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 3g4k_1_A DATA FIRST_RESID 248 DATA SEQUENCE FGVKTEQEDV LAKELEDVNK WGLHVFRIAE LSGNRPLTVI MHTIFQERDL DATA SEQUENCE LKTFKIPVDT LITYLMTLED HYHADVAYHN NIHAADVVQS THVLLSTPAL DATA SEQUENCE EAVFTDLEIL AAIFASAIHD VDHPGVSNQF LINTNSELAL MYNDSSVLEN DATA SEQUENCE HHLAVGFKLL QEENCDIFQN LTKKQRQSLR KMVIDIVLAT DMSKHMNLLA DATA SEQUENCE DLKTMVETKK VTSSGVLLLD NYSDRIQVLQ NMVHCADLSN PTKPLQLYRQ DATA SEQUENCE WTDRIMEEFF RQGDRERERG MEISPMCDKH NASVEKSQVG FIDYIVHPLW DATA SEQUENCE ETWADLVHPD AQDILDTLED NREWYQSTIP 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 248 F HA 0.000 nan 4.527 nan 0.000 0.279 248 F C 0.000 175.802 175.800 0.003 0.000 0.967 248 F CA 0.000 58.001 58.000 0.001 0.000 1.383 248 F CB 0.000 39.000 39.000 0.001 0.000 1.145 249 G N 1.121 110.054 108.800 0.221 0.000 2.195 249 G HA2 -0.149 3.807 3.960 -0.006 0.000 0.246 249 G HA3 -0.149 3.807 3.960 -0.006 0.000 0.246 249 G C -0.171 174.785 174.900 0.094 0.000 0.984 249 G CA 0.067 45.236 45.100 0.116 0.000 0.633 249 G HN 1.078 nan 8.290 nan 0.000 0.525 250 V N -2.009 117.973 119.914 0.113 0.000 2.667 250 V HA 0.808 4.925 4.120 -0.006 0.000 0.308 250 V C 0.463 176.567 176.094 0.017 0.000 1.048 250 V CA -1.627 60.710 62.300 0.062 0.000 0.928 250 V CB 1.583 33.445 31.823 0.064 0.000 1.004 250 V HN 0.287 nan 8.190 nan 0.000 0.444 251 K N 2.554 122.953 120.400 -0.002 0.000 2.436 251 K HA 0.263 4.579 4.320 -0.006 0.000 0.275 251 K C 0.870 177.429 176.600 -0.069 0.000 0.999 251 K CA 0.498 56.766 56.287 -0.031 0.000 0.980 251 K CB 0.458 32.948 32.500 -0.017 0.000 0.919 251 K HN 1.062 nan 8.250 nan 0.000 0.484 252 T N -0.570 113.920 114.554 -0.106 0.000 2.734 252 T HA 0.007 4.354 4.350 -0.006 0.000 0.314 252 T C 1.076 175.732 174.700 -0.073 0.000 1.057 252 T CA -0.579 61.446 62.100 -0.124 0.000 1.047 252 T CB 0.657 69.442 68.868 -0.138 0.000 0.991 252 T HN 0.454 nan 8.240 nan 0.000 0.540 253 E N 0.120 120.280 120.200 -0.067 0.000 2.106 253 E HA -0.137 4.210 4.350 -0.006 0.000 0.192 253 E C 2.166 178.745 176.600 -0.035 0.000 0.984 253 E CA 1.162 57.537 56.400 -0.042 0.000 0.806 253 E CB -0.415 29.263 29.700 -0.037 0.000 0.750 253 E HN 0.866 nan 8.360 nan 0.000 0.458 254 Q N 0.824 120.599 119.800 -0.041 0.000 2.050 254 Q HA -0.188 4.148 4.340 -0.006 0.000 0.202 254 Q C 1.859 177.842 176.000 -0.029 0.000 0.980 254 Q CA 1.596 57.379 55.803 -0.033 0.000 0.840 254 Q CB 0.055 28.770 28.738 -0.038 0.000 0.898 254 Q HN 0.289 nan 8.270 nan 0.000 0.424 255 E N 0.162 120.340 120.200 -0.036 0.000 2.118 255 E HA -0.229 4.117 4.350 -0.006 0.000 0.195 255 E C 1.546 178.136 176.600 -0.016 0.000 0.992 255 E CA 1.332 57.715 56.400 -0.028 0.000 0.804 255 E CB -0.041 29.638 29.700 -0.035 0.000 0.741 255 E HN 0.419 nan 8.360 nan 0.000 0.458 256 D N -0.128 120.262 120.400 -0.017 0.000 2.103 256 D HA -0.123 4.513 4.640 -0.006 0.000 0.199 256 D C 1.883 178.182 176.300 -0.003 0.000 0.978 256 D CA 0.845 54.840 54.000 -0.008 0.000 0.829 256 D CB 0.159 40.954 40.800 -0.009 0.000 0.981 256 D HN -0.055 nan 8.370 nan 0.000 0.464 257 V N 0.612 120.522 119.914 -0.006 0.000 2.332 257 V HA -0.201 3.915 4.120 -0.006 0.000 0.248 257 V C 2.497 178.593 176.094 0.004 0.000 1.055 257 V CA 1.470 63.770 62.300 0.000 0.000 1.038 257 V CB -0.631 31.190 31.823 -0.003 0.000 0.651 257 V HN 0.303 nan 8.190 nan 0.000 0.450 258 L N 1.056 122.278 121.223 -0.001 0.000 2.017 258 L HA -0.105 4.231 4.340 -0.006 0.000 0.208 258 L C 2.487 179.360 176.870 0.005 0.000 1.073 258 L CA 2.431 57.271 54.840 0.001 0.000 0.745 258 L CB -1.090 40.965 42.059 -0.006 0.000 0.894 258 L HN 0.220 nan 8.230 nan 0.000 0.432 259 A N -0.609 122.215 122.820 0.007 0.000 1.908 259 A HA -0.276 4.040 4.320 -0.006 0.000 0.218 259 A C 2.350 179.941 177.584 0.011 0.000 1.181 259 A CA 2.201 54.245 52.037 0.012 0.000 0.627 259 A CB -0.577 18.431 19.000 0.014 0.000 0.818 259 A HN 0.546 nan 8.150 nan 0.000 0.445 260 K N -0.639 119.767 120.400 0.010 0.000 2.057 260 K HA -0.122 4.194 4.320 -0.006 0.000 0.207 260 K C 2.005 178.610 176.600 0.009 0.000 1.049 260 K CA 1.306 57.599 56.287 0.011 0.000 0.931 260 K CB -0.123 32.384 32.500 0.013 0.000 0.714 260 K HN 0.391 nan 8.250 nan 0.000 0.440 261 E N 0.979 121.187 120.200 0.013 0.000 2.110 261 E HA -0.157 4.189 4.350 -0.006 0.000 0.193 261 E C 1.958 178.550 176.600 -0.014 0.000 0.988 261 E CA 0.999 57.404 56.400 0.009 0.000 0.804 261 E CB -0.132 29.585 29.700 0.028 0.000 0.745 261 E HN 0.317 nan 8.360 nan 0.000 0.458 262 L N 0.900 122.120 121.223 -0.005 0.000 2.456 262 L HA -0.118 4.218 4.340 -0.006 0.000 0.224 262 L C 1.975 178.844 176.870 -0.001 0.000 1.148 262 L CA 0.582 55.418 54.840 -0.006 0.000 0.825 262 L CB -0.257 41.804 42.059 0.003 0.000 0.937 262 L HN 0.071 nan 8.230 nan 0.000 0.450 263 E N -0.097 120.103 120.200 -0.000 0.000 2.333 263 E HA -0.179 4.167 4.350 -0.006 0.000 0.198 263 E C 0.603 177.204 176.600 0.002 0.000 1.007 263 E CA 0.698 57.101 56.400 0.006 0.000 0.845 263 E CB 0.035 29.739 29.700 0.006 0.000 0.766 263 E HN 0.449 nan 8.360 nan 0.000 0.507 264 D N 0.186 120.573 120.400 -0.022 0.000 2.336 264 D HA -0.027 4.610 4.640 -0.006 0.000 0.228 264 D C 1.361 177.658 176.300 -0.004 0.000 1.120 264 D CA 0.056 54.035 54.000 -0.035 0.000 0.839 264 D CB 0.578 41.307 40.800 -0.118 0.000 0.932 264 D HN -0.011 nan 8.370 nan 0.000 0.509 265 V N 0.976 120.906 119.914 0.026 0.000 2.626 265 V HA -0.177 3.939 4.120 -0.006 0.000 0.252 265 V C 1.119 177.323 176.094 0.182 0.000 1.067 265 V CA 1.420 63.757 62.300 0.063 0.000 1.081 265 V CB -0.142 31.697 31.823 0.027 0.000 0.686 265 V HN 0.159 nan 8.190 nan 0.000 0.468 266 N N 0.332 119.131 118.700 0.164 0.000 2.383 266 N HA 0.094 4.830 4.740 -0.006 0.000 0.192 266 N C 0.138 175.712 175.510 0.107 0.000 1.141 266 N CA 0.310 53.452 53.050 0.153 0.000 0.851 266 N CB 0.138 38.691 38.487 0.109 0.000 0.976 266 N HN 0.558 nan 8.380 nan 0.000 0.465 267 K N -0.104 120.356 120.400 0.100 0.000 2.221 267 K HA 0.167 4.483 4.320 -0.006 0.000 0.258 267 K C -0.480 176.215 176.600 0.158 0.000 0.944 267 K CA -0.697 55.656 56.287 0.110 0.000 0.823 267 K CB 1.856 34.385 32.500 0.047 0.000 1.113 267 K HN 0.076 nan 8.250 nan 0.000 0.431 268 W N 2.290 123.578 121.300 -0.019 0.000 2.322 268 W HA 0.025 4.681 4.660 -0.007 0.000 0.328 268 W C 0.577 177.083 176.519 -0.022 0.000 1.395 268 W CA 1.623 58.954 57.345 -0.023 0.000 1.267 268 W CB 0.574 30.009 29.460 -0.041 0.000 1.259 268 W HN 1.001 nan 8.180 nan 0.000 0.560 269 G N 4.309 112.980 108.800 -0.215 0.000 2.134 269 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.209 269 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.209 269 G C -0.351 174.497 174.900 -0.087 0.000 0.993 269 G CA -0.231 44.808 45.100 -0.102 0.000 0.669 269 G HN 0.624 nan 8.290 nan 0.000 0.519 270 L N 1.211 122.354 121.223 -0.134 0.000 2.573 270 L HA 0.255 4.591 4.340 -0.006 0.000 0.290 270 L C 0.953 177.779 176.870 -0.073 0.000 1.247 270 L CA 0.487 55.230 54.840 -0.161 0.000 0.876 270 L CB -0.018 41.974 42.059 -0.112 0.000 1.123 270 L HN 0.371 nan 8.230 nan 0.000 0.505 271 H N 4.341 123.395 119.070 -0.026 0.000 3.195 271 H HA 0.064 4.616 4.556 -0.006 0.000 0.241 271 H C 1.162 176.461 175.328 -0.050 0.000 1.823 271 H CA -0.053 55.986 56.048 -0.013 0.000 1.466 271 H CB 0.422 30.184 29.762 0.000 0.000 1.819 271 H HN 0.636 nan 8.280 nan 0.000 0.575 272 V N 1.946 121.845 119.914 -0.025 0.000 2.515 272 V HA -0.261 3.855 4.120 -0.006 0.000 0.250 272 V C 1.378 177.319 176.094 -0.255 0.000 1.058 272 V CA 1.732 63.922 62.300 -0.184 0.000 1.064 272 V CB -0.447 31.212 31.823 -0.272 0.000 0.675 272 V HN 0.555 nan 8.190 nan 0.000 0.461 273 F N 0.240 120.142 119.950 -0.079 0.000 2.206 273 F HA 0.024 4.547 4.527 -0.006 0.000 0.298 273 F C 2.576 178.324 175.800 -0.087 0.000 1.090 273 F CA 1.781 59.701 58.000 -0.134 0.000 1.323 273 F CB -0.576 38.290 39.000 -0.223 0.000 1.028 273 F HN 0.027 nan 8.300 nan 0.000 0.492 274 R N 0.762 121.330 120.500 0.114 0.000 2.081 274 R HA -0.137 4.199 4.340 -0.006 0.000 0.235 274 R C 2.214 178.531 176.300 0.029 0.000 1.131 274 R CA 1.429 57.562 56.100 0.056 0.000 0.960 274 R CB -0.506 29.829 30.300 0.058 0.000 0.856 274 R HN 0.273 nan 8.270 nan 0.000 0.436 275 I N 0.677 121.257 120.570 0.017 0.000 2.208 275 I HA -0.293 3.873 4.170 -0.006 0.000 0.245 275 I C 2.533 178.634 176.117 -0.028 0.000 1.097 275 I CA 1.358 62.650 61.300 -0.012 0.000 1.363 275 I CB -0.338 37.643 38.000 -0.032 0.000 1.051 275 I HN 0.283 nan 8.210 nan 0.000 0.413 276 A N 0.418 123.215 122.820 -0.038 0.000 1.883 276 A HA -0.259 4.057 4.320 -0.006 0.000 0.217 276 A C 2.212 179.786 177.584 -0.017 0.000 1.186 276 A CA 1.961 53.975 52.037 -0.037 0.000 0.624 276 A CB -0.633 18.346 19.000 -0.036 0.000 0.822 276 A HN 0.462 nan 8.150 nan 0.000 0.444 277 E N -0.295 119.905 120.200 -0.001 0.000 2.028 277 E HA -0.130 4.217 4.350 -0.006 0.000 0.191 277 E C 1.979 178.571 176.600 -0.013 0.000 0.988 277 E CA 1.203 57.600 56.400 -0.006 0.000 0.799 277 E CB -0.307 29.391 29.700 -0.004 0.000 0.755 277 E HN 0.601 nan 8.360 nan 0.000 0.447 278 L N 1.022 122.238 121.223 -0.011 0.000 2.131 278 L HA -0.142 4.194 4.340 -0.006 0.000 0.210 278 L C 2.410 179.268 176.870 -0.020 0.000 1.092 278 L CA 1.214 56.045 54.840 -0.014 0.000 0.759 278 L CB -0.301 41.754 42.059 -0.007 0.000 0.903 278 L HN 0.170 nan 8.230 nan 0.000 0.435 279 S N -0.768 114.918 115.700 -0.023 0.000 2.593 279 S HA 0.182 4.648 4.470 -0.006 0.000 0.217 279 S C 1.329 175.911 174.600 -0.031 0.000 0.966 279 S CA 0.198 58.381 58.200 -0.029 0.000 0.914 279 S CB 0.198 63.378 63.200 -0.034 0.000 0.776 279 S HN 0.490 nan 8.310 nan 0.000 0.523 280 G N 2.046 110.830 108.800 -0.027 0.000 2.272 280 G HA2 -0.323 3.633 3.960 -0.006 0.000 0.280 280 G HA3 -0.323 3.633 3.960 -0.006 0.000 0.280 280 G C 0.181 175.065 174.900 -0.026 0.000 1.067 280 G CA 0.051 45.135 45.100 -0.026 0.000 0.902 280 G HN 0.975 nan 8.290 nan 0.000 0.500 281 N N -1.251 117.433 118.700 -0.026 0.000 2.758 281 N HA -0.188 4.548 4.740 -0.006 0.000 0.248 281 N C 0.766 176.253 175.510 -0.038 0.000 1.076 281 N CA 1.613 54.647 53.050 -0.028 0.000 0.696 281 N CB -0.561 37.916 38.487 -0.018 0.000 0.979 281 N HN 0.798 nan 8.380 nan 0.000 0.550 282 R N -0.321 120.152 120.500 -0.045 0.000 2.834 282 R HA 0.193 4.529 4.340 -0.006 0.000 0.362 282 R C -1.713 174.548 176.300 -0.066 0.000 1.147 282 R CA -0.880 55.187 56.100 -0.055 0.000 1.125 282 R CB 0.842 31.112 30.300 -0.051 0.000 1.361 282 R HN 0.314 nan 8.270 nan 0.000 0.598 283 P HA -0.170 nan 4.420 nan 0.000 0.217 283 P C 1.355 178.592 177.300 -0.105 0.000 1.150 283 P CA 0.771 63.816 63.100 -0.093 0.000 0.832 283 P CB 0.378 32.006 31.700 -0.120 0.000 0.787 284 L N -0.126 121.019 121.223 -0.130 0.000 2.072 284 L HA -0.046 4.290 4.340 -0.006 0.000 0.205 284 L C 2.288 179.103 176.870 -0.093 0.000 1.079 284 L CA 2.198 56.954 54.840 -0.140 0.000 0.752 284 L CB -1.675 40.267 42.059 -0.196 0.000 0.906 284 L HN -0.098 nan 8.230 nan 0.000 0.436 285 T N -0.553 113.952 114.554 -0.082 0.000 2.674 285 T HA -0.180 4.167 4.350 -0.006 0.000 0.265 285 T C 1.944 176.626 174.700 -0.029 0.000 1.039 285 T CA 2.128 64.189 62.100 -0.065 0.000 1.150 285 T CB -0.611 68.214 68.868 -0.071 0.000 0.864 285 T HN 0.398 nan 8.240 nan 0.000 0.427 286 V N 0.040 119.937 119.914 -0.028 0.000 2.427 286 V HA -0.033 4.083 4.120 -0.006 0.000 0.248 286 V C 2.230 178.339 176.094 0.024 0.000 1.051 286 V CA 1.350 63.656 62.300 0.009 0.000 1.048 286 V CB -0.982 30.836 31.823 -0.009 0.000 0.666 286 V HN 0.457 nan 8.190 nan 0.000 0.456 287 I N -0.644 119.915 120.570 -0.019 0.000 2.286 287 I HA -0.130 4.036 4.170 -0.006 0.000 0.245 287 I C 2.864 178.972 176.117 -0.015 0.000 1.104 287 I CA 1.665 