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 2bkz_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.299 177.300 -0.002 0.000 1.155 176 P CA 0.000 63.108 63.100 0.013 0.000 0.800 176 P CB 0.000 31.751 31.700 0.085 0.000 0.726 177 D N -0.597 119.767 120.400 -0.060 0.000 2.501 177 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 177 D C -0.122 176.044 176.300 -0.224 0.000 1.202 177 D CA 0.292 54.209 54.000 -0.139 0.000 0.829 177 D CB 0.491 41.160 40.800 -0.218 0.000 1.023 177 D HN 0.319 nan 8.370 nan 0.000 0.499 178 Y N -0.799 119.553 120.300 0.086 0.000 2.449 178 Y HA 0.046 4.596 4.550 -0.000 0.000 0.254 178 Y C 1.940 177.904 175.900 0.107 0.000 1.140 178 Y CA -0.148 57.994 58.100 0.070 0.000 1.272 178 Y CB -0.062 38.423 38.460 0.042 0.000 1.114 178 Y HN 0.089 nan 8.280 nan 0.000 0.525 179 H N 1.067 120.225 119.070 0.146 0.000 2.292 179 H HA -0.260 4.296 4.556 -0.000 0.000 0.292 179 H C 2.209 177.627 175.328 0.149 0.000 1.100 179 H CA 2.598 58.722 56.048 0.127 0.000 1.238 179 H CB 0.080 29.895 29.762 0.088 0.000 1.355 179 H HN 0.448 nan 8.280 nan 0.000 0.484 180 E N -0.584 119.669 120.200 0.090 0.000 2.047 180 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 180 E C 1.771 178.427 176.600 0.093 0.000 0.987 180 E CA 1.184 57.611 56.400 0.044 0.000 0.799 180 E CB 0.017 29.763 29.700 0.077 0.000 0.752 180 E HN 0.601 nan 8.360 nan 0.000 0.449 181 D N 0.538 121.010 120.400 0.120 0.000 2.149 181 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 181 D C 2.062 178.445 176.300 0.140 0.000 0.990 181 D CA 0.941 55.020 54.000 0.131 0.000 0.839 181 D CB -0.084 40.812 40.800 0.161 0.000 0.948 181 D HN 0.346 nan 8.370 nan 0.000 0.460 182 I N 0.440 121.090 120.570 0.133 0.000 2.286 182 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 182 I C 2.541 178.707 176.117 0.081 0.000 1.104 182 I CA 0.776 62.146 61.300 0.117 0.000 1.397 182 I CB -0.325 37.727 38.000 0.087 0.000 1.072 182 I HN 0.127 nan 8.210 nan 0.000 0.417 183 H N 1.163 120.203 119.070 -0.050 0.000 2.321 183 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 183 H C 2.073 177.441 175.328 0.065 0.000 1.087 183 H CA 2.161 58.183 56.048 -0.044 0.000 1.319 183 H CB 0.061 29.761 29.762 -0.104 0.000 1.379 183 H HN 0.192 nan 8.280 nan 0.000 0.501 184 T N 0.570 115.192 114.554 0.113 0.000 2.759 184 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 184 T C 1.727 176.478 174.700 0.085 0.000 1.042 184 T CA 1.576 63.729 62.100 0.090 0.000 1.140 184 T CB -0.641 68.305 68.868 0.130 0.000 0.864 184 T HN 0.406 nan 8.240 nan 0.000 0.455 185 Y N 1.484 121.773 120.300 -0.018 0.000 2.220 185 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 185 Y C 1.966 177.847 175.900 -0.031 0.000 1.129 185 Y CA 0.674 58.764 58.100 -0.016 0.000 1.161 185 Y CB -0.526 37.926 38.460 -0.013 0.000 0.997 185 Y HN 0.125 nan 8.280 nan 0.000 0.522 186 L N -0.451 120.690 121.223 -0.136 0.000 2.046 186 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 186 L C 2.617 179.484 176.870 -0.006 0.000 1.077 186 L CA 1.101 55.807 54.840 -0.224 0.000 0.747 186 L CB -0.487 41.296 42.059 -0.461 0.000 0.896 186 L HN 0.066 nan 8.230 nan 0.000 0.432 187 R N 0.316 120.825 120.500 0.016 0.000 2.096 187 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 187 R C 2.059 178.349 176.300 -0.017 0.000 1.127 187 R CA 1.224 57.343 56.100 0.032 0.000 0.968 187 R CB -0.431 29.810 30.300 -0.098 0.000 0.861 187 R HN 0.527 nan 8.270 nan 0.000 0.440 188 E N -0.240 119.919 120.200 -0.069 0.000 2.047 188 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 188 E C 1.945 178.467 176.600 -0.129 0.000 0.987 188 E CA 0.958 57.312 56.400 -0.077 0.000 0.799 188 E CB -0.004 29.660 29.700 -0.060 0.000 0.752 188 E HN 0.097 nan 8.360 nan 0.000 0.449 189 M N 0.757 120.199 119.600 -0.264 0.000 2.254 189 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 189 M C 2.146 178.391 176.300 -0.091 0.000 1.066 189 M CA 1.300 56.456 55.300 -0.241 0.000 1.123 189 M CB -0.893 31.454 32.600 -0.422 0.000 1.388 189 M HN 0.181 nan 8.290 nan 0.000 0.425 190 E N 0.022 120.210 120.200 -0.020 0.000 2.204 190 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 190 E C 1.671 178.285 176.600 0.024 0.000 0.990 190 E CA 1.253 57.682 56.400 0.049 0.000 0.821 190 E CB -0.423 29.363 29.700 0.144 0.000 0.750 190 E HN 0.265 nan 8.360 nan 0.000 0.477 191 V N 0.961 120.878 119.914 0.005 0.000 3.141 191 V HA -0.124 3.996 4.120 -0.000 0.000 0.265 191 V C 1.904 177.999 176.094 0.002 0.000 1.126 191 V CA 1.681 63.985 62.300 0.006 0.000 1.141 191 V CB -0.328 31.498 31.823 0.005 0.000 0.743 191 V HN 0.265 nan 8.190 nan 0.000 0.492 192 K N -1.217 119.178 120.400 -0.008 0.000 2.214 192 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 192 K C 1.617 178.217 176.600 0.001 0.000 1.049 192 K CA 0.891 57.174 56.287 -0.007 0.000 0.978 192 K CB -0.059 32.431 32.500 -0.018 0.000 0.842 192 K HN 0.352 nan 8.250 nan 0.000 0.474 193 C N 2.703 122.005 119.300 0.003 0.000 2.507 193 C HA 0.116 4.576 4.460 -0.000 0.000 0.301 193 C C 0.761 175.770 174.990 0.033 0.000 1.351 193 C CA -0.473 58.556 59.018 0.018 0.000 1.650 193 C CB -1.785 25.968 27.740 0.023 0.000 1.676 193 C HN 0.228 nan 8.230 nan 0.000 0.594 194 K N 2.860 123.277 120.400 0.028 0.000 2.349 194 K HA 0.195 4.515 4.320 -0.000 0.000 0.288 194 K C -1.882 174.742 176.600 0.040 0.000 1.058 194 K CA -0.812 55.498 56.287 0.038 0.000 0.953 194 K CB 0.650 33.167 32.500 0.030 0.000 0.997 194 K HN 0.233 nan 8.250 nan 0.000 0.477 195 P HA 0.113 nan 4.420 nan 0.000 0.276 195 P C -1.234 176.126 177.300 0.101 0.000 1.252 195 P CA -0.471 62.671 63.100 0.071 0.000 0.802 195 P CB 0.754 32.517 31.700 0.104 0.000 1.035 196 K N 0.765 121.236 120.400 0.119 0.000 2.402 196 K HA 0.081 4.401 4.320 -0.000 0.000 0.285 196 K C 1.390 178.093 176.600 0.171 0.000 1.054 196 K CA -0.357 56.005 56.287 0.126 0.000 1.001 196 K CB 0.256 32.828 32.500 0.121 0.000 0.946 196 K HN 0.129 nan 8.250 nan 0.000 0.473 197 V N 2.636 122.590 119.914 0.067 0.000 2.380 197 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 197 V C 1.666 177.731 176.094 -0.048 0.000 1.063 197 V CA 2.302 64.604 62.300 0.004 0.000 1.055 197 V CB -0.386 31.409 31.823 -0.046 0.000 0.657 197 V HN 1.028 nan 8.190 nan 0.000 0.455 198 G N -1.431 107.356 108.800 -0.023 0.000 3.707 198 G HA2 0.085 4.045 3.960 -0.000 0.000 0.286 198 G HA3 0.085 4.045 3.960 -0.000 0.000 0.286 198 G C 0.873 175.755 174.900 -0.030 0.000 1.112 198 G CA 0.230 45.292 45.100 -0.064 0.000 0.861 198 G HN 0.651 nan 8.290 nan 0.000 0.534 199 Y N -0.720 119.573 120.300 -0.013 0.000 2.256 199 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 199 Y C 2.224 178.123 175.900 -0.002 0.000 1.155 199 Y CA 1.313 59.409 58.100 -0.008 0.000 1.203 199 Y CB -0.312 38.147 38.460 -0.001 0.000 0.980 199 Y HN 0.206 nan 8.280 nan 0.000 0.530 200 M N 2.257 121.608 119.600 -0.415 0.000 2.159 200 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 200 M C 2.192 178.451 176.300 -0.068 0.000 1.063 200 M CA 2.131 57.284 55.300 -0.245 0.000 1.110 200 M CB -0.538 31.833 32.600 -0.381 0.000 1.374 200 M HN 0.502 nan 8.290 nan 0.000 0.411 201 K N -0.906 119.450 120.400 -0.073 0.000 2.283 201 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 201 K C 1.405 178.004 176.600 -0.001 0.000 1.048 201 K CA 1.311 57.577 56.287 -0.036 0.000 0.948 201 K CB -0.373 32.101 32.500 -0.043 0.000 0.742 201 K HN 0.335 nan 8.250 nan 0.000 0.458 202 K N 0.578 120.993 120.400 0.026 0.000 2.393 202 K HA 0.087 4.407 4.320 -0.000 0.000 0.193 202 K C 0.135 176.768 176.600 0.055 0.000 1.026 202 K CA 0.032 56.343 56.287 0.040 0.000 1.064 202 K CB 0.391 32.921 32.500 0.051 0.000 0.833 202 K HN 0.144 nan 8.250 nan 0.000 0.521 203 Q N 1.500 121.346 119.800 0.077 0.000 2.295 203 Q HA 0.073 4.413 4.340 -0.000 0.000 0.259 203 Q C -1.661 174.368 176.000 0.048 0.000 0.976 203 Q CA -1.426 54.426 55.803 0.083 0.000 0.923 203 Q CB 1.215 30.032 28.738 0.132 0.000 1.185 203 Q HN 0.076 nan 8.270 nan 0.000 0.410 204 P HA -0.081 nan 4.420 nan 0.000 0.225 204 P C 0.220 177.535 177.300 0.025 0.000 1.156 204 P CA 1.034 64.149 63.100 0.024 0.000 0.787 204 P CB 0.670 32.382 31.700 0.019 0.000 0.802 205 D N -0.688 119.732 120.400 0.035 0.000 2.489 205 D HA 0.138 4.778 4.640 -0.000 0.000 0.231 205 D C 0.914 177.237 176.300 0.039 0.000 1.114 205 D CA -0.143 53.877 54.000 0.033 0.000 0.842 205 D CB 0.373 41.193 40.800 0.033 0.000 1.133 205 D HN 0.174 nan 8.370 nan 0.000 0.506 206 I N -2.364 118.238 120.570 0.054 0.000 2.863 206 I HA 0.647 4.817 4.170 -0.000 0.000 0.311 206 I C -0.093 176.054 176.117 0.049 0.000 1.026 206 I CA -0.619 60.717 61.300 0.060 0.000 1.077 206 I CB 2.116 40.170 38.000 0.091 0.000 1.262 206 I HN -0.251 nan 8.210 nan 0.000 0.461 207 T N 0.907 115.485 114.554 0.040 0.000 2.838 207 T HA 0.342 4.692 4.350 -0.000 0.000 0.292 207 T C 0.569 175.280 174.700 0.018 0.000 1.113 207 T CA -0.605 61.505 62.100 0.017 0.000 1.008 207 T CB 1.679 70.551 68.868 0.007 0.000 1.259 207 T HN 0.822 nan 8.240 nan 0.000 0.520 208 N N 0.267 118.962 118.700 -0.008 0.000 2.149 208 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 208 N C 1.844 177.375 175.510 0.035 0.000 1.019 208 N