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 3g58_1_D DATA FIRST_RESID 245 DATA SEQUENCE IPRFGVKTEQ EDVLAKELED VNKWGLHVFR IAELSGNRPL TVIMHTIFQE DATA SEQUENCE RDLLKTFKIP VDTLITYLMT LEDHYHADVA YHNNIHAADV VQSTHVLLST DATA SEQUENCE PALEAVFTDL EILAAIFASA IHDVDHPGVS NQFLINTNSE LALMYNDSSV DATA SEQUENCE LENHHLAVGF KLLQEENCDI FQNLTKKQRQ SLRKMVIDIV LATDMSKHMN DATA SEQUENCE LLADLKTMVE TKKVTSSGVL LLDNYSDRIQ VLQNMVHCAD LSNPTKPLQL DATA SEQUENCE YRQWTDRIME EFFRQGDRER ERGMEISPMC DKHNASVEKS QVGFIDYIVH DATA SEQUENCE PLWETWADLV HPDAQDILDT LEDNREWYQS TIPQXXXXXX XXXXXXXXGQ DATA SEQUENCE TEKFQFELT 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 245 I HA 0.000 nan 4.170 nan 0.000 0.288 245 I C 0.000 176.061 176.117 -0.093 0.000 1.063 245 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 245 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 246 P HA -0.243 nan 4.420 nan 0.000 0.299 246 P C 1.127 178.351 177.300 -0.126 0.000 1.969 246 P CA 1.362 64.408 63.100 -0.090 0.000 1.765 246 P CB 0.180 31.834 31.700 -0.077 0.000 0.239 247 R N -1.312 119.064 120.500 -0.207 0.000 2.066 247 R HA 0.033 4.418 4.340 0.076 0.000 0.224 247 R C 1.459 177.528 176.300 -0.385 0.000 1.122 247 R CA 1.269 57.133 56.100 -0.394 0.000 0.974 247 R CB -0.221 29.653 30.300 -0.711 0.000 0.871 247 R HN 0.304 nan 8.270 nan 0.000 0.435 248 F N -0.392 119.572 119.950 0.024 0.000 2.708 248 F HA 0.398 4.970 4.527 0.075 0.000 0.300 248 F C 1.123 176.851 175.800 -0.121 0.000 1.118 248 F CA 0.170 58.209 58.000 0.064 0.000 1.307 248 F CB 1.149 40.176 39.000 0.045 0.000 0.986 248 F HN 0.332 nan 8.300 nan 0.000 0.522 249 G N 0.108 108.734 108.800 -0.290 0.000 2.179 249 G HA2 -0.227 3.779 3.960 0.076 0.000 0.260 249 G HA3 -0.227 3.779 3.960 0.076 0.000 0.260 249 G C -0.166 174.624 174.900 -0.184 0.000 0.977 249 G CA 0.221 45.022 45.100 -0.498 0.000 0.641 249 G HN 0.252 nan 8.290 nan 0.000 0.533 250 V N 0.108 119.983 119.914 -0.064 0.000 2.851 250 V HA 0.512 4.678 4.120 0.076 0.000 0.307 250 V C -0.126 175.973 176.094 0.008 0.000 1.129 250 V CA -1.256 61.030 62.300 -0.023 0.000 0.932 250 V CB 1.997 33.818 31.823 -0.003 0.000 1.024 250 V HN 0.316 nan 8.190 nan 0.000 0.426 251 K N 2.072 122.469 120.400 -0.006 0.000 2.401 251 K HA 0.533 4.899 4.320 0.076 0.000 0.278 251 K C -0.088 176.525 176.600 0.022 0.000 1.018 251 K CA 0.381 56.670 56.287 0.004 0.000 0.981 251 K CB 0.899 33.395 32.500 -0.007 0.000 0.933 251 K HN 0.754 nan 8.250 nan 0.000 0.477 252 T N 0.475 115.050 114.554 0.035 0.000 3.295 252 T HA 0.112 4.507 4.350 0.076 0.000 0.331 252 T C 0.347 175.071 174.700 0.039 0.000 1.142 252 T CA -0.770 61.355 62.100 0.042 0.000 1.078 252 T CB 0.694 69.605 68.868 0.071 0.000 1.150 252 T HN 0.741 nan 8.240 nan 0.000 0.465 253 E N 3.165 123.381 120.200 0.025 0.000 2.358 253 E HA -0.024 4.372 4.350 0.076 0.000 0.195 253 E C 1.055 177.671 176.600 0.027 0.000 1.010 253 E CA 0.461 56.873 56.400 0.021 0.000 0.856 253 E CB 0.196 29.903 29.700 0.012 0.000 0.795 253 E HN 0.625 nan 8.360 nan 0.000 0.504 254 Q N 0.883 120.704 119.800 0.034 0.000 2.404 254 Q HA 0.071 4.456 4.340 0.076 0.000 0.368 254 Q C 0.764 176.801 176.000 0.062 0.000 0.939 254 Q CA -0.217 55.607 55.803 0.036 0.000 1.099 254 Q CB 0.490 29.241 28.738 0.021 0.000 1.284 254 Q HN 0.344 nan 8.270 nan 0.000 0.421 255 E N -0.004 120.250 120.200 0.090 0.000 2.204 255 E HA -0.209 4.186 4.350 0.076 0.000 0.194 255 E C 0.471 177.187 176.600 0.194 0.000 0.989 255 E CA 1.325 57.828 56.400 0.171 0.000 0.824 255 E CB 0.424 30.216 29.700 0.154 0.000 0.756 255 E HN 0.496 nan 8.360 nan 0.000 0.477 256 D N -0.047 120.423 120.400 0.116 0.000 2.097 256 D HA -0.148 4.538 4.640 0.076 0.000 0.195 256 D C 2.002 178.349 176.300 0.078 0.000 0.989 256 D CA 1.238 55.298 54.000 0.100 0.000 0.827 256 D CB -0.202 40.635 40.800 0.061 0.000 0.966 256 D HN 0.106 nan 8.370 nan 0.000 0.456 257 V N 0.998 120.942 119.914 0.050 0.000 2.358 257 V HA -0.185 3.981 4.120 0.076 0.000 0.246 257 V C 2.416 178.506 176.094 -0.007 0.000 1.047 257 V CA 0.927 63.240 62.300 0.022 0.000 1.035 257 V CB -0.447 31.384 31.823 0.014 0.000 0.658 257 V HN 0.140 nan 8.190 nan 0.000 0.452 258 L N 1.234 122.448 121.223 -0.016 0.000 2.042 258 L HA -0.108 4.277 4.340 0.076 0.000 0.210 258 L C 2.480 179.175 176.870 -0.292 0.000 1.076 258 L CA 2.373 57.135 54.840 -0.132 0.000 0.749 258 L CB -1.132 40.864 42.059 -0.105 0.000 0.893 258 L HN 0.230 nan 8.230 nan 0.000 0.432 259 A N -0.480 122.265 122.820 -0.125 0.000 1.908 259 A HA -0.238 4.128 4.320 0.076 0.000 0.218 259 A C 2.266 179.822 177.584 -0.047 0.000 1.181 259 A CA 2.023 54.034 52.037 -0.043 0.000 0.627 259 A CB -0.519 18.711 19.000 0.384 0.000 0.818 259 A HN 0.551 nan 8.150 nan 0.000 0.445 260 K N -0.498 119.895 120.400 -0.013 0.000 2.097 260 K HA -0.114 4.252 4.320 0.076 0.000 0.205 260 K C 1.777 178.354 176.600 -0.038 0.000 1.050 260 K CA 1.221 57.505 56.287 -0.004 0.000 0.938 260 K CB -0.200 32.309 32.500 0.016 0.000 0.718 260 K HN 0.460 nan 8.250 nan 0.000 0.442 261 E N 1.228 121.389 120.200 -0.066 0.000 2.106 261 E HA -0.105 4.290 4.350 0.076 0.000 0.192 261 E C 2.085 178.607 176.600 -0.129 0.000 0.984 261 E CA 0.828 57.183 56.400 -0.076 0.000 0.806 261 E CB -0.184 29.482 29.700 -0.056 0.000 0.750 261 E HN 0.304 nan 8.360 nan 0.000 0.458 262 L N 0.942 122.048 121.223 -0.194 0.000 2.551 262 L HA -0.084 4.301 4.340 0.076 0.000 0.228 262 L C 1.979 178.794 176.870 -0.091 0.000 1.153 262 L CA 0.467 55.187 54.840 -0.200 0.000 0.851 262 L CB -0.243 41.578 42.059 -0.397 0.000 0.959 262 L HN 0.064 nan 8.230 nan 0.000 0.451 263 E N 0.013 120.179 120.200 -0.057 0.000 2.265 263 E HA -0.196 4.199 4.350 0.076 0.000 0.196 263 E C 0.721 177.310 176.600 -0.019 0.000 0.996 263 E CA 0.864 57.257 56.400 -0.012 0.000 0.832 263 E CB 0.057 29.756 29.700 -0.001 0.000 0.756 263 E HN 0.425 nan 8.360 nan 0.000 0.491 264 D N -0.021 120.345 120.400 -0.057 0.000 2.325 264 D HA -0.025 4.660 4.640 0.076 0.000 0.225 264 D C 1.415 177.697 176.300 -0.030 0.000 1.096 264 D CA 0.048 54.009 54.000 -0.064 0.000 0.844 264 D CB 0.527 41.235 40.800 -0.154 0.000 0.925 264 D HN -0.015 nan 8.370 nan 0.000 0.513 265 V N 1.083 120.996 119.914 -0.002 0.000 2.568 265 V HA -0.213 3.953 4.120 0.076 0.000 0.253 265 V C 1.063 177.254 176.094 0.161 0.000 1.072 265 V CA 1.524 63.849 62.300 0.041 0.000 1.084 265 V CB -0.154 31.681 31.823 0.020 0.000 0.676 265 V HN 0.154 nan 8.190 nan 0.000 0.469 266 N N 0.248 119.038 118.700 0.151 0.000 2.383 266 N HA 0.107 4.892 4.740 0.076 0.000 0.192 266 N C 0.115 175.682 175.510 0.095 0.000 1.141 266 N CA 0.321 53.456 53.050 0.142 0.000 0.851 266 N CB 0.120 38.668 38.487 0.102 0.000 0.976 266 N HN 0.558 nan 8.380 nan 0.000 0.465 267 K N -0.223 120.230 120.400 0.088 0.000 2.221 267 K HA 0.176 4.541 4.320 0.076 0.000 0.258 267 K C -0.538 176.150 176.600 0.146 0.000 0.944 267 K CA -0.707 55.639 56.287 0.099 0.000 0.823 267 K CB 1.869 34.390 32.500 0.035 0.000 1.113 267 K HN 0.082 nan 8.250 nan 0.000 0.431 268 W N 2.225 123.507 121.300 -0.030 0.000 2.397 268 W HA 0.033 4.739 4.660 0.077 0.000 0.327 268 W C 0.591 177.088 176.519 -0.036 0.000 1.421 268 W CA 1.641 58.965 57.345 -0.035 0.000 1.288 268 W CB 0.608 30.040 29.460 -0.047 0.000 1.312 268 W HN 1.008 nan 8.180 nan 0.000 0.559 269 G N 4.141 112.830 108.800 -0.185 0.000 2.148 269 G HA2 -0.296 3.710 3.960 0.076 0.000 0.203 269 G HA3 -0.296 3.710 3.960 0.076 0.000 0.203 269 G C -0.305 174.529 174.900 -0.109 0.000 0.993 269 G CA -0.227 44.816 45.100 -0.095 0.000 0.661 269 G HN 0.599 nan 8.290 nan 0.000 0.518 270 L N 1.503 122.632 121.223 -0.157 0.000 2.605 270 L HA 0.257 4.642 4.340 0.076 0.000 0.296 270 L C 0.925 177.726 176.870 -0.114 0.000 1.255 270 L CA 0.516 55.237 54.840 -0.197 0.000 0.879 270 L CB -0.012 41.961 42.059 -0.145 0.000 1.124 270 L HN 0.368 nan 8.230 nan 0.000 0.507 271 H N 4.384 123.411 119.070 -0.071 0.000 2.998 271 H HA 0.063 4.664 4.556 0.075 0.000 0.241 271 H C 1.114 176.373 175.328 -0.115 0.000 1.852 271 H CA -0.062 55.947 56.048 -0.065 0.000 1.419 271 H CB 0.476 30.213 29.762 -0.042 0.000 1.793 271 H HN 0.638 nan 8.280 nan 0.000 0.553 272 V N 2.078 121.928 119.914 -0.107 0.000 2.515 272 V HA -0.251 3.914 4.120 0.076 0.000 0.250 272 V C 1.397 177.299 176.094 -0.321 0.000 1.058 272 V CA 1.669 63.816 62.300 -0.256 0.000 1.064 272 V CB -0.424 31.200 31.823 -0.332 0.000 0.675 272 V HN 0.532 nan 8.190 nan 0.000 0.461 273 F N -0.026 119.860 119.950 -0.108 0.000 2.146 273 F HA -0.025 4.547 4.527 0.074 0.000 0.298 273 F C 2.634 178.369 175.800 -0.108 0.000 1.096 273 F CA 1.487 59.394 58.000 -0.154 0.000 1.275 273 F CB -0.831 38.026 39.000 -0.238 0.000 1.008 273 F HN 0.040 nan 8.300 nan 0.000 0.480 274 R N 0.900 121.449 120.500 0.082 0.000 2.083 274 R HA -0.154 4.231 4.340 0.076 0.000 0.237 274 R C 2.303 178.600 176.300 -0.005 0.000 1.137 274 R CA 1.464 57.579 56.100 0.025 0.000 0.951 274 R CB -1.174 29.143 30.300 0.029 0.000 0.851 274 R HN 0.318 nan 8.270 nan 0.000 0.434 275 I N 0.410 120.963 120.570 -0.028 0.000 2.208 275 I HA -0.308 3.907 4.170 0.076 0.000 0.245 275 I C 2.405 178.486 176.117 -0.061 0.000 1.097 275 I CA 1.452 62.712 61.300 -0.066 0.000 1.363 275 I CB -0.363 37.577 38.000 -0.100 0.000 1.051 275 I HN 0.144 nan 8.210 nan 0.000 0.413 276 A N 0.413 123.198 122.820 -0.058 0.000 1.883 276 A HA -0.259 4.106 4.320 0.076 0.000 0.217 276 A C 2.192 179.763 177.584 -0.022 0.000 1.186 276 A CA 1.955 53.966 52.037 -0.044 0.000 0.624 276 A CB -0.628 18.353 19.000 -0.032 0.000 0.822 276 A HN 0.461 nan 8.150 nan 0.000 0.444 277 E N -0.190 120.004 120.200 -0.010 0.000 2.031 277 E HA -0.140 4.256 4.350 0.076 0.000 0.193 277 E C 1.922 178.513 176.600 -0.015 0.000 0.994 277 E CA 1.306 57.699 56.400 -0.011 0.000 0.800 277 E CB -0.318 29.375 29.700 -0.011 0.000 0.752 277 E HN 0.616 nan 8.360 nan 0.000 0.447 278 L N 0.976 122.187 121.223 -0.019 0.000 2.201 278 L HA -0.109 4.276 4.340 0.076 0.000 0.212 278 L C 2.286 179.148 176.870 -0.013 0.000 1.105 278 L CA 1.026 55.855 54.840 -0.017 0.000 0.775 278 L CB -0.301 41.742 42.059 -0.026 0.000 0.913 278 L HN 0.157 nan 8.230 nan 0.000 0.440 279 S N -0.734 114.953 115.700 -0.022 0.000 2.605 279 S HA 0.195 4.710 4.470 0.076 0.000 0.217 279 S C 1.356 175.949 174.600 -0.011 0.000 0.958 279 S CA 0.176 58.367 58.200 -0.015 0.000 0.919 279 S CB 0.154 63.336 63.200 -0.030 0.000 0.780 279 S HN 0.471 nan 8.310 nan 0.000 0.507 280 G N 2.229 111.022 108.800 -0.011 0.000 2.314 280 G HA2 -0.338 3.668 3.960 0.076 0.000 0.292 280 G HA3 -0.338 3.668 3.960 0.076 0.000 0.292 280 G C 0.180 175.071 174.900 -0.015 0.000 1.059 280 G CA 0.099 45.192 45.100 -0.011 0.000 0.982 280 G HN 1.000 nan 8.290 nan 0.000 0.505 281 N N -1.292 117.397 118.700 -0.018 0.000 2.740 281 N HA -0.193 4.593 4.740 0.076 0.000 0.248 281 N C 0.828 176.321 175.510 -0.028 0.000 1.062 281 N CA 1.566 54.604 53.050 -0.020 0.000 0.704 281 N CB -0.498 37.983 38.487 -0.012 0.000 0.968 281 N HN 0.749 nan 8.380 nan 0.000 0.547 282 R N -0.352 120.128 120.500 -0.034 0.000 2.748 282 R HA 0.203 4.589 4.340 0.076 0.000 0.395 282 R C -1.655 174.612 176.300 -0.054 0.000 1.128 282 R CA -0.801 55.275 56.100 -0.041 0.000 1.042 282 R CB 0.739 31.021 30.300 -0.030 0.000 1.392 282 R HN 0.351 nan 8.270 nan 0.000 0.582 283 P HA -0.182 nan 4.420 nan 0.000 0.215 283 P C 1.430 178.671 177.300 -0.098 0.000 1.153 283 P CA 0.775 63.820 63.100 -0.092 0.000 0.853 283 P CB 0.335 31.965 31.700 -0.116 0.000 0.788 284 L N -0.116 121.037 121.223 -0.117 0.000 2.046 284 L HA -0.087 4.298 4.340 0.076 0.000 0.208 284 L C 2.311 179.140 176.870 -0.067 0.000 1.077 284 L CA 2.258 57.025 54.840 -0.121 0.000 0.747 284 L CB -1.744 40.211 42.059 -0.174 0.000 0.896 284 L HN -0.071 nan 8.230 nan 0.000 0.432 285 T N -0.711 113.810 114.554 -0.055 0.000 2.708 285 T HA -0.160 4.236 4.350 0.076 0.000 0.266 285 T C 1.932 176.639 174.700 0.011 0.000 1.037 285 T CA 2.045 64.126 62.100 -0.032 0.000 1.146 285 T CB -0.536 68.306 68.868 -0.043 0.000 0.865 285 T HN 0.396 nan 8.240 nan 0.000 0.435 286 V N 0.166 120.084 119.914 0.007 0.000 2.358 286 V HA -0.027 