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 3a8w_1_A DATA FIRST_RESID 237 DATA SEQUENCE MDPLGLQDFD LLRVIGRGSY AKVLLVRLKK TDRIYAMKVV KKELVNXXXX DATA SEQUENCE IDWVQTEKHV FEQASNHPFL VGLHSCFQTE SRLFFVIEYV NGGDLMFHMQ DATA SEQUENCE RQRKLPEEHA RFYSAEISLA LNYLHERGII YRDLKLDNVL LDSEGHIKLT DATA SEQUENCE DYGMCKEGLR PGDTTSXFCG TPNYIAPEIL RGEDYGFSVD WWALGVLMFE DATA SEQUENCE MMAGRSPFDX XXXXXXXXXX TEDYLFQVIL EKQIRIPRSL SVKAASVLKS DATA SEQUENCE FLNKDPKERL GCHPQTGFAD IQGHPFFRNV DWDMMEQKQV VPPFKPNISG DATA SEQUENCE EFGLDNFDSQ FTNEPVQLXP DDDDIVRKID QSEFEGFEYI NPL 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 237 M HA 0.000 nan 4.480 nan 0.000 0.227 237 M C 0.000 176.270 176.300 -0.049 0.000 1.140 237 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 237 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 238 D N 3.319 123.685 120.400 -0.056 0.000 2.348 238 D HA 0.418 5.025 4.640 -0.055 0.000 0.249 238 D C -2.044 174.217 176.300 -0.066 0.000 1.110 238 D CA -0.640 53.327 54.000 -0.055 0.000 0.967 238 D CB 1.664 42.432 40.800 -0.054 0.000 1.139 238 D HN 0.038 nan 8.370 nan 0.000 0.466 239 P HA 0.126 nan 4.420 nan 0.000 0.269 239 P C -0.145 177.107 177.300 -0.080 0.000 1.209 239 P CA -0.128 62.940 63.100 -0.054 0.000 0.776 239 P CB 0.714 32.398 31.700 -0.026 0.000 0.876 240 L N 1.339 122.517 121.223 -0.075 0.000 2.456 240 L HA 0.438 4.745 4.340 -0.055 0.000 0.272 240 L C 1.280 177.901 176.870 -0.416 0.000 1.189 240 L CA 0.432 55.172 54.840 -0.166 0.000 0.846 240 L CB 0.067 42.126 42.059 0.001 0.000 1.111 240 L HN 0.609 nan 8.230 nan 0.000 0.475 241 G N 0.941 109.356 108.800 -0.642 0.000 2.766 241 G HA2 0.395 4.322 3.960 -0.055 0.000 0.288 241 G HA3 0.395 4.322 3.960 -0.055 0.000 0.288 241 G C -0.018 174.318 174.900 -0.939 0.000 1.408 241 G CA -0.727 43.791 45.100 -0.969 0.000 0.852 241 G HN 0.390 nan 8.290 nan 0.000 0.487 242 L N 0.614 121.402 121.223 -0.725 0.000 2.043 242 L HA -0.148 4.159 4.340 -0.055 0.000 0.212 242 L C 3.197 179.990 176.870 -0.127 0.000 1.075 242 L CA 2.551 57.207 54.840 -0.308 0.000 0.752 242 L CB -0.605 41.322 42.059 -0.220 0.000 0.891 242 L HN 0.737 nan 8.230 nan 0.000 0.432 243 Q N -1.384 118.313 119.800 -0.172 0.000 2.308 243 Q HA -0.237 4.070 4.340 -0.055 0.000 0.209 243 Q C 0.822 176.737 176.000 -0.141 0.000 0.985 243 Q CA 1.850 57.579 55.803 -0.124 0.000 0.881 243 Q CB -0.778 27.886 28.738 -0.124 0.000 0.917 243 Q HN 0.572 nan 8.270 nan 0.000 0.443 244 D N -0.545 119.726 120.400 -0.215 0.000 2.339 244 D HA 0.164 4.771 4.640 -0.055 0.000 0.217 244 D C -0.532 175.452 176.300 -0.528 0.000 1.050 244 D CA 0.183 53.957 54.000 -0.376 0.000 0.856 244 D CB 0.080 40.568 40.800 -0.520 0.000 0.922 244 D HN 0.121 nan 8.370 nan 0.000 0.518 245 F N 0.948 120.819 119.950 -0.133 0.000 2.532 245 F HA 0.238 4.732 4.527 -0.054 0.000 0.321 245 F C 0.342 176.105 175.800 -0.062 0.000 1.089 245 F CA -1.149 56.803 58.000 -0.080 0.000 0.926 245 F CB 1.649 40.616 39.000 -0.054 0.000 1.168 245 F HN -0.383 nan 8.300 nan 0.000 0.459 246 D N 3.455 123.928 120.400 0.122 0.000 2.295 246 D HA 0.285 4.892 4.640 -0.055 0.000 0.248 246 D C -0.212 176.128 176.300 0.066 0.000 1.154 246 D CA -0.084 53.954 54.000 0.063 0.000 0.857 246 D CB 1.258 42.069 40.800 0.019 0.000 1.117 246 D HN 0.311 nan 8.370 nan 0.000 0.468 247 L N 3.413 124.662 121.223 0.044 0.000 2.433 247 L HA 0.134 4.441 4.340 -0.055 0.000 0.275 247 L C 1.509 178.365 176.870 -0.024 0.000 1.128 247 L CA -0.211 54.635 54.840 0.011 0.000 0.875 247 L CB 0.720 42.794 42.059 0.024 0.000 1.171 247 L HN 0.313 nan 8.230 nan 0.000 0.463 248 L N 2.439 123.613 121.223 -0.081 0.000 2.362 248 L HA 0.238 4.545 4.340 -0.055 0.000 0.204 248 L C 0.668 177.497 176.870 -0.068 0.000 1.060 248 L CA 0.303 55.079 54.840 -0.107 0.000 0.827 248 L CB 0.212 42.106 42.059 -0.276 0.000 1.027 248 L HN 0.590 nan 8.230 nan 0.000 0.474 249 R N -1.269 119.175 120.500 -0.092 0.000 2.664 249 R HA 0.414 4.721 4.340 -0.055 0.000 0.266 249 R C -1.688 174.572 176.300 -0.065 0.000 1.046 249 R CA -0.404 55.667 56.100 -0.050 0.000 0.885 249 R CB 1.665 31.944 30.300 -0.035 0.000 1.254 249 R HN -0.268 nan 8.270 nan 0.000 0.465 250 V N 5.665 125.570 119.914 -0.014 0.000 2.461 250 V HA 0.295 4.382 4.120 -0.055 0.000 0.275 250 V C 1.162 177.245 176.094 -0.018 0.000 1.047 250 V CA -0.024 62.267 62.300 -0.015 0.000 0.955 250 V CB 1.142 32.996 31.823 0.052 0.000 0.988 250 V HN 0.806 nan 8.190 nan 0.000 0.471 251 I N 1.238 121.718 120.570 -0.150 0.000 4.403 251 I HA 0.720 4.858 4.170 -0.055 0.000 0.331 251 I C 0.652 176.589 176.117 -0.300 0.000 1.327 251 I CA 0.126 61.261 61.300 -0.274 0.000 1.175 251 I CB 1.001 38.529 38.000 -0.785 0.000 1.165 251 I HN 0.651 nan 8.210 nan 0.000 0.413 252 G N 1.407 109.914 108.800 -0.489 0.000 2.579 252 G HA2 0.645 4.572 3.960 -0.055 0.000 0.292 252 G HA3 0.645 4.572 3.960 -0.055 0.000 0.292 252 G C -1.704 172.734 174.900 -0.771 0.000 1.484 252 G CA -0.850 43.745 45.100 -0.842 0.000 0.813 252 G HN 0.112 nan 8.290 nan 0.000 0.515 253 R N -0.206 119.779 120.500 -0.857 0.000 2.564 253 R HA 0.660 4.967 4.340 -0.055 0.000 0.284 253 R C 0.019 176.220 176.300 -0.165 0.000 1.031 253 R CA -0.570 55.319 56.100 -0.353 0.000 0.904 253 R CB 2.492 32.697 30.300 -0.158 0.000 1.199 253 R HN 0.853 nan 8.270 nan 0.000 0.443 254 G N -0.238 108.521 108.800 -0.068 0.000 3.209 254 G HA2 0.213 4.140 3.960 -0.055 0.000 0.236 254 G HA3 0.213 4.140 3.960 -0.055 0.000 0.236 254 G C 0.390 175.295 174.900 0.009 0.000 1.329 254 G CA -0.463 44.640 45.100 0.005 0.000 1.015 254 G HN 0.433 nan 8.290 nan 0.000 0.571 255 S N -1.260 114.467 115.700 0.044 0.000 2.419 255 S HA -0.050 4.387 4.470 -0.055 0.000 0.233 255 S C 1.515 176.003 174.600 -0.188 0.000 1.016 255 S CA 1.421 59.604 58.200 -0.028 0.000 0.974 255 S CB -0.258 62.979 63.200 0.061 0.000 0.786 255 S HN 0.486 nan 8.310 nan 0.000 0.492 256 Y N 0.161 120.374 120.300 -0.146 0.000 2.594 256 Y HA 0.522 5.038 4.550 -0.056 0.000 0.283 256 Y C 0.984 176.758 175.900 -0.211 0.000 1.140 256 Y CA 0.017 57.950 58.100 -0.279 0.000 1.261 256 Y CB 0.023 38.199 38.460 -0.473 0.000 1.358 256 Y HN 0.136 nan 8.280 nan 0.000 0.513 257 A N 1.062 123.910 122.820 0.045 0.000 2.305 257 A HA 0.451 4.738 4.320 -0.055 0.000 0.322 257 A C -0.572 176.980 177.584 -0.054 0.000 1.187 257 A CA -0.651 51.388 52.037 0.004 0.000 0.825 257 A CB 0.585 19.622 19.000 0.062 0.000 1.164 257 A HN 0.161 nan 8.150 nan 0.000 0.498 258 K N 2.320 122.674 120.400 -0.077 0.000 2.227 258 K HA 0.513 4.801 4.320 -0.055 0.000 0.280 258 K C -1.296 175.255 176.600 -0.082 0.000 1.041 258 K CA -0.263 55.971 56.287 -0.088 0.000 0.905 258 K CB 0.765 33.222 32.500 -0.073 0.000 1.068 258 K HN 0.414 nan 8.250 nan 0.000 0.470 259 V N 6.301 126.145 119.914 -0.117 0.000 2.417 259 V HA 0.407 4.494 4.120 -0.055 0.000 0.291 259 V C -0.527 175.490 176.094 -0.129 0.000 1.024 259 V CA -0.886 61.350 62.300 -0.106 0.000 0.861 259 V CB 1.214 32.964 31.823 -0.121 0.000 0.985 259 V HN 0.686 nan 8.190 nan 0.000 0.436 260 L N 4.378 125.542 121.223 -0.099 0.000 2.341 260 L HA 0.568 4.875 4.340 -0.055 0.000 0.267 260 L C -0.428 176.342 176.870 -0.166 0.000 1.009 260 L CA -0.330 54.440 54.840 -0.115 0.000 0.819 260 L CB 2.023 44.048 42.059 -0.058 0.000 1.323 260 L HN 0.490 nan 8.230 nan 0.000 0.425 261 L N 3.813 124.890 121.223 -0.244 0.000 2.290 261 L HA 0.691 4.998 4.340 -0.055 0.000 0.284 261 L C -0.653 176.049 176.870 -0.281 0.000 1.078 261 L CA -0.466 54.143 54.840 -0.385 0.000 0.815 261 L CB 1.215 42.937 42.059 -0.561 0.000 1.162 261 L HN 0.576 nan 8.230 nan 0.000 0.435 262 V N 3.110 122.887 119.914 -0.229 0.000 3.141 262 V HA 0.698 4.785 4.120 -0.055 0.000 0.312 262 V C -0.964 175.119 176.094 -0.017 0.000 1.157 262 V CA -1.060 61.195 62.300 -0.075 0.000 1.041 262 V CB 2.048 33.865 31.823 -0.009 0.000 1.071 262 V HN 0.922 nan 8.190 nan 0.000 0.441 263 R N 2.063 122.629 120.500 0.109 0.000 2.538 263 R HA 0.561 4.868 4.340 -0.055 0.000 0.292 263 R C -1.874 174.520 176.300 0.157 0.000 1.008 263 R CA -0.813 55.337 56.100 0.082 0.000 0.896 263 R CB 1.888 32.161 30.300 -0.045 0.000 1.187 263 R HN 0.855 nan 8.270 nan 0.000 0.440 264 L N 5.842 127.147 121.223 0.137 0.000 2.407 264 L HA 0.187 4.494 4.340 -0.055 0.000 0.282 264 L C 0.882 177.641 176.870 -0.185 0.000 1.110 264 L CA 0.597 55.294 54.840 -0.238 0.000 0.863 264 L CB 0.572 42.558 42.059 -0.122 0.000 1.207 264 L HN 0.754 nan 8.230 nan 0.000 0.454 265 K N 3.866 124.123 120.400 -0.239 0.000 2.001 265 K HA -0.216 4.071 4.320 -0.055 0.000 0.214 265 K C 1.501 178.038 176.600 -0.106 0.000 1.050 265 K CA 2.231 58.437 56.287 -0.135 0.000 0.934 265 K CB -0.159 32.259 32.500 -0.137 0.000 0.718 265 K HN 0.701 nan 8.250 nan 0.000 0.443 266 K N 0.908 121.226 120.400 -0.136 0.000 2.515 266 K HA -0.078 4.209 4.320 -0.055 0.000 0.196 266 K C 1.137 177.704 176.600 -0.055 0.000 1.038 266 K CA 1.757 57.989 56.287 -0.091 0.000 0.967 266 K CB 0.025 32.463 32.500 -0.104 0.000 0.780 266 K HN 0.259 nan 8.250 nan 0.000 0.483 267 T N -3.515 111.012 114.554 -0.046 0.000 2.975 267 T HA 0.050 4.367 4.350 -0.055 0.000 0.261 267 T C 0.291 174.990 174.700 -0.001 0.000 0.984 267 T CA 0.245 62.341 62.100 -0.007 0.000 0.911 267 T CB 0.058 68.944 68.868 0.031 0.000 1.127 267 T HN 0.217 nan 8.240 nan 0.000 0.514 268 D N 1.201 121.593 120.400 -0.013 0.000 3.076 268 D HA -0.164 4.444 4.640 -0.055 0.000 0.218 268 D C -0.080 176.213 176.300 -0.010 0.000 1.156 268 D CA 0.689 54.687 54.000 -0.003 0.000 0.921 268 D CB -1.112 39.693 40.800 0.008 0.000 1.113 268 D HN 0.622 nan 8.370 nan 0.000 0.418 269 R N 0.286 120.772 120.500 -0.023 0.000 2.500 269 R HA 0.643 4.951 4.340 -0.055 0.000 0.277 269 R C 0.851 177.015 176.300 -0.227 0.000 1.026 269 R CA -0.585 55.434 56.100 -0.134 0.000 1.058 269 R CB 1.091 31.288 30.300 -0.172 0.000 1.078 269 R HN 0.343 nan 8.270 nan 0.000 0.509 270 I N -1.004 119.337 120.570 -0.382 0.000 2.525 270 I HA 0.547 4.684 4.170 -0.055 0.000 0.301 270 I C -1.201 174.572 176.117 -0.574 0.000 0.992 270 I CA -0.888 60.197 61.300 -0.359 0.000 1.162 270 I CB 1.266 39.070 38.000 -0.326 0.000 1.332 270 I HN 0.466 nan 8.210 nan 0.000 0.458 271 Y N 2.973 123.215 120.300 -0.096 0.000 2.588 271 Y HA 0.704 5.221 4.550 -0.055 0.000 0.343 271 Y C 0.164 175.999 175.900 -0.107 0.000 1.065 271 Y CA -0.956 57.130 58.100 -0.024 0.000 1.038 271 Y CB 1.894 40.345 38.460 -0.014 0.000 1.297 271 Y HN 0.833 nan 8.280 nan 0.000 0.467 272 A N 2.399 125.333 122.820 0.189 0.000 2.322 272 A HA 0.679 4.966 4.320 -0.055 0.000 0.269 272 A C -0.609 177.003 177.584 0.046 0.000 1.094 272 A CA -0.419 51.670 52.037 0.087 0.000 0.807 272 A CB 0.440 19.547 19.000 0.179 0.000 1.047 272 A HN 0.795 nan 8.150 nan 0.000 0.487 273 M N 2.358 121.949 119.600 -0.015 0.000 2.151 273 M HA 0.323 4.771 4.480 -0.055 0.000 0.290 273 M C -1.120 175.191 176.300 0.018 0.000 0.965 273 M CA -0.350 54.937 55.300 -0.022 0.000 0.930 273 M CB 1.258 33.808 32.600 -0.083 0.000 1.560 273 M HN 0.611 nan 8.290 nan 0.000 0.438 274 K N 3.994 124.437 120.400 0.071 0.000 2.297 274 K HA 0.428 4.715 4.320 -0.055 0.000 0.286 274 K C -1.080 175.567 176.600 0.078 0.000 1.053 274 K CA -0.429 55.915 56.287 0.095 