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 2pq8_1_A DATA FIRST_RESID 177 DATA SEQUENCE KYVDKIHIGN YEIDAWYFSP FPEDYGKQPK LWLCEYCLKY MKYEKSYRFH DATA SEQUENCE LGQCQWRQPP GKEIYRKSNI SVHEVDGKDH KIYCQNLCLL AKLFLDHRTL DATA SEQUENCE YFDVEPFVFY ILTEVDRQGA HIVGYFSKEK ESPDGNNVAC ILTLPPYQRR DATA SEQUENCE GYGKFLIAFS YELSKLESTV GSPEKPLSDL GKLSYRSYWS WVLLENLRXX DATA SEQUENCE XXXXXIKDLS QMTSITQNDI ISTLQSLNMV KYXXXXHVIC VTPKLVEEHL DATA SEQUENCE KSAQYKKPPI TVDSVCLKWA P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 177 K HA 0.000 nan 4.320 nan 0.000 0.191 177 K C 0.000 176.690 176.600 0.150 0.000 0.988 177 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 177 K CB 0.000 32.508 32.500 0.013 0.000 1.064 178 Y N 0.758 121.121 120.300 0.104 0.000 2.298 178 Y HA 0.224 4.821 4.550 0.079 0.000 0.329 178 Y C 0.753 176.681 175.900 0.046 0.000 1.293 178 Y CA -1.073 57.113 58.100 0.143 0.000 1.388 178 Y CB 0.767 39.364 38.460 0.230 0.000 1.309 178 Y HN 0.182 nan 8.280 nan 0.000 0.544 179 V N 2.530 122.544 119.914 0.167 0.000 2.540 179 V HA -0.029 4.192 4.120 0.170 0.000 0.297 179 V C 0.287 176.379 176.094 -0.003 0.000 1.024 179 V CA 0.661 62.942 62.300 -0.031 0.000 1.105 179 V CB 0.264 31.941 31.823 -0.243 0.000 0.938 179 V HN 0.936 nan 8.190 nan 0.000 0.482 180 D N 2.299 122.681 120.400 -0.030 0.000 2.514 180 D HA 0.206 4.948 4.640 0.170 0.000 0.225 180 D C 0.282 176.554 176.300 -0.047 0.000 1.159 180 D CA -0.279 53.715 54.000 -0.011 0.000 0.823 180 D CB 0.509 41.323 40.800 0.024 0.000 1.097 180 D HN 0.465 nan 8.370 nan 0.000 0.519 181 K N 0.926 121.262 120.400 -0.106 0.000 2.543 181 K HA 0.459 4.880 4.320 0.170 0.000 0.255 181 K C -1.591 174.881 176.600 -0.213 0.000 0.934 181 K CA -0.926 55.287 56.287 -0.125 0.000 0.810 181 K CB 1.876 34.304 32.500 -0.119 0.000 1.315 181 K HN 0.185 nan 8.250 nan 0.000 0.433 182 I N -0.222 120.230 120.570 -0.196 0.000 2.693 182 I HA 0.541 4.813 4.170 0.170 0.000 0.303 182 I C -1.119 174.837 176.117 -0.267 0.000 1.025 182 I CA -0.923 60.225 61.300 -0.253 0.000 1.086 182 I CB 1.979 39.882 38.000 -0.162 0.000 1.268 182 I HN 0.707 nan 8.210 nan 0.000 0.440 183 H N 4.980 123.760 119.070 -0.484 0.000 2.539 183 H HA 0.722 5.379 4.556 0.168 0.000 0.332 183 H C -1.547 173.648 175.328 -0.221 0.000 1.031 183 H CA -0.658 55.125 56.048 -0.442 0.000 1.206 183 H CB 1.693 30.925 29.762 -0.884 0.000 1.446 183 H HN 0.762 nan 8.280 nan 0.000 0.496 184 I N 6.112 126.621 120.570 -0.102 0.000 2.548 184 I HA 0.463 4.735 4.170 0.170 0.000 0.287 184 I C 0.444 176.628 176.117 0.112 0.000 1.103 184 I CA 0.401 61.758 61.300 0.094 0.000 1.049 184 I CB 0.769 38.806 38.000 0.062 0.000 1.232 184 I HN 0.950 nan 8.210 nan 0.000 0.429 185 G N 6.111 115.040 108.800 0.216 0.000 2.583 185 G HA2 -0.379 3.683 3.960 0.170 0.000 0.292 185 G HA3 -0.379 3.683 3.960 0.170 0.000 0.292 185 G C 0.275 175.191 174.900 0.027 0.000 1.203 185 G CA 0.819 46.006 45.100 0.144 0.000 0.987 185 G HN 0.787 nan 8.290 nan 0.000 0.554 186 N N 0.246 118.804 118.700 -0.236 0.000 2.313 186 N HA 0.363 5.205 4.740 0.170 0.000 0.207 186 N C -0.603 174.472 175.510 -0.723 0.000 1.141 186 N CA -0.011 52.772 53.050 -0.444 0.000 0.830 186 N CB 0.191 38.372 38.487 -0.509 0.000 1.008 186 N HN 0.392 nan 8.380 nan 0.000 0.481 187 Y N 0.672 120.781 120.300 -0.319 0.000 2.468 187 Y HA 0.394 5.045 4.550 0.169 0.000 0.342 187 Y C 0.057 175.674 175.900 -0.472 0.000 1.021 187 Y CA -1.075 56.826 58.100 -0.332 0.000 1.079 187 Y CB 1.241 39.547 38.460 -0.257 0.000 1.226 187 Y HN -0.117 nan 8.280 nan 0.000 0.460 188 E N 3.414 123.507 120.200 -0.179 0.000 2.199 188 E HA 0.672 5.124 4.350 0.170 0.000 0.269 188 E C -1.276 175.277 176.600 -0.078 0.000 0.899 188 E CA -0.687 55.600 56.400 -0.188 0.000 0.772 188 E CB 2.523 32.119 29.700 -0.172 0.000 1.155 188 E HN 0.492 nan 8.360 nan 0.000 0.408 189 I N 1.807 122.340 120.570 -0.061 0.000 2.569 189 I HA 0.223 4.495 4.170 0.170 0.000 0.290 189 I C -0.671 175.484 176.117 0.064 0.000 1.088 189 I CA -1.003 60.302 61.300 0.008 0.000 1.047 189 I CB 2.051 40.055 38.000 0.007 0.000 1.237 189 I HN 0.276 nan 8.210 nan 0.000 0.421 190 D N 4.341 124.812 120.400 0.119 0.000 2.341 190 D HA 0.407 5.149 4.640 0.170 0.000 0.245 190 D C 0.168 176.606 176.300 0.229 0.000 1.106 190 D CA 0.035 54.117 54.000 0.136 0.000 0.905 190 D CB 1.836 42.725 40.800 0.149 0.000 1.202 190 D HN 0.604 nan 8.370 nan 0.000 0.426 191 A N 1.582 124.457 122.820 0.092 0.000 2.386 191 A HA 0.176 4.598 4.320 0.170 0.000 0.248 191 A C 0.123 177.851 177.584 0.240 0.000 1.082 191 A CA -0.273 51.751 52.037 -0.021 0.000 0.789 191 A CB 0.336 19.278 19.000 -0.098 0.000 1.025 191 A HN 0.655 nan 8.150 nan 0.000 0.490 192 W N -0.596 120.586 121.300 -0.197 0.000 2.915 192 W HA 0.332 5.091 4.660 0.165 0.000 0.276 192 W C -0.550 175.592 176.519 -0.627 0.000 1.215 192 W CA -0.085 57.062 57.345 -0.330 0.000 1.514 192 W CB -0.529 28.769 29.460 -0.271 0.000 1.017 192 W HN 0.596 nan 8.180 nan 0.000 0.598 193 Y N -1.652 118.725 120.300 0.129 0.000 2.625 193 Y HA 0.300 4.948 4.550 0.164 0.000 0.338 193 Y C -0.460 175.443 175.900 0.006 0.000 1.123 193 Y CA -2.434 55.721 58.100 0.091 0.000 1.046 193 Y CB 0.536 39.038 38.460 0.070 0.000 1.299 193 Y HN -0.336 nan 8.280 nan 0.000 0.464 194 F N 1.977 121.975 119.950 0.080 0.000 2.608 194 F HA 0.342 4.948 4.527 0.133 0.000 0.380 194 F C 0.278 175.974 175.800 -0.172 0.000 1.083 194 F CA 0.670 58.556 58.000 -0.190 0.000 1.266 194 F CB 0.397 39.182 39.000 -0.358 0.000 1.076 194 F HN 0.272 nan 8.300 nan 0.000 0.574 195 S N 6.859 121.841 115.700 -1.197 0.000 2.521 195 S HA 0.511 5.083 4.470 0.170 0.000 0.295 195 S C -2.501 171.200 174.600 -1.498 0.000 1.098 195 S CA -1.602 55.910 58.200 -1.147 0.000 0.999 195 S CB 1.689 64.489 63.200 -0.666 0.000 1.034 195 S HN 0.524 nan 8.310 nan 0.000 0.483 196 P HA 0.173 nan 4.420 nan 0.000 0.228 196 P C -0.532 176.487 177.300 -0.469 0.000 1.748 196 P CA -0.222 62.511 63.100 -0.611 0.000 0.909 196 P CB -0.936 30.643 31.700 -0.202 0.000 1.882 197 F N 1.759 121.429 119.950 -0.467 0.000 2.553 197 F HA 0.142 4.759 4.527 0.151 0.000 0.356 197 F C -1.004 174.737 175.800 -0.098 0.000 1.142 197 F CA -1.722 56.044 58.000 -0.390 0.000 1.322 197 F CB -0.995 37.732 39.000 -0.456 0.000 1.126 197 F HN 0.045 nan 8.300 nan 0.000 0.599 198 P HA -0.046 nan 4.420 nan 0.000 0.266 198 P C 0.782 178.292 177.300 0.350 0.000 1.186 198 P CA 0.266 63.552 63.100 0.310 0.000 0.767 198 P CB 0.451 32.407 31.700 0.427 0.000 0.820 199 E N 0.693 121.044 120.200 0.252 0.000 2.118 199 E HA -0.283 4.169 4.350 0.170 0.000 0.195 199 E C 1.416 178.117 176.600 0.170 0.000 0.992 199 E CA 1.813 58.344 56.400 0.218 0.000 0.804 199 E CB -1.622 28.182 29.700 0.174 0.000 0.741 199 E HN 0.608 nan 8.360 nan 0.000 0.458 200 D N -0.648 119.823 120.400 0.119 0.000 2.264 200 D HA -0.073 4.669 4.640 0.170 0.000 0.208 200 D C 1.446 177.691 176.300 -0.091 0.000 0.966 200 D CA 0.843 54.838 54.000 -0.009 0.000 0.864 200 D CB -0.390 40.356 40.800 -0.089 0.000 0.933 200 D HN 0.545 nan 8.370 nan 0.000 0.499 201 Y N -0.415 119.908 120.300 0.038 0.000 2.314 201 Y HA 0.092 4.734 4.550 0.153 0.000 0.293 201 Y C 2.573 178.429 175.900 -0.073 0.000 1.129 201 Y CA 1.188 59.271 58.100 -0.029 0.000 1.201 201 Y CB -0.420 38.033 38.460 -0.013 0.000 0.999 201 Y HN 0.040 nan 8.280 nan 0.000 0.541 202 G N -0.021 108.861 108.800 0.138 0.000 2.471 202 G HA2 -0.240 3.822 3.960 0.170 0.000 0.219 202 G HA3 -0.240 3.822 3.960 0.170 0.000 0.219 202 G C 1.871 176.808 174.900 0.061 0.000 1.125 202 G CA 1.156 46.316 45.100 0.100 0.000 0.775 202 G HN 0.401 nan 8.290 nan 0.000 0.548 203 K N -0.398 120.027 120.400 0.042 0.000 2.148 203 K HA 0.098 4.520 4.320 0.170 0.000 0.204 203 K C 1.490 178.093 176.600 0.006 0.000 1.050 203 K CA 1.137 57.438 56.287 0.023 0.000 0.942 203 K CB -0.310 32.198 32.500 0.014 0.000 0.724 203 K HN 0.478 nan 8.250 nan 0.000 0.446 204 Q N -0.579 119.208 119.800 -0.022 0.000 2.317 204 Q HA 0.255 4.697 4.340 0.170 0.000 0.229 204 Q C -1.686 174.314 176.000 0.000 0.000 0.984 204 Q CA -1.948 53.847 55.803 -0.013 0.000 0.911 204 Q CB 1.172 29.870 28.738 -0.066 0.000 1.217 204 Q HN 0.050 nan 8.270 nan 0.000 0.501 205 P HA -0.143 nan 4.420 nan 0.000 0.216 205 P C -0.674 176.594 177.300 -0.054 0.000 1.150 205 P CA 1.549 64.653 63.100 0.005 0.000 0.837 205 P CB 0.417 32.140 31.700 0.038 0.000 0.786 206 K N -1.162 119.194 120.400 -0.074 0.000 2.426 206 K HA 0.487 4.908 4.320 0.170 0.000 0.251 206 K C -1.289 175.144 176.600 -0.279 0.000 0.941 206 K CA -1.092 55.027 56.287 -0.281 0.000 0.808 206 K CB 2.219 34.356 32.500 -0.605 0.000 1.265 206 K HN -0.197 nan 8.250 nan 0.000 0.432 207 L N 1.828 122.829 121.223 -0.370 0.000 2.309 207 L HA 0.514 4.956 4.340 0.170 0.000 0.282 207 L C -1.783 174.873 176.870 -0.358 0.000 1.036 207 L CA -0.103 54.588 54.840 -0.249 0.000 0.806 207 L CB 0.640 42.456 42.059 -0.404 0.000 1.220 207 L HN 0.502 nan 8.230 nan 0.000 