4.139 4.120 0.076 0.000 0.246 286 V C 2.271 178.402 176.094 0.062 0.000 1.047 286 V CA 1.263 63.596 62.300 0.056 0.000 1.035 286 V CB -1.054 30.777 31.823 0.015 0.000 0.658 286 V HN 0.452 nan 8.190 nan 0.000 0.452 287 I N -0.509 120.057 120.570 -0.006 0.000 2.179 287 I HA -0.183 4.033 4.170 0.076 0.000 0.242 287 I C 2.937 179.065 176.117 0.018 0.000 1.088 287 I CA 1.978 63.264 61.300 -0.022 0.000 1.357 287 I CB -0.347 37.614 38.000 -0.066 0.000 1.051 287 I HN 0.257 nan 8.210 nan 0.000 0.409 288 M N -0.293 119.329 119.600 0.037 0.000 2.086 288 M HA -0.264 4.262 4.480 0.076 0.000 0.261 288 M C 2.479 178.855 176.300 0.128 0.000 1.067 288 M CA 1.947 57.302 55.300 0.092 0.000 1.116 288 M CB -1.481 31.124 32.600 0.009 0.000 1.348 288 M HN 0.317 nan 8.290 nan 0.000 0.407 289 H N 0.306 119.374 119.070 -0.003 0.000 2.319 289 H HA -0.113 4.489 4.556 0.076 0.000 0.299 289 H C 1.814 177.214 175.328 0.118 0.000 1.092 289 H CA 2.686 58.753 56.048 0.031 0.000 1.302 289 H CB -0.177 29.603 29.762 0.030 0.000 1.373 289 H HN 0.268 nan 8.280 nan 0.000 0.497 290 T N 0.498 115.109 114.554 0.094 0.000 2.684 290 T HA -0.144 4.252 4.350 0.076 0.000 0.267 290 T C 2.208 176.897 174.700 -0.019 0.000 1.036 290 T CA 1.737 63.861 62.100 0.039 0.000 1.148 290 T CB -0.307 68.596 68.868 0.059 0.000 0.863 290 T HN 0.292 nan 8.240 nan 0.000 0.436 291 I N -0.113 120.441 120.570 -0.027 0.000 2.252 291 I HA -0.108 4.108 4.170 0.076 0.000 0.245 291 I C 1.997 178.123 176.117 0.016 0.000 1.102 291 I CA 1.185 62.402 61.300 -0.139 0.000 1.385 291 I CB -0.325 37.526 38.000 -0.250 0.000 1.064 291 I HN 0.134 nan 8.210 nan 0.000 0.414 292 F N 0.931 120.831 119.950 -0.083 0.000 2.134 292 F HA -0.238 4.336 4.527 0.077 0.000 0.299 292 F C 2.711 178.477 175.800 -0.057 0.000 1.097 292 F CA 1.368 59.349 58.000 -0.032 0.000 1.264 292 F CB -0.549 38.447 39.000 -0.006 0.000 1.001 292 F HN 0.095 nan 8.300 nan 0.000 0.479 293 Q N -0.065 119.756 119.800 0.034 0.000 2.046 293 Q HA -0.207 4.179 4.340 0.076 0.000 0.200 293 Q C 2.206 178.210 176.000 0.006 0.000 0.975 293 Q CA 1.428 57.214 55.803 -0.028 0.000 0.836 293 Q CB -0.687 27.977 28.738 -0.123 0.000 0.896 293 Q HN 0.347 nan 8.270 nan 0.000 0.428 294 E N 1.006 121.211 120.200 0.009 0.000 2.070 294 E HA -0.166 4.230 4.350 0.076 0.000 0.197 294 E C 1.651 178.279 176.600 0.046 0.000 1.004 294 E CA 1.374 57.795 56.400 0.035 0.000 0.805 294 E CB 0.036 29.759 29.700 0.039 0.000 0.744 294 E HN 0.187 nan 8.360 nan 0.000 0.451 295 R N -0.256 120.261 120.500 0.029 0.000 2.310 295 R HA 0.029 4.414 4.340 0.076 0.000 0.202 295 R C 0.084 176.388 176.300 0.006 0.000 0.933 295 R CA 0.660 56.776 56.100 0.026 0.000 1.054 295 R CB 0.225 30.528 30.300 0.005 0.000 0.985 295 R HN 0.095 nan 8.270 nan 0.000 0.489 296 D N -0.058 120.349 120.400 0.012 0.000 2.907 296 D HA -0.168 4.518 4.640 0.076 0.000 0.226 296 D C 0.400 176.712 176.300 0.019 0.000 1.141 296 D CA 0.427 54.435 54.000 0.014 0.000 0.779 296 D CB -1.122 39.679 40.800 0.001 0.000 1.095 296 D HN 0.238 nan 8.370 nan 0.000 0.430 297 L N -0.623 120.621 121.223 0.034 0.000 2.240 297 L HA -0.041 4.345 4.340 0.076 0.000 0.211 297 L C 2.308 179.321 176.870 0.239 0.000 1.106 297 L CA 0.352 55.253 54.840 0.100 0.000 0.793 297 L CB -0.175 41.784 42.059 -0.167 0.000 0.927 297 L HN 0.171 nan 8.230 nan 0.000 0.446 298 L N -0.275 121.084 121.223 0.226 0.000 2.017 298 L HA -0.214 4.171 4.340 0.076 0.000 0.208 298 L C 2.557 179.507 176.870 0.132 0.000 1.073 298 L CA 1.740 56.708 54.840 0.214 0.000 0.745 298 L CB -0.662 41.499 42.059 0.169 0.000 0.894 298 L HN 0.102 nan 8.230 nan 0.000 0.432 299 K N -0.851 119.591 120.400 0.069 0.000 2.025 299 K HA -0.096 4.270 4.320 0.076 0.000 0.207 299 K C 2.108 178.687 176.600 -0.035 0.000 1.049 299 K CA 1.790 58.089 56.287 0.020 0.000 0.933 299 K CB -0.553 31.948 32.500 0.001 0.000 0.714 299 K HN 0.306 nan 8.250 nan 0.000 0.438 300 T N 0.833 115.323 114.554 -0.106 0.000 2.720 300 T HA -0.128 4.267 4.350 0.076 0.000 0.268 300 T C 1.143 175.553 174.700 -0.484 0.000 1.037 300 T CA 1.389 63.277 62.100 -0.353 0.000 1.144 300 T CB -0.149 68.400 68.868 -0.533 0.000 0.864 300 T HN 0.093 nan 8.240 nan 0.000 0.444 301 F N 0.693 120.674 119.950 0.052 0.000 2.654 301 F HA 0.411 4.984 4.527 0.078 0.000 0.303 301 F C 0.667 176.511 175.800 0.073 0.000 1.099 301 F CA -0.822 57.220 58.000 0.069 0.000 1.270 301 F CB -0.149 38.912 39.000 0.102 0.000 1.024 301 F HN -0.106 nan 8.300 nan 0.000 0.548 302 K N 1.252 121.750 120.400 0.163 0.000 3.278 302 K HA -0.209 4.157 4.320 0.076 0.000 0.270 302 K C -0.471 176.209 176.600 0.133 0.000 0.955 302 K CA 0.377 56.735 56.287 0.118 0.000 0.723 302 K CB -1.792 30.761 32.500 0.089 0.000 1.382 302 K HN 0.341 nan 8.250 nan 0.000 0.461 303 I N 1.439 122.104 120.570 0.158 0.000 2.304 303 I HA 0.176 4.391 4.170 0.076 0.000 0.291 303 I C -1.890 174.282 176.117 0.091 0.000 1.018 303 I CA -2.458 58.919 61.300 0.127 0.000 1.260 303 I CB 0.833 38.937 38.000 0.173 0.000 1.390 303 I HN -0.094 nan 8.210 nan 0.000 0.475 304 P HA -0.032 nan 4.420 nan 0.000 0.268 304 P C 0.814 178.147 177.300 0.054 0.000 1.205 304 P CA -0.047 63.083 63.100 0.051 0.000 0.771 304 P CB 1.088 32.809 31.700 0.034 0.000 0.858 305 V N 3.219 123.172 119.914 0.065 0.000 2.343 305 V HA -0.225 3.940 4.120 0.076 0.000 0.247 305 V C 1.670 177.794 176.094 0.051 0.000 1.051 305 V CA 2.565 64.916 62.300 0.084 0.000 1.036 305 V CB -0.934 30.953 31.823 0.107 0.000 0.654 305 V HN 0.663 nan 8.190 nan 0.000 0.451 306 D N -1.238 119.180 120.400 0.031 0.000 2.144 306 D HA -0.195 4.490 4.640 0.076 0.000 0.199 306 D C 1.956 178.265 176.300 0.015 0.000 0.984 306 D CA 1.970 55.978 54.000 0.014 0.000 0.834 306 D CB -0.901 39.906 40.800 0.012 0.000 0.955 306 D HN 0.490 nan 8.370 nan 0.000 0.465 307 T N 1.141 115.705 114.554 0.017 0.000 2.737 307 T HA -0.108 4.288 4.350 0.076 0.000 0.265 307 T C 1.945 176.652 174.700 0.011 0.000 1.038 307 T CA 0.888 62.995 62.100 0.012 0.000 1.144 307 T CB -0.419 68.448 68.868 -0.003 0.000 0.866 307 T HN 0.049 nan 8.240 nan 0.000 0.434 308 L N 1.179 122.398 121.223 -0.006 0.000 1.989 308 L HA -0.029 4.357 4.340 0.076 0.000 0.211 308 L C 2.180 179.048 176.870 -0.003 0.000 1.071 308 L CA 1.632 56.448 54.840 -0.039 0.000 0.749 308 L CB -0.691 41.330 42.059 -0.063 0.000 0.890 308 L HN 0.284 nan 8.230 nan 0.000 0.431 309 I N -1.429 119.140 120.570 -0.000 0.000 2.252 309 I HA -0.276 3.940 4.170 0.076 0.000 0.245 309 I C 2.178 178.285 176.117 -0.016 0.000 1.102 309 I CA 1.551 62.834 61.300 -0.029 0.000 1.385 309 I CB -0.674 37.284 38.000 -0.070 0.000 1.064 309 I HN 0.276 nan 8.210 nan 0.000 0.414 310 T N -0.062 114.496 114.554 0.008 0.000 2.746 310 T HA -0.237 4.158 4.350 0.076 0.000 0.267 310 T C 1.787 176.499 174.700 0.021 0.000 1.039 310 T CA 1.419 63.527 62.100 0.013 0.000 1.142 310 T CB -0.436 68.448 68.868 0.027 0.000 0.866 310 T HN 0.334 nan 8.240 nan 0.000 0.444 311 Y N 1.781 122.053 120.300 -0.047 0.000 2.128 311 Y HA -0.103 4.495 4.550 0.080 0.000 0.284 311 Y C 2.004 177.887 175.900 -0.029 0.000 1.154 311 Y CA 1.175 59.248 58.100 -0.044 0.000 1.149 311 Y CB -0.528 37.881 38.460 -0.086 0.000 0.976 311 Y HN 0.118 nan 8.280 nan 0.000 0.505 312 L N -0.693 120.491 121.223 -0.064 0.000 2.017 312 L HA -0.289 4.096 4.340 0.076 0.000 0.208 312 L C 2.591 179.378 176.870 -0.139 0.000 1.073 312 L CA 1.788 56.560 54.840 -0.113 0.000 0.745 312 L CB -0.564 41.467 42.059 -0.047 0.000 0.894 312 L HN 0.312 nan 8.230 nan 0.000 0.432 313 M N -0.970 118.574 119.600 -0.093 0.000 2.149 313 M HA -0.196 4.329 4.480 0.076 0.000 0.261 313 M C 2.270 178.533 176.300 -0.061 0.000 1.064 313 M CA 1.942 57.203 55.300 -0.064 0.000 1.102 313 M CB -0.562 32.012 32.600 -0.044 0.000 1.369 313 M HN 0.265 nan 8.290 nan 0.000 0.408 314 T N 0.965 115.458 114.554 -0.103 0.000 2.701 314 T HA -0.133 4.262 4.350 0.076 0.000 0.263 314 T C 1.660 176.343 174.700 -0.027 0.000 1.040 314 T CA 1.213 63.283 62.100 -0.051 0.000 1.147 314 T CB -0.371 68.438 68.868 -0.099 0.000 0.865 314 T HN 0.240 nan 8.240 nan 0.000 0.426 315 L N 1.520 122.555 121.223 -0.314 0.000 1.990 315 L HA -0.114 4.272 4.340 0.076 0.000 0.213 315 L C 2.445 179.363 176.870 0.079 0.000 1.072 315 L CA 2.082 56.778 54.840 -0.240 0.000 0.755 315 L CB -0.737 41.062 42.059 -0.433 0.000 0.889 315 L HN 0.302 nan 8.230 nan 0.000 0.432 316 E N -0.939 119.291 120.200 0.051 0.000 2.118 316 E HA -0.258 4.138 4.350 0.076 0.000 0.195 316 E C 1.670 178.363 176.600 0.155 0.000 0.992 316 E CA 1.474 57.948 56.400 0.123 0.000 0.804 316 E CB -0.078 29.622 29.700 -0.000 0.000 0.741 316 E HN 0.559 nan 8.360 nan 0.000 0.458 317 D N -0.588 119.858 120.400 0.077 0.000 2.263 317 D HA -0.126 4.559 4.640 0.076 0.000 0.208 317 D C 0.971 177.220 176.300 -0.085 0.000 0.971 317 D CA 0.995 54.988 54.000 -0.011 0.000 0.867 317 D CB -0.159 40.595 40.800 -0.077 0.000 0.929 317 D HN 0.397 nan 8.370 nan 0.000 0.492 318 H N -1.751 117.340 119.070 0.034 0.000 2.539 318 H HA 0.137 4.718 4.556 0.041 0.000 0.269 318 H C -0.292 175.051 175.328 0.026 0.000 0.980 318 H CA -0.100 55.956 56.048 0.012 0.000 1.152 318 H CB -0.067 29.659 29.762 -0.060 0.000 1.407 318 H HN 0.096 nan 8.280 nan 0.000 0.564 319 Y N 0.713 121.109 120.300 0.160 0.000 2.309 319 Y HA 0.104 4.709 4.550 0.091 0.000 0.327 319 Y C 0.671 176.719 175.900 0.247 0.000 1.172 319 Y CA -0.315 57.892 58.100 0.179 0.000 1.280 319 Y CB 0.509 39.008 38.460 0.065 0.000 1.234 319 Y HN 0.250 nan 8.280 nan 0.000 0.512 320 H N 2.142 121.322 119.070 0.183 0.000 2.742 320 H HA 0.223 4.828 4.556 0.080 0.000 0.302 320 H C 0.506 175.899 175.328 0.108 0.000 1.069 320 H CA -0.066 56.052 56.048 0.117 0.000 1.446 320 H CB 1.386 31.219 29.762 0.119 0.000 1.462 320 H HN 0.978 nan 8.280 nan 0.000 0.499 321 A N 3.537 126.450 122.820 0.154 0.000 1.972 321 A HA -0.192 4.174 4.320 0.076 0.000 0.219 321 A C 1.819 179.460 177.584 0.096 0.000 1.169 321 A CA 1.568 53.663 52.037 0.097 0.000 0.635 321 A CB -0.154 18.872 19.000 0.044 0.000 0.810 321 A HN 0.854 nan 8.150 nan 0.000 0.446 322 D N -0.618 119.848 120.400 0.111 0.000 2.349 322 D HA 0.058 4.744 4.640 0.076 0.000 0.224 322 D C 0.007 176.380 176.300 0.121 0.000 1.029 322 D CA 0.165 54.224 54.000 0.098 0.000 0.879 322 D CB -0.224 40.627 40.800 0.086 0.000 0.906 322 D HN 0.157 nan 8.370 nan 0.000 0.528 323 V N 1.296 121.302 119.914 0.154 0.000 2.370 323 V HA 0.404 4.569 4.120 0.076 0.000 0.279 323 V C 1.337 177.492 176.094 0.101 0.000 1.029 323 V CA -0.306 62.077 62.300 0.139 0.000 0.870 323 V CB 1.272 33.196 31.823 0.167 0.000 0.984 323 V HN 0.182 nan 8.190 nan 0.000 0.451 324 A N 3.948 126.814 122.820 0.077 0.000 1.968 324 A HA -0.107 4.259 4.320 0.076 0.000 0.217 324 A C 1.708 179.344 177.584 0.087 0.000 1.169 324 A CA 1.539 53.611 52.037 0.059 0.000 0.638 324 A CB -0.227 18.789 19.000 0.027 0.000 0.812 324 A HN 0.901 nan 8.150 nan 0.000 0.446 325 Y N -0.850 119.392 120.300 -0.096 0.000 2.447 325 Y HA 0.213 4.807 4.550 0.074 0.000 0.286 325 Y C 0.709 176.452 175.900 -0.262 0.000 1.153 325 Y CA 0.463 58.448 58.100 -0.192 0.000 1.241 325 Y CB 0.143 38.316 38.460 -0.478 0.000 1.284 325 Y HN 0.355 nan 8.280 nan 0.000 0.520 326 H N 2.138 121.151 119.070 -0.094 0.000 3.195 326 H HA 0.185 4.786 4.556 0.076 0.000 0.241 326 H C -0.758 174.574 175.328 0.008 0.000 1.823 326 H CA -0.058 55.860 56.048 -0.218 0.000 1.466 326 H CB -0.912 28.490 29.762 -0.600 0.000 1.819 326 H HN 0.393 nan 8.280 nan 0.000 0.575 327 N N -0.668 118.093 118.700 0.103 0.000 3.167 327 N HA 0.037 4.822 4.740 0.076 0.000 0.323 327 N C 0.911 176.337 175.510 -0.139 0.000 1.478 327 N CA -0.981 52.165 53.050 0.161 0.000 0.753 327 N CB 0.310 38.863 38.487 0.110 0.000 1.721 327 N HN 0.129 nan 8.380 nan 0.000 0.618 328 N N 0.175 118.747 118.700 -0.214 0.000 2.289 328 N HA -0.125 4.661 4.740 0.076 0.000 0.184 328 N C 1.219 176.527 175.510 -0.337 0.000 1.016 328 N CA 1.281 54.033 53.050 -0.497 0.000 0.872 328 N CB -0.507 37.844 38.487 -0.227 0.000 0.973 328 N HN 0.673 nan 8.380 nan 0.000 0.433 329 I N 0.477 120.959 120.570 -0.148 0.000 2.202 329 I HA -0.221 3.994 4.170 