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_B DATA FIRST_RESID 237 DATA SEQUENCE MDPLGLQDFD LLRVIGRGSY AKVLLVRLKK TDRIYAMKVV KKELVNDDED DATA SEQUENCE IDWVQTEKHV FEQASNHPFL VGLHSCFQTE SRLFFVIEYV NGGDLMFHMQ DATA SEQUENCE RQRKLPEEHA RFYSAEISLA LNYLHERGII YRDLKLDNVL LDSEGHIKLT DATA SEQUENCE DYGMCKEGXX XGDTTSXFCG 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 -0.050 0.000 1.140 237 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 237 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 238 D N 0.212 120.580 120.400 -0.053 0.000 2.411 238 D HA 0.603 5.243 4.640 -0.000 0.000 0.251 238 D C -2.191 174.071 176.300 -0.064 0.000 1.201 238 D CA -1.146 52.824 54.000 -0.050 0.000 0.996 238 D CB -0.313 40.462 40.800 -0.043 0.000 1.101 238 D HN -0.062 nan 8.370 nan 0.000 0.504 239 P HA 0.164 nan 4.420 nan 0.000 0.272 239 P C -0.327 176.916 177.300 -0.095 0.000 1.230 239 P CA -0.472 62.590 63.100 -0.064 0.000 0.788 239 P CB 0.369 32.047 31.700 -0.037 0.000 0.949 240 L N 0.903 122.064 121.223 -0.102 0.000 2.540 240 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 240 L C 1.197 177.855 176.870 -0.353 0.000 1.212 240 L CA 0.656 55.396 54.840 -0.167 0.000 0.893 240 L CB -0.470 41.568 42.059 -0.034 0.000 1.138 240 L HN 0.587 nan 8.230 nan 0.000 0.491 241 G N 1.629 110.107 108.800 -0.537 0.000 2.766 241 G HA2 0.388 4.347 3.960 -0.000 0.000 0.288 241 G HA3 0.388 4.347 3.960 -0.000 0.000 0.288 241 G C 0.013 174.380 174.900 -0.890 0.000 1.408 241 G CA -0.772 43.794 45.100 -0.890 0.000 0.852 241 G HN 0.422 nan 8.290 nan 0.000 0.487 242 L N 0.429 121.230 121.223 -0.704 0.000 2.081 242 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 242 L C 2.978 179.790 176.870 -0.096 0.000 1.080 242 L CA 2.740 57.397 54.840 -0.305 0.000 0.754 242 L CB -0.472 41.458 42.059 -0.216 0.000 0.893 242 L HN 0.708 nan 8.230 nan 0.000 0.433 243 Q N -1.572 118.150 119.800 -0.130 0.000 2.437 243 Q HA -0.185 4.154 4.340 -0.000 0.000 0.210 243 Q C 0.842 176.780 176.000 -0.103 0.000 0.972 243 Q CA 1.501 57.254 55.803 -0.084 0.000 0.903 243 Q CB -0.728 27.959 28.738 -0.085 0.000 0.967 243 Q HN 0.540 nan 8.270 nan 0.000 0.486 244 D N -0.151 120.154 120.400 -0.159 0.000 2.349 244 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 244 D C -0.578 175.422 176.300 -0.500 0.000 1.029 244 D CA 0.307 54.110 54.000 -0.328 0.000 0.879 244 D CB -0.012 40.519 40.800 -0.449 0.000 0.906 244 D HN 0.148 nan 8.370 nan 0.000 0.528 245 F N 0.971 120.841 119.950 -0.133 0.000 2.520 245 F HA 0.228 4.755 4.527 -0.000 0.000 0.322 245 F C 0.468 176.229 175.800 -0.065 0.000 1.103 245 F CA -1.165 56.785 58.000 -0.083 0.000 0.926 245 F CB 1.615 40.579 39.000 -0.061 0.000 1.154 245 F HN -0.376 nan 8.300 nan 0.000 0.453 246 D N 3.780 124.236 120.400 0.093 0.000 2.308 246 D HA 0.277 4.917 4.640 -0.000 0.000 0.251 246 D C -0.143 176.194 176.300 0.061 0.000 1.127 246 D CA -0.030 54.002 54.000 0.054 0.000 0.876 246 D CB 1.443 42.249 40.800 0.010 0.000 1.176 246 D HN 0.325 nan 8.370 nan 0.000 0.446 247 L N 2.847 124.093 121.223 0.039 0.000 2.331 247 L HA 0.213 4.552 4.340 -0.000 0.000 0.278 247 L C 1.435 178.290 176.870 -0.024 0.000 1.106 247 L CA -0.344 54.501 54.840 0.010 0.000 0.824 247 L CB 0.986 43.060 42.059 0.024 0.000 1.142 247 L HN 0.283 nan 8.230 nan 0.000 0.443 248 L N 1.837 123.013 121.223 -0.079 0.000 2.526 248 L HA 0.299 4.639 4.340 -0.000 0.000 0.210 248 L C 0.449 177.288 176.870 -0.052 0.000 1.048 248 L CA 0.111 54.890 54.840 -0.102 0.000 0.852 248 L CB 0.388 42.271 42.059 -0.293 0.000 1.128 248 L HN 0.575 nan 8.230 nan 0.000 0.482 249 R N -0.969 119.485 120.500 -0.076 0.000 2.664 249 R HA 0.446 4.786 4.340 -0.000 0.000 0.266 249 R C -1.702 174.568 176.300 -0.051 0.000 1.046 249 R CA -0.410 55.672 56.100 -0.030 0.000 0.885 249 R CB 1.643 31.941 30.300 -0.003 0.000 1.254 249 R HN -0.257 nan 8.270 nan 0.000 0.465 250 V N 5.590 125.501 119.914 -0.005 0.000 2.498 250 V HA 0.287 4.406 4.120 -0.000 0.000 0.279 250 V C 1.203 177.282 176.094 -0.024 0.000 1.048 250 V CA 0.080 62.373 62.300 -0.011 0.000 0.967 250 V CB 1.181 33.040 31.823 0.061 0.000 0.988 250 V HN 0.800 nan 8.190 nan 0.000 0.473 251 I N 1.189 121.657 120.570 -0.170 0.000 4.403 251 I HA 0.720 4.889 4.170 -0.000 0.000 0.331 251 I C 0.644 176.536 176.117 -0.376 0.000 1.327 251 I CA 0.150 61.246 61.300 -0.341 0.000 1.175 251 I CB 0.973 38.448 38.000 -0.874 0.000 1.165 251 I HN 0.658 nan 8.210 nan 0.000 0.413 252 G N 1.318 109.794 108.800 -0.539 0.000 2.579 252 G HA2 0.636 4.596 3.960 -0.000 0.000 0.292 252 G HA3 0.636 4.596 3.960 -0.000 0.000 0.292 252 G C -1.737 172.679 174.900 -0.805 0.000 1.484 252 G CA -0.861 43.663 