62.946 61.300 -0.032 0.000 1.397 287 I CB -0.294 37.668 38.000 -0.063 0.000 1.072 287 I HN 0.230 nan 8.210 nan 0.000 0.417 288 M N -0.298 119.297 119.600 -0.009 0.000 2.117 288 M HA -0.257 4.219 4.480 -0.006 0.000 0.262 288 M C 2.495 178.811 176.300 0.028 0.000 1.065 288 M CA 1.924 57.231 55.300 0.012 0.000 1.114 288 M CB -1.384 31.166 32.600 -0.083 0.000 1.361 288 M HN 0.313 nan 8.290 nan 0.000 0.408 289 H N 0.258 119.282 119.070 -0.076 0.000 2.353 289 H HA -0.090 4.462 4.556 -0.007 0.000 0.300 289 H C 1.758 177.114 175.328 0.046 0.000 1.090 289 H CA 2.519 58.544 56.048 -0.039 0.000 1.327 289 H CB -0.122 29.612 29.762 -0.047 0.000 1.383 289 H HN 0.264 nan 8.280 nan 0.000 0.508 290 T N 0.540 115.076 114.554 -0.031 0.000 2.684 290 T HA -0.136 4.211 4.350 -0.006 0.000 0.267 290 T C 2.197 176.842 174.700 -0.092 0.000 1.036 290 T CA 1.716 63.768 62.100 -0.081 0.000 1.148 290 T CB -0.279 68.572 68.868 -0.028 0.000 0.863 290 T HN 0.296 nan 8.240 nan 0.000 0.436 291 I N -0.101 120.427 120.570 -0.071 0.000 2.252 291 I HA -0.101 4.065 4.170 -0.006 0.000 0.245 291 I C 2.009 178.150 176.117 0.040 0.000 1.102 291 I CA 1.166 62.380 61.300 -0.143 0.000 1.385 291 I CB -0.317 37.551 38.000 -0.221 0.000 1.064 291 I HN 0.125 nan 8.210 nan 0.000 0.414 292 F N 0.937 120.827 119.950 -0.101 0.000 2.134 292 F HA -0.219 4.304 4.527 -0.007 0.000 0.299 292 F C 2.715 178.473 175.800 -0.069 0.000 1.097 292 F CA 1.286 59.262 58.000 -0.039 0.000 1.264 292 F CB -0.672 38.324 39.000 -0.006 0.000 1.001 292 F HN 0.085 nan 8.300 nan 0.000 0.479 293 Q N 0.015 119.817 119.800 0.003 0.000 2.020 293 Q HA -0.226 4.110 4.340 -0.006 0.000 0.202 293 Q C 2.225 178.214 176.000 -0.018 0.000 0.982 293 Q CA 1.620 57.386 55.803 -0.062 0.000 0.838 293 Q CB -0.727 27.897 28.738 -0.189 0.000 0.899 293 Q HN 0.375 nan 8.270 nan 0.000 0.423 294 E N 0.983 121.171 120.200 -0.019 0.000 2.097 294 E HA -0.165 4.181 4.350 -0.006 0.000 0.196 294 E C 1.573 178.198 176.600 0.040 0.000 1.000 294 E CA 1.312 57.723 56.400 0.018 0.000 0.804 294 E CB 0.044 29.761 29.700 0.028 0.000 0.740 294 E HN 0.176 nan 8.360 nan 0.000 0.454 295 R N -0.089 120.430 120.500 0.030 0.000 2.310 295 R HA 0.024 4.361 4.340 -0.006 0.000 0.202 295 R C 0.065 176.368 176.300 0.005 0.000 0.933 295 R CA 0.639 56.757 56.100 0.030 0.000 1.054 295 R CB 0.150 30.459 30.300 0.014 0.000 0.985 295 R HN 0.106 nan 8.270 nan 0.000 0.489 296 D N 0.240 120.645 120.400 0.007 0.000 2.772 296 D HA -0.179 4.458 4.640 -0.006 0.000 0.233 296 D C 0.480 176.785 176.300 0.008 0.000 1.143 296 D CA 0.442 54.447 54.000 0.007 0.000 0.700 296 D CB -1.051 39.746 40.800 -0.005 0.000 1.076 296 D HN 0.257 nan 8.370 nan 0.000 0.430 297 L N -0.740 120.494 121.223 0.019 0.000 2.217 297 L HA -0.085 4.251 4.340 -0.006 0.000 0.211 297 L C 2.368 179.366 176.870 0.212 0.000 1.107 297 L CA 0.480 55.366 54.840 0.078 0.000 0.783 297 L CB -0.192 41.729 42.059 -0.230 0.000 0.919 297 L HN 0.188 nan 8.230 nan 0.000 0.442 298 L N -0.309 121.035 121.223 0.201 0.000 2.027 298 L HA -0.192 4.145 4.340 -0.006 0.000 0.206 298 L C 2.553 179.498 176.870 0.124 0.000 1.074 298 L CA 1.678 56.643 54.840 0.208 0.000 0.745 298 L CB -0.547 41.618 42.059 0.176 0.000 0.898 298 L HN 0.082 nan 8.230 nan 0.000 0.433 299 K N -0.894 119.543 120.400 0.062 0.000 2.025 299 K HA -0.116 4.200 4.320 -0.006 0.000 0.207 299 K C 2.110 178.679 176.600 -0.052 0.000 1.049 299 K CA 1.814 58.107 56.287 0.011 0.000 0.933 299 K CB -0.411 32.086 32.500 -0.004 0.000 0.714 299 K HN 0.275 nan 8.250 nan 0.000 0.438 300 T N 0.604 115.079 114.554 -0.132 0.000 2.746 300 T HA -0.110 4.236 4.350 -0.006 0.000 0.267 300 T C 1.126 175.494 174.700 -0.553 0.000 1.039 300 T CA 1.316 63.181 62.100 -0.392 0.000 1.142 300 T CB -0.133 68.392 68.868 -0.572 0.000 0.866 300 T HN 0.088 nan 8.240 nan 0.000 0.444 301 F N 0.694 120.671 119.950 0.044 0.000 2.639 301 F HA 0.376 4.900 4.527 -0.005 0.000 0.302 301 F C 0.590 176.432 175.800 0.070 0.000 1.097 301 F CA -0.579 57.460 58.000 0.065 0.000 1.294 301 F CB 0.114 39.172 39.000 0.098 0.000 1.027 301 F HN -0.206 nan 8.300 nan 0.000 0.550 302 K N 1.069 121.554 120.400 0.143 0.000 3.148 302 K HA -0.205 4.111 4.320 -0.006 0.000 0.267 302 K C -0.405 176.271 176.600 0.126 0.000 0.996 302 K CA 0.504 56.855 56.287 0.107 0.000 0.737 302 K CB -2.218 30.330 32.500 0.079 0.000 1.308 302 K HN 0.398 nan 8.250 nan 0.000 0.470 303 I N 1.898 122.561 120.570 0.155 0.000 2.337 303 I HA 0.112 4.279 4.170 -0.006 0.000 0.291 303 I C -1.733 174.441 176.117 0.095 0.000 1.046 303 I CA -2.183 59.193 61.300 0.127 0.000 1.324 303 I CB 0.628 38.735 38.000 0.178 0.000 1.409 303 I HN -0.131 nan 8.210 nan 0.000 0.494 304 P HA -0.041 nan 4.420 nan 0.000 0.268 304 P C 0.826 178.161 177.300 0.058 0.000 1.204 304 P CA 0.004 63.136 63.100 0.054 0.000 0.768 304 P CB 1.071 32.793 31.700 0.036 0.000 0.842 305 V N 3.229 123.184 119.914 0.069 0.000 2.407 305 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 305 V C 1.649 177.767 176.094 0.040 0.000 1.055 305 V CA 2.555 64.905 62.300 0.084 0.000 1.049 305 V CB -0.864 31.024 31.823 0.109 0.000 0.662 305 V HN 0.645 nan 8.190 nan 0.000 0.455 306 D N -1.429 118.986 120.400 0.024 0.000 2.144 306 D HA -0.171 4.466 4.640 -0.006 0.000 0.200 306 D C 1.954 178.260 176.300 0.009 0.000 0.978 306 D CA 1.798 55.802 54.000 0.007 0.000 0.833 306 D CB -0.879 39.927 40.800 0.009 0.000 0.961 306 D HN 0.472 nan 8.370 nan 0.000 0.470 307 T N 1.164 115.727 114.554 0.016 0.000 2.746 307 T HA -0.115 4.232 4.350 -0.006 0.000 0.267 307 T C 1.925 176.636 174.700 0.017 0.000 1.039 307 T CA 1.007 63.115 62.100 0.013 0.000 1.142 307 T CB -0.362 68.505 68.868 -0.002 0.000 0.866 307 T HN 0.075 nan 8.240 nan 0.000 0.444 308 L N 1.100 122.326 121.223 0.004 0.000 2.017 308 L HA -0.013 4.323 4.340 -0.006 0.000 0.208 308 L C 2.077 178.948 176.870 0.001 0.000 1.073 308 L CA 1.579 56.410 54.840 -0.016 0.000 0.745 308 L CB -0.677 41.367 42.059 -0.025 0.000 0.894 308 L HN 0.143 nan 8.230 nan 0.000 0.432 309 I N -0.597 119.963 120.570 -0.017 0.000 2.252 309 I HA -0.236 3.930 4.170 -0.006 0.000 0.245 309 I C 2.353 178.452 176.117 -0.031 0.000 1.102 309 I CA 1.592 62.860 61.300 -0.054 0.000 1.385 309 I CB -1.806 36.132 38.000 -0.102 0.000 1.064 309 I HN 0.304 nan 8.210 nan 0.000 0.414 310 T N 0.409 114.961 114.554 -0.002 0.000 2.708 310 T HA -0.245 4.101 4.350 -0.006 0.000 0.266 310 T C 1.880 176.589 174.700 0.016 0.000 1.037 310 T CA 1.570 63.674 62.100 0.007 0.000 1.146 310 T CB -0.588 68.295 68.868 0.024 0.000 0.865 310 T HN 0.312 nan 8.240 nan 0.000 0.435 311 Y N 1.791 122.059 120.300 -0.053 0.000 2.145 311 Y HA -0.086 4.460 4.550 -0.008 0.000 0.286 311 Y C 2.038 177.914 175.900 -0.040 0.000 1.145 311 Y CA 1.133 59.203 58.100 -0.050 0.000 1.148 311 Y CB -0.567 37.843 38.460 -0.084 0.000 0.981 311 Y HN 0.111 nan 8.280 nan 0.000 0.507 312 L N -0.556 120.615 121.223 -0.087 0.000 2.046 312 L HA -0.298 4.038 4.340 -0.006 0.000 0.208 312 L C 2.570 179.333 176.870 -0.178 0.000 1.077 312 L CA 1.801 56.546 54.840 -0.159 0.000 0.747 312 L CB -0.549 41.463 42.059 -0.078 0.000 0.896 312 L HN 0.344 nan 8.230 nan 0.000 0.432 313 M N -1.091 118.436 119.600 -0.121 0.000 2.117 313 M HA -0.178 4.299 4.480 -0.006 0.000 0.262 313 M C 2.309 178.564 176.300 -0.075 0.000 1.065 313 M CA 1.878 57.128 55.300 -0.083 0.000 1.114 313 M CB -0.675 31.891 32.600 -0.057 0.000 1.361 313 M HN 0.239 nan 8.290 nan 0.000 0.408 314 T N 1.360 115.846 114.554 -0.112 0.000 2.684 314 T HA -0.169 4.178 4.350 -0.006 0.000 0.267 314 T C 1.705 176.371 174.700 -0.057 0.000 1.036 314 T CA 1.398 63.459 62.100 -0.065 0.000 1.148 314 T CB -0.395 68.398 68.868 -0.125 0.000 0.863 314 T HN 0.243 nan 8.240 nan 0.000 0.436 315 L N 1.283 122.306 121.223 -0.334 0.000 2.012 315 L HA -0.060 4.276 4.340 -0.006 0.000 0.210 315 L C 2.474 179.379 176.870 0.058 0.000 1.073 315 L CA 2.052 56.733 54.840 -0.265 0.000 0.748 315 L CB -0.668 41.110 42.059 -0.469 0.000 0.891 315 L HN 0.285 nan 8.230 nan 0.000 0.431 316 E N -0.883 119.335 120.200 0.031 0.000 2.110 316 E HA -0.256 4.090 4.350 -0.006 0.000 0.193 316 E C 1.696 178.386 176.600 0.151 0.000 0.988 316 E CA 1.431 57.896 56.400 0.108 0.000 0.804 316 E CB -0.080 29.610 29.700 -0.017 0.000 0.745 316 E HN 0.529 nan 8.360 nan 0.000 0.458 317 D N -0.495 119.957 120.400 0.087 0.000 2.221 317 D HA -0.142 4.494 4.640 -0.006 0.000 0.204 317 D C 1.025 177.312 176.300 -0.022 0.000 0.982 317 D CA 1.053 55.071 54.000 0.030 0.000 0.857 317 D CB -0.149 40.648 40.800 -0.005 0.000 0.934 317 D HN 0.384 nan 8.370 nan 0.000 0.475 318 H N -1.883 117.207 119.070 0.033 0.000 2.539 318 H HA 0.147 4.699 4.556 -0.006 0.000 0.269 318 H C -0.299 175.051 175.328 0.036 0.000 0.980 318 H CA -0.101 55.957 56.048 0.017 0.000 1.152 318 H CB -0.043 29.682 29.762 -0.062 0.000 1.407 318 H HN 0.103 nan 8.280 nan 0.000 0.564 319 Y N 0.633 121.028 120.300 0.158 0.000 2.309 319 Y HA 0.117 4.664 4.550 -0.004 0.000 0.327 319 Y C 0.629 176.677 175.900 0.246 0.000 1.172 319 Y CA -0.244 57.955 58.100 0.165 0.000 1.280 319 Y CB 0.545 39.036 38.460 0.052 0.000 1.234 319 Y HN 0.240 nan 8.280 nan 0.000 0.512 320 H N 1.988 121.175 119.070 0.195 0.000 2.604 320 H HA 0.263 4.814 4.556 -0.007 0.000 0.306 320 H C 0.426 175.822 175.328 0.112 0.000 1.075 320 H CA -0.132 55.988 56.048 0.120 0.000 1.357 320 H CB 1.480 31.314 29.762 0.121 0.000 1.426 320 H HN 0.968 nan 8.280 nan 0.000 0.470 321 A N 3.379 126.296 122.820 0.163 0.000 2.019 321 A HA -0.186 4.131 4.320 -0.006 0.000 0.219 321 A C 1.823 179.466 177.584 0.099 0.000 1.164 321 A CA 1.541 53.639 52.037 0.101 0.000 0.644 321 A CB -0.131 18.898 19.000 0.047 0.000 0.805 321 A HN 0.850 nan 8.150 nan 0.000 0.449 322 D N -0.625 119.843 120.400 0.113 0.000 2.340 322 D HA 0.046 4.682 4.640 -0.006 0.000 0.220 322 D C 0.132 176.507 176.300 0.125 0.000 1.039 322 D CA 0.162 54.221 54.000 0.099 0.000 0.866 322 D CB -0.301 40.548 40.800 0.082 0.000 0.913 322 D HN 0.160 nan 8.370 nan 0.000 0.523 323 V N 1.463 121.478 119.914 0.168 0.000 2.406 323 V HA 0.364 4.480 4.120 -0.006 0.000 0.272 323 V C 1.460 177.632 176.094 0.130 0.000 1.043 323 V CA -0.147 62.250 62.300 0.162 0.000 0.915 323 V CB 1.124 33.063 31.823 0.192 0.000 0.988 323 V HN 0.202 nan 8.190 nan 0.000 0.466 324 A N 4.069 126.959 122.820 0.115 0.000 1.929 324 A HA -0.113 4.204 4.320 -0.006 0.000 0.216 324 A C 1.758 179.417 177.584 0.125 0.000 1.176 324 A CA 1.505 53.601 52.037 0.098 0.000 0.628 324 A CB -0.264 18.782 19.000 0.076 0.000 0.816 324 A HN 0.907 nan 8.150 nan 0.000 0.444 325 Y N -0.908 119.375 120.300 -0.029 0.000 2.447 325 Y HA 0.200 4.746 4.550 -0.007 0.000 0.286 325 Y C 0.759 176.525 175.900 -0.223 0.000 1.153 325 Y CA 0.557 58.580 58.100 -0.128 0.000 1.241 325 Y CB 0.233 38.471 38.460 -0.370 0.000 1.284 325 Y HN 0.356 nan 8.280 nan 0.000 0.520 326 H N 2.036 121.118 119.070 0.019 0.000 2.970 326 H HA 0.195 4.747 4.556 -0.005 0.000 0.226 326 H C -0.788 174.574 175.328 0.056 0.000 1.909 326 H CA -0.201 55.778 56.048 -0.114 0.000 1.388 326 H CB -0.829 28.600 29.762 -0.554 0.000 1.773 326 H HN 0.405 nan 8.280 nan 0.000 0.559 327 N N -0.752 118.027 118.700 0.132 0.000 3.091 327 N HA 0.041 4.777 4.740 -0.006 0.000 0.329 327 N C 0.929 176.339 175.510 -0.167 0.000 1.430 327 N CA -0.978 52.165 53.050 0.155 0.000 0.755 327 N CB 0.357 38.909 38.487 0.108 0.000 1.626 327 N HN 0.123 nan 8.380 nan 0.000 0.614 328 N N 0.064 118.609 118.700 -0.258 0.000 2.381 328 N HA -0.093 4.643 4.740 -0.006 0.000 0.182 328 N C 1.181 176.482 175.510 -0.349 0.000 1.025 328 N CA 1.049 53.774 53.050 -0.543 0.000 0.888 328 N CB -0.426 37.900 38.487 -0.269 0.000 0.965 328 N HN 0.663 nan 8.380 nan 0.000 0.438 329 I N 0.565 121.033 