0.076 0.000 0.242 329 I C 2.635 178.729 176.117 -0.038 0.000 1.091 329 I CA 1.423 62.676 61.300 -0.078 0.000 1.368 329 I CB -0.625 37.378 38.000 0.005 0.000 1.058 329 I HN 0.165 nan 8.210 nan 0.000 0.410 330 H N 1.644 120.616 119.070 -0.163 0.000 2.352 330 H HA -0.149 4.451 4.556 0.073 0.000 0.299 330 H C 2.148 177.275 175.328 -0.335 0.000 1.097 330 H CA 1.797 57.587 56.048 -0.430 0.000 1.311 330 H CB -0.037 29.310 29.762 -0.691 0.000 1.377 330 H HN 0.291 nan 8.280 nan 0.000 0.504 331 A N 0.980 123.498 122.820 -0.503 0.000 1.877 331 A HA -0.076 4.290 4.320 0.076 0.000 0.216 331 A C 2.685 180.057 177.584 -0.353 0.000 1.186 331 A CA 1.928 53.673 52.037 -0.488 0.000 0.620 331 A CB -1.486 17.006 19.000 -0.846 0.000 0.822 331 A HN 0.643 nan 8.150 nan 0.000 0.443 332 A N -0.131 122.498 122.820 -0.319 0.000 1.940 332 A HA -0.229 4.137 4.320 0.076 0.000 0.219 332 A C 1.844 179.299 177.584 -0.215 0.000 1.176 332 A CA 2.315 54.220 52.037 -0.221 0.000 0.631 332 A CB -0.734 18.152 19.000 -0.190 0.000 0.814 332 A HN 0.574 nan 8.150 nan 0.000 0.446 333 D N -0.589 119.653 120.400 -0.263 0.000 2.117 333 D HA -0.111 4.574 4.640 0.076 0.000 0.197 333 D C 1.771 177.877 176.300 -0.323 0.000 0.987 333 D CA 1.556 55.389 54.000 -0.278 0.000 0.829 333 D CB -0.099 40.524 40.800 -0.296 0.000 0.961 333 D HN 0.150 nan 8.370 nan 0.000 0.460 334 V N -0.170 119.505 119.914 -0.398 0.000 2.358 334 V HA -0.181 3.984 4.120 0.076 0.000 0.246 334 V C 2.629 178.600 176.094 -0.205 0.000 1.047 334 V CA 1.134 63.228 62.300 -0.342 0.000 1.035 334 V CB -0.320 31.235 31.823 -0.447 0.000 0.658 334 V HN 0.141 nan 8.190 nan 0.000 0.452 335 V N -0.097 119.722 119.914 -0.158 0.000 2.233 335 V HA -0.332 3.833 4.120 0.076 0.000 0.247 335 V C 2.538 178.623 176.094 -0.015 0.000 1.050 335 V CA 2.469 64.732 62.300 -0.062 0.000 1.010 335 V CB -0.707 31.092 31.823 -0.040 0.000 0.637 335 V HN 0.561 nan 8.190 nan 0.000 0.444 336 Q N -0.167 119.603 119.800 -0.050 0.000 2.124 336 Q HA -0.170 4.215 4.340 0.076 0.000 0.202 336 Q C 2.365 178.391 176.000 0.044 0.000 0.977 336 Q CA 2.118 57.928 55.803 0.012 0.000 0.850 336 Q CB -0.127 28.579 28.738 -0.054 0.000 0.901 336 Q HN 0.691 nan 8.270 nan 0.000 0.429 337 S N 0.016 115.669 115.700 -0.079 0.000 2.368 337 S HA -0.097 4.419 4.470 0.076 0.000 0.224 337 S C 1.993 176.693 174.600 0.167 0.000 1.029 337 S CA 1.583 59.757 58.200 -0.043 0.000 0.988 337 S CB -0.437 62.614 63.200 -0.247 0.000 0.838 337 S HN 0.447 nan 8.310 nan 0.000 0.462 338 T N 0.972 115.562 114.554 0.060 0.000 2.720 338 T HA -0.183 4.212 4.350 0.076 0.000 0.268 338 T C 1.732 176.501 174.700 0.115 0.000 1.037 338 T CA 1.881 64.010 62.100 0.049 0.000 1.144 338 T CB -0.519 68.340 68.868 -0.014 0.000 0.864 338 T HN 0.598 nan 8.240 nan 0.000 0.444 339 H N 0.878 119.976 119.070 0.047 0.000 2.353 339 H HA -0.058 4.543 4.556 0.076 0.000 0.298 339 H C 1.956 177.349 175.328 0.109 0.000 1.103 339 H CA 1.621 57.707 56.048 0.064 0.000 1.293 339 H CB -0.585 29.207 29.762 0.050 0.000 1.372 339 H HN 0.167 nan 8.280 nan 0.000 0.501 340 V N 0.507 120.440 119.914 0.031 0.000 2.323 340 V HA -0.209 3.956 4.120 0.076 0.000 0.244 340 V C 2.764 178.909 176.094 0.085 0.000 1.041 340 V CA 1.703 64.028 62.300 0.043 0.000 1.025 340 V CB -0.661 31.367 31.823 0.343 0.000 0.656 340 V HN 0.393 nan 8.190 nan 0.000 0.451 341 L N -0.617 120.713 121.223 0.178 0.000 2.043 341 L HA -0.232 4.154 4.340 0.076 0.000 0.212 341 L C 2.430 179.405 176.870 0.176 0.000 1.075 341 L CA 1.577 56.520 54.840 0.172 0.000 0.752 341 L CB -0.598 41.519 42.059 0.097 0.000 0.891 341 L HN 0.300 nan 8.230 nan 0.000 0.432 342 L N -0.903 120.386 121.223 0.108 0.000 2.191 342 L HA -0.176 4.210 4.340 0.076 0.000 0.212 342 L C 2.184 179.114 176.870 0.100 0.000 1.103 342 L CA 0.912 55.824 54.840 0.119 0.000 0.769 342 L CB -0.247 41.857 42.059 0.075 0.000 0.908 342 L HN 0.181 nan 8.230 nan 0.000 0.438 343 S N -1.774 113.934 115.700 0.014 0.000 2.631 343 S HA -0.014 4.502 4.470 0.076 0.000 0.217 343 S C 0.852 175.463 174.600 0.018 0.000 0.958 343 S CA 0.003 58.196 58.200 -0.011 0.000 0.920 343 S CB -0.191 62.941 63.200 -0.112 0.000 0.776 343 S HN 0.313 nan 8.310 nan 0.000 0.517 344 T N 3.284 117.873 114.554 0.058 0.000 2.916 344 T HA 0.117 4.513 4.350 0.076 0.000 0.303 344 T C -1.684 173.027 174.700 0.018 0.000 1.025 344 T CA -1.567 60.560 62.100 0.045 0.000 1.142 344 T CB 0.728 69.656 68.868 0.099 0.000 0.947 344 T HN -0.010 nan 8.240 nan 0.000 0.544 345 P HA -0.101 nan 4.420 nan 0.000 0.216 345 P C 1.174 178.453 177.300 -0.034 0.000 1.150 345 P CA 1.209 64.295 63.100 -0.023 0.000 0.843 345 P CB 0.009 31.687 31.700 -0.036 0.000 0.787 346 A N -1.295 121.496 122.820 -0.049 0.000 2.125 346 A HA -0.091 4.275 4.320 0.076 0.000 0.219 346 A C 1.842 179.381 177.584 -0.074 0.000 1.156 346 A CA 1.184 53.176 52.037 -0.075 0.000 0.671 346 A CB -1.272 17.660 19.000 -0.114 0.000 0.794 346 A HN 0.194 nan 8.150 nan 0.000 0.459 347 L N -0.564 120.640 121.223 -0.031 0.000 2.769 347 L HA 0.177 4.562 4.340 0.076 0.000 0.240 347 L C 0.682 177.542 176.870 -0.016 0.000 1.163 347 L CA -0.308 54.519 54.840 -0.022 0.000 0.962 347 L CB 0.081 42.208 42.059 0.113 0.000 1.258 347 L HN 0.397 nan 8.230 nan 0.000 0.513 348 E N 1.407 121.597 120.200 -0.017 0.000 2.465 348 E HA 0.075 4.470 4.350 0.076 0.000 0.260 348 E C 1.123 177.705 176.600 -0.029 0.000 0.980 348 E CA 0.701 57.097 56.400 -0.006 0.000 0.927 348 E CB 0.591 30.285 29.700 -0.010 0.000 0.934 348 E HN 0.303 nan 8.360 nan 0.000 0.459 349 A N 2.926 125.741 122.820 -0.008 0.000 2.910 349 A HA -0.240 4.126 4.320 0.076 0.000 0.267 349 A C 1.162 178.701 177.584 -0.076 0.000 1.310 349 A CA 1.176 53.200 52.037 -0.021 0.000 0.934 349 A CB -2.032 16.953 19.000 -0.025 0.000 1.057 349 A HN 0.474 nan 8.150 nan 0.000 0.742 350 V N -1.952 117.870 119.914 -0.155 0.000 2.407 350 V HA 0.060 4.226 4.120 0.076 0.000 0.245 350 V C 1.145 176.974 176.094 -0.442 0.000 1.041 350 V CA 1.825 63.905 62.300 -0.366 0.000 1.040 350 V CB -0.402 31.072 31.823 -0.582 0.000 0.671 350 V HN 0.528 nan 8.190 nan 0.000 0.455 351 F N 0.666 120.628 119.950 0.021 0.000 2.422 351 F HA 0.473 5.046 4.527 0.078 0.000 0.333 351 F C 0.974 176.798 175.800 0.039 0.000 1.095 351 F CA -1.097 56.922 58.000 0.032 0.000 1.038 351 F CB 0.958 39.982 39.000 0.040 0.000 1.156 351 F HN -0.041 nan 8.300 nan 0.000 0.483 352 T N -1.826 112.879 114.554 0.252 0.000 2.766 352 T HA 0.087 4.482 4.350 0.076 0.000 0.295 352 T C 0.866 175.680 174.700 0.189 0.000 1.024 352 T CA -0.674 61.530 62.100 0.173 0.000 1.018 352 T CB 0.717 69.676 68.868 0.151 0.000 1.002 352 T HN 0.506 nan 8.240 nan 0.000 0.532 353 D N 0.033 120.535 120.400 0.171 0.000 2.149 353 D HA -0.086 4.600 4.640 0.076 0.000 0.198 353 D C 1.882 178.399 176.300 0.361 0.000 0.990 353 D CA 0.821 54.959 54.000 0.230 0.000 0.839 353 D CB -0.260 40.624 40.800 0.140 0.000 0.948 353 D HN 0.425 nan 8.370 nan 0.000 0.460 354 L N 1.154 122.599 121.223 0.371 0.000 2.093 354 L HA -0.115 4.271 4.340 0.076 0.000 0.208 354 L C 1.973 178.875 176.870 0.052 0.000 1.085 354 L CA 1.622 56.576 54.840 0.189 0.000 0.755 354 L CB -0.246 41.912 42.059 0.166 0.000 0.904 354 L HN -0.077 nan 8.230 nan 0.000 0.435 355 E N -0.539 119.723 120.200 0.104 0.000 2.072 355 E HA -0.206 4.189 4.350 0.076 0.000 0.191 355 E C 2.248 178.829 176.600 -0.031 0.000 0.985 355 E CA 1.532 57.963 56.400 0.051 0.000 0.801 355 E CB -0.155 29.635 29.700 0.149 0.000 0.750 355 E HN 0.523 nan 8.360 nan 0.000 0.452 356 I N 0.647 121.233 120.570 0.026 0.000 2.179 356 I HA -0.263 3.952 4.170 0.076 0.000 0.242 356 I C 2.396 178.504 176.117 -0.016 0.000 1.088 356 I CA 0.571 61.872 61.300 0.002 0.000 1.357 356 I CB -0.157 37.885 38.000 0.070 0.000 1.051 356 I HN 0.155 nan 8.210 nan 0.000 0.409 357 L N 1.208 122.417 121.223 -0.024 0.000 2.013 357 L HA -0.223 4.163 4.340 0.076 0.000 0.212 357 L C 2.560 179.434 176.870 0.006 0.000 1.073 357 L CA 2.254 57.044 54.840 -0.084 0.000 0.753 357 L CB -0.827 41.068 42.059 -0.272 0.000 0.890 357 L HN 0.221 nan 8.230 nan 0.000 0.432 358 A N -0.584 122.219 122.820 -0.029 0.000 1.883 358 A HA -0.148 4.217 4.320 0.076 0.000 0.217 358 A C 2.451 180.083 177.584 0.080 0.000 1.186 358 A CA 2.098 54.154 52.037 0.031 0.000 0.624 358 A CB -1.243 17.756 19.000 -0.002 0.000 0.822 358 A HN 0.605 nan 8.150 nan 0.000 0.444 359 A N -0.352 122.469 122.820 0.002 0.000 1.898 359 A HA -0.026 4.340 4.320 0.076 0.000 0.216 359 A C 2.141 179.743 177.584 0.031 0.000 1.181 359 A CA 1.492 53.513 52.037 -0.027 0.000 0.620 359 A CB -0.535 18.393 19.000 -0.120 0.000 0.819 359 A HN 0.499 nan 8.150 nan 0.000 0.442 360 I N -2.150 118.465 120.570 0.076 0.000 2.233 360 I HA -0.167 4.049 4.170 0.076 0.000 0.243 360 I C 2.332 178.581 176.117 0.219 0.000 1.093 360 I CA 1.335 62.712 61.300 0.129 0.000 1.380 360 I CB -0.337 37.738 38.000 0.125 0.000 1.067 360 I HN 0.412 nan 8.210 nan 0.000 0.413 361 F N 1.941 121.977 119.950 0.144 0.000 2.095 361 F HA -0.252 4.321 4.527 0.077 0.000 0.298 361 F C 2.492 178.353 175.800 0.101 0.000 1.104 361 F CA 1.420 59.527 58.000 0.177 0.000 1.232 361 F CB -0.420 38.715 39.000 0.225 0.000 0.987 361 F HN 0.012 nan 8.300 nan 0.000 0.475 362 A N -0.376 122.519 122.820 0.126 0.000 1.892 362 A HA -0.231 4.135 4.320 0.076 0.000 0.218 362 A C 2.381 179.952 177.584 -0.021 0.000 1.188 362 A CA 2.342 54.384 52.037 0.009 0.000 0.631 362 A CB -1.398 17.639 19.000 0.060 0.000 0.822 362 A HN 0.451 nan 8.150 nan 0.000 0.447 363 S N -0.155 115.535 115.700 -0.018 0.000 2.370 363 S HA -0.093 4.423 4.470 0.076 0.000 0.226 363 S C 2.288 176.926 174.600 0.065 0.000 1.033 363 S CA 1.324 59.493 58.200 -0.052 0.000 1.011 363 S CB -0.539 62.612 63.200 -0.081 0.000 0.852 363 S HN 0.841 nan 8.310 nan 0.000 0.457 364 A N 1.646 124.467 122.820 0.001 0.000 1.933 364 A HA -0.031 4.334 4.320 0.076 0.000 0.218 364 A C 2.084 179.670 177.584 0.003 0.000 1.175 364 A CA 1.511 53.538 52.037 -0.015 0.000 0.628 364 A CB -0.697 18.298 19.000 -0.009 0.000 0.814 364 A HN 0.699 nan 8.150 nan 0.000 0.444 365 I N -3.267 117.218 120.570 -0.141 0.000 3.883 365 I HA 0.064 4.279 4.170 0.076 0.000 0.326 365 I C 1.899 177.959 176.117 -0.094 0.000 1.283 365 I CA 0.700 61.900 61.300 -0.167 0.000 1.161 365 I CB -0.475 37.247 38.000 -0.462 0.000 1.012 365 I HN 0.469 nan 8.210 nan 0.000 0.421 366 H N 0.265 119.287 119.070 -0.080 0.000 2.521 366 H HA -0.048 4.557 4.556 0.082 0.000 0.286 366 H C 0.166 175.357 175.328 -0.229 0.000 1.034 366 H CA 1.182 57.192 56.048 -0.064 0.000 1.278 366 H CB -0.219 29.536 29.762 -0.011 0.000 1.386 366 H HN 0.390 nan 8.280 nan 0.000 0.567 367 D N 1.142 120.999 120.400 -0.904 0.000 2.535 367 D HA 0.115 4.800 4.640 0.076 0.000 0.229 367 D C -0.014 175.742 176.300 -0.907 0.000 1.238 367 D CA -0.266 53.083 54.000 -1.084 0.000 0.824 367 D CB 0.896 41.456 40.800 -0.401 0.000 1.045 367 D HN 0.113 nan 8.370 nan 0.000 0.500 368 V N 1.409 120.825 119.914 -0.829 0.000 2.673 368 V HA -0.018 4.147 4.120 0.076 0.000 0.303 368 V C 0.656 176.525 176.094 -0.376 0.000 1.046 368 V CA 0.677 62.330 62.300 -1.078 0.000 1.126 368 V CB 0.829 32.241 31.823 -0.686 0.000 0.934 368 V HN 0.332 nan 8.190 nan 0.000 0.487 369 D N 3.011 123.214 120.400 -0.328 0.000 2.981 369 D HA -0.217 4.468 4.640 0.076 0.000 0.223 369 D C 0.123 176.387 176.300 -0.059 0.000 1.151 369 D CA 1.188 55.205 54.000 0.027 0.000 0.827 369 D CB -1.516 39.398 40.800 0.189 0.000 1.101 369 D HN 0.867 nan 8.370 nan 0.000 0.426 370 H N 0.072 119.006 119.070 -0.226 0.000 2.975 370 H HA 0.141 4.741 4.556 0.074 0.000 0.303 370 H C -1.477 173.587 175.328 -0.441 0.000 1.023 370 H CA -0.446 55.526 56.048 -0.126 0.000 1.473 370 H CB 1.261 30.984 29.762 -0.066 0.000 1.498 370 H HN 0.145 nan 8.280 nan 0.000 0.549 371 P HA 0.075 nan 4.420 nan 0.000 0.245 371 P C 0.625 178.009 177.300 0.139 0.000 1.206 371 P CA 1.171 64.253 63.100 -0.029 0.000 0.781 371 P CB 0.589 32.306 31.700 0.029 0.000 0.994 372 G N -0.286 108.741 108.800 0.378 0.000 2.132 372 G HA2 -0.142 3.864 3.960 0.076 0.000 0.234 372 G HA3 -0.142 3.864 3.960 0.076 0.000 0.234 372 G C 0.003 