45.100 -0.960 0.000 0.813 252 G HN 0.113 nan 8.290 nan 0.000 0.515 253 R N -0.545 119.447 120.500 -0.846 0.000 2.584 253 R HA 0.682 5.022 4.340 -0.000 0.000 0.276 253 R C -0.014 176.203 176.300 -0.138 0.000 1.046 253 R CA -0.494 55.417 56.100 -0.315 0.000 0.906 253 R CB 2.502 32.739 30.300 -0.105 0.000 1.215 253 R HN 0.906 nan 8.270 nan 0.000 0.449 254 G N -0.214 108.560 108.800 -0.044 0.000 3.262 254 G HA2 0.254 4.214 3.960 -0.000 0.000 0.229 254 G HA3 0.254 4.214 3.960 -0.000 0.000 0.229 254 G C 0.434 175.355 174.900 0.035 0.000 1.280 254 G CA -0.433 44.681 45.100 0.024 0.000 0.951 254 G HN 0.449 nan 8.290 nan 0.000 0.589 255 S N -0.875 114.865 115.700 0.067 0.000 2.353 255 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 255 S C 1.985 176.520 174.600 -0.108 0.000 1.035 255 S CA 1.730 59.919 58.200 -0.018 0.000 1.025 255 S CB -0.455 62.744 63.200 -0.001 0.000 0.902 255 S HN 0.480 nan 8.310 nan 0.000 0.440 256 Y N 1.233 121.446 120.300 -0.145 0.000 2.301 256 Y HA 0.453 5.003 4.550 -0.000 0.000 0.295 256 Y C 1.263 177.069 175.900 -0.157 0.000 1.119 256 Y CA 0.235 58.190 58.100 -0.242 0.000 1.162 256 Y CB -0.237 37.968 38.460 -0.425 0.000 1.046 256 Y HN 0.221 nan 8.280 nan 0.000 0.538 257 A N 0.634 123.503 122.820 0.083 0.000 2.324 257 A HA 0.489 4.809 4.320 -0.000 0.000 0.330 257 A C -0.588 176.979 177.584 -0.028 0.000 1.165 257 A CA -0.736 51.321 52.037 0.034 0.000 0.813 257 A CB 0.752 19.796 19.000 0.073 0.000 1.197 257 A HN 0.143 nan 8.150 nan 0.000 0.484 258 K N 1.879 122.251 120.400 -0.047 0.000 2.185 258 K HA 0.578 4.898 4.320 -0.000 0.000 0.269 258 K C -1.378 175.180 176.600 -0.069 0.000 0.987 258 K CA -0.346 55.901 56.287 -0.066 0.000 0.865 258 K CB 1.118 33.591 32.500 -0.046 0.000 1.090 258 K HN 0.436 nan 8.250 nan 0.000 0.450 259 V N 5.970 125.815 119.914 -0.115 0.000 2.417 259 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 259 V C -0.245 175.772 176.094 -0.127 0.000 1.024 259 V CA -0.932 61.304 62.300 -0.108 0.000 0.861 259 V CB 1.247 32.992 31.823 -0.130 0.000 0.985 259 V HN 0.670 nan 8.190 nan 0.000 0.436 260 L N 4.471 125.640 121.223 -0.091 0.000 2.319 260 L HA 0.574 4.914 4.340 -0.000 0.000 0.267 260 L C -0.312 176.466 176.870 -0.154 0.000 1.011 260 L CA -0.670 54.105 54.840 -0.107 0.000 0.818 260 L CB 2.272 44.299 42.059 -0.053 0.000 1.316 260 L HN 0.469 nan 8.230 nan 0.000 0.432 261 L N 3.434 124.522 121.223 -0.226 0.000 2.276 261 L HA 0.549 4.889 4.340 -0.000 0.000 0.286 261 L C -0.460 176.246 176.870 -0.274 0.000 1.061 261 L CA -0.328 54.293 54.840 -0.364 0.000 0.807 261 L CB 1.514 43.271 42.059 -0.504 0.000 1.177 261 L HN 0.512 nan 8.230 nan 0.000 0.429 262 V N 3.071 122.855 119.914 -0.217 0.000 3.102 262 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 262 V C -0.839 175.239 176.094 -0.026 0.000 1.135 262 V CA -1.105 61.157 62.300 -0.064 0.000 1.022 262 V CB 2.009 33.863 31.823 0.052 0.000 1.056 262 V HN 0.924 nan 8.190 nan 0.000 0.436 263 R N 2.237 122.771 120.500 0.056 0.000 2.534 263 R HA 0.576 4.915 4.340 -0.000 0.000 0.301 263 R C -1.522 174.835 176.300 0.096 0.000 0.961 263 R CA -0.886 55.243 56.100 0.049 0.000 0.871 263 R CB 1.816 32.075 30.300 -0.068 0.000 1.170 263 R HN 0.811 nan 8.270 nan 0.000 0.446 264 L N 5.343 126.595 121.223 0.049 0.000 2.485 264 L HA 0.119 4.459 4.340 -0.000 0.000 0.279 264 L C 0.680 177.405 176.870 -0.242 0.000 1.124 264 L CA 0.722 55.346 54.840 -0.358 0.000 0.888 264 L CB 0.505 42.424 42.059 -0.233 0.000 1.217 264 L HN 0.771 nan 8.230 nan 0.000 0.464 265 K N 3.430 123.659 120.400 -0.285 0.000 2.103 265 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 265 K C 1.521 178.046 176.600 -0.124 0.000 1.048 265 K CA 1.984 58.176 56.287 -0.158 0.000 0.930 265 K CB -0.014 32.398 32.500 -0.146 0.000 0.716 265 K HN 0.655 nan 8.250 nan 0.000 0.444 266 K N 0.272 120.581 120.400 -0.152 0.000 2.459 266 K HA -0.007 4.313 4.320 -0.000 0.000 0.193 266 K C 1.175 177.733 176.600 -0.070 0.000 1.030 266 K CA 1.528 57.753 56.287 -0.104 0.000 1.026 266 K CB 0.367 32.798 32.500 -0.113 0.000 0.809 266 K HN 0.160 nan 8.250 nan 0.000 0.504 267 T N -3.369 111.146 114.554 -0.066 0.000 2.958 267 T HA 0.129 4.479 4.350 -0.000 0.000 0.256 267 T C 0.023 174.712 174.700 -0.018 0.000 0.983 267 T CA 0.276 62.362 62.100 -0.024 0.000 0.924 267 T CB 0.029 68.904 68.868 0.013 0.000 1.136 267 T HN 0.154 nan 8.240 nan 0.000 0.506 268 D N 0.768 121.149 120.400 -0.032 0.000 3.046 268 D HA -0.133 4.507 4.640 -0.000 0.000 0.210 268 D C -0.015 176.265 176.300 -0.033 0.000 1.124 268 D CA 0.719 54.705 54.000 -0.023 0.000 0.986 268 D CB -0.868 39.928 40.800 -0.007 0.000 1.118 268 D HN 0.562 nan 8.370 nan 