CA 1.457 54.506 53.050 -0.001 0.000 0.857 208 N CB -0.008 38.465 38.487 -0.023 0.000 0.997 208 N HN 0.400 nan 8.380 nan 0.000 0.426 209 S N 0.816 116.533 115.700 0.028 0.000 2.382 209 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 209 S C 1.911 176.544 174.600 0.054 0.000 1.027 209 S CA 1.005 59.229 58.200 0.040 0.000 0.991 209 S CB -0.112 63.100 63.200 0.019 0.000 0.823 209 S HN 0.310 nan 8.310 nan 0.000 0.469 210 M N 0.739 120.367 119.600 0.048 0.000 2.175 210 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 210 M C 2.430 178.775 176.300 0.075 0.000 1.063 210 M CA 1.163 56.494 55.300 0.053 0.000 1.119 210 M CB -0.304 32.325 32.600 0.048 0.000 1.377 210 M HN 0.208 nan 8.290 nan 0.000 0.415 211 R N 0.744 121.295 120.500 0.086 0.000 2.075 211 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 211 R C 2.205 178.571 176.300 0.111 0.000 1.126 211 R CA 1.517 57.682 56.100 0.109 0.000 0.963 211 R CB -0.252 30.117 30.300 0.116 0.000 0.858 211 R HN 0.322 nan 8.270 nan 0.000 0.435 212 A N 1.422 124.307 122.820 0.107 0.000 1.883 212 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 212 A C 2.180 179.841 177.584 0.128 0.000 1.186 212 A CA 1.658 53.770 52.037 0.125 0.000 0.624 212 A CB -0.620 18.480 19.000 0.167 0.000 0.822 212 A HN 0.390 nan 8.150 nan 0.000 0.444 213 I N -0.913 119.729 120.570 0.120 0.000 2.264 213 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 213 I C 2.462 178.673 176.117 0.158 0.000 1.111 213 I CA 1.349 62.721 61.300 0.120 0.000 1.382 213 I CB -0.289 37.758 38.000 0.077 0.000 1.060 213 I HN 0.434 nan 8.210 nan 0.000 0.418 214 L N 0.424 121.738 121.223 0.152 0.000 2.027 214 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 214 L C 2.400 179.438 176.870 0.280 0.000 1.074 214 L CA 1.745 56.717 54.840 0.219 0.000 0.745 214 L CB -0.401 41.761 42.059 0.170 0.000 0.898 214 L HN -0.053 nan 8.230 nan 0.000 0.433 215 V N -0.042 119.978 119.914 0.176 0.000 2.343 215 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 215 V C 2.304 178.464 176.094 0.110 0.000 1.051 215 V CA 2.011 64.382 62.300 0.119 0.000 1.036 215 V CB -0.902 30.957 31.823 0.059 0.000 0.654 215 V HN 0.589 nan 8.190 nan 0.000 0.451 216 D N -1.199 119.276 120.400 0.126 0.000 2.149 216 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 216 D C 1.871 178.269 176.300 0.163 0.000 0.990 216 D CA 1.532 55.600 54.000 0.113 0.000 0.839 216 D CB -0.199 40.674 40.800 0.121 0.000 0.948 216 D HN 0.588 nan 8.370 nan 0.000 0.460 217 W N 0.639 121.962 121.300 0.038 0.000 2.418 217 W HA 0.014 4.674 4.660 -0.000 0.000 0.292 217 W C 1.573 178.120 176.519 0.047 0.000 1.213 217 W CA 0.855 58.225 57.345 0.042 0.000 1.283 217 W CB -0.293 29.197 29.460 0.050 0.000 1.119 217 W HN 0.005 nan 8.180 nan 0.000 0.542 218 L N -0.124 121.078 121.223 -0.034 0.000 2.083 218 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 218 L C 2.265 179.020 176.870 -0.193 0.000 1.083 218 L CA 1.076 55.777 54.840 -0.232 0.000 0.752 218 L CB -1.126 40.913 42.059 -0.032 0.000 0.899 218 L HN -0.151 nan 8.230 nan 0.000 0.433 219 V N -0.178 119.683 119.914 -0.088 0.000 2.343 219 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 219 V C 2.376 178.418 176.094 -0.087 0.000 1.051 219 V CA 1.783 64.052 62.300 -0.051 0.000 1.036 219 V CB -0.439 31.386 31.823 0.004 0.000 0.654 219 V HN 0.455 nan 8.190 nan 0.000 0.451 220 E N -0.104 120.023 120.200 -0.123 0.000 2.031 220 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 220 E C 2.281 178.725 176.600 -0.261 0.000 0.994 220 E CA 1.691 58.004 56.400 -0.145 0.000 0.800 220 E CB -0.266 29.373 29.700 -0.101 0.000 0.752 220 E HN 0.440 nan 8.360 nan 0.000 0.447 221 V N 0.896 120.539 119.914 -0.452 0.000 2.324 221 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 221 V C 2.348 178.272 176.094 -0.284 0.000 1.060 221 V CA 2.054 64.056 62.300 -0.497 0.000 1.042 221 V CB -1.085 30.336 31.823 -0.669 0.000 0.650 221 V HN 0.443 nan 8.190 nan 0.000 0.450 222 G N -0.716 107.985 108.800 -0.166 0.000 2.422 222 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 222 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 222 G C 1.500 176.377 174.900 -0.039 0.000 1.146 222 G CA 0.638 45.711 45.100 -0.045 0.000 0.769 222 G HN 0.482 nan 8.290 nan 0.000 0.547 223 E N 0.341 120.497 120.200 -0.075 0.000 2.107 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 223 E C 2.345 178.887 176.600 -0.097 0.000 0.982 223 E CA 1.004 57.370 56.400 -0.057 0.000 0.809 223 E CB -0.174 29.499 29.700 -0.046 0.000 0.756 223 E HN 0.519 nan 8.360 nan 0.000 0.459 224 E N 0.067 120.145 120.200 -0.203 0.000 2.110 224 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 224 E C 1.089 177.534 176.600 -0.259 0.000 0.988 224 E CA 1.208 57.420 56.400 -0.313 0.000 0.804 224 E CB -0.235 29.128 29.700 -0.562 0.000 0.745 224 E HN 0.413 nan 8.360 nan 0.000 0.458 225 Y N 0.059 120.306 120.300 -0.088 0.000 2.485 225 Y HA 0.205 4.755 4.550 -0.000 0.000 0.260 225 Y C -0.049 175.822 175.900 -0.047 0.000 1.173 225 Y CA -0.590 57.456 58.100 -0.089 0.000 1.252 225 Y CB 0.669 39.041 38.460 -0.147 0.000 1.123 225 Y HN -0.212 nan 8.280 nan 0.000 0.524 226 K N 0.658 121.109 120.400 0.086 0.000 3.148 226 K HA -0.203 4.117 4.320 -0.000 0.000 0.267 226 K C -0.663 175.981 176.600 0.073 0.000 0.996 226 K CA 0.587 56.908 56.287 0.056 0.000 0.737 226 K CB -2.226 30.300 32.500 0.044 0.000 1.308 226 K HN 0.481 nan 8.250 nan 0.000 0.470 227 L N 0.796 122.071 121.223 0.087 0.000 2.439 227 L HA 0.155 4.495 4.340 -0.000 0.000 0.261 227 L C 1.428 178.352 176.870 0.089 0.000 1.153 227 L CA -0.694 54.203 54.840 0.096 0.000 0.808 227 L CB 0.409 42.539 42.059 0.118 0.000 1.126 227 L HN 0.073 nan 8.230 nan 0.000 0.460 228 Q N 1.028 120.883 119.800 0.093 0.000 2.454 228 Q HA 0.045 4.385 4.340 -0.000 0.000 0.247 228 Q C 0.564 176.641 176.000 0.129 0.000 1.028 228 Q CA -0.108 55.756 55.803 0.102 0.000 0.910 228 Q CB 0.458 29.249 28.738 0.088 0.000 1.276 228 Q HN 0.469 nan 8.270 nan 0.000 0.489 229 N N 1.321 120.119 118.700 0.163 0.000 2.188 229 N HA -0.175 4.565 4.740 -0.000 0.000 0.184 229 N C 1.427 177.090 175.510 0.255 0.000 1.018 229 N CA 0.942 54.125 53.050 0.222 0.000 0.858 229 N CB 0.040 38.689 38.487 0.270 0.000 0.989 229 N HN 0.549 nan 8.380 nan 0.000 0.426 230 E N 0.695 120.992 120.200 0.161 0.000 2.085 230 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 230 E C 1.521 178.199 176.600 0.129 0.000 0.994 230 E CA 1.555 58.028 56.400 0.121 0.000 0.801 230 E CB -0.470 29.279 29.700 0.081 0.000 0.743 230 E HN 0.242 nan 8.360 nan 0.000 0.453 231 T N 0.997 115.622 114.554 0.119 0.000 2.684 231 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 231 T C 1.712 176.435 174.700 0.039 0.000 1.036 231 T CA 1.366 63.522 62.100 0.093 0.000 1.148 231 T CB -0.474 68.463 68.868 0.115 0.000 0.863 231 T HN 0.195 nan 8.240 nan 0.000 0.436 232 L N 0.919 122.177 121.223 0.060 0.000 2.012 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 232 L C 2.383 179.208 176.870 -0.074 0.000 1.073 232 L CA 1.922 56.755 54.840 -0.010 0.000 0.748 232 L CB -0.845 41.206 42.059 -0.013 0.000 0.891 232 L HN 0.377 nan 8.230 nan 0.000 0.431 233 H N -0.612 118.426 119.070 -0.054 0.000 2.353 233 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 233 H C 2.337 177.563 175.328 -0.170 0.000 1.090 233 H CA 2.118 58.120 56.048 -0.077 0.000 1.327 233 H CB -0.110 29.625 29.762 -0.045 0.000 1.383 233 H HN 0.375 nan 8.280 nan 0.000 0.508 234 L N 0.185 121.334 121.223 -0.123 0.000 2.046 234 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 234 L C 2.994 179.326 176.870 -0.897 0.000 1.077 234 L CA 0.914 55.464 54.840 -0.483 0.000 0.747 234 L CB -0.478 41.321 42.059 -0.433 0.000 0.896 234 L HN 0.214 nan 8.230 nan 0.000 0.432 235 A N -0.323 122.174 122.820 -0.539 0.000 1.908 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 235 A C 2.328 179.781 177.584 -0.219 0.000 1.181 235 A CA 1.972 53.781 52.037 -0.379 0.000 0.627 235 A CB -0.902 18.020 19.000 -0.129 0.000 0.818 235 A HN 0.206 nan 8.150 nan 0.000 0.445 236 V N 1.444 121.265 119.914 -0.156 0.000 2.407 236 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 236 V C 2.560 178.637 176.094 -0.027 0.000 1.055 236 V CA 2.099 64.364 62.300 -0.059 0.000 1.049 236 V CB -0.999 30.784 31.823 -0.066 0.000 0.662 236 V HN 0.801 nan 8.190 nan 0.000 0.455 237 N N -0.145 118.500 118.700 -0.090 0.000 2.120 237 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 237 N C 1.940 177.522 175.510 0.120 0.000 1.024 237 N CA 1.816 54.864 53.050 -0.003 0.000 0.852 237 N CB -0.194 38.268 38.487 -0.043 0.000 1.003 237 N HN 0.480 nan 8.380 nan 0.000 0.424 238 Y N 1.514 121.803 120.300 -0.018 0.000 2.163 238 Y HA 0.006 4.556 4.550 -0.000 0.000 0.288 238 Y C 2.579 178.477 175.900 -0.004 0.000 1.136 238 Y CA 0.238 58.320 58.100 -0.031 0.000 1.147 238 Y CB -0.925 37.491 38.460 -0.072 0.000 0.987 238 Y HN 0.018 nan 8.280 nan 0.000 0.509 239 I N 0.034 120.691 120.570 0.145 0.000 2.163 239 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 239 I C 1.975 178.143 176.117 0.085 0.000 1.085 239 I CA 1.736 63.090 61.300 0.090 0.000 1.347 239 I CB -0.384 37.660 38.000 0.073 0.000 1.044 239 I HN 0.123 nan 8.210 nan 