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 3hym_1_H DATA FIRST_RESID 228 DATA SEQUENCE QENLDVVVSL AERHYYNCDF KXCYKLTSVV XEKDPFHASC LPVHIGTLVE DATA SEQUENCE LNKANELFYL SHKLVDLYPS NPVSWFAVGC YYLXVGHKNE HARRYLSKAT DATA SEQUENCE TLEKTYGPAW IAYGHSFAVE SEHDQAXAAY FTAAQLXKGC HLPXLYIGLE DATA SEQUENCE YGLTNNSKLA ERFFSQALSI APEDPFVXHE VGVVAFQNGE WKTAEKWFLD DATA SEQUENCE ALEKIKAIGN EVTVDKWEPL LNNLGHVCRK LKKYAEALDY HRQALVLIPQ DATA SEQUENCE NASTYSAIGY IHSLXGNFEN AVDYFHTALG LRRDDTFSVT XLGHCIEXYI DATA SEQUENCE GD 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 228 Q HA 0.000 nan 4.340 nan 0.000 0.214 228 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 228 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 228 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 229 E N 1.433 121.631 120.200 -0.004 0.000 2.593 229 E HA 0.265 4.615 4.350 -0.000 0.000 0.362 229 E C -1.884 174.710 176.600 -0.011 0.000 0.962 229 E CA -0.457 55.937 56.400 -0.010 0.000 0.760 229 E CB 0.980 30.671 29.700 -0.016 0.000 1.521 229 E HN 0.736 nan 8.360 nan 0.000 0.384 230 N N 3.878 122.572 118.700 -0.010 0.000 2.422 230 N HA 0.218 4.958 4.740 -0.000 0.000 0.266 230 N C 0.404 175.901 175.510 -0.021 0.000 1.007 230 N CA -0.334 52.711 53.050 -0.008 0.000 0.941 230 N CB 0.740 39.226 38.487 -0.001 0.000 1.115 230 N HN 0.396 nan 8.380 nan 0.000 0.492 231 L N 0.467 121.672 121.223 -0.031 0.000 2.781 231 L HA 0.562 4.902 4.340 -0.000 0.000 0.245 231 L C 0.952 177.785 176.870 -0.061 0.000 1.118 231 L CA 0.280 55.084 54.840 -0.061 0.000 0.918 231 L CB -0.330 41.664 42.059 -0.108 0.000 1.246 231 L HN 0.212 nan 8.230 nan 0.000 0.526 232 D N 1.225 121.614 120.400 -0.018 0.000 2.315 232 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 232 D C 2.165 178.468 176.300 0.005 0.000 0.977 232 D CA 1.313 55.321 54.000 0.012 0.000 0.894 232 D CB 0.147 40.980 40.800 0.056 0.000 0.910 232 D HN 0.333 nan 8.370 nan 0.000 0.490 233 V N -0.089 119.822 119.914 -0.004 0.000 2.809 233 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 233 V C 2.513 178.607 176.094 -0.001 0.000 1.080 233 V CA 0.575 62.876 62.300 0.003 0.000 1.102 233 V CB -0.142 31.683 31.823 0.002 0.000 0.705 233 V HN 0.068 nan 8.190 nan 0.000 0.475 234 V N 0.554 120.453 119.914 -0.025 0.000 2.307 234 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 234 V C 2.380 178.465 176.094 -0.015 0.000 1.045 234 V CA 2.013 64.294 62.300 -0.032 0.000 1.024 234 V CB -0.342 31.434 31.823 -0.077 0.000 0.651 234 V HN 0.493 nan 8.190 nan 0.000 0.449 235 V N 0.902 120.795 119.914 -0.034 0.000 3.186 235 V HA -0.159 3.961 4.120 -0.000 0.000 0.270 235 V C 2.426 178.548 176.094 0.046 0.000 1.149 235 V CA 1.699 63.995 62.300 -0.006 0.000 1.160 235 V CB -1.320 30.495 31.823 -0.013 0.000 0.758 235 V HN 0.710 nan 8.190 nan 0.000 0.516 236 S N 0.314 116.040 115.700 0.044 0.000 2.404 236 S HA 0.061 4.531 4.470 -0.000 0.000 0.223 236 S C 1.849 176.497 174.600 0.081 0.000 1.040 236 S CA 0.643 58.873 58.200 0.051 0.000 0.957 236 S CB -0.355 62.865 63.200 0.034 0.000 0.826 236 S HN 0.508 nan 8.310 nan 0.000 0.491 237 L N 1.432 122.711 121.223 0.094 0.000 2.109 237 L HA 0.128 4.468 4.340 -0.000 0.000 0.207 237 L C 3.224 180.255 176.870 0.268 0.000 1.086 237 L CA 1.010 55.954 54.840 0.174 0.000 0.760 237 L CB -0.958 41.186 42.059 0.141 0.000 0.910 237 L HN 0.468 nan 8.230 nan 0.000 0.437 238 A N 0.340 123.249 122.820 0.149 0.000 1.908 238 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 238 A C 2.186 179.926 177.584 0.260 0.000 1.181 238 A CA 1.684 53.812 52.037 0.151 0.000 0.627 238 A CB -0.374 18.664 19.000 0.062 0.000 0.818 238 A HN 0.455 nan 8.150 nan 0.000 0.445 239 E N -0.877 119.459 120.200 0.226 0.000 2.072 239 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 239 E C 2.592 179.389 176.600 0.329 0.000 0.982 239 E CA 1.070 57.648 56.400 0.297 0.000 0.803 239 E CB -0.261 29.545 29.700 0.177 0.000 0.755 239 E HN 0.617 nan 8.360 nan 0.000 0.453 240 R N 0.956 121.580 120.500 0.206 0.000 2.170 240 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 240 R C 1.603 177.956 176.300 0.089 0.000 1.145 240 R CA 2.098 58.259 56.100 0.101 0.000 0.984 240 R CB -1.434 28.882 30.300 0.027 0.000 0.869 240 R HN 0.328 nan 8.270 nan 0.000 0.455 241 H N -2.786 116.398 119.070 0.190 0.000 2.520 241 H HA 0.182 4.738 4.556 -0.000 0.000 0.279 241 H C 1.657 177.117 175.328 0.221 0.000 0.990 241 H CA 0.998 57.142 56.048 0.160 0.000 1.288 241 H CB -0.082 29.768 29.762 0.147 0.000 1.446 241 H HN 0.620 nan 8.280 nan 0.000 0.538 242 Y N -0.231 120.295 120.300 0.376 0.000 2.163 242 Y HA -0.297 4.252 4.550 -0.000 0.000 0.288 242 Y C 1.585 177.697 175.900 0.352 0.000 1.136 242 Y CA 1.460 59.828 58.100 0.446 0.000 1.147 242 Y CB -0.169 38.594 38.460 0.504 0.000 0.987 242 Y HN 0.163 nan 8.280 nan 0.000 0.509 243 Y N 0.115 120.541 120.300 0.211 0.000 2.163 243 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 243 Y C 2.012 177.907 175.900 -0.009 0.000 1.136 243 Y CA 1.253 59.439 58.100 0.143 0.000 1.147 243 Y CB -0.364 38.229 38.460 0.221 0.000 0.987 243 Y HN 0.139 nan 8.280 nan 0.000 0.509 244 N N -1.028 117.729 118.700 0.095 0.000 2.550 244 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 244 N C 0.109 175.490 175.510 -0.214 0.000 1.110 244 N CA 0.865 53.872 53.050 -0.072 0.000 0.912 244 N CB -0.335 38.091 38.487 -0.102 0.000 0.968 244 N HN 0.277 nan 8.380 nan 0.000 0.448 245 C N 0.583 119.692 119.300 -0.317 0.000 4.588 245 C HA -0.179 4.281 4.460 -0.000 0.000 0.295 245 C C -0.068 174.500 174.990 -0.704 0.000 1.316 245 C CA -0.329 58.258 59.018 -0.719 0.000 2.041 245 C CB -2.366 24.986 27.740 -0.647 0.000 1.224 245 C HN 0.487 nan 8.230 nan 0.000 0.779 246 D N -0.447 119.719 120.400 -0.390 0.000 2.493 246 D HA 0.538 5.178 4.640 -0.000 0.000 0.235 246 D C 0.565 176.855 176.300 -0.017 0.000 1.117 246 D CA -0.506 53.392 54.000 -0.170 0.000 0.930 246 D CB 0.088 40.928 40.800 0.067 0.000 1.010 246 D HN 0.258 nan 8.370 nan 0.000 0.514 247 F N 1.840 121.882 119.950 0.154 0.000 2.187 247 F HA 0.114 4.641 4.527 -0.000 0.000 0.295 247 F C 1.877 177.786 175.800 0.182 0.000 1.091 247 F CA 0.230 58.352 58.000 0.204 0.000 1.308 247 F CB -0.877 38.234 39.000 0.186 0.000 1.030 247 F HN 0.240 nan 8.300 nan 0.000 0.487 251 Y N 3.738 124.133 120.300 0.159 0.000 2.163 251 Y HA -0.020 4.530 4.550 -0.000 0.000 0.288 251 Y C 2.216 178.174 175.900 0.097 0.000 1.136 251 Y CA 2.597 60.792 58.100 0.159 0.000 1.147 251 Y CB -0.092 38.459 38.460 0.151 0.000 0.987 251 Y HN 0.498 nan 8.280 nan 0.000 0.509 252 K N -0.169 120.327 120.400 0.159 0.000 2.365 252 K HA -0.039 4.281 4.320 -0.000 0.000 0.199 252 K C 1.758 178.303 176.600 -0.092 0.000 1.045 252 K CA 1.349 57.648 56.287 0.019 0.000 0.962 252 K CB -0.315 32.261 32.500 0.127 0.000 0.759 252 K HN 0.388 nan 8.250 nan 0.000 0.469 253 L N 2.071 123.244 121.223 -0.085 0.000 2.131 253 L HA -0.111 4.228 4.340 -0.000 0.000 0.206 253 L C 2.708 179.492 176.870 -0.143 0.000 1.087 253 L CA 1.565 56.342 54.840 -0.106 0.000 0.767 253 L CB -0.613 41.386 42.059 -0.100 0.000 0.917 253 L HN 0.396 nan 8.230 nan 0.000 0.441 254 T N -3.394 111.061 114.554 -0.165 0.000 2.735 254 T HA -0.143 4.207 4.350 -0.000 0.000 0.256 254 T C 2.010 176.452 174.700 -0.429 0.000 1.042 254 T CA 1.067 63.027 62.100 -0.233 0.000 1.147 254 T CB -0.802 68.012 68.868 -0.090 0.000 0.865 254 T HN 0.350 nan 8.240 nan 0.000 0.421 255 S N 1.570 116.935 115.700 -0.558 0.000 2.462 255 S HA -0.090 4.379 4.470 -0.000 0.000 0.243 255 S C 1.976 176.379 174.600 -0.327 0.000 1.003 255 S CA 0.888 58.759 58.200 -0.547 0.000 0.970 255 S CB -1.196 61.698 63.200 -0.509 0.000 0.762 255 S HN 0.374 nan 8.310 nan 0.000 0.510 256 V N 1.436 121.194 119.914 -0.260 0.000 2.283 256 V HA -0.052 4.067 4.120 -0.000 0.000 0.243 256 V C 1.804 177.778 176.094 -0.199 0.000 1.039 256 V CA 0.983 63.173 62.300 -0.184 0.000 1.016 256 V CB -0.712 31.026 31.823 -0.141 0.000 0.650 256 V HN 0.419 nan 8.190 nan 0.000 0.449 260 K N 0.508 120.830 120.400 -0.129 0.000 2.099 260 K HA 0.227 4.547 4.320 -0.000 0.000 0.203 260 K C 0.390 176.908 176.600 -0.138 0.000 1.047 260 K CA 1.429 57.648 56.287 -0.114 0.000 0.963 260 K CB -0.060 32.370 32.500 -0.115 0.000 0.759 260 K HN 0.095 nan 8.250 nan 0.000 0.451 261 D N -1.264 119.017 120.400 -0.199 0.000 2.323 261 D HA 0.319 4.959 4.640 -0.000 0.000 0.242 261 D C -2.491 173.607 176.300 -0.335 0.000 1.347 261 D CA -1.854 51.956 54.000 -0.315 0.000 0.988 261 D CB 1.933 42.547 40.800 -0.309 0.000 1.314 261 D HN -0.059 nan 8.370 nan 0.000 0.564 262 P HA 0.003 nan 4.420 nan 0.000 0.214 262 P C 1.112 178.340 177.300 -0.120 0.000 1.162 262 P CA 0.651 63.669 63.100 -0.137 0.000 0.874 262 P CB -0.207 31.488 31.700 -0.008 0.000 0.784 263 F N -1.925 117.960 119.950 -0.109 0.000 2.712 263 F HA 0.165 4.692 4.527 -0.000 0.000 0.297 263 F C 0.501 176.255 175.800 -0.076 0.000 1.278 263 F CA -0.735 57.150 58.000 -0.192 0.000 1.441 263 F CB -2.198 36.536 39.000 -0.444 0.000 1.063 263 F HN -0.059 nan 8.300 nan 0.000 0.511 264 H N 1.418 120.334 119.070 -0.257 0.000 3.215 264 H HA 0.365 4.921 4.556 -0.000 0.000 0.253 264 H C 1.421 176.731 175.328 -0.030 0.000 1.102 264 H CA -0.140 55.808 56.048 -0.167 0.000 1.482 264 H CB 0.954 30.614 29.762 -0.170 0.000 1.542 264 H HN 0.411 nan 8.280 nan 0.000 0.498 265 A N 3.113 125.861 122.820 -0.120 0.000 2.032 265 A HA -0.212 4.107 4.320 -0.000 0.000 0.221 265 A C 2.280 179.902 177.584 0.063 0.000 1.165 265 A CA 1.832 53.865 52.037 -0.006 0.000 0.645 265 A CB -0.439 18.547 19.000 -0.023 0.000 0.807 265 A HN 0.725 nan 8.150 nan 0.000 0.453 266 S N -2.799 112.922 115.700 0.035 0.000 2.517 266 S HA -0.015 4.455 4.470 -0.000 0.000 0.214 266 S C 1.670 176.399 174.600 0.214 0.000 0.991 266 S CA 0.614 58.894 58.200 0.134 0.000 0.906 266 S CB -0.656 62.609 63.200 0.108 0.000 0.789 266 S HN 0.621 nan 8.310 nan 0.000 0.513 267 C N 1.076 120.560 119.300 0.307 0.000 2.520 267 C HA 0.408 4.868 4.460 -0.000 0.000 0.291 267 C C 2.389 177.461 174.990 0.137 0.000 1.364 267 C CA -0.004 59.122 59.018 0.179 0.000 1.781 267 C CB -1.459 26.317 27.740 0.061 0.000 2.171 267 C HN 0.643 nan 8.230 nan 0.000 0.516 268 L N 1.576 122.893 121.223 0.158 0.000 2.089 268 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 268 L C -0.659 176.340 176.870 0.215 0.000 1.079 268 L CA 1.841 56.789 54.840 0.181 0.000 0.758 268 L CB -1.626 40.536 42.059 0.170 0.000 0.891 268 L HN 0.295 nan 8.230 nan 0.000 0.433 269 P HA -0.125 nan 4.420 nan 0.000 0.219 269 P C 1.689 179.050 177.300 0.101 0.000 1.146 269 P CA 1.120 64.345 63.100 0.208 0.000 0.808 269 P CB 0.109 31.849 31.700 0.066 0.000 0.779 270 V N -1.751 118.177 119.914 0.023 0.000 2.500 270 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 270 V C 2.385 178.443 176.094 -0.060 0.000 1.039 270 V CA 1.471 63.682 62.300 -0.148 0.000 1.053 270 V CB -1.456 30.319 31.823 -0.080 0.000 0.695 270 V HN 0.092 nan 8.190 nan 0.000 0.463 271 H N 0.505 119.548 119.070 -0.045 0.000 2.387 271 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 271 H C 2.022 177.351 175.328 0.002 0.000 1.090 271 H CA 1.796 57.827 56.048 -0.027 0.000 1.332 271 H CB -0.148 29.588 29.762 -0.042 0.000 1.386 271 H HN 0.342 nan 8.280 nan 0.000 0.516 272 I N -0.570 119.980 120.570 -0.032 0.000 2.252 272 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 272 I C 2.673 178.727 176.117 -0.105 0.000 1.102 272 I CA 1.132 62.376 61.300 -0.092 0.000 1.385 272 I CB -0.647 37.360 38.000 0.012 0.000 1.064 272 I HN 0.434 nan 8.210 nan 0.000 0.414 273 G N 0.816 109.581 108.800 -0.059 0.000 2.421 273 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.216 273 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.216 273 G C 1.734 176.601 174.900 -0.056 0.000 1.171 273 G CA 1.550 46.621 45.100 -0.047 0.000 0.775 273 G HN 0.454 nan 8.290 nan 0.000 0.543 274 T N -0.706 113.810 114.554 -0.064 0.000 2.995 274 T HA 0.138 4.488 4.350 -0.000 0.000 0.269 274 T C 2.331 176.994 174.700 -0.061 0.000 1.091 274 T CA 0.573 62.651 62.100 -0.036 0.000 1.128 274 T CB -0.153 68.840 68.868 0.208 0.000 0.891 274 T HN 0.162 nan 8.240 nan 0.000 0.492 275 L N 0.424 121.591 121.223 -0.094 0.000 2.093 275 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 275 L C 2.862 179.674 176.870 -0.096 0.000 1.085 275 L CA 0.890 55.676 54.840 -0.090 0.000 0.755 275 L CB -0.517 41.444 42.059 -0.163 0.000 0.904 275 L HN 0.239 nan 8.230 nan 0.000 0.435 276 V N -0.319 119.521 119.914 -0.123 0.000 2.307 276 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 276 V C 2.333 178.336 176.094 -0.152 0.000 1.045 276 V CA 1.486 63.710 62.300 -0.128 0.000 1.024 276 V CB -0.341 31.402 31.823 -0.132 0.000 0.651 276 V HN 0.422 nan 8.190 nan 0.000 0.449 277 E N -0.194 119.859 120.200 -0.246 0.000 2.418 277 E HA -0.005 4.345 4.350 -0.000 0.000 0.197 277 E C 1.777 178.280 176.600 -0.161 0.000 1.026 277 E CA 0.673 56.863 56.400 -0.350 0.000 0.862 277 E CB 0.112 29.152 29.700 -1.101 0.000 0.799 277 E HN 0.505 nan 8.360 nan 0.000 0.518 278 L N -0.214 120.942 121.223 -0.110 0.000 2.693 278 L HA 0.143 4.483 4.340 -0.000 0.000 0.235 278 L C -0.130 176.710 176.870 -0.050 0.000 1.127 278 L CA -0.127 54.685 54.840 -0.047 0.000 0.914 278 L CB -0.052 41.968 42.059 -0.065 0.000 1.193 278 L HN -0.002 nan 8.230 nan 0.000 0.502 279 N N 0.530 119.195 118.700 -0.059 0.000 2.741 279 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 279 N C 0.166 175.651 175.510 -0.042 0.000 1.115 279 N CA 0.652 53.672 53.050 -0.051 0.000 0.724 279 N CB -1.171 37.294 38.487 -0.035 0.000 1.090 279 N HN 0.069 nan 8.380 nan 0.000 0.558 280 K N 0.383 120.760 120.400 -0.039 0.000 2.652 280 K HA 0.275 4.595 4.320 -0.000 0.000 0.239 280 K C 1.373 177.979 176.600 0.009 0.000 1.235 280 K CA 0.501 56.781 56.287 -0.011 0.000 1.191 280 K CB -0.601 31.903 32.500 0.006 0.000 1.348 280 K HN 0.411 nan 8.250 nan 0.000 0.239 281 A N 1.410 124.228 122.820 -0.004 0.000 1.908 281 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 281 A C 1.593 179.192 177.584 0.026 0.000 1.181 281 A CA 1.961 54.009 52.037 0.018 0.000 0.627 281 A CB -0.399 18.573 19.000 -0.048 0.000 0.818 281 A HN 0.608 nan 8.150 nan 0.000 0.445 282 N N 0.190 118.890 118.700 -0.000 0.000 2.004 282 N HA -0.160 4.580 4.740 -0.000 0.000 0.196 282 N C 1.666 177.190 175.510 0.024 0.000 1.064 282 N CA 1.720 54.761 53.050 -0.014 0.000 0.855 282 N CB -0.510 38.070 38.487 0.155 0.000 1.056 282 N HN 0.597 nan 8.380 nan 0.000 0.423 283 E N 0.017 120.330 120.200 0.189 0.000 2.086 283 E HA -0.254 4.096 4.350 -0.000 0.000 0.205 283 E C 1.944 178.613 176.600 0.115 0.000 1.027 283 E CA 1.331 57.872 56.400 0.236 0.000 0.830 283 E CB -0.370 29.438 29.700 0.181 0.000 0.751 283 E HN 0.213 nan 8.360 nan 0.000 0.456 284 L N 0.570 121.811 121.223 0.030 0.000 2.141 284 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 284 L C 2.101 178.883 176.870 -0.146 0.000 1.094 284 L CA 1.323 56.137 54.840 -0.043 0.000 0.763 284 L CB -0.472 41.577 42.059 -0.017 0.000 0.908 284 L HN 0.057 nan 8.230 nan 0.000 0.437 285 F N -0.349 119.374 119.950 -0.378 0.000 2.069 285 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 285 F C 2.051 177.595 175.800 -0.426 0.000 1.113 285 F CA 1.879 59.459 58.000 -0.700 0.000 1.214 285 F CB -0.849 37.740 39.000 -0.685 0.000 0.978 285 F HN 0.181 nan 8.300 nan 0.000 0.474 286 Y N -0.065 120.093 120.300 -0.237 0.000 2.089 286 Y HA -0.170 4.379 4.550 -0.000 0.000 0.282 286 Y C 2.368 178.132 175.900 -0.227 0.000 1.139 286 Y CA 1.501 59.429 58.100 -0.287 0.000 1.123 286 Y CB -1.578 36.806 38.460 -0.127 0.000 0.980 286 Y HN 0.193 nan 8.280 nan 0.000 0.493 287 L N 0.093 121.322 121.223 0.011 0.000 1.971 287 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 287 L C 2.652 179.423 176.870 -0.166 0.000 1.072 287 L CA 2.426 57.240 54.840 -0.043 0.000 0.758 287 L CB -1.363 40.693 42.059 -0.005 0.000 0.889 287 L HN 0.319 nan 8.230 nan 0.000 0.433 288 S N -1.572 113.956 115.700 -0.288 0.000 2.392 288 S HA -0.324 4.146 4.470 -0.000 0.000 0.232 288 S C 1.891 176.139 174.600 -0.586 0.000 1.041 288 S CA 2.096 60.019 58.200 -0.462 0.000 1.026 288 S CB -0.692 62.136 63.200 -0.621 0.000 0.845 288 S HN 0.803 nan 8.310 nan 0.000 0.465 289 H N 0.249 119.093 119.070 -0.377 0.000 2.476 289 H HA 0.335 4.891 4.556 -0.000 0.000 0.292 289 H C 2.558 177.726 175.328 -0.267 0.000 1.019 289 H CA 1.131 56.959 56.048 -0.367 0.000 1.330 289 H CB -0.201 29.287 29.762 -0.457 0.000 1.451 289 H HN 0.512 nan 8.280 nan 0.000 0.535 290 K N 1.444 121.784 120.400 -0.101 0.000 2.283 290 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 290 K C 1.835 178.390 176.600 -0.076 0.000 1.048 290 K CA 1.058 57.302 56.287 -0.073 0.000 0.948 290 K CB -0.934 31.540 32.500 -0.044 0.000 0.742 290 K HN 0.280 nan 8.250 nan 0.000 0.458 291 L N 0.230 121.379 121.223 -0.123 0.000 2.072 291 L HA -0.108 4.231 4.340 -0.000 0.000 0.205 291 L C 2.427 179.177 176.870 -0.200 0.000 1.079 291 L CA 0.864 55.629 54.840 -0.125 0.000 0.752 291 L CB -0.293 41.672 42.059 -0.157 0.000 0.906 291 L HN 0.204 nan 8.230 nan 0.000 0.436 292 V N -0.623 119.083 119.914 -0.347 0.000 2.913 292 V HA -0.222 3.897 4.120 -0.000 0.000 0.260 292 V C 1.867 177.800 176.094 -0.270 0.000 1.098 292 V CA 1.632 63.609 62.300 -0.538 0.000 1.121 292 V CB -0.597 30.831 31.823 -0.658 0.000 0.714 292 V HN 0.449 nan 8.190 nan 0.000 0.487 293 D N 1.681 121.993 120.400 -0.145 0.000 2.113 293 D HA -0.077 4.563 4.640 -0.000 0.000 0.206 293 D C 1.422 177.698 176.300 -0.041 0.000 0.979 293 D CA 1.200 55.158 54.000 -0.070 0.000 0.862 293 D CB -0.110 40.659 40.800 -0.052 0.000 1.013 293 D HN 0.450 nan 8.370 nan 0.000 0.455 294 L N -1.972 119.246 121.223 -0.009 0.000 2.783 294 L HA 0.407 4.747 4.340 -0.000 0.000 0.236 294 L C -0.798 176.095 176.870 0.037 0.000 1.225 294 L CA -0.144 54.699 54.840 0.004 0.000 1.026 294 L CB -0.453 41.627 42.059 0.035 0.000 1.314 294 L HN 0.029 nan 8.230 nan 0.000 0.489 295 Y N -0.547 119.698 120.300 -0.091 0.000 2.988 295 Y HA 0.288 4.838 4.550 -0.000 0.000 0.241 295 Y C -2.326 173.544 175.900 -0.049 0.000 0.904 295 Y CA -0.961 57.095 58.100 -0.074 0.000 1.146 295 Y CB 1.075 39.485 38.460 -0.083 0.000 1.178 295 Y HN 0.059 nan 8.280 nan 0.000 0.584 296 P HA 0.104 nan 4.420 nan 0.000 0.258 296 P C 0.654 178.258 177.300 0.508 0.000 1.559 296 P CA 0.733 64.031 63.100 0.331 0.000 0.855 296 P CB 0.209 32.079 31.700 0.284 0.000 1.594 297 S N -3.687 112.221 115.700 0.348 0.000 2.741 297 S HA 0.107 4.577 4.470 -0.000 0.000 0.245 297 S C 0.911 175.644 174.600 0.222 0.000 1.083 297 S CA -0.209 58.120 58.200 0.214 0.000 0.873 297 S CB -0.545 62.698 63.200 0.072 0.000 0.814 297 S HN 0.036 nan 8.310 nan 0.000 0.476 298 N N 3.134 122.003 118.700 0.283 0.000 2.518 298 N HA 0.298 5.038 4.740 -0.000 0.000 0.266 298 N C -2.150 173.490 175.510 0.218 0.000 1.196 298 N CA -1.475 51.674 53.050 0.166 0.000 0.947 298 N CB 1.360 39.925 38.487 0.129 0.000 1.098 298 N HN -0.026 nan 8.380 nan 0.000 0.450 299 P HA -0.059 nan 4.420 nan 0.000 0.219 299 P C 1.442 178.850 177.300 0.179 0.000 1.150 299 P CA 0.558 63.677 63.100 0.030 0.000 0.814 299 P CB 0.320 31.795 31.700 -0.375 0.000 0.787 300 V N 0.079 119.988 119.914 -0.008 0.000 2.317 300 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 300 V C 2.351 178.600 176.094 0.259 0.000 1.065 300 V CA 2.481 64.912 62.300 0.218 0.000 1.049 300 V CB -1.662 30.240 31.823 0.130 0.000 0.651 300 V HN 0.184 nan 8.190 nan 0.000 0.450 301 S N -1.829 113.941 115.700 0.117 0.000 2.400 301 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 301 S C 1.597 176.048 174.600 -0.247 0.000 