0.000 0.416 269 R N 0.404 120.879 120.500 -0.040 0.000 2.490 269 R HA 0.552 4.891 4.340 -0.000 0.000 0.278 269 R C 0.857 176.991 176.300 -0.276 0.000 1.069 269 R CA -0.391 55.619 56.100 -0.151 0.000 1.080 269 R CB 0.896 31.113 30.300 -0.138 0.000 1.030 269 R HN 0.362 nan 8.270 nan 0.000 0.491 270 I N -0.865 119.437 120.570 -0.447 0.000 2.577 270 I HA 0.562 4.732 4.170 -0.000 0.000 0.305 270 I C -1.040 174.632 176.117 -0.742 0.000 0.986 270 I CA -0.911 60.123 61.300 -0.443 0.000 1.189 270 I CB 1.188 38.960 38.000 -0.380 0.000 1.355 270 I HN 0.447 nan 8.210 nan 0.000 0.476 271 Y N 2.348 122.584 120.300 -0.107 0.000 2.638 271 Y HA 0.690 5.239 4.550 -0.001 0.000 0.335 271 Y C -0.004 175.846 175.900 -0.083 0.000 1.155 271 Y CA -0.987 57.103 58.100 -0.017 0.000 1.046 271 Y CB 1.795 40.251 38.460 -0.007 0.000 1.303 271 Y HN 0.843 nan 8.280 nan 0.000 0.460 272 A N 2.084 125.030 122.820 0.210 0.000 2.302 272 A HA 0.760 5.079 4.320 -0.000 0.000 0.285 272 A C -0.773 176.846 177.584 0.059 0.000 1.105 272 A CA -0.517 51.584 52.037 0.105 0.000 0.816 272 A CB 0.715 19.824 19.000 0.181 0.000 1.067 272 A HN 0.780 nan 8.150 nan 0.000 0.489 273 M N 1.771 121.370 119.600 -0.001 0.000 2.151 273 M HA 0.330 4.810 4.480 -0.000 0.000 0.290 273 M C -1.212 175.101 176.300 0.021 0.000 0.965 273 M CA -0.247 55.047 55.300 -0.010 0.000 0.930 273 M CB 1.245 33.809 32.600 -0.059 0.000 1.560 273 M HN 0.647 nan 8.290 nan 0.000 0.438 274 K N 3.905 124.345 120.400 0.067 0.000 2.285 274 K HA 0.453 4.773 4.320 -0.000 0.000 0.286 274 K C -1.105 175.558 176.600 0.106 0.000 1.072 274 K CA -0.463 55.883 56.287 0.100 0.000 0.913 274 K CB 1.281 33.858 32.500 0.128 0.000 1.067 274 K HN 0.460 nan 8.250 nan 0.000 0.479 275 V N 4.234 124.134 119.914 -0.023 0.000 2.347 275 V HA 0.233 4.353 4.120 -0.000 0.000 0.280 275 V C -0.281 175.701 176.094 -0.187 0.000 1.021 275 V CA -0.892 61.257 62.300 -0.252 0.000 0.847 275 V CB 1.450 33.133 31.823 -0.235 0.000 0.990 275 V HN 0.419 nan 8.190 nan 0.000 0.444 276 V N 5.389 125.169 119.914 -0.224 0.000 2.407 276 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 276 V C 0.203 176.138 176.094 -0.266 0.000 1.018 276 V CA -1.141 61.078 62.300 -0.136 0.000 0.842 276 V CB 1.744 33.603 31.823 0.059 0.000 0.996 276 V HN 0.811 nan 8.190 nan 0.000 0.426 277 K N 3.517 123.782 120.400 -0.226 0.000 2.447 277 K HA 0.121 4.441 4.320 -0.000 0.000 0.281 277 K C 0.864 177.339 176.600 -0.209 0.000 1.031 277 K CA -0.063 56.091 56.287 -0.221 0.000 1.019 277 K CB 0.911 33.315 32.500 -0.160 0.000 0.918 277 K HN 0.506 nan 8.250 nan 0.000 0.476 278 K N 2.261 122.512 120.400 -0.248 0.000 2.281 278 K HA -0.223 4.097 4.320 -0.000 0.000 0.203 278 K C 1.568 178.149 176.600 -0.033 0.000 1.046 278 K CA 1.793 57.947 56.287 -0.221 0.000 0.938 278 K CB 0.062 32.361 32.500 -0.336 0.000 0.737 278 K HN 0.634 nan 8.250 nan 0.000 0.458 279 E N 0.527 120.693 120.200 -0.058 0.000 2.204 279 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 279 E C 1.455 178.023 176.600 -0.053 0.000 0.990 279 E CA 0.904 57.284 56.400 -0.032 0.000 0.821 279 E CB -0.244 29.426 29.700 -0.049 0.000 0.750 279 E HN 0.119 nan 8.360 nan 0.000 0.477 280 L N 0.495 121.655 121.223 -0.106 0.000 2.465 280 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 280 L C 1.559 178.361 176.870 -0.112 0.000 1.145 280 L CA 0.742 55.475 54.840 -0.179 0.000 0.834 280 L CB 0.700 42.573 42.059 -0.311 0.000 0.944 280 L HN 0.179 nan 8.230 nan 0.000 0.451 281 V N -1.867 118.050 119.914 0.006 0.000 3.070 281 V HA 0.191 4.311 4.120 -0.000 0.000 0.355 281 V C 0.861 177.082 176.094 0.212 0.000 1.400 281 V CA 0.086 62.460 62.300 0.124 0.000 1.170 281 V CB 0.317 32.247 31.823 0.177 0.000 1.169 281 V HN 0.420 nan 8.190 nan 0.000 0.554 282 N N -0.121 118.663 118.700 0.140 0.000 2.439 282 N HA 0.086 4.826 4.740 -0.000 0.000 0.176 282 N C 0.289 175.807 175.510 0.014 0.000 1.029 282 N CA 0.295 53.413 53.050 0.113 0.000 0.886 282 N CB 0.463 39.026 38.487 0.126 0.000 1.057 282 N HN 0.438 nan 8.380 nan 0.000 0.437 283 D N 0.996 121.408 120.400 0.021 0.000 2.256 283 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 283 D C 0.386 176.689 176.300 0.006 0.000 1.093 283 D CA -0.053 53.949 54.000 0.004 0.000 0.882 283 D CB 1.258 42.060 40.800 0.004 0.000 1.185 283 D HN 0.205 nan 8.370 nan 0.000 0.437 284 D N 1.942 122.339 120.400 -0.005 0.000 2.492 284 D HA -0.388 4.252 4.640 -0.000 0.000 0.592 284 D C 1.385 177.692 176.300 0.012 0.000 0.580 284 D CA 2.416 56.414 54.000 -0.002 0.000 1.582 284 D CB -0.570 40.233 40.800 0.004 0.000 0.192 284 D HN 0.764 nan 8.370 nan 0.000 0.207 285 E N 0.505 120.721 120.200 0.027 0.000 2.268 285 