0.429 208 W N 6.198 127.423 121.300 -0.124 0.000 2.417 208 W HA 0.613 5.372 4.660 0.165 0.000 0.315 208 W C -1.247 175.272 176.519 -0.000 0.000 1.045 208 W CA -0.479 56.746 57.345 -0.201 0.000 1.221 208 W CB 1.167 30.411 29.460 -0.360 0.000 1.309 208 W HN 0.179 nan 8.180 nan 0.000 0.453 209 L N 3.912 125.263 121.223 0.214 0.000 2.322 209 L HA 0.399 4.841 4.340 0.170 0.000 0.281 209 L C 0.069 177.169 176.870 0.384 0.000 1.014 209 L CA -0.663 54.321 54.840 0.240 0.000 0.815 209 L CB 1.335 43.461 42.059 0.111 0.000 1.247 209 L HN 0.533 nan 8.230 nan 0.000 0.421 210 C N 3.143 122.610 119.300 0.279 0.000 2.648 210 C HA 0.095 4.657 4.460 0.170 0.000 0.415 210 C C 1.807 176.870 174.990 0.122 0.000 1.366 210 C CA -0.220 58.952 59.018 0.255 0.000 1.756 210 C CB -0.580 27.297 27.740 0.229 0.000 2.549 210 C HN 1.047 nan 8.230 nan 0.000 0.597 211 E N 3.090 123.292 120.200 0.004 0.000 2.418 211 E HA -0.156 4.296 4.350 0.170 0.000 0.197 211 E C 0.315 176.739 176.600 -0.292 0.000 1.026 211 E CA 1.462 57.749 56.400 -0.189 0.000 0.862 211 E CB -0.092 29.433 29.700 -0.292 0.000 0.799 211 E HN 0.898 nan 8.360 nan 0.000 0.518 212 Y N 0.146 120.523 120.300 0.127 0.000 2.506 212 Y HA 0.105 4.758 4.550 0.171 0.000 0.287 212 Y C 2.550 178.476 175.900 0.043 0.000 1.147 212 Y CA 0.178 58.328 58.100 0.083 0.000 1.241 212 Y CB -0.131 38.410 38.460 0.134 0.000 1.279 212 Y HN 0.387 nan 8.280 nan 0.000 0.527 213 C N -0.894 118.526 119.300 0.200 0.000 2.926 213 C HA 0.417 4.979 4.460 0.170 0.000 0.272 213 C C 1.290 176.285 174.990 0.008 0.000 1.249 213 C CA -0.525 58.514 59.018 0.035 0.000 1.691 213 C CB -1.076 26.676 27.740 0.021 0.000 1.983 213 C HN 0.587 nan 8.230 nan 0.000 0.615 214 L N -0.175 121.040 121.223 -0.013 0.000 4.496 214 L HA -0.213 4.229 4.340 0.170 0.000 0.419 214 L C 0.703 177.539 176.870 -0.056 0.000 1.139 214 L CA 1.006 55.787 54.840 -0.098 0.000 0.975 214 L CB -2.161 39.695 42.059 -0.339 0.000 2.099 214 L HN 0.649 nan 8.230 nan 0.000 0.818 215 K N 1.635 121.986 120.400 -0.081 0.000 2.489 215 K HA 0.110 4.532 4.320 0.170 0.000 0.278 215 K C -0.076 176.479 176.600 -0.075 0.000 1.000 215 K CA 0.103 56.279 56.287 -0.184 0.000 1.012 215 K CB 0.384 32.688 32.500 -0.326 0.000 0.903 215 K HN 0.213 nan 8.250 nan 0.000 0.485 216 Y N 2.184 122.443 120.300 -0.067 0.000 2.360 216 Y HA 0.563 5.216 4.550 0.172 0.000 0.337 216 Y C -0.410 175.534 175.900 0.075 0.000 1.039 216 Y CA -1.201 56.876 58.100 -0.037 0.000 1.109 216 Y CB 1.036 39.419 38.460 -0.128 0.000 1.201 216 Y HN 0.337 nan 8.280 nan 0.000 0.458 217 M N 2.831 122.615 119.600 0.306 0.000 2.619 217 M HA 0.430 5.011 4.480 0.170 0.000 0.297 217 M C 0.210 176.701 176.300 0.318 0.000 1.229 217 M CA -0.748 54.742 55.300 0.317 0.000 0.860 217 M CB 2.911 35.661 32.600 0.251 0.000 1.741 217 M HN 0.700 nan 8.290 nan 0.000 0.462 218 K N 0.198 120.632 120.400 0.057 0.000 2.352 218 K HA 0.175 4.597 4.320 0.170 0.000 0.194 218 K C -0.942 175.346 176.600 -0.522 0.000 1.038 218 K CA 0.702 56.798 56.287 -0.318 0.000 1.023 218 K CB 0.571 32.563 32.500 -0.847 0.000 0.840 218 K HN 0.390 nan 8.250 nan 0.000 0.519 219 Y N -0.022 120.235 120.300 -0.072 0.000 2.524 219 Y HA 0.131 4.786 4.550 0.175 0.000 0.347 219 Y C 1.060 176.452 175.900 -0.847 0.000 1.005 219 Y CA -1.348 56.566 58.100 -0.310 0.000 1.025 219 Y CB 1.611 39.968 38.460 -0.173 0.000 1.275 219 Y HN -0.157 nan 8.280 nan 0.000 0.460 220 E N 1.183 120.799 120.200 -0.974 0.000 2.118 220 E HA -0.197 4.255 4.350 0.170 0.000 0.195 220 E C 1.369 177.709 176.600 -0.434 0.000 0.992 220 E CA 1.556 57.210 56.400 -1.245 0.000 0.804 220 E CB 0.257 29.440 29.700 -0.862 0.000 0.741 220 E HN 0.499 nan 8.360 nan 0.000 0.458 221 K N 0.199 120.470 120.400 -0.215 0.000 2.057 221 K HA -0.101 4.321 4.320 0.170 0.000 0.206 221 K C 2.444 179.046 176.600 0.002 0.000 1.050 221 K CA 1.430 57.664 56.287 -0.089 0.000 0.935 221 K CB -0.339 32.098 32.500 -0.106 0.000 0.715 221 K HN 0.226 nan 8.250 nan 0.000 0.439 222 S N 0.202 115.928 115.700 0.042 0.000 2.383 222 S HA -0.170 4.402 4.470 0.170 0.000 0.227 222 S C 2.126 176.843 174.600 0.194 0.000 1.026 222 S CA 0.697 58.980 58.200 0.138 0.000 0.981 222 S CB -0.716 62.590 63.200 0.178 0.000 0.818 222 S HN 0.332 nan 8.310 nan 0.000 0.472 223 Y N 3.179 123.446 120.300 -0.055 0.000 2.128 223 Y HA -0.087 4.565 4.550 0.171 0.000 0.284 223 Y C 2.603 178.545 175.900 0.069 0.000 1.154 223 Y CA 1.745 59.843 58.100 -0.002 0.000 1.149 223 Y CB -0.276 38.076 38.460 -0.180 0.000 0.976 223 Y HN 0.064 nan 8.280 nan 0.000 0.505 224 R N -0.493 120.005 120.500 -0.004 0.000 2.081 224 R HA -0.191 4.251 4.340 0.170 0.000 0.235 224 R C 2.260 178.557 176.300 -0.006 0.000 1.131 224 R CA 1.561 57.627 56.100 -0.056 0.000 0.960 224 R CB -1.613 28.689 30.300 0.004 0.000 0.856 224 R HN 0.469 nan 8.270 nan 0.000 0.436 225 F N 1.024 120.946 119.950 -0.046 0.000 2.095 225 F HA -0.250 4.379 4.527 0.169 0.000 0.298 225 F C 2.529 178.317 175.800 -0.020 0.000 1.104 225 F CA 2.069 60.054 58.000 -0.026 0.000 1.232 225 F CB -0.576 38.424 39.000 -0.001 0.000 0.987 225 F HN 0.161 nan 8.300 nan 0.000 0.475 226 H N 0.129 119.187 119.070 -0.021 0.000 2.319 226 H HA -0.165 4.495 4.556 0.173 0.000 0.299 226 H C 2.219 177.437 175.328 -0.184 0.000 1.092 226 H CA 2.439 58.428 56.048 -0.098 0.000 1.302 226 H CB -0.438 29.327 29.762 0.005 0.000 1.373 226 H HN 0.329 nan 8.280 nan 0.000 0.497 227 L N -0.686 120.415 121.223 -0.203 0.000 2.079 227 L HA -0.118 4.324 4.340 0.170 0.000 0.210 227 L C 2.653 179.395 176.870 -0.213 0.000 1.081 227 L CA 1.283 55.996 54.840 -0.212 0.000 0.752 227 L CB -0.853 41.049 42.059 -0.261 0.000 0.896 227 L HN 0.528 nan 8.230 nan 0.000 0.433 228 G N -1.397 107.250 108.800 -0.255 0.000 2.484 228 G HA2 -0.160 3.902 3.960 0.170 0.000 0.218 228 G HA3 -0.160 3.902 3.960 0.170 0.000 0.218 228 G C 1.535 176.249 174.900 -0.311 0.000 1.130 228 G CA 0.157 45.108 45.100 -0.248 0.000 0.784 228 G HN 0.296 nan 8.290 nan 0.000 0.543 229 Q N -0.785 118.756 119.800 -0.431 0.000 2.423 229 Q HA 0.122 4.564 4.340 0.170 0.000 0.231 229 Q C 1.166 176.962 176.000 -0.340 0.000 0.894 229 Q CA -0.203 55.352 55.803 -0.413 0.000 0.938 229 Q CB -0.258 28.145 28.738 -0.559 0.000 1.079 229 Q HN 0.337 nan 8.270 nan 0.000 0.552 230 C N 3.067 122.107 119.300 -0.434 0.000 2.648 230 C HA 0.079 4.641 4.460 0.170 0.000 0.419 230 C C 1.583 176.482 174.990 -0.151 0.000 1.352 230 C CA -0.018 58.817 59.018 -0.305 0.000 1.816 230 C CB 0.085 27.586 27.740 -0.398 0.000 2.598 230 C HN 0.360 nan 8.230 nan 0.000 0.598 231 Q N 3.162 122.876 119.800 -0.144 0.000 2.392 231 Q HA 0.074 4.516 4.340 0.170 0.000 0.203 231 Q C -0.113 175.728 176.000 -0.264 0.000 0.917 231 Q CA 0.408 56.072 55.803 -0.233 0.000 0.939 231 Q CB 0.111 28.658 28.738 -0.317 0.000 1.063 231 Q HN 0.859 nan 8.270 nan 0.000 0.516 232 W N 1.340 122.567 121.300 -0.121 0.000 2.216 232 W HA 0.149 4.911 4.660 0.172 0.000 0.326 232 W C 1.258 177.538 176.519 -0.399 0.000 1.319 232 W CA -0.236 57.019 57.345 -0.151 0.000 1.213 232 W CB 0.753 30.202 29.460 -0.017 0.000 1.171 232 W HN -0.174 nan 8.180 nan 0.000 0.557 233 R N 2.179 122.506 120.500 -0.289 0.000 2.590 233 R HA 0.107 4.549 4.340 0.170 0.000 0.410 233 R C -0.493 175.501 176.300 -0.509 0.000 1.010 233 R CA -0.086 55.488 56.100 -0.876 0.000 1.155 233 R CB 0.329 30.283 30.300 -0.576 0.000 1.455 233 R HN 0.770 nan 8.270 nan 0.000 0.567 234 Q N -1.429 118.313 119.800 -0.098 0.000 2.756 234 Q HA 0.496 4.938 4.340 0.170 0.000 0.295 234 Q C -3.169 172.750 176.000 -0.134 0.000 0.903 234 Q CA -2.029 53.733 55.803 -0.069 0.000 0.768 234 Q CB 1.688 30.366 28.738 -0.100 0.000 1.472 234 Q HN -0.259 nan 8.270 nan 0.000 0.416 235 P HA 0.186 nan 4.420 nan 0.000 0.271 235 P C -2.366 174.501 177.300 -0.722 0.000 1.233 235 P CA -0.652 62.026 63.100 -0.705 0.000 0.789 235 P CB -0.088 31.182 31.700 -0.717 0.000 0.951 236 P HA 0.205 nan 4.420 nan 0.000 0.307 236 P C 0.370 177.366 177.300 -0.507 0.000 1.306 236 P CA 0.346 62.988 63.100 -0.763 0.000 0.742 236 P CB -0.012 30.951 31.700 -1.228 0.000 1.349 237 G N -1.475 107.027 108.800 -0.498 0.000 2.593 237 G HA2 -0.151 3.911 3.960 0.170 0.000 0.237 237 G HA3 -0.151 3.911 3.960 0.170 0.000 0.237 237 G C -0.780 174.167 174.900 0.078 0.000 1.312 237 G CA -0.047 44.956 45.100 -0.161 0.000 0.896 237 G HN 0.703 nan 8.290 nan 0.000 0.574 238 K N 0.368 120.818 120.400 0.084 0.000 2.235 238 K HA 0.554 4.976 4.320 0.170 0.000 0.266 238 K C 0.210 176.762 176.600 -0.081 0.000 0.980 238 K CA 0.328 56.649 56.287 0.057 0.000 0.849 238 K CB 1.181 33.746 32.500 0.109 0.000 1.098 238 K HN 0.803 nan 8.250 nan 0.000 0.445 239 E N 3.615 123.660 120.200 -0.260 0.000 2.217 239 E HA 0.129 4.580 4.350 0.170 0.000 0.279 239 E C 0.783 177.336 176.600 -0.078 0.000 1.068 239 E CA -0.004 56.112 56.400 -0.474 0.000 0.882 239 E CB 0.304 29.725 29.700 -0.465 0.000 1.039 239 E HN 0.741 nan 8.360 nan 0.000 0.418 240 I N 2.230 122.841 120.570 0.069 