0.000 0.940 274 K CB 1.466 34.051 32.500 0.142 0.000 1.019 274 K HN 0.512 nan 8.250 nan 0.000 0.475 275 V N 4.031 123.915 119.914 -0.051 0.000 2.350 275 V HA 0.205 4.292 4.120 -0.055 0.000 0.285 275 V C -0.277 175.680 176.094 -0.228 0.000 1.014 275 V CA -0.918 61.211 62.300 -0.285 0.000 0.831 275 V CB 1.510 33.176 31.823 -0.261 0.000 1.000 275 V HN 0.419 nan 8.190 nan 0.000 0.433 276 V N 5.247 125.003 119.914 -0.263 0.000 2.378 276 V HA 0.381 4.468 4.120 -0.055 0.000 0.288 276 V C 0.241 176.151 176.094 -0.307 0.000 1.016 276 V CA -1.083 61.100 62.300 -0.195 0.000 0.840 276 V CB 1.678 33.478 31.823 -0.037 0.000 0.994 276 V HN 0.785 nan 8.190 nan 0.000 0.431 277 K N 3.273 123.514 120.400 -0.265 0.000 2.401 277 K HA 0.202 4.489 4.320 -0.055 0.000 0.278 277 K C 0.918 177.369 176.600 -0.249 0.000 1.018 277 K CA -0.180 55.955 56.287 -0.253 0.000 0.981 277 K CB 1.052 33.439 32.500 -0.187 0.000 0.933 277 K HN 0.516 nan 8.250 nan 0.000 0.477 278 K N 2.020 122.246 120.400 -0.290 0.000 2.147 278 K HA -0.225 4.062 4.320 -0.055 0.000 0.205 278 K C 1.648 178.217 176.600 -0.051 0.000 1.049 278 K CA 1.816 57.934 56.287 -0.282 0.000 0.936 278 K CB 0.052 32.303 32.500 -0.415 0.000 0.722 278 K HN 0.669 nan 8.250 nan 0.000 0.446 279 E N 0.732 120.890 120.200 -0.071 0.000 2.331 279 E HA -0.205 4.112 4.350 -0.055 0.000 0.199 279 E C 1.390 177.954 176.600 -0.061 0.000 1.008 279 E CA 0.927 57.303 56.400 -0.040 0.000 0.843 279 E CB -0.109 29.554 29.700 -0.061 0.000 0.761 279 E HN 0.107 nan 8.360 nan 0.000 0.507 280 L N 0.839 121.997 121.223 -0.108 0.000 2.341 280 L HA 0.018 4.325 4.340 -0.055 0.000 0.214 280 L C 1.398 178.238 176.870 -0.050 0.000 1.115 280 L CA 0.762 55.501 54.840 -0.168 0.000 0.820 280 L CB 0.851 42.706 42.059 -0.339 0.000 0.944 280 L HN 0.351 nan 8.230 nan 0.000 0.452 281 V N -3.676 116.273 119.914 0.060 0.000 2.724 281 V HA 0.474 4.561 4.120 -0.055 0.000 0.341 281 V C -0.262 175.987 176.094 0.259 0.000 1.254 281 V CA -0.713 61.697 62.300 0.184 0.000 1.261 281 V CB -0.143 31.834 31.823 0.256 0.000 1.445 281 V HN 0.242 nan 8.190 nan 0.000 0.652 288 D N 0.357 120.845 120.400 0.146 0.000 2.460 288 D HA 0.113 4.721 4.640 -0.055 0.000 0.229 288 D C 0.958 177.348 176.300 0.151 0.000 1.170 288 D CA 0.006 54.084 54.000 0.131 0.000 0.827 288 D CB -0.140 40.701 40.800 0.069 0.000 0.973 288 D HN 0.509 nan 8.370 nan 0.000 0.496 289 W N 0.796 122.105 121.300 0.014 0.000 2.304 289 W HA -0.315 4.311 4.660 -0.056 0.000 0.315 289 W C 1.692 178.215 176.519 0.006 0.000 1.233 289 W CA 1.492 58.808 57.345 -0.049 0.000 1.261 289 W CB -0.153 29.235 29.460 -0.119 0.000 1.150 289 W HN -0.126 nan 8.180 nan 0.000 0.494 290 V N 0.600 120.749 119.914 0.391 0.000 2.255 290 V HA -0.370 3.718 4.120 -0.055 0.000 0.247 290 V C 2.514 178.680 176.094 0.120 0.000 1.051 290 V CA 2.243 64.774 62.300 0.385 0.000 1.018 290 V CB -1.292 30.811 31.823 0.467 0.000 0.641 290 V HN 0.206 nan 8.190 nan 0.000 0.445 291 Q N 0.003 119.811 119.800 0.014 0.000 2.119 291 Q HA -0.135 4.172 4.340 -0.055 0.000 0.201 291 Q C 2.402 178.206 176.000 -0.325 0.000 0.972 291 Q CA 2.145 57.823 55.803 -0.208 0.000 0.847 291 Q CB -0.836 27.812 28.738 -0.150 0.000 0.903 291 Q HN 0.736 nan 8.270 nan 0.000 0.433 292 T N 1.289 115.724 114.554 -0.199 0.000 2.737 292 T HA -0.103 4.215 4.350 -0.055 0.000 0.265 292 T C 1.603 176.134 174.700 -0.281 0.000 1.038 292 T CA 1.006 62.990 62.100 -0.194 0.000 1.144 292 T CB -0.023 68.729 68.868 -0.193 0.000 0.866 292 T HN 0.255 nan 8.240 nan 0.000 0.434 293 E N 1.398 121.329 120.200 -0.448 0.000 2.038 293 E HA -0.146 4.172 4.350 -0.055 0.000 0.195 293 E C 2.288 178.843 176.600 -0.075 0.000 1.000 293 E CA 1.107 57.228 56.400 -0.466 0.000 0.803 293 E CB -0.247 28.936 29.700 -0.861 0.000 0.750 293 E HN 0.430 nan 8.360 nan 0.000 0.448 294 K N -0.039 120.398 120.400 0.062 0.000 2.009 294 K HA -0.192 4.096 4.320 -0.055 0.000 0.210 294 K C 2.129 178.726 176.600 -0.006 0.000 1.049 294 K CA 1.602 57.953 56.287 0.107 0.000 0.929 294 K CB -0.193 32.281 32.500 -0.042 0.000 0.714 294 K HN 0.305 nan 8.250 nan 0.000 0.440 295 H N -0.718 118.314 119.070 -0.063 0.000 2.293 295 H HA -0.123 4.400 4.556 -0.055 0.000 0.300 295 H C 2.170 177.404 175.328 -0.157 0.000 1.082 295 H CA 1.352 57.335 56.048 -0.109 0.000 1.308 295 H CB 0.067 29.770 29.762 -0.097 0.000 1.375 295 H HN -0.030 nan 8.280 nan 0.000 0.495 296 V N 0.734 120.580 119.914 -0.115 0.000 2.255 296 V HA -0.292 3.795 4.120 -0.055 0.000 0.247 296 V C 2.048 177.893 176.094 -0.416 0.000 1.051 296 V CA 1.922 64.000 62.300 -0.370 0.000 1.018 296 V CB -0.843 30.623 31.823 -0.594 0.000 0.641 296 V HN 0.343 nan 8.190 nan 0.000 0.445 297 F N 0.677 120.487 119.950 -0.234 0.000 2.115 297 F HA -0.307 4.187 4.527 -0.055 0.000 0.300 297 F C 2.585 178.346 175.800 -0.065 0.000 1.092 297 F CA 2.076 60.038 58.000 -0.065 0.000 1.245 297 F CB -0.213 38.824 39.000 0.063 0.000 0.995 297 F HN 0.294 nan 8.300 nan 0.000 0.481 298 E N 0.359 120.612 120.200 0.088 0.000 2.006 298 E HA -0.225 4.092 4.350 -0.055 0.000 0.192 298 E C 1.976 178.595 176.600 0.032 0.000 0.993 298 E CA 1.542 57.945 56.400 0.005 0.000 0.808 298 E CB -0.768 28.878 29.700 -0.091 0.000 0.764 298 E HN 0.241 nan 8.360 nan 0.000 0.449 299 Q N 0.143 119.932 119.800 -0.019 0.000 2.325 299 Q HA -0.219 4.088 4.340 -0.055 0.000 0.211 299 Q C 1.732 177.767 176.000 0.057 0.000 0.988 299 Q CA 1.560 57.344 55.803 -0.032 0.000 0.887 299 Q CB -0.354 28.316 28.738 -0.113 0.000 0.915 299 Q HN 0.458 nan 8.270 nan 0.000 0.440 300 A N 0.646 123.484 122.820 0.031 0.000 2.353 300 A HA 0.095 4.382 4.320 -0.055 0.000 0.218 300 A C 0.625 178.296 177.584 0.145 0.000 1.760 300 A CA 0.369 52.461 52.037 0.091 0.000 0.638 300 A CB -0.542 18.430 19.000 -0.046 0.000 1.280 300 A HN 0.267 nan 8.150 nan 0.000 0.511 301 S N 0.207 116.006 115.700 0.165 0.000 4.557 301 S HA -0.204 4.233 4.470 -0.055 0.000 0.783 301 S C 0.657 175.324 174.600 0.112 0.000 1.193 301 S CA 1.198 59.500 58.200 0.170 0.000 1.167 301 S CB -0.563 62.749 63.200 0.186 0.000 2.192 301 S HN 1.454 nan 8.310 nan 0.000 0.319 302 N N 0.038 118.787 118.700 0.082 0.000 2.967 302 N HA -0.259 4.448 4.740 -0.055 0.000 0.218 302 N C -0.131 175.324 175.510 -0.092 0.000 0.870 302 N CA 1.930 54.988 53.050 0.014 0.000 1.030 302 N CB -1.342 37.165 38.487 0.033 0.000 1.027 302 N HN 0.937 nan 8.380 nan 0.000 0.603 303 H N 1.335 120.265 119.070 -0.233 0.000 2.764 303 H HA 0.129 4.652 4.556 -0.055 0.000 0.341 303 H C -1.473 173.632 175.328 -0.372 0.000 1.072 303 H CA -0.168 55.599 56.048 -0.468 0.000 1.444 303 H CB 1.159 30.425 29.762 -0.828 0.000 1.458 303 H HN 0.158 nan 8.280 nan 0.000 0.572 304 P HA -0.114 nan 4.420 nan 0.000 0.220 304 P C 0.321 177.401 177.300 -0.365 0.000 1.148 304 P CA 1.074 63.732 63.100 -0.737 0.000 0.803 304 P CB 0.141 31.053 31.700 -1.313 0.000 0.782 305 F N -0.883 119.153 119.950 0.143 0.000 2.668 305 F HA 0.372 4.868 4.527 -0.051 0.000 0.301 305 F C 0.845 176.719 175.800 0.124 0.000 1.106 305 F CA -0.737 57.354 58.000 0.152 0.000 1.289 305 F CB -0.361 38.728 39.000 0.149 0.000 1.006 305 F HN -0.246 nan 8.300 nan 0.000 0.535 306 L N -0.223 121.159 121.223 0.265 0.000 2.370 306 L HA 0.555 4.863 4.340 -0.055 0.000 0.266 306 L C -0.331 176.689 176.870 0.249 0.000 1.002 306 L CA -1.230 53.727 54.840 0.196 0.000 0.818 306 L CB 2.460 44.562 42.059 0.072 0.000 1.325 306 L HN -0.397 nan 8.230 nan 0.000 0.418 307 V N 1.890 121.998 119.914 0.322 0.000 2.479 307 V HA 0.273 4.361 4.120 -0.055 0.000 0.281 307 V C 0.887 177.277 176.094 0.494 0.000 1.031 307 V CA -0.019 62.495 62.300 0.355 0.000 1.038 307 V CB 0.687 32.702 31.823 0.320 0.000 0.981 307 V HN 0.874 nan 8.190 nan 0.000 0.478 308 G N 4.352 113.368 108.800 0.360 0.000 2.477 308 G HA2 0.559 4.486 3.960 -0.055 0.000 0.304 308 G HA3 0.559 4.486 3.960 -0.055 0.000 0.304 308 G C -0.832 174.231 174.900 0.272 0.000 1.175 308 G CA -0.731 44.569 45.100 0.334 0.000 0.907 308 G HN 0.619 nan 8.290 nan 0.000 0.509 309 L N 1.361 122.719 121.223 0.225 0.000 2.272 309 L HA 0.285 4.593 4.340 -0.055 0.000 0.289 309 L C 1.146 178.126 176.870 0.183 0.000 1.032 309 L CA -0.856 54.039 54.840 0.090 0.000 0.810 309 L CB 1.446 43.554 42.059 0.081 0.000 1.205 309 L HN 0.850 nan 8.230 nan 0.000 0.422 310 H N 3.496 122.591 119.070 0.041 0.000 2.355 310 H HA 0.083 4.606 4.556 -0.055 0.000 0.303 310 H C -0.097 175.231 175.328 -0.000 0.000 1.061 310 H CA 1.029 57.067 56.048 -0.017 0.000 1.368 310 H CB 0.813 30.401 29.762 -0.290 0.000 1.412 310 H HN 0.666 nan 8.280 nan 0.000 0.523 311 S N -1.237 114.532 115.700 0.114 0.000 2.578 311 S HA 0.454 4.892 4.470 -0.055 0.000 0.272 311 S C -1.395 173.252 174.600 0.077 0.000 1.145 311 S CA -0.919 57.353 58.200 0.120 0.000 0.835 311 S CB 1.601 64.938 63.200 0.229 0.000 1.104 311 S HN 0.260 nan 8.310 nan 0.000 0.458 312 C N 1.954 121.262 119.300 0.012 0.000 2.547 312 C HA 0.980 5.407 4.460 -0.055 0.000 0.313 312 C C -0.852 174.130 174.990 -0.014 0.000 1.191 312 C CA -0.669 58.169 59.018 -0.300 0.000 1.474 312 C CB 0.119 27.336 27.740 -0.872 0.000 2.081 312 C HN 0.914 nan 8.230 nan 0.000 0.476 313 F N 0.746 120.780 119.950 0.140 0.000 2.789 313 F HA 0.791 5.285 4.527 -0.054 0.000 0.319 313 F C -0.884 175.169 175.800 0.422 0.000 1.168 313 F CA -0.940 57.197 58.000 0.228 0.000 0.934 313 F CB 1.095 40.143 39.000 0.080 0.000 1.375 313 F HN 0.598 nan 8.300 nan 0.000 0.480 314 Q N 0.289 120.413 119.800 0.539 0.000 2.451 314 Q HA 0.778 5.085 4.340 -0.055 0.000 0.281 314 Q C -1.398 174.819 176.000 0.361 0.000 1.099 314 Q CA -0.810 55.213 55.803 0.366 0.000 0.806 314 Q CB 2.711 31.511 28.738 0.104 0.000 1.419 314 Q HN 0.928 nan 8.270 nan 0.000 0.427 315 T N -3.092 111.660 114.554 0.330 0.000 2.804 315 T HA 0.273 4.590 4.350 -0.055 0.000 0.272 315 T C 0.769 175.527 174.700 0.095 0.000 0.986 315 T CA -0.418 61.810 62.100 0.212 0.000 0.999 315 T CB 1.268 70.293 68.868 0.262 0.000 1.307 315 T HN 0.795 nan 8.240 nan 0.000 0.586 316 E N 0.073 120.314 120.200 0.069 0.000 2.153 316 E HA -0.147 4.170 4.350 -0.055 0.000 0.194 316 E C 1.861 178.452 176.600 -0.015 0.000 0.988 316 E CA 1.559 57.978 56.400 0.032 0.000 0.811 316 E CB -0.074 29.648 29.700 0.037 0.000 0.746 316 E HN 0.699 nan 8.360 nan 0.000 0.466 317 S N -1.056 114.631 115.700 -0.021 0.000 2.506 317 S HA 0.209 4.646 4.470 -0.055 0.000 0.219 317 S C 0.729 175.223 174.600 -0.177 0.000 1.031 317 S CA -0.577 57.578 58.200 -0.075 0.000 0.911 317 S CB 0.489 63.665 63.200 -0.039 0.000 0.812 317 S HN -0.001 nan 8.310 nan 0.000 0.497 318 R N 0.118 120.506 120.500 -0.187 0.000 2.795 318 R HA 0.676 4.983 4.340 -0.055 0.000 0.275 318 R C -1.430 174.577 176.300 -0.489 0.000 0.981 318 R CA -0.716 55.147 56.100 -0.394 0.000 0.917 318 R CB 1.689 31.662 30.300 -0.545 0.000 1.202 318 R HN 0.171 nan 8.270 nan 0.000 0.469 319 L N 1.820 122.637 121.223 -0.677 0.000 2.334 319 L HA 0.589 4.896 4.340 -0.055 0.000 0.275 319 L C -0.906 175.528 176.870 -0.727 0.000 1.036 319 L CA -0.591 53.842 54.840 -0.679 0.000 0.807 319 L CB 0.848 42.408 42.059 -0.832 0.000 1.231 319 L HN 0.427 nan 8.230 nan 0.000 0.438 320 F N 1.428 121.149 119.950 -0.380 0.000 2.518 320 F HA 0.480 4.974 4.527 -0.055 0.000 0.323 320 F C -0.576 174.928 175.800 -0.493 0.000 1.129 320 F CA -0.394 57.326 58.000 -0.466 0.000 0.920 320 F CB 1.564 39.927 39.000 -1.062 0.000 1.160 320 F HN 0.115 nan 8.300 nan 0.000 0.440 321 F N 2.977 122.890 119.950 -0.062 0.000 2.402 321 F HA 0.543 5.038 4.527 -0.053 0.000 0.355 321 F C -0.237 175.439 175.800 -0.207 0.000 1.123 321 F CA -1.215 56.702 58.000 -0.139 0.000 1.021 321 F CB 1.357 40.262 39.000 -0.158 0.000 1.160 321 F HN 0.020 nan 8.300 nan 0.000 0.451 322 V N 5.880 125.744 119.914 -0.082 0.000 2.406 322 V HA 0.508 4.596 4.120 -0.055 0.000 0.272 322 V C 0.230 176.297 176.094 -0.045 0.000 1.043 322 V CA -0.478 61.761 62.300 -0.102 0.000 0.915 322 V CB 0.603 32.330 31.823 -0.160 0.000 0.988 322 V HN 0.661 nan 8.190 nan 0.000 0.466 323 I N 0.956 121.543 120.570 0.027 0.000 3.264 323 I HA 0.675 4.812 4.170 -0.055 0.000 0.315 323 I C -0.316 175.977 176.117 0.293 0.000 1.154 323 I CA -1.273 60.078 61.300 0.085 0.000 0.962 323 I CB 2.166 40.128 38.000 -0.063 0.000 1.265 323 I HN 0.424 nan 8.210 nan 0.000 0.463 324 E N 1.620 122.001 120.200 0.302 0.000 2.376 324 E HA 0.012 4.330 4.350 -0.055 0.000 0.266 324 E C -1.478 175.304 176.600 0.303 0.000 1.009 324 E CA -0.172 56.419 56.400 0.319 0.000 0.902 324 E CB 0.480 30.332 29.700 0.253 0.000 0.972 324 E HN 0.453 nan 8.360 nan 0.000 0.439 325 Y N 3.696 124.079 120.300 0.138 0.000 2.531 325 Y HA 0.166 4.684 4.550 -0.053 0.000 0.347 325 Y C -0.832 175.158 175.900 0.151 0.000 1.024 325 Y CA -0.641 57.529 58.100 0.117 0.000 1.306 325 Y CB 0.338 38.831 38.460 0.056 0.000 1.149 325 Y HN 0.178 nan 8.280 nan 0.000 0.527 326 V N 7.840 127.709 119.914 -0.076 0.000 2.350 326 V HA 0.214 4.301 4.120 -0.055 0.000 0.285 326 V C -0.071 175.903 176.094 -0.199 0.000 1.014 326 V CA -0.713 61.521 62.300 -0.109 0.000 0.831 326 V CB 1.134 32.981 31.823 0.042 0.000 1.000 326 V HN 0.840 nan 8.190 nan 0.000 0.433 327 N N 3.192 121.698 118.700 -0.324 0.000 2.291 327 N HA 0.147 4.855 4.740 -0.055 0.000 0.244 327 N C 0.891 176.248 175.510 -0.254 0.000 1.216 327 N CA 0.266 53.113 53.050 -0.338 0.000 0.879 327 N CB 1.170 39.375 38.487 -0.471 0.000 1.167 327 N HN 0.582 nan 8.380 nan 0.000 0.515 328 G N -0.666 108.030 108.800 -0.173 0.000 3.371 328 G HA2 0.513 4.441 3.960 -0.055 0.000 0.248 328 G HA3 0.513 4.441 3.960 -0.055 0.000 0.248 328 G C 0.742 175.570 174.900 -0.120 0.000 1.161 328 G CA 0.068 45.105 45.100 -0.105 0.000 0.796 328 G HN 0.652 nan 8.290 nan 0.000 0.539 329 G N 0.570 109.216 108.800 -0.256 0.000 2.584 329 G HA2 0.174 4.101 3.960 -0.055 0.000 0.229 329 G HA3 0.174 4.101 3.960 -0.055 0.000 0.229 329 G C -0.643 174.190 174.900 -0.111 0.000 1.320 329 G CA 0.096 45.052 45.100 -0.241 0.000 0.891 329 G HN 1.193 nan 8.290 nan 0.000 0.573 330 D N -1.851 118.527 120.400 -0.037 0.000 2.599 330 D HA 0.516 5.123 4.640 -0.055 0.000 0.252 330 D C 1.315 177.627 176.300 0.020 0.000 1.232 330 D CA -0.515 53.480 54.000 -0.009 0.000 0.819 330 D CB 0.399 41.210 40.800 0.018 0.000 1.401 330 D HN 0.577 nan 8.370 nan 0.000 0.429 331 L N -0.379 120.822 121.223 -0.037 0.000 2.187 331 L HA -0.160 4.147 4.340 -0.055 0.000 0.213 331 L C 2.241 179.142 176.870 0.051 0.000 1.100 331 L CA 1.186 55.995 54.840 -0.052 0.000 0.765 331 L CB -0.434 41.558 42.059 -0.112 0.000 0.904 331 L HN 0.490 nan 8.230 nan 0.000 0.437 332 M N -0.023 119.624 119.600 0.078 0.000 2.126 332 M HA -0.281 4.166 4.480 -0.055 0.000 0.259 332 M C 2.144 178.513 176.300 0.114 0.000 1.073 332 M CA 2.009 57.368 55.300 0.098 0.000 1.103 332 M CB -0.776 31.894 32.600 0.117 0.000 1.284 332 M HN 0.061 nan 8.290 nan 0.000 0.420 333 F N -0.190 119.769 119.950 0.015 0.000 2.087 333 F HA -0.345 4.167 4.527 -0.026 0.000 0.299 333 F C 2.499 178.295 175.800 -0.007 0.000 1.100 333 F CA 2.667 60.673 58.000 0.010 0.000 1.226 333 F CB -0.739 38.270 39.000 0.015 0.000 0.983 333 F HN 0.484 nan 8.300 nan 0.000 0.479 334 H N -0.811 118.311 119.070 0.086 0.000 2.387 334 H HA -0.179 4.355 4.556 -0.036 0.000 0.299 334 H C 2.135 177.380 175.328 -0.139 0.000 1.090 334 H CA 2.159 58.154 56.048 -0.088 0.000 1.332 334 H CB -0.055 29.585 29.762 -0.205 0.000 1.386 334 H HN 0.093 nan 8.280 nan 0.000 0.516 335 M N 0.072 119.612 119.600 -0.100 0.000 2.175 335 M HA -0.120 4.328 4.480 -0.055 0.000 0.264 335 M C 2.193 178.390 176.300 -0.173 0.000 1.063 335 M CA 1.343 56.563 55.300 -0.133 0.000 1.119 335 M CB -0.865 31.715 32.600 -0.034 0.000 1.377 335 M HN 0.402 nan 8.290 nan 0.000 0.415 336 Q N -0.614 119.073 119.800 -0.188 0.000 2.030 336 Q HA -0.173 4.134 4.340 -0.055 0.000 0.204 336 Q C 2.355 178.201 176.000 -0.257 0.000 0.986 336 Q CA 1.518 57.184 55.803 -0.228 0.000 0.843 336 Q CB -0.090 28.461 28.738 -0.311 0.000 0.904 336 Q HN 0.183 nan 8.270 nan 0.000 0.420 337 R N 0.130 120.439 120.500 -0.318 0.000 2.066 337 R HA -0.091 4.216 4.340 -0.055 0.000 0.232 337 R C 1.972 178.134 176.300 -0.230 0.000 1.131 337 R CA 1.482 57.430 56.100 -0.253 0.000 0.955 337 R CB -0.259 29.912 30.300 -0.216 0.000 0.851 337 R HN 0.321 nan 8.270 nan 0.000 0.432 338 Q N 0.110 119.715 119.800 -0.325 0.000 2.245 338 Q HA 0.042 4.349 4.340 -0.055 0.000 0.201 338 Q C 0.731 176.622 176.000 -0.183 0.000 0.955 338 Q CA 0.394 56.025 55.803 -0.287 0.000 0.870 338 Q CB 0.118 28.594 28.738 -0.436 0.000 0.945 338 Q HN 0.202 nan 8.270 nan 0.000 0.461 339 R N -0.705 119.695 120.500 -0.166 0.000 3.471 339 R HA -0.166 4.141 4.340 -0.055 0.000 0.317 339 R C 0.360 176.604 176.300 -0.092 0.000 0.656 339 R CA 1.949 57.982 56.100 -0.113 0.000 1.624 339 R CB -1.231 29.012 30.300 -0.094 0.000 1.657 339 R HN 0.345 nan 8.270 nan 0.000 0.468 340 K N 0.077 120.416 120.400 -0.101 0.000 2.592 340 K HA 0.440 4.727 4.320 -0.055 0.000 0.259 340 K C -1.221 175.332 176.600 -0.079 0.000 0.937 340 K CA -0.423 55.818 56.287 -0.076 0.000 0.874 340 K CB 1.226 33.680 32.500 -0.076 0.000 1.339 340 K HN -0.007 nan 8.250 nan 0.000 0.425 341 L N 4.303 125.505 121.223 -0.035 0.000 2.343 341 L HA 0.555 4.862 4.340 -0.055 0.000 0.275 341 L C -2.046 174.793 176.870 -0.053 0.000 1.056 341 L CA -2.305 52.523 54.840 -0.020 0.000 0.804 341 L CB 1.234 43.384 42.059 0.152 0.000 1.203 341 L HN 0.509 nan 8.230 nan 0.000 0.440 342 P HA -0.034 nan 4.420 nan 0.000 0.267 342 P C 0.384 177.700 177.300 0.027 0.000 1.200 342 P CA -0.065 62.960 63.100 -0.126 0.000 0.772 342 P CB 0.622 32.143 31.700 -0.299 0.000 0.855 343 E N 1.761 121.993 120.200 0.053 0.000 2.153 343 E HA -0.270 4.047 4.350 -0.055 0.000 0.194 343 E C 1.531 178.210 176.600 0.132 0.000 0.988 343 E CA 1.002 57.488 56.400 0.142 0.000 0.811 343 E CB 0.049 29.831 29.700 0.137 0.000 0.746 343 E HN 0.523 nan 8.360 nan 0.000 0.466 344 E N -0.081 120.167 120.200 0.079 0.000 2.077 344 E HA -0.229 4.088 4.350 -0.055 0.000 0.193 344 E C 1.878 178.572 176.600 0.156 0.000 0.989 344 E CA 1.133 57.574 56.400 0.068 0.000 0.800 344 E CB -0.114 29.637 29.700 0.084 0.000 0.746 344 E HN 0.555 nan 8.360 nan 0.000 0.452 345 H N -0.801 118.281 119.070 0.020 0.000 2.357 345 H HA -0.042 4.483 4.556 -0.051 0.000 0.301 345 H C 2.091 177.480 175.328 0.102 0.000 1.082 345 H CA 0.805 56.851 56.048 -0.004 0.000 1.342 345 H CB 0.136 29.953 29.762 0.092 0.000 1.389 345 H HN 0.261 nan 8.280 nan 0.000 0.511 346 A N 1.357 124.402 122.820 0.376 0.000 1.933 346 A HA -0.176 4.111 4.320 -0.055 0.000 0.218 346 A C 2.335 180.174 177.584 0.425 0.000 1.175 346 A CA 1.216 53.504 52.037 0.419 0.000 0.628 346 A CB -0.508 18.694 19.000 0.337 0.000 0.814 346 A HN 0.284 nan 8.150 nan 0.000 0.444 347 R N -1.531 119.181 120.500 0.353 0.000 2.083 347 R HA -0.194 4.114 4.340 -0.055 0.000 0.237 347 R C 1.988 178.440 176.300 0.252 0.000 1.137 347 R CA 2.022 58.278 56.100 0.260 0.000 0.951 347 R CB -0.503 29.671 30.300 -0.210 0.000 0.851 347 R HN 0.520 nan 8.270 nan 0.000 0.434 348 F N 0.382 120.303 119.950 -0.049 0.000 2.095 348 F HA -0.268 4.225 4.527 -0.057 0.000 0.298 348 F C 1.624 177.350 175.800 -0.124 0.000 1.104 348 F CA 1.641 59.527 58.000 -0.190 0.000 1.232 348 F CB -0.402 38.339 39.000 -0.433 0.000 0.987 348 F HN 0.041 nan 8.300 nan 0.000 0.475 349 Y N 0.569 121.011 120.300 0.236 0.000 2.200 349 Y HA -0.177 4.339 4.550 -0.056 0.000 0.290 349 Y C 3.010 178.948 175.900 0.063 0.000 1.137 349 Y CA 1.305 59.471 58.100 0.109 0.000 1.163 349 Y CB -1.448 37.123 38.460 0.185 0.000 0.988 349 Y HN 0.191 nan 8.280 nan 0.000 0.518 350 S N -0.338 115.585 115.700 0.371 0.000 2.423 350 S HA -0.107 4.330 4.470 -0.055 0.000 0.231 350 S C 2.247 177.080 174.600 0.389 0.000 1.014 350 S CA 0.610 59.062 58.200 0.419 0.000 0.965 350 S CB -0.818 62.731 63.200 0.581 0.000 0.785 350 S HN 0.350 nan 8.310 nan 0.000 0.495 351 A N 2.459 125.435 122.820 0.261 0.000 1.845 351 A HA -0.132 4.156 4.320 -0.055 0.000 0.215 351 A C 2.219 179.830 177.584 0.045 0.000 1.195 351 A CA 1.582 53.634 52.037 0.025 0.000 0.616 351 A CB -0.822 17.945 19.000 -0.387 0.000 0.832 351 A HN 0.617 nan 8.150 nan 0.000 0.443 352 E N -0.449 119.582 120.200 -0.282 0.000 2.110 352 E HA -0.167 4.150 4.350 -0.055 0.000 0.193 352 E C 1.948 178.433 176.600 -0.192 0.000 0.988 352 E CA 1.241 57.306 56.400 -0.559 0.000 0.804 352 E CB -0.328 28.636 29.700 -1.226 0.000 0.745 352 E HN 0.706 nan 8.360 nan 0.000 0.458 353 I N 0.901 121.450 120.570 -0.035 0.000 2.179 353 I HA -0.256 3.881 4.170 -0.055 0.000 0.242 353 I C 2.489 178.679 176.117 0.122 0.000 1.088 353 I CA 0.780 62.103 61.300 0.039 0.000 1.357 353 I CB -0.199 37.843 38.000 0.071 0.000 1.051 353 I HN -0.020 nan 8.210 nan 0.000 0.409 354 S N 0.855 116.735 115.700 0.300 0.000 2.374 354 S HA -0.186 4.251 4.470 -0.055 0.000 0.227 354 S C 1.995 176.888 174.600 0.488 0.000 1.037 354 S CA 1.438 59.966 58.200 0.546 0.000 1.024 354 S CB -0.392 63.177 63.200 0.615 0.000 0.861 354 S HN 0.310 nan 8.310 nan 0.000 0.456 355 L N 0.817 122.309 121.223 0.448 0.000 2.027 355 L HA -0.136 4.171 4.340 -0.055 0.000 0.206 355 L C 2.784 179.766 176.870 0.187 0.000 1.074 355 L CA 1.218 56.278 54.840 0.366 0.000 0.745 355 L CB -0.696 41.703 42.059 0.566 0.000 0.898 355 L HN 0.328 nan 8.230 nan 0.000 0.433 356 A N 0.123 123.062 122.820 0.198 0.000 1.892 356 A HA -0.223 4.065 4.320 -0.055 0.000 0.218 356 A C 2.236 179.642 177.584 -0.296 0.000 1.188 356 A CA 1.743 53.713 52.037 -0.113 0.000 0.631 356 A CB -0.856 18.136 19.000 -0.014 0.000 0.822 356 A HN 0.367 nan 8.150 nan 0.000 0.447 357 L N -0.795 120.235 121.223 -0.322 0.000 2.017 357 L HA -0.220 4.087 4.340 -0.055 0.000 0.208 357 L C 2.572 178.930 176.870 -0.853 0.000 1.073 357 L CA 1.742 56.170 54.840 -0.687 0.000 0.745 357 L CB -0.670 40.849 42.059 -0.900 0.000 0.894 357 L HN 0.553 nan 8.230 nan 0.000 0.432 358 N N -0.289 118.184 118.700 -0.379 0.000 2.069 358 N HA -0.307 4.400 4.740 -0.055 0.000 0.191 358 N C 1.909 177.215 175.510 -0.339 0.000 1.031 358 N CA 1.653 54.524 53.050 -0.298 0.000 0.852 358 N CB -0.356 37.823 38.487 -0.513 0.000 1.018 358 N HN 0.316 nan 8.380 nan 0.000 0.423 359 Y N 0.146 120.197 120.300 -0.415 0.000 2.128 359 Y HA -0.193 4.324 4.550 -0.055 0.000 0.284 359 Y C 1.938 177.622 175.900 -0.360 0.000 1.154 359 Y CA 1.367 59.251 58.100 -0.360 0.000 1.149 359 Y CB -0.495 37.688 38.460 -0.461 0.000 0.976 359 Y HN 