0.000 0.408 240 D N 0.575 121.025 120.400 0.083 0.000 2.144 240 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 240 D C 2.373 178.599 176.300 -0.124 0.000 0.978 240 D CA 1.108 55.129 54.000 0.035 0.000 0.833 240 D CB -0.141 40.767 40.800 0.181 0.000 0.961 240 D HN 0.310 nan 8.370 nan 0.000 0.470 241 R N -0.497 120.003 120.500 -0.000 0.000 2.073 241 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 241 R C 2.233 178.500 176.300 -0.054 0.000 1.120 241 R CA 0.560 56.647 56.100 -0.023 0.000 0.967 241 R CB -0.382 29.944 30.300 0.043 0.000 0.862 241 R HN 0.142 nan 8.270 nan 0.000 0.436 242 F N 1.358 121.226 119.950 -0.138 0.000 2.134 242 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 242 F C 1.745 177.420 175.800 -0.208 0.000 1.097 242 F CA 1.405 59.321 58.000 -0.140 0.000 1.264 242 F CB -0.047 38.895 39.000 -0.096 0.000 1.001 242 F HN -0.092 nan 8.300 nan 0.000 0.479 243 L N -0.706 120.465 121.223 -0.088 0.000 2.362 243 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 243 L C 2.268 178.760 176.870 -0.630 0.000 1.134 243 L CA 0.844 55.483 54.840 -0.336 0.000 0.807 243 L CB -0.736 41.073 42.059 -0.418 0.000 0.927 243 L HN 0.074 nan 8.230 nan 0.000 0.447 244 S N -0.533 114.783 115.700 -0.641 0.000 2.447 244 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 244 S C 1.685 176.164 174.600 -0.202 0.000 1.006 244 S CA 1.348 59.316 58.200 -0.387 0.000 0.957 244 S CB 0.006 63.078 63.200 -0.214 0.000 0.773 244 S HN 0.622 nan 8.310 nan 0.000 0.507 245 S N -0.718 114.826 115.700 -0.260 0.000 2.847 245 S HA 0.444 4.914 4.470 -0.000 0.000 0.254 245 S C -0.004 174.423 174.600 -0.289 0.000 1.039 245 S CA -0.554 57.511 58.200 -0.225 0.000 1.113 245 S CB 0.304 63.380 63.200 -0.206 0.000 1.092 245 S HN 0.100 nan 8.310 nan 0.000 0.620 246 M N 2.014 121.404 119.600 -0.351 0.000 2.213 246 M HA 0.460 4.940 4.480 -0.000 0.000 0.286 246 M C -0.943 175.267 176.300 -0.150 0.000 1.008 246 M CA -0.259 54.834 55.300 -0.346 0.000 0.937 246 M CB 1.621 33.762 32.600 -0.764 0.000 1.600 246 M HN -0.030 nan 8.290 nan 0.000 0.450 247 S N 2.210 117.865 115.700 -0.075 0.000 2.510 247 S HA 0.548 5.018 4.470 -0.000 0.000 0.279 247 S C 0.013 174.633 174.600 0.033 0.000 1.284 247 S CA -0.466 57.731 58.200 -0.005 0.000 1.059 247 S CB 0.497 63.696 63.200 -0.002 0.000 0.901 247 S HN 0.467 nan 8.310 nan 0.000 0.491 248 V N 4.912 124.869 119.914 0.071 0.000 2.735 248 V HA 0.446 4.566 4.120 -0.000 0.000 0.310 248 V C -0.191 175.946 176.094 0.073 0.000 1.061 248 V CA -0.840 61.516 62.300 0.093 0.000 0.913 248 V CB 1.762 33.672 31.823 0.145 0.000 1.005 248 V HN 0.716 nan 8.190 nan 0.000 0.428 249 L N 3.514 124.773 121.223 0.061 0.000 2.379 249 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 249 L C 1.744 178.647 176.870 0.054 0.000 1.084 249 L CA -0.620 54.251 54.840 0.051 0.000 0.802 249 L CB 0.880 42.964 42.059 0.041 0.000 1.175 249 L HN 0.646 nan 8.230 nan 0.000 0.448 250 R N 1.921 122.448 120.500 0.045 0.000 2.191 250 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 250 R C 1.873 178.201 176.300 0.047 0.000 1.127 250 R CA 2.039 58.163 56.100 0.039 0.000 0.943 250 R CB -0.791 29.524 30.300 0.024 0.000 0.891 250 R HN 0.979 nan 8.270 nan 0.000 0.439 251 G N 0.433 109.265 108.800 0.053 0.000 2.509 251 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 251 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 251 G C 1.194 176.195 174.900 0.168 0.000 1.124 251 G CA 0.460 45.609 45.100 0.081 0.000 0.776 251 G HN 0.156 nan 8.290 nan 0.000 0.547 252 K N -0.412 120.056 120.400 0.113 0.000 2.355 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.198 252 K C 1.935 178.544 176.600 0.015 0.000 1.039 252 K CA -0.397 55.928 56.287 0.064 0.000 1.075 252 K CB 0.050 32.565 32.500 0.025 0.000 0.870 252 K HN 0.278 nan 8.250 nan 0.000 0.540 253 L N 2.166 123.422 121.223 0.055 0.000 2.043 253 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 253 L C 2.296 179.185 176.870 0.031 0.000 1.075 253 L CA 1.957 56.825 54.840 0.046 0.000 0.752 253 L CB -0.387 41.709 42.059 0.062 0.000 0.891 253 L HN 0.231 nan 8.230 nan 0.000 0.432 254 Q N -1.390 118.449 119.800 0.065 0.000 2.167 254 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 254 Q C 2.193 178.222 176.000 0.047 0.000 0.970 254 Q CA 1.433 57.279 55.803 0.072 0.000 0.855 254 Q CB -0.118 28.653 28.738 0.055 0.000 0.911 254 Q HN 0.514 nan 8.270 nan 0.000 0.438 255 L N -0.121 120.960 121.223 -0.238 0.000 2.093 255 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 255 L C 2.043 178.731 176.870 -0.303 0.000 1.085 255 L CA 1.352 55.817 54.840 -0.625 0.000 0.755 255 L CB -0.496 40.931 42.059 -1.053 0.000 0.904 255 L HN 0.026 nan 8.230 nan 0.000 0.435 256 V N -0.057 119.710 119.914 -0.246 0.000 2.295 256 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 256 V C 2.609 178.596 176.094 -0.178 0.000 1.049 256 V CA 1.776 63.887 62.300 -0.315 0.000 1.024 256 V CB -1.585 30.044 31.823 -0.324 0.000 0.648 256 V HN 0.609 nan 8.190 nan 0.000 0.447 257 G N -0.562 108.224 108.800 -0.023 0.000 2.418 257 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 257 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 257 G C 1.698 176.694 174.900 0.159 0.000 1.158 257 G CA 1.564 46.728 45.100 0.107 0.000 0.771 257 G HN 0.469 nan 8.290 nan 0.000 0.545 258 T N 1.552 116.227 114.554 0.201 0.000 2.777 258 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 258 T C 2.816 177.492 174.700 -0.039 0.000 1.040 258 T CA 1.458 63.696 62.100 0.230 0.000 1.141 258 T CB -0.333 68.724 68.868 0.314 0.000 0.868 258 T HN 0.364 nan 8.240 nan 0.000 0.444 259 A N 1.341 124.094 122.820 -0.111 0.000 1.930 259 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 259 A C 2.618 180.102 177.584 -0.168 0.000 1.175 259 A CA 1.707 53.631 52.037 -0.189 0.000 0.627 259 A CB -1.000 17.872 19.000 -0.213 0.000 0.815 259 A HN 0.495 nan 8.150 nan 0.000 0.443 260 A N -1.039 121.722 122.820 -0.098 0.000 1.902 260 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 260 A C 2.156 179.760 177.584 0.033 0.000 1.181 260 A CA 2.204 54.259 52.037 0.029 0.000 0.623 260 A CB -0.465 18.561 19.000 0.043 0.000 0.818 260 A HN 0.493 nan 8.150 nan 0.000 0.443 261 M N -0.840 118.738 119.600 -0.036 0.000 2.132 261 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 261 M C 1.881 178.053 176.300 -0.215 0.000 1.065 261 M CA 1.440 56.729 55.300 -0.019 0.000 1.122 261 M CB -0.625 32.063 32.600 0.147 0.000 1.365 261 M HN 0.375 nan 8.290 nan 0.000 0.411 262 L N -0.272 120.550 121.223 -0.668 0.000 2.012 262 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 262 L C 2.051 178.769 176.870 -0.253 0.000 1.073 262 L CA 1.909 56.220 54.840 -0.882 0.000 0.748 262 L CB -0.829 40.706 42.059 -0.873 0.000 0.891 262 L HN 0.396 nan 8.230 nan 0.000 0.431 263 L N -0.729 120.421 121.223 -0.121 0.000 2.046 263 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 263 L C 2.654 179.641 176.870 0.195 0.000 1.077 263 L CA 1.196 56.047 54.840 0.018 0.000 0.747 263 L CB -0.839 41.198 42.059 -0.037 0.000 0.896 263 L HN 0.397 nan 8.230 nan 0.000 0.432 264 A N -0.917 122.057 122.820 0.258 0.000 1.933 264 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 264 A C 2.490 180.216 177.584 0.237 0.000 1.175 264 A CA 2.006 54.200 52.037 0.263 0.000 0.628 264 A CB -0.505 18.518 19.000 0.039 0.000 0.814 264 A HN 0.374 nan 8.150 nan 0.000 0.444 265 S N -0.241 115.564 115.700 0.174 0.000 2.355 265 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 265 S C 1.946 176.646 174.600 0.166 0.000 1.031 265 S CA 1.565 59.879 58.200 0.189 0.000 0.993 265 S CB -0.227 63.133 63.200 0.268 0.000 0.859 265 S HN 0.632 nan 8.310 nan 0.000 0.453 266 K N 0.076 120.566 120.400 0.149 0.000 2.097 266 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 266 K C 1.838 178.525 176.600 0.144 0.000 1.049 266 K CA 1.276 57.639 56.287 0.127 0.000 0.933 266 K CB -0.246 32.316 32.500 0.104 0.000 0.717 266 K HN 0.358 nan 8.250 nan 0.000 0.442 267 F N 1.635 121.627 119.950 0.071 0.000 2.149 267 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 267 F C 2.263 178.097 175.800 0.056 0.000 1.095 267 F CA 1.435 59.480 58.000 0.074 0.000 1.276 267 F CB 0.203 39.277 39.000 0.123 0.000 1.023 267 F HN -0.099 nan 8.300 nan 0.000 0.480 268 E N 0.095 120.406 120.200 0.184 0.000 2.251 268 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 268 E C 0.428 177.030 176.600 0.004 0.000 0.964 268 E CA 0.170 56.612 56.400 0.070 0.000 0.868 268 E CB -0.093 29.744 29.700 0.227 0.000 0.828 268 E HN 0.204 nan 8.360 nan 0.000 0.481 269 E N 0.355 120.578 120.200 0.039 0.000 2.373 269 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 269 E C 1.287 177.846 176.600 -0.070 0.000 1.073 269 E CA -0.023 56.382 56.400 0.009 0.000 0.894 269 E CB 0.960 30.700 29.700 0.065 0.000 1.008 269 E HN 0.206 nan 8.360 nan 0.000 0.420 270 I N 0.478 120.961 120.570 -0.146 0.000 2.277 270 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 270 I C 0.373 176.225 176.117 -0.442 0.000 1.094 270 I CA 1.110 62.193 61.300 -0.361 0.000 1.393 270 I CB 0.127 37.822 38.000 -0.508 0.000 1.078 270 I HN 0.366 nan 8.210 nan 0.000 0.417 271 Y N 2.098 122.402 120.300 0.006 0.000 2.594 