0.000 4.154 240 I HA 0.355 4.627 4.170 0.170 0.000 0.334 240 I C -0.705 175.646 176.117 0.389 0.000 1.371 240 I CA -0.545 60.917 61.300 0.270 0.000 1.110 240 I CB 0.475 38.732 38.000 0.429 0.000 1.085 240 I HN 0.359 nan 8.210 nan 0.000 0.398 241 Y N 1.691 122.095 120.300 0.173 0.000 2.480 241 Y HA 0.690 5.342 4.550 0.170 0.000 0.329 241 Y C -1.474 174.510 175.900 0.140 0.000 1.127 241 Y CA -1.056 57.182 58.100 0.230 0.000 1.037 241 Y CB 1.367 40.081 38.460 0.423 0.000 1.320 241 Y HN 0.167 nan 8.280 nan 0.000 0.446 242 R N 4.675 124.969 120.500 -0.344 0.000 2.510 242 R HA 0.544 4.986 4.340 0.170 0.000 0.287 242 R C -2.314 173.742 176.300 -0.408 0.000 1.084 242 R CA -0.738 55.220 56.100 -0.237 0.000 0.934 242 R CB 1.381 31.627 30.300 -0.090 0.000 1.201 242 R HN 0.693 nan 8.270 nan 0.000 0.431 243 K N 3.464 123.715 120.400 -0.249 0.000 2.553 243 K HA 0.509 4.931 4.320 0.170 0.000 0.250 243 K C -0.511 176.094 176.600 0.008 0.000 0.953 243 K CA 0.006 56.221 56.287 -0.119 0.000 0.800 243 K CB 1.550 34.021 32.500 -0.048 0.000 1.243 243 K HN 0.747 nan 8.250 nan 0.000 0.435 244 S N 2.526 118.234 115.700 0.013 0.000 4.054 244 S HA -0.306 4.265 4.470 0.170 0.000 0.618 244 S C 0.513 175.132 174.600 0.031 0.000 2.026 244 S CA 1.931 60.149 58.200 0.029 0.000 4.205 244 S CB -1.197 62.030 63.200 0.045 0.000 0.233 244 S HN 1.076 nan 8.310 nan 0.000 0.612 245 N N 2.733 121.459 118.700 0.044 0.000 2.251 245 N HA 0.239 5.081 4.740 0.170 0.000 0.217 245 N C 0.334 175.871 175.510 0.045 0.000 1.124 245 N CA 0.496 53.578 53.050 0.052 0.000 0.843 245 N CB -0.787 37.741 38.487 0.068 0.000 1.024 245 N HN 0.893 nan 8.380 nan 0.000 0.501 246 I N -3.379 117.211 120.570 0.033 0.000 2.646 246 I HA 0.686 4.958 4.170 0.170 0.000 0.299 246 I C -0.740 175.416 176.117 0.065 0.000 1.036 246 I CA -1.012 60.288 61.300 0.001 0.000 1.074 246 I CB 2.247 40.187 38.000 -0.101 0.000 1.258 246 I HN -0.070 nan 8.210 nan 0.000 0.430 247 S N 3.922 119.663 115.700 0.068 0.000 2.569 247 S HA 0.809 5.381 4.470 0.170 0.000 0.280 247 S C -1.261 173.429 174.600 0.149 0.000 1.111 247 S CA -0.462 57.828 58.200 0.149 0.000 0.887 247 S CB 2.113 65.391 63.200 0.129 0.000 1.095 247 S HN 0.594 nan 8.310 nan 0.000 0.476 248 V N 3.716 123.741 119.914 0.184 0.000 2.540 248 V HA 0.516 4.738 4.120 0.170 0.000 0.302 248 V C -1.204 174.946 176.094 0.094 0.000 1.035 248 V CA -0.674 61.675 62.300 0.081 0.000 0.873 248 V CB 1.516 33.227 31.823 -0.186 0.000 0.992 248 V HN 0.979 nan 8.190 nan 0.000 0.428 249 H N 1.895 120.969 119.070 0.007 0.000 2.469 249 H HA 0.476 5.134 4.556 0.170 0.000 0.342 249 H C -0.259 175.043 175.328 -0.042 0.000 1.115 249 H CA -0.428 55.617 56.048 -0.004 0.000 1.204 249 H CB 1.624 31.336 29.762 -0.083 0.000 1.492 249 H HN 0.708 nan 8.280 nan 0.000 0.499 250 E N 3.133 123.372 120.200 0.064 0.000 2.146 250 E HA 0.394 4.846 4.350 0.170 0.000 0.282 250 E C -1.259 175.291 176.600 -0.083 0.000 0.989 250 E CA -0.670 55.658 56.400 -0.121 0.000 0.799 250 E CB 0.651 30.418 29.700 0.111 0.000 1.088 250 E HN 0.315 nan 8.360 nan 0.000 0.397 251 V N 5.220 125.049 119.914 -0.141 0.000 2.380 251 V HA 0.124 4.346 4.120 0.170 0.000 0.286 251 V C -0.268 175.934 176.094 0.180 0.000 1.015 251 V CA -0.984 61.323 62.300 0.012 0.000 0.834 251 V CB 1.400 33.189 31.823 -0.058 0.000 1.009 251 V HN 0.720 nan 8.190 nan 0.000 0.428 252 D N 3.751 124.294 120.400 0.238 0.000 2.348 252 D HA 0.194 4.936 4.640 0.170 0.000 0.253 252 D C 1.404 177.876 176.300 0.287 0.000 1.161 252 D CA 0.611 54.747 54.000 0.226 0.000 0.876 252 D CB 2.206 43.100 40.800 0.156 0.000 1.160 252 D HN 0.583 nan 8.370 nan 0.000 0.459 253 G N 3.079 112.106 108.800 0.377 0.000 2.475 253 G HA2 -0.315 3.747 3.960 0.170 0.000 0.220 253 G HA3 -0.315 3.747 3.960 0.170 0.000 0.220 253 G C 1.484 176.496 174.900 0.187 0.000 1.125 253 G CA 0.918 46.237 45.100 0.365 0.000 0.755 253 G HN 0.495 nan 8.290 nan 0.000 0.565 254 K N 0.388 120.869 120.400 0.134 0.000 2.148 254 K HA -0.038 4.383 4.320 0.170 0.000 0.204 254 K C 2.037 178.627 176.600 -0.017 0.000 1.050 254 K CA 1.673 57.996 56.287 0.060 0.000 0.942 254 K CB -0.459 32.069 32.500 0.046 0.000 0.724 254 K HN 0.413 nan 8.250 nan 0.000 0.446 255 D N -0.844 119.509 120.400 -0.080 0.000 2.301 255 D HA 0.043 4.784 4.640 0.170 0.000 0.206 255 D C 0.363 176.274 176.300 -0.649 0.000 0.979 255 D CA 0.742 54.532 54.000 -0.349 0.000 0.874 255 D CB 0.115 40.654 40.800 -0.434 0.000 0.968 255 D HN 0.508 nan 8.370 nan 0.000 0.510 256 H N 0.179 119.266 119.070 0.030 0.000 2.535 256 H HA 0.181 4.838 4.556 0.169 0.000 0.232 256 H C 1.089 176.420 175.328 0.005 0.000 1.405 256 H CA -0.202 55.844 56.048 -0.002 0.000 1.224 256 H CB 0.942 30.665 29.762 -0.066 0.000 1.763 256 H HN 0.019 nan 8.280 nan 0.000 0.529 257 K N 0.955 121.386 120.400 0.051 0.000 2.009 257 K HA -0.114 4.307 4.320 0.170 0.000 0.210 257 K C 1.520 178.117 176.600 -0.005 0.000 1.049 257 K CA 1.207 57.512 56.287 0.030 0.000 0.929 257 K CB 0.218 32.733 32.500 0.025 0.000 0.714 257 K HN 0.124 nan 8.250 nan 0.000 0.440 258 I N 0.680 121.255 120.570 0.009 0.000 2.179 258 I HA -0.261 4.011 4.170 0.170 0.000 0.242 258 I C 2.338 178.414 176.117 -0.067 0.000 1.088 258 I CA 1.350 62.636 61.300 -0.024 0.000 1.357 258 I CB -1.338 36.660 38.000 -0.003 0.000 1.051 258 I HN 0.277 nan 8.210 nan 0.000 0.409 259 Y N 1.419 121.619 120.300 -0.168 0.000 2.128 259 Y HA -0.311 4.343 4.550 0.173 0.000 0.284 259 Y C 2.901 178.595 175.900 -0.343 0.000 1.154 259 Y CA 2.053 59.998 58.100 -0.258 0.000 1.149 259 Y CB -0.364 37.910 38.460 -0.310 0.000 0.976 259 Y HN 0.159 nan 8.280 nan 0.000 0.505 260 C N 0.350 119.480 119.300 -0.283 0.000 2.450 260 C HA -0.147 4.414 4.460 0.170 0.000 0.279 260 C C 2.554 177.198 174.990 -0.577 0.000 1.335 260 C CA 1.111 59.738 59.018 -0.653 0.000 1.749 260 C CB -1.124 26.183 27.740 -0.722 0.000 1.963 260 C HN 0.631 nan 8.230 nan 0.000 0.501 261 Q N 0.989 120.586 119.800 -0.340 0.000 2.079 261 Q HA -0.144 4.298 4.340 0.170 0.000 0.200 261 Q C 1.959 177.760 176.000 -0.332 0.000 0.974 261 Q CA 1.299 56.935 55.803 -0.278 0.000 0.840 261 Q CB -0.222 28.425 28.738 -0.152 0.000 0.898 261 Q HN 0.656 nan 8.270 nan 0.000 0.430 262 N N 0.870 119.386 118.700 -0.307 0.000 2.104 262 N HA -0.167 4.675 4.740 0.170 0.000 0.190 262 N C 1.709 176.958 175.510 -0.435 0.000 1.024 262 N CA 0.859 53.749 53.050 -0.266 0.000 0.853 262 N CB -0.359 37.980 38.487 -0.246 0.000 1.008 262 N HN 0.138 nan 8.380 nan 0.000 0.424 263 L N 0.806 121.640 121.223 -0.649 0.000 2.046 263 L HA -0.102 4.339 4.340 0.170 0.000 0.208 263 L C 2.125 178.643 176.870 -0.586 0.000 1.077 263 L CA 1.549 55.961 54.840 -0.713 0.000 0.747 263 L CB -0.767 40.719 42.059 -0.955 0.000 0.896 263 L HN 0.142 nan 8.230 nan 0.000 0.432 264 C N -0.822 118.153 119.300 -0.541 0.000 2.440 264 C HA -0.101 4.461 4.460 0.170 0.000 0.278 264 C C 2.729 177.427 174.990 -0.487 0.000 1.295 264 C CA 0.691 59.449 59.018 -0.432 0.000 1.738 264 C CB -1.041 26.479 27.740 -0.368 0.000 1.987 264 C HN 0.576 nan 8.230 nan 0.000 0.492 265 L N 0.138 121.005 121.223 -0.594 0.000 2.046 265 L HA -0.149 4.293 4.340 0.170 0.000 0.208 265 L C 2.551 179.046 176.870 -0.624 0.000 1.077 265 L CA 1.015 55.321 54.840 -0.889 0.000 0.747 265 L CB -0.704 40.538 42.059 -1.363 0.000 0.896 265 L HN 0.310 nan 8.230 nan 0.000 0.432 266 L N 0.325 121.342 121.223 -0.344 0.000 2.012 266 L HA -0.184 4.258 4.340 0.170 0.000 0.210 266 L C 2.587 179.374 176.870 -0.138 0.000 1.073 266 L CA 2.181 56.936 54.840 -0.141 0.000 0.748 266 L CB -0.766 41.217 42.059 -0.127 0.000 0.891 266 L HN 0.147 nan 8.230 nan 0.000 0.431 267 A N -0.773 121.947 122.820 -0.166 0.000 1.969 267 A HA -0.219 4.203 4.320 0.170 0.000 0.218 267 A C 2.302 179.827 177.584 -0.099 0.000 1.169 267 A CA 1.684 53.714 52.037 -0.012 0.000 0.635 267 A CB -0.607 18.427 19.000 0.057 0.000 0.810 267 A HN 0.448 nan 8.150 nan 0.000 0.445 268 K N 0.232 120.468 120.400 -0.274 0.000 2.280 268 K HA 0.044 4.465 4.320 0.170 0.000 0.202 268 K C 1.454 177.870 176.600 -0.308 0.000 1.047 268 K CA 0.920 57.009 56.287 -0.330 0.000 0.942 268 K CB -0.633 31.551 32.500 -0.527 0.000 0.739 268 K HN 0.501 nan 8.250 nan 0.000 0.457 269 L N -0.566 120.384 121.223 -0.455 0.000 2.265 269 L HA -0.080 4.362 4.340 0.170 0.000 0.215 269 L C 0.875 177.266 176.870 -0.797 0.000 1.117 269 L CA 0.830 55.250 54.840 -0.700 0.000 0.782 269 L CB -0.165 41.230 42.059 -1.106 0.000 0.914 269 L HN 0.127 nan 8.230 nan 0.000 0.441 270 F N -1.696 118.239 119.950 -0.024 0.000 2.746 270 F HA 0.351 4.986 4.527 0.179 0.000 0.320 270 F C 0.043 175.972 175.800 0.215 0.000 1.097 270 F CA -0.554 57.389 58.000 -0.096 0.000 1.195 270 F CB 0.520 39.190 39.000 -0.550 0.000 1.056 270 F HN -0.166 nan 8.300 nan 0.000 0.562 271 L N 0.098 121.426 121.223 0.176 0.000 2.445 271 L HA 0.525 4.967 4.340 0.170 0.000 0.262 271 L C -1.616 175.044 176.870 -0.350 0.000 0.974 271 L CA -0.646 54.187 54.840 -0.012 0.000 0.822 