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 285 E C 1.033 177.679 176.600 0.077 0.000 0.995 285 E CA 1.310 57.737 56.400 0.045 0.000 0.836 285 E CB -0.224 29.504 29.700 0.047 0.000 0.763 285 E HN 0.358 nan 8.360 nan 0.000 0.491 286 D N 1.498 121.945 120.400 0.078 0.000 2.310 286 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 286 D C 1.969 178.381 176.300 0.187 0.000 0.965 286 D CA 0.871 54.946 54.000 0.125 0.000 0.879 286 D CB -0.139 40.713 40.800 0.087 0.000 0.921 286 D HN 0.526 nan 8.370 nan 0.000 0.510 287 I N -1.707 118.938 120.570 0.125 0.000 3.251 287 I HA -0.024 4.146 4.170 -0.000 0.000 0.277 287 I C 1.091 177.298 176.117 0.150 0.000 1.268 287 I CA 0.740 62.124 61.300 0.139 0.000 1.449 287 I CB -0.126 37.881 38.000 0.011 0.000 1.083 287 I HN -0.330 nan 8.210 nan 0.000 0.464 288 D N 0.741 121.216 120.400 0.125 0.000 2.178 288 D HA -0.227 4.412 4.640 -0.000 0.000 0.201 288 D C 1.623 177.976 176.300 0.088 0.000 0.980 288 D CA 1.293 55.339 54.000 0.076 0.000 0.842 288 D CB -0.509 40.328 40.800 0.062 0.000 0.948 288 D HN 0.652 nan 8.370 nan 0.000 0.472 289 W N 1.776 123.081 121.300 0.008 0.000 2.318 289 W HA -0.273 4.387 4.660 -0.000 0.000 0.313 289 W C 2.145 178.670 176.519 0.010 0.000 1.221 289 W CA 1.618 58.949 57.345 -0.024 0.000 1.266 289 W CB -0.320 29.125 29.460 -0.025 0.000 1.150 289 W HN -0.213 nan 8.180 nan 0.000 0.496 290 V N 0.969 121.106 119.914 0.373 0.000 2.287 290 V HA -0.376 3.744 4.120 -0.000 0.000 0.248 290 V C 2.501 178.636 176.094 0.068 0.000 1.053 290 V CA 2.300 64.806 62.300 0.343 0.000 1.027 290 V CB -1.179 30.915 31.823 0.452 0.000 0.646 290 V HN 0.267 nan 8.190 nan 0.000 0.447 291 Q N -0.280 119.488 119.800 -0.053 0.000 2.172 291 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 291 Q C 2.314 178.006 176.000 -0.513 0.000 0.964 291 Q CA 1.895 57.502 55.803 -0.327 0.000 0.855 291 Q CB -0.857 27.662 28.738 -0.365 0.000 0.918 291 Q HN 0.677 nan 8.270 nan 0.000 0.444 292 T N 1.907 116.254 114.554 -0.346 0.000 2.674 292 T HA -0.121 4.228 4.350 -0.000 0.000 0.265 292 T C 1.667 176.192 174.700 -0.291 0.000 1.039 292 T CA 1.105 63.028 62.100 -0.295 0.000 1.150 292 T CB -0.071 68.627 68.868 -0.284 0.000 0.864 292 T HN 0.218 nan 8.240 nan 0.000 0.427 293 E N 1.290 121.207 120.200 -0.473 0.000 2.048 293 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 293 E C 2.211 178.821 176.600 0.016 0.000 1.021 293 E CA 1.421 57.575 56.400 -0.410 0.000 0.825 293 E CB -0.337 28.866 29.700 -0.830 0.000 0.756 293 E HN 0.469 nan 8.360 nan 0.000 0.454 294 K N -0.240 120.241 120.400 0.136 0.000 2.057 294 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 294 K C 2.208 178.906 176.600 0.163 0.000 1.049 294 K CA 1.369 57.802 56.287 0.244 0.000 0.931 294 K CB -0.113 32.507 32.500 0.201 0.000 0.714 294 K HN 0.091 nan 8.250 nan 0.000 0.440 295 H N -0.081 118.962 119.070 -0.044 0.000 2.319 295 H HA -0.101 4.454 4.556 -0.000 0.000 0.299 295 H C 2.082 177.337 175.328 -0.121 0.000 1.092 295 H CA 1.623 57.619 56.048 -0.087 0.000 1.302 295 H CB -0.459 29.255 29.762 -0.080 0.000 1.373 295 H HN 0.003 nan 8.280 nan 0.000 0.497 296 V N 0.129 120.017 119.914 -0.044 0.000 2.323 296 V HA -0.193 3.927 4.120 -0.000 0.000 0.244 296 V C 2.229 178.134 176.094 -0.316 0.000 1.041 296 V CA 1.437 63.568 62.300 -0.281 0.000 1.025 296 V CB -0.805 30.724 31.823 -0.490 0.000 0.656 296 V HN 0.255 nan 8.190 nan 0.000 0.451 297 F N 0.949 120.821 119.950 -0.130 0.000 2.115 297 F HA -0.314 4.212 4.527 -0.000 0.000 0.300 297 F C 2.563 178.342 175.800 -0.035 0.000 1.092 297 F CA 2.130 60.142 58.000 0.020 0.000 1.245 297 F CB -0.197 38.862 39.000 0.099 0.000 0.995 297 F HN 0.293 nan 8.300 nan 0.000 0.481 298 E N 0.625 120.876 120.200 0.086 0.000 2.023 298 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 298 E C 1.960 178.573 176.600 0.022 0.000 1.003 298 E CA 1.883 58.267 56.400 -0.027 0.000 0.809 298 E CB -0.645 28.961 29.700 -0.157 0.000 0.755 298 E HN 0.423 nan 8.360 nan 0.000 0.449 299 Q N -0.910 118.875 119.800 -0.025 0.000 2.437 299 Q HA 0.052 4.392 4.340 -0.000 0.000 0.210 299 Q C 1.713 177.759 176.000 0.077 0.000 0.972 299 Q CA 1.040 56.840 55.803 -0.006 0.000 0.903 299 Q CB -0.179 28.510 28.738 -0.081 0.000 0.967 299 Q HN 0.486 nan 8.270 nan 0.000 0.486 300 A N -0.583 122.250 122.820 0.021 0.000 2.169 300 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 300 A C 0.917 178.561 177.584 0.100 0.000 1.153 300 A CA 0.135 52.185 52.037 0.021 0.000 0.756 300 A CB 0.261 19.203 19.000 -0.096 0.000 0.813 300 A HN 0.197 nan 8.150 nan 0.000 0.471 301 S N 0.822 116.604 115.700 0.138 0.000 2.645 301 S HA 0.220 4.690 4.470 -0.000 0.000 0.266 301 S C 