1.025 301 S CA 1.456 59.566 58.200 -0.150 0.000 0.993 301 S CB -0.287 62.675 63.200 -0.397 0.000 0.808 301 S HN 0.687 nan 8.310 nan 0.000 0.478 302 W N 0.114 121.468 121.300 0.090 0.000 2.494 302 W HA 0.110 4.770 4.660 -0.000 0.000 0.286 302 W C 1.966 178.591 176.519 0.177 0.000 1.218 302 W CA -0.192 57.217 57.345 0.106 0.000 1.313 302 W CB -0.920 28.639 29.460 0.166 0.000 1.105 302 W HN 0.305 nan 8.180 nan 0.000 0.561 303 F N 2.018 122.161 119.950 0.322 0.000 2.087 303 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 303 F C 2.335 178.221 175.800 0.143 0.000 1.100 303 F CA 2.563 60.712 58.000 0.249 0.000 1.226 303 F CB -0.853 38.343 39.000 0.327 0.000 0.983 303 F HN -0.183 nan 8.300 nan 0.000 0.479 304 A N -0.514 122.303 122.820 -0.005 0.000 1.940 304 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 304 A C 2.384 179.820 177.584 -0.247 0.000 1.176 304 A CA 1.952 53.870 52.037 -0.198 0.000 0.631 304 A CB -1.471 17.452 19.000 -0.129 0.000 0.814 304 A HN 0.413 nan 8.150 nan 0.000 0.446 305 V N -0.381 119.389 119.914 -0.240 0.000 2.649 305 V HA 0.058 4.178 4.120 -0.000 0.000 0.248 305 V C 2.308 178.459 176.094 0.095 0.000 1.054 305 V CA 1.945 64.083 62.300 -0.270 0.000 1.073 305 V CB -0.693 30.771 31.823 -0.598 0.000 0.699 305 V HN 0.520 nan 8.190 nan 0.000 0.463 306 G N -0.483 108.405 108.800 0.147 0.000 2.511 306 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 306 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 306 G C 1.754 176.725 174.900 0.118 0.000 1.218 306 G CA 1.451 46.711 45.100 0.266 0.000 0.788 306 G HN 0.555 nan 8.290 nan 0.000 0.560 307 C N -0.483 118.741 119.300 -0.127 0.000 2.398 307 C HA -0.121 4.339 4.460 -0.000 0.000 0.279 307 C C 2.421 177.359 174.990 -0.088 0.000 1.250 307 C CA 0.735 59.636 59.018 -0.195 0.000 1.786 307 C CB -1.292 26.183 27.740 -0.442 0.000 2.018 307 C HN 0.554 nan 8.230 nan 0.000 0.494 308 Y N 0.139 120.329 120.300 -0.183 0.000 2.145 308 Y HA -0.201 4.348 4.550 -0.000 0.000 0.286 308 Y C 2.214 177.984 175.900 -0.217 0.000 1.145 308 Y CA 1.618 59.575 58.100 -0.238 0.000 1.148 308 Y CB -0.777 37.469 38.460 -0.358 0.000 0.981 308 Y HN 0.423 nan 8.280 nan 0.000 0.507 309 Y N 0.146 120.359 120.300 -0.145 0.000 2.373 309 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 309 Y C 1.358 177.170 175.900 -0.148 0.000 1.129 309 Y CA 0.367 58.354 58.100 -0.188 0.000 1.226 309 Y CB -0.303 38.204 38.460 0.078 0.000 1.000 309 Y HN 0.009 nan 8.280 nan 0.000 0.549 313 G N 1.164 109.833 108.800 -0.218 0.000 2.227 313 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.250 313 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.250 313 G C 0.189 175.139 174.900 0.084 0.000 0.910 313 G CA 1.271 46.339 45.100 -0.053 0.000 0.922 313 G HN 1.184 nan 8.290 nan 0.000 0.385 314 H N 1.759 120.814 119.070 -0.026 0.000 2.711 314 H HA 0.154 4.710 4.556 -0.000 0.000 0.288 314 H C 2.045 177.382 175.328 0.015 0.000 1.102 314 H CA 0.968 57.009 56.048 -0.012 0.000 1.212 314 H CB -0.571 29.179 29.762 -0.020 0.000 1.282 314 H HN 0.636 nan 8.280 nan 0.000 0.642 315 K N 0.692 121.114 120.400 0.036 0.000 3.322 315 K HA 0.029 4.349 4.320 -0.000 0.000 0.291 315 K C 1.459 178.058 176.600 -0.001 0.000 1.131 315 K CA 0.419 56.694 56.287 -0.019 0.000 1.185 315 K CB -1.080 31.339 32.500 -0.135 0.000 1.338 315 K HN 0.463 nan 8.250 nan 0.000 0.380 316 N N 1.605 120.260 118.700 -0.074 0.000 2.258 316 N HA -0.192 4.548 4.740 -0.000 0.000 0.187 316 N C 1.162 176.614 175.510 -0.098 0.000 1.012 316 N CA 1.994 55.018 53.050 -0.043 0.000 0.870 316 N CB 0.201 38.675 38.487 -0.023 0.000 0.977 316 N HN 0.726 nan 8.380 nan 0.000 0.434 317 E N -0.414 119.709 120.200 -0.129 0.000 2.031 317 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 317 E C 2.038 178.546 176.600 -0.152 0.000 0.994 317 E CA 1.161 57.475 56.400 -0.142 0.000 0.800 317 E CB -0.588 29.028 29.700 -0.139 0.000 0.752 317 E HN 0.528 nan 8.360 nan 0.000 0.447 318 H N 0.238 119.163 119.070 -0.241 0.000 2.265 318 H HA -0.180 4.376 4.556 -0.000 0.000 0.295 318 H C 2.146 177.333 175.328 -0.235 0.000 1.084 318 H CA 1.629 57.468 56.048 -0.350 0.000 1.261 318 H CB -0.311 29.106 29.762 -0.576 0.000 1.360 318 H HN 0.276 nan 8.280 nan 0.000 0.487 319 A N 1.198 124.063 122.820 0.074 0.000 1.873 319 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 319 A C 2.422 180.094 177.584 0.148 0.000 1.193 319 A CA 1.989 54.158 52.037 0.220 0.000 0.629 319 A CB -0.815 18.301 19.000 0.194 0.000 0.826 319 A HN 0.357 nan 8.150 nan 0.000 0.447 320 R N -0.909 119.600 120.500 0.015 0.000 2.170 320 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 320 R C 2.429 178.797 176.300 0.113 0.000 1.145 320 R CA 1.750 57.865 56.100 0.025 0.000 0.984 320 R CB -0.213 29.963 30.300 -0.206 0.000 0.869 320 R HN 0.600 nan 8.270 nan 0.000 0.455 321 R N -1.094 119.373 120.500 -0.055 0.000 2.119 321 R HA -0.110 4.230 4.340 -0.000 0.000 0.222 321 R C 1.414 177.644 176.300 -0.116 0.000 1.088 321 R CA 1.193 57.197 56.100 -0.160 0.000 0.984 321 R CB -0.011 30.059 30.300 -0.383 0.000 0.884 321 R HN 0.244 nan 8.270 nan 0.000 0.447 322 Y N 0.274 120.650 120.300 0.126 0.000 2.337 322 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 322 Y C 1.908 177.939 175.900 0.218 0.000 1.123 322 Y CA 0.689 58.935 58.100 0.243 0.000 1.201 322 Y CB -0.070 38.598 38.460 0.346 0.000 1.011 322 Y HN -0.001 nan 8.280 nan 0.000 0.545 323 L N -0.760 120.656 121.223 0.322 0.000 2.072 323 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 323 L C 2.485 179.324 176.870 -0.051 0.000 1.079 323 L CA 1.515 56.488 54.840 0.221 0.000 0.752 323 L CB -0.814 41.432 42.059 0.310 0.000 0.906 323 L HN 0.200 nan 8.230 nan 0.000 0.436 324 S N 0.219 115.856 115.700 -0.104 0.000 2.370 324 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 324 S C 2.271 176.729 174.600 -0.237 0.000 1.033 324 S CA 1.514 59.543 58.200 -0.284 0.000 1.011 324 S CB -0.735 62.393 63.200 -0.120 0.000 0.852 324 S HN 0.430 nan 8.310 nan 0.000 0.457 325 K N 1.054 121.347 120.400 -0.177 0.000 2.442 325 K HA 0.455 4.775 4.320 -0.000 0.000 0.198 325 K C 2.124 178.503 176.600 -0.369 0.000 1.042 325 K CA 1.186 57.288 56.287 -0.308 0.000 0.958 325 K CB -1.131 31.128 32.500 -0.402 0.000 0.766 325 K HN 0.670 nan 8.250 nan 0.000 0.474 326 A N 0.825 123.534 122.820 -0.185 0.000 1.901 326 A HA 0.018 4.338 4.320 -0.000 0.000 0.210 326 A C 2.640 180.114 177.584 -0.184 0.000 1.208 326 A CA 1.902 53.882 52.037 -0.094 0.000 0.644 326 A CB -0.710 18.388 19.000 0.163 0.000 0.863 326 A HN 0.595 nan 8.150 nan 0.000 0.454 327 T N -0.864 113.488 114.554 -0.338 0.000 2.684 327 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 327 T C 1.736 176.258 174.700 -0.296 0.000 1.036 327 T CA 2.260 64.042 62.100 -0.529 0.000 1.148 327 T CB -1.577 66.596 68.868 -1.158 0.000 0.863 327 T HN 0.610 nan 8.240 nan 0.000 0.436 328 T N -0.687 113.711 114.554 -0.260 0.000 3.215 328 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 328 T C 1.417 176.019 174.700 -0.163 0.000 1.149 328 T CA 0.252 62.254 62.100 -0.163 0.000 1.042 328 T CB -0.222 68.560 68.868 -0.145 0.000 0.966 328 T HN 0.304 nan 8.240 nan 0.000 0.534 329 L N 0.123 121.232 121.223 -0.189 0.000 2.575 329 L HA 0.529 4.869 4.340 -0.000 0.000 0.228 329 L C 0.317 177.115 176.870 -0.120 0.000 1.075 329 L CA 0.572 55.305 54.840 -0.178 0.000 0.867 329 L CB 0.352 42.259 42.059 -0.254 0.000 1.097 329 L HN 0.408 nan 8.230 nan 0.000 0.485 330 E N -0.092 120.044 120.200 -0.107 0.000 2.565 330 E HA 0.080 4.430 4.350 -0.000 0.000 0.343 330 E C -0.105 176.484 176.600 -0.019 0.000 0.968 330 E CA -0.210 56.156 56.400 -0.056 0.000 0.773 330 E CB 0.643 30.295 29.700 -0.080 0.000 1.513 330 E HN -0.072 nan 8.360 nan 0.000 0.384 331 K N 0.720 121.131 120.400 0.018 0.000 2.281 331 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 331 K C 1.524 178.250 176.600 0.210 0.000 1.046 331 K CA 1.803 58.151 56.287 0.102 0.000 0.938 331 K CB -0.074 32.521 32.500 0.158 0.000 0.737 331 K HN 0.573 nan 8.250 nan 0.000 0.458 332 T N -2.492 112.158 114.554 0.160 0.000 3.188 332 T HA 0.002 4.352 4.350 -0.000 0.000 0.250 332 T C 0.256 175.087 174.700 0.219 0.000 1.077 332 T CA -0.472 61.743 62.100 0.191 0.000 0.967 332 T CB -0.376 68.573 68.868 0.135 0.000 1.006 332 T HN -0.072 nan 8.240 nan 0.000 0.552 333 Y N 2.372 122.668 120.300 -0.006 0.000 2.486 333 Y HA 0.583 5.133 4.550 -0.000 0.000 0.348 333 Y C 1.379 177.256 175.900 -0.038 0.000 1.000 333 Y CA -1.384 56.678 58.100 -0.065 0.000 1.253 333 Y CB 0.571 38.945 38.460 -0.144 0.000 1.140 333 Y HN 0.166 nan 8.280 nan 0.000 0.526 334 G N 5.979 114.707 108.800 -0.119 0.000 2.414 334 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 334 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 334 G C -0.725 174.045 174.900 -0.217 0.000 1.188 334 G CA 0.326 45.403 45.100 -0.038 0.000 0.783 334 G HN 0.542 nan 8.290 nan 0.000 0.537 335 P HA -0.046 nan 4.420 nan 0.000 0.220 335 P C 1.815 178.841 177.300 -0.456 0.000 1.144 335 P CA 1.677 64.394 63.100 -0.639 0.000 0.800 335 P CB -0.037 30.892 31.700 -1.285 0.000 0.772 336 A N -2.537 120.004 122.820 -0.465 0.000 1.975 336 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 336 A C 2.028 179.652 177.584 0.068 0.000 1.170 336 A CA 0.577 52.588 52.037 -0.043 0.000 0.656 336 A CB -1.484 17.471 19.000 -0.074 0.000 0.821 336 A HN 0.212 nan 8.150 nan 0.000 0.449 337 W N -0.504 120.830 121.300 0.057 0.000 2.407 337 W HA -0.022 4.637 4.660 -0.000 0.000 0.305 337 W C 2.015 178.603 176.519 0.115 0.000 1.196 337 W CA 0.647 58.050 57.345 0.095 0.000 1.311 337 W CB -0.076 29.413 29.460 0.048 0.000 1.135 337 W HN 0.298 nan 8.180 nan 0.000 0.514 338 I N 0.326 121.108 120.570 0.353 0.000 2.286 338 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 338 I C 2.392 178.636 176.117 