271 L CB 2.016 44.092 42.059 0.029 0.000 1.339 271 L HN -0.135 nan 8.230 nan 0.000 0.409 272 D N 2.645 122.766 120.400 -0.465 0.000 2.473 272 D HA 0.401 5.142 4.640 0.170 0.000 0.226 272 D C -1.329 174.915 176.300 -0.093 0.000 1.089 272 D CA 0.215 53.986 54.000 -0.381 0.000 0.883 272 D CB 0.265 40.758 40.800 -0.513 0.000 1.029 272 D HN 0.448 nan 8.370 nan 0.000 0.517 273 H N 2.371 121.360 119.070 -0.135 0.000 2.947 273 H HA 0.187 4.844 4.556 0.168 0.000 0.354 273 H C 0.786 176.047 175.328 -0.111 0.000 1.085 273 H CA -0.522 55.466 56.048 -0.100 0.000 1.253 273 H CB 1.467 31.173 29.762 -0.093 0.000 1.757 273 H HN 0.425 nan 8.280 nan 0.000 0.523 274 R N 1.357 121.713 120.500 -0.239 0.000 2.148 274 R HA -0.100 4.342 4.340 0.170 0.000 0.227 274 R C 1.075 176.990 176.300 -0.641 0.000 1.103 274 R CA 1.849 57.751 56.100 -0.330 0.000 0.983 274 R CB -0.549 29.539 30.300 -0.353 0.000 0.874 274 R HN 0.490 nan 8.270 nan 0.000 0.451 275 T N -0.260 114.173 114.554 -0.202 0.000 3.007 275 T HA -0.003 4.449 4.350 0.170 0.000 0.270 275 T C 1.908 176.425 174.700 -0.305 0.000 1.107 275 T CA 0.780 62.726 62.100 -0.258 0.000 1.118 275 T CB -0.265 68.557 68.868 -0.077 0.000 0.889 275 T HN 0.234 nan 8.240 nan 0.000 0.506 276 L N -1.096 119.981 121.223 -0.243 0.000 2.362 276 L HA 0.094 4.536 4.340 0.170 0.000 0.219 276 L C 1.679 178.308 176.870 -0.402 0.000 1.134 276 L CA 0.979 55.629 54.840 -0.318 0.000 0.807 276 L CB -0.490 41.356 42.059 -0.355 0.000 0.927 276 L HN 0.286 nan 8.230 nan 0.000 0.447 277 Y N -2.009 118.095 120.300 -0.327 0.000 2.457 277 Y HA 0.175 4.820 4.550 0.158 0.000 0.263 277 Y C 0.673 176.627 175.900 0.090 0.000 1.164 277 Y CA -0.579 57.419 58.100 -0.171 0.000 1.274 277 Y CB 0.310 38.665 38.460 -0.174 0.000 1.097 277 Y HN -0.084 nan 8.280 nan 0.000 0.523 278 F N -0.078 119.949 119.950 0.127 0.000 2.461 278 F HA 0.249 4.877 4.527 0.169 0.000 0.332 278 F C 0.510 176.385 175.800 0.126 0.000 1.073 278 F CA -2.497 55.588 58.000 0.142 0.000 1.017 278 F CB 0.011 39.131 39.000 0.199 0.000 1.301 278 F HN -0.247 nan 8.300 nan 0.000 0.492 279 D N 0.383 121.010 120.400 0.378 0.000 2.525 279 D HA 0.057 4.799 4.640 0.170 0.000 0.235 279 D C 1.031 177.569 176.300 0.396 0.000 1.137 279 D CA 0.228 54.401 54.000 0.288 0.000 0.868 279 D CB 1.069 42.000 40.800 0.218 0.000 1.180 279 D HN 0.327 nan 8.370 nan 0.000 0.465 280 V N 1.328 121.429 119.914 0.312 0.000 3.129 280 V HA -0.013 4.209 4.120 0.170 0.000 0.259 280 V C 1.680 178.076 176.094 0.504 0.000 1.116 280 V CA 0.653 63.217 62.300 0.440 0.000 1.127 280 V CB -0.332 31.625 31.823 0.223 0.000 0.742 280 V HN 0.434 nan 8.190 nan 0.000 0.474 281 E N 1.717 122.107 120.200 0.317 0.000 2.110 281 E HA -0.107 4.345 4.350 0.170 0.000 0.193 281 E C -0.317 176.387 176.600 0.173 0.000 0.988 281 E CA 1.675 58.204 56.400 0.216 0.000 0.804 281 E CB -1.575 28.201 29.700 0.128 0.000 0.745 281 E HN 0.589 nan 8.360 nan 0.000 0.458 282 P HA 0.017 nan 4.420 nan 0.000 0.247 282 P C -0.391 176.673 177.300 -0.394 0.000 1.225 282 P CA 0.594 63.596 63.100 -0.164 0.000 0.768 282 P CB -0.268 31.239 31.700 -0.321 0.000 1.020 283 F N -1.721 118.259 119.950 0.050 0.000 2.579 283 F HA 0.438 5.069 4.527 0.172 0.000 0.324 283 F C 0.163 175.857 175.800 -0.177 0.000 1.058 283 F CA -1.318 56.604 58.000 -0.131 0.000 0.944 283 F CB 1.548 40.340 39.000 -0.346 0.000 1.245 283 F HN -0.506 nan 8.300 nan 0.000 0.477 284 V N 1.869 121.703 119.914 -0.133 0.000 2.628 284 V HA 0.474 4.696 4.120 0.170 0.000 0.306 284 V C -1.005 174.774 176.094 -0.525 0.000 1.045 284 V CA -1.015 61.181 62.300 -0.174 0.000 0.905 284 V CB 1.883 33.676 31.823 -0.050 0.000 0.997 284 V HN 0.492 nan 8.190 nan 0.000 0.436 285 F N 2.774 122.577 119.950 -0.245 0.000 2.493 285 F HA 0.596 5.225 4.527 0.170 0.000 0.329 285 F C -0.688 174.783 175.800 -0.548 0.000 1.126 285 F CA -0.601 57.273 58.000 -0.210 0.000 0.937 285 F CB 1.574 40.542 39.000 -0.053 0.000 1.146 285 F HN 0.351 nan 8.300 nan 0.000 0.442 286 Y N 4.318 124.480 120.300 -0.229 0.000 2.402 286 Y HA 0.443 5.095 4.550 0.170 0.000 0.332 286 Y C -0.289 175.490 175.900 -0.201 0.000 0.960 286 Y CA -0.989 56.876 58.100 -0.392 0.000 1.228 286 Y CB 0.652 38.511 38.460 -1.001 0.000 1.120 286 Y HN 0.251 nan 8.280 nan 0.000 0.491 287 I N 5.250 125.832 120.570 0.019 0.000 2.315 287 I HA 0.176 4.448 4.170 0.170 0.000 0.291 287 I C -0.376 175.744 176.117 0.006 0.000 1.006 287 I CA -0.935 60.394 61.300 0.048 0.000 1.265 287 I CB 1.077 39.092 38.000 0.025 0.000 1.387 287 I HN 0.410 nan 8.210 nan 0.000 0.475 288 L N 7.959 129.159 121.223 -0.039 0.000 2.275 288 L HA 0.602 5.043 4.340 0.170 0.000 0.288 288 L C 0.223 176.974 176.870 -0.199 0.000 1.046 288 L CA 0.300 55.064 54.840 -0.126 0.000 0.805 288 L CB 1.232 43.189 42.059 -0.170 0.000 1.193 288 L HN 0.816 nan 8.230 nan 0.000 0.426 289 T N 0.821 115.276 114.554 -0.165 0.000 2.900 289 T HA 0.569 5.021 4.350 0.170 0.000 0.295 289 T C -0.438 174.170 174.700 -0.154 0.000 1.044 289 T CA -0.900 61.103 62.100 -0.161 0.000 0.995 289 T CB 1.353 70.189 68.868 -0.053 0.000 1.072 289 T HN 0.614 nan 8.240 nan 0.000 0.473 290 E N 1.193 121.316 120.200 -0.128 0.000 2.227 290 E HA 0.511 4.963 4.350 0.170 0.000 0.282 290 E C -0.683 175.996 176.600 0.131 0.000 1.015 290 E CA -0.822 55.582 56.400 0.008 0.000 0.823 290 E CB 1.625 31.357 29.700 0.053 0.000 1.081 290 E HN 0.433 nan 8.360 nan 0.000 0.396 291 V N 3.761 123.741 119.914 0.111 0.000 2.435 291 V HA 0.281 4.503 4.120 0.170 0.000 0.290 291 V C -0.152 176.029 176.094 0.145 0.000 1.030 291 V CA -0.465 61.901 62.300 0.110 0.000 0.881 291 V CB 1.374 33.235 31.823 0.064 0.000 0.983 291 V HN 0.783 nan 8.190 nan 0.000 0.445 292 D N 3.495 123.999 120.400 0.174 0.000 2.752 292 D HA 0.311 5.053 4.640 0.170 0.000 0.313 292 D C 0.689 177.063 176.300 0.123 0.000 1.225 292 D CA -0.956 53.139 54.000 0.159 0.000 0.976 292 D CB 0.938 41.857 40.800 0.199 0.000 1.443 292 D HN 0.054 nan 8.370 nan 0.000 0.515 293 R N -0.851 119.710 120.500 0.102 0.000 2.193 293 R HA -0.052 4.390 4.340 0.170 0.000 0.229 293 R C 1.477 177.820 176.300 0.072 0.000 1.110 293 R CA 1.878 58.019 56.100 0.068 0.000 0.988 293 R CB -0.436 29.896 30.300 0.054 0.000 0.871 293 R HN 0.454 nan 8.270 nan 0.000 0.458 294 Q N -1.527 118.360 119.800 0.144 0.000 2.302 294 Q HA 0.338 4.780 4.340 0.170 0.000 0.202 294 Q C 0.412 176.454 176.000 0.069 0.000 0.936 294 Q CA 0.980 56.879 55.803 0.159 0.000 0.886 294 Q CB 0.893 29.803 28.738 0.288 0.000 0.986 294 Q HN 0.406 nan 8.270 nan 0.000 0.487 295 G N -1.267 107.529 108.800 -0.006 0.000 2.327 295 G HA2 0.478 4.540 3.960 0.170 0.000 0.291 295 G HA3 0.478 4.540 3.960 0.170 0.000 0.291 295 G C -1.790 172.916 174.900 -0.324 0.000 1.290 295 G CA -0.493 44.469 45.100 -0.230 0.000 0.857 295 G HN 0.120 nan 8.290 nan 0.000 0.520 296 A N 0.601 123.280 122.820 -0.235 0.000 2.256 296 A HA 0.721 5.143 4.320 0.170 0.000 0.317 296 A C -0.416 177.099 177.584 -0.116 0.000 1.318 296 A CA -0.560 51.396 52.037 -0.135 0.000 0.894 296 A CB 0.098 19.078 19.000 -0.033 0.000 1.165 296 A HN 0.659 nan 8.150 nan 0.000 0.525 297 H N 2.867 122.003 119.070 0.110 0.000 2.552 297 H HA 0.222 4.880 4.556 0.169 0.000 0.311 297 H C -0.057 175.197 175.328 -0.124 0.000 1.071 297 H CA -0.271 55.792 56.048 0.024 0.000 1.307 297 H CB 1.476 31.280 29.762 0.069 0.000 1.416 297 H HN 0.729 nan 8.280 nan 0.000 0.464 298 I N 4.291 124.835 120.570 -0.044 0.000 2.668 298 I HA -0.147 4.124 4.170 0.170 0.000 0.285 298 I C 1.147 177.059 176.117 -0.342 0.000 1.168 298 I CA 0.104 61.313 61.300 -0.152 0.000 1.424 298 I CB 0.347 38.288 38.000 -0.098 0.000 1.377 298 I HN 0.496 nan 8.210 nan 0.000 0.560 299 V N 4.601 124.201 119.914 -0.523 0.000 3.570 299 V HA 0.682 4.904 4.120 0.170 0.000 0.257 299 V C 0.650 176.500 176.094 -0.407 0.000 1.272 299 V CA 0.776 62.575 62.300 -0.835 0.000 1.079 299 V CB -0.285 30.743 31.823 -1.325 0.000 0.829 299 V HN 0.930 nan 8.190 nan 0.000 0.454 300 G N -0.349 108.312 108.800 -0.231 0.000 2.342 300 G HA2 0.564 4.626 3.960 0.170 0.000 0.297 300 G HA3 0.564 4.626 3.960 0.170 0.000 0.297 300 G C -1.652 173.317 174.900 0.115 0.000 1.313 300 G CA -0.106 44.971 45.100 -0.038 0.000 0.830 300 G HN 1.281 nan 8.290 nan 0.000 0.506 301 Y N -1.640 118.644 120.300 -0.027 0.000 2.741 301 Y HA 0.762 5.414 4.550 0.169 0.000 0.339 301 Y C -1.707 174.282 175.900 0.147 0.000 1.226 301 Y CA -1.936 56.173 58.100 0.017 0.000 1.072 301 Y CB 1.144 39.601 38.460 -0.005 0.000 1.331 301 Y HN 1.394 nan 8.280 nan 0.000 0.453 302 F N 0.709 120.541 119.950 -0.196 0.000 2.588 302 F HA 0.903 5.532 4.527 0.169 0.000 0.314 302 F C -0.879 174.939 175.800 0.030 0.000 1.069 302 F CA -0.814 56.972 58.000 -0.355 0.000 0.931 302 F CB 1.888 40.762 39.000 -0.210 0.000 1.260 302 F HN 0.707 nan 8.300 nan 0.000 0.465 303 S N 1.573 117.331 115.700 0.096 0.000 2.681 303 S HA 0.719 5.291 4.470 0.170 0.000 0.299 303 S C -1.086 173.614 174.600 0.167 0.000 1.113 303 S CA -0.865 57.325 58.200 -0.017 0.000 1.013 303 S CB 1.935 65.034 63.200 -0.168 0.000 1.076 303 S HN 0.993 nan 8.310 nan 0.000 0.534 304 K N 0.512 120.990 120.400 0.129 0.000 2.535 304 K HA 0.259 4.681 4.320 0.170 0.000 0.251 304 K C -1.379 175.347 176.600 0.210 0.000 0.942 304 K CA -0.292 56.142 56.287 0.246 0.000 0.798 304 K CB 1.993 34.693 32.500 0.333 0.000 1.267 304 K HN 0.857 nan 8.250 nan 0.000 0.434 305 E N 3.735 124.025 120.200 0.150 0.000 2.290 305 E HA 0.070 4.522 4.350 0.170 0.000 0.277 305 E C -0.866 175.662 176.600 -0.119 0.000 1.035 305 E CA -0.276 55.997 56.400 -0.212 0.000 0.873 305 E CB 0.676 30.265 29.700 -0.186 0.000 1.029 305 E HN 0.336 nan 8.360 nan 0.000 0.419 306 K N 3.622 123.920 120.400 -0.170 0.000 2.451 306 K HA -0.040 4.382 4.320 0.170 0.000 0.280 306 K C -0.182 176.384 176.600 -0.056 0.000 1.020 306 K CA 0.423 56.677 56.287 -0.054 0.000 1.008 306 K CB 0.295 32.766 32.500 -0.048 0.000 0.917 306 K HN 0.595 nan 8.250 nan 0.000 0.478 307 E N 0.231 120.429 120.200 -0.002 0.000 2.328 307 E HA -0.234 4.218 4.350 0.170 0.000 0.233 307 E C -0.669 175.921 176.600 -0.017 0.000 1.219 307 E CA 0.251 56.649 56.400 -0.003 0.000 0.717 307 E CB -1.138 28.557 29.700 -0.009 0.000 1.210 307 E HN 0.557 nan 8.360 nan 0.000 0.381 308 S N 1.160 116.853 115.700 -0.011 0.000 2.596 308 S HA 0.038 4.610 4.470 0.170 0.000 0.298 308 S C -0.359 174.245 174.600 0.006 0.000 1.255 308 S CA -0.736 57.462 58.200 -0.004 0.000 1.083 308 S CB 0.816 64.028 63.200 0.021 0.000 0.837 308 S HN 0.135 nan 8.310 nan 0.000 0.499 309 P HA -0.006 nan 4.420 nan 0.000 0.223 309 P C 0.244 177.553 177.300 0.015 0.000 1.151 309 P CA 0.830 63.935 63.100 0.008 0.000 0.787 309 P CB 0.088 31.792 31.700 0.006 0.000 0.788 310 D N -0.836 119.578 120.400 0.023 0.000 2.339 310 D HA 0.185 4.927 4.640 0.170 0.000 0.217 310 D C 1.291 177.604 176.300 0.023 0.000 1.050 310 D CA 0.612 54.626 54.000 0.024 0.000 0.856 310 D CB -0.536 40.284 40.800 0.034 0.000 0.922 310 D HN 0.129 nan 8.370 nan 0.000 0.518 311 G N 1.490 110.304 108.800 0.023 0.000 2.246 311 G HA2 -0.281 3.781 3.960 0.170 0.000 0.273 311 G HA3 -0.281 3.781 3.960 0.170 0.000 0.273 311 G C -0.153 174.760 174.900 0.021 0.000 1.055 311 G CA -0.388 44.725 45.100 0.022 0.000 0.851 311 G HN 0.177 nan 8.290 nan 0.000 0.500 312 N N 0.821 119.538 118.700 0.028 0.000 2.422 312 N HA 0.220 5.061 4.740 0.170 0.000 0.264 312 N C 1.245 176.761 175.510 0.010 0.000 1.063 312 N CA 0.015 53.080 53.050 0.026 0.000 0.959 312 N CB 1.044 39.567 38.487 0.060 0.000 1.087 312 N HN 0.556 nan 8.380 nan 0.000 0.483 313 N N 0.954 119.625 118.700 -0.049 0.000 2.336 313 N HA 0.006 4.848 4.740 0.170 0.000 0.189 313 N C -0.461 174.983 175.510 -0.110 0.000 1.113 313 N CA 0.123 53.114 53.050 -0.098 0.000 0.858 313 N CB 0.579 38.936 38.487 -0.216 0.000 0.970 313 N HN 0.140 nan 8.380 nan 0.000 0.471 314 V N -0.135 119.736 119.914 -0.073 0.000 2.808 314 V HA 0.654 4.875 4.120 0.170 0.000 0.308 314 V C 0.330 176.445 176.094 0.035 0.000 1.099 314 V CA -0.490 61.799 62.300 -0.019 0.000 0.920 314 V CB 1.562 33.293 31.823 -0.153 0.000 1.014 314 V HN 0.215 nan 8.190 nan 0.000 0.425 315 A N 2.208 125.065 122.820 0.061 0.000 1.896 315 A HA 0.278 4.700 4.320 0.170 0.000 0.213 315 A C 0.775 178.180 177.584 -0.297 0.000 1.306 315 A CA 0.634 52.665 52.037 -0.012 0.000 0.626 315 A CB -0.044 19.005 19.000 0.081 0.000 0.994 315 A HN 0.700 nan 8.150 nan 0.000 0.475 316 C N -0.544 118.569 119.300 -0.311 0.000 2.456 316 C HA 0.781 5.343 4.460 0.170 0.000 0.325 316 C C -0.271 174.549 174.990 -0.282 0.000 1.217 316 C CA -0.592 58.211 59.018 -0.359 0.000 1.687 316 C CB 0.641 28.184 27.740 -0.329 0.000 2.270 316 C HN 0.569 nan 8.230 nan 0.000 0.499 317 I N 3.174 123.595 120.570 -0.249 0.000 2.582 317 I HA 0.787 5.059 4.170 0.170 0.000 0.292 317 I C -1.744 174.231 176.117 -0.237 0.000 1.066 317 I CA -0.555 60.584 61.300 -0.267 0.000 1.053 317 I CB 1.517 39.436 38.000 -0.134 0.000 1.241 317 I HN 0.617 nan 8.210 nan 0.000 0.421 318 L N 6.220 127.273 121.223 -0.282 0.000 2.493 318 L HA 0.574 5.016 4.340 0.170 0.000 0.265 318 L C -1.294 175.538 176.870 -0.064 0.000 0.954 318 L CA 0.142 54.917 54.840 -0.109 0.000 0.844 318 L CB 2.412 44.482 42.059 0.017 0.000 1.302 318 L HN 0.570 nan 8.230 nan 0.000 0.405 319 T N 5.494 120.012 114.554 -0.060 0.000 2.758 319 T HA 0.529 4.981 4.350 0.170 0.000 0.285 319 T C 0.096 174.707 174.700 -0.149 0.000 0.981 319 T CA -0.387 61.681 62.100 -0.053 0.000 0.965 319 T CB 0.651 69.535 68.868 0.026 0.000 0.927 319 T HN 0.500 nan 8.240 nan 0.000 0.448 320 L N 5.489 126.610 121.223 -0.170 0.000 2.525 320 L HA 0.084 4.526 4.340 0.170 0.000 0.278 320 L C -1.146 175.519 176.870 -0.340 0.000 1.218 320 L CA -1.458 53.168 54.840 -0.357 0.000 0.878 320 L CB 0.416 42.347 42.059 -0.213 0.000 1.127 320 L HN 0.425 nan 8.230 nan 0.000 0.492 321 P HA -0.189 nan 4.420 nan 0.000 0.217 321 P C -1.326 175.822 177.300 -0.252 0.000 1.158 321 P CA 1.531 64.434 63.100 -0.329 0.000 0.887 321 P CB -0.746 30.748 31.700 -0.344 0.000 0.792 322 P HA -0.128 nan 4.420 nan 0.000 0.228 322 P C 0.572 177.533 177.300 -0.565 0.000 1.151 322 P CA 1.468 64.225 63.100 -0.572 0.000 0.770 322 P CB -0.481 30.576 31.700 -1.072 0.000 0.786 323 Y N -1.030 119.136 120.300 -0.223 0.000 2.467 323 Y HA 0.242 4.893 4.550 0.169 0.000 0.250 323 Y C 1.472 177.388 175.900 0.026 0.000 1.155 323 Y CA -0.403 57.661 58.100 -0.060 0.000 1.249 323 Y CB -0.277 38.156 38.460 -0.045 0.000 1.146 323 Y HN -0.032 nan 8.280 nan 0.000 0.524 324 Q N 0.850 120.696 119.800 0.077 0.000 2.454 324 Q HA 0.134 4.576 4.340 0.170 0.000 0.247 324 Q C 0.249 176.266 176.000 0.029 0.000 1.028 324 Q CA -0.125 55.714 55.803 0.060 0.000 0.910 324 Q CB 0.384 29.145 28.738 0.038 0.000 1.276 324 Q HN 0.186 nan 8.270 nan 0.000 0.489 325 R N 0.426 120.931 120.500 0.009 0.000 3.776 325 R HA -0.197 4.244 4.340 0.170 0.000 0.312 325 R C -0.161 176.101 176.300 -0.063 0.000 1.181 325 R CA 0.924 57.009 56.100 -0.026 0.000 0.836 325 R CB -1.926 28.363 30.300 -0.019 0.000 1.324 325 R HN 0.748 nan 8.270 nan 0.000 0.501 326 R N -0.568 119.868 120.500 -0.106 0.000 2.509 326 R HA 0.243 4.685 4.340 0.170 0.000 0.297 326 R C 1.150 177.248 176.300 -0.336 0.000 0.951 326 R CA 0.491 56.457 56.100 -0.223 0.000 1.103 326 R CB 1.091 31.219 30.300 -0.286 0.000 1.283 326 R HN 0.384 nan 8.270 nan 0.000 0.534 327 G N 0.425 109.089 108.800 -0.227 0.000 2.176 327 G HA2 -0.314 3.748 3.960 0.170 0.000 0.232 327 G HA3 -0.314 3.748 3.960 0.170 0.000 0.232 327 G C 0.374 175.213 174.900 -0.102 0.000 0.986 327 G CA -0.108 44.885 45.100 -0.180 0.000 0.643 327 G HN 0.233 nan 8.290 nan 0.000 0.522 328 Y N 0.907 121.204 120.300 -0.005 0.000 2.242 328 Y HA 0.097 4.749 4.550 0.170 0.000 0.291 328 Y C 2.913 178.833 175.900 0.034 0.000 1.137 328 Y CA 1.863 59.969 58.100 0.010 0.000 1.181 328 Y CB -0.819 37.615 38.460 -0.044 0.000 0.989 328 Y HN 0.273 nan 8.280 nan 0.000 0.527 329 G N -0.039 108.833 108.800 0.120 0.000 2.459 329 G HA2 -0.263 3.799 3.960 0.170 0.000 0.217 329 G HA3 -0.263 3.799 3.960 0.170 0.000 0.217 329 G C 1.737 176.580 174.900 -0.097 0.000 1.183 329 G CA 0.998 46.094 45.100 -0.008 0.000 0.776 329 G HN 0.312 nan 8.290 nan 0.000 0.552 330 K N -0.628 119.724 120.400 -0.080 0.000 2.148 330 K HA 0.016 4.438 4.320 0.170 0.000 0.204 330 K C 2.129 178.675 176.600 -0.091 0.000 1.050 330 K CA 0.754 56.962 56.287 -0.131 0.000 0.942 330 K CB -0.249 32.212 32.500 -0.066 0.000 0.724 330 K HN 0.360 nan 8.250 nan 0.000 0.446 331 F N 1.862 121.765 119.950 -0.078 0.000 2.102 331 F HA -0.202 4.427 4.527 0.169 0.000 0.298 331 F C 1.751 177.514 175.800 -0.061 0.000 1.105 331 F CA 1.347 59.332 58.000 -0.025 0.000 1.239 331 F CB -0.165 38.873 39.000 0.063 0.000 0.991 331 F HN -0.122 nan 8.300 nan 0.000 0.474 332 L N -0.006 121.234 121.223 0.029 0.000 2.046 332 L HA -0.242 4.200 4.340 0.170 0.000 0.208 332 L C 2.464 179.073 176.870 -0.435 0.000 1.077 332 L CA 1.411 56.205 54.840 -0.078 0.000 0.747 332 L CB -0.675 41.410 42.059 0.045 0.000 0.896 332 L HN 0.211 nan 8.230 nan 0.000 0.432 333 I N -0.239 120.013 120.570 -0.531 0.000 2.179 333 I HA -0.307 3.965 4.170 0.170 0.000 0.242 333 I C 2.810 178.475 176.117 -0.753 0.000 1.088 333 I CA 1.259 62.094 61.300 -0.774 0.000 1.357 333 I CB -0.503 36.881 38.000 -1.028 0.000 1.051 333 I HN 0.209 nan 8.210 nan 0.000 0.409 334 A N 0.431 122.809 122.820 -0.737 0.000 1.908 334 A HA -0.273 4.149 4.320 0.170 0.000 0.218 334 A C 2.259 179.640 177.584 -0.339 0.000 1.181 334 A CA 1.585 53.350 52.037 -0.454 0.000 0.627 334 A CB -1.056 17.874 19.000 -0.118 0.000 0.818 334 A HN 0.446 nan 8.150 nan 0.000 0.445 335 F N 1.615 121.177 119.950 -0.645 0.000 2.134 335 F HA -0.202 4.427 4.527 0.170 0.000 0.299 335 F C 2.864 178.360 175.800 -0.507 0.000 1.097 335 F CA 1.990 59.633 58.000 -0.595 0.000 1.264 335 F CB -0.141 38.482 39.000 -0.629 0.000 1.001 335 F HN 0.355 nan 8.300 nan 0.000 0.479 336 S N -0.776 