1.274 175.929 174.600 0.092 0.000 1.258 301 S CA 0.081 58.370 58.200 0.147 0.000 0.990 301 S CB 0.449 63.757 63.200 0.180 0.000 0.967 301 S HN 0.795 nan 8.310 nan 0.000 0.556 302 N N 1.285 120.032 118.700 0.079 0.000 2.456 302 N HA -0.363 4.376 4.740 -0.000 0.000 0.236 302 N C -0.002 175.453 175.510 -0.091 0.000 1.299 302 N CA 1.478 54.535 53.050 0.013 0.000 0.822 302 N CB -1.770 36.726 38.487 0.016 0.000 1.240 302 N HN 0.845 nan 8.380 nan 0.000 0.595 303 H N 1.525 120.452 119.070 -0.239 0.000 2.815 303 H HA 0.080 4.636 4.556 -0.000 0.000 0.350 303 H C -1.291 173.821 175.328 -0.359 0.000 1.080 303 H CA -0.172 55.605 56.048 -0.451 0.000 1.433 303 H CB 1.260 30.530 29.762 -0.820 0.000 1.432 303 H HN 0.119 nan 8.280 nan 0.000 0.592 304 P HA -0.080 nan 4.420 nan 0.000 0.225 304 P C 0.170 177.267 177.300 -0.339 0.000 1.156 304 P CA 0.944 63.610 63.100 -0.723 0.000 0.787 304 P CB 0.185 31.177 31.700 -1.180 0.000 0.802 305 F N -0.847 119.152 119.950 0.081 0.000 2.735 305 F HA 0.393 4.920 4.527 -0.000 0.000 0.308 305 F C 0.721 176.586 175.800 0.108 0.000 1.112 305 F CA -0.800 57.278 58.000 0.130 0.000 1.235 305 F CB -0.254 38.828 39.000 0.137 0.000 1.027 305 F HN -0.260 nan 8.300 nan 0.000 0.528 306 L N -0.276 121.095 121.223 0.247 0.000 2.388 306 L HA 0.586 4.926 4.340 -0.000 0.000 0.264 306 L C -0.421 176.574 176.870 0.208 0.000 0.998 306 L CA -1.217 53.719 54.840 0.161 0.000 0.817 306 L CB 2.585 44.665 42.059 0.035 0.000 1.338 306 L HN -0.398 nan 8.230 nan 0.000 0.414 307 V N 1.695 121.775 119.914 0.276 0.000 2.470 307 V HA 0.352 4.472 4.120 -0.000 0.000 0.276 307 V C 0.830 177.196 176.094 0.454 0.000 1.040 307 V CA -0.099 62.391 62.300 0.317 0.000 1.008 307 V CB 0.805 32.801 31.823 0.289 0.000 0.990 307 V HN 0.863 nan 8.190 nan 0.000 0.477 308 G N 4.256 113.274 108.800 0.363 0.000 2.477 308 G HA2 0.566 4.525 3.960 -0.000 0.000 0.304 308 G HA3 0.566 4.525 3.960 -0.000 0.000 0.304 308 G C -0.831 174.280 174.900 0.351 0.000 1.175 308 G CA -0.740 44.573 45.100 0.354 0.000 0.907 308 G HN 0.611 nan 8.290 nan 0.000 0.509 309 L N 1.339 122.742 121.223 0.300 0.000 2.272 309 L HA 0.271 4.611 4.340 -0.000 0.000 0.289 309 L C 1.219 178.233 176.870 0.240 0.000 1.032 309 L CA -0.833 54.114 54.840 0.178 0.000 0.810 309 L CB 1.437 43.589 42.059 0.156 0.000 1.205 309 L HN 0.857 nan 8.230 nan 0.000 0.422 310 H N 3.425 122.542 119.070 0.077 0.000 2.384 310 H HA 0.070 4.626 4.556 -0.001 0.000 0.300 310 H C 0.007 175.350 175.328 0.026 0.000 1.057 310 H CA 0.990 57.041 56.048 0.006 0.000 1.370 310 H CB 0.840 30.442 29.762 -0.267 0.000 1.417 310 H HN 0.652 nan 8.280 nan 0.000 0.527 311 S N -1.099 114.682 115.700 0.135 0.000 2.622 311 S HA 0.402 4.872 4.470 -0.000 0.000 0.275 311 S C -1.473 173.212 174.600 0.141 0.000 1.112 311 S CA -0.874 57.405 58.200 0.131 0.000 0.837 311 S CB 1.176 64.453 63.200 0.129 0.000 1.082 311 S HN 0.231 nan 8.310 nan 0.000 0.456 312 C N 2.082 121.431 119.300 0.083 0.000 2.563 312 C HA 1.022 5.482 4.460 -0.000 0.000 0.314 312 C C -0.752 174.298 174.990 0.100 0.000 1.199 312 C CA -0.590 58.314 59.018 -0.191 0.000 1.564 312 C CB 0.233 27.490 27.740 -0.805 0.000 2.173 312 C HN 0.983 nan 8.230 nan 0.000 0.485 313 F N 0.654 120.689 119.950 0.143 0.000 2.831 313 F HA 0.751 5.278 4.527 -0.000 0.000 0.318 313 F C -1.161 174.903 175.800 0.440 0.000 1.174 313 F CA -0.928 57.219 58.000 0.245 0.000 0.918 313 F CB 1.135 40.185 39.000 0.084 0.000 1.364 313 F HN 0.599 nan 8.300 nan 0.000 0.475 314 Q N 0.354 120.465 119.800 0.519 0.000 2.456 314 Q HA 0.741 5.080 4.340 -0.000 0.000 0.284 314 Q C -1.535 174.682 176.000 0.361 0.000 1.061 314 Q CA -0.804 55.192 55.803 0.322 0.000 0.799 314 Q CB 2.790 31.550 28.738 0.037 0.000 1.445 314 Q HN 0.940 nan 8.270 nan 0.000 0.411 315 T N -2.848 111.906 114.554 0.333 0.000 2.804 315 T HA 0.304 4.653 4.350 -0.000 0.000 0.272 315 T C 0.768 175.523 174.700 0.090 0.000 0.986 315 T CA -0.371 61.864 62.100 0.224 0.000 0.999 315 T CB 1.345 70.385 68.868 0.287 0.000 1.307 315 T HN 0.780 nan 8.240 nan 0.000 0.586 316 E N 0.197 120.439 120.200 0.069 0.000 2.077 316 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 316 E C 1.999 178.589 176.600 -0.016 0.000 0.989 316 E CA 1.632 58.050 56.400 0.031 0.000 0.800 316 E CB -0.130 29.592 29.700 0.037 0.000 0.746 316 E HN 0.718 nan 8.360 nan 0.000 0.452 317 S N -0.861 114.826 115.700 -0.021 0.000 2.524 317 S HA 0.178 4.648 4.470 -0.000 0.000 0.216 317 S C 0.751 175.245 174.600 -0.176 0.000 0.987 317 S CA -0.378 57.778 58.200 -0.074 0.000 0.909 317 S CB 0.415 63.589 63.200 -0.043 0.000 0.781 317 S HN 0.014 nan 8.310 nan 0.000 0.521 318 R N -0.192 120.180 120.500 -0.213 0.000 