120.570 -0.170 0.000 2.202 329 I HA -0.223 3.944 4.170 -0.006 0.000 0.242 329 I C 2.652 178.735 176.117 -0.057 0.000 1.091 329 I CA 1.350 62.581 61.300 -0.115 0.000 1.368 329 I CB -0.598 37.355 38.000 -0.077 0.000 1.058 329 I HN 0.146 nan 8.210 nan 0.000 0.410 330 H N 1.677 120.648 119.070 -0.164 0.000 2.319 330 H HA -0.170 4.382 4.556 -0.007 0.000 0.299 330 H C 2.167 177.296 175.328 -0.332 0.000 1.092 330 H CA 1.879 57.671 56.048 -0.428 0.000 1.302 330 H CB -0.138 29.248 29.762 -0.626 0.000 1.373 330 H HN 0.282 nan 8.280 nan 0.000 0.497 331 A N 0.994 123.511 122.820 -0.505 0.000 1.883 331 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 331 A C 2.687 180.061 177.584 -0.350 0.000 1.186 331 A CA 2.183 53.929 52.037 -0.486 0.000 0.624 331 A CB -1.517 17.009 19.000 -0.790 0.000 0.822 331 A HN 0.665 nan 8.150 nan 0.000 0.444 332 A N -0.293 122.334 122.820 -0.322 0.000 1.933 332 A HA -0.194 4.122 4.320 -0.006 0.000 0.218 332 A C 1.845 179.300 177.584 -0.215 0.000 1.175 332 A CA 2.218 54.120 52.037 -0.224 0.000 0.628 332 A CB -0.681 18.201 19.000 -0.197 0.000 0.814 332 A HN 0.569 nan 8.150 nan 0.000 0.444 333 D N -0.507 119.735 120.400 -0.263 0.000 2.117 333 D HA -0.113 4.523 4.640 -0.006 0.000 0.197 333 D C 1.789 177.898 176.300 -0.319 0.000 0.987 333 D CA 1.573 55.407 54.000 -0.277 0.000 0.829 333 D CB -0.089 40.531 40.800 -0.300 0.000 0.961 333 D HN 0.151 nan 8.370 nan 0.000 0.460 334 V N -0.144 119.535 119.914 -0.392 0.000 2.358 334 V HA -0.187 3.929 4.120 -0.006 0.000 0.246 334 V C 2.664 178.637 176.094 -0.203 0.000 1.047 334 V CA 1.174 63.268 62.300 -0.343 0.000 1.035 334 V CB -0.400 31.147 31.823 -0.460 0.000 0.658 334 V HN 0.136 nan 8.190 nan 0.000 0.452 335 V N -0.056 119.766 119.914 -0.153 0.000 2.252 335 V HA -0.340 3.776 4.120 -0.006 0.000 0.249 335 V C 2.553 178.641 176.094 -0.010 0.000 1.056 335 V CA 2.492 64.757 62.300 -0.057 0.000 1.022 335 V CB -0.687 31.111 31.823 -0.041 0.000 0.641 335 V HN 0.572 nan 8.190 nan 0.000 0.445 336 Q N -0.292 119.479 119.800 -0.049 0.000 2.119 336 Q HA -0.159 4.177 4.340 -0.006 0.000 0.201 336 Q C 2.389 178.415 176.000 0.043 0.000 0.972 336 Q CA 2.088 57.897 55.803 0.010 0.000 0.847 336 Q CB -0.114 28.589 28.738 -0.058 0.000 0.903 336 Q HN 0.678 nan 8.270 nan 0.000 0.433 337 S N 0.061 115.714 115.700 -0.079 0.000 2.355 337 S HA -0.099 4.367 4.470 -0.006 0.000 0.222 337 S C 1.995 176.695 174.600 0.168 0.000 1.031 337 S CA 1.602 59.774 58.200 -0.047 0.000 0.993 337 S CB -0.447 62.602 63.200 -0.251 0.000 0.859 337 S HN 0.457 nan 8.310 nan 0.000 0.453 338 T N 0.928 115.516 114.554 0.055 0.000 2.720 338 T HA -0.198 4.148 4.350 -0.006 0.000 0.268 338 T C 1.726 176.494 174.700 0.112 0.000 1.037 338 T CA 1.937 64.064 62.100 0.045 0.000 1.144 338 T CB -0.531 68.325 68.868 -0.021 0.000 0.864 338 T HN 0.583 nan 8.240 nan 0.000 0.444 339 H N 0.931 120.030 119.070 0.048 0.000 2.352 339 H HA -0.056 4.496 4.556 -0.006 0.000 0.299 339 H C 1.982 177.374 175.328 0.106 0.000 1.097 339 H CA 1.648 57.735 56.048 0.065 0.000 1.311 339 H CB -0.629 29.166 29.762 0.054 0.000 1.377 339 H HN 0.170 nan 8.280 nan 0.000 0.504 340 V N 0.607 120.542 119.914 0.035 0.000 2.307 340 V HA -0.227 3.890 4.120 -0.006 0.000 0.245 340 V C 2.786 178.936 176.094 0.094 0.000 1.045 340 V CA 1.805 64.137 62.300 0.053 0.000 1.024 340 V CB -0.698 31.329 31.823 0.339 0.000 0.651 340 V HN 0.392 nan 8.190 nan 0.000 0.449 341 L N -0.665 120.666 121.223 0.179 0.000 2.079 341 L HA -0.204 4.133 4.340 -0.006 0.000 0.210 341 L C 2.424 179.399 176.870 0.176 0.000 1.081 341 L CA 1.423 56.365 54.840 0.170 0.000 0.752 341 L CB -0.583 41.525 42.059 0.082 0.000 0.896 341 L HN 0.304 nan 8.230 nan 0.000 0.433 342 L N -0.921 120.364 121.223 0.103 0.000 2.131 342 L HA -0.178 4.158 4.340 -0.006 0.000 0.210 342 L C 2.047 178.983 176.870 0.110 0.000 1.092 342 L CA 0.958 55.865 54.840 0.113 0.000 0.759 342 L CB -0.250 41.845 42.059 0.061 0.000 0.903 342 L HN 0.162 nan 8.230 nan 0.000 0.435 343 S N -1.553 114.162 115.700 0.025 0.000 2.660 343 S HA 0.005 4.471 4.470 -0.006 0.000 0.227 343 S C 0.744 175.360 174.600 0.027 0.000 0.948 343 S CA -0.058 58.144 58.200 0.003 0.000 0.948 343 S CB -0.177 62.970 63.200 -0.088 0.000 0.779 343 S HN 0.289 nan 8.310 nan 0.000 0.487 344 T N 3.410 118.005 114.554 0.069 0.000 2.888 344 T HA 0.114 4.460 4.350 -0.006 0.000 0.301 344 T C -1.633 173.082 174.700 0.026 0.000 1.001 344 T CA -1.569 60.564 62.100 0.055 0.000 1.147 344 T CB 0.682 69.617 68.868 0.111 0.000 0.931 344 T HN 0.010 nan 8.240 nan 0.000 0.541 345 P HA -0.149 nan 4.420 nan 0.000 0.216 345 P C 1.204 178.487 177.300 -0.029 0.000 1.154 345 P CA 1.427 64.516 63.100 -0.017 0.000 0.865 345 P CB -0.027 31.655 31.700 -0.029 0.000 0.789 346 A N -1.452 121.342 122.820 -0.044 0.000 2.125 346 A HA -0.104 4.212 4.320 -0.006 0.000 0.219 346 A C 1.864 179.405 177.584 -0.072 0.000 1.156 346 A CA 1.240 53.234 52.037 -0.072 0.000 0.671 346 A CB -1.255 17.676 19.000 -0.114 0.000 0.794 346 A HN 0.208 nan 8.150 nan 0.000 0.459 347 L N -0.828 120.379 121.223 -0.027 0.000 2.808 347 L HA 0.174 4.511 4.340 -0.006 0.000 0.246 347 L C -0.023 176.839 176.870 -0.014 0.000 1.153 347 L CA -0.340 54.491 54.840 -0.015 0.000 0.956 347 L CB 0.137 42.278 42.059 0.136 0.000 1.270 347 L HN 0.285 nan 8.230 nan 0.000 0.528 348 E N 1.239 121.431 120.200 -0.014 0.000 2.480 348 E HA 0.090 4.436 4.350 -0.006 0.000 0.258 348 E C 1.148 177.729 176.600 -0.032 0.000 0.984 348 E CA 0.640 57.036 56.400 -0.007 0.000 0.930 348 E CB 0.522 30.216 29.700 -0.010 0.000 0.936 348 E HN 0.313 nan 8.360 nan 0.000 0.466 349 A N 2.430 125.242 122.820 -0.013 0.000 2.945 349 A HA -0.250 4.066 4.320 -0.006 0.000 0.263 349 A C 1.292 178.826 177.584 -0.083 0.000 1.293 349 A CA 1.103 53.123 52.037 -0.028 0.000 0.944 349 A CB -2.035 16.947 19.000 -0.030 0.000 1.093 349 A HN 0.444 nan 8.150 nan 0.000 0.786 350 V N -1.803 118.012 119.914 -0.164 0.000 2.346 350 V HA 0.077 4.193 4.120 -0.006 0.000 0.244 350 V C 1.214 177.048 176.094 -0.432 0.000 1.037 350 V CA 1.855 63.927 62.300 -0.381 0.000 1.029 350 V CB -0.397 31.047 31.823 -0.632 0.000 0.663 350 V HN 0.525 nan 8.190 nan 0.000 0.454 351 F N 0.860 120.825 119.950 0.025 0.000 2.399 351 F HA 0.464 4.987 4.527 -0.006 0.000 0.334 351 F C 0.991 176.817 175.800 0.043 0.000 1.097 351 F CA -0.997 57.026 58.000 0.037 0.000 1.076 351 F CB 0.797 39.824 39.000 0.046 0.000 1.162 351 F HN -0.012 nan 8.300 nan 0.000 0.495 352 T N -1.874 112.834 114.554 0.257 0.000 2.828 352 T HA 0.100 4.446 4.350 -0.006 0.000 0.290 352 T C 0.863 175.682 174.700 0.198 0.000 1.019 352 T CA -0.726 61.481 62.100 0.177 0.000 1.031 352 T CB 0.778 69.740 68.868 0.156 0.000 1.001 352 T HN 0.515 nan 8.240 nan 0.000 0.531 353 D N 0.040 120.548 120.400 0.180 0.000 2.149 353 D HA -0.087 4.549 4.640 -0.006 0.000 0.198 353 D C 1.876 178.405 176.300 0.382 0.000 0.990 353 D CA 0.811 54.957 54.000 0.244 0.000 0.839 353 D CB -0.191 40.694 40.800 0.142 0.000 0.948 353 D HN 0.415 nan 8.370 nan 0.000 0.460 354 L N 1.220 122.674 121.223 0.386 0.000 2.056 354 L HA -0.122 4.214 4.340 -0.006 0.000 0.207 354 L C 2.007 178.903 176.870 0.043 0.000 1.078 354 L CA 1.627 56.571 54.840 0.174 0.000 0.749 354 L CB -0.257 41.896 42.059 0.156 0.000 0.901 354 L HN -0.075 nan 8.230 nan 0.000 0.433 355 E N -0.562 119.702 120.200 0.107 0.000 2.106 355 E HA -0.213 4.133 4.350 -0.006 0.000 0.192 355 E C 2.252 178.836 176.600 -0.027 0.000 0.984 355 E CA 1.515 57.952 56.400 0.061 0.000 0.806 355 E CB -0.160 29.644 29.700 0.172 0.000 0.750 355 E HN 0.527 nan 8.360 nan 0.000 0.458 356 I N 0.632 121.220 120.570 0.030 0.000 2.179 356 I HA -0.251 3.915 4.170 -0.006 0.000 0.242 356 I C 2.393 178.497 176.117 -0.022 0.000 1.088 356 I CA 0.515 61.816 61.300 0.002 0.000 1.357 356 I CB -0.138 37.905 38.000 0.071 0.000 1.051 356 I HN 0.150 nan 8.210 nan 0.000 0.409 357 L N 1.249 122.447 121.223 -0.041 0.000 2.012 357 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 357 L C 2.577 179.441 176.870 -0.010 0.000 1.073 357 L CA 2.244 57.013 54.840 -0.119 0.000 0.748 357 L CB -0.861 40.979 42.059 -0.365 0.000 0.891 357 L HN 0.213 nan 8.230 nan 0.000 0.431 358 A N -0.413 122.385 122.820 -0.036 0.000 1.865 358 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 358 A C 2.472 180.105 177.584 0.082 0.000 1.191 358 A CA 2.350 54.408 52.037 0.036 0.000 0.623 358 A CB -1.373 17.633 19.000 0.009 0.000 0.826 358 A HN 0.621 nan 8.150 nan 0.000 0.444 359 A N -0.391 122.429 122.820 -0.000 0.000 1.902 359 A HA -0.081 4.235 4.320 -0.006 0.000 0.217 359 A C 2.153 179.756 177.584 0.032 0.000 1.181 359 A CA 1.625 53.645 52.037 -0.027 0.000 0.623 359 A CB -0.593 18.333 19.000 -0.123 0.000 0.818 359 A HN 0.517 nan 8.150 nan 0.000 0.443 360 I N -2.211 118.408 120.570 0.081 0.000 2.286 360 I HA -0.164 4.002 4.170 -0.006 0.000 0.245 360 I C 2.327 178.585 176.117 0.236 0.000 1.104 360 I CA 1.309 62.697 61.300 0.146 0.000 1.397 360 I CB -0.306 37.793 38.000 0.166 0.000 1.072 360 I HN 0.426 nan 8.210 nan 0.000 0.417 361 F N 1.902 121.947 119.950 0.158 0.000 2.102 361 F HA -0.211 4.311 4.527 -0.008 0.000 0.298 361 F C 2.496 178.361 175.800 0.107 0.000 1.105 361 F CA 1.366 59.482 58.000 0.193 0.000 1.239 361 F CB -0.414 38.730 39.000 0.241 0.000 0.991 361 F HN 0.002 nan 8.300 nan 0.000 0.474 362 A N -0.328 122.553 122.820 0.102 0.000 1.892 362 A HA -0.232 4.085 4.320 -0.006 0.000 0.218 362 A C 2.380 179.947 177.584 -0.027 0.000 1.188 362 A CA 2.322 54.355 52.037 -0.007 0.000 0.631 362 A CB -1.409 17.626 19.000 0.058 0.000 0.822 362 A HN 0.453 nan 8.150 nan 0.000 0.447 363 S N -0.282 115.407 115.700 -0.017 0.000 2.370 363 S HA -0.093 4.374 4.470 -0.006 0.000 0.226 363 S C 2.275 176.924 174.600 0.082 0.000 1.033 363 S CA 1.324 59.506 58.200 -0.030 0.000 1.011 363 S CB -0.497 62.660 63.200 -0.071 0.000 0.852 363 S HN 0.835 nan 8.310 nan 0.000 0.457 364 A N 1.612 124.424 122.820 -0.012 0.000 1.930 364 A HA 0.002 4.318 4.320 -0.006 0.000 0.217 364 A C 2.070 179.637 177.584 -0.027 0.000 1.175 364 A CA 1.412 53.424 52.037 -0.041 0.000 0.627 364 A CB -0.661 18.310 19.000 -0.048 0.000 0.815 364 A HN 0.691 nan 8.150 nan 0.000 0.443 365 I N -3.000 117.464 120.570 -0.177 0.000 3.883 365 I HA 0.048 4.215 4.170 -0.006 0.000 0.326 365 I C 1.905 177.938 176.117 -0.140 0.000 1.283 365 I CA 0.730 61.904 61.300 -0.210 0.000 1.161 365 I CB -0.514 37.191 38.000 -0.492 0.000 1.012 365 I HN 0.485 nan 8.210 nan 0.000 0.421 366 H N 0.208 119.221 119.070 -0.096 0.000 2.521 366 H HA -0.045 4.507 4.556 -0.006 0.000 0.286 366 H C 0.150 175.343 175.328 -0.225 0.000 1.034 366 H CA 1.138 57.143 56.048 -0.072 0.000 1.278 366 H CB -0.180 29.567 29.762 -0.025 0.000 1.386 366 H HN 0.386 nan 8.280 nan 0.000 0.567 367 D N 1.102 120.932 120.400 -0.950 0.000 2.535 367 D HA 0.114 4.750 4.640 -0.006 0.000 0.229 367 D C -0.022 175.718 176.300 -0.934 0.000 1.238 367 D CA -0.262 53.058 54.000 -1.132 0.000 0.824 367 D CB 0.922 41.484 40.800 -0.396 0.000 1.045 367 D HN 0.123 nan 8.370 nan 0.000 0.500 368 V N 1.352 120.734 119.914 -0.887 0.000 2.673 368 V HA 0.013 4.129 4.120 -0.006 0.000 0.303 368 V C 0.635 176.480 176.094 -0.416 0.000 1.046 368 V CA 0.613 62.204 62.300 -1.182 0.000 1.126 368 V CB 0.873 32.230 31.823 -0.776 0.000 0.934 368 V HN 0.325 nan 8.190 nan 0.000 0.487 369 D N 2.930 123.111 120.400 -0.366 0.000 2.945 369 D HA -0.217 4.419 4.640 -0.006 0.000 0.225 369 D C 0.108 176.350 176.300 -0.097 0.000 1.158 369 D CA 1.237 55.219 54.000 -0.029 0.000 0.805 369 D CB -1.525 39.362 40.800 0.146 0.000 1.098 369 D HN 0.880 nan 8.370 nan 0.000 0.426 370 H N 0.074 118.991 119.070 -0.255 0.000 2.848 370 H HA 0.159 4.712 4.556 -0.005 0.000 0.317 370 H C -1.523 173.558 