114.602 115.700 -0.537 0.000 2.383 336 S HA -0.278 4.293 4.470 0.170 0.000 0.229 336 S C 1.880 176.149 174.600 -0.552 0.000 1.030 336 S CA 1.433 59.186 58.200 -0.744 0.000 1.002 336 S CB -1.288 61.182 63.200 -1.216 0.000 0.829 336 S HN 0.484 nan 8.310 nan 0.000 0.467 337 Y N 1.992 122.100 120.300 -0.320 0.000 2.337 337 Y HA 0.170 4.822 4.550 0.170 0.000 0.293 337 Y C 2.736 178.528 175.900 -0.179 0.000 1.123 337 Y CA 0.917 58.925 58.100 -0.153 0.000 1.201 337 Y CB -0.250 38.215 38.460 0.008 0.000 1.011 337 Y HN 0.216 nan 8.280 nan 0.000 0.545 338 E N 0.283 120.384 120.200 -0.164 0.000 2.110 338 E HA -0.159 4.293 4.350 0.170 0.000 0.193 338 E C 2.228 178.646 176.600 -0.304 0.000 0.988 338 E CA 0.976 57.227 56.400 -0.248 0.000 0.804 338 E CB -0.452 28.992 29.700 -0.426 0.000 0.745 338 E HN 0.488 nan 8.360 nan 0.000 0.458 339 L N 0.526 121.456 121.223 -0.489 0.000 2.056 339 L HA -0.132 4.310 4.340 0.170 0.000 0.207 339 L C 2.506 179.283 176.870 -0.155 0.000 1.078 339 L CA 0.999 55.515 54.840 -0.539 0.000 0.749 339 L CB -0.507 41.044 42.059 -0.847 0.000 0.901 339 L HN 0.000 nan 8.230 nan 0.000 0.433 340 S N 0.014 115.642 115.700 -0.118 0.000 2.370 340 S HA -0.206 4.366 4.470 0.170 0.000 0.226 340 S C 1.957 176.596 174.600 0.064 0.000 1.033 340 S CA 1.420 59.623 58.200 0.004 0.000 1.011 340 S CB -0.170 63.041 63.200 0.018 0.000 0.852 340 S HN 0.351 nan 8.310 nan 0.000 0.457 341 K N 0.889 121.322 120.400 0.056 0.000 2.009 341 K HA -0.026 4.395 4.320 0.170 0.000 0.210 341 K C 1.994 178.645 176.600 0.085 0.000 1.049 341 K CA 1.183 57.508 56.287 0.063 0.000 0.929 341 K CB -0.430 32.096 32.500 0.044 0.000 0.714 341 K HN 0.277 nan 8.250 nan 0.000 0.440 342 L N 1.095 122.390 121.223 0.120 0.000 2.265 342 L HA -0.169 4.273 4.340 0.170 0.000 0.215 342 L C 1.721 178.720 176.870 0.216 0.000 1.117 342 L CA 1.139 56.099 54.840 0.199 0.000 0.782 342 L CB -0.236 42.035 42.059 0.354 0.000 0.914 342 L HN 0.219 nan 8.230 nan 0.000 0.441 343 E N -0.652 119.685 120.200 0.229 0.000 2.489 343 E HA 0.019 4.471 4.350 0.170 0.000 0.193 343 E C 0.325 176.986 176.600 0.101 0.000 1.057 343 E CA 0.124 56.630 56.400 0.176 0.000 0.866 343 E CB 0.267 30.088 29.700 0.202 0.000 0.916 343 E HN 0.250 nan 8.360 nan 0.000 0.500 344 S N 0.651 116.402 115.700 0.085 0.000 3.711 344 S HA -0.163 4.408 4.470 0.170 0.000 0.374 344 S C -0.282 174.349 174.600 0.052 0.000 0.969 344 S CA 1.136 59.371 58.200 0.057 0.000 1.198 344 S CB -1.242 61.984 63.200 0.043 0.000 0.903 344 S HN 0.401 nan 8.310 nan 0.000 0.493 345 T N -0.194 114.396 114.554 0.060 0.000 2.889 345 T HA 0.586 5.038 4.350 0.170 0.000 0.315 345 T C -0.095 174.643 174.700 0.063 0.000 1.291 345 T CA -0.110 62.022 62.100 0.054 0.000 1.028 345 T CB 1.495 70.396 68.868 0.055 0.000 1.235 345 T HN 0.832 nan 8.240 nan 0.000 0.491 346 V N 1.317 121.265 119.914 0.056 0.000 3.083 346 V HA 1.032 5.254 4.120 0.170 0.000 0.306 346 V C 0.541 176.683 176.094 0.079 0.000 1.077 346 V CA 0.114 62.461 62.300 0.078 0.000 1.073 346 V CB 0.910 32.760 31.823 0.045 0.000 1.081 346 V HN 1.237 nan 8.190 nan 0.000 0.474 347 G N 0.548 109.422 108.800 0.124 0.000 2.677 347 G HA2 0.614 4.675 3.960 0.170 0.000 0.291 347 G HA3 0.614 4.675 3.960 0.170 0.000 0.291 347 G C -1.302 173.672 174.900 0.123 0.000 1.435 347 G CA -0.075 45.064 45.100 0.065 0.000 0.826 347 G HN 1.198 nan 8.290 nan 0.000 0.491 348 S N 0.150 115.882 115.700 0.053 0.000 2.564 348 S HA 0.830 5.402 4.470 0.170 0.000 0.274 348 S C -2.900 171.692 174.600 -0.014 0.000 1.124 348 S CA -1.209 57.046 58.200 0.092 0.000 0.869 348 S CB 2.471 65.714 63.200 0.071 0.000 1.105 348 S HN 0.485 nan 8.310 nan 0.000 0.472 349 P HA 0.104 nan 4.420 nan 0.000 0.268 349 P C -0.626 176.637 177.300 -0.061 0.000 1.205 349 P CA -0.081 62.925 63.100 -0.157 0.000 0.771 349 P CB 0.188 31.598 31.700 -0.484 0.000 0.858 350 E N 1.779 121.986 120.200 0.012 0.000 2.558 350 E HA 0.004 4.456 4.350 0.170 0.000 0.255 350 E C -0.375 176.261 176.600 0.061 0.000 0.968 350 E CA 0.228 56.676 56.400 0.079 0.000 0.939 350 E CB 0.375 30.192 29.700 0.195 0.000 0.921 350 E HN 0.130 nan 8.360 nan 0.000 0.477 351 K N 4.170 124.594 120.400 0.040 0.000 2.106 351 K HA 0.418 4.840 4.320 0.170 0.000 0.246 351 K C -2.105 174.506 176.600 0.018 0.000 0.987 351 K CA -1.271 55.031 56.287 0.025 0.000 0.904 351 K CB 0.860 33.369 32.500 0.016 0.000 1.071 351 K HN 0.624 nan 8.250 nan 0.000 0.453 352 P HA 0.314 nan 4.420 nan 0.000 0.277 352 P C -0.754 176.567 177.300 0.036 0.000 1.240 352 P CA -0.468 62.643 63.100 0.019 0.000 0.798 352 P CB 0.452 32.160 31.700 0.014 0.000 0.979 353 L N 1.448 122.692 121.223 0.034 0.000 2.326 353 L HA 0.217 4.659 4.340 0.170 0.000 0.278 353 L C 1.373 178.284 176.870 0.067 0.000 1.092 353 L CA -0.639 54.227 54.840 0.045 0.000 0.810 353 L CB 0.957 43.029 42.059 0.022 0.000 1.153 353 L HN 0.534 nan 8.230 nan 0.000 0.439 354 S N 0.366 116.120 115.700 0.090 0.000 2.580 354 S HA 0.004 4.576 4.470 0.170 0.000 0.266 354 S C 0.612 175.268 174.600 0.093 0.000 1.354 354 S CA -0.630 57.632 58.200 0.104 0.000 1.008 354 S CB 0.890 64.175 63.200 0.143 0.000 0.898 354 S HN 0.598 nan 8.310 nan 0.000 0.555 355 D N 0.804 121.256 120.400 0.086 0.000 2.149 355 D HA -0.076 4.665 4.640 0.170 0.000 0.198 355 D C 1.789 178.132 176.300 0.071 0.000 0.990 355 D CA 1.234 55.276 54.000 0.069 0.000 0.839 355 D CB -0.427 40.405 40.800 0.053 0.000 0.948 355 D HN 0.524 nan 8.370 nan 0.000 0.460 356 L N 0.334 121.611 121.223 0.089 0.000 2.093 356 L HA -0.032 4.410 4.340 0.170 0.000 0.208 356 L C 2.582 179.499 176.870 0.078 0.000 1.085 356 L CA 1.275 56.167 54.840 0.086 0.000 0.755 356 L CB -0.678 41.458 42.059 0.128 0.000 0.904 356 L HN 0.085 nan 8.230 nan 0.000 0.435 357 G N 0.076 108.938 108.800 0.103 0.000 2.446 357 G HA2 -0.254 3.808 3.960 0.170 0.000 0.217 357 G HA3 -0.254 3.808 3.960 0.170 0.000 0.217 357 G C 1.668 176.658 174.900 0.150 0.000 1.168 357 G CA 0.647 45.830 45.100 0.139 0.000 0.771 357 G HN 0.282 nan 8.290 nan 0.000 0.551 358 K N -0.066 120.393 120.400 0.099 0.000 2.032 358 K HA -0.014 4.407 4.320 0.170 0.000 0.209 358 K C 2.551 179.187 176.600 0.060 0.000 1.048 358 K CA 1.099 57.435 56.287 0.082 0.000 0.927 358 K CB -0.395 32.153 32.500 0.081 0.000 0.712 358 K HN 0.271 nan 8.250 nan 0.000 0.441 359 L N 0.756 122.008 121.223 0.047 0.000 2.042 359 L HA -0.235 4.206 4.340 0.170 0.000 0.210 359 L C 2.479 179.343 176.870 -0.009 0.000 1.076 359 L CA 1.200 56.055 54.840 0.026 0.000 0.749 359 L CB -0.435 41.635 42.059 0.019 0.000 0.893 359 L HN 0.138 nan 8.230 nan 0.000 0.432 360 S N -1.427 114.250 115.700 -0.039 0.000 2.355 360 S HA -0.158 4.414 4.470 0.170 0.000 0.222 360 S C 1.905 176.355 174.600 -0.250 0.000 1.031 360 S CA 1.044 59.165 58.200 -0.132 0.000 0.993 360 S CB -0.394 62.702 63.200 -0.173 0.000 0.859 360 S HN 0.277 nan 8.310 nan 0.000 0.453 361 Y N 1.978 122.073 120.300 -0.340 0.000 2.145 361 Y HA -0.202 4.450 4.550 0.169 0.000 0.286 361 Y C 3.136 178.614 175.900 -0.704 0.000 1.145 361 Y CA 1.629 59.254 58.100 -0.791 0.000 1.148 361 Y CB -0.796 36.959 38.460 -1.174 0.000 0.981 361 Y HN 0.268 nan 8.280 nan 0.000 0.507 362 R N -0.219 120.205 120.500 -0.127 0.000 2.105 362 R HA -0.151 4.291 4.340 0.170 0.000 0.239 362 R C 2.413 178.825 176.300 0.187 0.000 1.135 362 R CA 1.742 57.946 56.100 0.173 0.000 0.967 362 R CB -1.697 28.716 30.300 0.188 0.000 0.861 362 R HN 0.393 nan 8.270 nan 0.000 0.442 363 S N -0.943 114.813 115.700 0.093 0.000 2.355 363 S HA -0.161 4.411 4.470 0.170 0.000 0.222 363 S C 1.957 176.668 174.600 0.185 0.000 1.031 363 S CA 1.515 59.789 58.200 0.124 0.000 0.993 363 S CB -0.539 62.684 63.200 0.037 0.000 0.859 363 S HN 0.721 nan 8.310 nan 0.000 0.453 364 Y N 1.047 121.348 120.300 0.002 0.000 2.097 364 Y HA -0.162 4.490 4.550 0.170 0.000 0.282 364 Y C 2.043 178.094 175.900 0.251 0.000 1.152 364 Y CA 2.170 60.321 58.100 0.085 0.000 1.136 364 Y CB -0.742 37.632 38.460 -0.144 0.000 0.975 364 Y HN 0.357 nan 8.280 nan 0.000 0.498 365 W N 0.532 121.856 121.300 0.041 0.000 2.335 365 W HA -0.181 4.581 4.660 0.170 0.000 0.311 365 W C 2.795 179.229 176.519 -0.142 0.000 1.213 365 W CA 1.677 58.951 57.345 -0.118 0.000 1.274 365 W CB -1.469 28.023 29.460 0.052 0.000 1.148 365 W HN 0.118 nan 8.180 nan 0.000 0.498 366 S N -0.502 115.343 115.700 0.242 0.000 2.359 366 S HA -0.255 4.317 4.470 0.170 0.000 0.223 366 S C 1.388 176.031 174.600 0.073 0.000 1.039 366 S CA 1.881 60.159 58.200 0.129 0.000 1.042 366 S CB -1.056 62.319 63.200 0.292 0.000 0.915 366 S HN 0.432 nan 8.310 nan 0.000 0.439 367 W N 2.514 123.797 121.300 -0.028 0.000 2.333 367 W HA -0.163 4.598 4.660 0.170 0.000 0.316 367 W C 1.979 178.408 176.519 -0.150 0.000 1.215 367 W CA 1.152 58.460 57.345 -0.063 0.000 1.278 367 W CB -0.879 28.553 29.460 -0.047 0.000 1.154 367 W HN 0.024 nan 8.180 nan 0.000 0.486 368 V N 1.494 121.085 119.914 -0.538 0.000 2.287 368 V HA -0.342 3.880 4.120 0.170 0.000 0.248 368 V C 2.459 