271 Y HA 0.331 4.880 4.550 -0.000 0.000 0.338 271 Y C -2.186 173.720 175.900 0.010 0.000 1.019 271 Y CA -2.422 55.680 58.100 0.003 0.000 1.306 271 Y CB 0.765 39.220 38.460 -0.008 0.000 1.094 271 Y HN -0.013 nan 8.280 nan 0.000 0.534 272 P HA 0.223 nan 4.420 nan 0.000 0.274 272 P C -2.669 174.693 177.300 0.103 0.000 1.231 272 P CA -1.375 61.811 63.100 0.143 0.000 0.790 272 P CB 0.930 32.726 31.700 0.160 0.000 0.951 273 P HA 0.146 nan 4.420 nan 0.000 0.270 273 P C -0.079 177.250 177.300 0.048 0.000 1.223 273 P CA 0.047 63.049 63.100 -0.163 0.000 0.785 273 P CB 0.430 31.728 31.700 -0.669 0.000 0.923 274 E N -0.093 120.093 120.200 -0.023 0.000 2.345 274 E HA 0.074 4.424 4.350 -0.000 0.000 0.259 274 E C 1.138 177.854 176.600 0.193 0.000 1.117 274 E CA -0.744 55.702 56.400 0.077 0.000 0.913 274 E CB 0.485 30.196 29.700 0.019 0.000 1.057 274 E HN 0.044 nan 8.360 nan 0.000 0.432 275 V N 1.685 121.720 119.914 0.202 0.000 2.278 275 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 275 V C 2.156 178.392 176.094 0.237 0.000 1.062 275 V CA 2.527 64.973 62.300 0.243 0.000 1.038 275 V CB -0.950 30.955 31.823 0.138 0.000 0.646 275 V HN 0.875 nan 8.190 nan 0.000 0.447 276 A N -0.439 122.470 122.820 0.147 0.000 1.903 276 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 276 A C 2.199 179.874 177.584 0.152 0.000 1.191 276 A CA 2.049 54.167 52.037 0.134 0.000 0.638 276 A CB -0.514 18.533 19.000 0.079 0.000 0.823 276 A HN 0.549 nan 8.150 nan 0.000 0.451 277 E N -0.804 119.426 120.200 0.050 0.000 2.110 277 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 277 E C 1.712 178.343 176.600 0.052 0.000 0.988 277 E CA 1.030 57.397 56.400 -0.055 0.000 0.804 277 E CB -0.473 28.947 29.700 -0.466 0.000 0.745 277 E HN 0.717 nan 8.360 nan 0.000 0.458 278 F N 0.306 120.348 119.950 0.153 0.000 2.186 278 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 278 F C 2.421 178.389 175.800 0.280 0.000 1.090 278 F CA 0.583 58.722 58.000 0.232 0.000 1.307 278 F CB -0.396 38.698 39.000 0.157 0.000 1.019 278 F HN -0.142 nan 8.300 nan 0.000 0.489 279 V N -1.200 118.952 119.914 0.396 0.000 2.515 279 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 279 V C 1.966 178.231 176.094 0.285 0.000 1.058 279 V CA 1.574 64.064 62.300 0.317 0.000 1.064 279 V CB -0.917 31.050 31.823 0.241 0.000 0.675 279 V HN 0.388 nan 8.190 nan 0.000 0.461 280 Y N 1.819 122.232 120.300 0.187 0.000 2.163 280 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 280 Y C 2.193 178.204 175.900 0.184 0.000 1.136 280 Y CA 1.975 60.168 58.100 0.155 0.000 1.147 280 Y CB -0.116 38.424 38.460 0.134 0.000 0.987 280 Y HN 0.392 nan 8.280 nan 0.000 0.509 281 I N -0.976 119.837 120.570 0.405 0.000 3.083 281 I HA -0.060 4.110 4.170 -0.000 0.000 0.273 281 I C 1.653 178.032 176.117 0.436 0.000 1.297 281 I CA 1.598 63.117 61.300 0.365 0.000 1.452 281 I CB -1.470 36.719 38.000 0.314 0.000 1.078 281 I HN 0.264 nan 8.210 nan 0.000 0.484 282 T N -3.580 111.167 114.554 0.322 0.000 3.122 282 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 282 T C 0.512 175.192 174.700 -0.034 0.000 1.067 282 T CA -0.102 62.111 62.100 0.189 0.000 0.966 282 T CB -0.611 68.409 68.868 0.254 0.000 1.002 282 T HN 0.359 nan 8.240 nan 0.000 0.542 283 D N 2.659 123.010 120.400 -0.083 0.000 2.708 283 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 283 D C -0.401 175.801 176.300 -0.162 0.000 1.146 283 D CA 1.182 55.067 54.000 -0.192 0.000 0.662 283 D CB -1.473 39.233 40.800 -0.156 0.000 1.059 283 D HN 0.587 nan 8.370 nan 0.000 0.428 284 D N -1.997 118.337 120.400 -0.110 0.000 2.751 284 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 284 D C 1.058 177.285 176.300 -0.122 0.000 1.149 284 D CA 1.405 55.366 54.000 -0.065 0.000 0.682 284 D CB -1.484 39.282 40.800 -0.056 0.000 1.068 284 D HN 0.379 nan 8.370 nan 0.000 0.429 285 T N -1.459 112.956 114.554 -0.231 0.000 2.985 285 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 285 T C 0.551 174.924 174.700 -0.545 0.000 1.076 285 T CA 0.964 62.783 62.100 -0.467 0.000 1.135 285 T CB 0.190 68.610 68.868 -0.747 0.000 0.890 285 T HN 0.243 nan 8.240 nan 0.000 0.480 286 Y N 0.189 120.495 120.300 0.011 0.000 2.633 286 Y HA 0.534 5.084 4.550 -0.000 0.000 0.339 286 Y C 0.467 176.391 175.900 0.040 0.000 1.045 286 Y CA -1.554 56.560 58.100 0.024 0.000 1.098 286 Y CB 0.823 39.302 38.460 0.033 0.000 1.296 286 Y HN -0.252 nan 8.280 nan 0.000 0.494 287 T N 0.633 115.321 114.554 0.223 0.000 2.918 287 T HA 0.173 4.523 4.350 -0.000 0.000 0.283 287 T C 1.156 175.936 174.700 0.134 0.000 1.001 287 T CA -0.876 61.307 62.100 0.139 0.000 1.041 287 T CB 1.246 70.174 68.868 0.100 0.000 1.028 287 T HN 0.686 nan 8.240 nan 0.000 0.511 288 K N 1.464 121.932 120.400 0.113 0.000 2.103 288 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 288 K C 2.086 178.733 176.600 0.079 0.000 1.048 288 K CA 1.525 57.875 56.287 0.105 0.000 0.930 288 K CB -0.022 32.534 32.500 0.093 0.000 0.716 288 K HN 0.477 nan 8.250 nan 0.000 0.444 289 K N 0.602 121.043 120.400 0.069 0.000 2.026 289 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 289 K C 2.192 178.816 176.600 0.039 0.000 1.048 289 K CA 1.716 58.034 56.287 0.051 0.000 0.929 289 K CB -0.008 32.520 32.500 0.046 0.000 0.713 289 K HN 0.256 nan 8.250 nan 0.000 0.439 290 Q N 0.031 119.859 119.800 0.047 0.000 2.096 290 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 290 Q C 2.105 178.087 176.000 -0.030 0.000 0.982 290 Q CA 1.740 57.551 55.803 0.013 0.000 0.850 290 Q CB 0.019 28.781 28.738 0.041 0.000 0.901 290 Q HN 0.170 nan 8.270 nan 0.000 0.422 291 V N 1.006 120.921 119.914 0.001 0.000 2.343 291 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 291 V C 2.150 178.227 176.094 -0.028 0.000 1.051 291 V CA 1.503 63.789 62.300 -0.024 0.000 1.036 291 V CB -0.479 31.373 31.823 0.048 0.000 0.654 291 V HN 0.367 nan 8.190 nan 0.000 0.451 292 L N -0.797 120.431 121.223 0.008 0.000 2.141 292 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 292 L C 2.729 179.615 176.870 0.028 0.000 1.094 292 L CA 1.194 56.044 54.840 0.016 0.000 0.763 292 L CB -0.464 41.618 42.059 0.038 0.000 0.908 292 L HN 0.228 nan 8.230 nan 0.000 0.437 293 R N -0.181 120.328 120.500 0.015 0.000 2.075 293 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 293 R C 2.141 178.434 176.300 -0.012 0.000 1.126 293 R CA 1.427 57.531 56.100 0.007 0.000 0.963 293 R CB -0.333 29.957 30.300 -0.017 0.000 0.858 293 R HN 0.120 nan 8.270 nan 0.000 0.435 294 M N 0.638 120.205 119.600 -0.056 0.000 2.229 294 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 294 M C 1.778 178.016 176.300 -0.104 0.000 1.063 294 M CA 1.659 56.897 55.300 -0.103 0.000 1.114 294 M CB -0.213 32.278 32.600 -0.183 0.000 1.387 294 M HN 0.228 nan 8.290 nan 0.000 0.420 295 E N -1.318 118.836 120.200 -0.078 0.000 2.051 295 E HA -0.299 4.051 4.350 -0.000 0.000 0.192 295 E C 2.053 178.621 176.600 -0.052 0.000 0.991 295 E CA 1.689 58.032 56.400 -0.095 0.000 0.799 295 E CB -0.389 29.265 29.700 -0.077 0.000 0.748 295 E HN 0.807 nan 8.360 nan 0.000 0.449 296 H N -0.461 118.552 119.070 -0.095 0.000 2.319 296 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 296 H C 2.288 177.569 175.328 -0.078 0.000 1.092 296 H CA 1.426 57.430 56.048 -0.073 0.000 1.302 296 H CB 0.029 29.778 29.762 -0.021 0.000 1.373 296 H HN 0.222 nan 8.280 nan 0.000 0.497 297 L N 0.417 121.716 121.223 0.126 0.000 2.046 297 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 297 L C 2.330 179.292 176.870 0.154 0.000 1.077 297 L CA 1.195 56.100 54.840 0.108 0.000 0.747 297 L CB -0.624 41.492 42.059 0.096 0.000 0.896 297 L HN 0.235 nan 8.230 nan 0.000 0.432 298 V N -0.456 119.484 119.914 0.043 0.000 2.343 298 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 298 V C 2.588 178.623 176.094 -0.099 0.000 1.051 298 V CA 1.964 64.269 62.300 0.007 0.000 1.036 298 V CB -0.580 31.093 31.823 -0.250 0.000 0.654 298 V HN 0.425 nan 8.190 nan 0.000 0.451 299 L N -0.303 120.766 121.223 -0.258 0.000 2.042 299 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 299 L C 2.643 179.265 176.870 -0.413 0.000 1.076 299 L CA 1.932 56.429 54.840 -0.572 0.000 0.749 299 L CB -0.596 40.909 42.059 -0.924 0.000 0.893 299 L HN 0.320 nan 8.230 nan 0.000 0.432 300 K N 0.092 120.411 120.400 -0.135 0.000 1.985 300 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 300 K C 2.026 178.619 176.600 -0.012 0.000 1.047 300 K CA 1.735 58.028 56.287 0.009 0.000 0.932 300 K CB -0.107 32.457 32.500 0.107 0.000 0.716 300 K HN 0.069 nan 8.250 nan 0.000 0.439 301 V N 1.769 121.682 119.914 -0.001 0.000 2.392 301 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 301 V C 2.099 178.163 176.094 -0.050 0.000 1.059 301 V CA 1.554 63.827 62.300 -0.044 0.000 1.051 301 V CB -0.279 31.488 31.823 -0.093 0.000 0.658 301 V HN 0.345 nan 8.190 nan 0.000 0.455 302 L N 0.522 121.709 121.223 -0.061 0.000 2.592 302 L HA 0.091 4.431 4.340 -0.000 0.000 0.227 302 L C 1.270 178.090 176.870 -0.083 0.000 1.127 302 L CA 0.761 55.545 54.840 -0.094 0.000 0.884 302 L CB -0.787 41.164 42.059 -0.179 0.000 1.065 302 L HN 0.680 nan 8.230 nan 0.000 0.457 303 T N -3.346 111.178 114.554 -0.050 0.000 3.720 303 T HA -0.327 4.023 4.350 -0.000 0.000 