175.328 -0.412 0.000 1.046 370 H CA -0.563 55.418 56.048 -0.111 0.000 1.470 370 H CB 1.279 31.014 29.762 -0.046 0.000 1.483 370 H HN 0.118 nan 8.280 nan 0.000 0.548 371 P HA 0.061 nan 4.420 nan 0.000 0.245 371 P C 0.680 178.075 177.300 0.158 0.000 1.212 371 P CA 1.100 64.211 63.100 0.019 0.000 0.774 371 P CB 0.394 32.116 31.700 0.036 0.000 0.999 372 G N -0.172 108.868 108.800 0.399 0.000 2.143 372 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.248 372 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.248 372 G C 0.073 175.057 174.900 0.139 0.000 0.991 372 G CA 0.183 45.451 45.100 0.281 0.000 0.689 372 G HN 0.576 nan 8.290 nan 0.000 0.522 373 V N -2.263 117.693 119.914 0.071 0.000 3.074 373 V HA 0.961 5.077 4.120 -0.006 0.000 0.314 373 V C 0.562 176.642 176.094 -0.024 0.000 1.117 373 V CA -0.165 62.061 62.300 -0.124 0.000 1.014 373 V CB 1.617 33.158 31.823 -0.469 0.000 1.057 373 V HN 1.388 nan 8.190 nan 0.000 0.438 374 S N 1.416 117.093 115.700 -0.038 0.000 2.603 374 S HA 0.267 4.733 4.470 -0.006 0.000 0.268 374 S C 0.817 175.427 174.600 0.018 0.000 1.317 374 S CA -0.148 58.046 58.200 -0.009 0.000 1.012 374 S CB 0.584 63.760 63.200 -0.040 0.000 0.926 374 S HN 0.813 nan 8.310 nan 0.000 0.539 375 N N 1.151 119.842 118.700 -0.014 0.000 2.091 375 N HA -0.198 4.539 4.740 -0.006 0.000 0.193 375 N C 1.682 177.206 175.510 0.025 0.000 1.021 375 N CA 1.807 54.850 53.050 -0.011 0.000 0.862 375 N CB -0.741 37.735 38.487 -0.018 0.000 1.018 375 N HN 0.784 nan 8.380 nan 0.000 0.429 376 Q N -0.079 119.741 119.800 0.033 0.000 2.124 376 Q HA -0.009 4.327 4.340 -0.006 0.000 0.202 376 Q C 1.820 177.855 176.000 0.058 0.000 0.977 376 Q CA 1.003 56.825 55.803 0.032 0.000 0.850 376 Q CB -0.509 28.242 28.738 0.021 0.000 0.901 376 Q HN 0.416 nan 8.270 nan 0.000 0.429 377 F N -0.279 119.641 119.950 -0.050 0.000 2.134 377 F HA -0.139 4.384 4.527 -0.007 0.000 0.299 377 F C 1.500 177.278 175.800 -0.036 0.000 1.097 377 F CA 1.255 59.231 58.000 -0.041 0.000 1.264 377 F CB -0.060 38.915 39.000 -0.041 0.000 1.001 377 F HN 0.079 nan 8.300 nan 0.000 0.479 378 L N -0.248 121.076 121.223 0.168 0.000 2.083 378 L HA -0.223 4.113 4.340 -0.006 0.000 0.209 378 L C 2.403 179.254 176.870 -0.033 0.000 1.083 378 L CA 1.269 56.145 54.840 0.059 0.000 0.752 378 L CB -0.668 41.417 42.059 0.044 0.000 0.899 378 L HN 0.196 nan 8.230 nan 0.000 0.433 379 I N -0.071 120.482 120.570 -0.028 0.000 2.202 379 I HA -0.257 3.909 4.170 -0.006 0.000 0.242 379 I C 2.100 178.170 176.117 -0.079 0.000 1.091 379 I CA 1.094 62.370 61.300 -0.041 0.000 1.368 379 I CB -0.358 37.629 38.000 -0.021 0.000 1.058 379 I HN 0.299 nan 8.210 nan 0.000 0.410 380 N N 0.317 118.948 118.700 -0.116 0.000 2.364 380 N HA -0.126 4.610 4.740 -0.006 0.000 0.183 380 N C 1.695 177.085 175.510 -0.199 0.000 1.022 380 N CA 1.797 54.757 53.050 -0.151 0.000 0.883 380 N CB -0.496 37.891 38.487 -0.168 0.000 0.965 380 N HN 0.467 nan 8.380 nan 0.000 0.438 381 T N -2.672 111.725 114.554 -0.262 0.000 3.107 381 T HA 0.109 4.455 4.350 -0.006 0.000 0.249 381 T C 0.245 174.866 174.700 -0.133 0.000 1.096 381 T CA -0.343 61.609 62.100 -0.245 0.000 1.012 381 T CB -0.063 68.595 68.868 -0.351 0.000 0.977 381 T HN -0.046 nan 8.240 nan 0.000 0.527 382 N N 2.059 120.698 118.700 -0.102 0.000 2.740 382 N HA -0.155 4.581 4.740 -0.006 0.000 0.248 382 N C 0.039 175.516 175.510 -0.055 0.000 1.062 382 N CA 0.946 53.957 53.050 -0.066 0.000 0.704 382 N CB -2.055 36.398 38.487 -0.057 0.000 0.968 382 N HN 0.925 nan 8.380 nan 0.000 0.547 383 S N -1.351 114.317 115.700 -0.053 0.000 2.573 383 S HA 0.055 4.522 4.470 -0.006 0.000 0.277 383 S C 1.386 175.963 174.600 -0.038 0.000 1.346 383 S CA 0.006 58.184 58.200 -0.036 0.000 1.034 383 S CB 1.744 64.932 63.200 -0.020 0.000 0.879 383 S HN 0.399 nan 8.310 nan 0.000 0.528 384 E N 1.465 121.642 120.200 -0.039 0.000 2.118 384 E HA -0.161 4.185 4.350 -0.006 0.000 0.195 384 E C 1.721 178.280 176.600 -0.069 0.000 0.992 384 E CA 1.109 57.478 56.400 -0.051 0.000 0.804 384 E CB -0.194 29.479 29.700 -0.045 0.000 0.741 384 E HN 0.790 nan 8.360 nan 0.000 0.458 385 L N 0.283 121.466 121.223 -0.067 0.000 1.989 385 L HA -0.228 4.108 4.340 -0.006 0.000 0.211 385 L C 2.637 179.519 176.870 0.019 0.000 1.071 385 L CA 1.408 56.216 54.840 -0.052 0.000 0.749 385 L CB -0.501 41.496 42.059 -0.103 0.000 0.890 385 L HN 0.277 nan 8.230 nan 0.000 0.431 386 A N -0.550 122.272 122.820 0.005 0.000 1.933 386 A HA -0.236 4.080 4.320 -0.006 0.000 0.218 386 A C 2.121 179.706 177.584 0.001 0.000 1.175 386 A CA 1.564 53.615 52.037 0.022 0.000 0.628 386 A CB -0.632 18.366 19.000 -0.003 0.000 0.814 386 A HN 0.367 nan 8.150 nan 0.000 0.444 387 L N -1.130 120.072 121.223 -0.035 0.000 2.017 387 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 387 L C 2.433 179.248 176.870 -0.092 0.000 1.073 387 L CA 2.742 57.551 54.840 -0.053 0.000 0.745 387 L CB -0.567 41.458 42.059 -0.056 0.000 0.894 387 L HN 0.440 nan 8.230 nan 0.000 0.432 388 M N -1.250 118.250 119.600 -0.167 0.000 2.108 388 M HA -0.238 4.238 4.480 -0.006 0.000 0.261 388 M C 1.463 177.513 176.300 -0.417 0.000 1.066 388 M CA 1.863 56.956 55.300 -0.344 0.000 1.107 388 M CB -0.498 31.776 32.600 -0.543 0.000 1.356 388 M HN 0.341 nan 8.290 nan 0.000 0.406 389 Y N 0.200 120.488 120.300 -0.021 0.000 2.524 389 Y HA 0.261 4.812 4.550 0.003 0.000 0.266 389 Y C 0.376 176.267 175.900 -0.014 0.000 1.180 389 Y CA -0.619 57.472 58.100 -0.014 0.000 1.244 389 Y CB -0.107 38.341 38.460 -0.020 0.000 1.125 389 Y HN 0.281 nan 8.280 nan 0.000 0.524 390 N N 1.417 120.159 118.700 0.071 0.000 2.727 390 N HA -0.248 4.489 4.740 -0.006 0.000 0.249 390 N C -0.697 174.844 175.510 0.051 0.000 1.048 390 N CA 1.534 54.611 53.050 0.045 0.000 0.714 390 N CB -1.218 37.294 38.487 0.041 0.000 0.959 390 N HN 0.538 nan 8.380 nan 0.000 0.544 391 D N -2.389 118.043 120.400 0.055 0.000 3.070 391 D HA -0.164 4.472 4.640 -0.006 0.000 0.220 391 D C -0.706 175.615 176.300 0.035 0.000 1.176 391 D CA 1.584 55.605 54.000 0.036 0.000 0.924 391 D CB -1.408 39.401 40.800 0.015 0.000 1.124 391 D HN 0.497 nan 8.370 nan 0.000 0.411 392 S N -0.463 115.270 115.700 0.054 0.000 2.498 392 S HA 0.433 4.899 4.470 -0.006 0.000 0.317 392 S C 0.342 174.947 174.600 0.009 0.000 1.090 392 S CA -0.526 57.695 58.200 0.035 0.000 1.089 392 S CB 2.093 65.320 63.200 0.045 0.000 0.997 392 S HN 0.141 nan 8.310 nan 0.000 0.470 393 S N 1.506 117.197 115.700 -0.014 0.000 3.410 393 S HA -0.137 4.330 4.470 -0.006 0.000 0.369 393 S C 1.399 175.918 174.600 -0.136 0.000 0.961 393 S CA 0.341 58.508 58.200 -0.054 0.000 1.248 393 S CB -1.467 61.706 63.200 -0.046 0.000 0.914 393 S HN 0.633 nan 8.310 nan 0.000 0.497 394 V N 0.710 120.563 119.914 -0.101 0.000 2.233 394 V HA -0.247 3.869 4.120 -0.006 0.000 0.247 394 V C 2.238 178.160 176.094 -0.286 0.000 1.050 394 V CA 2.449 64.676 62.300 -0.122 0.000 1.010 394 V CB -0.447 31.362 31.823 -0.023 0.000 0.637 394 V HN 0.692 nan 8.190 nan 0.000 0.444 395 L N -0.603 120.449 121.223 -0.285 0.000 2.056 395 L HA -0.174 4.162 4.340 -0.006 0.000 0.207 395 L C 2.624 179.063 176.870 -0.719 0.000 1.078 395 L CA 1.432 55.967 54.840 -0.509 0.000 0.749 395 L CB -0.499 41.267 42.059 -0.487 0.000 0.901 395 L HN 0.349 nan 8.230 nan 0.000 0.433 396 E N -0.068 119.931 120.200 -0.336 0.000 2.077 396 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 396 E C 1.977 178.455 176.600 -0.204 0.000 0.989 396 E CA 0.895 57.218 56.400 -0.129 0.000 0.800 396 E CB -0.215 29.491 29.700 0.009 0.000 0.746 396 E HN 0.335 nan 8.360 nan 0.000 0.452 397 N N 0.045 118.530 118.700 -0.358 0.000 2.104 397 N HA -0.202 4.534 4.740 -0.006 0.000 0.190 397 N C 1.814 177.040 175.510 -0.472 0.000 1.024 397 N CA 1.355 54.099 53.050 -0.511 0.000 0.853 397 N CB -0.305 37.547 38.487 -1.060 0.000 1.008 397 N HN 0.266 nan 8.380 nan 0.000 0.424 398 H N 0.792 119.482 119.070 -0.633 0.000 2.353 398 H HA -0.053 4.498 4.556 -0.009 0.000 0.300 398 H C 1.819 177.051 175.328 -0.161 0.000 1.090 398 H CA 1.735 57.606 56.048 -0.294 0.000 1.327 398 H CB -0.153 29.451 29.762 -0.263 0.000 1.383 398 H HN 0.301 nan 8.280 nan 0.000 0.508 399 H N -0.052 118.913 119.070 -0.176 0.000 2.352 399 H HA -0.121 4.433 4.556 -0.005 0.000 0.299 399 H C 2.649 177.860 175.328 -0.196 0.000 1.097 399 H CA 1.474 57.383 56.048 -0.232 0.000 1.311 399 H CB -0.609 29.065 29.762 -0.146 0.000 1.377 399 H HN 0.349 nan 8.280 nan 0.000 0.504 400 L N 0.089 121.321 121.223 0.015 0.000 1.994 400 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 400 L C 2.890 179.858 176.870 0.164 0.000 1.071 400 L CA 1.099 55.977 54.840 0.063 0.000 0.745 400 L CB -0.553 41.613 42.059 0.178 0.000 0.892 400 L HN 0.234 nan 8.230 nan 0.000 0.431 401 A N -0.479 122.430 122.820 0.149 0.000 1.883 401 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 401 A C 2.294 179.943 177.584 0.110 0.000 1.186 401 A CA 2.128 54.286 52.037 0.201 0.000 0.624 401 A CB -0.939 18.199 19.000 0.230 0.000 0.822 401 A HN 0.229 nan 8.150 nan 0.000 0.444 402 V N -0.144 119.720 119.914 -0.084 0.000 2.307 402 V HA -0.160 3.957 4.120 -0.006 0.000 0.245 402 V C 2.857 178.904 176.094 -0.078 0.000 1.045 402 V CA 1.916 64.129 62.300 -0.146 0.000 1.024 402 V CB -1.588 30.035 31.823 -0.334 0.000 0.651 402 V HN 0.618 nan 8.190 nan 0.000 0.449 403 G N -0.522 108.214 108.800 -0.107 0.000 2.469 403 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.219 403 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.219 403 G C 1.443 176.405 174.900 0.102 0.000 1.150 403 G CA 1.086 46.124 45.100 -0.102 0.000 0.763 403 G HN 0.454 nan 8.290 nan 0.000 0.561 404 F N 0.791 120.886 119.950 0.241 0.000 2.187 404 F HA 0.166 4.690 4.527 -0.005 0.000 0.295 404 F C 2.489 178.393 175.800 0.174 0.000 1.091 404 F CA 1.230 59.381 58.000 0.252 0.000 1.308 404 F CB -0.304 38.807 39.000 0.185 0.000 1.030 404 F HN 0.034 nan 8.300 nan 0.000 0.487 405 K N 0.968 121.541 120.400 0.289 0.000 2.103 405 K HA -0.109 4.207 4.320 -0.006 0.000 0.207 405 K C 1.819 178.501 176.600 0.136 0.000 1.048 405 K CA 1.292 57.682 56.287 0.172 0.000 0.930 405 K CB -0.623 31.940 32.500 0.104 0.000 0.716 405 K HN 0.263 nan 8.250 nan 0.000 0.444 406 L N 0.362 121.661 121.223 0.127 0.000 2.275 406 L HA -0.098 4.239 4.340 -0.006 0.000 0.215 406 L C 1.902 178.935 176.870 0.273 0.000 1.119 406 L CA 0.535 55.434 54.840 0.099 0.000 0.790 406 L CB -0.345 41.685 42.059 -0.048 0.000 0.919 406 L HN 0.179 nan 8.230 nan 0.000 0.443 407 L N -0.586 120.832 121.223 0.324 0.000 2.261 407 L HA -0.224 4.112 4.340 -0.006 0.000 0.216 407 L C 2.160 179.105 176.870 0.124 0.000 1.114 407 L CA 1.102 56.050 54.840 0.181 0.000 0.777 407 L CB -0.368 41.765 42.059 0.123 0.000 0.910 407 L HN 0.398 nan 8.230 nan 0.000 0.440 408 Q N -0.646 119.228 119.800 0.124 0.000 2.403 408 Q HA 0.062 4.399 4.340 -0.006 0.000 0.203 408 Q C 0.291 176.335 176.000 0.073 0.000 0.932 408 Q CA 0.013 55.867 55.803 0.086 0.000 0.945 408 Q CB 0.313 29.099 28.738 0.080 0.000 1.045 408 Q HN 0.528 nan 8.270 nan 0.000 0.511 409 E N 1.308 121.557 120.200 0.082 0.000 2.376 409 E HA 0.040 4.387 4.350 -0.006 0.000 0.254 409 E C -0.315 176.321 176.600 0.061 0.000 1.213 409 E CA -0.384 56.055 56.400 0.065 0.000 0.945 409 E CB 0.528 30.264 29.700 0.060 0.000 1.057 409 E HN -0.047 nan 8.360 nan 0.000 0.479 410 E N 1.529 121.758 120.200 0.049 0.000 2.415 410 E HA -0.137 4.209 4.350 -0.006 0.000 0.260 410 E C -0.193 176.432 176.600 0.041 0.000 1.016 410 E CA 0.598 57.022 56.400 0.040 0.000 0.924 410 E CB -0.293 29.427 29.700 0.032 0.000 0.961 410 E HN 0.613 nan 8.360 nan 0.000 0.459 411 N N 3.275 121.997 118.700 0.037 0.000 2.727 411 N HA -0.270 4.466 4.740 -0.006 0.000 0.249 411 N C -0.508 175.029 175.510 0.045 0.000 1.048 411 