0.213 0.000 1.115 338 I CA 1.677 63.127 61.300 0.251 0.000 1.392 338 I CB -0.308 37.845 38.000 0.254 0.000 1.065 338 I HN -0.018 nan 8.210 nan 0.000 0.418 339 A N -0.038 123.020 122.820 0.397 0.000 1.873 339 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 339 A C 2.201 179.999 177.584 0.357 0.000 1.186 339 A CA 1.546 53.865 52.037 0.470 0.000 0.616 339 A CB -1.231 18.064 19.000 0.492 0.000 0.823 339 A HN 0.543 nan 8.150 nan 0.000 0.442 340 Y N 0.842 121.275 120.300 0.222 0.000 2.014 340 Y HA -0.247 4.303 4.550 -0.000 0.000 0.272 340 Y C 2.635 178.654 175.900 0.199 0.000 1.164 340 Y CA 1.718 59.952 58.100 0.224 0.000 1.114 340 Y CB -1.037 37.654 38.460 0.384 0.000 0.961 340 Y HN 0.250 nan 8.280 nan 0.000 0.489 341 G N -1.835 107.025 108.800 0.099 0.000 2.503 341 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.221 341 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.221 341 G C 1.365 176.061 174.900 -0.341 0.000 1.131 341 G CA 1.450 46.284 45.100 -0.443 0.000 0.756 341 G HN 0.650 nan 8.290 nan 0.000 0.572 342 H N 0.378 119.410 119.070 -0.063 0.000 2.421 342 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 342 H C 2.964 178.256 175.328 -0.059 0.000 1.087 342 H CA 1.374 57.421 56.048 -0.001 0.000 1.330 342 H CB 0.237 29.994 29.762 -0.008 0.000 1.388 342 H HN 0.567 nan 8.280 nan 0.000 0.526 343 S N 0.076 115.763 115.700 -0.023 0.000 2.387 343 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 343 S C 1.806 176.213 174.600 -0.321 0.000 1.026 343 S CA 0.884 58.954 58.200 -0.217 0.000 0.972 343 S CB -0.506 62.459 63.200 -0.391 0.000 0.814 343 S HN 0.274 nan 8.310 nan 0.000 0.477 344 F N 2.544 122.373 119.950 -0.202 0.000 2.163 344 F HA 0.304 4.831 4.527 -0.000 0.000 0.297 344 F C 2.945 178.663 175.800 -0.136 0.000 1.094 344 F CA 0.488 58.370 58.000 -0.197 0.000 1.290 344 F CB -1.008 37.834 39.000 -0.263 0.000 1.017 344 F HN 0.293 nan 8.300 nan 0.000 0.483 345 A N 0.461 123.342 122.820 0.102 0.000 1.986 345 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 345 A C 2.290 179.918 177.584 0.073 0.000 1.171 345 A CA 2.331 54.436 52.037 0.113 0.000 0.640 345 A CB -1.393 17.738 19.000 0.219 0.000 0.811 345 A HN 0.322 nan 8.150 nan 0.000 0.451 346 V N -3.243 116.695 119.914 0.040 0.000 2.649 346 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 346 V C 1.590 177.682 176.094 -0.003 0.000 1.054 346 V CA 1.592 63.902 62.300 0.017 0.000 1.073 346 V CB -0.670 31.152 31.823 -0.000 0.000 0.699 346 V HN 0.403 nan 8.190 nan 0.000 0.463 347 E N 0.656 120.845 120.200 -0.019 0.000 2.511 347 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 347 E C 1.080 177.648 176.600 -0.055 0.000 1.066 347 E CA 0.719 57.105 56.400 -0.023 0.000 0.871 347 E CB 0.178 29.859 29.700 -0.031 0.000 0.863 347 E HN 0.725 nan 8.360 nan 0.000 0.520 348 S N 0.631 116.276 115.700 -0.092 0.000 3.561 348 S HA -0.198 4.272 4.470 -0.000 0.000 0.318 348 S C -0.019 174.269 174.600 -0.519 0.000 1.181 348 S CA 0.706 58.743 58.200 -0.271 0.000 0.916 348 S CB -1.216 61.900 63.200 -0.139 0.000 0.966 348 S HN 0.384 nan 8.310 nan 0.000 0.550 349 E N 0.933 120.967 120.200 -0.276 0.000 1.963 349 E HA 0.160 4.510 4.350 -0.000 0.000 0.274 349 E C 0.915 177.383 176.600 -0.220 0.000 1.061 349 E CA -0.473 55.796 56.400 -0.219 0.000 0.847 349 E CB 0.298 29.980 29.700 -0.031 0.000 1.083 349 E HN 0.435 nan 8.360 nan 0.000 0.402 350 H N 1.686 120.746 119.070 -0.016 0.000 2.559 350 H HA -0.043 4.513 4.556 -0.000 0.000 0.273 350 H C 0.503 175.771 175.328 -0.099 0.000 1.000 350 H CA 0.465 56.486 56.048 -0.045 0.000 1.195 350 H CB 0.424 30.166 29.762 -0.033 0.000 1.368 350 H HN 0.456 nan 8.280 nan 0.000 0.592 351 D N 0.934 121.311 120.400 -0.038 0.000 2.146 351 D HA -0.077 4.563 4.640 -0.000 0.000 0.209 351 D C 2.131 178.306 176.300 -0.207 0.000 0.973 351 D CA 0.802 54.747 54.000 -0.092 0.000 0.860 351 D CB -0.014 40.738 40.800 -0.080 0.000 1.015 351 D HN 0.427 nan 8.370 nan 0.000 0.465 352 Q N 0.784 120.366 119.800 -0.363 0.000 2.297 352 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 352 Q C 0.988 176.549 176.000 -0.731 0.000 0.962 352 Q CA 0.558 55.943 55.803 -0.696 0.000 0.879 352 Q CB 0.068 28.046 28.738 -1.267 0.000 0.947 352 Q HN 0.109 nan 8.270 nan 0.000 0.462 356 A N -0.654 122.012 122.820 -0.257 0.000 1.911 356 A HA 0.314 4.634 4.320 -0.000 0.000 0.212 356 A C 1.787 179.277 177.584 -0.155 0.000 1.189 356 A CA 1.473 53.367 52.037 -0.237 0.000 0.639 356 A CB -0.642 18.350 19.000 -0.013 0.000 0.839 356 A HN 0.497 nan 8.150 nan 0.000 0.449 357 Y N -1.063 119.169 120.300 -0.113 0.000 2.181 357 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 357 Y C 2.099 177.899 175.900 -0.168 0.000 1.146 357 Y CA 0.899 58.895 58.100 -0.173 0.000 1.164 357 Y CB -0.928 37.347 38.460 -0.307 0.000 0.982 357 Y HN 0.331 nan 8.280 nan 0.000 0.515 358 F N 0.172 120.128 119.950 0.009 0.000 2.171 358 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 358 F C 2.679 178.443 175.800 -0.060 0.000 1.090 358 F CA 1.755 59.740 58.000 -0.024 0.000 1.293 358 F CB -1.156 37.817 39.000 -0.044 0.000 1.013 358 F HN 0.153 nan 8.300 nan 0.000 0.486 359 T N -2.507 112.052 114.554 0.009 0.000 2.904 359 T HA -0.027 4.322 4.350 -0.000 0.000 0.267 359 T C 2.170 176.849 174.700 -0.035 0.000 1.059 359 T CA 0.874 62.880 62.100 -0.157 0.000 1.137 359 T CB -0.683 67.805 68.868 -0.633 0.000 0.879 359 T HN 0.132 nan 8.240 nan 0.000 0.467 360 A N 1.719 124.566 122.820 0.045 0.000 1.933 360 A HA 0.394 4.713 4.320 -0.000 0.000 0.218 360 A C 2.776 180.448 177.584 0.147 0.000 1.175 360 A CA 1.644 53.781 52.037 0.167 0.000 0.628 360 A CB -1.308 17.826 19.000 0.223 0.000 0.814 360 A HN 0.780 nan 8.150 nan 0.000 0.444 361 A N -0.904 121.999 122.820 0.139 0.000 2.015 361 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 361 A C 1.992 179.665 177.584 0.148 0.000 1.163 361 A CA 1.465 53.592 52.037 0.151 0.000 0.646 361 A CB -0.310 18.796 19.000 0.177 0.000 0.806 361 A HN 0.511 nan 8.150 nan 0.000 0.448 362 Q N -0.444 119.436 119.800 0.134 0.000 2.311 362 Q HA 0.170 4.510 4.340 -0.000 0.000 0.203 362 Q C 0.778 176.844 176.000 0.111 0.000 0.954 362 Q CA 0.454 56.325 55.803 0.112 0.000 0.885 362 Q CB -0.340 28.449 28.738 0.084 0.000 0.963 362 Q HN 0.625 nan 8.270 nan 0.000 0.471 366 G N 0.756 109.641 108.800 0.141 0.000 2.254 366 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 366 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 366 G C 0.212 175.243 174.900 0.218 0.000 1.003 366 G CA 0.042 45.228 45.100 0.145 0.000 0.622 366 G HN 0.706 nan 8.290 nan 0.000 0.507 367 C N 2.924 122.378 119.300 0.257 0.000 2.605 367 C HA 0.637 5.097 4.460 -0.000 0.000 0.404 367 C C 2.091 177.269 174.990 0.314 0.000 1.284 367 C CA 0.405 59.650 59.018 0.377 0.000 2.199 367 C CB 0.122 28.050 27.740 0.313 0.000 2.647 367 C HN 0.592 nan 8.230 nan 0.000 0.604 368 H N 3.930 123.162 119.070 0.270 0.000 2.648 368 H HA 0.083 4.638 4.556 -0.000 0.000 0.265 368 H C 1.619 176.994 175.328 0.077 0.000 0.961 368 H CA 0.531 56.676 56.048 0.161 0.000 1.185 368 H CB -0.308 29.552 29.762 0.163 0.000 1.449 368 H HN 0.694 nan 8.280 nan 0.000 0.523 369 L N 0.831 121.791 121.223 -0.437 0.000 2.042 369 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 369 L C -1.082 175.760 176.870 -0.048 0.000 1.076 369 L CA 0.485 55.161 54.840 -0.274 0.000 0.749 369 L CB -1.462 40.520 42.059 -0.128 0.000 0.893 369 L HN 0.267 nan 8.230 nan 0.000 0.432 373 Y N 1.874 121.915 120.300 -0.432 0.000 2.420 373 Y HA 0.244 4.794 4.550 -0.000 0.000 0.292 373 Y C 2.392 177.817 175.900 -0.793 0.000 1.119 373 Y CA 1.678 59.362 58.100 -0.693 0.000 1.229 373 Y CB -0.235 37.515 38.460 -1.182 0.000 1.026 373 Y HN 0.333 nan 8.280 nan 0.000 0.554 374 I N -3.004 117.154 120.570 -0.686 0.000 2.439 374 I HA 0.008 4.178 4.170 -0.000 0.000 0.251 374 I C 2.414 178.169 176.117 -0.604 0.000 1.139 374 I CA 1.314 62.143 61.300 -0.786 0.000 1.438 374 I CB -1.286 35.930 38.000 -1.308 0.000 1.085 374 I HN 0.122 nan 8.210 nan 0.000 0.427 375 G N 2.510 110.929 108.800 -0.634 0.000 2.459 375 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.217 375 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.217 375 G C 1.692 176.198 174.900 -0.657 0.000 1.183 375 G CA 1.146 45.840 45.100 -0.678 0.000 0.776 375 G HN 0.388 nan 8.290 nan 0.000 0.552 376 L N 0.489 121.412 121.223 -0.499 0.000 2.042 376 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 376 L C 2.611 179.470 176.870 -0.019 0.000 1.076 376 L CA 2.153 56.984 54.840 -0.014 0.000 0.749 376 L CB -0.407 41.746 42.059 0.158 0.000 0.893 376 L HN 0.151 nan 8.230 nan 0.000 0.432 377 E N -0.976 119.156 120.200 -0.112 0.000 2.110 377 E HA -0.228 4.121 4.350 -0.000 0.000 0.193 377 E C 2.202 178.685 176.600 -0.196 0.000 0.988 377 E CA 1.428 57.749 56.400 -0.131 0.000 0.804 377 E CB -0.392 29.220 29.700 -0.146 0.000 0.745 377 E HN 0.603 nan 8.360 nan 0.000 0.458 378 Y N 0.693 120.923 120.300 -0.117 0.000 2.242 378 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 378 Y C 2.559 178.435 175.900 -0.040 0.000 1.137 378 Y CA 1.241 59.303 58.100 -0.063 0.000 1.181 378 Y CB -0.850 37.591 38.460 -0.031 0.000 0.989 378 Y HN 0.092 nan 8.280 nan 0.000 0.527 379 G N 0.227 109.104 108.800 0.130 0.000 2.446 379 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 379 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 379 G C 1.261 176.201 174.900 0.066 0.000 1.168 379 G CA 1.059 46.234 45.100 0.126 0.000 0.771 379 G HN 0.407 nan 8.290 nan 0.000 0.551 380 L N 1.743 122.966 121.223 0.001 0.000 2.713 380 L HA 0.235 4.575 4.340 -0.000 0.000 0.245 380 L C 1.484 178.247 176.870 -0.177 0.000 1.169 380 L CA 0.870 55.668 54.840 -0.069 0.000 0.962 380 L CB -0.331 41.664 42.059 -0.107 0.000 1.161 380 L HN 0.320 nan 8.230 nan 0.000 0.427 381 T N -5.793 