000 0.415 262 L N -0.131 120.695 121.223 -0.662 0.000 1.989 262 L HA -0.177 4.159 4.340 -0.007 0.000 0.211 262 L C 2.043 178.749 176.870 -0.274 0.000 1.071 262 L CA 1.988 56.311 54.840 -0.862 0.000 0.749 262 L CB -0.917 40.583 42.059 -0.932 0.000 0.890 262 L HN 0.398 nan 8.230 nan 0.000 0.431 263 L N -0.671 120.465 121.223 -0.146 0.000 2.046 263 L HA -0.195 4.141 4.340 -0.007 0.000 0.208 263 L C 2.682 179.657 176.870 0.176 0.000 1.077 263 L CA 1.262 56.100 54.840 -0.003 0.000 0.747 263 L CB -0.887 41.142 42.059 -0.051 0.000 0.896 263 L HN 0.421 nan 8.230 nan 0.000 0.432 264 A N -0.683 122.279 122.820 0.237 0.000 1.902 264 A HA -0.208 4.107 4.320 -0.007 0.000 0.217 264 A C 2.492 180.192 177.584 0.194 0.000 1.181 264 A CA 2.151 54.322 52.037 0.225 0.000 0.623 264 A CB -0.643 18.345 19.000 -0.020 0.000 0.818 264 A HN 0.397 nan 8.150 nan 0.000 0.443 265 S N -0.160 115.615 115.700 0.126 0.000 2.356 265 S HA -0.170 4.296 4.470 -0.007 0.000 0.223 265 S C 1.945 176.621 174.600 0.127 0.000 1.032 265 S CA 1.689 59.972 58.200 0.139 0.000 1.005 265 S CB -0.265 63.048 63.200 0.188 0.000 0.867 265 S HN 0.632 nan 8.310 nan 0.000 0.449 266 K N 0.113 120.578 120.400 0.107 0.000 2.097 266 K HA -0.079 4.237 4.320 -0.007 0.000 0.206 266 K C 1.862 178.533 176.600 0.118 0.000 1.049 266 K CA 1.330 57.672 56.287 0.091 0.000 0.933 266 K CB -0.281 32.258 32.500 0.065 0.000 0.717 266 K HN 0.326 nan 8.250 nan 0.000 0.442 267 F N 1.742 121.721 119.950 0.047 0.000 2.084 267 F HA -0.189 4.333 4.527 -0.009 0.000 0.296 267 F C 2.317 178.140 175.800 0.038 0.000 1.111 267 F CA 1.655 59.689 58.000 0.055 0.000 1.224 267 F CB 0.140 39.205 39.000 0.108 0.000 0.991 267 F HN -0.068 nan 8.300 nan 0.000 0.471 268 E N -0.007 120.311 120.200 0.196 0.000 2.251 268 E HA 0.029 4.375 4.350 -0.007 0.000 0.194 268 E C 0.310 176.920 176.600 0.016 0.000 0.964 268 E CA 0.223 56.691 56.400 0.113 0.000 0.868 268 E CB -0.058 29.778 29.700 0.227 0.000 0.828 268 E HN 0.219 nan 8.360 nan 0.000 0.481 269 E N 0.272 120.491 120.200 0.033 0.000 2.319 269 E HA 0.123 4.469 4.350 -0.007 0.000 0.268 269 E C 1.296 177.853 176.600 -0.072 0.000 1.050 269 E CA -0.182 56.226 56.400 0.013 0.000 0.878 269 E CB 1.174 30.917 29.700 0.071 0.000 1.066 269 E HN 0.170 nan 8.360 nan 0.000 0.406 270 I N 0.699 121.186 120.570 -0.139 0.000 2.202 270 I HA -0.226 3.939 4.170 -0.007 0.000 0.242 270 I C 0.289 176.107 176.117 -0.498 0.000 1.091 270 I CA 1.250 62.326 61.300 -0.373 0.000 1.368 270 I CB 0.028 37.730 38.000 -0.496 0.000 1.058 270 I HN 0.355 nan 8.210 nan 0.000 0.410 271 Y N 1.723 122.040 120.300 0.028 0.000 2.863 271 Y HA 0.371 4.917 4.550 -0.006 0.000 0.348 271 Y C -2.256 173.675 175.900 0.052 0.000 1.028 271 Y CA -3.497 54.624 58.100 0.034 0.000 1.213 271 Y CB -0.274 38.204 38.460 0.031 0.000 1.120 271 Y HN -0.023 nan 8.280 nan 0.000 0.598 272 P HA 0.168 nan 4.420 nan 0.000 0.271 272 P C -2.506 174.890 177.300 0.159 0.000 1.218 272 P CA -1.260 61.937 63.100 0.163 0.000 0.780 272 P CB 0.434 32.217 31.700 0.139 0.000 0.901 273 P HA 0.071 nan 4.420 nan 0.000 0.269 273 P C 0.075 177.446 177.300 0.119 0.000 1.209 273 P CA -0.120 62.972 63.100 -0.013 0.000 0.776 273 P CB 0.305 31.696 31.700 -0.515 0.000 0.876 274 E N 0.853 121.090 120.200 0.060 0.000 2.408 274 E HA 0.035 4.381 4.350 -0.007 0.000 0.259 274 E C 0.433 177.148 176.600 0.192 0.000 1.110 274 E CA -0.761 55.706 56.400 0.111 0.000 0.929 274 E CB 0.338 30.079 29.700 0.069 0.000 0.971 274 E HN 0.056 nan 8.360 nan 0.000 0.438 275 V N 2.124 122.158 119.914 0.200 0.000 2.392 275 V HA -0.327 3.789 4.120 -0.007 0.000 0.249 275 V C 2.398 178.624 176.094 0.220 0.000 1.059 275 V CA 2.409 64.854 62.300 0.241 0.000 1.051 275 V CB -1.162 30.739 31.823 0.130 0.000 0.658 275 V HN 0.871 nan 8.190 nan 0.000 0.455 276 A N -0.412 122.493 122.820 0.141 0.000 1.978 276 A HA -0.227 4.089 4.320 -0.007 0.000 0.220 276 A C 2.214 179.880 177.584 0.136 0.000 1.170 276 A CA 1.741 53.855 52.037 0.129 0.000 0.636 276 A CB -0.371 18.684 19.000 0.091 0.000 0.810 276 A HN 0.554 nan 8.150 nan 0.000 0.448 277 E N -0.647 119.581 120.200 0.045 0.000 2.072 277 E HA -0.142 4.203 4.350 -0.007 0.000 0.191 277 E C 1.675 178.215 176.600 -0.101 0.000 0.985 277 E CA 0.968 57.322 56.400 -0.077 0.000 0.801 277 E CB -0.469 28.989 29.700 -0.403 0.000 0.750 277 E HN 0.722 nan 8.360 nan 0.000 0.452 278 F N 0.659 120.617 119.950 0.013 0.000 2.216 278 F HA -0.162 4.361 4.527 -0.006 0.000 0.300 278 F C 2.459 178.365 175.800 0.177 0.000 1.085 278 F CA 0.638 58.680 58.000 0.070 0.000 1.326 278 F CB -0.598 38.416 39.000 0.024 0.000 1.027 278 F HN -0.143 nan 8.300 nan 0.000 0.497 279 V N -0.790 119.310 119.914 0.310 0.000 2.307 279 V HA -0.324 3.792 4.120 -0.007 0.000 0.245 279 V C 2.098 178.328 176.094 0.226 0.000 1.045 279 V CA 1.933 64.386 62.300 0.255 0.000 1.024 279 V CB -0.979 30.964 31.823 0.200 0.000 0.651 279 V HN 0.410 nan 8.190 nan 0.000 0.449 280 Y N 0.468 120.845 120.300 0.130 0.000 2.114 280 Y HA -0.290 4.256 4.550 -0.007 0.000 0.282 280 Y C 2.160 178.156 175.900 0.160 0.000 1.165 280 Y CA 2.104 60.275 58.100 0.118 0.000 1.148 280 Y CB -0.257 38.265 38.460 0.103 0.000 0.972 280 Y HN 0.222 nan 8.280 nan 0.000 0.504 281 I N 0.584 121.330 120.570 0.294 0.000 2.756 281 I HA -0.172 3.994 4.170 -0.007 0.000 0.262 281 I C 2.222 178.540 176.117 0.335 0.000 1.225 281 I CA 1.849 63.339 61.300 0.316 0.000 1.472 281 I CB -0.708 37.555 38.000 0.438 0.000 1.094 281 I HN 0.535 nan 8.210 nan 0.000 0.454 282 T N -3.350 111.347 114.554 0.238 0.000 3.129 282 T HA 0.035 4.381 4.350 -0.007 0.000 0.251 282 T C 0.986 175.630 174.700 -0.093 0.000 1.117 282 T CA 0.421 62.570 62.100 0.083 0.000 1.034 282 T CB -0.388 68.560 68.868 0.133 0.000 0.968 282 T HN 0.321 nan 8.240 nan 0.000 0.526 283 D N 1.987 122.294 120.400 -0.154 0.000 2.772 283 D HA -0.162 4.474 4.640 -0.007 0.000 0.233 283 D C -0.417 175.798 176.300 -0.141 0.000 1.143 283 D CA 1.122 55.005 54.000 -0.196 0.000 0.700 283 D CB -1.949 38.752 40.800 -0.166 0.000 1.076 283 D HN 0.612 nan 8.370 nan 0.000 0.430 284 D N -2.023 118.321 120.400 -0.093 0.000 2.772 284 D HA -0.195 4.441 4.640 -0.007 0.000 0.233 284 D C 1.061 177.282 176.300 -0.131 0.000 1.143 284 D CA 1.290 55.257 54.000 -0.056 0.000 0.700 284 D CB -1.521 39.259 40.800 -0.033 0.000 1.076 284 D HN 0.464 nan 8.370 nan 0.000 0.430 285 T N -1.341 113.064 114.554 -0.249 0.000 2.821 285 T HA -0.121 4.225 4.350 -0.007 0.000 0.267 285 T C 0.686 174.993 174.700 -0.656 0.000 1.046 285 T CA 1.178 62.964 62.100 -0.523 0.000 1.139 285 T CB 0.063 68.477 68.868 -0.757 0.000 0.871 285 T HN 0.297 nan 8.240 nan 0.000 0.454 286 Y N 0.790 121.093 120.300 0.005 0.000 2.524 286 Y HA 0.487 5.033 4.550 -0.006 0.000 0.344 286 Y C 0.709 176.627 175.900 0.031 0.000 1.012 286 Y CA -1.879 56.230 58.100 0.015 0.000 1.068 286 Y CB 0.741 39.213 38.460 0.019 0.000 1.249 286 Y HN -0.110 nan 8.280 nan 0.000 0.468 287 T N -2.313 112.351 114.554 0.183 0.000 2.849 287 T HA 0.187 4.533 4.350 -0.007 0.000 0.284 287 T C 1.152 175.927 174.700 0.125 0.000 1.004 287 T CA -0.728 61.444 62.100 0.121 0.000 1.021 287 T CB 1.240 70.159 68.868 0.085 0.000 1.013 287 T HN 0.829 nan 8.240 nan 0.000 0.527 288 K N 0.626 121.087 120.400 0.102 0.000 2.063 288 K HA -0.203 4.112 4.320 -0.007 0.000 0.208 288 K C 2.276 178.917 176.600 0.067 0.000 1.048 288 K CA 1.666 58.008 56.287 0.092 0.000 0.928 288 K CB -0.243 32.306 32.500 0.082 0.000 0.713 288 K HN 0.724 nan 8.250 nan 0.000 0.442 289 K N 0.624 121.059 120.400 0.058 0.000 2.032 289 K HA -0.231 4.084 4.320 -0.007 0.000 0.209 289 K C 2.171 178.789 176.600 0.031 0.000 1.048 289 K CA 1.923 58.235 56.287 0.041 0.000 0.927 289 K CB -0.023 32.499 32.500 0.037 0.000 0.712 289 K HN 0.282 nan 8.250 nan 0.000 0.441 290 Q N -0.089 119.738 119.800 0.045 0.000 2.084 290 Q HA -0.142 4.194 4.340 -0.007 0.000 0.202 290 Q C 2.134 178.121 176.000 -0.021 0.000 0.978 290 Q CA 1.663 57.480 55.803 0.023 0.000 0.844 290 Q CB 0.041 28.823 28.738 0.074 0.000 0.898 290 Q HN 0.168 nan 8.270 nan 0.000 0.426 291 V N 1.034 120.951 119.914 0.006 0.000 2.358 291 V HA -0.245 3.871 4.120 -0.007 0.000 0.246 291 V C 2.145 178.213 176.094 -0.044 0.000 1.047 291 V CA 1.470 63.751 62.300 -0.031 0.000 1.035 291 V CB -0.442 31.401 31.823 0.034 0.000 0.658 291 V HN 0.355 nan 8.190 nan 0.000 0.452 292 L N -0.723 120.495 121.223 -0.008 0.000 2.093 292 L HA -0.122 4.213 4.340 -0.007 0.000 0.208 292 L C 2.776 179.653 176.870 0.011 0.000 1.085 292 L CA 1.439 56.280 54.840 0.001 0.000 0.755 292 L CB -0.567 41.507 42.059 0.024 0.000 0.904 292 L HN 0.243 nan 8.230 nan 0.000 0.435 293 R N -0.640 119.858 120.500 -0.003 0.000 2.075 293 R HA -0.172 4.164 4.340 -0.007 0.000 0.232 293 R C 2.219 178.504 176.300 -0.026 0.000 1.126 293 R CA 1.414 57.504 56.100 -0.017 0.000 0.963 293 R CB -0.312 29.964 30.300 -0.040 0.000 0.858 293 R HN 0.203 nan 8.270 nan 0.000 0.435 294 M N 1.314 120.873 119.600 -0.068 0.000 2.175 294 M HA -0.145 4.331 4.480 -0.007 0.000 0.264 294 M C 1.958 178.182 176.300 -0.126 0.000 1.063 294 M CA 1.668 56.895 55.300 -0.122 0.000 1.119 294 M CB -0.204 32.274 32.600 -0.204 0.000 1.377 294 M HN 0.066 nan 8.290 nan 0.000 0.415 295 E N -1.213 118.924 120.200 -0.106 0.000 2.049 295 E HA -0.337 4.008 4.350 -0.007 0.000 0.198 295 E C 2.070 178.621 176.600 -0.082 0.000 1.007 295 E CA 1.988 58.316 56.400 -0.120 0.000 0.809 295 E CB -0.454 29.185 29.700 -0.102 0.000 0.749 295 E HN 0.812 nan 8.360 nan 0.000 0.450 296 H N -0.530 118.471 119.070 -0.114 0.000 2.319 296 H HA -0.179 4.374 4.556 -0.006 0.000 0.297 296 H C 2.239 177.510 175.328 -0.095 0.000 1.097 296 H CA 1.597 57.590 56.048 -0.092 0.000 1.285 296 H CB -0.032 29.710 29.762 -0.032 0.000 1.368 296 H HN 0.238 nan 8.280 nan 0.000 0.495 297 L N 0.234 121.554 121.223 0.161 0.000 2.046 297 L HA -0.124 4.212 4.340 -0.007 0.000 0.208 297 L C 2.332 179.297 176.870 0.158 0.000 1.077 297 L CA 1.175 56.108 54.840 0.155 0.000 0.747 297 L CB -0.619 41.518 42.059 0.129 0.000 0.896 297 L HN 0.253 nan 8.230 nan 0.000 0.432 298 V N -0.442 119.481 119.914 0.016 0.000 2.295 298 V HA -0.309 3.807 4.120 -0.007 0.000 0.246 298 V C 2.583 178.597 176.094 -0.134 0.000 1.049 298 V CA 1.964 64.248 62.300 -0.026 0.000 1.024 298 V CB -0.554 31.104 31.823 -0.274 0.000 0.648 298 V HN 0.419 nan 8.190 nan 0.000 0.447 299 L N -0.125 120.908 121.223 -0.316 0.000 2.042 299 L HA -0.259 4.077 4.340 -0.007 0.000 0.210 299 L C 2.604 179.163 176.870 -0.518 0.000 1.076 299 L CA 2.155 56.593 54.840 -0.669 0.000 0.749 299 L CB -0.629 40.770 42.059 -1.101 0.000 0.893 299 L HN 0.339 nan 8.230 nan 0.000 0.432 300 K N 0.080 120.348 120.400 -0.220 0.000 2.002 300 K HA -0.171 4.145 4.320 -0.007 0.000 0.209 300 K C 2.008 178.599 176.600 -0.015 0.000 1.048 300 K CA 1.706 57.978 56.287 -0.026 0.000 0.930 300 K CB -0.070 32.492 32.500 0.103 0.000 0.714 300 K HN 0.067 nan 8.250 nan 0.000 0.438 301 V N 1.691 121.604 119.914 -0.002 0.000 2.407 301 V HA -0.210 3.905 4.120 -0.007 0.000 0.248 301 V C 2.063 178.127 176.094 -0.050 0.000 1.055 301 V CA 1.483 63.760 62.300 -0.037 0.000 1.049 301 V CB -0.287 31.487 31.823 -0.082 0.000 0.662 301 V HN 0.350 nan 8.190 nan 0.000 0.455 302 L N 0.779 121.965 121.223 -0.063 0.000 2.612 302 L HA 0.077 4.413 4.340 -0.007 0.000 0.230 302 L C 1.318 178.145 176.870 -0.071 0.000 1.140 302 L CA 0.710 55.495 54.840 -0.091 0.000 0.896 302 L CB -0.988 40.964 42.059 -0.178 0.000 1.065 302 L HN 0.678 nan 8.230 nan 0.000 0.447 303 T N -3.378 111.160 114.554 -0.027 0.000 3.708 303 T HA -0.334 4.012 4.350 -0.007 0.000 0.375 303 T C 0.426 175.248 174.700 0.204 0.000 0.763 303 T CA 0.683 62.842 62.100 0.098 0.000 1.915 303 T CB -2.722 66.189 68.868 0.072 0.000 1.783 303 T HN 0.395 nan 8.240 nan 0.000 0.734 304 F N -1.314 118.582 119.950 -0.090 0.000 3.048 304 F HA -0.169 4.357 4.527 -0.002 0.000 0.287 304 F C 0.606 176.342 175.800 -0.107 