N CA 0.494 53.563 53.050 0.032 0.000 0.714 411 N CB -1.115 37.388 38.487 0.026 0.000 0.959 411 N HN 0.513 nan 8.380 nan 0.000 0.544 412 C N -0.552 118.786 119.300 0.063 0.000 3.183 412 C HA 0.148 4.604 4.460 -0.006 0.000 0.285 412 C C 0.678 175.677 174.990 0.014 0.000 1.313 412 C CA -0.310 58.780 59.018 0.120 0.000 1.711 412 C CB -0.447 27.420 27.740 0.212 0.000 2.135 412 C HN 0.455 nan 8.230 nan 0.000 0.651 413 D N 2.039 122.418 120.400 -0.035 0.000 2.508 413 D HA 0.120 4.756 4.640 -0.006 0.000 0.224 413 D C 1.350 177.522 176.300 -0.213 0.000 1.171 413 D CA -0.176 53.755 54.000 -0.115 0.000 1.006 413 D CB -0.156 40.629 40.800 -0.025 0.000 1.073 413 D HN 0.597 nan 8.370 nan 0.000 0.513 414 I N -1.190 119.093 120.570 -0.479 0.000 2.916 414 I HA -0.075 4.091 4.170 -0.006 0.000 0.267 414 I C 0.463 176.282 176.117 -0.497 0.000 1.263 414 I CA 0.751 61.728 61.300 -0.539 0.000 1.471 414 I CB -0.344 37.206 38.000 -0.750 0.000 1.089 414 I HN 0.015 nan 8.210 nan 0.000 0.468 415 F N 2.155 122.022 119.950 -0.138 0.000 2.641 415 F HA 0.185 4.707 4.527 -0.008 0.000 0.302 415 F C 2.304 178.076 175.800 -0.047 0.000 1.098 415 F CA -0.569 57.363 58.000 -0.114 0.000 1.318 415 F CB -0.742 38.149 39.000 -0.182 0.000 1.035 415 F HN 0.230 nan 8.300 nan 0.000 0.551 416 Q N -0.153 119.693 119.800 0.076 0.000 2.234 416 Q HA -0.191 4.145 4.340 -0.006 0.000 0.206 416 Q C 0.774 176.820 176.000 0.076 0.000 0.980 416 Q CA 1.714 57.555 55.803 0.063 0.000 0.869 416 Q CB -0.375 28.381 28.738 0.031 0.000 0.912 416 Q HN 0.238 nan 8.270 nan 0.000 0.436 417 N N -0.021 118.739 118.700 0.099 0.000 2.280 417 N HA 0.159 4.895 4.740 -0.006 0.000 0.192 417 N C -0.619 174.963 175.510 0.121 0.000 1.109 417 N CA -0.007 53.102 53.050 0.098 0.000 0.855 417 N CB 0.377 38.922 38.487 0.096 0.000 0.974 417 N HN 0.132 nan 8.380 nan 0.000 0.482 418 L N 1.295 122.602 121.223 0.140 0.000 2.417 418 L HA 0.114 4.450 4.340 -0.006 0.000 0.268 418 L C 1.428 178.340 176.870 0.070 0.000 1.158 418 L CA -0.009 54.907 54.840 0.127 0.000 0.819 418 L CB 0.472 42.583 42.059 0.087 0.000 1.112 418 L HN 0.096 nan 8.230 nan 0.000 0.458 419 T N -0.878 113.712 114.554 0.059 0.000 2.802 419 T HA 0.094 4.440 4.350 -0.006 0.000 0.305 419 T C 1.146 175.850 174.700 0.006 0.000 1.053 419 T CA -0.445 61.673 62.100 0.030 0.000 1.058 419 T CB 0.643 69.527 68.868 0.026 0.000 0.988 419 T HN 0.528 nan 8.240 nan 0.000 0.539 420 K N 0.986 121.384 120.400 -0.004 0.000 2.103 420 K HA -0.080 4.237 4.320 -0.006 0.000 0.207 420 K C 2.155 178.734 176.600 -0.036 0.000 1.048 420 K CA 1.654 57.928 56.287 -0.023 0.000 0.930 420 K CB -0.380 32.107 32.500 -0.020 0.000 0.716 420 K HN 0.676 nan 8.250 nan 0.000 0.444 421 K N 0.108 120.494 120.400 -0.024 0.000 2.026 421 K HA -0.161 4.155 4.320 -0.006 0.000 0.208 421 K C 2.353 178.931 176.600 -0.036 0.000 1.048 421 K CA 1.848 58.118 56.287 -0.029 0.000 0.929 421 K CB -0.121 32.370 32.500 -0.014 0.000 0.713 421 K HN 0.319 nan 8.250 nan 0.000 0.439 422 Q N 0.237 120.026 119.800 -0.018 0.000 2.061 422 Q HA -0.151 4.185 4.340 -0.006 0.000 0.204 422 Q C 2.188 178.123 176.000 -0.109 0.000 0.984 422 Q CA 1.427 57.216 55.803 -0.024 0.000 0.846 422 Q CB -0.050 28.712 28.738 0.038 0.000 0.902 422 Q HN 0.245 nan 8.270 nan 0.000 0.421 423 R N 0.289 120.719 120.500 -0.117 0.000 2.081 423 R HA -0.133 4.203 4.340 -0.006 0.000 0.235 423 R C 2.312 178.506 176.300 -0.177 0.000 1.131 423 R CA 1.225 57.214 56.100 -0.185 0.000 0.960 423 R CB -0.131 30.094 30.300 -0.125 0.000 0.856 423 R HN 0.368 nan 8.270 nan 0.000 0.436 424 Q N -0.195 119.530 119.800 -0.125 0.000 2.079 424 Q HA -0.132 4.205 4.340 -0.006 0.000 0.200 424 Q C 2.241 178.170 176.000 -0.118 0.000 0.974 424 Q CA 1.568 57.299 55.803 -0.120 0.000 0.840 424 Q CB -0.079 28.603 28.738 -0.094 0.000 0.898 424 Q HN 0.203 nan 8.270 nan 0.000 0.430 425 S N 0.737 116.373 115.700 -0.106 0.000 2.345 425 S HA -0.142 4.324 4.470 -0.006 0.000 0.220 425 S C 1.925 176.481 174.600 -0.074 0.000 1.031 425 S CA 0.879 59.026 58.200 -0.090 0.000 0.996 425 S CB -0.234 62.931 63.200 -0.058 0.000 0.882 425 S HN 0.305 nan 8.310 nan 0.000 0.445 426 L N 2.283 123.427 121.223 -0.133 0.000 2.013 426 L HA -0.058 4.278 4.340 -0.006 0.000 0.212 426 L C 2.492 179.308 176.870 -0.090 0.000 1.073 426 L CA 2.336 57.068 54.840 -0.181 0.000 0.753 426 L CB -0.848 40.956 42.059 -0.424 0.000 0.890 426 L HN 0.342 nan 8.230 nan 0.000 0.432 427 R N -0.416 120.014 120.500 -0.116 0.000 2.081 427 R HA -0.237 4.099 4.340 -0.006 0.000 0.235 427 R C 2.496 178.815 176.300 0.031 0.000 1.131 427 R CA 2.011 58.081 56.100 -0.051 0.000 0.960 427 R CB -0.294 29.848 30.300 -0.263 0.000 0.856 427 R HN 0.432 nan 8.270 nan 0.000 0.436 428 K N 0.117 120.510 120.400 -0.012 0.000 2.032 428 K HA -0.157 4.160 4.320 -0.006 0.000 0.209 428 K C 2.149 178.831 176.600 0.136 0.000 1.048 428 K CA 1.961 58.268 56.287 0.033 0.000 0.927 428 K CB -0.058 32.417 32.500 -0.041 0.000 0.712 428 K HN 0.198 nan 8.250 nan 0.000 0.441 429 M N 0.195 119.889 119.600 0.156 0.000 2.086 429 M HA -0.178 4.298 4.480 -0.006 0.000 0.261 429 M C 2.165 178.559 176.300 0.157 0.000 1.067 429 M CA 1.368 56.786 55.300 0.197 0.000 1.116 429 M CB -0.180 32.519 32.600 0.165 0.000 1.348 429 M HN 0.015 nan 8.290 nan 0.000 0.407 430 V N 0.786 120.812 119.914 0.187 0.000 2.295 430 V HA -0.275 3.841 4.120 -0.006 0.000 0.246 430 V C 2.204 178.436 176.094 0.231 0.000 1.049 430 V CA 1.835 64.280 62.300 0.242 0.000 1.024 430 V CB -0.566 31.503 31.823 0.409 0.000 0.648 430 V HN 0.414 nan 8.190 nan 0.000 0.447 431 I N 0.047 120.776 120.570 0.266 0.000 2.179 431 I HA -0.243 3.923 4.170 -0.006 0.000 0.242 431 I C 2.304 178.505 176.117 0.141 0.000 1.088 431 I CA 1.700 63.131 61.300 0.218 0.000 1.357 431 I CB -0.523 37.587 38.000 0.182 0.000 1.051 431 I HN 0.300 nan 8.210 nan 0.000 0.409 432 D N 0.828 121.307 120.400 0.132 0.000 2.149 432 D HA -0.154 4.482 4.640 -0.006 0.000 0.198 432 D C 2.210 178.548 176.300 0.063 0.000 0.990 432 D CA 1.425 55.485 54.000 0.100 0.000 0.839 432 D CB -0.160 40.718 40.800 0.130 0.000 0.948 432 D HN 0.353 nan 8.370 nan 0.000 0.460 433 I N 0.047 120.656 120.570 0.065 0.000 2.193 433 I HA -0.194 3.972 4.170 -0.006 0.000 0.240 433 I C 2.397 178.542 176.117 0.046 0.000 1.084 433 I CA 0.536 61.855 61.300 0.032 0.000 1.365 433 I CB -0.135 37.877 38.000 0.020 0.000 1.064 433 I HN -0.128 nan 8.210 nan 0.000 0.410 434 V N 1.069 121.031 119.914 0.081 0.000 2.358 434 V HA -0.244 3.872 4.120 -0.006 0.000 0.246 434 V C 2.370 178.524 176.094 0.101 0.000 1.047 434 V CA 1.542 63.906 62.300 0.107 0.000 1.035 434 V CB -0.555 31.341 31.823 0.123 0.000 0.658 434 V HN 0.367 nan 8.190 nan 0.000 0.452 435 L N 0.352 121.622 121.223 0.078 0.000 2.191 435 L HA -0.137 4.199 4.340 -0.006 0.000 0.212 435 L C 2.543 179.434 176.870 0.035 0.000 1.103 435 L CA 1.353 56.224 54.840 0.052 0.000 0.769 435 L CB -0.674 41.410 42.059 0.043 0.000 0.908 435 L HN 0.375 nan 8.230 nan 0.000 0.438 436 A N -0.281 122.550 122.820 0.019 0.000 2.209 436 A HA -0.117 4.199 4.320 -0.006 0.000 0.212 436 A C 2.257 179.812 177.584 -0.048 0.000 1.158 436 A CA 1.482 53.498 52.037 -0.034 0.000 0.742 436 A CB -0.698 18.268 19.000 -0.057 0.000 0.790 436 A HN 0.512 nan 8.150 nan 0.000 0.472 437 T N -2.549 112.037 114.554 0.053 0.000 3.085 437 T HA -0.015 4.331 4.350 -0.006 0.000 0.263 437 T C 0.573 175.376 174.700 0.171 0.000 1.127 437 T CA 0.383 62.574 62.100 0.150 0.000 1.103 437 T CB -0.415 68.588 68.868 0.226 0.000 0.921 437 T HN 0.304 nan 8.240 nan 0.000 0.510 438 D N 1.460 121.925 120.400 0.108 0.000 2.412 438 D HA 0.007 4.643 4.640 -0.006 0.000 0.257 438 D C 1.182 177.546 176.300 0.107 0.000 1.217 438 D CA -0.190 53.871 54.000 0.102 0.000 0.897 438 D CB 0.691 41.525 40.800 0.056 0.000 1.132 438 D HN 0.008 nan 8.370 nan 0.000 0.493 439 M N 2.649 122.342 119.600 0.155 0.000 2.346 439 M HA -0.164 4.312 4.480 -0.006 0.000 0.263 439 M C 2.031 178.420 176.300 0.149 0.000 1.064 439 M CA 0.799 56.210 55.300 0.185 0.000 1.083 439 M CB -1.155 31.550 32.600 0.176 0.000 1.399 439 M HN 0.512 nan 8.290 nan 0.000 0.435 440 S N -0.321 115.439 115.700 0.100 0.000 2.469 440 S HA -0.088 4.378 4.470 -0.006 0.000 0.238 440 S C 1.524 176.165 174.600 0.068 0.000 0.998 440 S CA 0.742 58.989 58.200 0.079 0.000 0.957 440 S CB -0.146 63.086 63.200 0.053 0.000 0.764 440 S HN 0.347 nan 8.310 nan 0.000 0.514 441 K N 0.334 120.765 120.400 0.052 0.000 2.374 441 K HA 0.164 4.480 4.320 -0.006 0.000 0.196 441 K C 1.439 178.025 176.600 -0.023 0.000 1.023 441 K CA 0.520 56.807 56.287 0.002 0.000 1.103 441 K CB -0.437 32.041 32.500 -0.038 0.000 0.848 441 K HN 0.681 nan 8.250 nan 0.000 0.528 442 H N 1.616 120.654 119.070 -0.053 0.000 2.319 442 H HA -0.041 4.511 4.556 -0.007 0.000 0.299 442 H C 1.863 177.202 175.328 0.017 0.000 1.092 442 H CA 1.951 57.977 56.048 -0.035 0.000 1.302 442 H CB 0.211 30.061 29.762 0.147 0.000 1.373 442 H HN -0.109 nan 8.280 nan 0.000 0.497 443 M N 0.430 120.027 119.600 -0.004 0.000 2.117 443 M HA -0.154 4.323 4.480 -0.006 0.000 0.262 443 M C 1.828 178.075 176.300 -0.088 0.000 1.065 443 M CA 1.199 56.472 55.300 -0.046 0.000 1.114 443 M CB -0.861 31.786 32.600 0.077 0.000 1.361 443 M HN 0.408 nan 8.290 nan 0.000 0.408 444 N N 0.511 119.177 118.700 -0.057 0.000 2.188 444 N HA -0.091 4.646 4.740 -0.006 0.000 0.184 444 N C 1.767 177.228 175.510 -0.082 0.000 1.018 444 N CA 0.811 53.830 53.050 -0.052 0.000 0.858 444 N CB -0.453 38.017 38.487 -0.028 0.000 0.989 444 N HN 0.164 nan 8.380 nan 0.000 0.426 445 L N 0.968 122.115 121.223 -0.126 0.000 2.012 445 L HA -0.087 4.249 4.340 -0.006 0.000 0.210 445 L C 2.077 178.869 176.870 -0.130 0.000 1.073 445 L CA 1.178 55.934 54.840 -0.140 0.000 0.748 445 L CB -0.889 41.036 42.059 -0.223 0.000 0.891 445 L HN 0.116 nan 8.230 nan 0.000 0.431 446 L N -0.644 120.455 121.223 -0.207 0.000 2.056 446 L HA -0.061 4.276 4.340 -0.006 0.000 0.207 446 L C 2.490 179.310 176.870 -0.083 0.000 1.078 446 L CA 2.001 56.743 54.840 -0.164 0.000 0.749 446 L CB -1.149 40.740 42.059 -0.283 0.000 0.901 446 L HN 0.247 nan 8.230 nan 0.000 0.433 447 A N -0.641 122.135 122.820 -0.074 0.000 1.883 447 A HA -0.233 4.083 4.320 -0.006 0.000 0.217 447 A C 1.972 179.538 177.584 -0.030 0.000 1.186 447 A CA 2.014 54.029 52.037 -0.037 0.000 0.624 447 A CB -0.855 18.129 19.000 -0.026 0.000 0.822 447 A HN 0.525 nan 8.150 nan 0.000 0.444 448 D N -0.626 119.752 120.400 -0.036 0.000 2.144 448 D HA -0.092 4.545 4.640 -0.006 0.000 0.200 448 D C 1.799 178.085 176.300 -0.023 0.000 0.978 448 D CA 1.022 55.006 54.000 -0.027 0.000 0.833 448 D CB -0.404 40.379 40.800 -0.029 0.000 0.961 448 D HN 0.345 nan 8.370 nan 0.000 0.470 449 L N 1.140 122.350 121.223 -0.022 0.000 2.046 449 L HA -0.143 4.194 4.340 -0.006 0.000 0.208 449 L C 1.870 178.728 176.870 -0.019 0.000 1.077 449 L CA 1.764 56.600 54.840 -0.008 0.000 0.747 449 L CB -0.235 41.835 42.059 0.019 0.000 0.896 449 L HN -0.146 nan 8.230 nan 0.000 0.432 450 K N -1.259 119.130 120.400 -0.019 0.000 2.026 450 K HA -0.148 4.169 4.320 -0.006 0.000 0.208 450 K C 1.907 178.493 176.600 -0.022 0.000 1.048 450 K CA 1.984 58.260 56.287 -0.018 0.000 0.929 450 K CB -0.482 32.012 32.500 -0.010 0.000 0.713 450 K HN 0.377 nan 8.250 nan 0.000 0.439 451 T N 1.787 116.328 114.554 -0.020 0.000 2.699 451 T HA -0.218 4.128 4.350 -0.006 0.000 0.268 451 T C 1.719 176.403 174.700 -0.027 0.000 1.036 451 T CA 1.647 63.735 62.100 -0.021 0.000 1.147 451 T CB -0.135 68.722 68.868 -0.017 0.000 0.862 451 T HN 0.291 nan 8.240 nan 0.000 0.446 452 M N 0.793 120.374 119.600 -0.031 0.000 2.175 452 M HA -0.079 4.397 4.480 -0.006 0.000 0.264 452 M C 2.096 178.364 176.300 -0.053 0.000 1.063 452 M CA 1.406 56.682 55.300 -0.040 0.000 1.119 