108.708 114.554 -0.089 0.000 3.332 381 T HA 0.173 4.523 4.350 -0.000 0.000 0.304 381 T C 0.639 175.353 174.700 0.023 0.000 0.971 381 T CA -0.397 61.665 62.100 -0.064 0.000 0.954 381 T CB 0.035 68.853 68.868 -0.084 0.000 1.175 381 T HN 0.220 nan 8.240 nan 0.000 0.519 382 N N 1.121 119.843 118.700 0.038 0.000 2.863 382 N HA -0.138 4.602 4.740 -0.000 0.000 0.245 382 N C -0.658 174.890 175.510 0.063 0.000 1.001 382 N CA 0.646 53.724 53.050 0.047 0.000 0.901 382 N CB -1.857 36.652 38.487 0.036 0.000 1.124 382 N HN 0.552 nan 8.380 nan 0.000 0.582 383 N N 1.078 119.840 118.700 0.102 0.000 2.968 383 N HA 0.109 4.848 4.740 -0.000 0.000 0.271 383 N C 1.086 176.648 175.510 0.087 0.000 1.174 383 N CA 0.467 53.587 53.050 0.116 0.000 1.096 383 N CB 0.344 38.988 38.487 0.263 0.000 1.403 383 N HN 0.408 nan 8.380 nan 0.000 0.522 384 S N 0.266 115.998 115.700 0.053 0.000 2.501 384 S HA 0.021 4.491 4.470 -0.000 0.000 0.220 384 S C 1.571 176.189 174.600 0.030 0.000 0.997 384 S CA 0.407 58.639 58.200 0.053 0.000 0.919 384 S CB 0.320 63.544 63.200 0.040 0.000 0.778 384 S HN 0.351 nan 8.310 nan 0.000 0.523 385 K N 0.610 121.007 120.400 -0.004 0.000 2.262 385 K HA 0.276 4.596 4.320 -0.000 0.000 0.200 385 K C 1.757 178.313 176.600 -0.073 0.000 1.049 385 K CA 0.474 56.744 56.287 -0.029 0.000 0.979 385 K CB -0.084 32.394 32.500 -0.037 0.000 0.773 385 K HN 0.398 nan 8.250 nan 0.000 0.474 386 L N 0.051 121.198 121.223 -0.127 0.000 2.209 386 L HA 0.036 4.375 4.340 -0.000 0.000 0.207 386 L C 2.449 179.271 176.870 -0.081 0.000 1.094 386 L CA 0.697 55.388 54.840 -0.248 0.000 0.790 386 L CB -0.283 41.398 42.059 -0.630 0.000 0.932 386 L HN 0.135 nan 8.230 nan 0.000 0.447 387 A N -0.158 122.664 122.820 0.003 0.000 1.883 387 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 387 A C 2.298 179.908 177.584 0.043 0.000 1.186 387 A CA 1.748 53.812 52.037 0.046 0.000 0.624 387 A CB -0.486 18.588 19.000 0.123 0.000 0.822 387 A HN 0.350 nan 8.150 nan 0.000 0.444 388 E N -0.133 120.137 120.200 0.117 0.000 2.110 388 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 388 E C 2.215 178.861 176.600 0.078 0.000 0.988 388 E CA 0.908 57.402 56.400 0.156 0.000 0.804 388 E CB -0.252 29.500 29.700 0.087 0.000 0.745 388 E HN 0.567 nan 8.360 nan 0.000 0.458 389 R N -0.997 119.484 120.500 -0.033 0.000 2.148 389 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 389 R C 2.124 178.286 176.300 -0.230 0.000 1.103 389 R CA 0.935 56.940 56.100 -0.157 0.000 0.983 389 R CB -0.084 30.046 30.300 -0.284 0.000 0.874 389 R HN 0.147 nan 8.270 nan 0.000 0.451 390 F N -1.215 118.674 119.950 -0.102 0.000 2.317 390 F HA -0.011 4.515 4.527 -0.000 0.000 0.293 390 F C 1.753 177.507 175.800 -0.076 0.000 1.085 390 F CA 0.549 58.478 58.000 -0.118 0.000 1.390 390 F CB -0.289 38.587 39.000 -0.208 0.000 1.077 390 F HN -0.100 nan 8.300 nan 0.000 0.517 391 F N 0.782 120.805 119.950 0.122 0.000 2.126 391 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 391 F C 2.835 178.639 175.800 0.006 0.000 1.096 391 F CA 1.470 59.476 58.000 0.010 0.000 1.255 391 F CB -1.417 37.524 39.000 -0.097 0.000 0.997 391 F HN -0.030 nan 8.300 nan 0.000 0.479 392 S N -0.884 114.937 115.700 0.202 0.000 2.453 392 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 392 S C 1.757 176.414 174.600 0.095 0.000 1.005 392 S CA 0.729 59.005 58.200 0.127 0.000 0.949 392 S CB -0.572 62.681 63.200 0.088 0.000 0.774 392 S HN 0.505 nan 8.310 nan 0.000 0.510 393 Q N 1.149 121.002 119.800 0.089 0.000 2.049 393 Q HA 0.129 4.469 4.340 -0.000 0.000 0.198 393 Q C 2.581 178.655 176.000 0.124 0.000 0.971 393 Q CA 1.290 57.142 55.803 0.081 0.000 0.833 393 Q CB -0.461 28.313 28.738 0.059 0.000 0.896 393 Q HN 0.745 nan 8.270 nan 0.000 0.434 394 A N 0.652 123.574 122.820 0.170 0.000 2.015 394 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 394 A C 2.011 179.645 177.584 0.084 0.000 1.163 394 A CA 0.868 53.022 52.037 0.196 0.000 0.646 394 A CB -0.445 18.715 19.000 0.266 0.000 0.806 394 A HN 0.248 nan 8.150 nan 0.000 0.448 395 L N 0.311 121.592 121.223 0.095 0.000 2.109 395 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 395 L C 2.140 179.026 176.870 0.026 0.000 1.086 395 L CA 1.337 56.213 54.840 0.059 0.000 0.760 395 L CB -0.228 41.895 42.059 0.108 0.000 0.910 395 L HN 0.492 nan 8.230 nan 0.000 0.437 396 S N -1.214 114.511 115.700 0.041 0.000 2.871 396 S HA 0.234 4.704 4.470 -0.000 0.000 0.254 396 S C 0.872 175.484 174.600 0.020 0.000 1.088 396 S CA -0.031 58.186 58.200 0.027 0.000 1.166 396 S CB -0.345 62.875 63.200 0.034 0.000 0.826 396 S HN 0.354 nan 8.310 nan 0.000 0.471 397 I N -0.967 119.597 120.570 -0.010 0.000 3.663 397 I HA 0.325 4.495 4.170 -0.000 0.000 0.263 397 I C 0.519 176.580 176.117 -0.092 0.000 1.104 397 I CA -0.092 61.199 61.300 -0.015 0.000 1.426 397 I CB 0.064 38.097 38.000 0.054 0.000 1.771 397 I HN 0.330 nan 8.210 nan 0.000 0.402 398 A N 2.149 124.807 122.820 -0.270 0.000 2.654 398 A HA 0.565 4.885 4.320 -0.000 0.000 0.345 398 A C -2.274 175.210 177.584 -0.168 0.000 1.368 398 A CA -1.144 50.731 52.037 -0.269 0.000 0.895 398 A CB -0.224 18.458 19.000 -0.531 0.000 1.143 398 A HN 0.077 nan 8.150 nan 0.000 0.490 399 P HA 0.050 nan 4.420 nan 0.000 0.245 399 P C 0.304 177.584 177.300 -0.033 0.000 1.206 399 P CA 0.804 63.884 63.100 -0.033 0.000 0.781 399 P CB 0.549 32.237 31.700 -0.020 0.000 0.994 400 E N 0.062 120.227 120.200 -0.058 0.000 2.511 400 E HA 0.111 4.461 4.350 -0.000 0.000 0.214 400 E C -0.379 176.163 176.600 -0.097 0.000 1.062 400 E CA 0.055 56.414 56.400 -0.068 0.000 1.213 400 E CB -0.227 29.429 29.700 -0.074 0.000 1.214 400 E HN 0.158 nan 8.360 nan 0.000 0.441 401 D N 1.172 121.522 120.400 -0.083 0.000 2.373 401 D HA 0.172 4.811 4.640 -0.000 0.000 0.227 401 D C -1.764 174.480 176.300 -0.094 0.000 1.091 401 D CA -2.276 51.663 54.000 -0.103 0.000 0.840 401 D CB 1.912 42.698 40.800 -0.023 0.000 1.060 401 D HN -0.151 nan 8.370 nan 0.000 0.502 402 P HA -0.079 nan 4.420 nan 0.000 0.216 402 P C 1.293 178.606 177.300 0.021 0.000 1.153 402 P CA 0.746 63.753 63.100 -0.155 0.000 0.848 402 P CB 0.051 31.540 31.700 -0.352 0.000 0.787 403 F N -0.928 119.073 119.950 0.084 0.000 2.250 403 F HA -0.090 4.436 4.527 -0.000 0.000 0.301 403 F C 1.578 177.425 175.800 0.078 0.000 1.077 403 F CA 0.084 58.138 58.000 0.090 0.000 1.348 403 F CB -1.836 37.191 39.000 0.044 0.000 1.040 403 F HN -0.244 nan 8.300 nan 0.000 0.509 407 E N 1.546 121.849 120.200 0.171 0.000 2.118 407 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 407 E C 2.277 178.615 176.600 -0.437 0.000 0.992 407 E CA 1.306 57.736 56.400 0.050 0.000 0.804 407 E CB -0.181 29.621 29.700 0.170 0.000 0.741 407 E HN 0.276 nan 8.360 nan 0.000 0.458 408 V N 1.039 120.346 119.914 -1.011 0.000 2.343 408 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 408 V C 2.396 177.849 176.094 -1.068 0.000 1.051 408 V CA 2.081 63.436 62.300 -1.576 0.000 1.036 408 V CB -1.031 29.510 31.823 -2.136 0.000 0.654 408 V HN 0.359 nan 8.190 nan 0.000 0.451 409 G N -0.767 107.467 108.800 -0.943 0.000 2.403 409 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.216 409 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.216 409 G C 1.707 176.375 174.900 -0.386 0.000 1.154 409 G CA 0.931 45.604 45.100 -0.712 0.000 0.784 409 G HN 0.333 nan 8.290 nan 0.000 0.538 410 V N 0.634 120.390 119.914 -0.262 0.000 2.324 410 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 410 V C 3.065 179.254 176.094 0.159 0.000 1.060 410 V CA 1.834 64.209 62.300 0.124 0.000 1.042 410 V CB -0.264 31.669 31.823 0.183 0.000 0.650 410 V HN 0.271 nan 8.190 nan 0.000 0.450 411 V N -0.114 119.821 119.914 0.036 0.000 2.323 411 V HA -0.188 3.931 4.120 -0.000 0.000 0.244 411 V C 2.662 178.806 176.094 0.084 0.000 1.041 411 V CA 1.749 64.107 62.300 0.097 0.000 1.025 411 V CB -1.197 30.703 31.823 0.129 0.000 0.656 411 V HN 0.564 nan 8.190 nan 0.000 0.451 412 A N -0.085 122.731 122.820 -0.007 0.000 1.948 412 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 412 A C 2.121 179.776 177.584 0.117 0.000 1.177 412 A CA 2.239 54.290 52.037 0.023 0.000 0.636 412 A CB -0.801 18.201 19.000 0.002 0.000 0.815 412 A HN 0.560 nan 8.150 nan 0.000 0.449 413 F N 0.636 120.645 119.950 0.099 0.000 2.095 413 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 413 F C 2.437 178.391 175.800 0.256 0.000 1.104 413 F CA 2.416 60.572 58.000 0.260 0.000 1.232 413 F CB -0.350 38.824 39.000 0.289 0.000 0.987 413 F HN 0.318 nan 8.300 nan 0.000 0.475 414 Q N -0.136 119.823 119.800 0.266 0.000 2.297 414 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 414 Q C 1.574 177.579 176.000 0.007 0.000 0.962 414 Q CA 0.963 56.852 55.803 0.143 0.000 0.879 414 Q CB -0.254 28.629 28.738 0.242 0.000 0.947 414 Q HN 0.443 nan 8.270 nan 0.000 0.462 415 N N -0.226 118.462 118.700 -0.020 0.000 2.520 415 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 415 N C 1.128 176.510 175.510 -0.213 0.000 1.068 415 N CA 1.287 54.290 53.050 -0.080 0.000 0.911 415 N CB 0.307 38.757 38.487 -0.061 0.000 0.961 415 N HN 0.444 nan 8.380 nan 0.000 0.446 416 G N 0.417 109.002 108.800 -0.358 0.000 2.176 416 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 416 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 416 G C -0.077 174.111 174.900 -1.187 0.000 0.986 416 G CA -0.174 44.431 45.100 -0.825 0.000 0.643 416 G HN 0.403 nan 8.290 nan 0.000 0.522 417 E N 1.086 120.947 120.200 -0.565 0.000 2.148 417 E HA 0.177 4.527 4.350 -0.000 0.000 0.308 417 E C 1.114 177.640 176.600 -0.123 0.000 1.278 417 E CA -0.596 55.603 56.400 -0.335 0.000 1.368 417 E CB -0.184 29.432 29.700 -0.139 0.000 1.229 417 E HN 0.565 nan 8.360 nan 0.000 0.494 418 W N 0.840 122.131 121.300 -0.015 0.000 2.525 418 W HA -0.124 4.535 4.660 -0.000 0.000 0.259 418 W C 2.061 178.623 176.519 0.072 0.000 1.253 