0.000 0.796 304 F CA 1.174 59.112 58.000 -0.103 0.000 1.111 304 F CB -1.432 37.527 39.000 -0.069 0.000 1.320 304 F HN 0.481 nan 8.300 nan 0.000 0.430 305 D N 1.800 122.195 120.400 -0.009 0.000 2.563 305 D HA 0.295 4.931 4.640 -0.007 0.000 0.222 305 D C 1.190 177.407 176.300 -0.139 0.000 1.145 305 D CA -0.015 53.968 54.000 -0.028 0.000 1.001 305 D CB 0.247 41.044 40.800 -0.006 0.000 1.049 305 D HN 0.352 nan 8.370 nan 0.000 0.515 306 L N 0.211 121.310 121.223 -0.206 0.000 2.616 306 L HA 0.193 4.529 4.340 -0.007 0.000 0.229 306 L C 1.380 177.967 176.870 -0.471 0.000 1.110 306 L CA 0.050 54.642 54.840 -0.414 0.000 0.884 306 L CB 0.314 42.056 42.059 -0.528 0.000 1.115 306 L HN 0.128 nan 8.230 nan 0.000 0.481 307 A N 1.268 123.905 122.820 -0.304 0.000 3.135 307 A HA 0.563 4.879 4.320 -0.007 0.000 0.253 307 A C 0.757 178.295 177.584 -0.076 0.000 1.638 307 A CA -0.198 51.703 52.037 -0.227 0.000 1.295 307 A CB -0.646 18.449 19.000 0.157 0.000 1.106 307 A HN 0.206 nan 8.150 nan 0.000 0.648 308 A N 1.642 124.409 122.820 -0.087 0.000 2.354 308 A HA 0.638 4.954 4.320 -0.007 0.000 0.269 308 A C -2.542 175.025 177.584 -0.028 0.000 1.109 308 A CA -1.436 50.590 52.037 -0.020 0.000 0.800 308 A CB -0.023 19.000 19.000 0.039 0.000 1.045 308 A HN 0.412 nan 8.150 nan 0.000 0.489 309 P HA 0.285 nan 4.420 nan 0.000 0.271 309 P C -0.003 177.320 177.300 0.039 0.000 1.216 309 P CA 0.187 63.278 63.100 -0.016 0.000 0.776 309 P CB 0.953 32.685 31.700 0.053 0.000 0.881 310 T N -2.078 112.483 114.554 0.012 0.000 2.930 310 T HA 0.288 4.634 4.350 -0.007 0.000 0.290 310 T C 1.045 175.789 174.700 0.073 0.000 1.052 310 T CA -0.751 61.370 62.100 0.036 0.000 1.017 310 T CB 0.573 69.408 68.868 -0.054 0.000 1.137 310 T HN -0.039 nan 8.240 nan 0.000 0.511 311 V N 1.538 121.490 119.914 0.064 0.000 2.324 311 V HA -0.193 3.923 4.120 -0.007 0.000 0.250 311 V C 2.797 178.784 176.094 -0.180 0.000 1.060 311 V CA 2.567 64.877 62.300 0.016 0.000 1.042 311 V CB -1.284 30.585 31.823 0.078 0.000 0.650 311 V HN 1.009 nan 8.190 nan 0.000 0.450 312 N N 0.030 118.449 118.700 -0.467 0.000 2.120 312 N HA -0.217 4.518 4.740 -0.007 0.000 0.188 312 N C 1.907 177.212 175.510 -0.342 0.000 1.024 312 N CA 1.704 54.475 53.050 -0.464 0.000 0.852 312 N CB -0.195 37.933 38.487 -0.597 0.000 1.003 312 N HN 0.565 nan 8.380 nan 0.000 0.424 313 Q N -1.425 118.191 119.800 -0.307 0.000 2.170 313 Q HA -0.107 4.229 4.340 -0.007 0.000 0.203 313 Q C 1.453 177.137 176.000 -0.526 0.000 0.976 313 Q CA 1.303 56.881 55.803 -0.374 0.000 0.858 313 Q CB -0.128 28.377 28.738 -0.389 0.000 0.907 313 Q HN 0.443 nan 8.270 nan 0.000 0.433 314 F N 0.083 119.799 119.950 -0.391 0.000 2.187 314 F HA -0.100 4.423 4.527 -0.007 0.000 0.295 314 F C 1.969 177.170 175.800 -0.999 0.000 1.091 314 F CA 0.709 58.328 58.000 -0.635 0.000 1.308 314 F CB -0.276 38.386 39.000 -0.563 0.000 1.030 314 F HN -0.004 nan 8.300 nan 0.000 0.487 315 L N -0.510 120.346 121.223 -0.612 0.000 1.990 315 L HA -0.303 4.032 4.340 -0.007 0.000 0.213 315 L C 2.389 178.543 176.870 -1.193 0.000 1.072 315 L CA 1.933 56.272 54.840 -0.834 0.000 0.755 315 L CB -1.161 40.499 42.059 -0.665 0.000 0.889 315 L HN 0.144 nan 8.230 nan 0.000 0.432 316 T N -1.155 112.922 114.554 -0.795 0.000 2.788 316 T HA -0.228 4.118 4.350 -0.007 0.000 0.268 316 T C 1.867 176.379 174.700 -0.313 0.000 1.044 316 T CA 1.258 63.051 62.100 -0.510 0.000 1.139 316 T CB -0.144 68.577 68.868 -0.245 0.000 0.867 316 T HN 0.405 nan 8.240 nan 0.000 0.454 317 Q N -0.302 119.299 119.800 -0.332 0.000 2.046 317 Q HA -0.104 4.231 4.340 -0.007 0.000 0.200 317 Q C 2.105 178.124 176.000 0.030 0.000 0.975 317 Q CA 1.357 57.076 55.803 -0.141 0.000 0.836 317 Q CB -0.278 28.392 28.738 -0.113 0.000 0.896 317 Q HN 0.538 nan 8.270 nan 0.000 0.428 318 Y N -0.503 119.636 120.300 -0.268 0.000 2.207 318 Y HA -0.189 4.357 4.550 -0.007 0.000 0.287 318 Y C 2.006 177.679 175.900 -0.379 0.000 1.156 318 Y CA 0.367 58.211 58.100 -0.427 0.000 1.182 318 Y CB -0.746 37.364 38.460 -0.583 0.000 0.979 318 Y HN 0.117 nan 8.280 nan 0.000 0.521 319 F N -0.365 119.448 119.950 -0.228 0.000 2.333 319 F HA -0.149 4.374 4.527 -0.006 0.000 0.300 319 F C 2.064 177.887 175.800 0.038 0.000 1.083 319 F CA 0.382 58.313 58.000 -0.115 0.000 1.395 319 F CB -1.433 37.561 39.000 -0.011 0.000 1.056 319 F HN 0.057 nan 8.300 nan 0.000 0.529 320 L N -0.986 120.393 121.223 0.260 0.000 2.549 320 L HA -0.155 4.181 4.340 -0.007 0.000 0.229 320 L C 1.534 178.449 176.870 0.076 0.000 1.158 320 L CA 0.827 55.770 54.840 0.172 0.000 0.842 320 L CB -0.610 41.538 42.059 0.148 0.000 0.952 320 L HN 0.259 nan 8.230 nan 0.000 0.452 321 H N -0.659 118.454 119.070 0.071 0.000 2.505 321 H HA 0.209 4.760 4.556 -0.007 0.000 0.289 321 H C 0.224 175.642 175.328 0.150 0.000 1.052 321 H CA -0.242 55.843 56.048 0.062 0.000 1.156 321 H CB 0.465 30.214 29.762 -0.021 0.000 1.507 321 H HN 0.462 nan 8.280 nan 0.000 0.548 322 Q N 1.199 121.168 119.800 0.281 0.000 2.354 322 Q HA 0.141 4.477 4.340 -0.007 0.000 0.244 322 Q C -0.035 176.040 176.000 0.124 0.000 0.969 322 Q CA -0.057 55.901 55.803 0.258 0.000 0.885 322 Q CB 0.985 29.874 28.738 0.251 0.000 1.241 322 Q HN 0.185 nan 8.270 nan 0.000 0.461 323 Q N 2.203 122.058 119.800 0.092 0.000 3.090 323 Q HA 0.325 4.661 4.340 -0.007 0.000 0.241 323 Q C -2.316 173.701 176.000 0.028 0.000 0.958 323 Q CA -1.339 54.492 55.803 0.047 0.000 0.715 323 Q CB 1.206 29.968 28.738 0.040 0.000 1.298 323 Q HN 0.558 nan 8.270 nan 0.000 0.468 324 P HA 0.519 nan 4.420 nan 0.000 0.284 324 P C -0.527 176.792 177.300 0.031 0.000 1.292 324 P CA -0.592 62.522 63.100 0.023 0.000 0.800 324 P CB 0.813 32.518 31.700 0.008 0.000 1.188 325 A N 1.141 123.979 122.820 0.029 0.000 2.520 325 A HA 0.213 4.529 4.320 -0.007 0.000 0.235 325 A C 0.412 177.986 177.584 -0.016 0.000 1.065 325 A CA 0.117 52.166 52.037 0.020 0.000 0.764 325 A CB -0.675 18.335 19.000 0.016 0.000 1.002 325 A HN 0.671 nan 8.150 nan 0.000 0.502 326 