0.381 303 T C 0.395 175.195 174.700 0.167 0.000 0.763 303 T CA 0.610 62.755 62.100 0.074 0.000 1.957 303 T CB -2.720 66.190 68.868 0.070 0.000 1.767 303 T HN 0.355 nan 8.240 nan 0.000 0.743 304 F N -1.183 118.721 119.950 -0.077 0.000 3.059 304 F HA -0.181 4.346 4.527 -0.000 0.000 0.290 304 F C 0.753 176.493 175.800 -0.100 0.000 0.786 304 F CA 1.434 59.379 58.000 -0.091 0.000 1.060 304 F CB -1.378 37.591 39.000 -0.053 0.000 1.327 304 F HN 0.534 nan 8.300 nan 0.000 0.409 305 D N 1.853 122.247 120.400 -0.009 0.000 2.558 305 D HA 0.248 4.888 4.640 -0.000 0.000 0.221 305 D C 1.343 177.557 176.300 -0.142 0.000 1.143 305 D CA 0.004 53.986 54.000 -0.030 0.000 1.010 305 D CB 0.133 40.925 40.800 -0.013 0.000 1.068 305 D HN 0.349 nan 8.370 nan 0.000 0.511 306 L N 0.238 121.338 121.223 -0.204 0.000 2.416 306 L HA 0.126 4.466 4.340 -0.000 0.000 0.216 306 L C 1.554 178.137 176.870 -0.478 0.000 1.098 306 L CA 0.141 54.739 54.840 -0.403 0.000 0.840 306 L CB 0.069 41.828 42.059 -0.499 0.000 0.981 306 L HN 0.131 nan 8.230 nan 0.000 0.462 307 A N 1.485 124.107 122.820 -0.331 0.000 3.051 307 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 307 A C 0.747 178.288 177.584 -0.073 0.000 1.785 307 A CA -0.079 51.835 52.037 -0.206 0.000 1.420 307 A CB -0.854 18.254 19.000 0.179 0.000 1.063 307 A HN 0.235 nan 8.150 nan 0.000 0.630 308 A N 1.992 124.760 122.820 -0.086 0.000 2.340 308 A HA 0.654 4.974 4.320 -0.000 0.000 0.268 308 A C -2.625 174.944 177.584 -0.024 0.000 1.100 308 A CA -1.525 50.500 52.037 -0.019 0.000 0.803 308 A CB 0.085 19.111 19.000 0.044 0.000 1.043 308 A HN 0.425 nan 8.150 nan 0.000 0.488 309 P HA 0.329 nan 4.420 nan 0.000 0.280 309 P C -0.183 177.138 177.300 0.034 0.000 1.244 309 P CA 0.132 63.214 63.100 -0.030 0.000 0.784 309 P CB 1.222 32.938 31.700 0.027 0.000 0.913 310 T N -1.496 113.053 114.554 -0.008 0.000 2.930 310 T HA 0.283 4.633 4.350 -0.000 0.000 0.290 310 T C 1.038 175.760 174.700 0.037 0.000 1.052 310 T CA -0.724 61.389 62.100 0.022 0.000 1.017 310 T CB 0.667 69.505 68.868 -0.050 0.000 1.137 310 T HN -0.055 nan 8.240 nan 0.000 0.511 311 V N 1.637 121.570 119.914 0.032 0.000 2.324 311 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 311 V C 2.814 178.814 176.094 -0.157 0.000 1.060 311 V CA 2.468 64.777 62.300 0.015 0.000 1.042 311 V CB -1.285 30.564 31.823 0.044 0.000 0.650 311 V HN 0.973 nan 8.190 nan 0.000 0.450 312 N N -0.037 118.399 118.700 -0.440 0.000 2.061 312 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 312 N C 1.926 177.267 175.510 -0.282 0.000 1.030 312 N CA 1.941 54.737 53.050 -0.422 0.000 0.856 312 N CB -0.204 37.947 38.487 -0.561 0.000 1.023 312 N HN 0.583 nan 8.380 nan 0.000 0.424 313 Q N -1.412 118.227 119.800 -0.268 0.000 2.084 313 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 313 Q C 1.702 177.432 176.000 -0.450 0.000 0.978 313 Q CA 1.329 56.939 55.803 -0.322 0.000 0.844 313 Q CB -0.172 28.347 28.738 -0.364 0.000 0.898 313 Q HN 0.408 nan 8.270 nan 0.000 0.426 314 F N 0.350 120.089 119.950 -0.353 0.000 2.186 314 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 314 F C 1.940 177.152 175.800 -0.982 0.000 1.090 314 F CA 0.876 58.510 58.000 -0.611 0.000 1.307 314 F CB -0.173 38.530 39.000 -0.495 0.000 1.019 314 F HN 0.036 nan 8.300 nan 0.000 0.489 315 L N -0.897 120.015 121.223 -0.520 0.000 2.083 315 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 315 L C 2.351 178.625 176.870 -0.994 0.000 1.083 315 L CA 1.498 55.917 54.840 -0.702 0.000 0.752 315 L CB -0.920 40.826 42.059 -0.522 0.000 0.899 315 L HN 0.119 nan 8.230 nan 0.000 0.433 316 T N -1.135 113.083 114.554 -0.560 0.000 2.746 316 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 316 T C 1.894 176.520 174.700 -0.123 0.000 1.039 316 T CA 1.041 62.982 62.100 -0.265 0.000 1.142 316 T CB -0.069 68.735 68.868 -0.107 0.000 0.866 316 T HN 0.302 nan 8.240 nan 0.000 0.444 317 Q N 0.067 119.764 119.800 -0.171 0.000 2.119 317 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 317 Q C 2.066 178.193 176.000 0.212 0.000 0.972 317 Q CA 1.274 57.115 55.803 0.062 0.000 0.847 317 Q CB -0.442 28.279 28.738 -0.028 0.000 0.903 317 Q HN 0.618 nan 8.270 nan 0.000 0.433 318 Y N -0.682 119.557 120.300 -0.101 0.000 2.314 318 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 318 Y C 2.004 177.812 175.900 -0.153 0.000 1.129 318 Y CA -0.199 57.740 58.100 -0.268 0.000 1.201 318 Y CB -0.718 37.399 38.460 -0.571 0.000 0.999 318 Y HN 0.023 nan 8.280 nan 0.000 0.541 319 F N -0.141 119.837 119.950 0.047 0.000 2.408 319 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 319 F C 1.936 177.797 175.800 0.101 0.000 1.090 319 F CA 0.474 58.538 58.000 0.106 0.000 1.427 319 F CB -1.217 37.873 39.000 0.151 0.000 1.070 319 F HN 0.074 nan 8.300 nan 0.000 0.549 320 L N -1.296 120.092 121.223 0.276 0.000 2.313 320 L HA -0.112 4.228 4.340 -0.000 0.000 0.214 320 L C 1.606 178.450 176.870 -0.043 0.000 1.119 320 L CA 0.825 55.710 54.840 0.074 0.000 0.809 320 L CB -0.651 41.370 42.059 -0.064 0.000 0.933 320 L HN 0.208 nan 8.230 nan 0.000 0.449 321 H N 0.041 119.134 119.070 0.038 0.000 2.538 321 H HA 0.125 4.681 4.556 -0.000 0.000 0.286 321 H C 0.304 175.669 175.328 0.061 0.000 1.035 321 H CA -0.036 56.011 56.048 -0.002 0.000 1.169 321 H CB 0.458 30.172 29.762 -0.079 0.000 1.417 321 H HN 0.359 nan 8.280 nan 0.000 0.567 322 Q N 1.726 121.650 119.800 0.206 0.000 2.421 322 Q HA 0.068 4.408 4.340 -0.000 0.000 0.242 322 Q C 0.538 176.612 176.000 0.123 0.000 1.024 322 Q CA -0.389 55.568 55.803 0.256 0.000 0.891 322 Q CB 0.857 29.797 28.738 0.336 0.000 1.222 322 Q HN 0.431 nan 8.270 nan 0.000 0.483 323 Q N 2.758 122.614 119.800 0.093 0.000 1.858 323 Q HA -0.132 4.208 4.340 -0.000 0.000 0.240 323 Q C -1.261 174.759 176.000 0.034 0.000 1.014 323 Q CA 1.231 57.060 55.803 0.043 0.000 0.884 323 Q CB -0.905 27.855 28.738 0.037 0.000 0.957 323 Q HN 0.549 nan 8.270 nan 0.000 0.419 324 P HA 0.194 nan 4.420 nan 0.000 0.266 324 P C -1.676 175.634 177.300 0.017 0.000 1.586 324 P CA -0.055 63.054 63.100 0.015 0.000 1.088 324 P CB 0.894 32.597 31.700 0.005 0.000 1.584 325 A N 3.642 126.472 122.820 0.017 0.000 2.550 325 A HA -0.016 4.304 4.320 -0.000 0.000 0.263 325 A C 0.529 178.098 177.584 -0.025 0.000 1.065 325 A CA 0.386 52.427 52.037 0.006 0.000 0.786 325 A CB -0.642 18.360 19.000 0.003 0.000 0.985 325 A HN 0.472 nan 8.150 nan 0.000 0.518 326 N N 2.429 121.103 118.700 -0.044 0.000 2.417 326 N HA 0.162 4.902 4.740 -0.000 0.000 0.274 326 N C 0.688 176.145 175.510 -0.088 0.000 0.987 326 N CA -0.550 52.461 53.050 -0.064 0.000 0.912 326 N CB 1.329 39.782 38.487 -0.057 0.000 1.177 326 N HN 0.502 nan 8.380 nan 0.000 0.490 327 C N 3.052 122.303 119.300 -0.082 0.000 2.435 327 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 327 C C 2.323 177.336 174.990 0.038 0.000 1.321 327 C CA 0.544 59.548 59.018 -0.022 0.000 1.752 327 C CB -0.396 27.352 27.740 0.012 0.000 1.959 327 C HN 0.728 nan 8.230 nan 0.000 0.500 328 K N 0.399 120.758 120.400 -0.069 0.000 2.097 328 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 328 K C 1.919 178.556 176.600 0.062 0.000 1.050 328 K CA 1.000 57.306 56.287 0.032 0.000 0.938 328 K CB -0.217 32.252 32.500 -0.052 0.000 0.718 328 K HN 0.329 nan 8.250 nan 0.000 0.442 329 V N 1.742 121.651 119.914 -0.008 0.000 2.343 329 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 329 V C 1.967 178.072 176.094 0.018 0.000 1.051 329 V CA 1.752 64.041 62.300 -0.018 0.000 1.036 329 V CB -0.358 31.421 31.823 -0.074 0.000 0.654 329 V HN 0.327 nan 8.190 nan 0.000 0.451 330 E N -0.066 120.079 120.200 -0.092 0.000 2.077 330 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 330 E C 2.436 179.164 176.600 0.213 0.000 0.989 330 E CA 1.575 57.865 56.400 -0.182 0.000 0.800 330 E CB -0.178 29.260 29.700 -0.437 0.000 0.746 330 E HN 0.513 nan 8.360 nan 0.000 0.452 331 S N 0.872 116.726 115.700 0.257 0.000 2.368 331 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 331 S C 1.873 176.649 174.600 0.294 0.000 1.030 331 S CA 0.688 59.117 58.200 0.381 0.000 0.999 331 S CB -0.181 63.293 63.200 0.457 0.000 0.844 331 S HN 0.140 nan 8.310 nan 0.000 0.459 332 L N 1.859 123.203 121.223 0.203 0.000 2.093 332 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 332 L C 2.312 179.246 176.870 0.107 0.000 1.085 332 L CA 1.732 56.651 54.840 0.132 0.000 0.755 332 L CB -1.060 41.049 42.059 0.083 0.000 0.904 332 L HN 0.238 nan 8.230 nan 0.000 0.435 333 A N -0.936 121.997 122.820 0.188 0.000 1.902 333 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 333 A C 2.206 179.895 177.584 0.175 0.000 1.181 333 A CA 1.935 54.115 52.037 0.239 0.000 0.623 333 A CB -0.499 18.828 19.000 0.544 0.000 0.818 333 A HN 0.440 nan 8.150 nan 0.000 0.443 334 M N -1.568 118.177 119.600 0.242 0.000 2.080 334 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 334 M C 2.126 178.352 176.300 -0.124 0.000 1.068 334 M CA 1.400 56.800 55.300 0.168 0.000 1.109 334 M CB -1.436 31.358 32.600 0.324 0.000 1.342 334 M HN 0.561 nan 8.290 nan 0.000 0.405 335 F N 1.379 120.984 119.950 -0.576 0.000 2.069 335 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 335 F C 2.089 177.554 175.800 -0.557 0.000 1.113 335 F CA 1.610 