2.771 318 R HA 0.670 5.010 4.340 -0.000 0.000 0.274 318 R C -1.566 174.367 176.300 -0.610 0.000 0.987 318 R CA -0.686 55.147 56.100 -0.445 0.000 0.908 318 R CB 1.668 31.619 30.300 -0.581 0.000 1.213 318 R HN 0.161 nan 8.270 nan 0.000 0.468 319 L N 2.132 122.877 121.223 -0.797 0.000 2.334 319 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 319 L C -1.092 175.237 176.870 -0.902 0.000 1.014 319 L CA -0.592 53.749 54.840 -0.833 0.000 0.815 319 L CB 1.092 42.624 42.059 -0.878 0.000 1.268 319 L HN 0.444 nan 8.230 nan 0.000 0.428 320 F N 1.934 121.552 119.950 -0.554 0.000 2.518 320 F HA 0.487 5.014 4.527 -0.000 0.000 0.323 320 F C -0.579 174.862 175.800 -0.599 0.000 1.129 320 F CA -0.429 57.191 58.000 -0.634 0.000 0.920 320 F CB 1.509 39.699 39.000 -1.350 0.000 1.160 320 F HN 0.117 nan 8.300 nan 0.000 0.440 321 F N 2.938 122.834 119.950 -0.090 0.000 2.403 321 F HA 0.553 5.080 4.527 -0.001 0.000 0.355 321 F C -0.357 175.319 175.800 -0.206 0.000 1.119 321 F CA -1.150 56.755 58.000 -0.158 0.000 1.007 321 F CB 1.484 40.347 39.000 -0.229 0.000 1.194 321 F HN 0.034 nan 8.300 nan 0.000 0.443 322 V N 5.892 125.785 119.914 -0.035 0.000 2.364 322 V HA 0.525 4.645 4.120 -0.000 0.000 0.272 322 V C 0.192 176.278 176.094 -0.013 0.000 1.036 322 V CA -0.533 61.729 62.300 -0.063 0.000 0.880 322 V CB 0.865 32.623 31.823 -0.108 0.000 0.991 322 V HN 0.651 nan 8.190 nan 0.000 0.460 323 I N 0.641 121.241 120.570 0.051 0.000 3.174 323 I HA 0.658 4.828 4.170 -0.000 0.000 0.313 323 I C -0.149 176.155 176.117 0.312 0.000 1.155 323 I CA -1.212 60.155 61.300 0.112 0.000 0.977 323 I CB 2.107 40.094 38.000 -0.021 0.000 1.248 323 I HN 0.379 nan 8.210 nan 0.000 0.453 324 E N 1.847 122.243 120.200 0.326 0.000 2.558 324 E HA -0.075 4.275 4.350 -0.000 0.000 0.255 324 E C -1.446 175.340 176.600 0.311 0.000 0.968 324 E CA 0.259 56.854 56.400 0.325 0.000 0.939 324 E CB 0.367 30.221 29.700 0.256 0.000 0.921 324 E HN 0.424 nan 8.360 nan 0.000 0.477 325 Y N 4.160 124.540 120.300 0.135 0.000 2.480 325 Y HA 0.177 4.726 4.550 -0.001 0.000 0.341 325 Y C -0.798 175.187 175.900 0.141 0.000 1.031 325 Y CA -0.635 57.531 58.100 0.111 0.000 1.295 325 Y CB 0.363 38.850 38.460 0.045 0.000 1.162 325 Y HN 0.133 nan 8.280 nan 0.000 0.523 326 V N 7.845 127.703 119.914 -0.092 0.000 2.350 326 V HA 0.236 4.355 4.120 -0.000 0.000 0.285 326 V C -0.094 175.856 176.094 -0.241 0.000 1.014 326 V CA -0.719 61.496 62.300 -0.141 0.000 0.831 326 V CB 1.191 33.026 31.823 0.021 0.000 1.000 326 V HN 0.851 nan 8.190 nan 0.000 0.433 327 N N 3.086 121.552 118.700 -0.391 0.000 2.238 327 N HA 0.117 4.857 4.740 -0.000 0.000 0.235 327 N C 1.089 176.412 175.510 -0.311 0.000 1.209 327 N CA 0.332 53.145 53.050 -0.395 0.000 0.879 327 N CB 1.114 39.316 38.487 -0.475 0.000 1.136 327 N HN 0.596 nan 8.380 nan 0.000 0.517 328 G N -0.480 108.194 108.800 -0.210 0.000 2.985 328 G HA2 0.451 4.411 3.960 -0.000 0.000 0.209 328 G HA3 0.451 4.411 3.960 -0.000 0.000 0.209 328 G C 0.820 175.619 174.900 -0.167 0.000 1.165 328 G CA 0.243 45.259 45.100 -0.139 0.000 0.776 328 G HN 0.697 nan 8.290 nan 0.000 0.541 329 G N 0.382 108.996 108.800 -0.309 0.000 2.508 329 G HA2 0.175 4.135 3.960 -0.000 0.000 0.220 329 G HA3 0.175 4.135 3.960 -0.000 0.000 0.220 329 G C -0.692 174.116 174.900 -0.152 0.000 1.287 329 G CA 0.219 45.133 45.100 -0.310 0.000 0.916 329 G HN 1.197 nan 8.290 nan 0.000 0.574 330 D N -1.619 118.743 120.400 -0.064 0.000 2.599 330 D HA 0.521 5.161 4.640 -0.000 0.000 0.252 330 D C 1.218 177.530 176.300 0.019 0.000 1.232 330 D CA -0.531 53.458 54.000 -0.019 0.000 0.819 330 D CB 0.421 41.233 40.800 0.020 0.000 1.401 330 D HN 0.601 nan 8.370 nan 0.000 0.429 331 L N -0.184 121.023 121.223 -0.027 0.000 2.275 331 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 331 L C 2.199 179.111 176.870 0.070 0.000 1.119 331 L CA 0.846 55.673 54.840 -0.023 0.000 0.790 331 L CB -0.385 41.623 42.059 -0.085 0.000 0.919 331 L HN 0.475 nan 8.230 nan 0.000 0.443 332 M N -0.149 119.508 119.600 0.094 0.000 2.059 332 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 332 M C 2.072 178.449 176.300 0.129 0.000 1.072 332 M CA 1.996 57.362 55.300 0.110 0.000 1.117 332 M CB -0.601 32.075 32.600 0.126 0.000 1.320 332 M HN 0.059 nan 8.290 nan 0.000 0.408 333 F N -0.330 119.635 119.950 0.026 0.000 2.126 333 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 333 F C 2.510 178.322 175.800 0.020 0.000 1.096 333 F CA 2.422 60.437 58.000 0.025 0.000 1.255 333 F CB -0.670 38.345 39.000 0.025 0.000 0.997 333 F HN 0.411 nan 8.300 nan 0.000 0.479 334 H N -0.583 118.544 119.070 0.095 0.000 2.352 334 H HA -0.204 4.351 4.556 -0.000 0.000 0.299 334 H C 2.159 