175.011 174.900 0.180 0.000 0.989 372 G CA 0.047 45.316 45.100 0.282 0.000 0.676 372 G HN 0.551 nan 8.290 nan 0.000 0.522 373 V N -2.112 117.878 119.914 0.128 0.000 3.040 373 V HA 0.960 5.126 4.120 0.076 0.000 0.312 373 V C 0.572 176.705 176.094 0.065 0.000 1.115 373 V CA -0.199 62.077 62.300 -0.040 0.000 0.998 373 V CB 1.540 33.126 31.823 -0.395 0.000 1.042 373 V HN 1.346 nan 8.190 nan 0.000 0.433 374 S N 1.357 117.100 115.700 0.072 0.000 2.624 374 S HA 0.282 4.797 4.470 0.076 0.000 0.263 374 S C 0.813 175.456 174.600 0.072 0.000 1.287 374 S CA -0.160 58.088 58.200 0.079 0.000 0.990 374 S CB 0.509 63.743 63.200 0.056 0.000 0.950 374 S HN 0.803 nan 8.310 nan 0.000 0.561 375 N N 0.951 119.665 118.700 0.023 0.000 2.061 375 N HA -0.188 4.597 4.740 0.076 0.000 0.193 375 N C 1.728 177.263 175.510 0.042 0.000 1.030 375 N CA 1.779 54.835 53.050 0.010 0.000 0.856 375 N CB -0.802 37.679 38.487 -0.010 0.000 1.023 375 N HN 0.769 nan 8.380 nan 0.000 0.424 376 Q N 0.013 119.841 119.800 0.047 0.000 2.124 376 Q HA -0.041 4.345 4.340 0.076 0.000 0.202 376 Q C 1.846 177.888 176.000 0.070 0.000 0.977 376 Q CA 1.110 56.937 55.803 0.040 0.000 0.850 376 Q CB -0.533 28.219 28.738 0.024 0.000 0.901 376 Q HN 0.412 nan 8.270 nan 0.000 0.429 377 F N -0.290 119.649 119.950 -0.017 0.000 2.134 377 F HA -0.145 4.423 4.527 0.069 0.000 0.299 377 F C 1.535 177.329 175.800 -0.010 0.000 1.097 377 F CA 1.260 59.256 58.000 -0.006 0.000 1.264 377 F CB -0.086 38.920 39.000 0.010 0.000 1.001 377 F HN 0.082 nan 8.300 nan 0.000 0.479 378 L N -0.235 121.101 121.223 0.188 0.000 2.046 378 L HA -0.237 4.148 4.340 0.076 0.000 0.208 378 L C 2.423 179.278 176.870 -0.026 0.000 1.077 378 L CA 1.375 56.259 54.840 0.073 0.000 0.747 378 L CB -0.682 41.413 42.059 0.060 0.000 0.896 378 L HN 0.200 nan 8.230 nan 0.000 0.432 379 I N -0.148 120.409 120.570 -0.022 0.000 2.202 379 I HA -0.256 3.960 4.170 0.076 0.000 0.242 379 I C 2.131 178.202 176.117 -0.077 0.000 1.091 379 I CA 1.084 62.361 61.300 -0.038 0.000 1.368 379 I CB -0.343 37.644 38.000 -0.022 0.000 1.058 379 I HN 0.302 nan 8.210 nan 0.000 0.410 380 N N 0.345 118.977 118.700 -0.112 0.000 2.309 380 N HA -0.123 4.662 4.740 0.076 0.000 0.182 380 N C 1.735 177.133 175.510 -0.187 0.000 1.018 380 N CA 1.817 54.781 53.050 -0.143 0.000 0.876 380 N CB -0.533 37.860 38.487 -0.155 0.000 0.972 380 N HN 0.446 nan 8.380 nan 0.000 0.434 381 T N -1.881 112.518 114.554 -0.259 0.000 3.148 381 T HA 0.057 4.452 4.350 0.076 0.000 0.253 381 T C 0.236 174.858 174.700 -0.130 0.000 1.134 381 T CA -0.268 61.688 62.100 -0.240 0.000 1.051 381 T CB -0.199 68.463 68.868 -0.342 0.000 0.959 381 T HN 0.017 nan 8.240 nan 0.000 0.525 382 N N 1.942 120.583 118.700 -0.099 0.000 2.727 382 N HA -0.161 4.625 4.740 0.076 0.000 0.249 382 N C 0.043 175.522 175.510 -0.053 0.000 1.048 382 N CA 1.018 54.029 53.050 -0.064 0.000 0.714 382 N CB -2.139 36.314 38.487 -0.055 0.000 0.959 382 N HN 0.928 nan 8.380 nan 0.000 0.544 383 S N -1.274 114.396 115.700 -0.050 0.000 2.563 383 S HA 0.031 4.547 4.470 0.076 0.000 0.284 383 S C 1.395 175.973 174.600 -0.037 0.000 1.331 383 S CA 0.043 58.223 58.200 -0.033 0.000 1.047 383 S CB 1.760 64.951 63.200 -0.016 0.000 0.859 383 S HN 0.419 nan 8.310 nan 0.000 0.514 384 E N 1.672 121.849 120.200 -0.038 0.000 2.130 384 E HA -0.182 4.213 4.350 0.076 0.000 0.196 384 E C 1.670 178.227 176.600 -0.071 0.000 0.998 384 E CA 1.289 57.658 56.400 -0.052 0.000 0.806 384 E CB -0.215 29.458 29.700 -0.046 0.000 0.738 384 E HN 0.804 nan 8.360 nan 0.000 0.459 385 L N 0.190 121.373 121.223 -0.067 0.000 2.017 385 L HA -0.190 4.196 4.340 0.076 0.000 0.208 385 L C 2.657 179.539 176.870 0.020 0.000 1.073 385 L CA 1.196 56.006 54.840 -0.050 0.000 0.745 385 L CB -0.489 41.514 42.059 -0.092 0.000 0.894 385 L HN 0.272 nan 8.230 nan 0.000 0.432 386 A N -0.430 122.393 122.820 0.006 0.000 1.933 386 A HA -0.230 4.136 4.320 0.076 0.000 0.218 386 A C 2.169 179.755 177.584 0.002 0.000 1.175 386 A CA 1.512 53.563 52.037 0.023 0.000 0.628 386 A CB -0.591 18.408 19.000 -0.002 0.000 0.814 386 A HN 0.345 nan 8.150 nan 0.000 0.444 387 L N -1.445 119.756 121.223 -0.036 0.000 2.027 387 L HA -0.129 4.256 4.340 0.076 0.000 0.206 387 L C 2.517 179.331 176.870 -0.093 0.000 1.074 387 L CA 2.402 57.209 54.840 -0.054 0.000 0.745 387 L CB -0.387 41.637 42.059 -0.058 0.000 0.898 387 L HN 0.452 nan 8.230 nan 0.000 0.433 388 M N -1.256 118.241 119.600 -0.171 0.000 2.108 388 M HA -0.250 4.276 4.480 0.076 0.000 0.261 388 M C 1.332 177.397 176.300 -0.392 0.000 1.066 388 M CA 1.908 57.000 55.300 -0.347 0.000 1.107 388 M CB -0.439 31.825 32.600 -0.560 0.000 1.356 388 M HN 0.301 nan 8.290 nan 0.000 0.406 389 Y N 0.171 120.460 120.300 -0.018 0.000 2.571 389 Y HA 0.276 4.865 4.550 0.066 0.000 0.275 389 Y C 0.361 176.253 175.900 -0.013 0.000 1.179 389 Y CA -0.651 57.442 58.100 -0.012 0.000 1.242 389 Y CB -0.169 38.282 38.460 -0.015 0.000 1.126 389 Y HN 0.278 nan 8.280 nan 0.000 0.524 390 N N 1.477 120.220 118.700 0.071 0.000 2.727 390 N HA -0.246 4.539 4.740 0.076 0.000 0.249 390 N C -0.695 174.844 175.510 0.049 0.000 1.048 390 N CA 1.522 54.599 53.050 0.043 0.000 0.714 390 N CB -1.160 37.351 38.487 0.040 0.000 0.959 390 N HN 0.559 nan 8.380 nan 0.000 0.544 391 D N -2.458 117.973 120.400 0.052 0.000 3.039 391 D HA -0.168 4.517 4.640 0.076 0.000 0.222 391 D C -0.677 175.642 176.300 0.031 0.000 1.179 391 D CA 1.549 55.569 54.000 0.033 0.000 0.880 391 D CB -1.471 39.335 40.800 0.010 0.000 1.115 391 D HN 0.495 nan 8.370 nan 0.000 0.416 392 S N -0.379 115.351 115.700 0.050 0.000 2.474 392 S HA 0.426 4.941 4.470 0.076 0.000 0.321 392 S C 0.372 174.973 174.600 0.002 0.000 1.080 392 S CA -0.544 57.674 58.200 0.029 0.000 1.106 392 S CB 2.065 65.288 63.200 0.039 0.000 0.984 392 S HN 0.149 nan 8.310 nan 0.000 0.464 393 S N 1.478 117.165 115.700 -0.021 0.000 3.378 393 S HA -0.135 4.380 4.470 0.076 0.000 0.365 393 S C 1.368 175.884 174.600 -0.139 0.000 0.951 393 S CA 0.338 58.502 58.200 -0.060 0.000 1.274 393 S CB -1.509 61.658 63.200 -0.054 0.000 0.915 393 S HN 0.634 nan 8.310 nan 0.000 0.513 394 V N 0.818 120.673 119.914 -0.100 0.000 2.233 394 V HA -0.240 3.925 4.120 0.076 0.000 0.247 394 V C 2.252 178.195 176.094 -0.252 0.000 1.050 394 V CA 2.424 64.661 62.300 -0.106 0.000 1.010 394 V CB -0.447 31.370 31.823 -0.011 0.000 0.637 394 V HN 0.698 nan 8.190 nan 0.000 0.444 395 L N -0.562 120.506 121.223 -0.259 0.000 2.056 395 L HA -0.179 4.207 4.340 0.076 0.000 0.207 395 L C 2.627 179.083 176.870 -0.690 0.000 1.078 395 L CA 1.476 56.030 54.840 -0.477 0.000 0.749 395 L CB -0.526 41.265 42.059 -0.448 0.000 0.901 395 L HN 0.357 nan 8.230 nan 0.000 0.433 396 E N -0.103 119.905 120.200 -0.320 0.000 2.072 396 E HA -0.163 4.232 4.350 0.076 0.000 0.191 396 E C 1.971 178.459 176.600 -0.187 0.000 0.985 396 E CA 0.788 57.119 56.400 -0.115 0.000 0.801 396 E CB -0.214 29.495 29.700 0.015 0.000 0.750 396 E HN 0.336 nan 8.360 nan 0.000 0.452 397 N N 0.092 118.585 118.700 -0.346 0.000 2.104 397 N HA -0.204 4.581 4.740 0.076 0.000 0.190 397 N C 1.816 177.065 175.510 -0.434 0.000 1.024 397 N CA 1.381 54.124 53.050 -0.511 0.000 0.853 397 N CB -0.298 37.507 38.487 -1.136 0.000 1.008 397 N HN 0.266 nan 8.380 nan 0.000 0.424 398 H N 0.812 119.545 119.070 -0.562 0.000 2.357 398 H HA -0.049 4.534 4.556 0.045 0.000 0.301 398 H C 1.843 177.089 175.328 -0.135 0.000 1.082 398 H CA 1.726 57.627 56.048 -0.244 0.000 1.342 398 H CB -0.171 29.459 29.762 -0.219 0.000 1.389 398 H HN 0.298 nan 8.280 nan 0.000 0.511 399 H N 0.025 118.996 119.070 -0.164 0.000 2.319 399 H HA -0.134 4.463 4.556 0.069 0.000 0.297 399 H C 2.656 177.880 175.328 -0.174 0.000 1.097 399 H CA 1.511 57.431 56.048 -0.213 0.000 1.285 399 H CB -0.664 29.020 29.762 -0.129 0.000 1.368 399 H HN 0.347 nan 8.280 nan 0.000 0.495 400 L N 0.115 121.362 121.223 0.040 0.000 1.994 400 L HA -0.180 4.205 4.340 0.076 0.000 0.208 400 L C 2.900 179.880 176.870 0.183 0.000 1.071 400 L CA 1.178 56.078 54.840 0.100 0.000 0.745 400 L CB -0.559 41.615 42.059 0.192 0.000 0.892 400 L HN 0.244 nan 8.230 nan 0.000 0.431 401 A N -0.559 122.344 122.820 0.137 0.000 1.883 401 A HA -0.184 4.182 4.320 0.076 0.000 0.217 401 A C 2.306 179.945 177.584 0.092 0.000 1.186 401 A CA 2.056 54.202 52.037 0.182 0.000 0.624 401 A CB -0.945 18.180 19.000 0.207 0.000 0.822 401 A HN 0.223 nan 8.150 nan 0.000 0.444 402 V N -0.114 119.738 119.914 -0.104 0.000 2.295 402 V HA -0.184 3.982 4.120 0.076 0.000 0.246 402 V C 2.837 178.892 176.094 -0.066 0.000 1.049 402 V CA 1.992 64.200 62.300 -0.153 0.000 1.024 402 V CB -1.522 30.105 31.823 -0.328 0.000 0.648 402 V HN 0.625 nan 8.190 nan 0.000 0.447 403 G N -0.651 108.102 108.800 -0.078 0.000 2.446 403 G HA2 -0.251 3.754 3.960 0.076 0.000 0.217 403 G HA3 -0.251 3.754 3.960 0.076 0.000 0.217 403 G C 1.447 176.417 174.900 0.116 0.000 1.168 403 G CA 0.989 46.041 45.100 -0.080 0.000 0.771 403 G HN 0.458 nan 8.290 nan 0.000 0.551 404 F N 0.921 121.018 119.950 0.246 0.000 2.163 404 F HA 0.133 4.703 4.527 0.073 0.000 0.297 404 F C 2.504 178.413 175.800 0.180 0.000 1.094 404 F CA 1.319 59.477 58.000 0.263 0.000 1.290 404 F CB -0.241 38.876 39.000 0.195 0.000 1.017 404 F HN 0.038 nan 8.300 nan 0.000 0.483 405 K N 1.062 121.633 120.400 0.286 0.000 2.097 405 K HA -0.111 4.255 4.320 0.076 0.000 0.206 405 K C 1.764 178.444 176.600 0.132 0.000 1.049 405 K CA 1.352 57.741 56.287 0.169 0.000 0.933 405 K CB -0.686 31.875 32.500 0.102 0.000 0.717 405 K HN 0.277 nan 8.250 nan 0.000 0.442 406 L N 0.431 121.725 121.223 0.119 0.000 2.362 406 L HA -0.087 4.299 4.340 0.076 0.000 0.219 406 L C 1.886 178.918 176.870 0.270 0.000 1.134 406 L CA 0.491 55.388 54.840 0.095 0.000 0.807 406 L CB -0.359 41.661 42.059 -0.064 0.000 0.927 406 L HN 0.152 nan 8.230 nan 0.000 0.447 407 L N -0.658 120.764 121.223 0.332 0.000 2.265 407 L HA -0.219 4.166 4.340 0.076 0.000 0.215 407 L C 2.227 179.176 176.870 0.131 0.000 1.117 407 L CA 1.081 56.039 54.840 0.197 0.000 0.782 407 L CB -0.425 41.705 42.059 0.120 0.000 0.914 407 L HN 0.392 nan 8.230 nan 0.000 0.441 408 Q N -0.510 119.365 119.800 0.126 0.000 2.425 408 Q HA 0.051 4.437 4.340 0.076 0.000 0.204 408 Q C 0.280 176.325 176.000 0.075 0.000 0.933 408 Q CA 0.035 55.891 55.803 0.088 0.000 0.939 408 Q CB 0.288 29.075 28.738 0.081 0.000 1.044 408 Q HN 0.539 nan 8.270 nan 0.000 0.513 409 E N 1.402 121.652 120.200 0.084 0.000 2.391 409 E HA 0.016 4.412 4.350 0.076 0.000 0.255 409 E C -0.299 176.339 176.600 0.064 0.000 1.187 409 E CA -0.324 56.117 56.400 0.068 0.000 0.941 409 E CB 0.519 30.258 29.700 0.064 0.000 1.010 409 E HN -0.037 nan 8.360 nan 0.000 0.458 410 E N 1.619 121.850 120.200 0.051 0.000 2.480 410 E HA -0.131 4.265 4.350 0.076 0.000 0.258 410 E C -0.363 176.263 176.600 0.043 0.000 0.984 410 E CA 0.274 56.699 56.400 0.042 0.000 0.930 410 E CB -0.117 29.603 29.700 0.033 0.000 0.936 410 E HN 0.493 nan 8.360 nan 0.000 0.466 411 N N 2.894 121.617 118.700 0.038 0.000 2.725 411 N HA -0.231 4.555 4.740 0.076 0.000 0.251 411 N C -0.793 174.745 175.510 0.047 0.000 1.031 411 N CA 1.046 54.117 53.050 0.033 0.000 0.720 411 N CB -1.400 37.103 38.487 0.026 0.000 0.930 411 N HN 0.476 nan 8.380 nan 0.000 0.543 412 C N -1.088 118.249 119.300 0.062 0.000 3.336 412 C HA 0.256 4.762 4.460 0.076 0.000 0.291 412 C C 0.604 175.601 174.990 0.011 0.000 1.363 412 C CA -0.535 58.555 59.018 0.119 0.000 1.737 412 C CB -0.411 27.457 27.740 0.213 0.000 2.274 412 C HN 0.548 nan 8.230 nan 0.000 0.663 413 D N 2.079 122.456 120.400 -0.040 0.000 2.517 413 D HA 0.136 4.821 4.640 0.076 0.000 0.220 413 D C 1.353 177.520 176.300 -0.221 0.000 1.158 413 D CA -0.206 53.720 54.000 -0.123 0.000 0.992 413 D CB -0.134 40.651 40.800 -0.025 0.000 1.058 413 D HN 0.599 nan 8.370 nan 0.000 0.516 414 I N -1.113 119.164 120.570 -0.490 0.000 2.700 414 I HA -0.087 4.128 4.170 0.076 0.000 0.261 414 I C 0.423 176.273 176.117 -0.446 0.000 1.219 414 I CA 0.786 61.773 61.300 -0.522 0.000 1.463 414 I CB -0.358 37.195 38.000 -0.746 0.000 1.092 414 I HN 0.018 nan 8.210 nan 0.000 0.452 415 F N 2.152 122.014 119.950 -0.147 0.000 2.641 415 