N N 0.912 119.585 118.700 -0.044 0.000 2.500 326 N HA 0.130 4.866 4.740 -0.007 0.000 0.291 326 N C 0.514 175.944 175.510 -0.133 0.000 1.092 326 N CA -0.025 52.979 53.050 -0.077 0.000 0.890 326 N CB 1.565 40.018 38.487 -0.056 0.000 1.466 326 N HN 0.742 nan 8.380 nan 0.000 0.507 327 C N 3.368 122.556 119.300 -0.187 0.000 2.446 327 C HA 0.150 4.606 4.460 -0.007 0.000 0.279 327 C C 2.058 176.880 174.990 -0.281 0.000 1.366 327 C CA 0.343 59.206 59.018 -0.258 0.000 1.763 327 C CB -0.524 26.983 27.740 -0.389 0.000 1.929 327 C HN 0.685 nan 8.230 nan 0.000 0.509 328 K N 1.214 121.459 120.400 -0.258 0.000 2.057 328 K HA -0.046 4.270 4.320 -0.007 0.000 0.206 328 K C 2.184 178.769 176.600 -0.025 0.000 1.050 328 K CA 1.529 57.752 56.287 -0.106 0.000 0.935 328 K CB -0.273 32.183 32.500 -0.073 0.000 0.715 328 K HN 0.469 nan 8.250 nan 0.000 0.439 329 V N 2.071 121.954 119.914 -0.052 0.000 2.287 329 V HA -0.269 3.847 4.120 -0.007 0.000 0.248 329 V C 2.033 178.114 176.094 -0.023 0.000 1.053 329 V CA 1.837 64.126 62.300 -0.018 0.000 1.027 329 V CB -0.442 31.367 31.823 -0.023 0.000 0.646 329 V HN 0.355 nan 8.190 nan 0.000 0.447 330 E N -0.081 119.990 120.200 -0.214 0.000 2.031 330 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 330 E C 2.447 179.075 176.600 0.046 0.000 0.994 330 E CA 1.657 57.760 56.400 -0.496 0.000 0.800 330 E CB -0.290 28.998 29.700 -0.686 0.000 0.752 330 E HN 0.473 nan 8.360 nan 0.000 0.447 331 S N 0.862 116.666 115.700 0.174 0.000 2.368 331 S HA -0.134 4.332 4.470 -0.007 0.000 0.225 331 S C 1.883 176.662 174.600 0.299 0.000 1.030 331 S CA 0.675 59.117 58.200 0.402 0.000 0.999 331 S CB -0.163 63.364 63.200 0.544 0.000 0.844 331 S HN 0.122 nan 8.310 nan 0.000 0.459 332 L N 1.702 123.038 121.223 0.188 0.000 2.093 332 L HA 0.101 4.436 4.340 -0.007 0.000 0.208 332 L C 2.284 179.225 176.870 0.119 0.000 1.085 332 L CA 1.704 56.622 54.840 0.130 0.000 0.755 332 L CB -1.038 41.076 42.059 0.093 0.000 0.904 332 L HN 0.231 nan 8.230 nan 0.000 0.435 333 A N -0.825 122.119 122.820 0.206 0.000 1.902 333 A HA -0.207 4.108 4.320 -0.007 0.000 0.217 333 A C 2.215 179.926 177.584 0.212 0.000 1.181 333 A CA 2.005 54.214 52.037 0.287 0.000 0.623 333 A CB -0.515 18.870 19.000 0.643 0.000 0.818 333 A HN 0.437 nan 8.150 nan 0.000 0.443 334 M N -1.530 118.236 119.600 0.277 0.000 2.080 334 M HA -0.128 4.348 4.480 -0.007 0.000 0.260 334 M C 2.138 178.353 176.300 -0.141 0.000 1.068 334 M CA 1.477 56.885 55.300 0.180 0.000 1.109 334 M CB -1.453 31.367 32.600 0.367 0.000 1.342 334 M HN 0.572 nan 8.290 nan 0.000 0.405 335 F N 1.396 120.952 119.950 -0.658 0.000 2.065 335 F HA -0.226 4.297 4.527 -0.007 0.000 0.298 335 F C 2.058 177.513 175.800 -0.576 0.000 1.112 335 F CA 1.672 58.977 58.000 -1.157 0.000 1.212 335 F CB -0.672 37.726 39.000 -1.003 0.000 0.975 335 F HN 0.045 nan 8.300 nan 0.000 0.476 336 L N -0.128 120.761 121.223 -0.556 0.000 2.093 336 L HA -0.083 4.252 4.340 -0.007 0.000 0.208 336 L C 2.838 179.452 176.870 -0.427 0.000 1.085 336 L CA 1.223 55.699 54.840 -0.607 0.000 0.755 336 L CB -1.633 40.189 42.059 -0.394 0.000 0.904 336 L HN 0.343 nan 8.230 nan 0.000 0.435 337 G N -0.571 108.089 108.800 -0.233 0.000 2.422 337 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.218 337 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.218 337 G C 1.504 176.327 174.900 -0.128 0.000 1.146 337 G CA 0.653 45.685 45.100 -0.114 0.000 0.769 337 G HN 0.385 nan 8.290 nan 0.000 0.547 338 E N -0.271 119.814 120.200 -0.192 0.000 2.072 338 E HA 0.045 4.390 4.350 -0.007 0.000 0.190 338 E C 2.570 178.975 176.600 -0.324 0.000 0.982 338 E CA 0.161 56.425 56.400 -0.226 0.000 0.803 338 E CB -0.134 29.477 29.700 -0.149 0.000 0.755 338 E HN 0.403 nan 8.360 nan 0.000 0.453 339 L N 0.844 121.785 121.223 -0.470 0.000 2.079 339 L HA -0.217 4.118 4.340 -0.007 0.000 0.210 339 L C 2.672 179.301 176.870 -0.400 0.000 1.081 339 L CA 1.396 55.957 54.840 -0.465 0.000 0.752 339 L CB -0.646 41.050 42.059 -0.606 0.000 0.896 339 L HN 0.250 nan 8.230 nan 0.000 0.433 340 S N 0.176 115.567 115.700 -0.514 0.000 2.419 340 S HA -0.171 4.295 4.470 -0.007 0.000 0.235 340 S C 1.909 176.363 174.600 -0.243 0.000 1.019 340 S CA 0.923 58.720 58.200 -0.672 0.000 0.982 340 S CB -0.646 62.084 63.200 -0.784 0.000 0.789 340 S HN 0.420 nan 8.310 nan 0.000 0.490 341 L N 0.619 121.722 121.223 -0.201 0.000 2.131 341 L HA -0.050 4.286 4.340 -0.007 0.000 0.210 341 L C 2.493 179.339 176.870 -0.040 0.000 1.092 341 L CA 0.857 55.624 54.840 -0.121 0.000 0.759 341 L CB -0.634 41.296 42.059 -0.215 0.000 0.903 341 L HN 0.331 nan 8.230 nan 0.000 0.435 342 I N -0.636 119.899 120.570 -0.058 0.000 2.353 342 I HA -0.134 4.031 4.170 -0.007 0.000 0.248 342 I C 0.305 176.477 176.117 0.092 0.000 1.119 342 I CA 1.211 62.508 61.300 -0.004 0.000 1.417 342 I CB -0.605 37.335 38.000 -0.099 0.000 1.078 342 I HN 0.206 nan 8.210 nan 0.000 0.421 343 D N 1.303 121.796 120.400 0.156 0.000 2.472 343 D HA 0.368 5.004 4.640 -0.007 0.000 0.234 343 D C 1.138 177.560 176.300 0.204 0.000 1.088 343 D CA -0.017 54.114 54.000 0.219 0.000 0.882 343 D CB 1.851 42.837 40.800 0.311 0.000 1.037 343 D HN 0.002 nan 8.370 nan 0.000 0.520 344 A N 2.188 125.073 122.820 0.107 0.000 1.940 344 A HA -0.155 4.161 4.320 -0.007 0.000 0.219 344 A C 1.062 178.637 177.584 -0.015 0.000 1.176 344 A CA 1.113 53.182 52.037 0.053 0.000 0.631 344 A CB 0.028 19.022 19.000 -0.010 0.000 0.814 344 A HN 0.360 nan 8.150 nan 0.000 0.446 345 D N -0.962 119.414 120.400 -0.040 0.000 2.359 345 D HA 0.350 4.986 4.640 -0.007 0.000 0.230 345 D C -1.862 174.366 176.300 -0.119 0.000 1.118 345 D CA -2.053 51.888 54.000 -0.098 0.000 0.844 345 D CB 1.472 42.217 40.800 -0.091 0.000 1.059 345 D HN 0.126 nan 8.370 nan 0.000 0.493 346 P HA 0.032 nan 4.420 nan 0.000 0.264 346 P C 0.728 177.818 177.300 -0.349 0.000 1.259 346 P CA 0.082 62.965 63.100 -0.362 0.000 0.841 346 P CB 0.245 31.695 31.700 -0.417 0.000 1.232 347 Y N 0.495 120.842 