452 M CB -0.198 32.378 32.600 -0.040 0.000 1.377 452 M HN 0.077 nan 8.290 nan 0.000 0.415 453 V N 0.951 120.832 119.914 -0.056 0.000 2.407 453 V HA -0.250 3.866 4.120 -0.006 0.000 0.248 453 V C 1.995 178.056 176.094 -0.055 0.000 1.055 453 V CA 2.075 64.335 62.300 -0.067 0.000 1.049 453 V CB -0.913 30.870 31.823 -0.066 0.000 0.662 453 V HN 0.539 nan 8.190 nan 0.000 0.455 454 E N 0.600 120.775 120.200 -0.042 0.000 2.058 454 E HA -0.228 4.118 4.350 -0.006 0.000 0.194 454 E C 2.126 178.704 176.600 -0.037 0.000 0.997 454 E CA 2.009 58.388 56.400 -0.036 0.000 0.801 454 E CB -0.296 29.388 29.700 -0.026 0.000 0.746 454 E HN 0.768 nan 8.360 nan 0.000 0.450 455 T N -0.960 113.572 114.554 -0.037 0.000 3.144 455 T HA 0.074 4.420 4.350 -0.006 0.000 0.249 455 T C 0.570 175.244 174.700 -0.044 0.000 1.089 455 T CA -0.375 61.703 62.100 -0.036 0.000 0.989 455 T CB -0.042 68.808 68.868 -0.030 0.000 0.992 455 T HN -0.070 nan 8.240 nan 0.000 0.540 456 K N 2.060 122.428 120.400 -0.054 0.000 2.476 456 K HA -0.074 4.243 4.320 -0.006 0.000 0.273 456 K C -0.170 176.394 176.600 -0.060 0.000 1.056 456 K CA 0.552 56.800 56.287 -0.066 0.000 1.150 456 K CB 0.243 32.697 32.500 -0.078 0.000 0.838 456 K HN 0.332 nan 8.250 nan 0.000 0.486 457 K N 3.873 124.236 120.400 -0.062 0.000 2.259 457 K HA 0.371 4.687 4.320 -0.006 0.000 0.252 457 K C -1.163 175.398 176.600 -0.065 0.000 0.936 457 K CA -0.962 55.291 56.287 -0.056 0.000 0.810 457 K CB 1.600 34.071 32.500 -0.049 0.000 1.143 457 K HN 0.471 nan 8.250 nan 0.000 0.427 458 V N -0.470 119.409 119.914 -0.058 0.000 2.823 458 V HA 0.568 4.685 4.120 -0.006 0.000 0.312 458 V C 0.092 176.155 176.094 -0.052 0.000 1.072 458 V CA -0.781 61.483 62.300 -0.061 0.000 0.937 458 V CB 1.224 33.013 31.823 -0.057 0.000 1.013 458 V HN 0.952 nan 8.190 nan 0.000 0.430 459 T N 0.404 114.925 114.554 -0.054 0.000 2.732 459 T HA 0.549 4.895 4.350 -0.006 0.000 0.287 459 T C 1.579 176.256 174.700 -0.038 0.000 0.993 459 T CA 0.435 62.507 62.100 -0.047 0.000 0.966 459 T CB 0.674 69.512 68.868 -0.051 0.000 1.047 459 T HN 1.632 nan 8.240 nan 0.000 0.527 460 S N 0.187 115.867 115.700 -0.033 0.000 2.399 460 S HA 0.093 4.559 4.470 -0.006 0.000 0.231 460 S C 2.536 177.120 174.600 -0.027 0.000 1.022 460 S CA 1.826 60.010 58.200 -0.028 0.000 0.983 460 S CB -1.477 61.709 63.200 -0.024 0.000 0.803 460 S HN 1.153 nan 8.310 nan 0.000 0.480 461 S N -0.084 115.598 115.700 -0.031 0.000 2.474 461 S HA 0.363 4.829 4.470 -0.006 0.000 0.235 461 S C 1.935 176.515 174.600 -0.033 0.000 0.997 461 S CA 1.300 59.481 58.200 -0.031 0.000 0.949 461 S CB -0.539 62.641 63.200 -0.033 0.000 0.766 461 S HN 1.841 nan 8.310 nan 0.000 0.517 462 G N -0.498 108.280 108.800 -0.037 0.000 2.179 462 G HA2 -0.094 3.862 3.960 -0.006 0.000 0.220 462 G HA3 -0.094 3.862 3.960 -0.006 0.000 0.220 462 G C 0.400 175.270 174.900 -0.050 0.000 0.990 462 G CA 0.530 45.607 45.100 -0.038 0.000 0.646 462 G HN 1.671 nan 8.290 nan 0.000 0.517 463 V N -0.725 119.153 119.914 -0.059 0.000 2.997 463 V HA 0.830 4.946 4.120 -0.006 0.000 0.311 463 V C 1.232 177.271 176.094 -0.092 0.000 1.066 463 V CA -1.322 60.932 62.300 -0.076 0.000 1.039 463 V CB 1.399 33.174 31.823 -0.080 0.000 1.081 463 V HN 0.361 nan 8.190 nan 0.000 0.467 464 L N 1.976 123.130 121.223 -0.115 0.000 2.483 464 L HA 0.246 4.583 4.340 -0.006 0.000 0.276 464 L C 0.005 176.797 176.870 -0.130 0.000 1.213 464 L CA 0.174 54.939 54.840 -0.126 0.000 0.843 464 L CB 0.455 42.423 42.059 -0.151 0.000 1.107 464 L HN 0.640 nan 8.230 nan 0.000 0.487 465 L N 3.987 125.144 121.223 -0.109 0.000 2.287 465 L HA 0.510 4.846 4.340 -0.006 0.000 0.287 465 L C -0.992 175.818 176.870 -0.100 0.000 1.022 465 L CA 0.118 54.898 54.840 -0.100 0.000 0.814 465 L CB 0.844 42.860 42.059 -0.072 0.000 1.217 465 L HN 0.374 nan 8.230 nan 0.000 0.420 466 L N 5.302 126.457 121.223 -0.114 0.000 2.377 466 L HA 0.425 4.761 4.340 -0.006 0.000 0.270 466 L C -0.175 176.659 176.870 -0.059 0.000 0.991 466 L CA -0.563 54.223 54.840 -0.091 0.000 0.851 466 L CB 1.516 43.501 42.059 -0.124 0.000 1.218 466 L HN 0.549 nan 8.230 nan 0.000 0.420 467 D N 1.100 121.481 120.400 -0.032 0.000 2.197 467 D HA -0.022 4.614 4.640 -0.006 0.000 0.212 467 D C 0.488 176.798 176.300 0.016 0.000 0.963 467 D CA 1.148 55.141 54.000 -0.012 0.000 0.864 467 D CB 0.216 41.010 40.800 -0.009 0.000 1.009 467 D HN 0.645 nan 8.370 nan 0.000 0.479 468 N N -1.518 117.198 118.700 0.027 0.000 2.432 468 N HA 0.103 4.839 4.740 -0.006 0.000 0.292 468 N C 0.436 176.005 175.510 0.098 0.000 1.193 468 N CA -0.803 52.287 53.050 0.066 0.000 0.878 468 N CB 0.917 39.437 38.487 0.056 0.000 1.252 468 N HN -0.188 nan 8.380 nan 0.000 0.520 469 Y N 0.688 121.004 120.300 0.027 0.000 2.165 469 Y HA -0.218 4.328 4.550 -0.006 0.000 0.286 469 Y C 2.511 178.438 175.900 0.044 0.000 1.155 469 Y CA 2.070 60.195 58.100 0.040 0.000 1.164 469 Y CB -0.534 37.945 38.460 0.031 0.000 0.978 469 Y HN 0.716 nan 8.280 nan 0.000 0.513 470 S N -0.208 115.504 115.700 0.021 0.000 2.374 470 S HA -0.218 4.249 4.470 -0.006 0.000 0.227 470 S C 1.709 176.246 174.600 -0.105 0.000 1.037 470 S CA 2.010 60.175 58.200 -0.057 0.000 1.024 470 S CB -0.490 62.725 63.200 0.026 0.000 0.861 470 S HN 0.626 nan 8.310 nan 0.000 0.456 471 D N 0.490 120.855 120.400 -0.057 0.000 2.149 471 D HA 0.026 4.662 4.640 -0.006 0.000 0.201 471 D C 2.342 178.626 176.300 -0.028 0.000 0.972 471 D CA 0.811 54.788 54.000 -0.039 0.000 0.835 471 D CB -0.266 40.519 40.800 -0.025 0.000 0.966 471 D HN 0.421 nan 8.370 nan 0.000 0.476 472 R N 0.034 120.512 120.500 -0.036 0.000 2.073 472 R HA -0.065 4.271 4.340 -0.006 0.000 0.234 472 R C 2.213 178.520 176.300 0.012 0.000 1.134 472 R CA 0.676 56.823 56.100 0.078 0.000 0.952 472 R CB -0.337 30.026 30.300 0.105 0.000 0.850 472 R HN 0.119 nan 8.270 nan 0.000 0.433 473 I N 1.289 121.683 120.570 -0.293 0.000 2.315 473 I HA -0.236 3.930 4.170 -0.006 0.000 0.248 473 I C 2.441 178.467 176.117 -0.152 0.000 1.117 473 I CA 1.436 62.533 61.300 -0.338 0.000 1.404 473 I CB -0.348 37.207 38.000 -0.741 0.000 1.071 473 I HN 0.181 nan 8.210 nan 0.000 0.419 474 Q N -0.131 119.599 119.800 -0.117 0.000 2.096 474 Q HA -0.190 4.146 4.340 -0.006 0.000 0.204 474 Q C 2.177 178.194 176.000 0.028 0.000 0.982 474 Q CA 2.398 58.176 55.803 -0.043 0.000 0.850 474 Q CB -0.054 28.663 28.738 -0.035 0.000 0.901 474 Q HN 0.418 nan 8.270 nan 0.000 0.422 475 V N 1.070 121.034 119.914 0.083 0.000 2.358 475 V HA -0.267 3.849 4.120 -0.006 0.000 0.246 475 V C 2.341 178.544 176.094 0.182 0.000 1.047 475 V CA 1.430 63.855 62.300 0.209 0.000 1.035 475 V CB -0.466 31.535 31.823 0.297 0.000 0.658 475 V HN 0.382 nan 8.190 nan 0.000 0.452 476 L N -0.704 120.538 121.223 0.032 0.000 2.056 476 L HA -0.211 4.125 4.340 -0.006 0.000 0.207 476 L C 2.685 179.507 176.870 -0.079 0.000 1.078 476 L CA 1.548 56.319 54.840 -0.114 0.000 0.749 476 L CB -0.599 41.331 42.059 -0.214 0.000 0.901 476 L HN 0.354 nan 8.230 nan 0.000 0.433 477 Q N -0.169 119.600 119.800 -0.051 0.000 2.061 477 Q HA -0.204 4.133 4.340 -0.006 0.000 0.204 477 Q C 2.066 178.044 176.000 -0.037 0.000 0.984 477 Q CA 1.547 57.323 55.803 -0.045 0.000 0.846 477 Q CB -0.162 28.548 28.738 -0.047 0.000 0.902 477 Q HN 0.488 nan 8.270 nan 0.000 0.421 478 N N 0.328 119.024 118.700 -0.007 0.000 2.188 478 N HA -0.137 4.600 4.740 -0.006 0.000 0.184 478 N C 1.730 177.099 175.510 -0.235 0.000 1.018 478 N CA 0.954 54.001 53.050 -0.005 0.000 0.858 478 N CB -0.126 38.432 38.487 0.118 0.000 0.989 478 N HN 0.295 nan 8.380 nan 0.000 0.426 479 M N 0.753 120.184 119.600 -0.283 0.000 2.086 479 M HA -0.133 4.343 4.480 -0.006 0.000 0.261 479 M C 1.761 177.798 176.300 -0.438 0.000 1.067 479 M CA 1.452 56.371 55.300 -0.635 0.000 1.116 479 M CB 0.042 32.470 32.600 -0.287 0.000 1.348 479 M HN -0.143 nan 8.290 nan 0.000 0.407 480 V N -0.252 119.519 119.914 -0.238 0.000 2.453 480 V HA -0.250 3.866 4.120 -0.006 0.000 0.247 480 V C 2.326 178.320 176.094 -0.167 0.000 1.048 480 V CA 2.152 64.335 62.300 -0.195 0.000 1.049 480 V CB -1.223 30.511 31.823 -0.147 0.000 0.672 480 V HN 0.607 nan 8.190 nan 0.000 0.457 481 H N -0.290 118.648 119.070 -0.221 0.000 2.353 481 H HA -0.188 4.365 4.556 -0.006 0.000 0.300 481 H C 2.253 177.453 175.328 -0.214 0.000 1.090 481 H CA 2.261 58.215 56.048 -0.157 0.000 1.327 481 H CB -0.578 29.124 29.762 -0.100 0.000 1.383 481 H HN 0.404 nan 8.280 nan 0.000 0.508 482 C N 0.372 119.383 119.300 -0.482 0.000 2.429 482 C HA -0.045 4.412 4.460 -0.006 0.000 0.277 482 C C 3.115 177.959 174.990 -0.244 0.000 1.262 482 C CA 1.034 59.602 59.018 -0.751 0.000 1.733 482 C CB -1.380 25.455 27.740 -1.508 0.000 2.010 482 C HN 0.788 nan 8.230 nan 0.000 0.483 483 A N 0.287 122.992 122.820 -0.191 0.000 1.902 483 A HA -0.242 4.074 4.320 -0.006 0.000 0.217 483 A C 1.868 179.396 177.584 -0.095 0.000 1.181 483 A CA 2.329 54.340 52.037 -0.043 0.000 0.623 483 A CB -0.712 18.217 19.000 -0.118 0.000 0.818 483 A HN 0.560 nan 8.150 nan 0.000 0.443 484 D N -0.368 119.948 120.400 -0.140 0.000 2.178 484 D HA -0.055 4.581 4.640 -0.006 0.000 0.201 484 D C 1.121 177.457 176.300 0.059 0.000 0.980 484 D CA 0.828 54.803 54.000 -0.041 0.000 0.842 484 D CB -0.110 40.677 40.800 -0.021 0.000 0.948 484 D HN 0.393 nan 8.370 nan 0.000 0.472 485 L N 0.440 121.655 121.223 -0.013 0.000 2.912 485 L HA 0.210 4.546 4.340 -0.006 0.000 0.240 485 L C 1.317 178.315 176.870 0.213 0.000 1.262 485 L CA -0.018 54.861 54.840 0.064 0.000 1.058 485 L CB 0.160 42.150 42.059 -0.115 0.000 1.383 485 L HN 0.018 nan 8.230 nan 0.000 0.512 486 S N -3.061 112.743 115.700 0.173 0.000 2.517 486 S HA -0.015 4.452 4.470 -0.006 0.000 0.214 486 S C 1.230 175.790 174.600 -0.067 0.000 0.991 486 S CA -0.097 58.231 58.200 0.214 0.000 0.906 486 S CB -0.200 63.141 63.200 0.234 0.000 0.789 486 S HN 0.502 nan 8.310 nan 0.000 0.513 487 N N 3.096 121.726 118.700 -0.116 0.000 2.061 487 N HA -0.077 4.659 4.740 -0.006 0.000 0.193 487 N C -1.312 173.994 175.510 -0.341 0.000 1.030 487 N CA 1.642 54.619 53.050 -0.122 0.000 0.856 487 N CB -0.960 37.551 38.487 0.039 0.000 1.023 487 N HN 0.425 nan 8.380 nan 0.000 0.424 488 P HA -0.068 nan 4.420 nan 0.000 0.230 488 P C 0.984 177.916 177.300 -0.615 0.000 1.158 488 P CA 1.161 63.462 63.100 -1.332 0.000 0.769 488 P CB -0.052 31.199 31.700 -0.749 0.000 0.807 489 T N -5.033 109.294 114.554 -0.378 0.000 3.107 489 T HA 0.130 4.476 4.350 -0.006 0.000 0.249 489 T C 0.856 175.574 174.700 0.030 0.000 1.096 489 T CA -0.010 61.945 62.100 -0.241 0.000 1.012 489 T CB -0.290 68.292 68.868 -0.477 0.000 0.977 489 T HN -0.155 nan 8.240 nan 0.000 0.527 490 K N 2.104 122.489 120.400 -0.025 0.000 2.090 490 K HA 0.444 4.760 4.320 -0.006 0.000 0.250 490 K C -2.779 173.876 176.600 0.093 0.000 1.004 490 K CA -2.891 53.411 56.287 0.024 0.000 0.919 490 K CB 0.193 32.694 32.500 0.002 0.000 1.045 490 K HN 0.024 nan 8.250 nan 0.000 0.471 491 P HA -0.114 nan 4.420 nan 0.000 0.263 491 P C 0.899 178.250 177.300 0.085 0.000 1.168 491 P CA 0.070 63.216 63.100 0.078 0.000 0.759 491 P CB 0.339 32.082 31.700 0.073 0.000 0.782 492 L N 4.487 125.719 121.223 0.015 0.000 2.081 492 L HA -0.252 4.084 4.340 -0.006 0.000 0.212 492 L C 2.138 178.931 176.870 -0.129 0.000 1.080 492 L CA 1.983 56.777 54.840 -0.076 0.000 0.754 492 L CB -1.043 40.801 42.059 -0.358 0.000 0.893 492 L HN 0.403 nan 8.230 nan 0.000 0.433 493 Q N -1.116 118.613 119.800 -0.119 0.000 2.135 493 Q HA -0.225 4.111 4.340 -0.006 0.000 0.204 493 Q C 2.230 178.179 176.000 -0.084 0.000 0.981 493 Q CA 1.997 57.723 55.803 -0.130 0.000 0.856 493 Q CB -0.246 28.427 28.738 -0.108 0.000 0.902 493 Q HN 0.531 nan 8.270 nan 0.000 0.425 494 L N -1.163 120.081 121.223 0.035 0.000 2.049 494 L HA -0.142 4.194 4.340 -0.006 0.000 0.203 494 L C 2.330 