F HA 0.184 4.756 4.527 0.075 0.000 0.302 415 F C 2.312 178.079 175.800 -0.053 0.000 1.098 415 F CA -0.542 57.381 58.000 -0.127 0.000 1.318 415 F CB -0.756 38.129 39.000 -0.192 0.000 1.035 415 F HN 0.236 nan 8.300 nan 0.000 0.551 416 Q N -0.124 119.727 119.800 0.085 0.000 2.181 416 Q HA -0.182 4.203 4.340 0.076 0.000 0.205 416 Q C 0.747 176.796 176.000 0.082 0.000 0.980 416 Q CA 1.702 57.547 55.803 0.070 0.000 0.862 416 Q CB -0.390 28.370 28.738 0.037 0.000 0.905 416 Q HN 0.230 nan 8.270 nan 0.000 0.429 417 N N 0.065 118.827 118.700 0.103 0.000 2.270 417 N HA 0.164 4.949 4.740 0.076 0.000 0.198 417 N C -0.667 174.922 175.510 0.132 0.000 1.117 417 N CA -0.014 53.099 53.050 0.105 0.000 0.845 417 N CB 0.374 38.922 38.487 0.102 0.000 0.980 417 N HN 0.131 nan 8.380 nan 0.000 0.486 418 L N 1.224 122.534 121.223 0.145 0.000 2.417 418 L HA 0.118 4.504 4.340 0.076 0.000 0.268 418 L C 1.434 178.349 176.870 0.075 0.000 1.158 418 L CA -0.021 54.897 54.840 0.131 0.000 0.819 418 L CB 0.451 42.550 42.059 0.068 0.000 1.112 418 L HN 0.101 nan 8.230 nan 0.000 0.458 419 T N -0.927 113.666 114.554 0.066 0.000 2.802 419 T HA 0.112 4.507 4.350 0.076 0.000 0.305 419 T C 1.171 175.878 174.700 0.012 0.000 1.053 419 T CA -0.450 61.672 62.100 0.036 0.000 1.058 419 T CB 0.676 69.565 68.868 0.034 0.000 0.988 419 T HN 0.533 nan 8.240 nan 0.000 0.539 420 K N 1.055 121.457 120.400 0.003 0.000 2.074 420 K HA -0.149 4.217 4.320 0.076 0.000 0.209 420 K C 2.117 178.701 176.600 -0.027 0.000 1.048 420 K CA 1.809 58.087 56.287 -0.014 0.000 0.926 420 K CB -0.572 31.920 32.500 -0.013 0.000 0.713 420 K HN 0.608 nan 8.250 nan 0.000 0.444 421 K N 0.577 120.967 120.400 -0.016 0.000 2.097 421 K HA -0.063 4.302 4.320 0.076 0.000 0.206 421 K C 2.177 178.761 176.600 -0.026 0.000 1.049 421 K CA 1.631 57.905 56.287 -0.021 0.000 0.933 421 K CB -0.085 32.410 32.500 -0.008 0.000 0.717 421 K HN 0.355 nan 8.250 nan 0.000 0.442 422 Q N -0.499 119.293 119.800 -0.012 0.000 2.079 422 Q HA -0.095 4.290 4.340 0.076 0.000 0.200 422 Q C 2.153 178.091 176.000 -0.105 0.000 0.974 422 Q CA 1.405 57.194 55.803 -0.023 0.000 0.840 422 Q CB -0.073 28.686 28.738 0.035 0.000 0.898 422 Q HN 0.212 nan 8.270 nan 0.000 0.430 423 R N 0.438 120.873 120.500 -0.110 0.000 2.083 423 R HA -0.159 4.227 4.340 0.076 0.000 0.237 423 R C 2.309 178.513 176.300 -0.160 0.000 1.137 423 R CA 1.425 57.422 56.100 -0.171 0.000 0.951 423 R CB -0.152 30.082 30.300 -0.110 0.000 0.851 423 R HN 0.359 nan 8.270 nan 0.000 0.434 424 Q N -0.314 119.420 119.800 -0.110 0.000 2.119 424 Q HA -0.124 4.262 4.340 0.076 0.000 0.201 424 Q C 2.237 178.177 176.000 -0.100 0.000 0.972 424 Q CA 1.503 57.243 55.803 -0.105 0.000 0.847 424 Q CB -0.041 28.647 28.738 -0.083 0.000 0.903 424 Q HN 0.211 nan 8.270 nan 0.000 0.433 425 S N 0.798 116.447 115.700 -0.085 0.000 2.355 425 S HA -0.139 4.377 4.470 0.076 0.000 0.222 425 S C 1.921 176.493 174.600 -0.047 0.000 1.031 425 S CA 0.894 59.059 58.200 -0.060 0.000 0.993 425 S CB -0.183 63.001 63.200 -0.027 0.000 0.859 425 S HN 0.365 nan 8.310 nan 0.000 0.453 426 L N 1.843 122.997 121.223 -0.115 0.000 2.017 426 L HA -0.016 4.370 4.340 0.076 0.000 0.208 426 L C 2.555 179.379 176.870 -0.076 0.000 1.073 426 L CA 2.096 56.837 54.840 -0.165 0.000 0.745 426 L CB -0.576 41.235 42.059 -0.413 0.000 0.894 426 L HN 0.294 nan 8.230 nan 0.000 0.432 427 R N -0.124 120.318 120.500 -0.097 0.000 2.083 427 R HA -0.253 4.132 4.340 0.076 0.000 0.237 427 R C 2.490 178.819 176.300 0.047 0.000 1.137 427 R CA 2.108 58.194 56.100 -0.024 0.000 0.951 427 R CB -0.300 29.865 30.300 -0.225 0.000 0.851 427 R HN 0.415 nan 8.270 nan 0.000 0.434 428 K N 0.088 120.491 120.400 0.005 0.000 2.057 428 K HA -0.145 4.220 4.320 0.076 0.000 0.207 428 K C 2.136 178.828 176.600 0.152 0.000 1.049 428 K CA 1.818 58.132 56.287 0.046 0.000 0.931 428 K CB -0.040 32.444 32.500 -0.028 0.000 0.714 428 K HN 0.204 nan 8.250 nan 0.000 0.440 429 M N 0.181 119.885 119.600 0.174 0.000 2.117 429 M HA -0.166 4.360 4.480 0.076 0.000 0.262 429 M C 2.146 178.539 176.300 0.155 0.000 1.065 429 M CA 1.304 56.721 55.300 0.195 0.000 1.114 429 M CB -0.115 32.576 32.600 0.151 0.000 1.361 429 M HN 0.007 nan 8.290 nan 0.000 0.408 430 V N 0.741 120.768 119.914 0.188 0.000 2.343 430 V HA -0.264 3.901 4.120 0.076 0.000 0.247 430 V C 2.196 178.431 176.094 0.235 0.000 1.051 430 V CA 1.750 64.193 62.300 0.237 0.000 1.036 430 V CB -0.540 31.515 31.823 0.386 0.000 0.654 430 V HN 0.418 nan 8.190 nan 0.000 0.451 431 I N 0.049 120.782 120.570 0.271 0.000 2.179 431 I HA -0.234 3.982 4.170 0.076 0.000 0.242 431 I C 2.294 178.497 176.117 0.143 0.000 1.088 431 I CA 1.630 63.061 61.300 0.219 0.000 1.357 431 I CB -0.507 37.597 38.000 0.174 0.000 1.051 431 I HN 0.305 nan 8.210 nan 0.000 0.409 432 D N 0.894 121.377 120.400 0.137 0.000 2.149 432 D HA -0.146 4.540 4.640 0.076 0.000 0.198 432 D C 2.222 178.564 176.300 0.071 0.000 0.990 432 D CA 1.390 55.455 54.000 0.108 0.000 0.839 432 D CB -0.148 40.738 40.800 0.144 0.000 0.948 432 D HN 0.350 nan 8.370 nan 0.000 0.460 433 I N 0.154 120.767 120.570 0.071 0.000 2.193 433 I HA -0.201 4.015 4.170 0.076 0.000 0.240 433 I C 2.395 178.545 176.117 0.055 0.000 1.084 433 I CA 0.571 61.895 61.300 0.040 0.000 1.365 433 I CB -0.168 37.847 38.000 0.026 0.000 1.064 433 I HN -0.121 nan 8.210 nan 0.000 0.410 434 V N 1.128 121.096 119.914 0.089 0.000 2.358 434 V HA -0.249 3.916 4.120 0.076 0.000 0.246 434 V C 2.389 178.546 176.094 0.105 0.000 1.047 434 V CA 1.546 63.916 62.300 0.115 0.000 1.035 434 V CB -0.596 31.306 31.823 0.132 0.000 0.658 434 V HN 0.371 nan 8.190 nan 0.000 0.452 435 L N 0.385 121.656 121.223 0.080 0.000 2.187 435 L HA -0.163 4.223 4.340 0.076 0.000 0.213 435 L C 2.552 179.443 176.870 0.036 0.000 1.100 435 L CA 1.407 56.278 54.840 0.051 0.000 0.765 435 L CB -0.692 41.391 42.059 0.041 0.000 0.904 435 L HN 0.386 nan 8.230 nan 0.000 0.437 436 A N -0.304 122.531 122.820 0.025 0.000 2.168 436 A HA -0.114 4.252 4.320 0.076 0.000 0.215 436 A C 2.296 179.854 177.584 -0.043 0.000 1.152 436 A CA 1.467 53.490 52.037 -0.023 0.000 0.716 436 A CB -0.644 18.333 19.000 -0.039 0.000 0.794 436 A HN 0.508 nan 8.150 nan 0.000 0.465 437 T N -2.412 112.173 114.554 0.051 0.000 3.088 437 T HA -0.027 4.368 4.350 0.076 0.000 0.259 437 T C 0.644 175.443 174.700 0.164 0.000 1.122 437 T CA 0.414 62.598 62.100 0.140 0.000 1.095 437 T CB -0.477 68.533 68.868 0.237 0.000 0.930 437 T HN 0.322 nan 8.240 nan 0.000 0.508 438 D N 1.647 122.111 120.400 0.107 0.000 2.502 438 D HA -0.052 4.633 4.640 0.076 0.000 0.249 438 D C 1.205 177.561 176.300 0.094 0.000 1.188 438 D CA -0.072 53.983 54.000 0.093 0.000 0.890 438 D CB 0.580 41.408 40.800 0.046 0.000 1.140 438 D HN 0.049 nan 8.370 nan 0.000 0.505 439 M N 2.822 122.504 119.600 0.137 0.000 2.267 439 M HA -0.180 4.345 4.480 0.076 0.000 0.263 439 M C 2.120 178.494 176.300 0.123 0.000 1.063 439 M CA 0.988 56.388 55.300 0.166 0.000 1.090 439 M CB -1.343 31.345 32.600 0.147 0.000 1.392 439 M HN 0.533 nan 8.290 nan 0.000 0.422 440 S N -0.064 115.680 115.700 0.073 0.000 2.469 440 S HA -0.097 4.418 4.470 0.076 0.000 0.238 440 S C 1.505 176.147 174.600 0.069 0.000 0.998 440 S CA 0.749 58.986 58.200 0.063 0.000 0.957 440 S CB -0.352 62.871 63.200 0.037 0.000 0.764 440 S HN 0.512 nan 8.310 nan 0.000 0.514 441 K N 0.058 120.488 120.400 0.049 0.000 2.387 441 K HA 0.117 4.482 4.320 0.076 0.000 0.198 441 K C 1.385 177.979 176.600 -0.009 0.000 1.022 441 K CA 0.350 56.642 56.287 0.010 0.000 1.128 441 K CB -0.138 32.345 32.500 -0.029 0.000 0.853 441 K HN 0.583 nan 8.250 nan 0.000 0.523 442 H N 1.588 120.638 119.070 -0.033 0.000 2.289 442 H HA -0.139 4.462 4.556 0.076 0.000 0.296 442 H C 2.049 177.407 175.328 0.049 0.000 1.091 442 H CA 2.005 58.061 56.048 0.014 0.000 1.274 442 H CB 0.131 30.008 29.762 0.192 0.000 1.364 442 H HN -0.050 nan 8.280 nan 0.000 0.490 443 M N 0.240 119.856 119.600 0.026 0.000 2.159 443 M HA -0.127 4.398 4.480 0.076 0.000 0.263 443 M C 1.650 177.908 176.300 -0.071 0.000 1.063 443 M CA 1.392 56.677 55.300 -0.025 0.000 1.110 443 M CB -0.259 32.400 32.600 0.099 0.000 1.374 443 M HN 0.317 nan 8.290 nan 0.000 0.411 444 N N -0.485 118.189 118.700 -0.044 0.000 2.216 444 N HA -0.070 4.716 4.740 0.076 0.000 0.183 444 N C 1.534 177.003 175.510 -0.068 0.000 1.017 444 N CA 0.851 53.878 53.050 -0.039 0.000 0.861 444 N CB -0.451 38.025 38.487 -0.017 0.000 0.986 444 N HN 0.209 nan 8.380 nan 0.000 0.428 445 L N 0.725 121.882 121.223 -0.111 0.000 2.017 445 L HA -0.057 4.329 4.340 0.076 0.000 0.208 445 L C 2.020 178.825 176.870 -0.109 0.000 1.073 445 L CA 1.115 55.884 54.840 -0.119 0.000 0.745 445 L CB -0.875 41.068 42.059 -0.193 0.000 0.894 445 L HN 0.129 nan 8.230 nan 0.000 0.432 446 L N -0.588 120.525 121.223 -0.184 0.000 2.056 446 L HA -0.075 4.310 4.340 0.076 0.000 0.207 446 L C 2.502 179.331 176.870 -0.070 0.000 1.078 446 L CA 2.042 56.793 54.840 -0.148 0.000 0.749 446 L CB -1.142 40.763 42.059 -0.257 0.000 0.901 446 L HN 0.229 nan 8.230 nan 0.000 0.433 447 A N -0.601 122.183 122.820 -0.061 0.000 1.908 447 A HA -0.251 4.115 4.320 0.076 0.000 0.218 447 A C 1.985 179.556 177.584 -0.021 0.000 1.181 447 A CA 2.044 54.065 52.037 -0.027 0.000 0.627 447 A CB -0.922 18.068 19.000 -0.016 0.000 0.818 447 A HN 0.545 nan 8.150 nan 0.000 0.445 448 D N -0.530 119.854 120.400 -0.026 0.000 2.097 448 D HA -0.126 4.559 4.640 0.076 0.000 0.195 448 D C 1.828 178.120 176.300 -0.014 0.000 0.989 448 D CA 1.255 55.244 54.000 -0.018 0.000 0.827 448 D CB -0.512 40.277 40.800 -0.019 0.000 0.966 448 D HN 0.332 nan 8.370 nan 0.000 0.456 449 L N 1.189 122.405 121.223 -0.012 0.000 2.042 449 L HA -0.165 4.221 4.340 0.076 0.000 0.210 449 L C 1.922 178.783 176.870 -0.014 0.000 1.076 449 L CA 1.776 56.616 54.840 0.000 0.000 0.749 449 L CB -0.255 41.821 42.059 0.029 0.000 0.893 449 L HN -0.107 nan 8.230 nan 0.000 0.432 450 K N -1.449 118.942 120.400 -0.014 0.000 2.057 450 K HA -0.146 4.219 4.320 0.076 0.000 0.207 450 K C 1.911 178.499 176.600 -0.020 0.000 1.049 450 K CA 1.883 58.161 56.287 -0.015 0.000 0.931 450 K CB -0.409 32.087 32.500 -0.007 0.000 0.714 450 K HN 0.385 nan 8.250 nan 0.000 0.440 451 T N 1.766 116.309 114.554 -0.017 0.000 2.746 451 T HA -0.180 4.215 4.350 0.076 0.000 0.267 451 T C 1.764 176.449 174.700 -0.024 0.000 1.039 451 T CA 1.542 63.632 62.100 -0.017 0.000 1.142 451 T CB -0.134 68.726 68.868 -0.012 0.000 0.866 451 T HN 0.287 nan 8.240 nan 0.000 0.444 452 M N 0.968 120.552 119.600 -0.027 0.000 2.080 452 M HA -0.114 4.411 4.480 0.076 0.000 0.260 452 M C 2.141 178.410 176.300 -0.051 0.000 1.068 452 M CA 1.593 56.871 55.300 -0.036 0.000 1.109 452 M CB -0.416 32.162 32.600 -0.037 0.000 1.342 452 M HN 0.047 nan 8.290 nan 0.000 0.405 453 V N 0.989 120.869 119.914 -0.056 0.000 2.332 453 V HA -0.291 3.874 4.120 0.076 0.000 0.248 453 V C 2.093 178.152 176.094 -0.057 0.000 1.055 453 V CA 2.380 64.638 62.300 -0.070 0.000 1.038 453 V CB -0.896 30.885 31.823 -0.069 0.000 0.651 453 V HN 0.573 nan 8.190 nan 0.000 0.450 454 E N 0.182 120.356 120.200 -0.043 0.000 2.110 454 E HA -0.172 4.223 4.350 0.076 0.000 0.193 454 E C 1.824 178.402 176.600 -0.036 0.000 0.988 454 E CA 1.740 58.119 56.400 -0.036 0.000 0.804 454 E CB -0.185 29.499 29.700 -0.026 0.000 0.745 454 E HN 0.773 nan 8.360 nan 0.000 0.458 455 T N -1.104 113.429 114.554 -0.036 0.000 3.223 455 T HA 0.146 4.542 4.350 0.076 0.000 0.259 455 T C 0.282 174.956 174.700 -0.042 0.000 1.015 455 T CA -0.523 61.556 62.100 -0.034 0.000 0.908 455 T CB 0.027 68.878 68.868 -0.027 0.000 1.054 455 T HN -0.096 nan 8.240 nan 0.000 0.567 456 K N 1.992 122.361 120.400 -0.052 0.000 2.484 456 K HA 0.111 4.476 4.320 0.076 0.000 0.280 456 K C -0.577 175.988 176.600 -0.058 0.000 1.013 456 K CA 0.210 56.458 56.287 -0.064 0.000 1.029 456 K CB 0.373 32.826 32.500 -0.078 0.000 0.902 456 K HN 0.292 nan 8.250 nan 0.000 0.481 457 K N 2.997 123.361 120.400 -0.061 0.000 2.316 457 K HA 0.328 4.693 4.320 0.076 0.000 0.251 457 K C -0.866 175.695 176.600 -0.065 0.000 0.934 457 K CA -1.012 55.242 56.287 -0.056 0.000 0.802 457 K CB 2.112 34.583 32.500 -0.049 