120.300 0.077 0.000 2.421 347 Y HA 0.002 4.548 4.550 -0.007 0.000 0.292 347 Y C 2.300 178.243 175.900 0.071 0.000 1.136 347 Y CA 0.732 58.924 58.100 0.153 0.000 1.255 347 Y CB -1.146 37.386 38.460 0.119 0.000 0.991 347 Y HN -0.153 nan 8.280 nan 0.000 0.552 348 L N -0.144 121.122 121.223 0.071 0.000 2.456 348 L HA -0.168 4.167 4.340 -0.007 0.000 0.224 348 L C 1.908 178.734 176.870 -0.074 0.000 1.148 348 L CA 1.024 55.882 54.840 0.031 0.000 0.825 348 L CB -0.366 41.706 42.059 0.021 0.000 0.937 348 L HN 0.186 nan 8.230 nan 0.000 0.450 349 K N -0.657 119.600 120.400 -0.239 0.000 2.365 349 K HA -0.043 4.273 4.320 -0.007 0.000 0.199 349 K C -0.386 175.922 176.600 -0.485 0.000 1.045 349 K CA 0.702 56.719 56.287 -0.450 0.000 0.962 349 K CB 0.130 32.168 32.500 -0.770 0.000 0.759 349 K HN 0.120 nan 8.250 nan 0.000 0.469 350 Y N 0.258 120.555 120.300 -0.005 0.000 2.468 350 Y HA 0.315 4.861 4.550 -0.007 0.000 0.342 350 Y C 0.320 176.216 175.900 -0.006 0.000 1.021 350 Y CA -1.213 56.877 58.100 -0.016 0.000 1.079 350 Y CB 0.966 39.434 38.460 0.012 0.000 1.226 350 Y HN -0.228 nan 8.280 nan 0.000 0.460 351 L N 4.218 125.514 121.223 0.122 0.000 2.452 351 L HA 0.182 4.518 4.340 -0.007 0.000 0.267 351 L C -1.434 175.448 176.870 0.021 0.000 1.188 351 L CA -1.544 53.324 54.840 0.047 0.000 0.821 351 L CB 0.566 42.624 42.059 -0.002 0.000 1.102 351 L HN 0.459 nan 8.230 nan 0.000 0.470 352 P HA -0.196 nan 4.420 nan 0.000 0.216 352 P C 1.514 178.719 177.300 -0.159 0.000 1.150 352 P CA 1.516 64.625 63.100 0.015 0.000 0.843 352 P CB 0.110 31.894 31.700 0.140 0.000 0.787 353 S N -1.786 113.598 115.700 -0.526 0.000 2.423 353 S HA -0.077 4.389 4.470 -0.007 0.000 0.231 353 S C 1.922 176.509 174.600 -0.022 0.000 1.014 353 S CA 1.080 58.829 58.200 -0.752 0.000 0.965 353 S CB -1.526 61.050 63.200 -1.039 0.000 0.785 353 S HN -0.032 nan 8.310 nan 0.000 0.495 354 V N 1.985 121.833 119.914 -0.110 0.000 2.346 354 V HA -0.039 4.077 4.120 -0.007 0.000 0.244 354 V C 2.503 178.500 176.094 -0.162 0.000 1.037 354 V CA 1.023 63.177 62.300 -0.244 0.000 1.029 354 V CB -0.612 31.032 31.823 -0.299 0.000 0.663 354 V HN 0.387 nan 8.190 nan 0.000 0.454 355 I N 1.189 121.711 120.570 -0.080 0.000 2.151 355 I HA -0.273 3.893 4.170 -0.007 0.000 0.243 355 I C 2.728 178.845 176.117 0.000 0.000 1.080 355 I CA 2.144 63.410 61.300 -0.058 0.000 1.339 355 I CB -1.762 36.238 38.000 0.000 0.000 1.039 355 I HN 0.309 nan 8.210 nan 0.000 0.409 356 A N 0.774 123.637 122.820 0.071 0.000 1.933 356 A HA -0.104 4.212 4.320 -0.007 0.000 0.218 356 A C 2.528 180.378 177.584 0.443 0.000 1.175 356 A CA 1.917 54.066 52.037 0.186 0.000 0.628 356 A CB -1.323 17.716 19.000 0.064 0.000 0.814 356 A HN 0.448 nan 8.150 nan 0.000 0.444 357 G N -0.542 108.495 108.800 0.395 0.000 2.433 357 G HA2 0.016 3.972 3.960 -0.007 0.000 0.216 357 G HA3 0.016 3.972 3.960 -0.007 0.000 0.216 357 G C 1.792 176.662 174.900 -0.050 0.000 1.186 357 G CA 1.471 46.632 45.100 0.103 0.000 0.779 357 G HN 0.803 nan 8.290 nan 0.000 0.543 358 A N 1.220 123.966 122.820 -0.124 0.000 1.908 358 A HA 0.192 4.508 4.320 -0.007 0.000 0.218 358 A C 2.825 180.450 177.584 0.068 0.000 1.181 358 A CA 2.488 54.469 52.037 -0.093 0.000 0.627 358 A CB -0.864 18.033 19.000 -0.170 0.000 0.818 358 A HN 0.836 nan 8.150 nan 0.000 0.445 359 A N -1.315 121.566 122.820 0.102 0.000 1.902 359 A HA -0.026 4.290 4.320 -0.007 0.000 0.217 359 A C 2.051 179.808 177.584 0.289 0.000 1.181 359 A CA 1.682 53.796 52.037 0.128 0.000 0.623 359 A CB -0.704 18.348 19.000 0.087 0.000 0.818 359 A HN 0.638 nan 8.150 nan 0.000 0.443 360 F N 0.309 120.431 119.950 0.287 0.000 2.102 360 F HA -0.153 4.370 4.527 -0.006 0.000 0.298 360 F C 2.217 178.224 175.800 0.346 0.000 1.105 360 F CA 2.099 60.343 58.000 0.406 0.000 1.239 360 F CB -0.880 38.484 39.000 0.608 0.000 0.991 360 F HN 0.520 nan 8.300 nan 0.000 0.474 361 H N -0.329 118.866 119.070 0.209 0.000 2.319 361 H HA -0.174 4.378 4.556 -0.007 0.000 0.299 361 H C 2.099 177.448 175.328 0.034 0.000 1.092 361 H CA 2.343 58.433 56.048 0.070 0.000 1.302 361 H CB -0.617 29.178 29.762 0.055 0.000 1.373 361 H HN 0.293 nan 8.280 nan 0.000 0.497 362 L N 0.418 121.638 121.223 -0.004 0.000 2.046 362 L HA -0.012 4.323 4.340 -0.007 0.000 0.208 362 L C 2.468 179.346 176.870 0.013 0.000 1.077 362 L CA 1.963 56.804 54.840 0.002 0.000 0.747 362 L CB -1.387 40.730 42.059 0.097 0.000 0.896 362 L HN 0.435 nan 8.230 nan 0.000 0.432 363 A N -0.842 121.984 122.820 0.010 0.000 1.877 363 A HA -0.184 4.132 4.320 -0.007 0.000 0.216 363 A C 2.192 179.743 177.584 -0.055 0.000 1.186 363 A CA 1.824 53.872 52.037 0.019 0.000 0.620 363 A CB -0.975 18.081 19.000 0.093 0.000 0.822 363 A HN 0.402 nan 8.150 nan 0.000 0.443 364 L N -1.732 119.376 121.223 -0.191 0.000 2.012 364 L HA -0.175 4.160 4.340 -0.007 0.000 0.210 364 L C 2.347 179.130 176.870 -0.144 0.000 1.073 364 L CA 2.154 56.854 54.840 -0.234 0.000 0.748 364 L CB -1.246 40.567 42.059 -0.409 0.000 0.891 364 L HN 0.585 nan 8.230 nan 0.000 0.431 365 Y N -0.258 119.855 120.300 -0.312 0.000 2.200 365 Y HA -0.230 4.316 4.550 -0.007 0.000 0.290 365 Y C 2.497 178.331 175.900 -0.110 0.000 1.137 365 Y CA 2.145 60.094 58.100 -0.251 0.000 1.163 365 Y CB -0.400 37.824 38.460 -0.394 0.000 0.988 365 Y HN 0.177 nan 8.280 nan 0.000 0.518 366 T N -0.750 113.806 114.554 0.004 0.000 2.737 366 T HA -0.143 4.202 4.350 -0.007 0.000 0.265 366 T C 1.989 176.661 174.700 -0.048 0.000 1.038 366 T CA 1.751 63.866 62.100 0.024 0.000 1.144 366 T CB -0.611 68.376 68.868 0.198 0.000 0.866 366 T HN 0.165 nan 8.240 nan 0.000 0.434 367 V N 1.602 121.489 119.914 -0.044 0.000 2.379 367 V HA -0.040 4.076 4.120 -0.007 0.000 0.243 367 V C 2.743 178.788 176.094 -0.082 0.000 1.035 367 V CA 1.929 64.202 62.300 -0.046 0.000 1.035 367 V CB -0.617 31.188 31.823 -0.029 0.000 0.673 367 V HN 0.698 nan 8.190 nan 0.000 0.457 368 T N -3.852 110.637 114.554 -0.108 0.000 2.985 368 T HA 0.353 4.699 4.350 -0.007 