418 W CA 0.969 58.347 57.345 0.055 0.000 1.262 418 W CB -0.752 28.725 29.460 0.028 0.000 1.122 418 W HN 0.368 nan 8.180 nan 0.000 0.607 419 K N 0.598 121.109 120.400 0.185 0.000 2.076 419 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 419 K C 1.817 178.472 176.600 0.092 0.000 1.051 419 K CA 1.919 58.278 56.287 0.121 0.000 0.949 419 K CB -1.501 31.035 32.500 0.061 0.000 0.726 419 K HN 0.244 nan 8.250 nan 0.000 0.443 420 T N -2.670 111.932 114.554 0.079 0.000 3.129 420 T HA 0.420 4.770 4.350 -0.000 0.000 0.251 420 T C 2.016 176.819 174.700 0.173 0.000 1.117 420 T CA 0.887 63.041 62.100 0.089 0.000 1.034 420 T CB 0.225 69.145 68.868 0.087 0.000 0.968 420 T HN 0.356 nan 8.240 nan 0.000 0.526 421 A N 1.591 124.520 122.820 0.180 0.000 1.975 421 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 421 A C 2.273 179.938 177.584 0.134 0.000 1.170 421 A CA 1.087 53.234 52.037 0.184 0.000 0.656 421 A CB -0.530 18.688 19.000 0.364 0.000 0.821 421 A HN 0.612 nan 8.150 nan 0.000 0.449 422 E N 0.839 121.148 120.200 0.182 0.000 2.106 422 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 422 E C 1.851 178.497 176.600 0.077 0.000 0.984 422 E CA 1.572 58.072 56.400 0.167 0.000 0.806 422 E CB -0.095 29.676 29.700 0.119 0.000 0.750 422 E HN 0.757 nan 8.360 nan 0.000 0.458 423 K N -0.776 119.615 120.400 -0.016 0.000 2.155 423 K HA -0.127 4.192 4.320 -0.000 0.000 0.203 423 K C 1.727 178.197 176.600 -0.216 0.000 1.052 423 K CA 1.319 57.523 56.287 -0.139 0.000 0.948 423 K CB -0.606 31.746 32.500 -0.247 0.000 0.728 423 K HN 0.154 nan 8.250 nan 0.000 0.448 424 W N 0.288 121.462 121.300 -0.211 0.000 2.402 424 W HA 0.043 4.703 4.660 -0.000 0.000 0.286 424 W C 1.488 177.840 176.519 -0.278 0.000 1.221 424 W CA 0.283 57.444 57.345 -0.306 0.000 1.257 424 W CB -0.181 28.990 29.460 -0.482 0.000 1.120 424 W HN -0.046 nan 8.180 nan 0.000 0.551 425 F N -0.457 119.559 119.950 0.111 0.000 2.187 425 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 425 F C 2.015 177.847 175.800 0.053 0.000 1.091 425 F CA 0.969 58.988 58.000 0.033 0.000 1.308 425 F CB -1.276 37.683 39.000 -0.068 0.000 1.030 425 F HN -0.250 nan 8.300 nan 0.000 0.487 426 L N -0.467 120.876 121.223 0.199 0.000 2.465 426 L HA -0.130 4.210 4.340 -0.000 0.000 0.224 426 L C 1.238 178.149 176.870 0.069 0.000 1.145 426 L CA 0.849 55.767 54.840 0.130 0.000 0.834 426 L CB -0.497 41.617 42.059 0.092 0.000 0.944 426 L HN 0.017 nan 8.230 nan 0.000 0.451 427 D N -0.103 120.316 120.400 0.032 0.000 2.301 427 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 427 D C 2.099 178.425 176.300 0.044 0.000 0.979 427 D CA 0.812 54.801 54.000 -0.018 0.000 0.874 427 D CB 0.209 40.920 40.800 -0.148 0.000 0.968 427 D HN 0.191 nan 8.370 nan 0.000 0.510 428 A N -0.132 122.763 122.820 0.125 0.000 2.238 428 A HA 0.087 4.407 4.320 -0.000 0.000 0.208 428 A C 1.687 179.354 177.584 0.138 0.000 1.177 428 A CA 0.457 52.585 52.037 0.151 0.000 0.804 428 A CB -0.073 19.092 19.000 0.275 0.000 0.823 428 A HN 0.186 nan 8.150 nan 0.000 0.482 429 L N -0.939 120.365 121.223 0.135 0.000 2.425 429 L HA 0.250 4.590 4.340 -0.000 0.000 0.215 429 L C 0.990 177.898 176.870 0.064 0.000 1.065 429 L CA 0.960 55.877 54.840 0.128 0.000 0.842 429 L CB 0.002 42.163 42.059 0.170 0.000 1.033 429 L HN 0.334 nan 8.230 nan 0.000 0.474 430 E N 0.297 120.522 120.200 0.041 0.000 2.545 430 E HA 0.153 4.503 4.350 -0.000 0.000 0.271 430 E C 0.875 177.468 176.600 -0.012 0.000 1.508 430 E CA 0.555 56.960 56.400 0.008 0.000 1.774 430 E CB 0.006 29.703 29.700 -0.006 0.000 1.460 430 E HN 0.457 nan 8.360 nan 0.000 0.449 431 K N -0.776 119.614 120.400 -0.017 0.000 2.948 431 K HA 0.181 4.501 4.320 -0.000 0.000 0.182 431 K C 1.305 177.862 176.600 -0.071 0.000 1.750 431 K CA 0.380 56.638 56.287 -0.049 0.000 1.390 431 K CB -0.741 31.724 32.500 -0.058 0.000 1.986 431 K HN 0.099 nan 8.250 nan 0.000 0.628 432 I N 2.440 122.972 120.570 -0.064 0.000 3.620 432 I HA 0.552 4.722 4.170 -0.000 0.000 0.305 432 I C 2.035 178.113 176.117 -0.064 0.000 1.243 432 I CA 1.682 62.921 61.300 -0.102 0.000 1.196 432 I CB -1.408 36.523 38.000 -0.115 0.000 1.004 432 I HN 0.650 nan 8.210 nan 0.000 0.487 433 K N -0.091 120.287 120.400 -0.037 0.000 2.348 433 K HA 0.667 4.987 4.320 -0.000 0.000 0.194 433 K C 1.898 178.476 176.600 -0.036 0.000 1.052 433 K CA 0.957 57.230 56.287 -0.024 0.000 1.004 433 K CB -0.181 32.316 32.500 -0.005 0.000 0.873 433 K HN 1.260 nan 8.250 nan 0.000 0.523 434 A N -0.520 122.271 122.820 -0.049 0.000 2.387 434 A HA 0.607 4.927 4.320 -0.000 0.000 0.234 434 A C 1.633 179.175 177.584 -0.070 0.000 1.253 434 A CA 1.051 53.058 52.037 -0.051 0.000 0.894 434 A CB -0.216 18.755 19.000 -0.048 0.000 0.963 434 A HN 1.208 nan 8.150 nan 0.000 0.508 435 I N -3.497 117.017 120.570 -0.093 0.000 5.362 435 I HA 0.368 4.538 4.170 -0.000 0.000 0.359 435 I C 1.889 177.918 176.117 -0.148 0.000 1.172 435 I CA 1.014 62.242 61.300 -0.121 0.000 1.577 435 I CB -0.940 36.965 38.000 -0.160 0.000 1.845 435 I HN 0.215 nan 8.210 nan 0.000 0.632 436 G N 0.811 109.515 108.800 -0.160 0.000 2.404 436 G HA2 0.071 4.030 3.960 -0.000 0.000 0.213 436 G HA3 0.071 4.030 3.960 -0.000 0.000 0.213 436 G C 1.336 176.154 174.900 -0.137 0.000 1.189 436 G CA 1.880 46.858 45.100 -0.204 0.000 0.796 436 G HN 1.189 nan 8.290 nan 0.000 0.532 437 N N 0.485 119.137 118.700 -0.081 0.000 2.424 437 N HA 0.243 4.983 4.740 -0.000 0.000 0.178 437 N C 2.004 177.492 175.510 -0.036 0.000 1.060 437 N CA 1.439 54.464 53.050 -0.041 0.000 0.901 437 N CB -0.600 37.878 38.487 -0.014 0.000 0.979 437 N HN 0.560 nan 8.380 nan 0.000 0.451 438 E N -0.549 119.623 120.200 -0.047 0.000 2.515 438 E HA 0.508 4.858 4.350 -0.000 0.000 0.201 438 E C 1.022 177.601 176.600 -0.034 0.000 1.071 438 E CA 1.118 57.496 56.400 -0.037 0.000 0.880 438 E CB -1.231 28.442 29.700 -0.045 0.000 0.828 438 E HN 1.291 nan 8.360 nan 0.000 0.540 439 V N -3.220 116.666 119.914 -0.046 0.000 3.087 439 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 439 V C 1.705 177.777 176.094 -0.036 0.000 1.482 439 V CA 0.410 62.690 62.300 -0.034 0.000 1.015 439 V CB 0.582 32.382 31.823 -0.039 0.000 1.055 439 V HN 0.181 nan 8.190 nan 0.000 0.478 440 T N -1.203 113.337 114.554 -0.023 0.000 3.067 440 T HA 0.588 4.937 4.350 -0.000 0.000 0.261 440 T C 1.863 176.535 174.700 -0.047 0.000 1.110 440 T CA 2.749 64.842 62.100 -0.011 0.000 1.113 440 T CB -0.545 68.331 68.868 0.013 0.000 0.917 440 T HN 2.690 nan 8.240 nan 0.000 0.499 441 V N -0.812 119.030 119.914 -0.120 0.000 3.774 441 V HA -0.035 4.085 4.120 -0.000 0.000 0.216 441 V C 1.324 177.319 176.094 -0.165 0.000 0.441 441 V CA 2.379 64.503 62.300 -0.294 0.000 0.985 441 V CB -2.936 28.569 31.823 -0.531 0.000 1.085 441 V HN 1.899 nan 8.190 nan 0.000 1.240 442 D N -1.998 118.400 120.400 -0.003 0.000 2.913 442 D HA 0.320 4.960 4.640 -0.000 0.000 0.228 442 D C 1.593 177.971 176.300 0.129 0.000 1.180 442 D CA 3.139 57.184 54.000 0.074 0.000 0.761 442 D CB -2.231 38.638 40.800 0.116 0.000 1.085 442 D HN 2.974 nan 8.370 nan 0.000 0.420 443 K N -3.029 117.472 120.400 0.169 0.000 3.274 443 K HA -0.099 4.221 4.320 -0.000 0.000 0.300 443 K C 0.958 177.819 176.600 0.435 0.000 1.230 443 K CA 2.547 58.998 56.287 0.274 0.000 0.884 443 K CB -3.083 29.508 32.500 0.151 0.000 1.242 443 K HN 2.331 nan 8.250 nan 0.000 0.467 444 W N -0.809 120.516 121.300 0.041 0.000 1.476 444 W HA 0.317 4.977 4.660 -0.000 0.000 0.319 444 W C 1.232 177.763 176.519 0.021 0.000 1.534 444 W CA 0.579 57.940 57.345 0.025 0.000 1.838 444 W CB 0.340 29.826 29.460 0.044 0.000 1.532 444 W HN 0.495 nan 8.180 nan 0.000 0.847 445 E N -1.313 118.308 120.200 -0.964 0.000 2.142 445 E HA 0.014 4.364 4.350 -0.000 0.000 0.181 445 E C -1.557 174.402 176.600 -1.069 0.000 0.916 445 E CA 0.025 55.705 56.400 -1.200 0.000 1.337 445 E CB -0.779 28.649 29.700 -0.454 0.000 2.627 445 E HN 0.140 nan 8.360 nan 0.000 0.826 446 P HA -0.154 nan 4.420 nan 0.000 0.210 446 P C 1.790 178.875 177.300 -0.360 0.000 1.185 446 P CA 1.317 64.154 63.100 -0.438 0.000 0.924 446 P CB -0.195 31.355 31.700 -0.249 0.000 0.786 447 L N -0.862 120.252 121.223 -0.180 0.000 2.077 447 L HA -0.263 4.077 4.340 -0.000 0.000 0.231 447 L C 2.296 179.017 176.870 -0.249 0.000 1.100 447 L CA 1.998 56.834 54.840 -0.006 0.000 0.819 447 L CB -1.526 40.759 42.059 0.376 0.000 0.913 447 L HN -0.066 nan 8.230 nan 0.000 0.446 448 L N -0.658 120.430 121.223 -0.226 0.000 2.046 448 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 448 L C 2.499 179.202 176.870 -0.278 0.000 1.077 448 L CA 1.637 56.382 54.840 -0.158 0.000 0.747 448 L CB -0.911 41.094 42.059 -0.089 0.000 0.896 448 L HN 0.605 nan 8.230 nan 0.000 0.432 449 N N 0.785 119.312 118.700 -0.289 0.000 2.069 449 N HA -0.240 4.500 4.740 -0.000 0.000 0.191 449 N C 1.410 176.737 175.510 -0.304 0.000 1.031 449 N CA 1.939 54.851 53.050 -0.229 0.000 0.852 449 N CB -0.247 38.162 38.487 -0.130 0.000 1.018 449 N HN 0.378 nan 8.380 nan 0.000 0.423 450 N N 1.298 119.713 118.700 -0.475 0.000 2.039 450 N HA -0.132 4.607 4.740 -0.000 0.000 0.193 450 N C 2.163 177.259 175.510 -0.691 0.000 1.044 450 N CA 0.892 53.523 53.050 -0.698 0.000 0.847 450 N CB -0.798 37.049 38.487 -1.067 0.000 1.030 450 N HN 0.263 nan 8.380 nan 0.000 0.422 451 L N 1.024 121.761 121.223 -0.811 0.000 2.034 451 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 451 L C 2.556 179.021 176.870 -0.675 0.000 1.077 451 L CA 1.800 56.176 54.840 -0.773 0.000 0.769 451 L CB -1.065 40.340 42.059 -1.089 0.000 0.890 451 L HN 0.277 nan 8.230 nan 0.000 0.435 452 G N -1.850 106.568 108.800 -0.638 0.000 2.469 452 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 452 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 452 G C 1.392 176.166 174.900 -0.209 0.000 1.136 452 G CA 0.854 45.667 45.100 -0.478 0.000 0.759 452 G HN 0.495 