0.000 1.171 457 K HN 0.487 nan 8.250 nan 0.000 0.426 458 V N -1.225 118.654 119.914 -0.058 0.000 2.815 458 V HA 0.576 4.742 4.120 0.076 0.000 0.314 458 V C 0.304 176.366 176.094 -0.054 0.000 1.064 458 V CA -0.740 61.523 62.300 -0.062 0.000 0.952 458 V CB 1.439 33.227 31.823 -0.057 0.000 1.020 458 V HN 0.945 nan 8.190 nan 0.000 0.439 459 T N 0.115 114.635 114.554 -0.057 0.000 2.729 459 T HA 0.204 4.599 4.350 0.076 0.000 0.298 459 T C 1.325 176.001 174.700 -0.040 0.000 1.013 459 T CA 0.666 62.736 62.100 -0.049 0.000 0.957 459 T CB 0.777 69.612 68.868 -0.054 0.000 1.130 459 T HN 0.930 nan 8.240 nan 0.000 0.526 460 S N -0.189 115.490 115.700 -0.034 0.000 2.382 460 S HA -0.005 4.510 4.470 0.076 0.000 0.228 460 S C 1.306 175.889 174.600 -0.029 0.000 1.027 460 S CA 0.744 58.927 58.200 -0.029 0.000 0.991 460 S CB -0.801 62.384 63.200 -0.025 0.000 0.823 460 S HN 0.713 nan 8.310 nan 0.000 0.469 461 S N 0.026 115.707 115.700 -0.033 0.000 2.580 461 S HA 0.327 4.843 4.470 0.076 0.000 0.261 461 S C 0.812 175.389 174.600 -0.038 0.000 1.366 461 S CA 0.150 58.329 58.200 -0.034 0.000 0.996 461 S CB 0.641 63.818 63.200 -0.038 0.000 0.902 461 S HN 0.538 nan 8.310 nan 0.000 0.566 462 G N 0.728 109.505 108.800 -0.039 0.000 4.084 462 G HA2 0.447 4.453 3.960 0.076 0.000 0.293 462 G HA3 0.447 4.453 3.960 0.076 0.000 0.293 462 G C -0.135 174.732 174.900 -0.055 0.000 1.303 462 G CA -0.359 44.715 45.100 -0.043 0.000 1.289 462 G HN 0.600 nan 8.290 nan 0.000 0.609 463 V N -1.939 117.937 119.914 -0.064 0.000 2.815 463 V HA 0.697 4.863 4.120 0.076 0.000 0.314 463 V C 0.126 176.160 176.094 -0.100 0.000 1.064 463 V CA -1.736 60.514 62.300 -0.083 0.000 0.952 463 V CB 1.862 33.634 31.823 -0.085 0.000 1.020 463 V HN 0.077 nan 8.190 nan 0.000 0.439 464 L N 3.146 124.294 121.223 -0.125 0.000 2.525 464 L HA 0.265 4.651 4.340 0.076 0.000 0.278 464 L C -0.122 176.664 176.870 -0.141 0.000 1.218 464 L CA 0.403 55.161 54.840 -0.137 0.000 0.878 464 L CB 0.496 42.456 42.059 -0.165 0.000 1.127 464 L HN 0.808 nan 8.230 nan 0.000 0.492 465 L N 6.641 127.797 121.223 -0.112 0.000 2.265 465 L HA 0.474 4.859 4.340 0.076 0.000 0.288 465 L C -1.013 175.796 176.870 -0.101 0.000 1.058 465 L CA 0.226 55.006 54.840 -0.101 0.000 0.809 465 L CB 0.407 42.423 42.059 -0.072 0.000 1.179 465 L HN 0.498 nan 8.230 nan 0.000 0.429 466 L N 5.371 126.526 121.223 -0.113 0.000 2.376 466 L HA 0.419 4.804 4.340 0.076 0.000 0.275 466 L C 0.020 176.855 176.870 -0.059 0.000 0.987 466 L CA -0.476 54.309 54.840 -0.091 0.000 0.828 466 L CB 1.802 43.783 42.059 -0.131 0.000 1.249 466 L HN 0.475 nan 8.230 nan 0.000 0.409 467 D N 1.296 121.678 120.400 -0.030 0.000 2.355 467 D HA 0.059 4.745 4.640 0.076 0.000 0.206 467 D C -0.098 176.210 176.300 0.015 0.000 1.010 467 D CA 0.694 54.687 54.000 -0.012 0.000 0.875 467 D CB 0.566 41.361 40.800 -0.009 0.000 0.966 467 D HN 0.730 nan 8.370 nan 0.000 0.512 468 N N -2.305 116.413 118.700 0.029 0.000 2.610 468 N HA 0.073 4.858 4.740 0.076 0.000 0.264 468 N C 0.046 175.617 175.510 0.101 0.000 1.348 468 N CA -0.780 52.312 53.050 0.069 0.000 0.819 468 N CB 0.702 39.223 38.487 0.057 0.000 1.521 468 N HN -0.267 nan 8.380 nan 0.000 0.497 469 Y N 0.651 120.969 120.300 0.029 0.000 2.224 469 Y HA -0.159 4.436 4.550 0.075 0.000 0.289 469 Y C 2.434 178.362 175.900 0.047 0.000 1.146 469 Y CA 2.239 60.365 58.100 0.042 0.000 1.182 469 Y CB -0.325 38.154 38.460 0.032 0.000 0.983 469 Y HN 0.712 nan 8.280 nan 0.000 0.524 470 S N -0.201 115.547 115.700 0.081 0.000 2.359 470 S HA -0.210 4.306 4.470 0.076 0.000 0.224 470 S C 1.770 176.332 174.600 -0.063 0.000 1.035 470 S CA 1.920 60.123 58.200 0.005 0.000 1.018 470 S CB -0.522 62.717 63.200 0.064 0.000 0.876 470 S HN 0.612 nan 8.310 nan 0.000 0.448 471 D N 0.677 121.059 120.400 -0.031 0.000 2.117 471 D HA -0.017 4.669 4.640 0.076 0.000 0.198 471 D C 2.345 178.631 176.300 -0.023 0.000 0.982 471 D CA 0.870 54.855 54.000 -0.025 0.000 0.828 471 D CB -0.292 40.498 40.800 -0.017 0.000 0.967 471 D HN 0.427 nan 8.370 nan 0.000 0.464 472 R N 0.041 120.519 120.500 -0.037 0.000 2.070 472 R HA -0.094 4.291 4.340 0.076 0.000 0.233 472 R C 2.290 178.580 176.300 -0.017 0.000 1.137 472 R CA 0.693 56.823 56.100 0.050 0.000 0.945 472 R CB -0.386 29.950 30.300 0.060 0.000 0.845 472 R HN 0.120 nan 8.270 nan 0.000 0.430 473 I N 1.373 121.759 120.570 -0.307 0.000 2.394 473 I HA -0.240 3.975 4.170 0.076 0.000 0.251 473 I C 2.428 178.461 176.117 -0.141 0.000 1.136 473 I CA 1.400 62.498 61.300 -0.336 0.000 1.425 473 I CB -0.336 37.257 38.000 -0.680 0.000 1.079 473 I HN 0.187 nan 8.210 nan 0.000 0.425 474 Q N -0.254 119.489 119.800 -0.094 0.000 2.084 474 Q HA -0.180 4.206 4.340 0.076 0.000 0.202 474 Q C 2.193 178.215 176.000 0.038 0.000 0.978 474 Q CA 2.302 58.090 55.803 -0.025 0.000 0.844 474 Q CB -0.014 28.714 28.738 -0.016 0.000 0.898 474 Q HN 0.410 nan 8.270 nan 0.000 0.426 475 V N 1.058 121.027 119.914 0.091 0.000 2.358 475 V HA -0.273 3.892 4.120 0.076 0.000 0.246 475 V C 2.338 178.548 176.094 0.193 0.000 1.047 475 V CA 1.506 63.933 62.300 0.212 0.000 1.035 475 V CB -0.513 31.484 31.823 0.289 0.000 0.658 475 V HN 0.381 nan 8.190 nan 0.000 0.452 476 L N -0.665 120.583 121.223 0.041 0.000 2.083 476 L HA -0.232 4.154 4.340 0.076 0.000 0.209 476 L C 2.668 179.498 176.870 -0.067 0.000 1.083 476 L CA 1.575 56.352 54.840 -0.105 0.000 0.752 476 L CB -0.609 41.314 42.059 -0.227 0.000 0.899 476 L HN 0.356 nan 8.230 nan 0.000 0.433 477 Q N -0.191 119.586 119.800 -0.039 0.000 2.030 477 Q HA -0.199 4.186 4.340 0.076 0.000 0.204 477 Q C 2.119 178.106 176.000 -0.021 0.000 0.986 477 Q CA 1.576 57.360 55.803 -0.033 0.000 0.843 477 Q CB -0.133 28.585 28.738 -0.033 0.000 0.904 477 Q HN 0.481 nan 8.270 nan 0.000 0.420 478 N N 0.303 119.010 118.700 0.011 0.000 2.166 478 N HA -0.161 4.624 4.740 0.076 0.000 0.186 478 N C 1.731 177.117 175.510 -0.206 0.000 1.019 478 N CA 1.049 54.108 53.050 0.015 0.000 0.856 478 N CB -0.150 38.416 38.487 0.132 0.000 0.993 478 N HN 0.298 nan 8.380 nan 0.000 0.426 479 M N 0.807 120.253 119.600 -0.257 0.000 2.065 479 M HA -0.145 4.380 4.480 0.076 0.000 0.259 479 M C 1.817 177.878 176.300 -0.399 0.000 1.069 479 M CA 1.482 56.429 55.300 -0.588 0.000 1.110 479 M CB 0.000 32.446 32.600 -0.257 0.000 1.328 479 M HN -0.139 nan 8.290 nan 0.000 0.405 480 V N -0.187 119.601 119.914 -0.211 0.000 2.427 480 V HA -0.268 3.897 4.120 0.076 0.000 0.248 480 V C 2.347 178.365 176.094 -0.126 0.000 1.051 480 V CA 2.227 64.425 62.300 -0.169 0.000 1.048 480 V CB -1.291 30.452 31.823 -0.134 0.000 0.666 480 V HN 0.606 nan 8.190 nan 0.000 0.456 481 H N -0.257 118.703 119.070 -0.184 0.000 2.353 481 H HA -0.180 4.421 4.556 0.075 0.000 0.300 481 H C 2.264 177.506 175.328 -0.142 0.000 1.090 481 H CA 2.193 58.175 56.048 -0.110 0.000 1.327 481 H CB -0.593 29.132 29.762 -0.062 0.000 1.383 481 H HN 0.413 nan 8.280 nan 0.000 0.508 482 C N 0.396 119.461 119.300 -0.392 0.000 2.429 482 C HA -0.060 4.445 4.460 0.076 0.000 0.277 482 C C 3.118 178.058 174.990 -0.084 0.000 1.262 482 C CA 1.047 59.715 59.018 -0.582 0.000 1.733 482 C CB -1.387 25.541 27.740 -1.353 0.000 2.010 482 C HN 0.779 nan 8.230 nan 0.000 0.483 483 A N 0.355 123.112 122.820 -0.104 0.000 1.908 483 A HA -0.258 4.108 4.320 0.076 0.000 0.218 483 A C 1.886 179.441 177.584 -0.050 0.000 1.181 483 A CA 2.392 54.431 52.037 0.003 0.000 0.627 483 A CB -0.722 18.221 19.000 -0.095 0.000 0.818 483 A HN 0.564 nan 8.150 nan 0.000 0.445 484 D N -0.371 119.982 120.400 -0.079 0.000 2.144 484 D HA -0.054 4.631 4.640 0.076 0.000 0.199 484 D C 1.080 177.452 176.300 0.121 0.000 0.984 484 D CA 0.849 54.864 54.000 0.025 0.000 0.834 484 D CB -0.122 40.720 40.800 0.069 0.000 0.955 484 D HN 0.391 nan 8.370 nan 0.000 0.465 485 L N 0.474 121.734 121.223 0.061 0.000 2.978 485 L HA 0.207 4.593 4.340 0.076 0.000 0.239 485 L C 1.231 178.243 176.870 0.237 0.000 1.293 485 L CA -0.070 54.852 54.840 0.137 0.000 1.085 485 L CB 0.233 42.292 42.059 0.001 0.000 1.432 485 L HN 0.003 nan 8.230 nan 0.000 0.512 486 S N -3.376 112.423 115.700 0.165 0.000 2.524 486 S HA 0.014 4.529 4.470 0.076 0.000 0.215 486 S C 1.206 175.734 174.600 -0.120 0.000 0.986 486 S CA -0.215 58.065 58.200 0.135 0.000 0.911 486 S CB -0.179 63.144 63.200 0.205 0.000 0.805 486 S HN 0.499 nan 8.310 nan 0.000 0.501 487 N N 3.060 121.679 118.700 -0.136 0.000 2.061 487 N HA -0.064 4.721 4.740 0.076 0.000 0.193 487 N C -1.319 173.986 175.510 -0.341 0.000 1.030 487 N CA 1.553 54.524 53.050 -0.131 0.000 0.856 487 N CB -0.921 37.584 38.487 0.030 0.000 1.023 487 N HN 0.414 nan 8.380 nan 0.000 0.424 488 P HA -0.081 nan 4.420 nan 0.000 0.228 488 P C 0.981 177.915 177.300 -0.610 0.000 1.151 488 P CA 1.203 63.543 63.100 -1.268 0.000 0.770 488 P CB -0.051 31.179 31.700 -0.783 0.000 0.786 489 T N -5.343 108.978 114.554 -0.389 0.000 3.086 489 T HA 0.153 4.549 4.350 0.076 0.000 0.250 489 T C 0.841 175.550 174.700 0.014 0.000 1.074 489 T CA -0.115 61.834 62.100 -0.251 0.000 0.988 489 T CB -0.221 68.342 68.868 -0.508 0.000 0.988 489 T HN -0.161 nan 8.240 nan 0.000 0.530 490 K N 2.192 122.570 120.400 -0.037 0.000 2.090 490 K HA 0.439 4.804 4.320 0.076 0.000 0.250 490 K C -2.750 173.902 176.600 0.087 0.000 1.004 490 K CA -2.711 53.581 56.287 0.009 0.000 0.919 490 K CB 0.232 32.720 32.500 -0.019 0.000 1.045 490 K HN 0.050 nan 8.250 nan 0.000 0.471 491 P HA -0.107 nan 4.420 nan 0.000 0.264 491 P C 0.914 178.266 177.300 0.087 0.000 1.179 491 P CA -0.002 63.144 63.100 0.078 0.000 0.763 491 P CB 0.359 32.100 31.700 0.069 0.000 0.806 492 L N 3.202 124.441 121.223 0.027 0.000 2.081 492 L HA -0.235 4.150 4.340 0.076 0.000 0.212 492 L C 2.191 178.991 176.870 -0.117 0.000 1.080 492 L CA 1.929 56.742 54.840 -0.045 0.000 0.754 492 L CB -1.166 40.729 42.059 -0.274 0.000 0.893 492 L HN 0.444 nan 8.230 nan 0.000 0.433 493 Q N -0.613 119.112 119.800 -0.126 0.000 2.170 493 Q HA -0.198 4.187 4.340 0.076 0.000 0.203 493 Q C 2.193 178.141 176.000 -0.086 0.000 0.976 493 Q CA 1.940 57.652 55.803 -0.151 0.000 0.858 493 Q CB -0.121 28.538 28.738 -0.132 0.000 0.907 493 Q HN 0.636 nan 8.270 nan 0.000 0.433 494 L N -0.445 120.800 121.223 0.037 0.000 2.049 494 L HA -0.156 4.229 4.340 0.076 0.000 0.203 494 L C 2.541 179.547 176.870 0.227 0.000 1.074 494 L CA 1.092 56.006 54.840 0.123 0.000 0.749 494 L CB -0.854 41.339 42.059 0.223 0.000 0.907 494 L HN 0.215 nan 8.230 nan 0.000 0.439 495 Y N 1.693 122.105 120.300 0.187 0.000 2.102 495 Y HA -0.315 4.280 4.550 0.075 0.000 0.280 495 Y C 2.683 178.730 175.900 0.245 0.000 1.178 495 Y CA 1.628 59.911 58.100 0.305 0.000 1.146 495 Y CB -0.533 38.067 38.460 0.234 0.000 0.968 495 Y HN 0.047 nan 8.280 nan 0.000 0.504 496 R N -0.211 120.302 120.500 0.021 0.000 2.096 496 R HA -0.181 4.204 4.340 0.076 0.000 0.235 496 R C 2.362 178.614 176.300 -0.080 0.000 1.127 496 R CA 1.704 57.737 56.100 -0.113 0.000 0.968 496 R CB -0.316 29.815 30.300 -0.282 0.000 0.861 496 R HN 0.534 nan 8.270 nan 0.000 0.440 497 Q N -0.724 118.967 119.800 -0.181 0.000 2.084 497 Q HA -0.187 4.198 4.340 0.076 0.000 0.202 497 Q C 1.805 177.681 176.000 -0.207 0.000 0.978 497 Q CA 1.550 57.127 55.803 -0.377 0.000 0.844 497 Q CB -0.131 28.098 28.738 -0.850 0.000 0.898 497 Q HN 0.477 nan 8.270 nan 0.000 0.426 498 W N 0.481 121.871 121.300 0.150 0.000 2.358 498 W HA -0.173 4.530 4.660 0.073 0.000 0.303 498 W C 2.472 179.061 176.519 0.116 0.000 1.208 498 W CA 1.069 58.574 57.345 0.267 0.000 1.274 498 W CB -0.289 29.407 29.460 0.394 0.000 1.138 498 W HN 0.087 nan 8.180 nan 0.000 0.515 499 T N 0.032 114.751 114.554 0.275 0.000 2.708 499 T HA -0.197 4.199 4.350 0.076 0.000 0.266 499 T C 1.050 175.706 174.700 -0.073 0.000 1.037 499 T CA 1.768 63.890 62.100 0.037 0.000 1.146 499 T CB -0.531 68.323 68.868 -0.023 0.000 0.865 499 T HN 0.025 nan 8.240 nan 0.000 0.435 500 D N 0.807 121.183 120.400 -0.040 0.000 2.149 500 D HA -0.041 4.645 4.640 0.076 0.000 0.198 500 D C 2.363 178.602 176.300 -0.103 0.000 0.990 500 D CA 0.941 54.894 54.000 -0.078 0.000 0.839 500 D CB -0.192 40.559 40.800 -0.081 0.000 0.948 500 D HN 0.317 nan 8.370 nan 0.000 0.460 501 R N 0.015 