177.415 175.328 -0.119 0.000 1.097 334 H CA 2.346 58.346 56.048 -0.080 0.000 1.311 334 H CB -0.107 29.535 29.762 -0.199 0.000 1.377 334 H HN 0.061 nan 8.280 nan 0.000 0.504 335 M N 0.241 119.788 119.600 -0.089 0.000 2.132 335 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 335 M C 2.164 178.371 176.300 -0.155 0.000 1.065 335 M CA 1.415 56.635 55.300 -0.134 0.000 1.122 335 M CB -0.954 31.625 32.600 -0.035 0.000 1.365 335 M HN 0.446 nan 8.290 nan 0.000 0.411 336 Q N -0.904 118.804 119.800 -0.154 0.000 2.181 336 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 336 Q C 2.295 178.163 176.000 -0.219 0.000 0.980 336 Q CA 1.096 56.782 55.803 -0.194 0.000 0.862 336 Q CB -0.031 28.538 28.738 -0.282 0.000 0.905 336 Q HN 0.310 nan 8.270 nan 0.000 0.429 337 R N -0.033 120.319 120.500 -0.247 0.000 2.075 337 R HA 0.005 4.345 4.340 -0.000 0.000 0.220 337 R C 1.962 178.149 176.300 -0.189 0.000 1.118 337 R CA 0.927 56.907 56.100 -0.200 0.000 0.986 337 R CB 0.142 30.351 30.300 -0.151 0.000 0.884 337 R HN 0.261 nan 8.270 nan 0.000 0.439 338 Q N 0.431 120.058 119.800 -0.289 0.000 2.311 338 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 338 Q C 0.691 176.578 176.000 -0.188 0.000 0.954 338 Q CA 0.339 55.977 55.803 -0.275 0.000 0.885 338 Q CB 0.193 28.647 28.738 -0.473 0.000 0.963 338 Q HN 0.252 nan 8.270 nan 0.000 0.471 339 R N -0.047 120.351 120.500 -0.171 0.000 2.902 339 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 339 R C 0.551 176.791 176.300 -0.101 0.000 0.777 339 R CA 2.153 58.184 56.100 -0.116 0.000 1.747 339 R CB -1.518 28.725 30.300 -0.095 0.000 1.248 339 R HN 0.471 nan 8.270 nan 0.000 0.577 340 K N 0.282 120.615 120.400 -0.112 0.000 2.589 340 K HA 0.506 4.826 4.320 -0.000 0.000 0.265 340 K C -1.240 175.300 176.600 -0.100 0.000 0.935 340 K CA -0.795 55.435 56.287 -0.093 0.000 0.850 340 K CB 1.464 33.911 32.500 -0.088 0.000 1.372 340 K HN 0.023 nan 8.250 nan 0.000 0.420 341 L N 2.600 123.784 121.223 -0.065 0.000 2.322 341 L HA 0.529 4.868 4.340 -0.000 0.000 0.279 341 L C -2.117 174.694 176.870 -0.099 0.000 1.036 341 L CA -2.429 52.375 54.840 -0.059 0.000 0.807 341 L CB 1.446 43.562 42.059 0.095 0.000 1.226 341 L HN 0.593 nan 8.230 nan 0.000 0.433 342 P HA -0.058 nan 4.420 nan 0.000 0.267 342 P C 0.428 177.699 177.300 -0.049 0.000 1.201 342 P CA -0.072 62.908 63.100 -0.200 0.000 0.775 342 P CB 0.592 32.047 31.700 -0.408 0.000 0.854 343 E N 1.336 121.536 120.200 0.001 0.000 2.118 343 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 343 E C 0.966 177.615 176.600 0.081 0.000 0.992 343 E CA 1.490 57.945 56.400 0.092 0.000 0.804 343 E CB -0.031 29.726 29.700 0.094 0.000 0.741 343 E HN 0.396 nan 8.360 nan 0.000 0.458 344 E N 0.374 120.598 120.200 0.039 0.000 2.013 344 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 344 E C 2.013 178.699 176.600 0.142 0.000 1.018 344 E CA 1.927 58.358 56.400 0.052 0.000 0.834 344 E CB -0.735 29.023 29.700 0.096 0.000 0.770 344 E HN 0.424 nan 8.360 nan 0.000 0.459 345 H N 0.521 119.562 119.070 -0.050 0.000 2.267 345 H HA -0.160 4.395 4.556 -0.000 0.000 0.291 345 H C 1.991 177.284 175.328 -0.058 0.000 1.094 345 H CA 1.687 57.672 56.048 -0.105 0.000 1.227 345 H CB -1.078 28.684 29.762 -0.001 0.000 1.351 345 H HN 0.294 nan 8.280 nan 0.000 0.483 346 A N 0.810 123.789 122.820 0.265 0.000 1.986 346 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 346 A C 2.434 180.217 177.584 0.333 0.000 1.171 346 A CA 1.777 54.004 52.037 0.317 0.000 0.640 346 A CB -0.532 18.633 19.000 0.275 0.000 0.811 346 A HN 0.335 nan 8.150 nan 0.000 0.451 347 R N -1.830 118.826 120.500 0.260 0.000 2.066 347 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 347 R C 2.008 178.427 176.300 0.197 0.000 1.131 347 R CA 1.647 57.882 56.100 0.225 0.000 0.955 347 R CB -0.474 29.721 30.300 -0.174 0.000 0.851 347 R HN 0.568 nan 8.270 nan 0.000 0.432 348 F N 0.596 120.479 119.950 -0.112 0.000 2.095 348 F HA -0.284 4.242 4.527 -0.001 0.000 0.298 348 F C 1.728 177.430 175.800 -0.163 0.000 1.104 348 F CA 1.612 59.471 58.000 -0.236 0.000 1.232 348 F CB -0.402 38.329 39.000 -0.449 0.000 0.987 348 F HN 0.018 nan 8.300 nan 0.000 0.475 349 Y N 0.575 120.971 120.300 0.161 0.000 2.145 349 Y HA -0.192 4.358 4.550 -0.001 0.000 0.286 349 Y C 3.056 178.958 175.900 0.004 0.000 1.145 349 Y CA 1.180 59.303 58.100 0.038 0.000 1.148 349 Y CB -1.649 36.890 38.460 0.132 0.000 0.981 349 Y HN 0.220 nan 8.280 nan 0.000 0.507 350 S N -0.416 115.464 115.700 0.300 0.000 2.423 350 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 350 S C 2.147 176.924 174.600 0.295 0.000 1.014 350 S CA 0.712 59.106 58.200 0.324 0.000 0.965 350 S CB -0.660 62.825 