0.000 0.254 368 T C 1.563 176.178 174.700 -0.143 0.000 1.021 368 T CA 0.978 63.017 62.100 -0.103 0.000 0.957 368 T CB 0.940 69.763 68.868 -0.076 0.000 1.047 368 T HN 0.909 nan 8.240 nan 0.000 0.511 369 G N 1.330 109.984 108.800 -0.243 0.000 2.184 369 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.264 369 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.264 369 G C 0.126 174.944 174.900 -0.137 0.000 0.975 369 G CA 0.294 45.179 45.100 -0.359 0.000 0.642 369 G HN 0.641 nan 8.290 nan 0.000 0.536 370 Q N 0.103 119.868 119.800 -0.058 0.000 2.316 370 Q HA 0.698 5.034 4.340 -0.007 0.000 0.215 370 Q C 0.230 176.289 176.000 0.098 0.000 1.020 370 Q CA 0.151 55.972 55.803 0.030 0.000 0.970 370 Q CB 1.354 30.091 28.738 -0.002 0.000 1.187 370 Q HN 0.315 nan 8.270 nan 0.000 0.546 371 S N -0.533 115.264 115.700 0.161 0.000 2.671 371 S HA 0.293 4.758 4.470 -0.007 0.000 0.299 371 S C -1.041 173.765 174.600 0.343 0.000 1.116 371 S CA -0.778 57.622 58.200 0.332 0.000 0.912 371 S CB 1.004 64.440 63.200 0.394 0.000 1.130 371 S HN 0.603 nan 8.310 nan 0.000 0.501 372 W N 5.320 126.831 121.300 0.351 0.000 2.561 372 W HA -0.021 4.634 4.660 -0.008 0.000 0.343 372 W C -2.557 174.030 176.519 0.113 0.000 1.190 372 W CA -0.401 57.049 57.345 0.175 0.000 1.232 372 W CB 0.047 29.551 29.460 0.073 0.000 1.195 372 W HN 0.337 nan 8.180 nan 0.000 0.571 373 P HA -0.052 nan 4.420 nan 0.000 0.274 373 P C 0.573 177.708 177.300 -0.275 0.000 1.231 373 P CA 0.148 63.147 63.100 -0.169 0.000 0.790 373 P CB 1.000 32.651 31.700 -0.081 0.000 0.951 374 E N 1.724 121.862 120.200 -0.103 0.000 2.118 374 E HA -0.169 4.176 4.350 -0.007 0.000 0.195 374 E C 1.620 178.158 176.600 -0.102 0.000 0.992 374 E CA 2.007 58.364 56.400 -0.072 0.000 0.804 374 E CB -0.239 29.453 29.700 -0.013 0.000 0.741 374 E HN 0.526 nan 8.360 nan 0.000 0.458 375 S N 0.237 115.892 115.700 -0.074 0.000 2.400 375 S HA -0.126 4.340 4.470 -0.007 0.000 0.232 375 S C 2.239 176.748 174.600 -0.152 0.000 1.025 375 S CA 0.957 59.156 58.200 -0.002 0.000 0.993 375 S CB -0.528 62.782 63.200 0.184 0.000 0.808 375 S HN 0.288 nan 8.310 nan 0.000 0.478 376 L N 0.554 121.505 121.223 -0.453 0.000 2.240 376 L HA 0.136 4.471 4.340 -0.007 0.000 0.211 376 L C 2.437 179.045 176.870 -0.437 0.000 1.106 376 L CA 0.640 55.011 54.840 -0.782 0.000 0.793 376 L CB -0.489 40.656 42.059 -1.523 0.000 0.927 376 L HN 0.319 nan 8.230 nan 0.000 0.446 377 I N -0.376 120.041 120.570 -0.256 0.000 2.163 377 I HA -0.317 3.849 4.170 -0.007 0.000 0.243 377 I C 2.693 178.801 176.117 -0.015 0.000 1.085 377 I CA 1.354 62.680 61.300 0.045 0.000 1.347 377 I CB -0.409 37.646 38.000 0.091 0.000 1.044 377 I HN 0.221 nan 8.210 nan 0.000 0.408 378 R N 0.790 121.257 120.500 -0.056 0.000 2.091 378 R HA -0.212 4.124 4.340 -0.007 0.000 0.238 378 R C 2.387 178.652 176.300 -0.059 0.000 1.136 378 R CA 1.563 57.642 56.100 -0.035 0.000 0.959 378 R CB -0.341 29.947 30.300 -0.020 0.000 0.856 378 R HN 0.350 nan 8.270 nan 0.000 0.437 379 K N 0.257 120.580 120.400 -0.127 0.000 2.001 379 K HA -0.119 4.197 4.320 -0.007 0.000 0.208 379 K C 1.979 178.460 176.600 -0.199 0.000 1.048 379 K CA 1.943 58.116 56.287 -0.190 0.000 0.932 379 K CB 0.025 32.328 32.500 -0.328 0.000 0.715 379 K HN 0.277 nan 8.250 nan 0.000 0.437 380 T N -4.121 110.318 114.554 -0.192 0.000 3.015 380 T HA 0.209 4.555 4.350 -0.007 0.000 0.250 380 T C 1.380 175.900 174.700 -0.301 0.000 1.057 380 T CA 0.690 62.657 62.100 -0.222 0.000 1.066 380 T CB 0.473 69.180 68.868 -0.267 0.000 0.959 380 T HN 0.426 nan 8.240 nan 0.000 0.488 381 G N 0.791 109.535 108.800 -0.094 0.000 2.184 381 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.264 381 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.264 381 G C -0.195 174.800 174.900 0.158 0.000 0.975 381 G CA 0.367 45.471 45.100 0.007 0.000 0.642 381 G HN 0.606 nan 8.290 nan 0.000 0.536 382 Y N 1.742 122.139 120.300 0.162 0.000 2.299 382 Y HA 0.608 5.153 4.550 -0.007 0.000 0.326 382 Y C 1.175 177.190 175.900 0.191 0.000 1.164 382 Y CA -0.794 57.365 58.100 0.100 0.000 1.234 382 Y CB 1.142 39.603 38.460 0.001 0.000 1.219 382 Y HN 0.340 nan 8.280 nan 0.000 0.497 383 T N -1.314 113.343 114.554 0.173 0.000 2.926 383 T HA 0.466 4.812 4.350 -0.007 0.000 0.289 383 T C 0.991 175.577 174.700 -0.189 0.000 1.054 383 T CA -0.934 61.221 62.100 0.093 0.000 1.015 383 T CB 0.989 69.899 68.868 0.070 0.000 1.167 383 T HN 0.555 nan 8.240 nan 0.000 0.526 384 L N -0.005 121.109 121.223 -0.182 0.000 2.081 384 L HA -0.109 4.227 4.340 -0.007 0.000 0.212 384 L C 2.884 179.607 176.870 -0.244 0.000 1.080 384 L CA 1.752 56.400 54.840 -0.320 0.000 0.754 384 L CB -0.540 41.347 42.059 -0.287 0.000 0.893 384 L HN 0.797 nan 8.230 nan 0.000 0.433 385 E N 0.274 120.389 120.200 -0.142 0.000 2.077 385 E HA -0.201 4.145 4.350 -0.007 0.000 0.193 385 E C 2.288 178.809 176.600 -0.133 0.000 0.989 385 E CA 1.665 57.997 56.400 -0.113 0.000 0.800 385 E CB -0.096 29.568 29.700 -0.060 0.000 0.746 385 E HN 0.472 nan 8.360 nan 0.000 0.452 386 S N -0.414 115.203 115.700 -0.137 0.000 2.406 386 S HA -0.064 4.401 4.470 -0.007 0.000 0.228 386 S C 1.960 176.400 174.600 -0.267 0.000 1.020 386 S CA 0.830 58.936 58.200 -0.157 0.000 0.965 386 S CB -0.390 62.749 63.200 -0.102 0.000 0.798 386 S HN 0.324 nan 8.310 nan 0.000 0.488 387 L N 0.906 121.915 121.223 -0.356 0.000 2.492 387 L HA 0.169 4.504 4.340 -0.007 0.000 0.223 387 L C 2.641 179.314 176.870 -0.328 0.000 1.132 387 L CA 0.587 55.166 54.840 -0.435 0.000 0.850 387 L CB -0.362 41.345 42.059 -0.587 0.000 0.966 387 L HN 0.356 nan 8.230 nan 0.000 0.454 388 K N 1.063 121.313 120.400 -0.249 0.000 2.044 388 K HA -0.187 4.129 4.320 -0.007 0.000 0.210 388 K C -0.524 175.990 176.600 -0.143 0.000 1.049 388 K CA 1.642 57.817 56.287 -0.187 0.000 0.927 388 K CB -0.690 31.725 32.500 -0.141 0.000 0.713 388 K HN 0.151 nan 8.250 nan 0.000 0.443 389 P HA -0.169 nan 4.420 nan 0.000 0.215 389 P C 1.526 178.753 177.300 -0.122 0.000 