58.967 58.000 -1.071 0.000 1.214 335 F CB -0.649 37.784 39.000 -0.945 0.000 0.978 335 F HN 0.026 nan 8.300 nan 0.000 0.474 336 L N -0.111 120.781 121.223 -0.551 0.000 2.046 336 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 336 L C 2.813 179.422 176.870 -0.436 0.000 1.077 336 L CA 1.399 55.892 54.840 -0.578 0.000 0.747 336 L CB -1.710 40.130 42.059 -0.364 0.000 0.896 336 L HN 0.363 nan 8.230 nan 0.000 0.432 337 G N -0.612 108.039 108.800 -0.248 0.000 2.422 337 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 337 G C 1.491 176.308 174.900 -0.139 0.000 1.146 337 G CA 0.690 45.708 45.100 -0.137 0.000 0.769 337 G HN 0.404 nan 8.290 nan 0.000 0.547 338 E N -0.238 119.845 120.200 -0.195 0.000 2.150 338 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 338 E C 2.483 178.880 176.600 -0.338 0.000 0.985 338 E CA 0.190 56.456 56.400 -0.223 0.000 0.814 338 E CB -0.133 29.474 29.700 -0.156 0.000 0.752 338 E HN 0.438 nan 8.360 nan 0.000 0.466 339 L N 0.623 121.552 121.223 -0.491 0.000 2.141 339 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 339 L C 2.611 179.249 176.870 -0.387 0.000 1.094 339 L CA 1.220 55.777 54.840 -0.472 0.000 0.763 339 L CB -0.446 41.245 42.059 -0.613 0.000 0.908 339 L HN 0.230 nan 8.230 nan 0.000 0.437 340 S N -0.003 115.392 115.700 -0.508 0.000 2.442 340 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 340 S C 1.869 176.325 174.600 -0.239 0.000 1.007 340 S CA 0.726 58.502 58.200 -0.706 0.000 0.965 340 S CB -0.553 62.082 63.200 -0.942 0.000 0.773 340 S HN 0.413 nan 8.310 nan 0.000 0.504 341 L N 0.555 121.659 121.223 -0.199 0.000 2.201 341 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 341 L C 2.393 179.240 176.870 -0.038 0.000 1.105 341 L CA 0.675 55.446 54.840 -0.116 0.000 0.775 341 L CB -0.592 41.336 42.059 -0.219 0.000 0.913 341 L HN 0.318 nan 8.230 nan 0.000 0.440 342 I N -0.502 120.035 120.570 -0.056 0.000 2.353 342 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 342 I C 0.379 176.550 176.117 0.091 0.000 1.119 342 I CA 1.224 62.520 61.300 -0.007 0.000 1.417 342 I CB -0.592 37.337 38.000 -0.118 0.000 1.078 342 I HN 0.214 nan 8.210 nan 0.000 0.421 343 D N 1.373 121.870 120.400 0.163 0.000 2.454 343 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 343 D C 1.175 177.580 176.300 0.175 0.000 1.081 343 D CA -0.015 54.104 54.000 0.199 0.000 0.864 343 D CB 1.934 42.889 40.800 0.258 0.000 1.040 343 D HN -0.007 nan 8.370 nan 0.000 0.517 344 A N 2.479 125.353 122.820 0.090 0.000 1.948 344 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 344 A C 1.035 178.606 177.584 -0.023 0.000 1.177 344 A CA 1.300 53.358 52.037 0.034 0.000 0.636 344 A CB -0.002 18.969 19.000 -0.049 0.000 0.815 344 A HN 0.418 nan 8.150 nan 0.000 0.449 345 D N -1.470 118.901 120.400 -0.048 0.000 2.303 345 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 345 D C -2.083 174.120 176.300 -0.161 0.000 1.068 345 D CA -2.048 51.883 54.000 -0.115 0.000 0.830 345 D CB 1.721 42.460 40.800 -0.102 0.000 1.109 345 D HN 0.094 nan 8.370 nan 0.000 0.496 346 P HA 0.049 nan 4.420 nan 0.000 0.275 346 P C 0.535 177.622 177.300 -0.355 0.000 1.310 346 P CA -0.022 62.865 63.100 -0.355 0.000 0.904 346 P CB 0.154 31.652 31.700 -0.337 0.000 1.381 347 Y N -0.070 120.286 120.300 0.094 0.000 2.403 347 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 347 Y C 2.162 178.112 175.900 0.083 0.000 1.143 347 Y CA 0.557 58.760 58.100 0.172 0.000 1.257 347 Y CB -1.191 37.343 38.460 0.123 0.000 0.984 347 Y HN -0.100 nan 8.280 nan 0.000 0.550 348 L N 0.851 122.127 121.223 0.088 0.000 2.265 348 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 348 L C 2.079 178.933 176.870 -0.025 0.000 1.117 348 L CA 1.619 56.490 54.840 0.051 0.000 0.782 348 L CB -0.671 41.391 42.059 0.006 0.000 0.914 348 L HN 0.309 nan 8.230 nan 0.000 0.441 349 K N -2.750 117.546 120.400 -0.173 0.000 2.417 349 K HA 0.004 4.324 4.320 -0.000 0.000 0.196 349 K C -0.578 175.816 176.600 -0.345 0.000 1.023 349 K CA -0.052 56.062 56.287 -0.289 0.000 1.122 349 K CB 0.031 32.283 32.500 -0.413 0.000 0.850 349 K HN 0.037 nan 8.250 nan 0.000 0.521 350 Y N 1.163 121.467 120.300 0.008 0.000 2.446 350 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 350 Y C 0.166 176.064 175.900 -0.004 0.000 1.055 350 Y CA -1.394 56.702 58.100 -0.006 0.000 1.101 350 Y CB 1.356 39.834 38.460 0.029 0.000 1.221 350 Y HN -0.163 nan 8.280 nan 0.000 0.460 351 L N 4.640 125.942 121.223 0.132 0.000 2.417 351 L HA 0.215 4.555 4.340 -0.000 0.000 0.268 351 L C -1.499 175.376 176.870 0.010 0.000 1.158 351 L CA -1.578 53.289 54.840 0.045 0.000 0.819 351 L CB 0.778 42.834 42.059 -0.006 0.000 1.112 351 L HN 0.457 nan 8.230 nan 0.000 0.458 352 P HA -0.228 nan 4.420 nan 0.000 0.216 352 P C 1.659 178.866 177.300 -0.155 0.000 1.157 352 P CA 1.703 64.816 63.100 0.021 0.000 0.880 352 P CB 0.128 31.928 31.700 0.167 0.000 0.791 353 S N -1.435 113.908 115.700 -0.596 0.000 2.400 353 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 353 S C 1.946 176.510 174.600 -0.060 0.000 1.025 353 S CA 1.647 59.366 58.200 -0.802 0.000 0.993 353 S CB -1.662 60.887 63.200 -1.085 0.000 0.808 353 S HN -0.033 nan 8.310 nan 0.000 0.478 354 V N 1.859 121.692 119.914 -0.136 0.000 2.346 354 V HA 0.005 4.125 4.120 -0.000 0.000 0.244 354 V C 2.475 178.445 176.094 -0.207 0.000 1.037 354 V CA 1.489 63.623 62.300 -0.277 0.000 1.029 354 V CB -0.653 30.975 31.823 -0.326 0.000 0.663 354 V HN 0.480 nan 8.190 nan 0.000 0.454 355 I N 0.737 121.235 120.570 -0.121 0.000 2.208 355 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 355 I C 2.696 178.790 176.117 -0.039 0.000 1.097 355 I CA 1.608 62.843 61.300 -0.109 0.000 1.363 355 I CB -0.609 37.365 38.000 -0.043 0.000 1.051 355 I HN 0.305 nan 8.210 nan 0.000 0.413 356 A N 1.012 123.866 122.820 0.056 0.000 1.902 356 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 356 A C 2.444 180.255 177.584 0.379 0.000 1.181 356 A CA 1.931 54.092 52.037 0.207 0.000 0.623 356 A CB -1.426 17.694 19.000 0.200 0.000 0.818 356 A HN 0.469 nan 8.150 nan 0.000 0.443 357 G N -0.440 108.516 108.800 0.259 0.000 2.459 357 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 357 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 357 G C 1.787 176.539 174.900 -0.247 0.000 1.183 357 G CA 1.673 46.679 45.100 -0.157 0.000 0.776 357 G HN 0.821 nan 8.290 nan 0.000 0.552 358 A N 1.195 123.887 122.820 -0.213 0.000 1.877 358 A HA 0.254 4.574 4.320 -0.000 0.000 0.216 358 A C 2.861 180.456 177.584 0.019 0.000 1.186 358 A CA 2.431 54.379 52.037 -0.149 0.000 0.620 358 A CB -0.954 17.927 19.000 -0.198 0.000 0.822 358 A HN 0.890 nan 8.150 nan 0.000 0.443 359 A N -1.208 121.639 122.820 0.044 0.000 1.908 359 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 359 A C 2.063 179.779 177.584 0.221 0.000 1.181 359 A CA 1.808 53.891 52.037 0.077 0.000 0.627 359 A CB -0.757 18.278 19.000 0.058 0.000 0.818 359 A HN 0.664 nan 8.150 nan 0.000 0.445 360 F N 0.072 120.167 119.950 0.242 0.000 2.102 360 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 360 F C 2.235 178.246 175.800 0.352 0.000 1.105 360 F CA 2.249 60.485 58.000 0.393 0.000 1.239 360 F CB -0.731 38.629 39.000 0.600 0.000 0.991 360 F HN 0.517 nan 8.300 nan 0.000 0.474 361 H N -0.354 118.846 119.070 0.216 0.000 2.293 361 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 361 H C 2.129 177.476 175.328 0.032 0.000 1.082 361 H CA 2.349 58.459 56.048 0.104 0.000 1.308 361 H CB -0.682 29.111 29.762 0.051 0.000 1.375 361 H HN 0.281 nan 8.280 nan 0.000 0.495 362 L N 0.471 121.682 121.223 -0.019 0.000 2.042 362 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 362 L C 2.448 179.302 176.870 -0.027 0.000 1.076 362 L CA 2.064 56.883 54.840 -0.036 0.000 0.749 362 L CB -1.330 40.749 42.059 0.035 0.000 0.893 362 L HN 0.464 nan 8.230 nan 0.000 0.432 363 A N -0.896 121.897 122.820 -0.045 0.000 1.855 363 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 363 A C 2.230 179.760 177.584 -0.090 0.000 1.191 363 A CA 1.727 53.741 52.037 -0.038 0.000 0.613 363 A CB -1.075 17.930 19.000 0.008 0.000 0.829 363 A HN 0.443 nan 8.150 nan 0.000 0.442 364 L N -1.605 119.490 121.223 -0.214 0.000 2.043 364 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 364 L C 2.305 179.096 176.870 -0.131 0.000 1.075 364 L CA 2.399 57.094 54.840 -0.241 0.000 0.752 364 L CB -0.898 40.914 42.059 -0.412 0.000 0.891 364 L HN 0.524 nan 8.230 nan 0.000 0.432 365 Y N -0.155 119.956 120.300 -0.315 0.000 2.200 365 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 365 Y C 2.464 178.284 175.900 -0.134 0.000 1.137 365 Y CA 2.199 60.138 58.100 -0.270 0.000 1.163 365 Y CB -0.661 37.532 38.460 -0.444 0.000 0.988 365 Y HN 0.204 nan 8.280 nan 0.000 0.518 366 T N -0.800 113.715 114.554 -0.065 0.000 2.821 366 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 366 T C 2.001 176.652 174.700 -0.082 0.000 1.046 366 T CA 1.620 63.686 62.100 -0.056 0.000 1.139 366 T CB -0.501 68.448 68.868 0.135 0.000 0.871 366 T HN 0.171 nan 8.240 nan 0.000 0.454 367 V N 1.435 121.310 119.914 -0.066 0.000 2.500 367 V HA -0.003 4.117 4.120 -0.000 0.000 0.243 367 V C 2.585 178.628 176.094 -0.086 0.000 1.039 367 V CA 1.831 64.095 62.300 -0.060 