178.241 176.094 -0.519 0.000 1.053 368 V CA 2.196 64.009 62.300 -0.811 0.000 1.027 368 V CB -1.127 30.258 31.823 -0.731 0.000 0.646 368 V HN 0.277 nan 8.190 nan 0.000 0.447 369 L N -0.962 120.058 121.223 -0.339 0.000 2.056 369 L HA -0.166 4.276 4.340 0.170 0.000 0.207 369 L C 2.399 179.122 176.870 -0.245 0.000 1.078 369 L CA 1.431 56.116 54.840 -0.259 0.000 0.749 369 L CB -0.501 41.437 42.059 -0.202 0.000 0.901 369 L HN 0.296 nan 8.230 nan 0.000 0.433 370 L N -0.750 120.327 121.223 -0.243 0.000 2.056 370 L HA -0.162 4.279 4.340 0.170 0.000 0.207 370 L C 2.735 179.489 176.870 -0.193 0.000 1.078 370 L CA 0.916 55.639 54.840 -0.196 0.000 0.749 370 L CB -0.494 41.469 42.059 -0.159 0.000 0.901 370 L HN 0.241 nan 8.230 nan 0.000 0.433 371 E N 0.138 120.157 120.200 -0.302 0.000 2.110 371 E HA -0.194 4.258 4.350 0.170 0.000 0.193 371 E C 1.815 178.279 176.600 -0.227 0.000 0.988 371 E CA 0.954 57.180 56.400 -0.290 0.000 0.804 371 E CB -0.343 29.052 29.700 -0.510 0.000 0.745 371 E HN 0.520 nan 8.360 nan 0.000 0.458 372 N N 0.379 118.928 118.700 -0.251 0.000 2.396 372 N HA -0.045 4.797 4.740 0.170 0.000 0.180 372 N C 1.564 176.993 175.510 -0.135 0.000 1.028 372 N CA 0.420 53.358 53.050 -0.187 0.000 0.893 372 N CB 0.172 38.539 38.487 -0.199 0.000 0.967 372 N HN 0.186 nan 8.380 nan 0.000 0.440 373 L N 0.451 121.595 121.223 -0.132 0.000 2.611 373 L HA 0.132 4.574 4.340 0.170 0.000 0.229 373 L C 1.229 178.056 176.870 -0.071 0.000 1.137 373 L CA -0.128 54.654 54.840 -0.096 0.000 0.901 373 L CB -0.073 41.925 42.059 -0.101 0.000 1.098 373 L HN 0.069 nan 8.230 nan 0.000 0.456 383 K N 0.724 121.101 120.400 -0.038 0.000 2.152 383 K HA -0.187 4.235 4.320 0.170 0.000 0.206 383 K C 1.393 177.969 176.600 -0.040 0.000 1.048 383 K CA 2.302 58.568 56.287 -0.036 0.000 0.933 383 K CB -0.753 31.735 32.500 -0.020 0.000 0.721 383 K HN 0.366 nan 8.250 nan 0.000 0.447 384 D N 0.449 120.825 120.400 -0.040 0.000 2.084 384 D HA -0.050 4.692 4.640 0.170 0.000 0.196 384 D C 1.995 178.260 176.300 -0.059 0.000 0.985 384 D CA 1.083 55.057 54.000 -0.043 0.000 0.826 384 D CB -0.144 40.632 40.800 -0.040 0.000 0.978 384 D HN 0.378 nan 8.370 nan 0.000 0.456 385 L N 0.515 121.693 121.223 -0.075 0.000 2.079 385 L HA -0.178 4.263 4.340 0.170 0.000 0.210 385 L C 2.558 179.364 176.870 -0.106 0.000 1.081 385 L CA 0.950 55.729 54.840 -0.102 0.000 0.752 385 L CB -0.348 41.638 42.059 -0.121 0.000 0.896 385 L HN 0.012 nan 8.230 nan 0.000 0.433 386 S N -0.608 115.035 115.700 -0.094 0.000 2.368 386 S HA -0.269 4.303 4.470 0.170 0.000 0.225 386 S C 2.265 176.833 174.600 -0.053 0.000 1.030 386 S CA 1.752 59.901 58.200 -0.086 0.000 0.999 386 S CB -0.101 63.054 63.200 -0.076 0.000 0.844 386 S HN 0.506 nan 8.310 nan 0.000 0.459 387 Q N 0.489 120.264 119.800 -0.042 0.000 2.119 387 Q HA 0.083 4.525 4.340 0.170 0.000 0.201 387 Q C 2.096 178.081 176.000 -0.025 0.000 0.972 387 Q CA 1.827 57.616 55.803 -0.024 0.000 0.847 387 Q CB -0.870 27.856 28.738 -0.020 0.000 0.903 387 Q HN 0.842 nan 8.270 nan 0.000 0.433 388 M N 0.795 120.368 119.600 -0.045 0.000 2.319 388 M HA -0.042 4.540 4.480 0.170 0.000 0.265 388 M C 2.187 178.453 176.300 -0.056 0.000 1.068 388 M CA 1.938 57.208 55.300 -0.051 0.000 1.118 388 M CB 0.294 32.852 32.600 -0.070 0.000 1.395 388 M HN 0.656 nan 8.290 nan 0.000 0.435 389 T N -5.190 109.321 114.554 -0.071 0.000 2.985 389 T HA 0.233 4.685 4.350 0.170 0.000 0.254 389 T C 0.962 175.645 174.700 -0.029 0.000 1.021 389 T CA 0.357 62.403 62.100 -0.090 0.000 0.957 389 T CB 0.234 68.996 68.868 -0.176 0.000 1.047 389 T HN 0.231 nan 8.240 nan 0.000 0.511 390 S N 0.403 116.116 115.700 0.021 0.000 3.270 390 S HA -0.137 4.435 4.470 0.170 0.000 0.293 390 S C 0.240 174.946 174.600 0.176 0.000 1.278 390 S CA 0.635 58.909 58.200 0.123 0.000 1.038 390 S CB -1.913 61.420 63.200 0.222 0.000 1.218 390 S HN 0.764 nan 8.310 nan 0.000 0.659 391 I N 2.669 123.217 120.570 -0.036 0.000 2.474 391 I HA 0.183 4.455 4.170 0.170 0.000 0.287 391 I C 1.269 177.321 176.117 -0.108 0.000 1.048 391 I CA -0.205 61.026 61.300 -0.113 0.000 1.383 391 I CB 0.917 38.697 38.000 -0.365 0.000 1.412 391 I HN 0.240 nan 8.210 nan 0.000 0.531 392 T N 1.712 116.209 114.554 -0.095 0.000 2.860 392 T HA 0.092 4.543 4.350 0.170 0.000 0.299 392 T C 0.796 175.386 174.700 -0.184 0.000 1.045 392 T CA -0.447 61.590 62.100 -0.105 0.000 1.071 392 T CB 1.060 69.880 68.868 -0.080 0.000 0.985 392 T HN 0.634 nan 8.240 nan 0.000 0.537 393 Q N 0.929 120.644 119.800 -0.142 0.000 2.124 393 Q HA -0.156 4.286 4.340 0.170 0.000 0.202 393 Q C 2.216 178.086 176.000 -0.217 0.000 0.977 393 Q CA 1.434 57.140 55.803 -0.162 0.000 0.850 393 Q CB -0.223 28.451 28.738 -0.106 0.000 0.901 393 Q HN 0.636 nan 8.270 nan 0.000 0.429 394 N N 0.949 119.529 118.700 -0.201 0.000 2.069 394 N HA -0.154 4.688 4.740 0.170 0.000 0.191 394 N C 1.213 176.541 175.510 -0.303 0.000 1.031 394 N CA 1.406 54.321 53.050 -0.225 0.000 0.852 394 N CB -0.296 38.095 38.487 -0.160 0.000 1.018 394 N HN 0.254 nan 8.380 nan 0.000 0.423 395 D N 0.482 120.637 120.400 -0.408 0.000 2.183 395 D HA 0.015 4.757 4.640 0.170 0.000 0.203 395 D C 2.109 177.986 176.300 -0.705 0.000 0.969 395 D CA 0.275 53.835 54.000 -0.734 0.000 0.842 395 D CB -0.090 39.969 40.800 -1.235 0.000 0.957 395 D HN 0.304 nan 8.370 nan 0.000 0.484 396 I N 0.656 120.920 120.570 -0.509 0.000 2.179 396 I HA -0.223 4.049 4.170 0.170 0.000 0.242 396 I C 2.334 178.284 176.117 -0.280 0.000 1.088 396 I CA 0.743 61.822 61.300 -0.368 0.000 1.357 396 I CB -0.103 37.731 38.000 -0.277 0.000 1.051 396 I HN -0.070 nan 8.210 nan 0.000 0.409 397 I N 0.587 120.983 120.570 -0.290 0.000 2.179 397 I HA -0.314 3.958 4.170 0.170 0.000 0.242 397 I C 2.793 178.774 176.117 -0.226 0.000 1.088 397 I CA 1.847 62.968 61.300 -0.297 0.000 1.357 397 I CB -0.401 37.306 38.000 -0.487 0.000 1.051 397 I HN 0.312 nan 8.210 nan 0.000 0.409 398 S N -0.370 115.203 115.700 -0.212 0.000 2.382 398 S HA -0.166 4.406 4.470 0.170 0.000 0.228 398 S C 1.968 176.538 174.600 -0.049 0.000 1.027 398 S CA 1.720 59.851 58.200 -0.114 0.000 0.991 398 S CB -0.922 62.229 63.200 -0.082 0.000 0.823 398 S HN 0.384 nan 8.310 nan 0.000 0.469 399 T N 3.007 117.516 114.554 -0.074 0.000 2.737 399 T HA 0.173 4.625 4.350 0.170 0.000 0.265 399 T C 1.755 176.429 174.700 -0.044 0.000 1.038 399 T CA 1.315 63.422 62.100 0.011 0.000 1.144 399 T CB -0.484 68.403 68.868 0.031 0.000 0.866 399 T HN 0.298 nan 8.240 nan 0.000 0.434 400 L N 0.803 121.968 121.223 -0.097 0.000 2.141 400 L HA -0.118 4.324 4.340 0.170 0.000 0.209 400 L C 2.885 179.717 176.870 -0.064 0.000 1.094 400 L CA 1.229 56.009 54.840 -0.101 0.000 0.763 400 L CB -0.635 41.361 42.059 -0.105 0.000 0.908 400 L HN 0.337 nan 8.230 nan 0.000 0.437 401 Q N -0.434 119.337 119.800 -0.048 0.000 2.096 401 Q HA -0.202 4.240 4.340 0.170 0.000 0.204 401 Q C 2.392 178.394 176.000 0.004 0.000 0.982 401 Q CA 1.915 57.710 55.803 -0.013 0.000 0.850 401 Q CB -0.132 28.597 28.738 -0.015 0.000 0.901 401 Q HN 0.400 nan 8.270 nan 0.000 0.422 402 S N 0.554 116.263 115.700 0.014 0.000 2.423 402 S HA -0.026 4.546 4.470 0.170 0.000 0.231 402 S C 1.640 176.259 174.600 0.032 0.000 1.014 402 S CA 0.727 58.955 58.200 0.047 0.000 0.965 402 S CB 0.034 63.288 63.200 0.090 0.000 0.785 402 S HN 0.276 nan 8.310 nan 0.000 0.495 403 L N 1.196 122.391 121.223 -0.046 0.000 2.592 403 L HA 0.197 4.639 4.340 0.170 0.000 0.227 403 L C -0.061 176.758 176.870 -0.085 0.000 1.127 403 L CA -0.153 54.596 54.840 -0.153 0.000 0.884 403 L CB -0.422 41.429 42.059 -0.347 0.000 1.065 403 L HN 0.162 nan 8.230 nan 0.000 0.457 404 N N 0.886 119.573 118.700 -0.023 0.000 2.725 404 N HA -0.228 4.614 4.740 0.170 0.000 0.251 404 N C 0.216 175.720 175.510 -0.009 0.000 1.031 404 N CA 1.105 54.157 53.050 0.005 0.000 0.720 404 N CB -1.000 37.508 38.487 0.035 0.000 0.930 404 N HN 0.438 nan 8.380 nan 0.000 0.543 405 M N -0.686 118.893 119.600 -0.036 0.000 2.692 405 M HA 0.250 4.832 4.480 0.170 0.000 0.372 405 M C -0.130 176.158 176.300 -0.020 0.000 1.192 405 M CA -0.082 55.194 55.300 -0.040 0.000 0.928 405 M CB 1.255 33.800 32.600 -0.092 0.000 1.366 405 M HN 0.005 nan 8.290 nan 0.000 0.517 406 V N 0.170 120.090 119.914 0.009 0.000 2.932 406 V HA 0.857 5.079 4.120 0.170 0.000 0.307 406 V C -1.386 174.757 176.094 0.082 0.000 1.147 406 V CA -0.335 61.993 62.300 0.047 0.000 0.951 406 V CB 2.016 33.871 31.823 0.054 0.000 1.031 406 V HN 0.229 nan 8.190 nan 0.000 0.426 407 K N 3.862 124.318 120.400 0.094 0.000 2.385 407 K HA 0.860 5.282 4.320 0.170 0.000 0.248 407 K C -1.646 175.021 176.600 0.112 0.000 0.955 407 K CA -0.416 55.925 56.287 0.089 0.000 0.816 407 K CB 1.953 34.473 32.500 0.034 0.000 1.250 407 K HN 1.033 nan 8.250 nan 0.000 0.434 414 V N 3.585 123.583 119.914 0.139 0.000 2.531 414 V HA 0.392 4.613 4.120 0.170 0.000 0.301 414 V C 0.321 176.441 176.094 0.045 0.000 1.034 414 V CA -0.728 61.607 62.300 0.059 0.000 0.865 414 V CB 1.572 33.405 31.823 0.017 0.000 