120.489 120.500 -0.042 0.000 2.062 501 R HA 0.064 4.449 4.340 0.076 0.000 0.229 501 R C 2.486 178.721 176.300 -0.109 0.000 1.128 501 R CA 0.429 56.529 56.100 -0.000 0.000 0.960 501 R CB -0.270 30.128 30.300 0.164 0.000 0.855 501 R HN 0.167 nan 8.270 nan 0.000 0.432 502 I N 0.331 120.742 120.570 -0.265 0.000 2.315 502 I HA -0.261 3.955 4.170 0.076 0.000 0.248 502 I C 1.682 177.245 176.117 -0.923 0.000 1.117 502 I CA 1.013 61.844 61.300 -0.781 0.000 1.404 502 I CB 0.158 37.381 38.000 -1.296 0.000 1.071 502 I HN 0.170 nan 8.210 nan 0.000 0.419 503 M N -0.015 119.175 119.600 -0.684 0.000 2.117 503 M HA -0.228 4.298 4.480 0.076 0.000 0.262 503 M C 2.132 178.014 176.300 -0.697 0.000 1.065 503 M CA 1.563 56.386 55.300 -0.795 0.000 1.114 503 M CB -1.455 30.762 32.600 -0.638 0.000 1.361 503 M HN 0.321 nan 8.290 nan 0.000 0.408 504 E N 0.232 120.237 120.200 -0.326 0.000 2.058 504 E HA -0.252 4.144 4.350 0.076 0.000 0.194 504 E C 1.986 178.549 176.600 -0.061 0.000 0.997 504 E CA 1.605 57.946 56.400 -0.099 0.000 0.801 504 E CB -0.018 29.658 29.700 -0.040 0.000 0.746 504 E HN 0.594 nan 8.360 nan 0.000 0.450 505 E N -0.716 119.411 120.200 -0.122 0.000 2.051 505 E HA -0.190 4.205 4.350 0.076 0.000 0.192 505 E C 1.898 178.562 176.600 0.106 0.000 0.991 505 E CA 1.194 57.585 56.400 -0.016 0.000 0.799 505 E CB -0.118 29.557 29.700 -0.043 0.000 0.748 505 E HN 0.249 nan 8.360 nan 0.000 0.449 506 F N 0.155 120.011 119.950 -0.158 0.000 2.095 506 F HA -0.172 4.398 4.527 0.073 0.000 0.298 506 F C 2.172 177.969 175.800 -0.005 0.000 1.104 506 F CA 0.869 58.791 58.000 -0.131 0.000 1.232 506 F CB -1.108 37.733 39.000 -0.265 0.000 0.987 506 F HN 0.114 nan 8.300 nan 0.000 0.475 507 F N 0.254 120.295 119.950 0.153 0.000 2.171 507 F HA -0.160 4.412 4.527 0.075 0.000 0.300 507 F C 2.540 178.355 175.800 0.024 0.000 1.090 507 F CA 1.069 59.098 58.000 0.048 0.000 1.293 507 F CB -1.260 37.738 39.000 -0.003 0.000 1.013 507 F HN -0.093 nan 8.300 nan 0.000 0.486 508 R N 1.003 121.625 120.500 0.204 0.000 2.075 508 R HA -0.177 4.209 4.340 0.076 0.000 0.232 508 R C 2.168 178.504 176.300 0.060 0.000 1.126 508 R CA 1.747 57.914 56.100 0.110 0.000 0.963 508 R CB -0.966 29.382 30.300 0.081 0.000 0.858 508 R HN 0.437 nan 8.270 nan 0.000 0.435 509 Q N -0.828 118.999 119.800 0.044 0.000 2.061 509 Q HA -0.114 4.272 4.340 0.076 0.000 0.204 509 Q C 1.848 177.859 176.000 0.019 0.000 0.984 509 Q CA 2.131 57.895 55.803 -0.066 0.000 0.846 509 Q CB -0.651 28.042 28.738 -0.075 0.000 0.902 509 Q HN 0.480 nan 8.270 nan 0.000 0.421 510 G N 0.493 109.352 108.800 0.098 0.000 2.440 510 G HA2 -0.291 3.715 3.960 0.076 0.000 0.218 510 G HA3 -0.291 3.715 3.960 0.076 0.000 0.218 510 G C 0.914 175.871 174.900 0.095 0.000 1.154 510 G CA 1.096 46.265 45.100 0.114 0.000 0.767 510 G HN 0.417 nan 8.290 nan 0.000 0.552 511 D N 0.322 120.771 120.400 0.081 0.000 2.144 511 D HA -0.043 4.642 4.640 0.076 0.000 0.199 511 D C 2.702 179.055 176.300 0.088 0.000 0.984 511 D CA 0.605 54.645 54.000 0.068 0.000 0.834 511 D CB -0.189 40.643 40.800 0.054 0.000 0.955 511 D HN 0.301 nan 8.370 nan 0.000 0.465 512 R N 0.552 121.108 120.500 0.094 0.000 2.066 512 R HA -0.042 4.344 4.340 0.076 0.000 0.232 512 R C 2.238 178.673 176.300 0.225 0.000 1.131 512 R CA 0.927 57.114 56.100 0.145 0.000 0.955 512 R CB -0.159 30.203 30.300 0.105 0.000 0.851 512 R HN 0.288 nan 8.270 nan 0.000 0.432 513 E N 0.338 120.689 120.200 0.252 0.000 2.085 513 E HA -0.229 4.167 4.350 0.076 0.000 0.194 513 E C 2.122 178.805 176.600 0.139 0.000 0.994 513 E CA 1.082 57.628 56.400 0.242 0.000 0.801 513 E CB -0.090 29.744 29.700 0.223 0.000 0.743 513 E HN 0.215 nan 8.360 nan 0.000 0.453 514 R N 1.274 121.843 120.500 0.116 0.000 2.070 514 R HA -0.197 4.188 4.340 0.076 0.000 0.233 514 R C 2.372 178.719 176.300 0.079 0.000 1.137 514 R CA 1.947 58.100 56.100 0.090 0.000 0.945 514 R CB -0.199 30.155 30.300 0.090 0.000 0.845 514 R HN 0.271 nan 8.270 nan 0.000 0.430 515 E N 0.051 120.301 120.200 0.084 0.000 2.265 515 E HA -0.220 4.175 4.350 0.076 0.000 0.196 515 E C 1.537 178.175 176.600 0.064 0.000 0.996 515 E CA 1.106 57.549 56.400 0.070 0.000 0.832 515 E CB -0.116 29.627 29.700 0.072 0.000 0.756 515 E HN 0.339 nan 8.360 nan 0.000 0.491 516 R N -0.123 120.423 120.500 0.076 0.000 2.317 516 R HA 0.135 4.521 4.340 0.076 0.000 0.208 516 R C 0.950 177.270 176.300 0.033 0.000 0.914 516 R CA 0.460 56.592 56.100 0.054 0.000 1.060 516 R CB 0.509 30.846 30.300 0.060 0.000 1.015 516 R HN 0.364 nan 8.270 nan 0.000 0.498 517 G N 1.364 110.187 108.800 0.039 0.000 2.176 517 G HA2 -0.308 3.697 3.960 0.076 0.000 0.252 517 G HA3 -0.308 3.697 3.960 0.076 0.000 0.252 517 G C 0.073 174.987 174.900 0.023 0.000 1.024 517 G CA 0.197 45.313 45.100 0.028 0.000 0.755 517 G HN 0.174 nan 8.290 nan 0.000 0.507 518 M N -0.236 119.385 119.600 0.035 0.000 2.359 518 M HA 0.418 4.944 4.480 0.076 0.000 0.322 518 M C 0.687 177.014 176.300 0.045 0.000 1.166 518 M CA -0.620 54.697 55.300 0.029 0.000 1.067 518 M CB 0.994 33.614 32.600 0.034 0.000 1.523 518 M HN 0.273 nan 8.290 nan 0.000 0.467 519 E N 1.540 121.761 120.200 0.034 0.000 2.414 519 E HA 0.110 4.506 4.350 0.076 0.000 0.263 519 E C -1.171 175.467 176.600 0.065 0.000 1.000 519 E CA -0.118 56.307 56.400 0.042 0.000 0.914 519 E CB 0.527 30.243 29.700 0.027 0.000 0.948 519 E HN 0.422 nan 8.360 nan 0.000 0.444 520 I N 3.899 124.510 120.570 0.068 0.000 2.471 520 I HA 0.018 4.234 4.170 0.076 0.000 0.286 520 I C 0.534 176.693 176.117 0.071 0.000 1.079 520 I CA -0.274 61.076 61.300 0.082 0.000 1.398 520 I CB 1.196 39.245 38.000 0.082 0.000 1.403 520 I HN 0.463 nan 8.210 nan 0.000 0.530 521 S N 7.438 123.178 115.700 0.067 0.000 2.584 521 S HA 0.145 4.661 4.470 0.076 0.000 0.270 521 S C -2.187 172.438 174.600 0.041 0.000 1.346 521 S CA -0.791 57.432 58.200 0.038 0.000 1.018 521 S CB 0.101 63.304 63.200 0.004 0.000 0.899 521 S HN 0.415 nan 8.310 nan 0.000 0.542 522 P HA 0.174 nan 4.420 nan 0.000 0.264 522 P C 0.234 177.587 177.300 0.090 0.000 1.193 522 P CA 0.297 63.467 63.100 0.116 0.000 0.763 522 P CB 0.258 32.078 31.700 0.200 0.000 0.810 523 M N 1.435 121.075 119.600 0.067 0.000 3.000 523 M HA -0.188 4.338 4.480 0.076 0.000 0.210 523 M C 0.163 176.537 176.300 0.124 0.000 0.585 523 M CA 0.874 56.192 55.300 0.030 0.000 0.798 523 M CB -2.041 30.452 32.600 -0.178 0.000 2.852 523 M HN 0.365 nan 8.290 nan 0.000 0.310 524 C N -0.031 119.352 119.300 0.139 0.000 3.038 524 C HA 0.345 4.850 4.460 0.076 0.000 0.279 524 C C 0.783 175.972 174.990 0.333 0.000 1.276 524 C CA -0.155 59.008 59.018 0.241 0.000 1.697 524 C CB -0.339 27.453 27.740 0.088 0.000 2.032 524 C HN 0.561 nan 8.230 nan 0.000 0.636 525 D N 1.540 122.084 120.400 0.240 0.000 2.443 525 D HA 0.110 4.796 4.640 0.076 0.000 0.221 525 D C 1.309 177.502 176.300 -0.178 0.000 1.097 525 D CA -0.079 53.952 54.000 0.052 0.000 0.865 525 D CB 0.704 41.540 40.800 0.060 0.000 1.034 525 D HN 0.471 nan 8.370 nan 0.000 0.511 526 K N 2.933 122.947 120.400 -0.644 0.000 2.360 526 K HA -0.159 4.206 4.320 0.076 0.000 0.201 526 K C 0.564 176.750 176.600 -0.690 0.000 1.046 526 K CA 1.003 56.507 56.287 -1.306 0.000 0.945 526 K CB -0.054 31.639 32.500 -1.344 0.000 0.750 526 K HN 0.412 nan 8.250 nan 0.000 0.464 527 H N 0.568 119.496 119.070 -0.237 0.000 2.548 527 H HA 0.177 4.779 4.556 0.076 0.000 0.265 527 H C -0.040 175.241 175.328 -0.078 0.000 0.969 527 H CA 0.232 56.201 56.048 -0.133 0.000 1.155 527 H CB 0.347 30.059 29.762 -0.083 0.000 1.394 527 H HN 0.260 nan 8.280 nan 0.000 0.570 528 N N 0.725 119.437 118.700 0.021 0.000 2.687 528 N HA 0.338 5.124 4.740 0.076 0.000 0.275 528 N C -0.889 174.650 175.510 0.049 0.000 1.789 528 N CA -0.032 53.042 53.050 0.041 0.000 0.806 528 N CB 1.513 40.033 38.487 0.056 0.000 1.256 528 N HN 0.097 nan 8.380 nan 0.000 0.500 529 A N 0.028 122.872 122.820 0.040 0.000 2.340 529 A HA 0.797 5.162 4.320 0.076 0.000 0.331 529 A C -0.103 177.536 177.584 0.092 0.000 1.140 529 A CA -0.504 51.603 52.037 0.116 0.000 0.801 529 A CB 0.996 20.117 19.000 0.202 0.000 1.234 529 A HN 0.105 nan 8.150 nan 0.000 0.469 530 S N 1.638 117.393 115.700 0.093 0.000 2.216 530 S HA 0.214 4.730 4.470 0.076 0.000 0.156 530 S C 0.876 175.508 174.600 0.054 0.000 1.665 530 S CA -0.466 57.773 58.200 0.064 0.000 1.262 530 S CB 0.791 64.018 63.200 0.045 0.000 1.207 530 S HN 0.520 nan 8.310 nan 0.000 0.427 531 V N 1.947 121.905 119.914 0.074 0.000 2.287 531 V HA -0.230 3.936 4.120 0.076 0.000 0.248 531 V C 2.206 178.287 176.094 -0.022 0.000 1.053 531 V CA 2.058 64.374 62.300 0.026 0.000 1.027 531 V CB -0.450 31.412 31.823 0.065 0.000 0.646 531 V HN 0.556 nan 8.190 nan 0.000 0.447 532 E N 0.061 120.295 120.200 0.057 0.000 2.047 532 E HA -0.208 4.188 4.350 0.076 0.000 0.191 532 E C 2.217 178.842 176.600 0.041 0.000 0.987 532 E CA 1.307 57.776 56.400 0.115 0.000 0.799 532 E CB -0.317 29.474 29.700 0.152 0.000 0.752 532 E HN 0.537 nan 8.360 nan 0.000 0.449 533 K N 0.323 120.745 120.400 0.036 0.000 2.097 533 K HA -0.096 4.270 4.320 0.076 0.000 0.206 533 K C 2.065 178.684 176.600 0.032 0.000 1.049 533 K CA 1.474 57.785 56.287 0.040 0.000 0.933 533 K CB -0.019 32.505 32.500 0.039 0.000 0.717 533 K HN -0.007 nan 8.250 nan 0.000 0.442 534 S N 0.758 116.455 115.700 -0.006 0.000 2.383 534 S HA -0.101 4.415 4.470 0.076 0.000 0.227 534 S C 1.767 176.354 174.600 -0.021 0.000 1.026 534 S CA 0.795 58.975 58.200 -0.034 0.000 0.981 534 S CB -0.127 63.012 63.200 -0.103 0.000 0.818 534 S HN 0.325 nan 8.310 nan 0.000 0.472 535 Q N 0.888 120.631 119.800 -0.096 0.000 2.084 535 Q HA -0.016 4.370 4.340 0.076 0.000 0.202 535 Q C 2.432 178.487 176.000 0.091 0.000 0.978 535 Q CA 1.001 56.756 55.803 -0.080 0.000 0.844 535 Q CB -0.891 27.451 28.738 -0.659 0.000 0.898 535 Q HN 0.428 nan 8.270 nan 0.000 0.426 536 V N 0.363 120.323 119.914 0.077 0.000 2.407 536 V HA -0.204 3.962 4.120 0.076 0.000 0.248 536 V C 2.282 178.458 176.094 0.137 0.000 1.055 536 V CA 1.929 64.302 62.300 0.122 0.000 1.049 536 V CB -1.177 30.710 31.823 0.106 0.000 0.662 536 V HN 0.440 nan 8.190 nan 0.000 0.455 537 G N -0.799 108.104 108.800 0.173 0.000 2.404 537 G HA2 -0.296 3.710 3.960 0.076 0.000 0.215 537 G HA3 -0.296 3.710 3.960 0.076 0.000 0.215 537 G C 1.528 176.644 174.900 0.359 0.000 1.174 537 G CA 0.905 46.178 45.100 0.288 0.000 0.780 537 G HN 0.453 nan 8.290 nan 0.000 0.537 538 F N 1.754 121.768 119.950 0.106 0.000 2.095 538 F HA -0.044 4.529 4.527 0.077 0.000 0.298 538 F C 2.428 178.303 175.800 0.126 0.000 1.104 538 F CA 0.941 59.000 58.000 0.100 0.000 1.232 538 F CB -0.411 38.599 39.000 0.016 0.000 0.987 538 F HN 0.129 nan 8.300 nan 0.000 0.475 539 I N 0.027 120.609 120.570 0.019 0.000 2.163 539 I HA -0.287 3.929 4.170 0.076 0.000 0.240 539 I C 2.107 178.221 176.117 -0.006 0.000 1.081 539 I CA 1.616 62.873 61.300 -0.073 0.000 1.353 539 I CB -0.641 37.378 38.000 0.032 0.000 1.054 539 I HN 0.032 nan 8.210 nan 0.000 0.407 540 D N 0.079 120.469 120.400 -0.017 0.000 2.144 540 D HA -0.176 4.509 4.640 0.076 0.000 0.200 540 D C 1.970 178.123 176.300 -0.245 0.000 0.978 540 D CA 1.727 55.614 54.000 -0.188 0.000 0.833 540 D CB -0.171 40.421 40.800 -0.348 0.000 0.961 540 D HN 0.416 nan 8.370 nan 0.000 0.470 541 Y N -0.657 119.691 120.300 0.079 0.000 2.509 541 Y HA 0.109 4.704 4.550 0.076 0.000 0.270 541 Y C 1.965 177.934 175.900 0.114 0.000 1.103 541 Y CA 0.068 58.225 58.100 0.095 0.000 1.278 541 Y CB 0.686 39.200 38.460 0.090 0.000 1.087 541 Y HN -0.085 nan 8.280 nan 0.000 0.542 542 I N -2.390 118.295 120.570 0.192 0.000 3.623 542 I HA -0.014 4.202 4.170 0.076 0.000 0.253 542 I C 1.874 178.007 176.117 0.026 0.000 1.144 542 I CA 0.543 61.896 61.300 0.087 0.000 1.461 542 I CB -0.843 37.192 38.000 0.058 0.000 1.575 542 I HN -0.140 nan 8.210 nan 0.000 0.445 543 V N 1.318 121.129 119.914 -0.171 0.000 2.323 543 V HA -0.210 3.956 4.120 0.076 0.000 0.244 543 V C 2.549 178.721 176.094 0.132 0.000 1.041 543 V CA 1.844 64.075 62.300 -0.114 0.000 1.025 543 V CB -0.922 30.633 31.823 -0.446 0.000 0.656 543 V HN 0.456 nan 8.190 nan 0.000 0.451 544 H N 0.868 119.950 119.070 0.020 0.000 2.357 544 H HA -0.062 4.540 4.556 0.076 0.000 0.301 544 H C -0.100 175.297 175.328 0.115 0.000 1.082 544 H CA 1.944 58.038 56.048 0.077 0.000 1.342 544 H CB -0.870 28.901 29.762 0.015 0.000 1.389 544 H HN 0.323 nan 8.280 nan 0.000 0.511 545 P HA -0.147 nan 4.420 nan 0.000 0.215 545 P C 1.952 179.324 177.300 0.119 0.000 1.153 545 P CA 0.824 64.031 63.100 0.178 0.000 0.853 545 P CB -0.147 31.665 31.700 0.187 0.000 0.788 546 L N -1.781 119.522 121.223 0.133 0.000 2.027 546 L HA -0.037 4.348 4.340 0.076 0.000 0.206 546 L C 2.105 178.943 176.870 -0.052 0.000 1.074 546 L CA 1.781 56.646 54.840 0.042 0.000 0.745 546 L CB -1.402 40.687 42.059 0.050 0.000 0.898 546 L HN -0.073 nan 8.230 nan 0.000 0.433 547 W N 0.251 121.536 121.300 -0.024 0.000 2.436 547 W HA -0.085 4.620 4.660 0.074 0.000 0.284 547 W C 2.637 179.126 176.519 -0.050 0.000 1.225 547 W CA 1.319 58.643 57.345 -0.035 0.000 1.271 547 W CB -0.053 29.332 29.460 -0.124 0.000 1.114 547 W HN 0.292 nan 8.180 nan 0.000 0.559 548 E N -0.402 119.817 120.200 0.032 0.000 2.110 548 E HA -0.194 4.201 4.350 0.076 0.000 0.193 548 E C 1.760 178.387 176.600 0.046 0.000 0.988 548 E CA 1.916 58.306 56.400 -0.016 0.000 0.804 548 E CB -0.034 29.640 29.700 -0.044 0.000 0.745 548 E HN 0.116 nan 8.360 nan 0.000 0.458 549 T N 0.505 115.090 114.554 0.052 0.000 2.809 549 T HA -0.147 4.249 4.350 0.076 0.000 0.260 549 T C 1.257 175.974 174.700 0.030 0.000 1.039 549 T CA 0.838 62.956 62.100 0.031 0.000 1.141 549 T CB -0.512 68.372 68.868 0.028 0.000 0.869 549 T HN 0.413 nan 8.240 nan 0.000 0.437 550 W N 2.278 123.497 121.300 -0.135 0.000 2.318 550 W HA -0.238 4.469 4.660 0.078 0.000 0.313 550 W C 2.528 179.013 176.519 -0.056 0.000 1.221 550 W CA 1.592 58.839 57.345 -0.164 0.000 1.266 550 W CB -0.494 28.733 29.460 -0.389 0.000 1.150 550 W HN 0.305 nan 8.180 nan 0.000 0.496 551 A N 0.506 123.399 122.820 0.121 0.000 1.940 551 A HA -0.249 4.116 4.320 0.076 0.000 0.219 551 A C 1.636 179.214 177.584 -0.009 0.000 1.176 551 A CA 2.184 54.264 52.037 0.072 0.000 0.631 551 A CB -0.999 18.085 19.000 0.139 0.000 0.814 551 A HN 0.268 nan 8.150 nan 0.000 0.446 552 D N -0.521 119.859 120.400 -0.033 0.000 2.117 552 D HA -0.114 4.572 4.640 0.076 0.000 0.198 552 D C 1.831 178.056 176.300 -0.125 0.000 0.982 552 D CA 1.136 55.101 54.000 -0.058 0.000 0.828 552 D CB -0.445 40.316 40.800 -0.065 0.000 0.967 552 D HN 0.332 nan 8.370 nan 0.000 0.464 553 L N 0.748 121.824 121.223 -0.245 0.000 2.042 553 L HA -0.133 4.253 4.340 0.076 0.000 0.210 553 L C 1.804 178.463 176.870 -0.351 0.000 1.076 553 L CA 1.395 56.029 54.840 -0.344 0.000 0.749 553 L CB -0.169 41.554 42.059 -0.559 0.000 0.893 553 L HN 0.076 nan 8.230 nan 0.000 0.432 554 V N -3.235 116.431 119.914 -0.412 0.000 3.177 554 V HA 0.185 4.351 4.120 0.076 0.000 0.342 554 V C 0.960 176.971 176.094 -0.138 0.000 1.379 554 V CA -0.675 61.441 62.300 -0.308 0.000 1.191 554 V CB -1.409 30.176 31.823 -0.397 0.000 1.167 554 V HN 0.383 nan 8.190 nan 0.000 0.471 555 H N 3.950 122.924 119.070 -0.161 0.000 3.064 555 H HA 0.147 4.749 4.556 0.076 0.000 0.329 555 H C -1.830 173.450 175.328 -0.080 0.000 1.020 555 H CA -0.104 55.884 56.048 -0.100 0.000 1.402 555 H CB 1.944 31.655 29.762 -0.084 0.000 1.379 555 H HN 0.354 nan 8.280 nan 0.000 0.594 556 P HA 0.110 nan 4.420 nan 0.000 0.254 556 P C 0.087 177.218 177.300 -0.281 0.000 1.620 556 P CA -0.222 62.444 63.100 -0.724 0.000 1.050 556 P CB 0.343 31.569 31.700 -0.789 0.000 1.539 557 D N 1.552 121.844 120.400 -0.180 0.000 2.149 557 D HA -0.124 4.562 4.640 0.076 0.000 0.198 557 D C 1.670 177.920 176.300 -0.084 0.000 0.990 557 D CA 1.475 55.410 54.000 -0.109 0.000 0.839 557 D CB -0.430 40.329 40.800 -0.069 0.000 0.948 557 D HN 0.234 nan 8.370 nan 0.000 0.460 558 A N 0.176 122.970 122.820 -0.045 0.000 2.379 558 A HA 0.064 4.430 4.320 0.076 0.000 0.236 558 A C 1.775 179.329 177.584 -0.049 0.000 1.272 558 A CA -0.002 52.025 52.037 -0.016 0.000 0.886 558 A CB 0.040 19.156 19.000 0.193 0.000 0.962 558 A HN -0.040 nan 8.150 nan 0.000 0.504 559 Q N 1.064 120.825 119.800 -0.064 0.000 2.084 559 Q HA -0.179 4.207 4.340 0.076 0.000 0.202 559 Q C 1.027 176.993 176.000 -0.057 0.000 0.978 559 Q CA 2.290 58.067 55.803 -0.043 0.000 0.844 559 Q CB -0.178 28.532 28.738 -0.048 0.000 0.898 559 Q HN 0.630 nan 8.270 nan 0.000 0.426 560 D N -0.523 119.827 120.400 -0.085 0.000 2.178 560 D HA -0.093 4.593 4.640 0.076 0.000 0.202 560 D C 1.860 178.088 176.300 -0.120 0.000 0.974 560 D CA 0.876 54.829 54.000 -0.079 0.000 0.841 560 D CB -0.035 40.724 40.800 -0.068 0.000 0.953 560 D HN 0.370 nan 8.370 nan 0.000 0.478 561 I N 0.467 120.901 120.570 -0.226 0.000 2.179 561 I HA -0.253 3.963 4.170 0.076 0.000 0.242 561 I C 2.333 178.296 176.117 -0.255 0.000 1.088 561 I CA 0.562 61.646 61.300 -0.359 0.000 1.357 561 I CB -0.083 37.515 38.000 -0.670 0.000 1.051 561 I HN -0.022 nan 8.210 nan 0.000 0.409 562 L N 0.660 121.791 121.223 -0.154 0.000 2.046 562 L HA -0.238 4.147 4.340 0.076 0.000 0.208 562 L C 1.969 178.827 176.870 -0.019 0.000 1.077 562 L CA 1.946 56.736 54.840 -0.082 0.000 0.747 562 L CB -0.812 41.235 42.059 -0.021 0.000 0.896 562 L HN 0.201 nan 8.230 nan 0.000 0.432 563 D N -1.364 119.027 120.400 -0.014 0.000 2.123 563 D HA -0.165 4.521 4.640 0.076 0.000 0.196 563 D C 2.060 178.373 176.300 0.021 0.000 0.992 563 D CA 1.832 55.842 54.000 0.016 0.000 0.833 563 D CB -0.253 40.552 40.800 0.009 0.000 0.954 563 D HN 0.319 nan 8.370 nan 0.000 0.455 564 T N 1.272 115.824 114.554 -0.005 0.000 2.746 564 T HA -0.130 4.266 4.350 0.076 0.000 0.267 564 T C 1.916 176.632 174.700 0.027 0.000 1.039 564 T CA 0.467 62.578 62.100 0.018 0.000 1.142 564 T CB -0.346 68.532 68.868 0.018 0.000 0.866 564 T HN 0.026 nan 8.240 nan 0.000 0.444 565 L N 1.579 122.786 121.223 -0.026 0.000 2.013 565 L HA -0.130 4.255 4.340 0.076 0.000 0.212 565 L C 2.256 179.181 176.870 0.091 0.000 1.073 565 L CA 1.886 56.714 54.840 -0.020 0.000 0.753 565 L CB -0.698 41.312 42.059 -0.083 0.000 0.890 565 L HN 0.278 nan 8.230 nan 0.000 0.432 566 E N -0.764 119.501 120.200 0.108 0.000 2.077 566 E HA -0.213 4.182 4.350 0.076 0.000 0.193 566 E C 1.823 178.495 176.600 0.120 0.000 0.989 566 E CA 1.243 57.716 56.400 0.121 0.000 0.800 566 E CB -0.178 29.589 29.700 0.113 0.000 0.746 566 E HN 0.548 nan 8.360 nan 0.000 0.452 567 D N 0.542 121.008 120.400 0.111 0.000 2.123 567 D HA -0.132 4.553 4.640 0.076 0.000 0.196 567 D C 1.601 178.018 176.300 0.194 0.000 0.992 567 D CA 0.833 54.909 54.000 0.127 0.000 0.833 567 D CB -0.309 40.549 40.800 0.097 0.000 0.954 567 D HN 0.086 nan 8.370 nan 0.000 0.455 568 N N 0.507 119.342 118.700 0.225 0.000 2.188 568 N HA -0.111 4.675 4.740 0.076 0.000 0.184 568 N C 1.730 177.528 175.510 0.480 0.000 1.018 568 N CA 0.385 53.660 53.050 0.374 0.000 0.858 568 N CB -0.233 38.530 38.487 0.460 0.000 0.989 568 N HN 0.203 nan 8.380 nan 0.000 0.426 569 R N 1.217 121.929 120.500 0.353 0.000 2.091 569 R HA -0.118 4.267 4.340 0.076 0.000 0.238 569 R C 0.970 177.429 176.300 0.265 0.000 1.136 569 R CA 1.241 57.529 56.100 0.314 0.000 0.959 569 R CB 0.132 30.540 30.300 0.178 0.000 0.856 569 R HN 0.109 nan 8.270 nan 0.000 0.437 570 E N -0.429 119.896 120.200 0.208 0.000 2.106 570 E HA -0.196 4.199 4.350 0.076 0.000 0.192 570 E C 1.408 178.095 176.600 0.146 0.000 0.984 570 E CA 0.890 57.376 56.400 0.144 0.000 0.806 570 E CB -0.626 29.141 29.700 0.110 0.000 0.750 570 E HN 0.458 nan 8.360 nan 0.000 0.458 571 W N 0.633 121.958 121.300 0.042 0.000 2.335 571 W HA -0.253 4.452 4.660 0.075 0.000 0.311 571 W C 1.900 178.370 176.519 -0.082 0.000 1.213 571 W CA 1.632 58.947 57.345 -0.050 0.000 1.274 571 W CB -0.558 28.828 29.460 -0.124 0.000 1.148 571 W HN 0.058 nan 8.180 nan 0.000 0.498 572 Y N 0.464 120.865 120.300 0.168 0.000 2.181 572 Y HA -0.292 4.303 4.550 0.076 0.000 0.288 572 Y C 2.683 178.504 175.900 -0.133 0.000 1.146 572 Y CA 2.234 60.318 58.100 -0.026 0.000 1.164 572 Y CB -1.334 37.216 38.460 0.151 0.000 0.982 572 Y HN 0.032 nan 8.280 nan 0.000 0.515 573 Q N 0.581 120.442 119.800 0.101 0.000 2.112 573 Q HA -0.208 4.178 4.340 0.076 0.000 0.206 573 Q C 2.291 178.245 176.000 -0.076 0.000 0.987 573 Q CA 2.471 58.288 55.803 0.023 0.000 0.858 573 Q CB -0.596 28.165 28.738 0.037 0.000 0.905 573 Q HN 0.427 nan 8.270 nan 0.000 0.420 574 S N -1.858 113.742 115.700 -0.168 0.000 2.561 574 S HA -0.037 4.478 4.470 0.076 0.000 0.225 574 S C 1.324 175.734 174.600 -0.317 0.000 0.977 574 S CA 0.909 58.976 58.200 -0.222 0.000 0.926 574 S CB -0.358 62.700 63.200 -0.236 0.000 0.769 574 S HN 0.500 nan 8.310 nan 0.000 0.533 575 T N -0.736 113.572 114.554 -0.411 0.000 3.129 575 T HA 0.461 4.856 4.350 0.076 0.000 0.267 575 T C 0.291 174.880 174.700 -0.184 0.000 1.018 575 T CA -0.565 61.303 62.100 -0.388 0.000 0.903 575 T CB -0.583 67.864 68.868 -0.701 0.000 1.067 575 T HN 0.354 nan 8.240 nan 0.000 0.549 576 I N 3.560 124.063 120.570 -0.111 0.000 2.517 576 I HA 0.238 4.454 4.170 0.076 0.000 0.285 576 I C -1.909 174.180 176.117 -0.046 0.000 1.106 576 I CA -2.072 59.202 61.300 -0.044 0.000 1.402 576 I CB 0.382 38.373 38.000 -0.015 0.000 1.399 576 I HN 0.060 nan 8.210 nan 0.000 0.535 577 P HA 0.141 nan 4.420 nan 0.000 0.269 577 P C 0.052 177.342 177.300 -0.017 0.000 1.209 577 P CA -0.097 62.988 63.100 -0.025 0.000 0.776 577 P CB 0.400 32.092 31.700 -0.013 0.000 0.876 594 Q N 0.231 120.065 119.800 0.057 0.000 2.079 594 Q HA -0.101 4.284 4.340 0.076 0.000 0.200 594 Q C 2.452 178.504 176.000 0.087 0.000 0.974 594 Q CA 2.469 58.318 55.803 0.076 0.000 0.840 594 Q CB -0.045 28.734 28.738 0.069 0.000 0.898 594 Q HN 0.658 nan 8.270 nan 0.000 0.430 595 T N 0.496 115.080 114.554 0.050 0.000 2.720 595 T HA -0.214 4.182 4.350 0.076 0.000 0.268 595 T C 1.975 176.693 174.700 0.030 0.000 1.037 595 T CA 1.799 63.924 62.100 0.042 0.000 1.144 595 T CB -0.639 68.247 68.868 0.031 0.000 0.864 595 T HN 0.642 nan 8.240 nan 0.000 0.444 596 E N 2.404 122.579 120.200 -0.043 0.000 2.051 596 E HA -0.202 4.193 4.350 0.076 0.000 0.192 596 E C 2.037 178.549 176.600 -0.146 0.000 0.991 596 E CA 1.419 57.722 56.400 -0.162 0.000 0.799 596 E CB -0.718 28.902 29.700 -0.134 0.000 0.748 596 E HN 0.541 nan 8.360 nan 0.000 0.449 597 K N -1.207 119.221 120.400 0.047 0.000 2.097 597 K HA -0.039 4.327 4.320 0.076 0.000 0.206 597 K C 2.087 178.809 176.600 0.203 0.000 1.049 597 K CA 1.260 57.675 56.287 0.214 0.000 0.933 597 K CB -0.330 32.289 32.500 0.200 0.000 0.717 597 K HN 0.454 nan 8.250 nan 0.000 0.442 598 F N 2.551 122.499 119.950 -0.003 0.000 2.171 598 F HA -0.202 4.370 4.527 0.074 0.000 0.300 598 F C 1.946 177.724 175.800 -0.038 0.000 1.090 598 F CA 1.486 59.469 58.000 -0.028 0.000 1.293 598 F CB -0.006 38.958 39.000 -0.060 0.000 1.013 598 F HN -0.000 nan 8.300 nan 0.000 0.486 599 Q N -0.706 119.096 119.800 0.002 0.000 2.515 599 Q HA -0.051 4.335 4.340 0.076 0.000 0.212 599 Q C 1.542 177.393 176.000 -0.249 0.000 0.970 599 Q CA 0.630 56.366 55.803 -0.111 0.000 0.941 599 Q CB -0.349 28.324 28.738 -0.109 0.000 0.998 599 Q HN 0.514 nan 8.270 nan 0.000 0.518 600 F N 0.403 120.301 119.950 -0.087 0.000 2.502 600 F HA -0.081 4.491 4.527 0.075 0.000 0.298 600 F C 1.918 177.639 175.800 -0.132 0.000 1.111 600 F CA 0.370 58.320 58.000 -0.082 0.000 1.445 600 F CB 0.301 39.261 39.000 -0.067 0.000 1.081 600 F HN 0.111 nan 8.300 nan 0.000 0.558 601 E N 0.040 120.165 120.200 -0.125 0.000 2.338 601 E HA -0.080 4.315 4.350 0.076 0.000 0.197 601 E C 1.627 178.158 176.600 -0.115 0.000 1.007 601 E CA 0.683 56.945 56.400 -0.229 0.000 0.849 601 E CB 0.014 29.343 29.700 -0.618 0.000 0.774 601 E HN 0.345 nan 8.360 nan 0.000 0.506 602 L N 0.694 121.881 121.223 -0.060 0.000 2.791 602 L HA 0.211 4.596 4.340 0.076 0.000 0.239 602 L C 0.588 177.541 176.870 0.139 0.000 1.203 602 L CA 0.290 55.162 54.840 0.053 0.000 1.002 602 L CB -0.059 42.016 42.059 0.027 0.000 1.295 602 L HN -0.036 nan 8.230 nan 0.000 0.504 603 T N 0.000 114.619 114.554 0.109 0.000 3.816 603 T HA 0.000 4.396 4.350 0.076 0.000 0.228 603 T CA 0.000 62.173 62.100 0.122 0.000 1.349 603 T CB 0.000 68.950 68.868 0.137 0.000 0.612 603 T HN 0.000 nan 8.240 nan 0.000 0.658