0.098 nan 8.280 nan 0.000 0.505 360 L N 0.388 121.436 121.223 -0.292 0.000 2.013 360 L HA -0.304 4.003 4.340 -0.055 0.000 0.212 360 L C 2.429 179.109 176.870 -0.317 0.000 1.073 360 L CA 2.258 56.909 54.840 -0.315 0.000 0.753 360 L CB -1.521 40.346 42.059 -0.320 0.000 0.890 360 L HN 0.436 nan 8.230 nan 0.000 0.432 361 H N -0.712 118.040 119.070 -0.530 0.000 2.353 361 H HA -0.139 4.384 4.556 -0.055 0.000 0.300 361 H C 1.858 176.806 175.328 -0.633 0.000 1.090 361 H CA 1.018 56.482 56.048 -0.973 0.000 1.327 361 H CB 0.174 29.160 29.762 -1.292 0.000 1.383 361 H HN 0.551 nan 8.280 nan 0.000 0.508 362 E N 1.309 121.328 120.200 -0.303 0.000 2.472 362 E HA -0.115 4.202 4.350 -0.055 0.000 0.200 362 E C 1.337 177.814 176.600 -0.206 0.000 1.046 362 E CA 0.539 56.817 56.400 -0.205 0.000 0.871 362 E CB 0.037 29.615 29.700 -0.203 0.000 0.806 362 E HN 0.347 nan 8.360 nan 0.000 0.533 363 R N -0.038 120.302 120.500 -0.266 0.000 2.507 363 R HA 0.175 4.482 4.340 -0.055 0.000 0.298 363 R C 0.571 176.806 176.300 -0.109 0.000 0.999 363 R CA 0.471 56.437 56.100 -0.224 0.000 1.082 363 R CB 0.851 30.948 30.300 -0.340 0.000 1.246 363 R HN 0.313 nan 8.270 nan 0.000 0.553 364 G N 1.141 109.937 108.800 -0.007 0.000 2.160 364 G HA2 -0.268 3.659 3.960 -0.055 0.000 0.244 364 G HA3 -0.268 3.659 3.960 -0.055 0.000 0.244 364 G C -0.016 174.971 174.900 0.145 0.000 1.022 364 G CA -0.080 45.096 45.100 0.126 0.000 0.741 364 G HN 0.273 nan 8.290 nan 0.000 0.508 365 I N 0.866 121.501 120.570 0.108 0.000 2.389 365 I HA 0.442 4.579 4.170 -0.055 0.000 0.288 365 I C 0.534 176.800 176.117 0.247 0.000 0.999 365 I CA -1.125 60.238 61.300 0.104 0.000 1.129 365 I CB 1.563 39.541 38.000 -0.036 0.000 1.288 365 I HN -0.020 nan 8.210 nan 0.000 0.444 366 I N 5.969 126.702 120.570 0.270 0.000 2.312 366 I HA 0.072 4.209 4.170 -0.055 0.000 0.291 366 I C 0.665 176.924 176.117 0.237 0.000 1.031 366 I CA -0.429 61.053 61.300 0.303 0.000 1.293 366 I CB 0.741 38.889 38.000 0.246 0.000 1.403 366 I HN 0.635 nan 8.210 nan 0.000 0.484 367 Y N 7.331 127.683 120.300 0.086 0.000 2.089 367 Y HA -0.205 4.311 4.550 -0.057 0.000 0.282 367 Y C 1.819 177.729 175.900 0.016 0.000 1.139 367 Y CA 1.499 59.609 58.100 0.016 0.000 1.123 367 Y CB 0.030 38.469 38.460 -0.035 0.000 0.980 367 Y HN 0.598 nan 8.280 nan 0.000 0.493 368 R N -0.952 119.515 120.500 -0.055 0.000 3.840 368 R HA -0.221 4.086 4.340 -0.055 0.000 0.464 368 R C -0.298 175.810 176.300 -0.320 0.000 0.986 368 R CA 1.163 57.178 56.100 -0.142 0.000 1.305 368 R CB -1.965 28.302 30.300 -0.055 0.000 1.950 368 R HN 0.390 nan 8.270 nan 0.000 0.526 369 D N 0.314 120.291 120.400 -0.705 0.000 2.760 369 D HA 0.148 4.755 4.640 -0.055 0.000 0.314 369 D C -0.816 175.124 176.300 -0.599 0.000 1.464 369 D CA -0.378 53.255 54.000 -0.610 0.000 0.797 369 D CB 0.358 40.831 40.800 -0.544 0.000 1.149 369 D HN 0.030 nan 8.370 nan 0.000 0.455 370 L N 2.248 123.246 121.223 -0.375 0.000 2.462 370 L HA 0.286 4.593 4.340 -0.055 0.000 0.272 370 L C -0.107 176.488 176.870 -0.458 0.000 1.166 370 L CA 0.810 55.600 54.840 -0.083 0.000 0.880 370 L CB -0.183 41.933 42.059 0.095 0.000 1.142 370 L HN 0.149 nan 8.230 nan 0.000 0.473 371 K N 2.818 122.947 120.400 -0.452 0.000 2.642 371 K HA 0.280 4.567 4.320 -0.055 0.000 0.290 371 K C 0.146 176.594 176.600 -0.254 0.000 1.006 371 K CA -0.979 54.827 56.287 -0.803 0.000 0.869 371 K CB 0.504 32.446 32.500 -0.930 0.000 1.499 371 K HN 0.370 nan 8.250 nan 0.000 0.403 372 L N 0.680 121.849 121.223 -0.089 0.000 2.081 372 L HA -0.252 4.055 4.340 -0.055 0.000 0.212 372 L C 1.567 178.439 176.870 0.004 0.000 1.080 372 L CA 2.064 56.912 54.840 0.013 0.000 0.754 372 L CB -0.624 41.487 42.059 0.087 0.000 0.893 372 L HN 0.831 nan 8.230 nan 0.000 0.433 373 D N -2.100 118.304 120.400 0.006 0.000 2.340 373 D HA -0.096 4.511 4.640 -0.055 0.000 0.220 373 D C 1.089 177.396 176.300 0.012 0.000 1.039 373 D CA 0.317 54.334 54.000 0.030 0.000 0.866 373 D CB -0.355 40.480 40.800 0.059 0.000 0.913 373 D HN 0.265 nan 8.370 nan 0.000 0.523 374 N N 0.051 118.742 118.700 -0.015 0.000 2.280 374 N HA 0.064 4.771 4.740 -0.055 0.000 0.192 374 N C -0.454 175.075 175.510 0.031 0.000 1.109 374 N CA 0.037 53.093 53.050 0.010 0.000 0.855 374 N CB 1.294 39.789 38.487 0.013 0.000 0.974 374 N HN 0.035 nan 8.380 nan 0.000 0.482 375 V N 2.643 122.560 119.914 0.006 0.000 2.277 375 V HA 0.318 4.405 4.120 -0.055 0.000 0.269 375 V C 0.444 176.529 176.094 -0.014 0.000 1.036 375 V CA -0.592 61.705 62.300 -0.005 0.000 0.821 375 V CB 0.845 32.650 31.823 -0.029 0.000 1.052 375 V HN 0.030 nan 8.190 nan 0.000 0.462 376 L N 4.898 126.127 121.223 0.011 0.000 2.456 376 L HA 0.557 4.864 4.340 -0.055 0.000 0.257 376 L C -0.302 176.576 176.870 0.013 0.000 1.162 376 L CA -0.512 54.335 54.840 0.011 0.000 0.808 376 L CB 0.991 43.073 42.059 0.039 0.000 1.136 376 L HN 0.394 nan 8.230 nan 0.000 0.466 377 L N 0.769 121.993 121.223 0.001 0.000 2.341 377 L HA 0.322 4.629 4.340 -0.055 0.000 0.278 377 L C -0.454 176.442 176.870 0.043 0.000 1.005 377 L CA -0.967 53.896 54.840 0.037 0.000 0.818 377 L CB 1.794 43.862 42.059 0.016 0.000 1.259 377 L HN 0.613 nan 8.230 nan 0.000 0.418 378 D N 0.300 120.759 120.400 0.100 0.000 2.414 378 D HA 0.034 4.641 4.640 -0.055 0.000 0.251 378 D C 1.173 177.503 176.300 0.050 0.000 1.252 378 D CA -0.181 53.865 54.000 0.077 0.000 0.999 378 D CB 0.604 41.487 40.800 0.139 0.000 1.093 378 D HN 0.490 nan 8.370 nan 0.000 0.515 379 S N -1.062 114.657 115.700 0.031 0.000 2.442 379 S HA -0.170 4.267 4.470 -0.055 0.000 0.236 379 S C 1.087 175.692 174.600 0.009 0.000 1.007 379 S CA 0.691 58.897 58.200 0.010 0.000 0.965 379 S CB -0.381 62.831 63.200 0.019 0.000 0.773 379 S HN 0.512 nan 8.310 nan 0.000 0.504 380 E N 0.521 120.749 120.200 0.046 0.000 2.460 380 E HA 0.271 4.589 4.350 -0.055 0.000 0.200 380 E C 1.391 177.950 176.600 -0.068 0.000 1.011 380 E CA 0.639 57.048 56.400 0.015 0.000 0.912 380 E CB 0.323 30.093 29.700 0.116 0.000 0.953 380 E HN 0.688 nan 8.360 nan 0.000 0.494 381 G N 1.363 110.158 108.800 -0.009 0.000 2.168 381 G HA2 -0.168 3.759 3.960 -0.055 0.000 0.197 381 G HA3 -0.168 3.759 3.960 -0.055 0.000 0.197 381 G C 0.076 175.003 174.900 0.045 0.000 0.997 381 G CA -0.410 44.686 45.100 -0.007 0.000 0.658 381 G HN 0.242 nan 8.290 nan 0.000 0.513 382 H N 0.291 119.508 119.070 0.245 0.000 2.511 382 H HA 0.528 5.052 4.556 -0.053 0.000 0.346 382 H C 1.143 176.606 175.328 0.226 0.000 1.128 382 H CA 0.442 56.675 56.048 0.309 0.000 1.342 382 H CB 1.420 31.396 29.762 0.357 0.000 1.470 382 H HN 0.525 nan 8.280 nan 0.000 0.546 383 I N -0.512 120.203 120.570 0.243 0.000 2.764 383 I HA 0.332 4.469 4.170 -0.055 0.000 0.294 383 I C -0.137 176.097 176.117 0.195 0.000 1.045 383 I CA -0.182 61.203 61.300 0.141 0.000 1.340 383 I CB 0.587 38.615 38.000 0.048 0.000 1.436 383 I HN 0.294 nan 8.210 nan 0.000 0.567 384 K N 4.927 125.416 120.400 0.149 0.000 2.565 384 K HA 0.529 4.816 4.320 -0.055 0.000 0.249 384 K C -1.405 175.244 176.600 0.081 0.000 0.958 384 K CA -0.601 55.786 56.287 0.167 0.000 0.806 384 K CB 1.723 34.328 32.500 0.175 0.000 1.194 384 K HN 0.618 nan 8.250 nan 0.000 0.434 385 L N 2.031 123.280 121.223 0.043 0.000 2.416 385 L HA 0.256 4.564 4.340 -0.055 0.000 0.272 385 L C 0.659 177.495 176.870 -0.056 0.000 1.161 385 L CA 0.230 55.038 54.840 -0.052 0.000 0.845 385 L CB 1.011 42.896 42.059 -0.289 0.000 1.119 385 L HN 0.627 nan 8.230 nan 0.000 0.464 386 T N 0.648 115.155 114.554 -0.078 0.000 2.864 386 T HA 0.292 4.609 4.350 -0.055 0.000 0.289 386 T C -1.076 173.439 174.700 -0.308 0.000 1.082 386 T CA -0.325 61.617 62.100 -0.263 0.000 1.009 386 T CB 1.269 70.080 68.868 -0.096 0.000 1.234 386 T HN 0.739 nan 8.240 nan 0.000 0.526 387 D N 0.871 120.963 120.400 -0.513 0.000 4.161 387 D HA -0.155 4.452 4.640 -0.055 0.000 0.246 387 D C -0.416 175.701 176.300 -0.305 0.000 1.064 387 D CA 0.706 54.500 54.000 -0.342 0.000 1.187 387 D CB -1.112 39.604 40.800 -0.140 0.000 0.871 387 D HN 0.684 nan 8.370 nan 0.000 0.413 388 Y N 0.071 120.232 120.300 -0.231 0.000 2.493 388 Y HA 0.270 4.788 4.550 -0.054 0.000 0.275 388 Y C 2.340 178.050 175.900 -0.317 0.000 1.183 388 Y CA -0.126 57.815 58.100 -0.266 0.000 1.258 388 Y CB 0.717 38.883 38.460 -0.489 0.000 1.108 388 Y HN 0.419 nan 8.280 nan 0.000 0.521 389 G N 0.310 109.006 108.800 -0.173 0.000 2.470 389 G HA2 -0.260 3.667 3.960 -0.055 0.000 0.220 389 G HA3 -0.260 3.667 3.960 -0.055 0.000 0.220 389 G C 1.348 176.185 174.900 -0.105 0.000 1.121 389 G CA 0.764 45.763 45.100 -0.168 0.000 0.766 389 G HN 0.326 nan 8.290 nan 0.000 0.553 390 M N 0.056 119.592 119.600 -0.106 0.000 2.441 390 M HA 0.346 4.793 4.480 -0.055 0.000 0.244 390 M C 0.820 177.079 176.300 -0.068 0.000 1.122 390 M CA -0.555 54.693 55.300 -0.087 0.000 1.041 390 M CB 0.113 32.625 32.600 -0.146 0.000 1.438 390 M HN 0.019 nan 8.290 nan 0.000 0.484 391 C N 2.068 121.332 119.300 -0.060 0.000 2.665 391 C HA 0.190 4.617 4.460 -0.055 0.000 0.416 391 C C 0.657 175.639 174.990 -0.014 0.000 1.305 391 C CA -0.335 58.678 59.018 -0.009 0.000 1.903 391 C CB -0.462 27.273 27.740 -0.007 0.000 2.704 391 C HN 0.253 nan 8.230 nan 0.000 0.629 392 K N 2.012 122.424 120.400 0.020 0.000 2.182 392 K HA 0.401 4.688 4.320 -0.055 0.000 0.262 392 K C -0.147 176.460 176.600 0.012 0.000 0.957 392 K CA -0.100 56.190 56.287 0.004 0.000 0.842 392 K CB 0.714 33.211 32.500 -0.006 0.000 1.099 392 K HN 0.775 nan 8.250 nan 0.000 0.438 393 E N 2.068 122.264 120.200 -0.007 0.000 3.898 393 E HA 0.415 4.733 4.350 -0.055 0.000 0.219 393 E C -0.135 176.455 176.600 -0.017 0.000 1.207 393 E CA -0.878 55.517 56.400 -0.009 0.000 1.240 393 E CB 0.615 30.303 29.700 -0.021 0.000 1.239 393 E HN 0.564 nan 8.360 nan 0.000 0.422 394 G N 1.632 110.424 108.800 -0.014 0.000 5.312 394 G HA2 0.215 4.142 3.960 -0.055 0.000 0.204 394 G HA3 0.215 4.142 3.960 -0.055 0.000 0.204 394 G C -1.181 173.699 174.900 -0.034 0.000 1.097 394 G CA -0.588 44.495 45.100 -0.029 0.000 0.621 394 G HN 0.198 nan 8.290 nan 0.000 0.290 395 L N 0.912 122.131 121.223 -0.007 0.000 2.262 395 L HA 0.584 4.892 4.340 -0.055 0.000 0.288 395 L C 1.493 178.356 176.870 -0.012 0.000 1.035 395 L CA -0.434 54.375 54.840 -0.052 0.000 0.820 395 L CB 1.295 43.270 42.059 -0.140 0.000 1.204 395 L HN 0.320 nan 8.230 nan 0.000 0.424 396 R N 3.555 124.028 120.500 -0.045 0.000 2.046 396 R HA 0.150 4.457 4.340 -0.055 0.000 0.223 396 R C -0.896 175.400 176.300 -0.007 0.000 1.179 396 R CA 0.989 57.077 56.100 -0.020 0.000 0.952 396 R CB -0.390 29.890 30.300 -0.033 0.000 0.843 396 R HN 0.619 nan 8.270 nan 0.000 0.439 397 P HA 0.303 nan 4.420 nan 0.000 0.172 397 P C 0.888 178.157 177.300 -0.051 0.000 1.002 397 P CA 0.437 63.524 63.100 -0.022 0.000 0.826 397 P CB -0.444 31.239 31.700 -0.028 0.000 0.751 398 G N -0.895 107.859 108.800 -0.077 0.000 2.624 398 G HA2 0.020 3.947 3.960 -0.055 0.000 0.216 398 G HA3 0.020 3.947 3.960 -0.055 0.000 0.216 398 G C -0.395 174.394 174.900 -0.185 0.000 1.274 398 G CA 0.887 45.914 45.100 -0.121 0.000 0.856 398 G HN 0.508 nan 8.290 nan 0.000 0.555 399 D N -0.463 119.849 120.400 -0.146 0.000 10.402 399 D HA -0.084 4.523 4.640 -0.055 0.000 0.326 399 D C 0.335 176.497 176.300 -0.231 0.000 2.852 