0.000 1.053 367 V CB -0.269 31.530 31.823 -0.040 0.000 0.695 367 V HN 0.677 nan 8.190 nan 0.000 0.463 368 T N -3.729 110.763 114.554 -0.103 0.000 3.043 368 T HA 0.358 4.708 4.350 -0.000 0.000 0.272 368 T C 1.488 176.122 174.700 -0.110 0.000 0.990 368 T CA 0.921 62.967 62.100 -0.091 0.000 0.897 368 T CB 0.871 69.702 68.868 -0.062 0.000 1.111 368 T HN 0.836 nan 8.240 nan 0.000 0.529 369 G N 1.503 110.185 108.800 -0.197 0.000 2.189 369 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 369 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 369 G C 0.033 174.921 174.900 -0.020 0.000 0.975 369 G CA 0.642 45.590 45.100 -0.254 0.000 0.644 369 G HN 0.712 nan 8.290 nan 0.000 0.537 370 Q N -0.059 119.752 119.800 0.018 0.000 2.407 370 Q HA 0.672 5.012 4.340 -0.000 0.000 0.214 370 Q C 0.137 176.238 176.000 0.168 0.000 1.043 370 Q CA 0.215 56.072 55.803 0.089 0.000 0.983 370 Q CB 0.984 29.749 28.738 0.045 0.000 1.211 370 Q HN 0.300 nan 8.270 nan 0.000 0.564 371 S N -0.910 114.915 115.700 0.208 0.000 2.704 371 S HA 0.258 4.728 4.470 -0.000 0.000 0.296 371 S C -1.397 173.462 174.600 0.432 0.000 1.138 371 S CA -0.842 57.571 58.200 0.353 0.000 0.875 371 S CB 0.785 64.228 63.200 0.405 0.000 1.151 371 S HN 0.639 nan 8.310 nan 0.000 0.500 372 W N 5.609 127.171 121.300 0.437 0.000 2.639 372 W HA -0.019 4.641 4.660 -0.000 0.000 0.361 372 W C -2.417 174.204 176.519 0.169 0.000 1.204 372 W CA -0.628 56.877 57.345 0.268 0.000 1.221 372 W CB -0.026 29.487 29.460 0.089 0.000 1.261 372 W HN 0.332 nan 8.180 nan 0.000 0.586 373 P HA -0.134 nan 4.420 nan 0.000 0.267 373 P C 0.356 177.498 177.300 -0.264 0.000 1.200 373 P CA 0.503 63.529 63.100 -0.122 0.000 0.772 373 P CB 0.976 32.645 31.700 -0.052 0.000 0.855 374 E N 2.430 122.563 120.200 -0.113 0.000 2.118 374 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 374 E C 1.907 178.425 176.600 -0.137 0.000 0.992 374 E CA 2.166 58.509 56.400 -0.096 0.000 0.804 374 E CB -0.692 28.990 29.700 -0.030 0.000 0.741 374 E HN 0.508 nan 8.360 nan 0.000 0.458 375 S N -0.151 115.479 115.700 -0.117 0.000 2.368 375 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 375 S C 2.090 176.541 174.600 -0.248 0.000 1.030 375 S CA 1.205 59.362 58.200 -0.072 0.000 0.999 375 S CB -0.563 62.691 63.200 0.089 0.000 0.844 375 S HN 0.329 nan 8.310 nan 0.000 0.459 376 L N 0.509 121.435 121.223 -0.495 0.000 2.217 376 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 376 L C 2.443 178.955 176.870 -0.597 0.000 1.107 376 L CA 0.678 55.029 54.840 -0.815 0.000 0.783 376 L CB -0.447 40.753 42.059 -1.431 0.000 0.919 376 L HN 0.329 nan 8.230 nan 0.000 0.442 377 I N -0.473 119.831 120.570 -0.442 0.000 2.202 377 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 377 I C 2.700 178.772 176.117 -0.076 0.000 1.091 377 I CA 1.241 62.490 61.300 -0.084 0.000 1.368 377 I CB -0.269 37.730 38.000 -0.003 0.000 1.058 377 I HN 0.216 nan 8.210 nan 0.000 0.410 378 R N 0.707 121.138 120.500 -0.115 0.000 2.081 378 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 378 R C 2.352 178.579 176.300 -0.122 0.000 1.131 378 R CA 1.351 57.403 56.100 -0.082 0.000 0.960 378 R CB -0.333 29.932 30.300 -0.057 0.000 0.856 378 R HN 0.319 nan 8.270 nan 0.000 0.436 379 K N 0.550 120.818 120.400 -0.220 0.000 2.002 379 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 379 K C 2.016 178.426 176.600 -0.317 0.000 1.048 379 K CA 2.045 58.145 56.287 -0.311 0.000 0.930 379 K CB -0.041 32.128 32.500 -0.552 0.000 0.714 379 K HN 0.271 nan 8.250 nan 0.000 0.438 380 T N -3.883 110.498 114.554 -0.288 0.000 3.044 380 T HA 0.181 4.531 4.350 -0.000 0.000 0.255 380 T C 1.445 175.942 174.700 -0.339 0.000 1.073 380 T CA 0.773 62.708 62.100 -0.275 0.000 1.125 380 T CB 0.231 68.940 68.868 -0.265 0.000 0.908 380 T HN 0.454 nan 8.240 nan 0.000 0.480 381 G N 0.594 109.312 108.800 -0.136 0.000 2.179 381 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 381 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 381 G C -0.233 174.736 174.900 0.115 0.000 0.977 381 G CA 0.173 45.253 45.100 -0.033 0.000 0.641 381 G HN 0.593 nan 8.290 nan 0.000 0.533 382 Y N 2.068 122.458 120.300 0.151 0.000 2.316 382 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 382 Y C 1.280 177.302 175.900 0.203 0.000 1.083 382 Y CA -0.746 57.424 58.100 0.116 0.000 1.206 382 Y CB 0.990 39.476 38.460 0.043 0.000 1.195 382 Y HN 0.309 nan 8.280 nan 0.000 0.497 383 T N -0.518 114.172 114.554 0.227 0.000 2.936 383 T HA 0.293 4.643 4.350 -0.000 0.000 0.282 383 T C 0.893 175.580 174.700 -0.022 0.000 1.003 383 T CA -0.842 61.356 62.100 0.162 0.000 1.005 383 T CB 1.224 70.144 68.868 0.086 0.000 1.097 383 T HN 0.442 nan 8.240 nan 0.000 0.532 384 L N 0.519 121.729 121.223 -0.022 0.000 2.131 384 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 384 L C 2.546 179.285 176.870 -0.219 0.000 1.092 384 L CA 1.860 56.563 54.840 -0.229 0.000 0.759 384 L CB -1.256 40.700 42.059 -0.170 0.000 0.903 384 L HN 0.935 nan 8.230 nan 0.000 0.435 385 E N -0.543 119.589 120.200 -0.114 0.000 2.077 385 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 385 E C 2.331 178.862 176.600 -0.116 0.000 0.989 385 E CA 1.607 57.950 56.400 -0.096 0.000 0.800 385 E CB -0.285 29.388 29.700 -0.045 0.000 0.746 385 E HN 0.643 nan 8.360 nan 0.000 0.452 386 S N -0.319 115.312 115.700 -0.115 0.000 2.402 386 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 386 S C 2.007 176.457 174.600 -0.249 0.000 1.021 386 S CA 0.986 59.101 58.200 -0.141 0.000 0.974 386 S CB -0.427 62.719 63.200 -0.091 0.000 0.800 386 S HN 0.321 nan 8.310 nan 0.000 0.484 387 L N 0.930 121.951 121.223 -0.336 0.000 2.418 387 L HA 0.147 4.487 4.340 -0.000 0.000 0.218 387 L C 2.620 179.299 176.870 -0.318 0.000 1.125 387 L CA 0.586 55.171 54.840 -0.425 0.000 0.835 387 L CB -0.416 41.284 42.059 -0.597 0.000 0.953 387 L HN 0.327 nan 8.230 nan 0.000 0.454 388 K N 1.093 121.349 120.400 -0.240 0.000 2.032 388 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 388 K C -0.478 176.050 176.600 -0.120 0.000 1.054 388 K CA 2.162 58.349 56.287 -0.167 0.000 0.941 388 K CB -0.861 31.567 32.500 -0.119 0.000 0.720 388 K HN 0.136 nan 8.250 nan 0.000 0.449 389 P HA -0.200 nan 4.420 nan 0.000 0.215 389 P C 1.570 178.844 177.300 -0.044 0.000 1.157 389 P CA 1.309 64.406 63.100 -0.005 0.000 0.874 389 P CB -0.089 31.654 31.700 0.071 0.000 0.790 390 C N -1.449 117.675 119.300 -0.293 0.000 2.440 390 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 390 C C 2.483 177.285 174.990 -0.314 0.000 1.295 390 C CA 0.349 58.920 59.018 -0.746 0.000 1.738 390 C CB -1.992 25.105 27.740 -1.073 0.000 1.987 390 C HN 0.080 nan 8.230 nan 0.000 0.492 391 L N 0.973 122.060 121.223 -0.226 0.000 2.012 391 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 391 L C 2.437 179.311 176.870 0.007 0.000 1.073 391 L CA 2.156 56.929 54.840 -0.111 0.000 0.748 391 L CB -0.791 41.177 42.059 -0.152 0.000 0.891 391 L HN 0.253 nan 8.230 nan 0.000 0.431 392 M N -1.127 118.476 119.600 0.004 0.000 2.108 392 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 392 M C 1.987 178.343 176.300 0.093 0.000 1.066 392 M CA 1.499 56.842 55.300 0.071 0.000 1.107 392 M CB -1.387 31.235 32.600 0.036 0.000 1.356 392 M HN 0.262 nan 8.290 nan 0.000 0.406 393 D N 0.210 120.648 120.400 0.063 0.000 2.097 393 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 393 D C 2.081 178.501 176.300 0.200 0.000 0.984 393 D CA 0.933 54.983 54.000 0.084 0.000 0.826 393 D CB -0.202 40.622 40.800 0.040 0.000 0.973 393 D HN 0.180 nan 8.370 nan 0.000 0.460 394 L N 0.630 121.988 121.223 0.224 0.000 2.083 394 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 394 L C 2.220 179.244 176.870 0.256 0.000 1.083 394 L CA 1.753 56.731 54.840 0.230 0.000 0.752 394 L CB -0.719 41.382 42.059 0.069 0.000 0.899 394 L HN 0.201 nan 8.230 nan 0.000 0.433 395 H N -1.797 117.354 119.070 0.134 0.000 2.353 395 H HA -0.215 4.341 4.556 -0.000 0.000 0.300 395 H C 2.157 177.582 175.328 0.161 0.000 1.090 395 H CA 1.358 57.512 56.048 0.176 0.000 1.327 395 H CB 0.431 30.265 29.762 0.120 0.000 1.383 395 H HN 0.357 nan 8.280 nan 0.000 0.508 396 Q N 0.134 119.991 119.800 0.096 0.000 2.084 396 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 396 Q C 2.294 178.343 176.000 0.082 0.000 0.978 396 Q CA 2.286 58.088 55.803 -0.001 0.000 0.844 396 Q CB -0.255 28.493 28.738 0.017 0.000 0.898 396 Q HN 0.398 nan 8.270 nan 0.000 0.426 397 T N -0.206 114.451 114.554 0.172 0.000 2.777 397 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 397 T C 1.234 176.062 174.700 0.215 0.000 1.040 397 T CA 1.258 63.475 62.100 0.196 0.000 1.141 397 T CB -0.504 68.504 68.868 0.234 0.000 0.868 397 T HN 0.328 nan 8.240 nan 0.000 0.444 398 Y N 1.905 122.251 120.300 0.075 0.000 2.145 398 Y HA -0.012 4.538 4.550 -0.000 0.000 0.286 398 Y C 2.017 177.986 175.900 0.115 0.000 1.145 398 Y CA 0.630 58.790 58.100 0.100 0.000 1.148 398 Y CB -0.922 37.637 38.460 0.165 0.000 0.981 398 Y HN 0.158 nan 8.280 nan 0.000 0.507 399 L N -0.070 121.198 121.223 0.075 0.000 2.046 399 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 399 L C 2.161 179.034 176.870 0.006 0.000 1.077 399 L CA 1.846 56.645 54.840 -0.068 0.000 0.747 399 L CB -0.417 