1.157 389 P CA 1.115 64.195 63.100 -0.033 0.000 0.868 389 P CB -0.084 31.661 31.700 0.076 0.000 0.788 390 C N -1.279 117.776 119.300 -0.409 0.000 2.446 390 C HA -0.059 4.397 4.460 -0.007 0.000 0.277 390 C C 2.606 177.410 174.990 -0.310 0.000 1.275 390 C CA 0.492 59.036 59.018 -0.790 0.000 1.727 390 C CB -1.909 25.206 27.740 -1.042 0.000 2.010 390 C HN 0.079 nan 8.230 nan 0.000 0.486 391 L N 0.161 121.247 121.223 -0.229 0.000 2.012 391 L HA -0.225 4.111 4.340 -0.007 0.000 0.210 391 L C 2.779 179.646 176.870 -0.005 0.000 1.073 391 L CA 2.026 56.801 54.840 -0.108 0.000 0.748 391 L CB -0.489 41.483 42.059 -0.146 0.000 0.891 391 L HN 0.404 nan 8.230 nan 0.000 0.431 392 M N -0.899 118.690 119.600 -0.018 0.000 2.108 392 M HA -0.244 4.232 4.480 -0.007 0.000 0.261 392 M C 1.820 178.174 176.300 0.090 0.000 1.066 392 M CA 1.602 56.935 55.300 0.055 0.000 1.107 392 M CB -0.593 32.020 32.600 0.022 0.000 1.356 392 M HN 0.237 nan 8.290 nan 0.000 0.406 393 D N 0.532 120.965 120.400 0.054 0.000 2.097 393 D HA -0.126 4.510 4.640 -0.007 0.000 0.195 393 D C 1.899 178.323 176.300 0.207 0.000 0.989 393 D CA 1.159 55.209 54.000 0.084 0.000 0.827 393 D CB -0.331 40.471 40.800 0.002 0.000 0.966 393 D HN 0.183 nan 8.370 nan 0.000 0.456 394 L N 0.562 121.921 121.223 0.226 0.000 2.083 394 L HA -0.166 4.169 4.340 -0.007 0.000 0.209 394 L C 2.218 179.229 176.870 0.234 0.000 1.083 394 L CA 1.682 56.648 54.840 0.209 0.000 0.752 394 L CB -0.671 41.429 42.059 0.068 0.000 0.899 394 L HN 0.081 nan 8.230 nan 0.000 0.433 395 H N -1.110 118.034 119.070 0.124 0.000 2.353 395 H HA -0.137 4.414 4.556 -0.007 0.000 0.300 395 H C 2.118 177.531 175.328 0.142 0.000 1.090 395 H CA 1.860 58.001 56.048 0.154 0.000 1.327 395 H CB 0.111 29.928 29.762 0.092 0.000 1.383 395 H HN 0.323 nan 8.280 nan 0.000 0.508 396 Q N -0.298 119.524 119.800 0.037 0.000 2.050 396 Q HA -0.094 4.242 4.340 -0.007 0.000 0.202 396 Q C 2.416 178.447 176.000 0.052 0.000 0.980 396 Q CA 1.853 57.634 55.803 -0.037 0.000 0.840 396 Q CB -0.790 27.951 28.738 0.005 0.000 0.898 396 Q HN 0.516 nan 8.270 nan 0.000 0.424 397 T N 0.991 115.630 114.554 0.142 0.000 2.720 397 T HA -0.181 4.165 4.350 -0.007 0.000 0.268 397 T C 1.554 176.356 174.700 0.170 0.000 1.037 397 T CA 1.424 63.624 62.100 0.166 0.000 1.144 397 T CB -0.419 68.567 68.868 0.198 0.000 0.864 397 T HN 0.260 nan 8.240 nan 0.000 0.444 398 Y N 1.773 122.084 120.300 0.018 0.000 2.145 398 Y HA -0.010 4.535 4.550 -0.007 0.000 0.286 398 Y C 2.055 177.987 175.900 0.053 0.000 1.145 398 Y CA 0.646 58.770 58.100 0.039 0.000 1.148 398 Y CB -0.942 37.576 38.460 0.096 0.000 0.981 398 Y HN 0.159 nan 8.280 nan 0.000 0.507 399 L N -0.003 121.219 121.223 -0.002 0.000 2.079 399 L HA -0.249 4.087 4.340 -0.007 0.000 0.210 399 L C 2.091 178.950 176.870 -0.019 0.000 1.081 399 L CA 1.819 56.586 54.840 -0.122 0.000 0.752 399 L CB -0.392 41.537 42.059 -0.216 0.000 0.896 399 L HN 0.108 nan 8.230 nan 0.000 0.433 400 K N -0.636 119.788 120.400 0.040 0.000 2.374 400 K HA 0.171 4.486 4.320 -0.007 0.000 0.196 400 K C 1.936 178.614 176.600 0.131 0.000 1.023 400 K CA 0.435 56.763 56.287 0.068 0.000 1.103 400 K CB 0.307 32.845 32.500 0.064 0.000 0.848 400 K HN 0.184 nan 8.250 nan 0.000 0.528 401 A N 2.584 125.502 122.820 0.164 0.000 1.908 401 A HA -0.087 4.229 4.320 -0.007 0.000 0.218 401 A C -0.611 177.088 177.584 0.192 0.000 1.181 401 A CA 1.184 53.339 52.037 0.197 0.000 0.627 401 A CB -1.159 17.996 19.000 0.259 0.000 0.818 401 A HN 0.130 nan 8.150 nan 0.000 0.445 402 P HA -0.081 nan 4.420 nan 0.000 0.222 402 P C 0.864 178.233 177.300 0.115 0.000 1.147 402 P CA 1.099 64.277 63.100 0.129 0.000 0.790 402 P CB 0.035 31.792 31.700 0.095 0.000 0.780 403 Q N -2.690 117.177 119.800 0.112 0.000 2.356 403 Q HA 0.024 4.360 4.340 -0.007 0.000 0.205 403 Q C 0.771 176.835 176.000 0.108 0.000 0.901 403 Q CA 0.079 55.934 55.803 0.087 0.000 0.938 403 Q CB -0.481 28.287 28.738 0.051 0.000 1.081 403 Q HN 0.370 nan 8.270 nan 0.000 0.517 404 H N -0.171 118.932 119.070 0.055 0.000 2.790 404 H HA 0.128 4.679 4.556 -0.007 0.000 0.358 404 H C 0.905 176.265 175.328 0.053 0.000 1.103 404 H CA 0.661 56.740 56.048 0.053 0.000 1.426 404 H CB 1.202 30.999 29.762 0.059 0.000 1.424 404 H HN 0.225 nan 8.280 nan 0.000 0.599 405 A N 4.580 127.465 122.820 0.108 0.000 1.978 405 A HA -0.174 4.142 4.320 -0.007 0.000 0.220 405 A C 0.935 178.665 177.584 0.244 0.000 1.170 405 A CA 1.140 53.261 52.037 0.141 0.000 0.636 405 A CB -0.056 18.972 19.000 0.047 0.000 0.810 405 A HN 0.685 nan 8.150 nan 0.000 0.448 406 Q N -0.440 119.633 119.800 0.456 0.000 2.278 406 Q HA 0.462 4.798 4.340 -0.007 0.000 0.257 406 Q C 0.128 176.198 176.000 0.117 0.000 0.928 406 Q CA -0.016 55.918 55.803 0.218 0.000 0.932 406 Q CB 1.470 30.287 28.738 0.131 0.000 1.221 406 Q HN 0.351 nan 8.270 nan 0.000 0.434 407 Q N 0.487 120.351 119.800 0.107 0.000 2.140 407 Q HA 0.209 4.545 4.340 -0.007 0.000 0.227 407 Q C 0.572 176.636 176.000 0.107 0.000 0.798 407 Q CA 0.091 55.958 55.803 0.106 0.000 0.987 407 Q CB 0.994 29.799 28.738 0.112 0.000 1.161 407 Q HN 0.543 nan 8.270 nan 0.000 0.480 408 S N 0.842 116.600 115.700 0.095 0.000 2.402 408 S HA -0.008 4.457 4.470 -0.007 0.000 0.229 408 S C 1.924 176.600 174.600 0.128 0.000 1.021 408 S CA 0.764 59.024 58.200 0.099 0.000 0.974 408 S CB 0.040 63.292 63.200 0.087 0.000 0.800 408 S HN 0.320 nan 8.310 nan 0.000 0.484 409 I N 1.122 121.777 120.570 0.142 0.000 2.202 409 I HA -0.161 4.005 4.170 -0.007 0.000 0.242 409 I C 2.696 179.058 176.117 0.408 0.000 1.091 409 I CA 1.053 62.506 61.300 0.254 0.000 1.368 409 I CB -0.304 37.772 38.000 0.127 0.000 1.058 409 I HN 0.158 nan 8.210 nan 0.000 0.410 410 R N 0.600 121.317 120.500 0.362 0.000 2.096 410 R HA -0.203 4.133 4.340 -0.007 0.000 0.240 410 R C 2.286 178.683 176.300 0.162 0.000 1.139 410 R CA 1.531 57.812 56.100 0.301 0.000 0.952 410 R CB -0.324 30.122 30.300 0.242 0.000 0.854 410 R HN 0.363 nan 8.270 nan 0.000 0.436 