399 D CA 1.405 55.308 54.000 -0.162 0.000 2.480 399 D CB -0.094 40.622 40.800 -0.140 0.000 1.077 399 D HN 0.664 nan 8.370 nan 0.000 0.857 400 T N -0.542 113.881 114.554 -0.219 0.000 2.804 400 T HA 0.835 5.152 4.350 -0.055 0.000 0.290 400 T C -0.151 174.358 174.700 -0.319 0.000 1.099 400 T CA -0.245 61.686 62.100 -0.281 0.000 1.011 400 T CB 2.324 71.059 68.868 -0.222 0.000 1.291 400 T HN 0.500 nan 8.240 nan 0.000 0.523 401 T N -0.779 113.480 114.554 -0.493 0.000 2.754 401 T HA 0.749 5.066 4.350 -0.055 0.000 0.296 401 T C -1.194 173.116 174.700 -0.651 0.000 1.205 401 T CA -0.408 61.394 62.100 -0.498 0.000 1.009 401 T CB 1.673 70.267 68.868 -0.456 0.000 1.368 401 T HN 0.952 nan 8.240 nan 0.000 0.509 405 C N 2.715 121.804 119.300 -0.351 0.000 3.284 405 C HA 1.071 5.498 4.460 -0.055 0.000 0.348 405 C C 0.039 174.845 174.990 -0.307 0.000 1.448 405 C CA -0.317 58.576 59.018 -0.207 0.000 1.223 405 C CB 1.252 28.976 27.740 -0.027 0.000 1.588 405 C HN 2.401 nan 8.230 nan 0.000 0.451 406 G N 0.079 108.786 108.800 -0.155 0.000 2.353 406 G HA2 0.429 4.356 3.960 -0.055 0.000 0.615 406 G HA3 0.429 4.356 3.960 -0.055 0.000 0.615 406 G C -0.903 173.976 174.900 -0.035 0.000 1.280 406 G CA -0.152 44.871 45.100 -0.127 0.000 1.000 406 G HN 1.486 nan 8.290 nan 0.000 0.516 407 T N 2.765 117.340 114.554 0.036 0.000 2.799 407 T HA 0.552 4.869 4.350 -0.055 0.000 0.286 407 T C -1.152 173.682 174.700 0.223 0.000 0.973 407 T CA -0.580 61.603 62.100 0.137 0.000 1.035 407 T CB 1.921 70.880 68.868 0.152 0.000 0.932 407 T HN 0.316 nan 8.240 nan 0.000 0.469 408 P HA -0.214 nan 4.420 nan 0.000 0.218 408 P C 1.449 178.901 177.300 0.253 0.000 1.165 408 P CA 1.136 64.425 63.100 0.316 0.000 0.922 408 P CB 0.115 31.925 31.700 0.183 0.000 0.794 409 N N -2.269 116.536 118.700 0.176 0.000 2.272 409 N HA -0.195 4.512 4.740 -0.055 0.000 0.185 409 N C 1.073 176.559 175.510 -0.040 0.000 1.014 409 N CA 1.176 54.251 53.050 0.041 0.000 0.870 409 N CB -0.448 38.002 38.487 -0.061 0.000 0.975 409 N HN 0.200 nan 8.380 nan 0.000 0.433 410 Y N -0.474 119.946 120.300 0.200 0.000 2.458 410 Y HA 0.376 4.891 4.550 -0.059 0.000 0.256 410 Y C 0.086 176.126 175.900 0.234 0.000 1.159 410 Y CA -0.486 57.756 58.100 0.236 0.000 1.261 410 Y CB 0.364 38.904 38.460 0.133 0.000 1.119 410 Y HN -0.028 nan 8.280 nan 0.000 0.524 411 I N 1.445 122.121 120.570 0.176 0.000 2.517 411 I HA 0.136 4.274 4.170 -0.055 0.000 0.285 411 I C 0.730 176.671 176.117 -0.293 0.000 1.106 411 I CA -0.547 60.686 61.300 -0.111 0.000 1.402 411 I CB 0.466 38.270 38.000 -0.326 0.000 1.399 411 I HN 0.093 nan 8.210 nan 0.000 0.535 412 A N 8.972 131.500 122.820 -0.485 0.000 2.466 412 A HA 0.203 4.490 4.320 -0.055 0.000 0.238 412 A C -1.578 175.487 177.584 -0.864 0.000 1.074 412 A CA -0.877 50.559 52.037 -1.002 0.000 0.774 412 A CB -0.217 18.407 19.000 -0.628 0.000 1.015 412 A HN 0.559 nan 8.150 nan 0.000 0.498 413 P HA -0.134 nan 4.420 nan 0.000 0.217 413 P C 0.896 177.955 177.300 -0.402 0.000 1.150 413 P CA 1.513 64.245 63.100 -0.614 0.000 0.832 413 P CB 0.116 31.462 31.700 -0.590 0.000 0.787 414 E N -0.195 119.786 120.200 -0.366 0.000 2.068 414 E HA -0.213 4.104 4.350 -0.055 0.000 0.207 414 E C 1.994 178.454 176.600 -0.232 0.000 1.032 414 E CA 1.400 57.663 56.400 -0.229 0.000 0.839 414 E CB -1.241 28.348 29.700 -0.186 0.000 0.758 414 E HN 0.261 nan 8.360 nan 0.000 0.457 415 I N 0.326 120.657 120.570 -0.399 0.000 2.179 415 I HA -0.255 3.882 4.170 -0.055 0.000 0.242 415 I C 2.264 178.257 176.117 -0.206 0.000 1.088 415 I CA 0.970 62.043 61.300 -0.378 0.000 1.357 415 I CB -0.310 37.287 38.000 -0.672 0.000 1.051 415 I HN 0.087 nan 8.210 nan 0.000 0.409 416 L N 0.292 121.333 121.223 -0.304 0.000 2.191 416 L HA -0.178 4.129 4.340 -0.055 0.000 0.212 416 L C 2.407 179.203 176.870 -0.125 0.000 1.103 416 L CA 1.284 55.993 54.840 -0.219 0.000 0.769 416 L CB -0.516 41.335 42.059 -0.347 0.000 0.908 416 L HN 0.219 nan 8.230 nan 0.000 0.438 417 R N -0.037 120.386 120.500 -0.129 0.000 2.313 417 R HA 0.084 4.391 4.340 -0.055 0.000 0.199 417 R C 1.206 177.481 176.300 -0.042 0.000 0.958 417 R CA 0.547 56.597 56.100 -0.083 0.000 1.047 417 R CB 0.018 30.265 30.300 -0.087 0.000 0.955 417 R HN 0.416 nan 8.270 nan 0.000 0.481 418 G N 1.956 110.747 108.800 -0.015 0.000 2.221 418 G HA2 -0.311 3.616 3.960 -0.055 0.000 0.265 418 G HA3 -0.311 3.616 3.960 -0.055 0.000 0.265 418 G C -0.269 174.650 174.900 0.033 0.000 1.041 418 G CA 0.189 45.307 45.100 0.029 0.000 0.807 418 G HN 0.397 nan 8.290 nan 0.000 0.502 419 E N 0.195 120.414 120.200 0.032 0.000 2.345 419 E HA 0.354 4.671 4.350 -0.055 0.000 0.259 419 E C -0.135 176.529 176.600 0.107 0.000 1.117 419 E CA -0.678 55.749 56.400 0.044 0.000 0.913 419 E CB 0.582 30.296 29.700 0.022 0.000 1.057 419 E HN 0.281 nan 8.360 nan 0.000 0.432 420 D N 0.962 121.388 120.400 0.043 0.000 2.345 420 D HA 0.165 4.772 4.640 -0.055 0.000 0.247 420 D C -0.720 175.604 176.300 0.040 0.000 1.108 420 D CA 0.429 54.419 54.000 -0.016 0.000 0.894 420 D CB 0.430 41.186 40.800 -0.073 0.000 1.203 420 D HN 0.301 nan 8.370 nan 0.000 0.430 421 Y N -1.562 118.682 120.300 -0.093 0.000 2.588 421 Y HA 0.675 5.193 4.550 -0.053 0.000 0.343 421 Y C 0.026 175.835 175.900 -0.150 0.000 1.065 421 Y CA -1.169 56.868 58.100 -0.105 0.000 1.038 421 Y CB 1.109 39.511 38.460 -0.096 0.000 1.297 421 Y HN 0.343 nan 8.280 nan 0.000 0.467 422 G N 0.928 109.720 108.800 -0.012 0.000 3.247 422 G HA2 0.237 4.164 3.960 -0.055 0.000 0.163 422 G HA3 0.237 4.164 3.960 -0.055 0.000 0.163 422 G C -0.114 174.746 174.900 -0.067 0.000 1.206 422 G CA -1.020 43.931 45.100 -0.247 0.000 0.918 422 G HN 0.722 nan 8.290 nan 0.000 0.625 423 F N 1.596 121.501 119.950 -0.074 0.000 2.408 423 F HA -0.083 4.411 4.527 -0.055 0.000 0.300 423 F C 3.135 178.924 175.800 -0.019 0.000 1.090 423 F CA 0.976 58.801 58.000 -0.291 0.000 1.427 423 F CB 0.065 38.686 39.000 -0.631 0.000 1.070 423 F HN 0.313 nan 8.300 nan 0.000 0.549 424 S N 0.655 116.536 115.700 0.301 0.000 2.407 424 S HA -0.244 4.193 4.470 -0.055 0.000 0.235 424 S C 2.045 176.833 174.600 0.315 0.000 1.036 424 S CA 1.533 59.961 58.200 0.380 0.000 1.013 424 S CB -1.483 61.871 63.200 0.256 0.000 0.820 424 S HN 0.387 nan 8.310 nan 0.000 0.476 425 V N -0.430 119.586 119.914 0.169 0.000 2.667 425 V HA -0.052 4.036 4.120 -0.055 0.000 0.252 425 V C 1.920 178.102 176.094 0.145 0.000 1.065 425 V CA 1.866 64.211 62.300 0.076 0.000 1.083 425 V CB -0.899 30.829 31.823 -0.159 0.000 0.692 425 V HN 0.197 nan 8.190 nan 0.000 0.468 426 D N 0.090 120.543 120.400 0.088 0.000 2.149 426 D HA -0.083 4.524 4.640 -0.055 0.000 0.201 426 D C 1.816 178.056 176.300 -0.099 0.000 0.972 426 D CA 1.635 55.616 54.000 -0.032 0.000 0.835 426 D CB -0.304 40.426 40.800 -0.116 0.000 0.966 426 D HN 0.720 nan 8.370 nan 0.000 0.476 427 W N 0.559 121.999 121.300 0.234 0.000 2.388 427 W HA -0.062 4.564 4.660 -0.057 0.000 0.294 427 W C 2.380 178.918 176.519 0.032 0.000 1.212 427 W CA -0.198 57.188 57.345 0.068 0.000 1.271 427 W CB -0.498 29.116 29.460 0.256 0.000 1.126 427 W HN 0.060 nan 8.180 nan 0.000 0.535 428 W N 1.593 123.038 121.300 0.242 0.000 2.335 428 W HA -0.273 4.357 4.660 -0.051 0.000 0.311 428 W C 2.054 178.656 176.519 0.138 0.000 1.213 428 W CA 2.566 60.020 57.345 0.182 0.000 1.274 428 W CB -0.857 28.683 29.460 0.133 0.000 1.148 428 W HN -0.077 nan 8.180 nan 0.000 0.498 429 A N 0.805 123.811 122.820 0.309 0.000 1.972 429 A HA -0.210 4.077 4.320 -0.055 0.000 0.219 429 A C 1.946 179.608 177.584 0.130 0.000 1.169 429 A CA 1.731 53.932 52.037 0.274 0.000 0.635 429 A CB -1.089 18.062 19.000 0.251 0.000 0.810 429 A HN 0.357 nan 8.150 nan 0.000 0.446 430 L N 0.088 121.308 121.223 -0.006 0.000 2.093 430 L HA 0.049 4.356 4.340 -0.055 0.000 0.208 430 L C 2.310 179.101 176.870 -0.132 0.000 1.085 430 L CA 2.106 56.896 54.840 -0.083 0.000 0.755 430 L CB -1.121 40.837 42.059 -0.169 0.000 0.904 430 L HN 0.275 nan 8.230 nan 0.000 0.435 431 G N -0.777 107.887 108.800 -0.227 0.000 2.446 431 G HA2 -0.225 3.702 3.960 -0.055 0.000 0.217 431 G HA3 -0.225 3.702 3.960 -0.055 0.000 0.217 431 G C 1.505 176.328 174.900 -0.127 0.000 1.168 431 G CA 1.236 46.267 45.100 -0.115 0.000 0.771 431 G HN 0.333 nan 8.290 nan 0.000 0.551 432 V N 0.703 120.483 119.914 -0.224 0.000 2.343 432 V HA -0.125 3.962 4.120 -0.055 0.000 0.247 432 V C 2.700 178.807 176.094 0.021 0.000 1.051 432 V CA 1.667 63.841 62.300 -0.209 0.000 1.036 432 V CB -0.495 31.201 31.823 -0.212 0.000 0.654 432 V HN 0.359 nan 8.190 nan 0.000 0.451 433 L N -0.969 120.365 121.223 0.185 0.000 2.046 433 L HA -0.190 4.118 4.340 -0.055 0.000 0.208 433 L C 2.405 179.374 176.870 0.164 0.000 1.077 433 L CA 1.901 56.891 54.840 0.250 0.000 0.747 433 L CB -0.207 41.989 42.059 0.228 0.000 0.896 433 L HN 0.227 nan 8.230 nan 0.000 0.432 434 M N -1.779 117.898 119.600 0.128 0.000 2.117 434 M HA -0.236 4.211 4.480 -0.055 0.000 0.262 434 M C 2.222 178.569 176.300 0.079 0.000 1.065 434 M CA 1.926 57.291 55.300 0.108 0.000 1.114 434 M CB -0.451 32.196 32.600 0.079 0.000 1.361 434 M HN 0.295 nan 8.290 nan 0.000 0.408 435 F N 1.355 121.254 119.950 -0.085 0.000 2.091 435 F HA -0.282 4.208 4.527 -0.062 0.000 0.299 435 F C 2.195 177.940 175.800 -0.091 0.000 1.103 435 F CA 1.882 59.807 58.000 -0.124 0.000 1.228 435 F CB -0.043 38.830 39.000 -0.211 0.000 0.984 435 F HN 0.149 nan 8.300 nan 0.000 0.477 436 E N -0.119 120.227 120.200 0.243 0.000 2.077 436 E HA -0.268 4.049 4.350 -0.055 0.000 0.193 436 E C 2.188 178.833 176.600 0.075 0.000 0.989 436 E CA 1.817 58.308 56.400 0.153 0.000 0.800 436 E CB -0.231 29.552 29.700 0.138 0.000 0.746 436 E HN 0.519 nan 8.360 nan 0.000 0.452 437 M N -0.427 119.223 119.600 0.083 0.000 2.175 437 M HA -0.122 4.326 4.480 -0.055 0.000 0.264 437 M C 2.212 178.530 176.300 0.029 0.000 1.063 437 M CA 1.424 56.772 55.300 0.080 0.000 1.119 437 M CB -0.066 32.625 32.600 0.152 0.000 1.377 437 M HN 0.138 nan 8.290 nan 0.000 0.415 438 M N -1.069 118.514 119.600 -0.029 0.000 2.466 438 M HA 0.099 4.546 4.480 -0.055 0.000 0.265 438 M C 2.225 178.425 176.300 -0.167 0.000 1.122 438 M CA 0.831 56.081 55.300 -0.085 0.000 1.157 438 M CB -0.086 32.450 32.600 -0.107 0.000 1.352 438 M HN 0.287 nan 8.290 nan 0.000 0.464 439 A N -0.239 122.425 122.820 -0.260 0.000 2.044 439 A HA 0.390 4.677 4.320 -0.055 0.000 0.213 439 A C 1.764 179.281 177.584 -0.111 0.000 1.169 439 A CA 1.072 52.945 52.037 -0.273 0.000 0.724 439 A CB -0.494 18.163 19.000 -0.572 0.000 0.840 439 A HN 0.580 nan 8.150 nan 0.000 0.463 440 G N -0.556 108.213 108.800 -0.051 0.000 2.143 440 G HA2 -0.256 3.671 3.960 -0.055 0.000 0.249 440 G HA3 -0.256 3.671 3.960 -0.055 0.000 0.249 440 G C 0.172 175.078 174.900 0.012 0.000 0.981 440 G CA 0.586 45.673 45.100 -0.021 0.000 0.665 440 G HN 1.240 nan 8.290 nan 0.000 0.528 441 R N -1.417 119.117 120.500 0.057 0.000 2.739 441 R HA 0.764 5.071 4.340 -0.055 0.000 0.271 441 R C -0.088 176.280 176.300 0.114 0.000 1.010 441 R CA -0.101 56.043 56.100 0.073 0.000 0.897 441 R CB 0.757 31.097 30.300 0.067 0.000 1.236 441 R HN 0.522 nan 8.270 nan 0.000 0.466 442 S N 1.062 116.771 115.700 0.015 0.000 2.563 442 S HA 0.109 4.546 4.470 -0.055 0.000 0.284 442 S C -1.357 173.048 174.600 -0.324 0.000 1.331 442 S CA -1.202 56.915 58.200 -0.138 0.000 1.047 442 S CB 0.570 63.713 63.200 -0.095 0.000 0.859 442 S HN 0.644 nan 8.310 nan 0.000 0.514 443 P HA 0.066 nan 4.420 nan 0.000 0.242 443 P C 0.141 176.816 177.300 -1.041 0.000 1.197 443 P CA 0.880 63.036 63.100 -1.575 0.000 0.765 443 P CB -0.169 30.021 31.700 -2.516 0.000 0.936 444 F N -0.766 119.049 119.950 -0.225 0.000 2.706 444 F HA 0.281 4.778 4.527 -0.050 0.000 0.313 444 F C 0.506 176.281 175.800 -0.041 0.000 1.096 444 F CA -0.496 57.445 58.000 -0.098 0.000 1.219 444 F CB 0.280 39.239 39.000 -0.069 0.000 1.051 444 F HN -0.180 nan 8.300 nan 0.000 0.568 458 E N 2.171 122.279 120.200 -0.153 0.000 2.197 458 E HA -0.323 3.994 4.350 -0.055 0.000 0.205 458 E C 1.015 177.291 176.600 -0.540 0.000 1.029 458 E CA 2.431 58.602 56.400 -0.381 0.000 0.828 458 E CB -0.264 29.232 29.700 -0.340 0.000 0.737 458 E HN 0.587 nan 8.360 nan 0.000 0.464 459 D N -0.789 119.479 120.400 -0.219 0.000 2.123 459 D HA -0.195 4.412 4.640 -0.055 0.000 0.196 459 D C 1.527 177.810 176.300 -0.029 0.000 0.992 459 D CA 1.407 55.364 54.000 -0.073 0.000 0.833 459 D CB -0.358 40.453 40.800 0.019 0.000 0.954 459 D HN 0.325 nan 8.370 nan 0.000 0.455 460 Y N 0.531 120.764 120.300 -0.111 0.000 2.133 460 Y HA -0.155 4.361 4.550 -0.057 0.000 0.287 460 Y C 2.175 178.031 175.900 -0.073 0.000 1.134 460 Y CA 0.815 58.877 58.100 -0.063 0.000 1.133 460 Y CB -0.378 38.052 38.460 -0.050 0.000 0.987 460 Y HN -0.058 nan 8.280 nan 0.000 0.502 461 L N -0.269 120.945 121.223 -0.015 0.000 2.054 461 L HA -0.322 3.985 4.340 -0.055 0.000 0.220 461 L C 1.954 178.764 176.870 -0.100 0.000 1.081 461 L CA 2.041 56.817 54.840 -0.107 0.000 0.780 461 L CB -1.299 40.630 42.059 -0.216 0.000 0.893 461 L HN 0.209 nan 8.230 nan 0.000 0.438 462 F N -0.477 119.405 119.950 -0.113 0.000 2.216 462 F HA -0.150 4.344 4.527 -0.055 0.000 0.300 462 F C 2.625 178.310 175.800 -0.191 0.000 1.085 462 F CA 0.959 58.872 58.000 -0.144 0.000 1.326 462 F CB -1.155 37.809 39.000 -0.059 0.000 1.027 462 F HN 0.266 nan 8.300 nan 0.000 0.497 463 Q N 0.122 119.876 119.800 -0.077 0.000 2.079 463 Q HA -0.100 4.207 4.340 -0.055 0.000 0.200 463 Q C 2.629 178.487 176.000 -0.237 0.000 0.974 463 Q CA 1.253 56.919 55.803 -0.228 0.000 0.840 463 Q CB -0.782 27.668 28.738 -0.481 0.000 0.898 463 Q HN 0.290 nan 8.270 nan 0.000 0.430 464 V N 1.563 121.326 119.914 -0.250 0.000 2.252 464 V HA -0.292 3.795 4.120 -0.055 0.000 0.249 464 V C 2.398 178.461 176.094 -0.051 0.000 1.056 464 V CA 1.808 64.049 62.300 -0.098 0.000 1.022 464 V CB -0.685 31.152 31.823 0.025 0.000 0.641 464 V HN 0.274 nan 8.190 nan 0.000 0.445 465 I N -0.631 119.825 120.570 -0.189 0.000 2.208 465 I HA -0.287 3.850 4.170 -0.055 0.000 0.245 465 I C 2.361 178.436 176.117 -0.070 0.000 1.097 465 I CA 1.668 62.820 61.300 -0.247 0.000 1.363 465 I CB -0.338 37.406 38.000 -0.427 0.000 1.051 465 I HN 0.258 nan 8.210 nan 0.000 0.413 466 L N -0.301 120.864 121.223 -0.096 0.000 2.072 466 L HA -0.156 4.151 4.340 -0.055 0.000 0.205 466 L C 1.931 178.782 176.870 -0.031 0.000 1.079 466 L CA 1.560 56.349 54.840 -0.084 0.000 0.752 466 L CB -0.164 41.840 42.059 -0.091 0.000 0.906 466 L HN 0.249 nan 8.230 nan 0.000 0.436 467 E N -1.731 118.455 120.200 -0.023 0.000 2.541 467 E HA 0.089 4.406 4.350 -0.055 0.000 0.219 467 E C 0.183 176.797 176.600 0.022 0.000 0.922 467 E CA -0.116 56.279 56.400 -0.009 0.000 1.095 467 E CB 0.960 30.637 29.700 -0.038 0.000 1.112 467 E HN 0.076 nan 8.360 nan 0.000 0.516 468 K N 1.453 121.882 120.400 0.047 0.000 2.138 468 K HA 0.248 4.535 4.320 -0.055 0.000 0.263 468 K C -0.491 176.172 176.600 0.105 0.000 0.965 468 K CA -0.421 55.910 56.287 0.072 0.000 0.868 468 K CB 1.098 33.647 32.500 0.081 0.000 1.083 468 K HN -0.101 nan 8.250 nan 0.000 0.443 469 Q N 2.799 122.652 119.800 0.088 0.000 2.364 469 Q HA 0.134 4.441 4.340 -0.055 0.000 0.267 469 Q C -0.190 175.862 176.000 0.088 0.000 0.999 469 Q CA 0.058 55.915 55.803 0.090 0.000 0.886 469 Q CB 0.870 29.651 28.738 0.071 0.000 1.243 469 Q HN 0.493 nan 8.270 nan 0.000 0.415 470 I N 3.934 124.553 120.570 0.081 0.000 2.416 470 I HA 0.096 4.233 4.170 -0.055 0.000 0.288 470 I C 0.243 176.401 176.117 0.069 0.000 1.051 470 I CA -0.389 60.929 61.300 0.030 0.000 1.375 470 I CB 0.372 38.347 38.000 -0.041 0.000 1.407 470 I HN 0.361 nan 8.210 nan 0.000 0.516 471 R N 7.167 127.717 120.500 0.082 0.000 2.210 471 R HA 0.378 4.685 4.340 -0.055 0.000 0.338 471 R C -0.442 175.964 176.300 0.176 0.000 1.062 471 R CA -0.741 55.422 56.100 0.106 0.000 0.902 471 R CB 0.422 30.773 30.300 0.086 0.000 1.050 471 R HN 0.440 nan 8.270 nan 0.000 0.461 472 I N 5.105 125.745 120.570 0.117 0.000 2.533 472 I HA 0.115 4.252 4.170 -0.055 0.000 0.284 472 I C -1.722 174.381 176.117 -0.024 0.000 1.109 472 I CA -2.482 58.845 61.300 0.044 0.000 1.412 472 I CB -0.029 37.976 38.000 0.008 0.000 1.396 472 I HN 0.156 nan 8.210 nan 0.000 0.543 473 P HA 0.146 nan 4.420 nan 0.000 0.268 473 P C 0.837 178.090 177.300 -0.079 0.000 1.204 473 P CA -0.429 62.612 63.100 -0.097 0.000 0.768 473 P CB 0.421 32.019 31.700 -0.171 0.000 0.842 474 R N 1.467 121.938 120.500 -0.048 0.000 2.193 474 R HA -0.082 4.225 4.340 -0.055 0.000 0.229 474 R C 1.152 177.428 176.300 -0.040 0.000 1.110 474 R CA 1.729 57.808 56.100 -0.035 0.000 0.988 474 R CB -1.590 28.697 30.300 -0.021 0.000 0.871 474 R HN 0.516 nan 8.270 nan 0.000 0.458 475 S N 0.618 116.287 115.700 -0.052 0.000 2.561 475 S HA 0.127 4.564 4.470 -0.055 0.000 0.225 475 S C 1.085 175.653 174.600 -0.052 0.000 0.977 475 S CA -0.243 57.928 58.200 -0.048 0.000 0.926 475 S CB -0.240 62.929 63.200 -0.050 0.000 0.769 475 S HN 0.153 nan 8.310 nan 0.000 0.533 476 L N 3.245 124.427 121.223 -0.068 0.000 2.371 476 L HA 0.306 4.613 4.340 -0.055 0.000 0.272 476 L C 0.997 177.847 176.870 -0.032 0.000 1.124 476 L CA -0.619 54.182 54.840 -0.065 0.000 0.816 476 L CB 0.864 42.855 42.059 -0.114 0.000 1.129 476 L HN 0.335 nan 8.230 nan 0.000 0.448 477 S N 1.785 117.481 115.700 -0.006 0.000 2.560 477 S HA -0.046 4.392 4.470 -0.055 0.000 0.276 477 S C 1.113 175.724 174.600 0.018 0.000 1.350 477 S CA -0.181 58.028 58.200 0.014 0.000 1.024 477 S CB 1.128 64.355 63.200 0.044 0.000 0.864 477 S HN 0.507 nan 8.310 nan 0.000 0.536 478 V N 2.605 122.532 119.914 0.021 0.000 2.332 478 V HA -0.183 3.904 4.120 -0.055 0.000 0.248 478 V C 2.459 178.582 176.094 0.048 0.000 1.055 478 V CA 2.404 64.717 62.300 0.022 0.000 1.038 478 V CB -0.942 30.890 31.823 0.015 0.000 0.651 478 V HN 1.004 nan 8.190 nan 0.000 0.450 479 K N -0.018 120.434 120.400 0.088 0.000 2.097 479 K HA -0.018 4.269 4.320 -0.055 0.000 0.205 479 K C 2.275 178.989 176.600 0.189 0.000 1.050 479 K CA 1.396 57.789 56.287 0.177 0.000 0.938 479 K CB -0.453 32.172 32.500 0.209 0.000 0.718 479 K HN 0.595 nan 8.250 nan 0.000 0.442 480 A N 1.459 124.354 122.820 0.125 0.000 1.873 480 A HA -0.101 4.186 4.320 -0.055 0.000 0.215 480 A C 2.389 179.877 177.584 -0.160 0.000 1.186 480 A CA 1.776 53.760 52.037 -0.087 0.000 0.616 480 A CB -0.872 18.118 19.000 -0.016 0.000 0.823 480 A HN 0.308 nan 8.150 nan 0.000 0.442 481 A N -0.607 122.170 122.820 -0.071 0.000 1.892 481 A HA -0.198 4.089 4.320 -0.055 0.000 0.218 481 A C 2.517 180.080 177.584 -0.034 0.000 1.188 481 A CA 2.514 54.519 52.037 -0.054 0.000 0.631 481 A CB -1.194 17.793 19.000 -0.022 0.000 0.822 481 A HN 0.609 nan 8.150 nan 0.000 0.447 482 S N -1.172 114.536 115.700 0.013 0.000 2.359 482 S HA -0.152 4.285 4.470 -0.055 0.000 0.224 482 S C 1.961 176.573 174.600 0.020 0.000 1.035 482 S CA 1.810 60.055 58.200 0.075 0.000 1.018 482 S CB -0.564 62.729 63.200 0.155 0.000 0.876 482 S HN 0.532 nan 8.310 nan 0.000 0.448 483 V N 1.486 121.301 119.914 -0.166 0.000 2.453 483 V HA 0.003 4.091 4.120 -0.055 0.000 0.247 483 V C 2.145 178.030 176.094 -0.348 0.000 1.048 483 V CA 1.669 63.600 62.300 -0.614 0.000 1.049 483 V CB -0.446 30.796 31.823 -0.969 0.000 0.672 483 V HN 0.572 nan 8.190 nan 0.000 0.457 484 L N -0.413 120.684 121.223 -0.210 0.000 2.046 484 L HA -0.133 4.175 4.340 -0.055 0.000 0.208 484 L C 2.744 179.614 176.870 0.001 0.000 1.077 484 L CA 1.490 56.300 54.840 -0.049 0.000 0.747 484 L CB -0.715 41.331 42.059 -0.022 0.000 0.896 484 L HN 0.200 nan 8.230 nan 0.000 0.432 485 K N -0.462 119.931 120.400 -0.011 0.000 2.097 485 K HA -0.092 4.196 4.320 -0.055 0.000 0.205 485 K C 2.408 179.031 176.600 0.039 0.000 1.050 485 K CA 1.150 57.454 56.287 0.028 0.000 0.938 485 K CB -0.269 32.252 32.500 0.034 0.000 0.718 485 K HN 0.112 nan 8.250 nan 0.000 0.442 486 S N -0.273 115.415 115.700 -0.020 0.000 2.368 486 S HA 0.015 4.453 4.470 -0.055 0.000 0.224 486 S C 1.853 176.476 174.600 0.038 0.000 1.029 486 S CA 0.807 58.985 58.200 -0.037 0.000 0.988 486 S CB -0.144 62.966 63.200 -0.151 0.000 0.838 486 S HN 0.299 nan 8.310 nan 0.000 0.462 487 F N 0.571 120.531 119.950 0.015 0.000 2.367 487 F HA 0.247 4.741 4.527 -0.056 0.000 0.298 487 F C 1.240 177.066 175.800 0.043 0.000 1.094 487 F CA 0.350 58.390 58.000 0.068 0.000 1.409 487 F CB 0.202 39.225 39.000 0.039 0.000 1.064 487 F HN 0.110 nan 8.300 nan 0.000 0.528 488 L N 0.157 121.452 121.223 0.121 0.000 2.783 488 L HA 0.092 4.399 4.340 -0.055 0.000 0.236 488 L C 0.305 177.316 176.870 0.235 0.000 1.225 488 L CA -0.357 54.391 54.840 -0.153 0.000 1.026 488 L CB -0.686 41.173 42.059 -0.333 0.000 1.314 488 L HN 0.014 nan 8.230 nan 0.000 0.489 489 N N 1.586 120.487 118.700 0.335 0.000 2.483 489 N HA -0.024 4.683 4.740 -0.055 0.000 0.264 489 N C 0.839 176.639 175.510 0.482 0.000 1.197 489 N CA 0.428 53.682 53.050 0.340 0.000 0.927 489 N CB 1.052 39.681 38.487 0.238 0.000 1.065 489 N HN 0.219 nan 8.380 nan 0.000 0.461 490 K N 1.055 121.663 120.400 0.346 0.000 2.288 490 K HA -0.087 4.200 4.320 -0.055 0.000 0.201 490 K C -0.140 176.500 176.600 0.067 0.000 1.048 490 K CA 0.484 56.876 56.287 0.174 0.000 0.956 490 K CB 0.114 32.677 32.500 0.104 0.000 0.746 490 K HN 0.494 nan 8.250 nan 0.000 0.461 491 D N 1.336 121.804 120.400 0.113 0.000 2.339 491 D HA 0.052 4.659 4.640 -0.055 0.000 0.241 491 D C -1.653 174.715 176.300 0.114 0.000 1.183 491 D CA -2.574 51.474 54.000 0.081 0.000 0.859 491 D CB 1.396 42.242 40.800 0.077 0.000 1.067 491 D HN -0.147 nan 8.370 nan 0.000 0.484 492 P HA -0.185 nan 4.420 nan 0.000 0.215 492 P C 0.843 178.221 177.300 0.130 0.000 1.153 492 P CA 1.307 64.483 63.100 0.126 0.000 0.853 492 P CB 0.302 32.051 31.700 0.081 0.000 0.788 493 K N -0.138 120.314 120.400 0.087 0.000 2.152 493 K HA -0.153 4.134 4.320 -0.055 0.000 0.206 493 K C 2.138 178.797 176.600 0.098 0.000 1.048 493 K CA 1.124 57.455 56.287 0.072 0.000 0.933 493 K CB -0.229 32.296 32.500 0.042 0.000 0.721 493 K HN 0.252 nan 8.250 nan 0.000 0.447 494 E N 0.765 121.032 120.200 0.112 0.000 2.472 494 E HA -0.007 4.310 4.350 -0.055 0.000 0.196 494 E C 0.086 176.769 176.600 0.138 0.000 1.033 494 E CA -0.255 56.214 56.400 0.115 0.000 0.886 494 E CB 0.493 30.253 29.700 0.099 0.000 0.944 494 E HN 0.116 nan 8.360 nan 0.000 0.492 495 R N 1.379 121.987 120.500 0.180 0.000 2.491 495 R HA 0.069 4.377 4.340 -0.055 0.000 0.283 495 R C -0.138 176.273 176.300 0.185 0.000 1.072 495 R CA -0.503 55.736 56.100 0.232 0.000 1.048 495 R CB 0.447 