179.338 176.870 0.230 0.000 1.074 494 L CA 0.767 55.683 54.840 0.126 0.000 0.749 494 L CB -0.573 41.626 42.059 0.233 0.000 0.907 494 L HN 0.265 nan 8.230 nan 0.000 0.439 495 Y N 1.570 121.980 120.300 0.184 0.000 2.102 495 Y HA -0.292 4.254 4.550 -0.006 0.000 0.280 495 Y C 2.749 178.788 175.900 0.231 0.000 1.178 495 Y CA 1.556 59.833 58.100 0.296 0.000 1.146 495 Y CB -0.457 38.130 38.460 0.211 0.000 0.968 495 Y HN 0.057 nan 8.280 nan 0.000 0.504 496 R N 0.087 120.604 120.500 0.028 0.000 2.096 496 R HA -0.184 4.152 4.340 -0.006 0.000 0.235 496 R C 2.217 178.459 176.300 -0.097 0.000 1.127 496 R CA 1.645 57.675 56.100 -0.115 0.000 0.968 496 R CB -0.428 29.730 30.300 -0.238 0.000 0.861 496 R HN 0.594 nan 8.270 nan 0.000 0.440 497 Q N -0.886 118.789 119.800 -0.208 0.000 2.124 497 Q HA -0.181 4.156 4.340 -0.006 0.000 0.202 497 Q C 1.915 177.759 176.000 -0.261 0.000 0.977 497 Q CA 1.561 57.101 55.803 -0.438 0.000 0.850 497 Q CB -0.145 28.009 28.738 -0.973 0.000 0.901 497 Q HN 0.458 nan 8.270 nan 0.000 0.429 498 W N 0.351 121.738 121.300 0.145 0.000 2.381 498 W HA -0.145 4.512 4.660 -0.006 0.000 0.301 498 W C 2.449 179.057 176.519 0.149 0.000 1.205 498 W CA 1.065 58.563 57.345 0.255 0.000 1.285 498 W CB -0.339 29.346 29.460 0.375 0.000 1.133 498 W HN 0.071 nan 8.180 nan 0.000 0.521 499 T N 0.163 114.887 114.554 0.283 0.000 2.684 499 T HA -0.222 4.125 4.350 -0.006 0.000 0.267 499 T C 1.007 175.682 174.700 -0.042 0.000 1.036 499 T CA 1.840 63.967 62.100 0.046 0.000 1.148 499 T CB -0.602 68.259 68.868 -0.011 0.000 0.863 499 T HN 0.022 nan 8.240 nan 0.000 0.436 500 D N 0.833 121.216 120.400 -0.027 0.000 2.133 500 D HA -0.066 4.571 4.640 -0.006 0.000 0.195 500 D C 2.399 178.662 176.300 -0.062 0.000 0.997 500 D CA 1.071 55.034 54.000 -0.062 0.000 0.840 500 D CB -0.219 40.525 40.800 -0.093 0.000 0.947 500 D HN 0.334 nan 8.370 nan 0.000 0.452 501 R N -0.349 120.155 120.500 0.006 0.000 2.066 501 R HA -0.029 4.307 4.340 -0.006 0.000 0.232 501 R C 2.292 178.609 176.300 0.029 0.000 1.131 501 R CA 0.503 56.648 56.100 0.075 0.000 0.955 501 R CB -0.340 30.089 30.300 0.215 0.000 0.851 501 R HN 0.131 nan 8.270 nan 0.000 0.432 502 I N 0.591 121.123 120.570 -0.065 0.000 2.315 502 I HA -0.232 3.935 4.170 -0.006 0.000 0.248 502 I C 1.821 177.571 176.117 -0.612 0.000 1.117 502 I CA 1.483 62.482 61.300 -0.502 0.000 1.404 502 I CB 0.001 37.434 38.000 -0.945 0.000 1.071 502 I HN 0.116 nan 8.210 nan 0.000 0.419 503 M N -0.304 118.977 119.600 -0.531 0.000 2.132 503 M HA -0.185 4.291 4.480 -0.006 0.000 0.263 503 M C 2.217 178.148 176.300 -0.615 0.000 1.065 503 M CA 1.511 56.372 55.300 -0.732 0.000 1.122 503 M CB -1.538 30.669 32.600 -0.654 0.000 1.365 503 M HN 0.382 nan 8.290 nan 0.000 0.411 504 E N 0.416 120.470 120.200 -0.243 0.000 2.058 504 E HA -0.251 4.095 4.350 -0.006 0.000 0.194 504 E C 1.987 178.598 176.600 0.017 0.000 0.997 504 E CA 1.639 58.016 56.400 -0.039 0.000 0.801 504 E CB -0.037 29.669 29.700 0.010 0.000 0.746 504 E HN 0.594 nan 8.360 nan 0.000 0.450 505 E N -0.794 119.417 120.200 0.019 0.000 2.077 505 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 505 E C 1.854 178.573 176.600 0.198 0.000 0.989 505 E CA 1.155 57.625 56.400 0.118 0.000 0.800 505 E CB -0.129 29.664 29.700 0.156 0.000 0.746 505 E HN 0.255 nan 8.360 nan 0.000 0.452 506 F N 0.092 119.942 119.950 -0.165 0.000 2.102 506 F HA -0.162 4.361 4.527 -0.006 0.000 0.298 506 F C 2.093 177.889 175.800 -0.007 0.000 1.105 506 F CA 0.921 58.832 58.000 -0.148 0.000 1.239 506 F CB -0.850 37.985 39.000 -0.275 0.000 0.991 506 F HN 0.117 nan 8.300 nan 0.000 0.474 507 F N 0.097 120.132 119.950 0.143 0.000 2.171 507 F HA -0.127 4.397 4.527 -0.006 0.000 0.300 507 F C 2.539 178.340 175.800 0.002 0.000 1.090 507 F CA 0.981 59.002 58.000 0.035 0.000 1.293 507 F CB -1.366 37.635 39.000 0.001 0.000 1.013 507 F HN -0.068 nan 8.300 nan 0.000 0.486 508 R N 0.358 120.973 120.500 0.193 0.000 2.081 508 R HA -0.205 4.131 4.340 -0.006 0.000 0.235 508 R C 2.310 178.622 176.300 0.020 0.000 1.131 508 R CA 1.593 57.747 56.100 0.090 0.000 0.960 508 R CB -0.356 29.986 30.300 0.070 0.000 0.856 508 R HN 0.379 nan 8.270 nan 0.000 0.436 509 Q N -0.656 119.130 119.800 -0.023 0.000 2.084 509 Q HA -0.126 4.210 4.340 -0.006 0.000 0.202 509 Q C 1.865 177.838 176.000 -0.046 0.000 0.978 509 Q CA 1.915 57.626 55.803 -0.153 0.000 0.844 509 Q CB -0.326 28.272 28.738 -0.233 0.000 0.898 509 Q HN 0.474 nan 8.270 nan 0.000 0.426 510 G N 0.516 109.335 108.800 0.031 0.000 2.442 510 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.219 510 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.219 510 G C 0.925 175.861 174.900 0.061 0.000 1.141 510 G CA 1.065 46.204 45.100 0.065 0.000 0.763 510 G HN 0.398 nan 8.290 nan 0.000 0.554 511 D N 0.197 120.628 120.400 0.051 0.000 2.144 511 D HA -0.033 4.603 4.640 -0.006 0.000 0.199 511 D C 2.664 179.004 176.300 0.067 0.000 0.984 511 D CA 0.491 54.518 54.000 0.045 0.000 0.834 511 D CB -0.178 40.643 40.800 0.035 0.000 0.955 511 D HN 0.228 nan 8.370 nan 0.000 0.465 512 R N 0.588 121.130 120.500 0.069 0.000 2.075 512 R HA -0.065 4.271 4.340 -0.006 0.000 0.232 512 R C 2.174 178.600 176.300 0.209 0.000 1.126 512 R CA 0.847 57.022 56.100 0.125 0.000 0.963 512 R CB -0.171 30.178 30.300 0.082 0.000 0.858 512 R HN 0.348 nan 8.270 nan 0.000 0.435 513 E N 0.210 120.545 120.200 0.226 0.000 2.058 513 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 513 E C 2.144 178.813 176.600 0.114 0.000 0.997 513 E CA 1.125 57.650 56.400 0.208 0.000 0.801 513 E CB -0.099 29.710 29.700 0.181 0.000 0.746 513 E HN 0.189 nan 8.360 nan 0.000 0.450 514 R N 1.053 121.609 120.500 0.092 0.000 2.080 514 R HA -0.194 4.143 4.340 -0.006 0.000 0.236 514 R C 2.135 178.474 176.300 0.064 0.000 1.137 514 R CA 1.751 57.894 56.100 0.071 0.000 0.943 514 R CB -0.038 30.305 30.300 0.073 0.000 0.846 514 R HN 0.172 nan 8.270 nan 0.000 0.431 515 E N -0.265 119.977 120.200 0.070 0.000 2.114 515 E HA -0.262 4.084 4.350 -0.006 0.000 0.199 515 E C 1.976 178.608 176.600 0.053 0.000 1.008 515 E CA 1.576 58.012 56.400 0.061 0.000 0.810 515 E CB -0.054 29.689 29.700 0.072 0.000 0.739 515 E HN 0.340 nan 8.360 nan 0.000 0.456 516 R N -0.985 119.553 120.500 0.063 0.000 2.310 516 R HA 0.073 4.409 4.340 -0.006 0.000 0.202 516 R C 1.108 177.420 176.300 0.020 0.000 0.933 516 R CA 0.469 56.593 56.100 0.039 0.000 1.054 516 R CB 0.581 30.905 30.300 0.040 0.000 0.985 516 R HN 0.248 nan 8.270 nan 0.000 0.489 517 G N 1.354 110.171 108.800 0.028 0.000 2.160 517 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.251 517 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.251 517 G C 0.078 174.985 174.900 0.012 0.000 1.008 517 G CA 0.198 45.309 45.100 0.018 0.000 0.724 517 G HN 0.167 nan 8.290 nan 0.000 0.514 518 M N 0.261 119.872 119.600 0.018 0.000 2.359 518 M HA 0.439 4.915 4.480 -0.006 0.000 0.322 518 M C 0.475 176.790 176.300 0.026 0.000 1.166 518 M CA -0.763 54.542 55.300 0.009 0.000 1.067 518 M CB 0.629 33.230 32.600 0.001 0.000 1.523 518 M HN -0.036 nan 8.290 nan 0.000 0.467 519 E N 1.908 122.119 120.200 0.018 0.000 2.414 519 E HA 0.154 4.501 4.350 -0.006 0.000 0.263 519 E C -0.616 176.007 176.600 0.039 0.000 1.000 519 E CA 0.232 56.647 56.400 0.025 0.000 0.914 519 E CB 0.320 30.029 29.700 0.016 0.000 0.948 519 E HN 0.475 nan 8.360 nan 0.000 0.444 520 I N 2.264 122.860 120.570 0.043 0.000 2.496 520 I HA -0.038 4.128 4.170 -0.006 0.000 0.285 520 I C 0.914 177.051 176.117 0.033 0.000 1.080 520 I CA 0.070 61.399 61.300 0.049 0.000 1.404 520 I CB 0.591 38.624 38.000 0.055 0.000 1.403 520 I HN 0.212 nan 8.210 nan 0.000 0.539 521 S N 7.227 122.936 115.700 0.016 0.000 2.584 521 S HA 0.159 4.625 4.470 -0.006 0.000 0.270 521 S C -2.171 172.416 174.600 -0.021 0.000 1.346 521 S CA -0.824 57.363 58.200 -0.022 0.000 1.018 521 S CB 0.214 63.365 63.200 -0.082 0.000 0.899 521 S HN 0.403 nan 8.310 nan 0.000 0.542 522 P HA 0.099 nan 4.420 nan 0.000 0.262 522 P C 0.175 177.503 177.300 0.047 0.000 1.182 522 P CA 0.598 63.709 63.100 0.018 0.000 0.761 522 P CB -0.014 31.695 31.700 0.016 0.000 0.795 523 M N 0.019 119.689 119.600 0.116 0.000 2.943 523 M HA -0.239 4.237 4.480 -0.006 0.000 0.198 523 M C 0.114 176.599 176.300 0.309 0.000 0.606 523 M CA 0.594 56.022 55.300 0.213 0.000 0.744 523 M CB -2.569 30.174 32.600 0.238 0.000 2.671 523 M HN 0.339 nan 8.290 nan 0.000 0.342 524 C N 0.114 119.539 119.300 0.208 0.000 2.906 524 C HA 0.199 4.655 4.460 -0.006 0.000 0.274 524 C C 0.901 176.078 174.990 0.312 0.000 1.257 524 C CA -0.220 58.950 59.018 0.254 0.000 1.695 524 C CB -0.554 27.201 27.740 0.026 0.000 1.958 524 C HN 0.426 nan 8.230 nan 0.000 0.619 525 D N 1.498 122.033 120.400 0.226 0.000 2.396 525 D HA 0.102 4.738 4.640 -0.006 0.000 0.225 525 D C 1.302 177.488 176.300 -0.189 0.000 1.121 525 D CA -0.061 53.961 54.000 0.037 0.000 0.853 525 D CB 0.741 41.570 40.800 0.049 0.000 1.043 525 D HN 0.474 nan 8.370 nan 0.000 0.500 526 K N 3.122 123.123 120.400 -0.666 0.000 2.280 526 K HA -0.147 4.169 4.320 -0.006 0.000 0.202 526 K C 0.634 176.826 176.600 -0.679 0.000 1.047 526 K CA 0.984 56.475 56.287 -1.326 0.000 0.942 526 K CB -0.028 31.646 32.500 -1.378 0.000 0.739 526 K HN 0.405 nan 8.250 nan 0.000 0.457 527 H N 0.596 119.520 119.070 -0.244 0.000 2.551 527 H HA 0.172 4.725 4.556 -0.006 0.000 0.266 527 H C 0.083 175.366 175.328 -0.076 0.000 0.964 527 H CA 0.332 56.301 56.048 -0.132 0.000 1.180 527 H CB 0.336 30.046 29.762 -0.086 0.000 1.408 527 H HN 0.263 nan 8.280 nan 0.000 0.563 528 N N 0.701 119.419 118.700 0.029 0.000 2.703 528 N HA 0.344 5.080 4.740 -0.006 0.000 0.283 528 N C -0.855 174.692 175.510 0.062 0.000 1.851 528 N CA 0.004 53.083 53.050 0.048 0.000 0.826 528 N CB 1.566 40.088 38.487 0.058 0.000 1.239 528 N HN 0.092 nan 8.380 nan 0.000 0.495 529 A N 0.066 122.924 122.820 0.062 0.000 2.337 529 A HA 0.779 5.096 4.320 -0.006 0.000 0.331 529 A C -0.077 177.579 177.584 0.120 0.000 1.137 529 A CA -0.488 51.637 52.037 0.145 0.000 0.807 529 A CB 0.998 20.157 19.000 0.266 0.000 1.250 529 A HN 0.102 nan 8.150 nan 0.000 0.468 530 S N 1.480 117.255 115.700 0.125 0.000 2.158 530 S HA 0.235 4.701 4.470 -0.006 0.000 0.160 530 S C 0.942 175.600 174.600 0.096 0.000 1.693 530 S CA -0.507 57.752 58.200 0.098 0.000 1.251 530 S CB 0.811 64.057 63.200 0.078 0.000 1.153 530 S HN 0.521 nan 8.310 nan 0.000 0.439 531 V N 2.182 122.164 119.914 0.113 0.000 2.282 531 V HA -0.252 3.864 4.120 -0.006 0.000 0.249 531 V C 2.197 178.322 176.094 0.051 0.000 1.057 531 V CA 2.089 64.434 62.300 0.076 0.000 1.032 531 V CB -0.496 31.392 31.823 0.108 0.000 0.645 531 V HN 0.574 nan 8.190 nan 0.000 0.447 532 E N 0.009 120.283 120.200 0.122 0.000 2.047 532 E HA -0.160 4.186 4.350 -0.006 0.000 0.191 532 E C 2.243 178.904 176.600 0.102 0.000 0.987 532 E CA 1.033 57.548 56.400 0.191 0.000 0.799 532 E CB -0.316 29.503 29.700 0.199 0.000 0.752 532 E HN 0.500 nan 8.360 nan 0.000 0.449 533 K N 0.373 120.824 120.400 0.085 0.000 2.063 533 K HA -0.098 4.219 4.320 -0.006 0.000 0.208 533 K C 2.329 178.978 176.600 0.082 0.000 1.048 533 K CA 1.425 57.762 56.287 0.083 0.000 0.928 533 K CB -0.162 32.384 32.500 0.077 0.000 0.713 533 K HN -0.013 nan 8.250 nan 0.000 0.442 534 S N 0.792 116.525 115.700 0.056 0.000 2.383 534 S HA -0.108 4.358 4.470 -0.006 0.000 0.227 534 S C 1.849 176.479 174.600 0.049 0.000 1.026 534 S CA 0.932 59.162 58.200 0.050 0.000 0.981 534 S CB -0.048 63.160 63.200 0.013 0.000 0.818 534 S HN 0.260 nan 8.310 nan 0.000 0.472 535 Q N 0.744 120.511 119.800 -0.055 0.000 2.119 535 Q HA -0.007 4.329 4.340 -0.006 0.000 0.201 535 Q C 2.414 178.464 176.000 0.084 0.000 0.972 535 Q CA 0.935 56.693 55.803 -0.075 0.000 0.847 535 Q CB -0.789 27.543 28.738 -0.677 