0.995 414 V HN 0.581 nan 8.190 nan 0.000 0.424 415 I N 3.314 123.894 120.570 0.017 0.000 2.556 415 I HA 0.201 4.473 4.170 0.170 0.000 0.284 415 I C -0.143 175.970 176.117 -0.007 0.000 1.114 415 I CA 0.467 61.764 61.300 -0.006 0.000 1.418 415 I CB 0.450 38.433 38.000 -0.029 0.000 1.394 415 I HN 0.590 nan 8.210 nan 0.000 0.552 416 C N 6.538 125.833 119.300 -0.008 0.000 2.654 416 C HA 0.663 5.225 4.460 0.170 0.000 0.315 416 C C -0.237 174.750 174.990 -0.006 0.000 1.054 416 C CA -0.603 58.413 59.018 -0.004 0.000 1.419 416 C CB 0.243 27.986 27.740 0.005 0.000 1.889 416 C HN 0.630 nan 8.230 nan 0.000 0.447 417 V N 3.310 123.220 119.914 -0.008 0.000 3.147 417 V HA 0.782 5.004 4.120 0.170 0.000 0.299 417 V C -0.241 175.852 176.094 -0.001 0.000 1.302 417 V CA -0.070 62.229 62.300 -0.002 0.000 1.015 417 V CB 2.919 34.732 31.823 -0.017 0.000 1.086 417 V HN 0.807 nan 8.190 nan 0.000 0.437 418 T N 2.578 117.137 114.554 0.009 0.000 2.943 418 T HA 0.578 5.030 4.350 0.170 0.000 0.284 418 T C -2.085 172.618 174.700 0.005 0.000 1.015 418 T CA -1.640 60.463 62.100 0.004 0.000 1.042 418 T CB 1.518 70.390 68.868 0.006 0.000 1.055 418 T HN 0.498 nan 8.240 nan 0.000 0.500 419 P HA -0.072 nan 4.420 nan 0.000 0.216 419 P C 1.808 179.113 177.300 0.007 0.000 1.150 419 P CA 2.053 65.152 63.100 -0.001 0.000 0.843 419 P CB -0.256 31.441 31.700 -0.004 0.000 0.787 420 K N -0.278 120.126 120.400 0.007 0.000 2.097 420 K HA -0.027 4.395 4.320 0.170 0.000 0.205 420 K C 2.355 178.960 176.600 0.009 0.000 1.050 420 K CA 2.037 58.327 56.287 0.006 0.000 0.938 420 K CB -2.040 30.460 32.500 0.001 0.000 0.718 420 K HN 0.169 nan 8.250 nan 0.000 0.442 421 L N 0.397 121.633 121.223 0.022 0.000 2.046 421 L HA 0.018 4.460 4.340 0.170 0.000 0.208 421 L C 2.868 179.816 176.870 0.129 0.000 1.077 421 L CA 2.342 57.210 54.840 0.047 0.000 0.747 421 L CB -1.394 40.711 42.059 0.077 0.000 0.896 421 L HN 0.335 nan 8.230 nan 0.000 0.432 422 V N 0.473 120.444 119.914 0.095 0.000 2.343 422 V HA -0.229 3.993 4.120 0.170 0.000 0.247 422 V C 3.213 179.356 176.094 0.081 0.000 1.051 422 V CA 2.353 64.704 62.300 0.086 0.000 1.036 422 V CB -1.202 30.627 31.823 0.009 0.000 0.654 422 V HN 0.838 nan 8.190 nan 0.000 0.451 423 E N 0.210 120.438 120.200 0.046 0.000 2.077 423 E HA -0.269 4.183 4.350 0.170 0.000 0.193 423 E C 2.186 178.810 176.600 0.041 0.000 0.989 423 E CA 2.037 58.461 56.400 0.040 0.000 0.800 423 E CB -1.017 28.697 29.700 0.023 0.000 0.746 423 E HN 0.808 nan 8.360 nan 0.000 0.452 424 E N 0.366 120.570 120.200 0.007 0.000 2.085 424 E HA -0.249 4.203 4.350 0.170 0.000 0.194 424 E C 1.957 178.537 176.600 -0.033 0.000 0.994 424 E CA 1.637 58.010 56.400 -0.045 0.000 0.801 424 E CB -0.964 28.660 29.700 -0.126 0.000 0.743 424 E HN 0.913 nan 8.360 nan 0.000 0.453 425 H N -0.263 118.838 119.070 0.052 0.000 2.353 425 H HA 0.142 4.800 4.556 0.170 0.000 0.300 425 H C 2.310 177.734 175.328 0.160 0.000 1.090 425 H CA 1.535 57.642 56.048 0.099 0.000 1.327 425 H CB 0.016 29.733 29.762 -0.075 0.000 1.383 425 H HN 0.290 nan 8.280 nan 0.000 0.508 426 L N 0.361 121.715 121.223 0.218 0.000 2.275 426 L HA -0.128 4.314 4.340 0.170 0.000 0.215 426 L C 1.991 178.956 176.870 0.159 0.000 1.119 426 L CA 0.979 55.938 54.840 0.197 0.000 0.790 426 L CB -0.136 42.007 42.059 0.141 0.000 0.919 426 L HN 0.242 nan 8.230 nan 0.000 0.443 427 K N -0.121 120.349 120.400 0.116 0.000 2.288 427 K HA -0.032 4.390 4.320 0.170 0.000 0.201 427 K C 1.170 177.820 176.600 0.083 0.000 1.048 427 K CA 0.522 56.858 56.287 0.081 0.000 0.956 427 K CB 0.039 32.567 32.500 0.047 0.000 0.746 427 K HN 0.347 nan 8.250 nan 0.000 0.461 428 S N -0.204 115.567 115.700 0.119 0.000 2.603 428 S HA 0.264 4.836 4.470 0.170 0.000 0.268 428 S C 1.031 175.676 174.600 0.075 0.000 1.317 428 S CA -0.286 57.973 58.200 0.099 0.000 1.012 428 S CB 1.715 65.004 63.200 0.148 0.000 0.926 428 S HN 0.166 nan 8.310 nan 0.000 0.539 429 A N 0.696 123.529 122.820 0.022 0.000 2.168 429 A HA 0.056 4.478 4.320 0.170 0.000 0.215 429 A C 1.929 179.467 177.584 -0.075 0.000 1.152 429 A CA 0.730 52.758 52.037 -0.016 0.000 0.716 429 A CB -0.682 18.303 19.000 -0.024 0.000 0.794 429 A HN 0.790 nan 8.150 nan 0.000 0.465 430 Q N -1.775 117.947 119.800 -0.131 0.000 2.389 430 Q HA 0.070 4.512 4.340 0.170 0.000 0.204 430 Q C -0.492 175.069 176.000 -0.731 0.000 0.944 430 Q CA 0.919 56.465 55.803 -0.428 0.000 0.908 430 Q CB 0.004 28.414 28.738 -0.547 0.000 1.002 430 Q HN 0.779 nan 8.270 nan 0.000 0.493 431 Y N -0.285 120.067 120.300 0.087 0.000 2.614 431 Y HA 0.329 4.981 4.550 0.170 0.000 0.296 431 Y C -0.472 175.494 175.900 0.110 0.000 0.942 431 Y CA -0.898 57.269 58.100 0.111 0.000 1.111 431 Y CB 0.288 38.835 38.460 0.145 0.000 1.182 431 Y HN -0.239 nan 8.280 nan 0.000 0.624 432 K N 0.947 121.407 120.400 0.100 0.000 2.258 432 K HA 0.144 4.566 4.320 0.170 0.000 0.264 432 K C 0.324 176.858 176.600 -0.109 0.000 1.007 432 K CA -0.670 55.634 56.287 0.028 0.000 0.941 432 K CB 1.109 33.587 32.500 -0.036 0.000 0.966 432 K HN 0.191 nan 8.250 nan 0.000 0.480 433 K N 2.383 122.653 120.400 -0.217 0.000 2.485 433 K HA 0.026 4.448 4.320 0.170 0.000 0.277 433 K C -2.282 173.954 176.600 -0.606 0.000 0.990 433 K CA -1.207 54.657 56.287 -0.705 0.000 0.994 433 K CB 0.246 32.550 32.500 -0.328 0.000 0.906 433 K HN 0.189 nan 8.250 nan 0.000 0.488 434 P HA -0.022 nan 4.420 nan 0.000 0.265 434 P C -2.162 174.961 177.300 -0.295 0.000 1.193 434 P CA -1.006 61.817 63.100 -0.461 0.000 0.765 434 P CB 0.401 31.823 31.700 -0.464 0.000 0.823 435 P HA -0.031 nan 4.420 nan 0.000 0.223 435 P C 0.091 177.337 177.300 -0.090 0.000 1.151 435 P CA 1.431 64.451 63.100 -0.134 0.000 0.787 435 P CB 0.339 31.959 31.700 -0.134 0.000 0.788 436 I N 0.218 120.751 120.570 -0.060 0.000 2.439 436 I HA 0.247 4.519 4.170 0.170 0.000 0.285 436 I C 0.206 176.433 176.117 0.183 0.000 1.021 436 I CA -0.685 60.649 61.300 0.056 0.000 1.091 436 I CB 2.052 40.069 38.000 0.028 0.000 1.242 436 I HN -0.175 nan 8.210 nan 0.000 0.439 437 T N 2.273 116.958 114.554 0.219 0.000 2.932 437 T HA 0.642 5.094 4.350 0.170 0.000 0.289 437 T C -0.277 174.652 174.700 0.382 0.000 1.039 437 T CA -0.809 61.438 62.100 0.245 0.000 1.024 437 T CB 2.078 71.053 68.868 0.179 0.000 1.090 437 T HN 0.142 nan 8.240 nan 0.000 0.496 438 V N 2.474 122.537 119.914 0.248 0.000 2.455 438 V HA 0.284 4.506 4.120 0.170 0.000 0.273 438 V C 0.170 176.437 176.094 0.288 0.000 1.045 438 V CA -0.420 62.000 62.300 0.200 0.000 0.976 438 V CB 0.780 32.521 31.823 -0.138 0.000 0.993 438 V HN 0.960 nan 8.190 nan 0.000 0.475 439 D N 3.540 124.215 120.400 0.459 0.000 2.359 439 D HA 0.220 4.962 4.640 0.170 0.000 0.230 439 D C 1.172 177.672 176.300 0.333 0.000 1.118 439 D CA -0.094 54.111 54.000 0.341 0.000 0.844 439 D CB 1.714 42.691 40.800 0.294 0.000 1.059 439 D HN 0.463 nan 8.370 nan 0.000 0.493 440 S N 1.991 117.814 115.700 0.204 0.000 2.402 440 S HA -0.153 4.418 4.470 0.170 0.000 0.233 440 S C 1.826 176.520 174.600 0.157 0.000 1.030 440 S CA 1.238 59.533 58.200 0.158 0.000 1.003 440 S CB -0.163 63.096 63.200 0.099 0.000 0.813 440 S HN 0.634 nan 8.310 nan 0.000 0.477 441 V N -2.134 117.862 119.914 0.135 0.000 3.620 441 V HA 0.246 4.468 4.120 0.170 0.000 0.286 441 V C 0.778 176.918 176.094 0.076 0.000 1.288 441 V CA 0.052 62.410 62.300 0.097 0.000 1.178 441 V CB -1.088 30.778 31.823 0.073 0.000 0.986 441 V HN 0.506 nan 8.190 nan 0.000 0.431 442 C N 0.054 119.411 119.300 0.094 0.000 3.243 442 C HA 0.587 5.149 4.460 0.170 0.000 0.286 442 C C 0.162 175.151 174.990 -0.002 0.000 1.373 442 C CA -0.475 58.506 59.018 -0.062 0.000 1.749 442 C CB -0.437 27.130 27.740 -0.288 0.000 2.313 442 C HN 0.600 nan 8.230 nan 0.000 0.644 443 L N 1.779 123.146 121.223 0.240 0.000 2.317 443 L HA 0.497 4.939 4.340 0.170 0.000 0.281 443 L C -0.146 176.877 176.870 0.255 0.000 1.024 443 L CA -0.034 55.029 54.840 0.373 0.000 0.810 443 L CB 0.635 42.906 42.059 0.355 0.000 1.240 443 L HN 0.013 nan 8.230 nan 0.000 0.427 444 K N 4.762 125.333 120.400 0.286 0.000 2.478 444 K HA 0.343 4.765 4.320 0.170 0.000 0.236 444 K C -2.146 174.672 176.600 0.362 0.000 1.021 444 K CA -0.440 55.992 56.287 0.240 0.000 1.010 444 K CB 0.501 33.103 32.500 0.171 0.000 1.331 444 K HN 0.688 nan 8.250 nan 0.000 0.470 445 W N 2.767 124.125 121.300 0.096 0.000 3.624 445 W HA 0.499 5.261 4.660 0.170 0.000 0.312 445 W C -1.958 174.597 176.519 0.061 0.000 1.203 445 W CA -0.106 57.294 57.345 0.093 0.000 1.225 445 W CB 1.682 31.203 29.460 0.102 0.000 1.321 445 W HN 0.495 nan 8.180 nan 0.000 0.506 446 A N 5.990 128.442 122.820 -0.613 0.000 2.435 446 A HA 0.891 5.313 4.320 0.170 0.000 0.304 446 A C -2.578 174.239 177.584 -1.278 0.000 1.064 446 A CA -1.420 50.231 52.037 -0.644 0.000 0.727 446 A CB 1.138 19.952 19.000 -0.310 0.000 1.284 446 A HN 0.372 nan 8.150 nan 0.000 0.415 447 P HA 0.000 nan 4.420 nan 0.000 0.216 447 P CA 0.000 62.721 63.100 -0.632 0.000 0.800 447 P CB 0.000 31.593 31.700 -0.179 0.000 0.726