30.952 30.300 0.343 0.000 0.983 495 R HN -0.030 nan 8.270 nan 0.000 0.450 496 L N 4.429 125.722 121.223 0.117 0.000 2.559 496 L HA 0.068 4.375 4.340 -0.055 0.000 0.282 496 L C 1.241 178.128 176.870 0.027 0.000 1.232 496 L CA 2.318 57.129 54.840 -0.048 0.000 0.885 496 L CB 0.565 42.337 42.059 -0.478 0.000 1.131 496 L HN 0.984 nan 8.230 nan 0.000 0.498 497 G N 2.300 111.005 108.800 -0.157 0.000 2.179 497 G HA2 -0.319 3.608 3.960 -0.055 0.000 0.260 497 G HA3 -0.319 3.608 3.960 -0.055 0.000 0.260 497 G C 0.802 175.629 174.900 -0.122 0.000 0.977 497 G CA 0.425 45.255 45.100 -0.451 0.000 0.641 497 G HN 0.810 nan 8.290 nan 0.000 0.533 498 C N 0.853 120.225 119.300 0.119 0.000 3.070 498 C HA 0.345 4.772 4.460 -0.055 0.000 0.280 498 C C 1.077 176.190 174.990 0.205 0.000 1.264 498 C CA -0.412 58.757 59.018 0.251 0.000 1.690 498 C CB -0.722 27.187 27.740 0.282 0.000 2.049 498 C HN 0.624 nan 8.230 nan 0.000 0.636 499 H N 2.773 121.897 119.070 0.089 0.000 3.026 499 H HA 0.076 4.599 4.556 -0.055 0.000 0.289 499 H C -1.568 173.812 175.328 0.088 0.000 1.022 499 H CA -0.968 55.123 56.048 0.071 0.000 1.477 499 H CB 1.043 30.829 29.762 0.039 0.000 1.510 499 H HN 0.064 nan 8.280 nan 0.000 0.535 500 P HA -0.242 nan 4.420 nan 0.000 0.222 500 P C 0.821 178.197 177.300 0.127 0.000 1.157 500 P CA 1.888 64.976 63.100 -0.020 0.000 0.905 500 P CB 0.388 31.993 31.700 -0.158 0.000 0.792 501 Q N -3.409 116.535 119.800 0.241 0.000 2.353 501 Q HA 0.075 4.382 4.340 -0.055 0.000 0.240 501 Q C 1.302 177.428 176.000 0.209 0.000 0.868 501 Q CA 1.133 57.065 55.803 0.214 0.000 0.944 501 Q CB 0.113 28.959 28.738 0.180 0.000 1.104 501 Q HN 0.287 nan 8.270 nan 0.000 0.531 502 T N -4.111 110.606 114.554 0.271 0.000 3.084 502 T HA 0.280 4.598 4.350 -0.055 0.000 0.270 502 T C 1.640 176.378 174.700 0.063 0.000 1.008 502 T CA 0.211 62.359 62.100 0.080 0.000 0.900 502 T CB 0.500 69.299 68.868 -0.114 0.000 1.084 502 T HN 0.183 nan 8.240 nan 0.000 0.538 503 G N 2.157 111.053 108.800 0.160 0.000 2.766 503 G HA2 -0.348 3.580 3.960 -0.055 0.000 0.222 503 G HA3 -0.348 3.580 3.960 -0.055 0.000 0.222 503 G C 1.027 175.909 174.900 -0.031 0.000 1.225 503 G CA 1.406 46.562 45.100 0.092 0.000 0.784 503 G HN 0.473 nan 8.290 nan 0.000 0.631 504 F N 2.539 122.426 119.950 -0.106 0.000 2.146 504 F HA 0.176 4.669 4.527 -0.056 0.000 0.298 504 F C 2.879 178.520 175.800 -0.264 0.000 1.096 504 F CA 1.138 59.013 58.000 -0.209 0.000 1.275 504 F CB -0.521 38.408 39.000 -0.117 0.000 1.008 504 F HN 0.268 nan 8.300 nan 0.000 0.480 505 A N 0.327 123.041 122.820 -0.175 0.000 1.903 505 A HA -0.274 4.013 4.320 -0.055 0.000 0.219 505 A C 2.070 179.477 177.584 -0.294 0.000 1.191 505 A CA 2.288 54.175 52.037 -0.249 0.000 0.638 505 A CB -1.146 17.792 19.000 -0.103 0.000 0.823 505 A HN 0.478 nan 8.150 nan 0.000 0.451 506 D N -0.071 120.193 120.400 -0.227 0.000 2.097 506 D HA -0.133 4.474 4.640 -0.055 0.000 0.195 506 D C 1.949 178.140 176.300 -0.181 0.000 0.989 506 D CA 1.384 55.279 54.000 -0.175 0.000 0.827 506 D CB -0.422 40.296 40.800 -0.137 0.000 0.966 506 D HN 0.561 nan 8.370 nan 0.000 0.456 507 I N 1.261 121.636 120.570 -0.326 0.000 2.091 507 I HA -0.338 3.799 4.170 -0.055 0.000 0.239 507 I C 2.571 178.545 176.117 -0.240 0.000 1.061 507 I CA 1.363 62.481 61.300 -0.303 0.000 1.317 507 I CB -0.413 37.279 38.000 -0.514 0.000 1.031 507 I HN 0.010 nan 8.210 nan 0.000 0.401 508 Q N 0.398 119.791 119.800 -0.679 0.000 2.135 508 Q HA -0.171 4.136 4.340 -0.055 0.000 0.204 508 Q C 2.215 178.226 176.000 0.018 0.000 0.981 508 Q CA 1.627 57.119 55.803 -0.520 0.000 0.856 508 Q CB -0.488 27.620 28.738 -1.050 0.000 0.902 508 Q HN 0.674 nan 8.270 nan 0.000 0.425 509 G N -0.017 108.750 108.800 -0.054 0.000 2.744 509 G HA2 -0.147 3.780 3.960 -0.055 0.000 0.211 509 G HA3 -0.147 3.780 3.960 -0.055 0.000 0.211 509 G C 0.325 175.282 174.900 0.094 0.000 1.143 509 G CA -0.235 44.880 45.100 0.024 0.000 0.788 509 G HN 0.273 nan 8.290 nan 0.000 0.534 510 H N 1.293 120.425 119.070 0.103 0.000 2.886 510 H HA 0.091 4.615 4.556 -0.054 0.000 0.329 510 H C -1.410 174.021 175.328 0.172 0.000 1.044 510 H CA -1.333 54.790 56.048 0.125 0.000 1.456 510 H CB 1.880 31.726 29.762 0.141 0.000 1.464 510 H HN -0.052 nan 8.280 nan 0.000 0.573 511 P HA -0.195 nan 4.420 nan 0.000 0.217 511 P C 1.404 178.803 177.300 0.165 0.000 1.148 511 P CA 1.045 64.151 63.100 0.010 0.000 0.828 511 P CB -0.203 31.421 31.700 -0.127 0.000 0.783 512 F N -1.151 118.939 119.950 0.234 0.000 2.250 512 F HA -0.115 4.378 4.527 -0.057 0.000 0.301 512 F C 1.342 177.046 175.800 -0.162 0.000 1.077 512 F CA 1.358 59.329 58.000 -0.049 0.000 1.348 512 F CB -0.386 38.441 39.000 -0.289 0.000 1.040 512 F HN -0.191 nan 8.300 nan 0.000 0.509 513 F N -0.467 119.593 119.950 0.184 0.000 2.678 513 F HA 0.302 4.797 4.527 -0.054 0.000 0.305 513 F C 2.091 177.908 175.800 0.029 0.000 1.090 513 F CA -0.168 57.884 58.000 0.086 0.000 1.272 513 F CB -0.627 38.598 39.000 0.375 0.000 1.060 513 F HN -0.208 nan 8.300 nan 0.000 0.576 514 R N 0.472 121.066 120.500 0.156 0.000 2.139 514 R HA -0.194 4.113 4.340 -0.055 0.000 0.243 514 R C 1.507 177.833 176.300 0.044 0.000 1.145 514 R CA 1.502 57.665 56.100 0.106 0.000 0.976 514 R CB -0.144 30.185 30.300 0.048 0.000 0.866 514 R HN 0.157 nan 8.270 nan 0.000 0.449 515 N N -0.371 118.317 118.700 -0.021 0.000 2.459 515 N HA -0.035 4.672 4.740 -0.055 0.000 0.181 515 N C -0.323 175.135 175.510 -0.087 0.000 1.046 515 N CA 0.368 53.385 53.050 -0.055 0.000 0.904 515 N CB 0.233 38.668 38.487 -0.087 0.000 0.964 515 N HN -0.073 nan 8.380 nan 0.000 0.444 516 V N 1.778 121.605 119.914 -0.146 0.000 2.470 516 V HA -0.004 4.084 4.120 -0.055 0.000 0.276 516 V C 0.105 175.982 176.094 -0.361 0.000 1.040 516 V CA -0.587 61.490 62.300 -0.373 0.000 1.008 516 V CB 0.976 32.317 31.823 -0.803 0.000 0.990 516 V HN 0.107 nan 8.190 nan 0.000 0.477 517 D N 4.401 124.662 120.400 -0.233 0.000 2.393 517 D HA 0.111 4.718 4.640 -0.055 0.000 0.232 517 D C 0.501 176.747 176.300 -0.090 0.000 1.192 517 D CA -0.235 53.712 54.000 -0.090 0.000 0.882 517 D CB 0.600 41.391 40.800 -0.016 0.000 1.038 517 D HN 0.515 nan 8.370 nan 0.000 0.499 518 W N 2.287 123.616 121.300 0.047 0.000 2.388 518 W HA -0.064 4.563 4.660 -0.055 0.000 0.294 518 W C 1.850 178.416 176.519 0.078 0.000 1.212 518 W CA 0.226 57.611 57.345 0.068 0.000 1.271 518 W CB 0.156 29.664 29.460 0.080 0.000 1.126 518 W HN 0.389 nan 8.180 nan 0.000 0.535 519 D N -0.362 120.196 120.400 0.264 0.000 2.144 519 D HA -0.169 4.438 4.640 -0.055 0.000 0.200 519 D C 1.993 178.353 176.300 0.100 0.000 0.978 519 D CA 1.357 55.454 54.000 0.161 0.000 0.833 519 D CB -0.522 40.351 40.800 0.122 0.000 0.961 519 D HN 0.176 nan 8.370 nan 0.000 0.470 520 M N -0.143 119.506 119.600 0.081 0.000 2.132 520 M HA -0.146 4.301 4.480 -0.055 0.000 0.263 520 M C 2.073 178.414 176.300 0.067 0.000 1.065 520 M CA 1.022 56.356 55.300 0.056 0.000 1.122 520 M CB 0.039 32.664 32.600 0.041 0.000 1.365 520 M HN -0.088 nan 8.290 nan 0.000 0.411 521 M N 0.145 119.786 119.600 0.069 0.000 2.067 521 M HA -0.213 4.235 4.480 -0.055 0.000 0.260 521 M C 1.931 178.348 176.300 0.195 0.000 1.069 521 M CA 2.011 57.368 55.300 0.094 0.000 1.117 521 M CB -0.456 32.126 32.600 -0.030 0.000 1.334 521 M HN 0.341 nan 8.290 nan 0.000 0.407 522 E N -0.900 119.404 120.200 0.173 0.000 2.209 522 E HA -0.221 4.096 4.350 -0.055 0.000 0.196 522 E C 1.665 178.172 176.600 -0.155 0.000 0.993 522 E CA 1.090 57.514 56.400 0.039 0.000 0.819 522 E CB 0.051 29.790 29.700 0.064 0.000 0.745 522 E HN 0.529 nan 8.360 nan 0.000 0.477 523 Q N -0.145 119.616 119.800 -0.065 0.000 2.360 523 Q HA 0.045 4.353 4.340 -0.055 0.000 0.202 523 Q C -0.074 175.858 176.000 -0.113 0.000 0.915 523 Q CA 0.283 56.025 55.803 -0.103 0.000 0.943 523 Q CB 0.607 29.320 28.738 -0.041 0.000 1.064 523 Q HN 0.213 nan 8.270 nan 0.000 0.511 524 K N 0.029 120.382 120.400 -0.079 0.000 3.167 524 K HA -0.210 4.078 4.320 -0.055 0.000 0.272 524 K C 0.330 176.947 176.600 0.028 0.000 1.137 524 K CA 0.471 56.686 56.287 -0.120 0.000 0.800 524 K CB -1.176 31.125 32.500 -0.331 0.000 1.253 524 K HN 0.255 nan 8.250 nan 0.000 0.497 525 Q N -0.153 119.694 119.800 0.079 0.000 2.282 525 Q HA 0.119 4.426 4.340 -0.055 0.000 0.206 525 Q C -0.075 176.004 176.000 0.132 0.000 0.878 525 Q CA -0.056 55.802 55.803 0.091 0.000 0.944 525 Q CB 1.033 29.800 28.738 0.049 0.000 1.100 525 Q HN 0.118 nan 8.270 nan 0.000 0.509 526 V N 1.648 121.689 119.914 0.212 0.000 2.461 526 V HA 0.097 4.184 4.120 -0.055 0.000 0.275 526 V C 0.329 176.584 176.094 0.269 0.000 1.047 526 V CA -0.597 61.847 62.300 0.240 0.000 0.955 526 V CB 1.271 33.274 31.823 0.300 0.000 0.988 526 V HN -0.043 nan 8.190 nan 0.000 0.471 527 V N 8.550 128.510 119.914 0.076 0.000 2.450 527 V HA 0.099 4.187 4.120 -0.055 0.000 0.281 527 V C -1.758 174.142 176.094 -0.323 0.000 1.019 527 V CA -0.969 61.294 62.300 -0.062 0.000 1.062 527 V CB 0.372 32.147 31.823 -0.080 0.000 0.979 527 V HN 0.802 nan 8.190 nan 0.000 0.477 528 P HA 0.115 nan 4.420 nan 0.000 0.267 528 P C -1.762 175.050 177.300 -0.813 0.000 1.200 528 P CA -1.107 61.327 63.100 -1.110 0.000 0.772 528 P CB 0.058 31.287 31.700 -0.785 0.000 0.855 529 P HA 0.003 nan 4.420 nan 0.000 0.229 529 P C -0.216 176.873 177.300 -0.351 0.000 1.160 529 P CA 1.038 63.692 63.100 -0.742 0.000 0.777 529 P CB 0.191 31.077 31.700 -1.357 0.000 0.814 530 F N 0.068 119.769 119.950 -0.415 0.000 2.561 530 F HA 0.562 5.064 4.527 -0.042 0.000 0.313 530 F C -0.690 175.021 175.800 -0.149 0.000 1.126 530 F CA -1.340 56.567 58.000 -0.155 0.000 0.918 530 F CB 1.788 40.788 39.000 0.001 0.000 1.199 530 F HN -0.494 nan 8.300 nan 0.000 0.444 531 K N 7.459 127.375 120.400 -0.807 0.000 2.263 531 K HA 0.458 4.745 4.320 -0.055 0.000 0.272 531 K C -2.774 173.301 176.600 -0.873 0.000 1.033 531 K CA -2.521 53.403 56.287 -0.605 0.000 0.884 531 K CB 1.223 33.497 32.500 -0.377 0.000 1.107 531 K HN 0.331 nan 8.250 nan 0.000 0.460 532 P HA -0.016 nan 4.420 nan 0.000 0.264 532 P C -0.300 176.919 177.300 -0.134 0.000 1.193 532 P CA 0.067 63.091 63.100 -0.128 0.000 0.763 532 P CB 0.338 32.048 31.700 0.017 0.000 0.810 533 N N 4.103 122.768 118.700 -0.059 0.000 2.452 533 N HA 0.033 4.740 4.740 -0.055 0.000 0.266 533 N C -0.729 174.772 175.510 -0.014 0.000 1.175 533 N CA 0.039 53.070 53.050 -0.032 0.000 0.945 533 N CB 0.268 38.766 38.487 0.018 0.000 1.063 533 N HN 0.138 nan 8.380 nan 0.000 0.472 534 I N 3.003 123.563 120.570 -0.017 0.000 2.395 534 I HA 0.162 4.299 4.170 -0.055 0.000 0.282 534 I C 0.281 176.406 176.117 0.013 0.000 1.107 534 I CA -0.388 60.913 61.300 0.001 0.000 1.210 534 I CB -0.559 37.447 38.000 0.009 0.000 1.456 534 I HN 0.249 nan 8.210 nan 0.000 0.504 535 S N 2.628 118.340 115.700 0.020 0.000 2.687 535 S HA 0.872 5.309 4.470 -0.055 0.000 0.283 535 S C 0.490 175.119 174.600 0.048 0.000 1.170 535 S CA -0.120 58.096 58.200 0.026 0.000 1.008 535 S CB 1.941 65.157 63.200 0.027 0.000 1.026 535 S HN 0.968 nan 8.310 nan 0.000 0.541 536 G N 1.234 110.058 108.800 0.040 0.000 2.787 536 G HA2 -0.153 3.774 3.960 -0.055 0.000 0.685 536 G HA3 -0.153 3.774 3.960 -0.055 0.000 0.685 536 G C -0.811 174.112 174.900 0.038 0.000 1.437 536 G CA -0.838 