nan 8.290 nan 0.000 0.562 453 H N -0.461 118.451 119.070 -0.262 0.000 2.491 453 H HA 0.012 4.568 4.556 -0.000 0.000 0.290 453 H C 2.625 177.914 175.328 -0.064 0.000 1.050 453 H CA 1.103 57.076 56.048 -0.124 0.000 1.309 453 H CB 0.360 29.966 29.762 -0.261 0.000 1.392 453 H HN 0.293 nan 8.280 nan 0.000 0.554 454 V N -0.529 119.392 119.914 0.011 0.000 2.535 454 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 454 V C 2.654 178.761 176.094 0.021 0.000 1.045 454 V CA 0.889 63.266 62.300 0.127 0.000 1.058 454 V CB -0.435 31.487 31.823 0.166 0.000 0.689 454 V HN 0.467 nan 8.190 nan 0.000 0.461 455 C N 0.141 119.406 119.300 -0.058 0.000 2.453 455 C HA -0.104 4.356 4.460 -0.000 0.000 0.277 455 C C 2.944 177.885 174.990 -0.083 0.000 1.262 455 C CA 1.288 60.274 59.018 -0.053 0.000 1.718 455 C CB -1.018 26.705 27.740 -0.029 0.000 2.031 455 C HN 0.592 nan 8.230 nan 0.000 0.480 456 R N 1.044 121.510 120.500 -0.056 0.000 2.117 456 R HA -0.189 4.151 4.340 -0.000 0.000 0.243 456 R C 1.995 178.219 176.300 -0.127 0.000 1.143 456 R CA 1.607 57.690 56.100 -0.028 0.000 0.968 456 R CB -0.144 30.152 30.300 -0.006 0.000 0.863 456 R HN 0.314 nan 8.270 nan 0.000 0.444 457 K N 0.633 120.905 120.400 -0.212 0.000 2.103 457 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 457 K C 1.868 178.271 176.600 -0.328 0.000 1.052 457 K CA 0.975 56.967 56.287 -0.492 0.000 0.945 457 K CB -0.194 31.716 32.500 -0.983 0.000 0.722 457 K HN 0.304 nan 8.250 nan 0.000 0.443 458 L N 0.496 121.634 121.223 -0.141 0.000 2.650 458 L HA -0.046 4.294 4.340 -0.000 0.000 0.235 458 L C 0.271 177.041 176.870 -0.166 0.000 1.149 458 L CA 0.257 55.076 54.840 -0.035 0.000 0.887 458 L CB -0.141 41.937 42.059 0.030 0.000 1.021 458 L HN 0.144 nan 8.230 nan 0.000 0.441 459 K N -0.797 119.394 120.400 -0.348 0.000 3.547 459 K HA -0.219 4.101 4.320 -0.000 0.000 0.309 459 K C 0.562 176.696 176.600 -0.777 0.000 1.324 459 K CA 1.005 56.829 56.287 -0.772 0.000 0.988 459 K CB -1.159 31.022 32.500 -0.531 0.000 1.261 459 K HN 0.200 nan 8.250 nan 0.000 0.444 460 K N 0.794 120.981 120.400 -0.355 0.000 3.156 460 K HA -0.072 4.248 4.320 -0.000 0.000 0.276 460 K C 0.411 176.951 176.600 -0.100 0.000 0.852 460 K CA 0.296 56.475 56.287 -0.179 0.000 1.083 460 K CB -0.320 32.146 32.500 -0.057 0.000 1.018 460 K HN 0.204 nan 8.250 nan 0.000 0.444 461 Y N 0.837 121.103 120.300 -0.057 0.000 2.205 461 Y HA -0.404 4.146 4.550 -0.000 0.000 0.277 461 Y C 2.459 178.311 175.900 -0.081 0.000 1.251 461 Y CA 1.412 59.456 58.100 -0.093 0.000 1.154 461 Y CB -1.116 37.273 38.460 -0.120 0.000 0.949 461 Y HN 0.335 nan 8.280 nan 0.000 0.524 462 A N 0.073 122.948 122.820 0.092 0.000 1.834 462 A HA -0.226 4.093 4.320 -0.000 0.000 0.216 462 A C 2.260 179.860 177.584 0.027 0.000 1.203 462 A CA 1.866 53.924 52.037 0.036 0.000 0.621 462 A CB -0.824 18.189 19.000 0.022 0.000 0.841 462 A HN 0.438 nan 8.150 nan 0.000 0.446 463 E N -0.388 119.837 120.200 0.041 0.000 2.108 463 E HA -0.288 4.062 4.350 -0.000 0.000 0.203 463 E C 2.351 179.052 176.600 0.168 0.000 1.022 463 E CA 1.504 57.957 56.400 0.090 0.000 0.823 463 E CB -0.448 29.338 29.700 0.144 0.000 0.744 463 E HN 0.585 nan 8.360 nan 0.000 0.456 464 A N 1.227 124.127 122.820 0.133 0.000 1.877 464 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 464 A C 2.360 180.010 177.584 0.110 0.000 1.186 464 A CA 1.094 53.208 52.037 0.129 0.000 0.620 464 A CB -0.778 18.264 19.000 0.069 0.000 0.822 464 A HN 0.179 nan 8.150 nan 0.000 0.443 465 L N -0.175 121.069 121.223 0.034 0.000 2.081 465 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 465 L C 2.155 179.019 176.870 -0.009 0.000 1.080 465 L CA 1.590 56.414 54.840 -0.028 0.000 0.754 465 L CB -0.899 41.089 42.059 -0.118 0.000 0.893 465 L HN 0.408 nan 8.230 nan 0.000 0.433 466 D N -0.489 119.892 120.400 -0.032 0.000 2.088 466 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 466 D C 2.006 178.234 176.300 -0.121 0.000 0.992 466 D CA 1.593 55.527 54.000 -0.111 0.000 0.831 466 D CB -0.696 39.972 40.800 -0.220 0.000 0.973 466 D HN 0.255 nan 8.370 nan 0.000 0.447 467 Y N 0.900 121.133 120.300 -0.113 0.000 2.102 467 Y HA -0.232 4.318 4.550 -0.000 0.000 0.280 467 Y C 2.680 178.465 175.900 -0.193 0.000 1.178 467 Y CA 1.533 59.528 58.100 -0.176 0.000 1.146 467 Y CB -0.556 37.746 38.460 -0.264 0.000 0.968 467 Y HN 0.254 nan 8.280 nan 0.000 0.504 468 H N -0.389 118.700 119.070 0.032 0.000 2.456 468 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 468 H C 2.370 177.641 175.328 -0.095 0.000 1.079 468 H CA 1.479 57.491 56.048 -0.060 0.000 1.322 468 H CB -0.161 29.534 29.762 -0.113 0.000 1.388 468 H HN 0.360 nan 8.280 nan 0.000 0.538 469 R N 1.169 121.683 120.500 0.023 0.000 2.081 469 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 469 R C 1.755 178.035 176.300 -0.032 0.000 1.131 469 R CA 1.557 57.645 56.100 -0.020 0.000 0.960 469 R CB 0.111 30.396 30.300 -0.026 0.000 0.856 469 R HN 0.257 nan 8.270 nan 0.000 0.436 470 Q N -0.410 119.368 119.800 -0.036 0.000 2.311 470 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 470 Q C 1.892 177.866 176.000 -0.044 0.000 0.954 470 Q CA 1.231 57.016 55.803 -0.031 0.000 0.885 470 Q CB 0.204 28.928 28.738 -0.025 0.000 0.963 470 Q HN 0.460 nan 8.270 nan 0.000 0.471 471 A N 0.200 122.985 122.820 -0.058 0.000 1.929 471 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 471 A C 1.907 179.438 177.584 -0.088 0.000 1.176 471 A CA 0.889 52.870 52.037 -0.093 0.000 0.628 471 A CB -0.407 18.555 19.000 -0.063 0.000 0.816 471 A HN 0.320 nan 8.150 nan 0.000 0.444 472 L N -0.799 120.369 121.223 -0.090 0.000 2.072 472 L HA -0.115 4.225 4.340 -0.000 0.000 0.205 472 L C 2.493 179.326 176.870 -0.062 0.000 1.079 472 L CA 0.732 55.501 54.840 -0.120 0.000 0.752 472 L CB -0.412 41.521 42.059 -0.210 0.000 0.906 472 L HN 0.215 nan 8.230 nan 0.000 0.436 473 V N 0.273 120.163 119.914 -0.041 0.000 2.317 473 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 473 V C 2.318 178.412 176.094 0.000 0.000 1.065 473 V CA 1.849 64.142 62.300 -0.011 0.000 1.049 473 V CB -0.362 31.460 31.823 -0.002 0.000 0.651 473 V HN 0.340 nan 8.190 nan 0.000 0.450 474 L N -1.122 120.093 121.223 -0.013 0.000 2.034 474 L HA 0.078 4.417 4.340 -0.000 0.000 0.203 474 L C 0.993 177.860 176.870 -0.006 0.000 1.074 474 L CA 1.334 56.175 54.840 0.002 0.000 0.748 474 L CB -0.098 41.939 42.059 -0.036 0.000 0.905 474 L HN 0.211 nan 8.230 nan 0.000 0.439 475 I N 0.443 120.991 120.570 -0.037 0.000 2.503 475 I HA 0.144 4.314 4.170 -0.000 0.000 0.277 475 I C -1.809 174.297 176.117 -0.019 0.000 1.078 475 I CA -1.430 59.854 61.300 -0.026 0.000 1.184 475 I CB 1.278 39.251 38.000 -0.045 0.000 1.353 475 I HN -0.120 nan 8.210 nan 0.000 0.490 476 P HA -0.180 nan 4.420 nan 0.000 0.220 476 P C 1.255 178.610 177.300 0.092 0.000 1.148 476 P CA 1.002 64.118 63.100 0.026 0.000 0.803 476 P CB 0.111 31.835 31.700 0.040 0.000 0.782 477 Q N -1.183 118.664 119.800 0.079 0.000 2.365 477 Q HA 0.007 4.347 4.340 -0.000 0.000 0.203 477 Q C 0.145 176.220 176.000 0.126 0.000 0.929 477 Q CA 0.336 56.203 55.803 0.107 0.000 0.948 477 Q CB -0.927 27.845 28.738 0.058 0.000 1.043 477 Q HN 0.179 nan 8.270 nan 0.000 0.505 478 N N 1.026 119.791 118.700 0.108 0.000 2.442 478 N HA 0.168 4.908 4.740 -0.000 0.000 0.265 478 N C 0.309 175.930 175.510 0.184 0.000 1.138 478 N CA 0.621 53.722 53.050 0.086 0.000 0.956 478 N CB 1.447 39.940 38.487 0.009 0.000 1.067 478 N HN 0.208 nan 8.380 nan 0.000 0.474 479 A N 3.197 126.110 122.820 0.155 0.000 1.897 479 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 479 A C 2.155 179.837 177.584 0.164 0.000 1.181 479 A CA 1.718 53.869 52.037 0.189 0.000 0.620 479 A CB -0.756 18.311 19.000 0.113 0.000 0.821 479 A HN 0.796 nan 8.150 nan 0.000 0.443 480 S N 0.016 115.766 115.700 0.084 0.000 2.419 480 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 480 S C 1.990 176.591 174.600 0.003 0.000 1.016 480 S CA 2.100 60.325 58.200 0.042 0.000 0.974 480 S CB -1.227 61.980 63.200 0.012 0.000 0.786 480 S HN 0.802 nan 8.310 nan 0.000 0.492 481 T N -1.840 112.706 114.554 -0.014 0.000 2.942 481 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 481 T C 1.629 176.217 174.700 -0.187 0.000 1.062 481 T CA 0.608 62.624 62.100 -0.140 0.000 1.139 481 T CB -0.745 68.071 68.868 -0.085 0.000 0.883 481 T HN 0.369 nan 8.240 nan 0.000 0.468 482 Y N 1.829 122.109 120.300 -0.034 0.000 2.242 482 Y HA 0.027 4.577 4.550 -0.000 0.000 0.291 482 Y C 3.240 179.136 175.900 -0.008 0.000 1.137 482 Y CA 1.075 59.205 58.100 0.050 0.000 1.181 482 Y CB -0.637 37.885 38.460 0.102 0.000 0.989 482 Y HN 0.396 nan 8.280 nan 0.000 0.527 483 S N -0.334 115.462 115.700 0.160 0.000 2.387 483 S HA -0.143 4.326 4.470 -0.000 0.000 0.226 483 S C 2.295 176.882 174.600 -0.021 0.000 1.026 483 S CA 0.967 59.248 58.200 0.134 0.000 0.972 483 S CB -0.518 62.856 63.200 0.290 0.000 0.814 483 S HN 0.389 nan 8.310 nan 0.000 0.477 484 A N 1.575 124.301 122.820 -0.157 0.000 1.902 484 A HA 0.043 4.362 4.320 -0.000 0.000 0.217 484 A C 2.139 179.496 177.584 -0.379 0.000 1.181 484 A CA 1.497 53.344 52.037 -0.317 0.000 0.623 484 A CB -0.783 17.841 19.000 -0.628 0.000 0.818 484 A HN 0.637 nan 8.150 nan 0.000 0.443 485 I N -0.416 119.879 120.570 -0.458 0.000 2.142 485 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 485 I C 2.789 178.607 176.117 -0.499 0.000 1.078 485 I CA 1.176 62.159 61.300 -0.528 0.000 1.343 485 I CB -0.852 36.788 38.000 -0.600 0.000 1.046 485 I HN 0.391 nan 8.210 nan 0.000 0.405 486 G N 0.113 108.652 108.800 -0.435 0.000 2.505 486 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 486 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 486 G C 1.663 176.277 174.900 -0.477 0.000 1.145 486 G CA 1.047 45.804 45.100 -0.572 0.000 0.761 486 G HN 0.361 nan 8.290 nan 0.000 0.571 487 Y N 1.174 