411 E N 0.617 120.901 120.200 0.140 0.000 2.051 411 E HA -0.212 4.134 4.350 -0.007 0.000 0.192 411 E C 1.835 178.482 176.600 0.079 0.000 0.991 411 E CA 1.047 57.501 56.400 0.091 0.000 0.799 411 E CB -0.191 29.556 29.700 0.078 0.000 0.748 411 E HN 0.299 nan 8.360 nan 0.000 0.449 412 K N 0.067 120.526 120.400 0.098 0.000 2.044 412 K HA -0.186 4.130 4.320 -0.007 0.000 0.210 412 K C 1.681 178.255 176.600 -0.044 0.000 1.049 412 K CA 1.401 57.704 56.287 0.027 0.000 0.927 412 K CB -0.238 32.271 32.500 0.015 0.000 0.713 412 K HN 0.112 nan 8.250 nan 0.000 0.443 413 Y N 0.760 121.036 120.300 -0.040 0.000 2.502 413 Y HA 0.075 4.620 4.550 -0.007 0.000 0.295 413 Y C 1.485 177.327 175.900 -0.098 0.000 1.193 413 Y CA 0.437 58.459 58.100 -0.130 0.000 1.295 413 Y CB 0.374 38.600 38.460 -0.391 0.000 1.059 413 Y HN 0.051 nan 8.280 nan 0.000 0.514 414 K N -0.134 120.290 120.400 0.040 0.000 2.296 414 K HA -0.021 4.294 4.320 -0.007 0.000 0.200 414 K C 0.329 176.943 176.600 0.024 0.000 1.048 414 K CA 0.201 56.501 56.287 0.021 0.000 0.966 414 K CB 0.041 32.553 32.500 0.020 0.000 0.754 414 K HN 0.227 nan 8.250 nan 0.000 0.466 415 N N 0.445 119.162 118.700 0.029 0.000 2.399 415 N HA 0.014 4.750 4.740 -0.007 0.000 0.250 415 N C 0.747 176.221 175.510 -0.060 0.000 1.272 415 N CA 0.095 53.136 53.050 -0.014 0.000 0.928 415 N CB 1.219 39.690 38.487 -0.028 0.000 1.158 415 N HN -0.117 nan 8.380 nan 0.000 0.463 416 S N 0.643 116.278 115.700 -0.109 0.000 2.399 416 S HA -0.147 4.319 4.470 -0.007 0.000 0.231 416 S C 1.661 176.054 174.600 -0.344 0.000 1.022 416 S CA 0.913 59.011 58.200 -0.170 0.000 0.983 416 S CB -0.034 63.089 63.200 -0.129 0.000 0.803 416 S HN 0.584 nan 8.310 nan 0.000 0.480 417 K N 0.422 120.598 120.400 -0.374 0.000 2.152 417 K HA -0.146 4.169 4.320 -0.007 0.000 0.206 417 K C 0.484 176.614 176.600 -0.783 0.000 1.048 417 K CA 1.319 57.250 56.287 -0.594 0.000 0.933 417 K CB -0.138 31.954 32.500 -0.681 0.000 0.721 417 K HN 0.405 nan 8.250 nan 0.000 0.447 418 Y N -0.113 120.018 120.300 -0.282 0.000 2.607 418 Y HA 0.170 4.716 4.550 -0.007 0.000 0.266 418 Y C -0.509 175.405 175.900 0.023 0.000 1.178 418 Y CA -0.213 57.830 58.100 -0.095 0.000 1.226 418 Y CB -0.113 38.285 38.460 -0.103 0.000 1.144 418 Y HN 0.220 nan 8.280 nan 0.000 0.528 419 H N -1.586 117.531 119.070 0.079 0.000 2.899 419 H HA -0.167 4.385 4.556 -0.007 0.000 0.282 419 H C 1.706 177.068 175.328 0.056 0.000 1.198 419 H CA 0.666 56.746 56.048 0.053 0.000 1.140 419 H CB -1.498 28.298 29.762 0.055 0.000 1.317 419 H HN 0.516 nan 8.280 nan 0.000 0.375 420 G N -0.331 108.532 108.800 0.104 0.000 2.258 420 G HA2 -0.344 3.611 3.960 -0.007 0.000 0.274 420 G HA3 -0.344 3.611 3.960 -0.007 0.000 0.274 420 G C 1.260 176.192 174.900 0.054 0.000 1.021 420 G CA 1.152 46.293 45.100 0.068 0.000 0.798 420 G HN 1.153 nan 8.290 nan 0.000 0.507 421 V N -1.652 118.312 119.914 0.084 0.000 2.626 421 V HA -0.069 4.047 4.120 -0.007 0.000 0.252 421 V C 2.696 178.700 176.094 -0.150 0.000 1.067 421 V CA 2.492 64.806 62.300 0.024 0.000 1.081 421 V CB -0.621 31.251 31.823 0.082 0.000 0.686 421 V HN 1.169 nan 8.190 nan 0.000 0.468 422 S N 0.482 115.965 115.700 -0.362 0.000 2.507 422 S HA 0.080 4.546 4.470 -0.007 0.000 0.235 422 S C 1.672 176.199 174.600 -0.123 0.000 0.988 422 S CA 1.334 59.200 58.200 -0.557 0.000 0.944 422 S CB -0.726 62.030 63.200 -0.739 0.000 0.762 422 S HN 0.635 nan 8.310 nan 0.000 0.526 423 L N 0.468 121.664 121.223 -0.046 0.000 2.509 423 L HA 0.332 4.668 4.340 -0.007 0.000 0.222 423 L C 0.633 177.526 176.870 0.038 0.000 1.123 423 L CA -0.081 54.767 54.840 0.013 0.000 0.856 423 L CB -0.353 41.715 42.059 0.014 0.000 0.985 423 L HN 0.251 nan 8.230 nan 0.000 0.456 424 L N 0.593 121.851 121.223 0.057 0.000 2.483 424 L HA -0.011 4.325 4.340 -0.007 0.000 0.276 424 L C 0.229 177.147 176.870 0.080 0.000 1.213 424 L CA 0.147 55.034 54.840 0.079 0.000 0.843 424 L CB 0.093 42.222 42.059 0.116 0.000 1.107 424 L HN 0.207 nan 8.230 nan 0.000 0.487 425 N N 3.157 121.880 118.700 0.038 0.000 2.470 425 N HA 0.206 4.942 4.740 -0.007 0.000 0.268 425 N C -2.319 173.162 175.510 -0.048 0.000 1.136 425 N CA -1.190 51.854 53.050 -0.010 0.000 0.961 425 N CB 0.495 38.976 38.487 -0.010 0.000 1.067 425 N HN 0.409 nan 8.380 nan 0.000 0.468 426 P HA 0.161 nan 4.420 nan 0.000 0.272 426 P C -2.680 174.554 177.300 -0.110 0.000 1.223 426 P CA -1.253 61.596 63.100 -0.419 0.000 0.784 426 P CB -0.028 31.052 31.700 -1.033 0.000 0.923 427 P HA 0.164 nan 4.420 nan 0.000 0.276 427 P C 0.534 177.952 177.300 0.196 0.000 1.230 427 P CA 0.070 63.245 63.100 0.124 0.000 0.776 427 P CB 0.945 32.775 31.700 0.217 0.000 0.888 428 E N 0.292 120.573 120.200 0.135 0.000 2.072 428 E HA -0.082 4.264 4.350 -0.007 0.000 0.191 428 E C 0.688 177.433 176.600 0.241 0.000 0.985 428 E CA 1.201 57.683 56.400 0.137 0.000 0.801 428 E CB 0.064 29.808 29.700 0.074 0.000 0.750 428 E HN 0.438 nan 8.360 nan 0.000 0.452 429 T N -1.199 113.468 114.554 0.189 0.000 2.906 429 T HA 0.395 4.740 4.350 -0.007 0.000 0.295 429 T C 0.147 174.862 174.700 0.025 0.000 1.061 429 T CA -0.692 61.487 62.100 0.133 0.000 1.000 429 T CB 1.198 70.123 68.868 0.095 0.000 1.103 429 T HN -0.021 nan 8.240 nan 0.000 0.486 430 L N 2.504 123.633 121.223 -0.157 0.000 2.616 430 L HA 0.335 4.670 4.340 -0.007 0.000 0.229 430 L C 0.571 177.260 176.870 -0.302 0.000 1.110 430 L CA -0.044 54.577 54.840 -0.366 0.000 0.884 430 L CB -0.409 41.383 42.059 -0.445 0.000 1.115 430 L HN 0.821 nan 8.230 nan 0.000 0.481 431 N N 0.818 119.457 118.700 -0.102 0.000 2.714 431 N HA -0.177 4.559 4.740 -0.007 0.000 0.253 431 N C -0.504 174.957 175.510 -0.081 0.000 1.024 431 N CA 0.231 53.255 53.050 -0.043 0.000 0.726 431 N CB -1.304 37.205 38.487 0.037 0.000 0.908 431 N HN 0.248 nan 8.380 nan 0.000 0.542 432 L N 0.000 121.165 121.223 -0.096 0.000 2.949 432 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 432 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502