44.296 45.100 0.057 0.000 0.872 536 G HN 0.706 nan 8.290 nan 0.000 0.566 537 E N -0.043 120.170 120.200 0.022 0.000 2.502 537 E HA 0.208 4.525 4.350 -0.055 0.000 0.261 537 E C 0.575 177.237 176.600 0.103 0.000 0.974 537 E CA 0.818 57.159 56.400 -0.098 0.000 0.936 537 E CB -0.047 29.644 29.700 -0.016 0.000 0.926 537 E HN 0.699 nan 8.360 nan 0.000 0.459 538 F N 1.221 121.247 119.950 0.126 0.000 3.106 538 F HA -0.277 4.216 4.527 -0.056 0.000 0.281 538 F C 1.278 177.263 175.800 0.308 0.000 0.869 538 F CA 0.939 59.065 58.000 0.210 0.000 1.014 538 F CB -2.176 36.923 39.000 0.165 0.000 1.131 538 F HN 0.829 nan 8.300 nan 0.000 0.546 539 G N -0.160 108.820 108.800 0.301 0.000 2.249 539 G HA2 -0.337 3.590 3.960 -0.055 0.000 0.273 539 G HA3 -0.337 3.590 3.960 -0.055 0.000 0.273 539 G C 0.919 176.015 174.900 0.327 0.000 1.036 539 G CA 0.257 45.500 45.100 0.237 0.000 0.824 539 G HN 0.590 nan 8.290 nan 0.000 0.504 540 L N -0.698 120.755 121.223 0.384 0.000 2.261 540 L HA -0.062 4.245 4.340 -0.055 0.000 0.216 540 L C 2.259 179.329 176.870 0.333 0.000 1.114 540 L CA 1.434 56.547 54.840 0.455 0.000 0.777 540 L CB -0.194 42.067 42.059 0.336 0.000 0.910 540 L HN 0.145 nan 8.230 nan 0.000 0.440 541 D N -0.377 120.125 120.400 0.170 0.000 2.350 541 D HA -0.114 4.493 4.640 -0.055 0.000 0.216 541 D C 1.584 177.859 176.300 -0.041 0.000 0.968 541 D CA 0.636 54.682 54.000 0.077 0.000 0.894 541 D CB -0.183 40.648 40.800 0.052 0.000 0.909 541 D HN 0.286 nan 8.370 nan 0.000 0.520 542 N N -0.207 118.402 118.700 -0.153 0.000 2.461 542 N HA -0.017 4.690 4.740 -0.055 0.000 0.188 542 N C -0.356 174.760 175.510 -0.657 0.000 1.134 542 N CA 0.193 52.964 53.050 -0.466 0.000 0.878 542 N CB 0.268 38.424 38.487 -0.551 0.000 0.972 542 N HN 0.140 nan 8.380 nan 0.000 0.456 543 F N 0.760 120.714 119.950 0.007 0.000 2.480 543 F HA 0.240 4.737 4.527 -0.051 0.000 0.329 543 F C 0.944 176.805 175.800 0.101 0.000 1.091 543 F CA -1.422 56.624 58.000 0.077 0.000 0.972 543 F CB 0.772 39.861 39.000 0.149 0.000 1.150 543 F HN -0.232 nan 8.300 nan 0.000 0.467 544 D N 1.040 121.638 120.400 0.330 0.000 2.703 544 D HA -0.098 4.509 4.640 -0.055 0.000 0.225 544 D C 1.187 177.574 176.300 0.144 0.000 1.119 544 D CA 0.522 54.640 54.000 0.197 0.000 0.845 544 D CB 0.938 41.845 40.800 0.179 0.000 1.182 544 D HN 0.682 nan 8.370 nan 0.000 0.493 545 S N 2.186 117.911 115.700 0.042 0.000 2.461 545 S HA -0.211 4.226 4.470 -0.055 0.000 0.228 545 S C 1.724 176.298 174.600 -0.043 0.000 1.005 545 S CA 0.705 58.925 58.200 0.034 0.000 0.942 545 S CB -0.171 63.047 63.200 0.030 0.000 0.776 545 S HN 0.701 nan 8.310 nan 0.000 0.514 546 Q N 0.296 119.981 119.800 -0.192 0.000 2.226 546 Q HA -0.091 4.216 4.340 -0.055 0.000 0.204 546 Q C 1.327 177.154 176.000 -0.288 0.000 0.975 546 Q CA 1.338 56.960 55.803 -0.301 0.000 0.866 546 Q CB -0.659 27.793 28.738 -0.477 0.000 0.915 546 Q HN 0.573 nan 8.270 nan 0.000 0.440 547 F N 1.642 121.630 119.950 0.062 0.000 2.188 547 F HA 0.038 4.531 4.527 -0.057 0.000 0.289 547 F C 2.744 178.569 175.800 0.042 0.000 1.082 547 F CA 1.297 59.326 58.000 0.048 0.000 1.282 547 F CB -1.073 37.958 39.000 0.052 0.000 1.060 547 F HN 0.225 nan 8.300 nan 0.000 0.493 548 T N -2.108 112.580 114.554 0.225 0.000 3.007 548 T HA -0.102 4.215 4.350 -0.055 0.000 0.270 548 T C 1.397 176.159 174.700 0.104 0.000 1.107 548 T CA 1.221 63.415 62.100 0.156 0.000 1.118 548 T CB -0.468 68.507 68.868 0.177 0.000 0.889 548 T HN 0.095 nan 8.240 nan 0.000 0.506 549 N N 1.107 119.855 118.700 0.079 0.000 2.412 549 N HA 0.135 4.842 4.740 -0.055 0.000 0.184 549 N C 0.408 175.949 175.510 0.052 0.000 1.101 549 N CA 0.129 53.211 53.050 0.054 0.000 0.881 549 N CB 0.083 38.589 38.487 0.031 0.000 0.969 549 N HN 0.666 nan 8.380 nan 0.000 0.459 550 E N 1.738 121.980 120.200 0.071 0.000 2.418 550 E HA 0.068 4.385 4.350 -0.055 0.000 0.261 550 E C -2.133 174.500 176.600 0.055 0.000 1.070 550 E CA -1.295 55.146 56.400 0.067 0.000 0.931 550 E CB 0.366 30.125 29.700 0.098 0.000 0.954 550 E HN 0.114 nan 8.360 nan 0.000 0.439 551 P HA -0.001 nan 4.420 nan 0.000 0.271 551 P C -0.539 176.783 177.300 0.037 0.000 1.220 551 P CA -0.013 63.110 63.100 0.038 0.000 0.768 551 P CB 0.506 32.225 31.700 0.032 0.000 0.848 552 V N 4.950 124.884 119.914 0.033 0.000 2.242 552 V HA 0.049 4.136 4.120 -0.055 0.000 0.242 552 V C 0.874 176.986 176.094 0.030 0.000 1.240 552 V CA 0.663 62.980 62.300 0.028 0.000 1.211 552 V CB -1.782 30.055 31.823 0.022 0.000 1.338 552 V HN 0.695 nan 8.190 nan 0.000 0.499 553 Q N 3.522 123.342 119.800 0.033 0.000 2.630 553 Q HA 0.701 5.008 4.340 -0.055 0.000 0.295 553 Q C -1.648 174.379 176.000 0.044 0.000 0.944 553 Q CA -1.085 54.741 55.803 0.038 0.000 0.766 553 Q CB 1.902 30.660 28.738 0.033 0.000 1.471 553 Q HN 0.333 nan 8.270 nan 0.000 0.416 557 D N 0.947 121.352 120.400 0.009 0.000 2.390 557 D HA 0.267 4.874 4.640 -0.055 0.000 0.236 557 D C -0.151 176.149 176.300 0.000 0.000 1.189 557 D CA 0.861 54.863 54.000 0.002 0.000 0.887 557 D CB 0.630 41.435 40.800 0.008 0.000 1.198 557 D HN 0.307 nan 8.370 nan 0.000 0.444 558 D N 0.009 120.407 120.400 -0.005 0.000 2.462 558 D HA 0.097 4.704 4.640 -0.055 0.000 0.245 558 D C 0.357 176.656 176.300 -0.002 0.000 1.122 558 D CA -0.566 53.432 54.000 -0.004 0.000 0.864 558 D CB 1.108 41.903 40.800 -0.009 0.000 1.098 558 D HN 0.207 nan 8.370 nan 0.000 0.541 559 D N 2.775 123.176 120.400 0.002 0.000 2.158 559 D HA -0.213 4.394 4.640 -0.055 0.000 0.197 559 D C 0.767 177.069 176.300 0.003 0.000 0.995 559 D CA 1.534 55.536 54.000 0.004 0.000 0.846 559 D CB 0.327 41.130 40.800 0.006 0.000 0.941 559 D HN 0.454 nan 8.370 nan 0.000 0.456 560 D N -0.815 119.585 120.400 0.001 0.000 2.182 560 D HA -0.130 4.478 4.640 -0.055 0.000 0.201 560 D C 1.857 178.156 176.300 -0.001 0.000 0.986 560 D CA 0.974 54.974 54.000 -0.000 0.000 0.847 560 D CB 0.035 40.834 40.800 -0.002 0.000 0.942 560 D HN 0.427 nan 8.370 nan 0.000 0.467 561 I N -0.539 120.028 120.570 -0.004 0.000 2.556 561 I HA -0.106 4.031 4.170 -0.055 0.000 0.251 561 I C 2.054 178.171 176.117 -0.000 0.000 1.105 561 I CA 0.302 61.599 61.300 -0.006 0.000 1.436 561 I CB -0.103 37.888 38.000 -0.016 0.000 1.139 561 I HN -0.121 nan 8.210 nan 0.000 0.438 562 V N 2.391 122.304 119.914 -0.000 0.000 2.594 562 V HA -0.220 3.867 4.120 -0.055 0.000 0.253 562 V C 2.574 178.678 176.094 0.016 0.000 1.069 562 V CA 1.876 64.179 62.300 0.005 0.000 1.082 562 V CB -0.997 30.828 31.823 0.003 0.000 0.680 562 V HN 0.519 nan 8.190 nan 0.000 0.469 563 R N 0.733 121.242 120.500 0.014 0.000 2.276 563 R HA -0.056 4.252 4.340 -0.055 0.000 0.203 563 R C 1.601 177.913 176.300 0.021 0.000 1.017 563 R CA 1.057 57.168 56.100 0.018 0.000 1.010 563 R CB -0.197 30.112 30.300 0.014 0.000 0.900 563 R HN 0.372 nan 8.270 nan 0.000 0.469 564 K N 0.553 120.966 120.400 0.021 0.000 2.374 564 K HA 0.281 4.568 4.320 -0.055 0.000 0.196 564 K C -0.004 176.617 176.600 0.035 0.000 1.023 564 K CA -0.109 56.191 56.287 0.022 0.000 1.103 564 K CB 0.531 33.039 32.500 0.014 0.000 0.848 564 K HN 0.098 nan 8.250 nan 0.000 0.528 565 I N 2.025 122.625 120.570 0.050 0.000 2.471 565 I HA -0.040 4.098 4.170 -0.055 0.000 0.286 565 I C 0.093 176.267 176.117 0.094 0.000 1.079 565 I CA -0.357 60.997 61.300 0.089 0.000 1.398 565 I CB 0.610 38.676 38.000 0.110 0.000 1.403 565 I HN 0.002 nan 8.210 nan 0.000 0.530 566 D N 6.657 127.108 120.400 0.085 0.000 2.402 566 D HA 0.033 4.640 4.640 -0.055 0.000 0.235 566 D C 0.932 177.270 176.300 0.063 0.000 1.226 566 D CA -0.082 53.942 54.000 0.041 0.000 0.918 566 D CB 0.783 41.573 40.800 -0.016 0.000 1.043 566 D HN 0.362 nan 8.370 nan 0.000 0.506 567 Q N 1.674 121.541 119.800 0.113 0.000 2.291 567 Q HA -0.126 4.181 4.340 -0.055 0.000 0.205 567 Q C 1.847 177.919 176.000 0.119 0.000 0.970 567 Q CA 0.838 56.757 55.803 0.194 0.000 0.876 567 Q CB -0.232 28.595 28.738 0.149 0.000 0.935 567 Q HN 0.634 nan 8.270 nan 0.000 0.455 568 S N 0.425 116.139 115.700 0.025 0.000 2.419 568 S HA -0.204 4.234 4.470 -0.055 0.000 0.233 568 S C 1.788 176.331 174.600 -0.095 0.000 1.016 568 S CA 1.288 59.483 58.200 -0.009 0.000 0.974 568 S CB -0.094 63.097 63.200 -0.015 0.000 0.786 568 S HN 0.397 nan 8.310 nan 0.000 0.492 569 E N 0.358 120.399 120.200 -0.265 0.000 2.265 569 E HA -0.075 4.243 4.350 -0.055 0.000 0.196 569 E C 0.417 176.630 176.600 -0.646 0.000 0.996 569 E CA 1.129 57.198 56.400 -0.551 0.000 0.832 569 E CB -0.206 28.959 29.700 -0.890 0.000 0.756 569 E HN 0.815 nan 8.360 nan 0.000 0.491 570 F N 0.456 120.427 119.950 0.034 0.000 2.668 570 F HA 0.314 4.809 4.527 -0.055 0.000 0.301 570 F C 0.028 175.890 175.800 0.104 0.000 1.106 570 F CA -0.609 57.418 58.000 0.046 0.000 1.289 570 F CB 0.378 39.354 39.000 -0.040 0.000 1.006 570 F HN -0.226 nan 8.300 nan 0.000 0.535 571 E N 0.712 121.015 120.200 0.173 0.000 2.415 571 E HA 0.303 4.621 4.350 -0.055 0.000 0.263 571 E C 1.182 177.885 176.600 0.170 0.000 0.995 571 E CA 0.938 57.430 56.400 0.153 0.000 0.915 571 E CB 0.419 30.173 29.700 0.090 0.000 0.951 571 E HN 0.496 nan 8.360 nan 0.000 0.449 572 G N 3.051 111.957 108.800 0.177 0.000 2.157 572 G HA2 -0.335 3.592 3.960 -0.055 0.000 0.248 572 G HA3 -0.335 3.592 3.960 -0.055 0.000 0.248 572 G C 0.468 175.482 174.900 0.191 0.000 0.979 572 G CA 0.196 45.389 45.100 0.155 0.000 0.650 572 G HN 0.613 nan 8.290 nan 0.000 0.529 573 F N 1.468 121.483 119.950 0.108 0.000 2.171 573 F HA 0.215 4.709 4.527 -0.055 0.000 0.300 573 F C 1.465 177.309 175.800 0.073 0.000 1.090 573 F CA 1.404 59.453 58.000 0.082 0.000 1.293 573 F CB -0.050 38.999 39.000 0.083 0.000 1.013 573 F HN 0.296 nan 8.300 nan 0.000 0.486 574 E N 0.021 120.270 120.200 0.082 0.000 2.502 574 E HA 0.058 4.375 4.350 -0.055 0.000 0.261 574 E C -1.229 175.385 176.600 0.023 0.000 0.974 574 E CA 0.937 57.363 56.400 0.043 0.000 0.936 574 E CB 0.033 29.804 29.700 0.117 0.000 0.926 574 E HN 0.355 nan 8.360 nan 0.000 0.459 575 Y N 1.948 122.159 120.300 -0.149 0.000 2.521 575 Y HA 0.483 5.000 4.550 -0.055 0.000 0.332 575 Y C -1.756 174.082 175.900 -0.102 0.000 1.121 575 Y CA -0.823 57.192 58.100 -0.142 0.000 1.037 575 Y CB 1.130 39.456 38.460 -0.222 0.000 1.330 575 Y HN 0.455 nan 8.280 nan 0.000 0.452 576 I N 5.342 125.374 120.570 -0.897 0.000 2.569 576 I HA 0.301 4.439 4.170 -0.055 0.000 0.290 576 I C -0.892 174.533 176.117 -1.153 0.000 1.088 576 I CA -1.150 59.668 61.300 -0.804 0.000 1.047 576 I CB 2.136 39.900 38.000 -0.394 0.000 1.237 576 I HN 0.791 nan 8.210 nan 0.000 0.421 577 N N 6.988 125.162 118.700 -0.876 0.000 2.416 577 N HA 0.150 4.857 4.740 -0.055 0.000 0.246 577 N C -2.080 173.249 175.510 -0.302 0.000 1.260 577 N CA -0.693 52.072 53.050 -0.474 0.000 0.897 577 N CB 0.327 38.723 38.487 -0.152 0.000 1.110 577 N HN 0.385 nan 8.380 nan 0.000 0.439 578 P HA 0.201 nan 4.420 nan 0.000 0.259 578 P C -0.438 176.836 177.300 -0.044 0.000 1.530 578 P CA -0.051 62.996 63.100 -0.089 0.000 1.022 578 P CB 0.300 31.980 31.700 -0.033 0.000 1.514 579 L N 0.000 121.202 121.223 -0.036 0.000 2.949 579 L HA 0.000 4.307 4.340 -0.055 0.000 0.249 579 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 579 L CB 0.000 42.072 42.059 0.023 0.000 0.961 579 L HN 0.000 nan 8.230 nan 0.000 0.502