0.000 0.903 535 Q HN 0.416 nan 8.270 nan 0.000 0.433 536 V N 0.375 120.336 119.914 0.079 0.000 2.343 536 V HA -0.199 3.917 4.120 -0.006 0.000 0.247 536 V C 2.309 178.496 176.094 0.154 0.000 1.051 536 V CA 1.977 64.357 62.300 0.133 0.000 1.036 536 V CB -1.175 30.725 31.823 0.129 0.000 0.654 536 V HN 0.437 nan 8.190 nan 0.000 0.451 537 G N -0.859 108.065 108.800 0.206 0.000 2.418 537 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.217 537 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.217 537 G C 1.536 176.669 174.900 0.387 0.000 1.158 537 G CA 0.907 46.210 45.100 0.339 0.000 0.771 537 G HN 0.439 nan 8.290 nan 0.000 0.545 538 F N 1.662 121.690 119.950 0.131 0.000 2.091 538 F HA -0.094 4.429 4.527 -0.007 0.000 0.299 538 F C 2.418 178.282 175.800 0.107 0.000 1.103 538 F CA 1.097 59.154 58.000 0.094 0.000 1.228 538 F CB -0.377 38.639 39.000 0.027 0.000 0.984 538 F HN 0.135 nan 8.300 nan 0.000 0.477 539 I N -0.149 120.435 120.570 0.024 0.000 2.193 539 I HA -0.269 3.897 4.170 -0.006 0.000 0.240 539 I C 2.083 178.194 176.117 -0.010 0.000 1.084 539 I CA 1.529 62.788 61.300 -0.068 0.000 1.365 539 I CB -0.597 37.430 38.000 0.045 0.000 1.064 539 I HN 0.000 nan 8.210 nan 0.000 0.410 540 D N 0.062 120.444 120.400 -0.030 0.000 2.144 540 D HA -0.184 4.453 4.640 -0.006 0.000 0.199 540 D C 1.911 178.053 176.300 -0.264 0.000 0.984 540 D CA 1.747 55.620 54.000 -0.213 0.000 0.834 540 D CB -0.164 40.392 40.800 -0.406 0.000 0.955 540 D HN 0.422 nan 8.370 nan 0.000 0.465 541 Y N -0.900 119.446 120.300 0.077 0.000 2.507 541 Y HA 0.277 4.824 4.550 -0.006 0.000 0.263 541 Y C 1.980 177.938 175.900 0.096 0.000 1.093 541 Y CA 0.059 58.215 58.100 0.094 0.000 1.285 541 Y CB 0.680 39.200 38.460 0.099 0.000 1.115 541 Y HN -0.110 nan 8.280 nan 0.000 0.533 542 I N -2.602 118.051 120.570 0.139 0.000 3.623 542 I HA -0.053 4.113 4.170 -0.006 0.000 0.253 542 I C 1.649 177.737 176.117 -0.049 0.000 1.144 542 I CA 0.236 61.535 61.300 -0.002 0.000 1.461 542 I CB -0.082 37.848 38.000 -0.117 0.000 1.575 542 I HN -0.255 nan 8.210 nan 0.000 0.445 543 V N 0.932 120.697 119.914 -0.249 0.000 2.323 543 V HA -0.235 3.881 4.120 -0.006 0.000 0.244 543 V C 2.432 178.588 176.094 0.103 0.000 1.041 543 V CA 1.946 64.148 62.300 -0.164 0.000 1.025 543 V CB -0.901 30.662 31.823 -0.433 0.000 0.656 543 V HN 0.476 nan 8.190 nan 0.000 0.451 544 H N 1.060 120.135 119.070 0.008 0.000 2.321 544 H HA -0.088 4.464 4.556 -0.006 0.000 0.300 544 H C -0.029 175.366 175.328 0.111 0.000 1.087 544 H CA 2.167 58.258 56.048 0.071 0.000 1.319 544 H CB -0.973 28.797 29.762 0.013 0.000 1.379 544 H HN 0.304 nan 8.280 nan 0.000 0.501 545 P HA -0.167 nan 4.420 nan 0.000 0.216 545 P C 1.937 179.293 177.300 0.094 0.000 1.153 545 P CA 1.033 64.224 63.100 0.152 0.000 0.858 545 P CB -0.172 31.639 31.700 0.185 0.000 0.789 546 L N -1.902 119.384 121.223 0.105 0.000 2.005 546 L HA -0.034 4.302 4.340 -0.006 0.000 0.207 546 L C 2.122 178.971 176.870 -0.034 0.000 1.072 546 L CA 1.755 56.609 54.840 0.023 0.000 0.744 546 L CB -1.447 40.607 42.059 -0.008 0.000 0.895 546 L HN -0.054 nan 8.230 nan 0.000 0.433 547 W N 0.304 121.576 121.300 -0.048 0.000 2.402 547 W HA -0.106 4.550 4.660 -0.006 0.000 0.286 547 W C 2.639 179.120 176.519 -0.062 0.000 1.221 547 W CA 1.324 58.640 57.345 -0.048 0.000 1.257 547 W CB -0.022 29.359 29.460 -0.132 0.000 1.120 547 W HN 0.305 nan 8.180 nan 0.000 0.551 548 E N -0.351 119.856 120.200 0.012 0.000 2.077 548 E HA -0.199 4.147 4.350 -0.006 0.000 0.193 548 E C 1.869 178.497 176.600 0.046 0.000 0.989 548 E CA 2.018 58.390 56.400 -0.046 0.000 0.800 548 E CB -0.126 29.498 29.700 -0.127 0.000 0.746 548 E HN 0.081 nan 8.360 nan 0.000 0.452 549 T N 0.720 115.305 114.554 0.052 0.000 2.777 549 T HA -0.174 4.172 4.350 -0.006 0.000 0.266 549 T C 1.247 175.976 174.700 0.048 0.000 1.040 549 T CA 1.065 63.189 62.100 0.040 0.000 1.141 549 T CB -0.462 68.425 68.868 0.033 0.000 0.868 549 T HN 0.429 nan 8.240 nan 0.000 0.444 550 W N 2.142 123.385 121.300 -0.094 0.000 2.335 550 W HA -0.155 4.501 4.660 -0.006 0.000 0.311 550 W C 2.527 179.033 176.519 -0.021 0.000 1.213 550 W CA 1.357 58.634 57.345 -0.113 0.000 1.274 550 W CB -0.524 28.760 29.460 -0.293 0.000 1.148 550 W HN 0.303 nan 8.180 nan 0.000 0.498 551 A N 0.641 123.559 122.820 0.163 0.000 1.940 551 A HA -0.252 4.064 4.320 -0.006 0.000 0.219 551 A C 1.643 179.233 177.584 0.011 0.000 1.176 551 A CA 2.218 54.308 52.037 0.089 0.000 0.631 551 A CB -0.989 18.096 19.000 0.141 0.000 0.814 551 A HN 0.258 nan 8.150 nan 0.000 0.446 552 D N -0.530 119.870 120.400 0.001 0.000 2.097 552 D HA -0.116 4.520 4.640 -0.006 0.000 0.197 552 D C 1.854 178.095 176.300 -0.099 0.000 0.984 552 D CA 1.217 55.207 54.000 -0.017 0.000 0.826 552 D CB -0.492 40.287 40.800 -0.035 0.000 0.973 552 D HN 0.322 nan 8.370 nan 0.000 0.460 553 L N 0.777 121.870 121.223 -0.216 0.000 2.043 553 L HA -0.156 4.180 4.340 -0.006 0.000 0.212 553 L C 1.798 178.465 176.870 -0.337 0.000 1.075 553 L CA 1.521 56.169 54.840 -0.319 0.000 0.752 553 L CB -0.240 41.508 42.059 -0.518 0.000 0.891 553 L HN 0.099 nan 8.230 nan 0.000 0.432 554 V N -3.330 116.336 119.914 -0.413 0.000 3.177 554 V HA 0.189 4.305 4.120 -0.006 0.000 0.342 554 V C 1.006 177.014 176.094 -0.143 0.000 1.379 554 V CA -0.686 61.426 62.300 -0.314 0.000 1.191 554 V CB -1.446 30.126 31.823 -0.418 0.000 1.167 554 V HN 0.381 nan 8.190 nan 0.000 0.471 555 H N 3.999 122.972 119.070 -0.162 0.000 3.140 555 H HA 0.085 4.637 4.556 -0.006 0.000 0.316 555 H C -1.692 173.588 175.328 -0.080 0.000 0.986 555 H CA 0.315 56.304 56.048 -0.099 0.000 1.397 555 H CB 1.813 31.526 29.762 -0.081 0.000 1.377 555 H HN 0.367 nan 8.280 nan 0.000 0.585 556 P HA 0.095 nan 4.420 nan 0.000 0.263 556 P C 0.249 177.359 177.300 -0.317 0.000 1.448 556 P CA -0.180 62.483 63.100 -0.728 0.000 0.983 556 P CB 0.404 31.715 31.700 -0.648 0.000 1.481 557 D N 1.715 121.999 120.400 -0.194 0.000 2.158 557 D HA -0.147 4.490 4.640 -0.006 0.000 0.197 557 D C 1.656 177.895 176.300 -0.102 0.000 0.995 557 D CA 1.677 55.606 54.000 -0.117 0.000 0.846 557 D CB -0.449 40.308 40.800 -0.072 0.000 0.941 557 D HN 0.236 nan 8.370 nan 0.000 0.456 558 A N 0.002 122.777 122.820 -0.075 0.000 2.415 558 A HA 0.089 4.405 4.320 -0.006 0.000 0.248 558 A C 1.741 179.272 177.584 -0.089 0.000 1.299 558 A CA -0.040 51.972 52.037 -0.041 0.000 0.899 558 A CB 0.097 19.211 19.000 0.190 0.000 0.997 558 A HN -0.039 nan 8.150 nan 0.000 0.506 559 Q N 1.040 120.771 119.800 -0.114 0.000 2.084 559 Q HA -0.184 4.153 4.340 -0.006 0.000 0.202 559 Q C 0.949 176.894 176.000 -0.092 0.000 0.978 559 Q CA 2.375 58.121 55.803 -0.094 0.000 0.844 559 Q CB -0.190 28.479 28.738 -0.114 0.000 0.898 559 Q HN 0.597 nan 8.270 nan 0.000 0.426 560 D N -0.441 119.890 120.400 -0.115 0.000 2.144 560 D HA -0.104 4.533 4.640 -0.006 0.000 0.200 560 D C 1.858 178.066 176.300 -0.153 0.000 0.978 560 D CA 1.040 54.976 54.000 -0.106 0.000 0.833 560 D CB -0.174 40.570 40.800 -0.094 0.000 0.961 560 D HN 0.349 nan 8.370 nan 0.000 0.470 561 I N 0.232 120.635 120.570 -0.279 0.000 2.127 561 I HA -0.252 3.915 4.170 -0.006 0.000 0.241 561 I C 2.296 178.219 176.117 -0.324 0.000 1.075 561 I CA 0.604 61.642 61.300 -0.437 0.000 1.334 561 I CB -0.156 37.351 38.000 -0.822 0.000 1.040 561 I HN 0.011 nan 8.210 nan 0.000 0.405 562 L N 0.830 121.920 121.223 -0.222 0.000 2.046 562 L HA -0.253 4.084 4.340 -0.006 0.000 0.208 562 L C 1.972 178.819 176.870 -0.039 0.000 1.077 562 L CA 1.989 56.759 54.840 -0.116 0.000 0.747 562 L CB -0.786 41.252 42.059 -0.035 0.000 0.896 562 L HN 0.202 nan 8.230 nan 0.000 0.432 563 D N -1.362 119.016 120.400 -0.035 0.000 2.117 563 D HA -0.158 4.478 4.640 -0.006 0.000 0.197 563 D C 2.062 178.368 176.300 0.009 0.000 0.987 563 D CA 1.828 55.830 54.000 0.003 0.000 0.829 563 D CB -0.278 40.520 40.800 -0.004 0.000 0.961 563 D HN 0.346 nan 8.370 nan 0.000 0.460 564 T N 1.349 115.890 114.554 -0.021 0.000 2.746 564 T HA -0.136 4.211 4.350 -0.006 0.000 0.267 564 T C 1.924 176.631 174.700 0.013 0.000 1.039 564 T CA 0.523 62.624 62.100 0.003 0.000 1.142 564 T CB -0.343 68.525 68.868 0.001 0.000 0.866 564 T HN 0.035 nan 8.240 nan 0.000 0.444 565 L N 1.615 122.811 121.223 -0.045 0.000 2.012 565 L HA -0.102 4.234 4.340 -0.006 0.000 0.210 565 L C 2.247 179.169 176.870 0.088 0.000 1.073 565 L CA 1.850 56.670 54.840 -0.032 0.000 0.748 565 L CB -0.729 41.264 42.059 -0.109 0.000 0.891 565 L HN 0.271 nan 8.230 nan 0.000 0.431 566 E N -0.721 119.542 120.200 0.106 0.000 2.106 566 E HA -0.211 4.135 4.350 -0.006 0.000 0.192 566 E C 1.805 178.476 176.600 0.117 0.000 0.984 566 E CA 1.199 57.669 56.400 0.116 0.000 0.806 566 E CB -0.174 29.590 29.700 0.108 0.000 0.750 566 E HN 0.550 nan 8.360 nan 0.000 0.458 567 D N 0.642 121.107 120.400 0.109 0.000 2.104 567 D HA -0.135 4.502 4.640 -0.006 0.000 0.194 567 D C 1.647 178.070 176.300 0.203 0.000 0.994 567 D CA 0.875 54.953 54.000 0.129 0.000 0.830 567 D CB -0.323 40.534 40.800 0.095 0.000 0.959 567 D HN 0.072 nan 8.370 nan 0.000 0.452 568 N N 0.438 119.276 118.700 0.229 0.000 2.188 568 N HA -0.117 4.619 4.740 -0.006 0.000 0.184 568 N C 1.748 177.567 175.510 0.515 0.000 1.018 568 N CA 0.380 53.661 53.050 0.385 0.000 0.858 568 N CB -0.184 38.585 38.487 0.471 0.000 0.989 568 N HN 0.125 nan 8.380 nan 0.000 0.426 569 R N 1.393 122.114 120.500 0.367 0.000 2.083 569 R HA -0.113 4.223 4.340 -0.006 0.000 0.237 569 R C 1.487 177.956 176.300 0.282 0.000 1.137 569 R CA 1.336 57.627 56.100 0.319 0.000 0.951 569 R CB -0.182 30.221 30.300 0.172 0.000 0.851 569 R HN 0.093 nan 8.270 nan 0.000 0.434 570 E N -0.554 119.779 120.200 0.221 0.000 2.106 570 E HA -0.163 4.184 4.350 -0.006 0.000 0.192 570 E C 1.534 178.240 176.600 0.176 0.000 0.984 570 E CA 1.155 57.651 56.400 0.159 0.000 0.806 570 E CB -0.497 29.274 29.700 0.119 0.000 0.750 570 E HN 0.405 nan 8.360 nan 0.000 0.458 571 W N -0.470 120.867 121.300 0.062 0.000 2.355 571 W HA -0.246 4.410 4.660 -0.006 0.000 0.309 571 W C 1.628 178.117 176.519 -0.050 0.000 1.206 571 W CA 1.731 59.063 57.345 -0.021 0.000 1.284 571 W CB -0.515 28.898 29.460 -0.078 0.000 1.145 571 W HN 0.118 nan 8.180 nan 0.000 0.502 572 Y N 0.598 121.074 120.300 0.293 0.000 2.181 572 Y HA -0.302 4.245 4.550 -0.006 0.000 0.288 572 Y C 2.731 178.590 175.900 -0.067 0.000 1.146 572 Y CA 2.355 60.507 58.100 0.087 0.000 1.164 572 Y CB -1.283 37.317 38.460 0.234 0.000 0.982 572 Y HN 0.059 nan 8.280 nan 0.000 0.515 573 Q N 0.507 120.402 119.800 0.158 0.000 2.077 573 Q HA -0.219 4.118 4.340 -0.006 0.000 0.206 573 Q C 2.329 178.303 176.000 -0.043 0.000 0.989 573 Q CA 2.643 58.483 55.803 0.061 0.000 0.853 573 Q CB -0.503 28.274 28.738 0.065 0.000 0.907 573 Q HN 0.447 nan 8.270 nan 0.000 0.418 574 S N -2.144 113.483 115.700 -0.123 0.000 2.474 574 S HA -0.073 4.393 4.470 -0.006 0.000 0.235 574 S C 1.548 175.984 174.600 -0.274 0.000 0.997 574 S CA 1.246 59.333 58.200 -0.189 0.000 0.949 574 S CB -0.287 62.782 63.200 -0.218 0.000 0.766 574 S HN 0.393 nan 8.310 nan 0.000 0.517 575 T N 1.623 115.954 114.554 -0.372 0.000 3.069 575 T HA 0.404 4.750 4.350 -0.006 0.000 0.252 575 T C 0.425 175.017 174.700 -0.179 0.000 1.053 575 T CA -0.329 61.536 62.100 -0.392 0.000 0.964 575 T CB -0.285 68.151 68.868 -0.720 0.000 1.005 575 T HN 0.390 nan 8.240 nan 0.000 0.532 576 I N 4.631 125.144 120.570 -0.096 0.000 2.664 576 I HA 0.095 4.261 4.170 -0.006 0.000 0.284 576 I C -1.311 174.785 176.117 -0.034 0.000 1.154 576 I CA -1.404 59.880 61.300 -0.027 0.000 1.402 576 I CB 0.327 38.330 38.000 0.005 0.000 1.395 576 I HN 0.116 nan 8.210 nan 0.000 0.545 577 P HA 0.000 nan 4.420 nan 0.000 0.216 577 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 577 P CB 0.000 31.693 31.700 -0.011 0.000 0.726