121.239 120.300 -0.393 0.000 2.242 487 Y HA 0.035 4.584 4.550 -0.000 0.000 0.291 487 Y C 2.562 178.435 175.900 -0.046 0.000 1.137 487 Y CA 0.757 58.948 58.100 0.151 0.000 1.181 487 Y CB -0.212 38.476 38.460 0.379 0.000 0.989 487 Y HN 0.211 nan 8.280 nan 0.000 0.527 488 I N -0.697 119.683 120.570 -0.316 0.000 2.226 488 I HA -0.358 3.811 4.170 -0.000 0.000 0.245 488 I C 2.321 178.091 176.117 -0.580 0.000 1.100 488 I CA 1.337 62.336 61.300 -0.502 0.000 1.374 488 I CB -0.488 37.251 38.000 -0.435 0.000 1.057 488 I HN 0.277 nan 8.210 nan 0.000 0.413 489 H N -0.461 118.388 119.070 -0.369 0.000 2.421 489 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 489 H C 2.567 177.653 175.328 -0.404 0.000 1.087 489 H CA 1.703 57.541 56.048 -0.349 0.000 1.330 489 H CB -0.335 29.278 29.762 -0.249 0.000 1.388 489 H HN 0.332 nan 8.280 nan 0.000 0.526 490 S N 0.364 115.970 115.700 -0.157 0.000 2.399 490 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 490 S C 1.258 175.645 174.600 -0.354 0.000 1.022 490 S CA 0.181 58.316 58.200 -0.108 0.000 0.983 490 S CB -0.317 63.084 63.200 0.334 0.000 0.803 490 S HN 0.139 nan 8.310 nan 0.000 0.480 494 N N 1.202 119.676 118.700 -0.377 0.000 3.303 494 N HA 0.333 5.073 4.740 -0.000 0.000 0.304 494 N C 1.019 176.458 175.510 -0.119 0.000 1.302 494 N CA -0.489 52.460 53.050 -0.167 0.000 1.213 494 N CB -0.167 38.284 38.487 -0.059 0.000 1.481 494 N HN 0.299 nan 8.380 nan 0.000 0.546 495 F N 0.457 120.434 119.950 0.045 0.000 2.161 495 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 495 F C 2.073 177.910 175.800 0.063 0.000 1.089 495 F CA 1.006 59.051 58.000 0.076 0.000 1.282 495 F CB 0.090 39.141 39.000 0.084 0.000 1.010 495 F HN 0.359 nan 8.300 nan 0.000 0.485 496 E N 0.063 120.386 120.200 0.206 0.000 2.085 496 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 496 E C 1.960 178.603 176.600 0.072 0.000 0.994 496 E CA 1.085 57.558 56.400 0.121 0.000 0.801 496 E CB -0.156 29.592 29.700 0.081 0.000 0.743 496 E HN 0.348 nan 8.360 nan 0.000 0.453 497 N N 0.516 119.206 118.700 -0.016 0.000 2.062 497 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 497 N C 1.820 177.348 175.510 0.029 0.000 1.042 497 N CA 1.272 54.261 53.050 -0.103 0.000 0.845 497 N CB -0.509 37.643 38.487 -0.560 0.000 1.024 497 N HN 0.109 nan 8.380 nan 0.000 0.424 498 A N 1.187 124.026 122.820 0.031 0.000 1.896 498 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 498 A C 2.563 180.257 177.584 0.183 0.000 1.206 498 A CA 2.293 54.392 52.037 0.104 0.000 0.647 498 A CB -1.143 18.044 19.000 0.311 0.000 0.828 498 A HN 0.145 nan 8.150 nan 0.000 0.455 499 V N 0.486 120.580 119.914 0.299 0.000 2.287 499 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 499 V C 2.385 178.564 176.094 0.141 0.000 1.053 499 V CA 2.556 64.989 62.300 0.222 0.000 1.027 499 V CB -0.972 30.921 31.823 0.116 0.000 0.646 499 V HN 0.764 nan 8.190 nan 0.000 0.447 500 D N -1.003 119.514 120.400 0.194 0.000 2.182 500 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 500 D C 1.873 178.178 176.300 0.008 0.000 0.986 500 D CA 1.562 55.651 54.000 0.148 0.000 0.847 500 D CB -0.206 40.596 40.800 0.003 0.000 0.942 500 D HN 0.574 nan 8.370 nan 0.000 0.467 501 Y N -1.375 118.913 120.300 -0.020 0.000 2.475 501 Y HA 0.068 4.618 4.550 -0.000 0.000 0.289 501 Y C 1.610 177.458 175.900 -0.087 0.000 1.121 501 Y CA 0.450 58.512 58.100 -0.062 0.000 1.257 501 Y CB -0.013 38.395 38.460 -0.087 0.000 1.026 501 Y HN -0.018 nan 8.280 nan 0.000 0.555 502 F N -1.429 118.620 119.950 0.164 0.000 2.270 502 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 502 F C 2.381 178.177 175.800 -0.007 0.000 1.087 502 F CA 0.888 58.929 58.000 0.069 0.000 1.365 502 F CB -0.716 38.286 39.000 0.003 0.000 1.056 502 F HN 0.127 nan 8.300 nan 0.000 0.506 503 H N -0.001 119.179 119.070 0.183 0.000 2.290 503 H HA -0.146 4.410 4.556 -0.000 0.000 0.298 503 H C 2.426 177.741 175.328 -0.022 0.000 1.087 503 H CA 2.396 58.475 56.048 0.052 0.000 1.291 503 H CB -1.048 28.711 29.762 -0.005 0.000 1.369 503 H HN 0.248 nan 8.280 nan 0.000 0.492 504 T N -0.991 113.579 114.554 0.026 0.000 2.833 504 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 504 T C 2.282 176.885 174.700 -0.161 0.000 1.054 504 T CA 1.145 63.134 62.100 -0.184 0.000 1.135 504 T CB -0.468 68.111 68.868 -0.482 0.000 0.869 504 T HN 0.354 nan 8.240 nan 0.000 0.466 505 A N 1.818 124.624 122.820 -0.024 0.000 1.877 505 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 505 A C 2.370 180.006 177.584 0.086 0.000 1.186 505 A CA 1.296 53.385 52.037 0.087 0.000 0.620 505 A CB -0.842 18.296 19.000 0.230 0.000 0.822 505 A HN 0.539 nan 8.150 nan 0.000 0.443 506 L N -0.647 120.634 121.223 0.096 0.000 2.395 506 L HA 0.024 4.364 4.340 -0.000 0.000 0.218 506 L C 2.334 179.228 176.870 0.039 0.000 1.130 506 L CA 0.504 55.387 54.840 0.071 0.000 0.826 506 L CB -0.343 41.761 42.059 0.075 0.000 0.941 506 L HN 0.463 nan 8.230 nan 0.000 0.451 507 G N -0.743 108.068 108.800 0.019 0.000 2.990 507 G HA2 0.111 4.070 3.960 -0.000 0.000 0.206 507 G HA3 0.111 4.070 3.960 -0.000 0.000 0.206 507 G C 1.086 175.972 174.900 -0.023 0.000 1.169 507 G CA 0.354 45.446 45.100 -0.014 0.000 0.819 507 G HN 0.278 nan 8.290 nan 0.000 0.517 508 L N -2.044 119.179 121.223 -0.000 0.000 2.376 508 L HA 0.351 4.691 4.340 -0.000 0.000 0.153 508 L C 1.420 178.305 176.870 0.024 0.000 1.272 508 L CA -0.028 54.818 54.840 0.010 0.000 1.005 508 L CB 0.394 42.465 42.059 0.019 0.000 2.027 508 L HN 0.025 nan 8.230 nan 0.000 0.495 509 R N 1.063 121.587 120.500 0.040 0.000 2.233 509 R HA 0.653 4.993 4.340 -0.000 0.000 0.334 509 R C 0.557 176.883 176.300 0.044 0.000 1.037 509 R CA 0.300 56.424 56.100 0.040 0.000 0.920 509 R CB -0.273 30.055 30.300 0.047 0.000 1.137 509 R HN 0.303 nan 8.270 nan 0.000 0.492 510 R N 0.703 121.222 120.500 0.031 0.000 2.275 510 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 510 R C 0.898 177.214 176.300 0.027 0.000 0.989 510 R CA 0.942 57.059 56.100 0.029 0.000 1.016 510 R CB -0.158 30.154 30.300 0.019 0.000 0.918 510 R HN 0.714 nan 8.270 nan 0.000 0.473 511 D N 0.873 121.290 120.400 0.027 0.000 3.038 511 D HA -0.004 4.636 4.640 -0.000 0.000 0.243 511 D C -0.783 175.541 176.300 0.041 0.000 1.245 511 D CA -0.338 53.678 54.000 0.027 0.000 0.871 511 D CB -0.485 40.328 40.800 0.022 0.000 1.089 511 D HN 0.260 nan 8.370 nan 0.000 0.464 512 D N 0.184 120.615 120.400 0.052 0.000 2.741 512 D HA -0.012 4.628 4.640 -0.000 0.000 0.233 512 D C 1.422 177.767 176.300 0.076 0.000 1.160 512 D CA -0.016 54.035 54.000 0.084 0.000 1.003 512 D CB 0.294 41.164 40.800 0.116 0.000 1.064 512 D HN 0.125 nan 8.370 nan 0.000 0.503 513 T N 1.418 116.010 114.554 0.065 0.000 2.635 513 T HA -0.313 4.037 4.350 -0.000 0.000 0.265 513 T C 1.728 176.454 174.700 0.044 0.000 1.058 513 T CA 1.658 63.785 62.100 0.044 0.000 1.162 513 T CB -0.486 68.415 68.868 0.055 0.000 0.859 513 T HN 0.440 nan 8.240 nan 0.000 0.449 514 F N 1.220 121.141 119.950 -0.048 0.000 2.010 514 F HA -0.092 4.435 4.527 -0.000 0.000 0.296 514 F C 2.885 178.600 175.800 -0.141 0.000 1.146 514 F CA 2.295 60.245 58.000 -0.083 0.000 1.181 514 F CB -0.926 38.032 39.000 -0.070 0.000 0.965 514 F HN 0.158 nan 8.300 nan 0.000 0.480 515 S N 0.090 115.929 115.700 0.231 0.000 2.389 515 S HA -0.254 4.216 4.470 -0.000 0.000 0.231 515 S C 2.068 176.457 174.600 -0.353 0.000 1.052 515 S CA 1.604 59.790 58.200 -0.022 0.000 1.053 515 S CB -0.803 62.537 63.200 0.233 0.000 0.886 515 S HN 0.316 nan 8.310 nan 0.000 0.456 516 V N 1.343 121.140 119.914 -0.196 0.000 2.287 516 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 516 V C 1.871 177.786 176.094 -0.298 0.000 1.053 516 V CA 1.749 63.924 62.300 -0.208 0.000 1.027 516 V CB -1.436 30.316 31.823 -0.118 0.000 0.646 516 V HN 0.722 nan 8.190 nan 0.000 0.447 520 G N -0.505 108.136 108.800 -0.266 0.000 2.422 520 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 520 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 520 G C 1.165 175.910 174.900 -0.258 0.000 1.140 520 G CA 0.808 45.749 45.100 -0.265 0.000 0.775 520 G HN 0.315 nan 8.290 nan 0.000 0.545 521 H N -0.257 118.726 119.070 -0.144 0.000 2.403 521 H HA 0.008 4.563 4.556 -0.000 0.000 0.298 521 H C 2.730 177.984 175.328 -0.124 0.000 1.059 521 H CA 0.873 56.857 56.048 -0.105 0.000 1.363 521 H CB -0.470 29.248 29.762 -0.074 0.000 1.410 521 H HN 0.282 nan 8.280 nan 0.000 0.528 522 C N 0.528 119.822 119.300 -0.010 0.000 2.413 522 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 522 C C 2.786 177.683 174.990 -0.156 0.000 1.265 522 C CA 0.836 59.789 59.018 -0.109 0.000 1.752 522 C CB -0.935 26.809 27.740 0.007 0.000 1.998 522 C HN 0.449 nan 8.230 nan 0.000 0.489 523 I N -0.739 119.785 120.570 -0.076 0.000 3.968 523 I HA 0.089 4.259 4.170 -0.000 0.000 0.328 523 I C 1.134 177.257 176.117 0.010 0.000 1.290 523 I CA 0.215 61.511 61.300 -0.007 0.000 1.163 523 I CB -0.232 37.766 38.000 -0.004 0.000 1.024 523 I HN 0.245 nan 8.210 nan 0.000 0.413 527 I N 2.805 123.317 120.570 -0.097 0.000 2.352 527 I HA 0.392 4.562 4.170 -0.000 0.000 0.303 527 I C 1.080 177.108 176.117 -0.147 0.000 1.194 527 I CA 1.355 62.563 61.300 -0.153 0.000 1.518 527 I CB -0.312 37.663 38.000 -0.042 0.000 1.489 527 I HN 0.650 nan 8.210 nan 0.000 0.702 528 G N 3.006 111.679 108.800 -0.211 0.000 2.870 528 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 528 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 528 G C 0.043 174.847 174.900 -0.161 0.000 0.973 528 G CA -0.653 44.362 45.100 -0.142 0.000 0.807 528 G HN 0.489 nan 8.290 nan 0.000 0.573 529 D N 0.000 120.234 120.400 -0.277 0.000 6.856 529 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 529 D CA 0.000 53.857 54.000 -0.239 0.000 0.868 529 D CB 0.000 40.651 40.800 -0.249 0.000 0.688 529 D HN 0.000 nan 8.370 nan 0.000 0.683