41.551 42.059 -0.151 0.000 0.896 399 L HN 0.078 nan 8.230 nan 0.000 0.432 400 K N -0.355 120.081 120.400 0.059 0.000 2.444 400 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 400 K C 2.041 178.724 176.600 0.139 0.000 1.024 400 K CA 0.489 56.823 56.287 0.078 0.000 1.077 400 K CB 0.106 32.649 32.500 0.071 0.000 0.833 400 K HN 0.195 nan 8.250 nan 0.000 0.517 401 A N 2.805 125.733 122.820 0.179 0.000 1.940 401 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 401 A C -0.528 177.179 177.584 0.204 0.000 1.190 401 A CA 1.558 53.725 52.037 0.216 0.000 0.647 401 A CB -1.407 17.772 19.000 0.299 0.000 0.821 401 A HN 0.173 nan 8.150 nan 0.000 0.457 402 P HA -0.077 nan 4.420 nan 0.000 0.222 402 P C 1.063 178.431 177.300 0.114 0.000 1.147 402 P CA 1.128 64.305 63.100 0.128 0.000 0.790 402 P CB 0.057 31.811 31.700 0.091 0.000 0.780 403 Q N -2.563 117.302 119.800 0.109 0.000 2.392 403 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 403 Q C 0.661 176.716 176.000 0.092 0.000 0.917 403 Q CA 0.175 56.025 55.803 0.079 0.000 0.939 403 Q CB -0.784 27.980 28.738 0.044 0.000 1.063 403 Q HN 0.379 nan 8.270 nan 0.000 0.516 404 H N -0.443 118.661 119.070 0.057 0.000 2.815 404 H HA 0.138 4.694 4.556 -0.000 0.000 0.350 404 H C 0.849 176.209 175.328 0.053 0.000 1.080 404 H CA 0.656 56.737 56.048 0.055 0.000 1.433 404 H CB 1.259 31.059 29.762 0.064 0.000 1.432 404 H HN 0.194 nan 8.280 nan 0.000 0.592 405 A N 4.648 127.517 122.820 0.082 0.000 1.933 405 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 405 A C 0.946 178.686 177.584 0.259 0.000 1.175 405 A CA 0.989 53.107 52.037 0.135 0.000 0.628 405 A CB -0.032 18.988 19.000 0.032 0.000 0.814 405 A HN 0.672 nan 8.150 nan 0.000 0.444 406 Q N -0.175 119.926 119.800 0.501 0.000 2.274 406 Q HA 0.424 4.764 4.340 -0.000 0.000 0.256 406 Q C 0.191 176.269 176.000 0.130 0.000 0.927 406 Q CA 0.070 56.010 55.803 0.229 0.000 0.939 406 Q CB 1.364 30.183 28.738 0.135 0.000 1.201 406 Q HN 0.384 nan 8.270 nan 0.000 0.426 407 Q N 0.588 120.455 119.800 0.112 0.000 2.164 407 Q HA 0.188 4.528 4.340 -0.000 0.000 0.226 407 Q C 0.732 176.796 176.000 0.107 0.000 0.813 407 Q CA 0.060 55.928 55.803 0.109 0.000 0.978 407 Q CB 0.889 29.696 28.738 0.114 0.000 1.149 407 Q HN 0.555 nan 8.270 nan 0.000 0.489 408 S N 1.192 116.947 115.700 0.093 0.000 2.383 408 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 408 S C 1.925 176.603 174.600 0.129 0.000 1.030 408 S CA 1.014 59.270 58.200 0.094 0.000 1.002 408 S CB -0.072 63.173 63.200 0.075 0.000 0.829 408 S HN 0.350 nan 8.310 nan 0.000 0.467 409 I N 0.907 121.562 120.570 0.142 0.000 2.202 409 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 409 I C 2.683 179.056 176.117 0.427 0.000 1.091 409 I CA 1.102 62.555 61.300 0.256 0.000 1.368 409 I CB -0.318 37.750 38.000 0.113 0.000 1.058 409 I HN 0.175 nan 8.210 nan 0.000 0.410 410 R N 0.557 121.279 120.500 0.370 0.000 2.091 410 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 410 R C 2.266 178.670 176.300 0.173 0.000 1.136 410 R CA 1.214 57.504 56.100 0.316 0.000 0.959 410 R CB -0.222 30.227 30.300 0.249 0.000 0.856 410 R HN 0.349 nan 8.270 nan 0.000 0.437 411 E N 0.765 121.056 120.200 0.152 0.000 2.051 411 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 411 E C 1.817 178.475 176.600 0.097 0.000 0.991 411 E CA 1.086 57.546 56.400 0.101 0.000 0.799 411 E CB -0.165 29.585 29.700 0.083 0.000 0.748 411 E HN 0.292 nan 8.360 nan 0.000 0.449 412 K N 0.084 120.561 120.400 0.128 0.000 2.063 412 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 412 K C 1.457 178.068 176.600 0.019 0.000 1.048 412 K CA 1.166 57.499 56.287 0.077 0.000 0.928 412 K CB -0.181 32.373 32.500 0.090 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.442 413 Y N 1.148 121.463 120.300 0.025 0.000 2.477 413 Y HA 0.046 4.596 4.550 -0.000 0.000 0.303 413 Y C 1.068 176.928 175.900 -0.067 0.000 1.202 413 Y CA 0.455 58.516 58.100 -0.065 0.000 1.282 413 Y CB 0.266 38.526 38.460 -0.334 0.000 1.071 413 Y HN 0.164 nan 8.280 nan 0.000 0.510 414 K N -1.650 118.785 120.400 0.057 0.000 2.373 414 K HA 0.164 4.484 4.320 -0.000 0.000 0.202 414 K C -0.175 176.439 176.600 0.024 0.000 1.025 414 K CA -0.188 56.115 56.287 0.027 0.000 1.115 414 K CB 0.152 32.662 32.500 0.017 0.000 0.858 414 K HN -0.025 nan 8.250 nan 0.000 0.525 415 N N 1.265 119.980 118.700 0.025 0.000 2.444 415 N HA 0.062 4.802 4.740 -0.000 0.000 0.255 415 N C 0.468 175.938 175.510 -0.066 0.000 1.255 415 N CA -0.126 52.908 53.050 -0.028 0.000 0.933 415 N CB 1.250 39.700 38.487 -0.062 0.000 1.143 415 N HN -0.001 nan 8.380 nan 0.000 0.453 416 S N 0.528 116.171 115.700 -0.095 0.000 2.402 416 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 416 S C 1.459 175.910 174.600 -0.249 0.000 1.021 416 S CA 1.095 59.231 58.200 -0.107 0.000 0.974 416 S CB -0.173 62.983 63.200 -0.073 0.000 0.800 416 S HN 0.680 nan 8.310 nan 0.000 0.484 417 K N 0.144 120.332 120.400 -0.353 0.000 2.442 417 K HA -0.087 4.233 4.320 -0.000 0.000 0.198 417 K C 0.306 176.411 176.600 -0.825 0.000 1.044 417 K CA 1.279 57.225 56.287 -0.569 0.000 0.948 417 K CB -0.284 31.846 32.500 -0.617 0.000 0.762 417 K HN 0.356 nan 8.250 nan 0.000 0.472 418 Y N 0.769 120.836 120.300 -0.388 0.000 2.696 418 Y HA 0.206 4.756 4.550 -0.000 0.000 0.260 418 Y C -0.398 175.363 175.900 -0.232 0.000 1.165 418 Y CA -0.992 56.909 58.100 -0.332 0.000 1.189 418 Y CB -0.214 38.112 38.460 -0.224 0.000 1.180 418 Y HN 0.161 nan 8.280 nan 0.000 0.538 419 H N -1.347 117.773 119.070 0.084 0.000 2.776 419 H HA -0.198 4.358 4.556 -0.000 0.000 0.300 419 H C 1.704 177.065 175.328 0.055 0.000 1.161 419 H CA 0.738 56.818 56.048 0.054 0.000 1.147 419 H CB -1.714 28.081 29.762 0.054 0.000 1.366 419 H HN 0.599 nan 8.280 nan 0.000 0.397 420 G N 0.027 108.890 108.800 0.105 0.000 2.361 420 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.294 420 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.294 420 G C 1.374 176.298 174.900 0.040 0.000 1.004 420 G CA 1.715 46.852 45.100 0.063 0.000 0.870 420 G HN 1.038 nan 8.290 nan 0.000 0.510 421 V N -1.644 118.311 119.914 0.068 0.000 2.688 421 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 421 V C 2.656 178.650 176.094 -0.166 0.000 1.084 421 V CA 2.673 64.980 62.300 0.011 0.000 1.103 421 V CB -0.751 31.114 31.823 0.071 0.000 0.688 421 V HN 1.244 nan 8.190 nan 0.000 0.480 422 S N -0.136 115.341 115.700 -0.371 0.000 2.555 422 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 422 S C 1.599 176.103 174.600 -0.160 0.000 0.978 422 S CA 1.203 59.025 58.200 -0.630 0.000 0.934 422 S CB -0.570 62.168 63.200 -0.770 0.000 0.766 422 S HN 0.643 nan 8.310 nan 0.000 0.533 423 L N 0.407 121.592 121.223 -0.064 0.000 2.585 423 L HA 0.393 4.733 4.340 -0.000 0.000 0.226 423 L C 0.556 177.442 176.870 0.028 0.000 1.113 423 L CA -0.122 54.719 54.840 0.001 0.000 0.876 423 L CB -0.082 41.981 42.059 0.006 0.000 1.072 423 L HN 0.262 nan 8.230 nan 0.000 0.468 424 L N 0.712 121.965 121.223 0.049 0.000 2.461 424 L HA 0.016 4.356 4.340 -0.000 0.000 0.272 424 L C 0.178 177.094 176.870 0.077 0.000 1.197 424 L CA 0.231 55.116 54.840 0.075 0.000 0.836 424 L CB 0.288 42.416 42.059 0.115 0.000 1.105 424 L HN 0.227 nan 8.230 nan 0.000 0.477 425 N N 3.792 122.509 118.700 0.027 0.000 2.444 425 N HA 0.237 4.977 4.740 -0.000 0.000 0.271 425 N C -2.280 173.180 175.510 -0.083 0.000 1.069 425 N CA -1.237 51.792 53.050 -0.035 0.000 0.965 425 N CB 0.805 39.275 38.487 -0.027 0.000 1.092 425 N HN 0.418 nan 8.380 nan 0.000 0.476 426 P HA 0.150 nan 4.420 nan 0.000 0.275 426 P C -2.621 174.630 177.300 -0.081 0.000 1.228 426 P CA -1.035 61.813 63.100 -0.419 0.000 0.786 426 P CB 0.274 31.326 31.700 -1.079 0.000 0.927 427 P HA 0.136 nan 4.420 nan 0.000 0.272 427 P C 0.689 178.105 177.300 0.194 0.000 1.223 427 P CA 0.004 63.154 63.100 0.084 0.000 0.784 427 P CB 1.294 33.051 31.700 0.095 0.000 0.923 428 E N -0.304 119.979 120.200 0.139 0.000 2.072 428 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 428 E C 0.762 177.513 176.600 0.251 0.000 0.985 428 E CA 1.232 57.720 56.400 0.147 0.000 0.801 428 E CB 0.053 29.802 29.700 0.081 0.000 0.750 428 E HN 0.478 nan 8.360 nan 0.000 0.452 429 T N -1.339 113.354 114.554 0.230 0.000 2.906 429 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 429 T C 0.275 175.070 174.700 0.159 0.000 1.061 429 T CA -0.703 61.535 62.100 0.230 0.000 1.000 429 T CB 1.229 70.182 68.868 0.142 0.000 1.103 429 T HN -0.032 nan 8.240 nan 0.000 0.486 430 L N 2.642 123.891 121.223 0.043 0.000 2.529 430 L HA 0.295 4.635 4.340 -0.000 0.000 0.223 430 L C 1.052 177.833 176.870 -0.147 0.000 1.113 430 L CA 0.181 54.933 54.840 -0.146 0.000 0.861 430 L CB -0.515 41.421 42.059 -0.205 0.000 1.012 430 L HN 0.898 nan 8.230 nan 0.000 0.461 431 N N 1.192 119.890 118.700 -0.004 0.000 2.688 431 N HA -0.207 4.533 4.740 -0.000 0.000 0.258 431 N C -0.472 175.015 175.510 -0.039 0.000 1.016 431 N CA 0.362 53.419 53.050 0.011 0.000 0.747 431 N CB -1.036 37.496 38.487 0.075 0.000 0.895 431 N HN 0.279 nan 8.380 nan 0.000 0.543 432 L N 0.000 121.193 121.223 -0.051 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 432 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502