63.200 0.475 0.000 0.785 350 S HN 0.334 nan 8.310 nan 0.000 0.495 351 A N 1.843 124.767 122.820 0.175 0.000 1.874 351 A HA 0.088 4.408 4.320 -0.000 0.000 0.214 351 A C 2.165 179.741 177.584 -0.013 0.000 1.189 351 A CA 1.033 53.077 52.037 0.011 0.000 0.615 351 A CB -0.642 18.147 19.000 -0.352 0.000 0.830 351 A HN 0.555 nan 8.150 nan 0.000 0.443 352 E N -0.123 119.863 120.200 -0.357 0.000 2.085 352 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 352 E C 1.878 178.324 176.600 -0.258 0.000 0.994 352 E CA 1.357 57.381 56.400 -0.627 0.000 0.801 352 E CB -0.306 28.657 29.700 -1.228 0.000 0.743 352 E HN 0.681 nan 8.360 nan 0.000 0.453 353 I N 0.530 121.048 120.570 -0.086 0.000 2.179 353 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 353 I C 2.495 178.690 176.117 0.131 0.000 1.088 353 I CA 0.735 62.046 61.300 0.018 0.000 1.357 353 I CB -0.255 37.775 38.000 0.050 0.000 1.051 353 I HN 0.008 nan 8.210 nan 0.000 0.409 354 S N 0.907 116.781 115.700 0.290 0.000 2.383 354 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 354 S C 1.992 176.879 174.600 0.478 0.000 1.030 354 S CA 1.334 59.860 58.200 0.543 0.000 1.002 354 S CB -0.292 63.288 63.200 0.635 0.000 0.829 354 S HN 0.297 nan 8.310 nan 0.000 0.467 355 L N 0.792 122.286 121.223 0.452 0.000 2.056 355 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 355 L C 2.736 179.700 176.870 0.157 0.000 1.078 355 L CA 1.219 56.274 54.840 0.358 0.000 0.749 355 L CB -0.612 41.801 42.059 0.590 0.000 0.901 355 L HN 0.301 nan 8.230 nan 0.000 0.433 356 A N -0.034 122.914 122.820 0.213 0.000 1.902 356 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 356 A C 2.240 179.677 177.584 -0.245 0.000 1.181 356 A CA 1.486 53.500 52.037 -0.038 0.000 0.623 356 A CB -0.695 18.350 19.000 0.075 0.000 0.818 356 A HN 0.363 nan 8.150 nan 0.000 0.443 357 L N -0.631 120.426 121.223 -0.276 0.000 2.156 357 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 357 L C 2.463 178.820 176.870 -0.855 0.000 1.095 357 L CA 1.355 55.827 54.840 -0.613 0.000 0.770 357 L CB -0.467 41.146 42.059 -0.743 0.000 0.914 357 L HN 0.509 nan 8.230 nan 0.000 0.439 358 N N -0.176 118.243 118.700 -0.469 0.000 2.106 358 N HA -0.277 4.463 4.740 -0.000 0.000 0.188 358 N C 1.925 177.173 175.510 -0.437 0.000 1.029 358 N CA 1.320 54.076 53.050 -0.489 0.000 0.848 358 N CB -0.306 37.610 38.487 -0.952 0.000 1.007 358 N HN 0.282 nan 8.380 nan 0.000 0.423 359 Y N 0.314 120.326 120.300 -0.479 0.000 2.114 359 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 359 Y C 1.893 177.558 175.900 -0.393 0.000 1.165 359 Y CA 1.427 59.272 58.100 -0.424 0.000 1.148 359 Y CB -0.436 37.659 38.460 -0.609 0.000 0.972 359 Y HN 0.102 nan 8.280 nan 0.000 0.504 360 L N 0.230 121.276 121.223 -0.295 0.000 1.990 360 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 360 L C 2.432 179.136 176.870 -0.277 0.000 1.072 360 L CA 2.265 56.934 54.840 -0.286 0.000 0.755 360 L CB -1.499 40.390 42.059 -0.282 0.000 0.889 360 L HN 0.420 nan 8.230 nan 0.000 0.432 361 H N -0.510 118.267 119.070 -0.490 0.000 2.319 361 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 361 H C 1.667 176.560 175.328 -0.724 0.000 1.092 361 H CA 1.225 56.723 56.048 -0.916 0.000 1.302 361 H CB 0.152 29.212 29.762 -1.170 0.000 1.373 361 H HN 0.526 nan 8.280 nan 0.000 0.497 362 E N 1.131 121.106 120.200 -0.375 0.000 2.511 362 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 362 E C 1.197 177.634 176.600 -0.271 0.000 1.066 362 E CA 0.198 56.436 56.400 -0.271 0.000 0.871 362 E CB 0.102 29.664 29.700 -0.230 0.000 0.863 362 E HN 0.268 nan 8.360 nan 0.000 0.520 363 R N 0.503 120.802 120.500 -0.335 0.000 2.391 363 R HA 0.132 4.472 4.340 -0.000 0.000 0.249 363 R C 0.885 177.117 176.300 -0.114 0.000 0.957 363 R CA 0.605 56.547 56.100 -0.263 0.000 1.093 363 R CB 0.121 30.208 30.300 -0.355 0.000 1.156 363 R HN 0.323 nan 8.270 nan 0.000 0.526 364 G N 0.741 109.521 108.800 -0.034 0.000 2.221 364 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 364 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 364 G C 0.023 175.054 174.900 0.219 0.000 1.041 364 G CA 0.177 45.374 45.100 0.162 0.000 0.807 364 G HN 0.308 nan 8.290 nan 0.000 0.502 365 I N 0.107 120.801 120.570 0.208 0.000 2.530 365 I HA 0.510 4.680 4.170 -0.000 0.000 0.297 365 I C 0.339 176.687 176.117 0.385 0.000 1.011 365 I CA -1.182 60.235 61.300 0.196 0.000 1.107 365 I CB 1.893 39.903 38.000 0.016 0.000 1.285 365 I HN -0.068 nan 8.210 nan 0.000 0.436 366 I N 5.401 126.143 120.570 0.286 0.000 2.354 366 I HA 0.123 4.292 4.170 -0.000 0.000 0.286 366 I C 0.311 176.560 176.117 0.219 0.000 1.007 366 I CA -0.566 60.913 61.300 0.298 0.000 1.167 366 I CB 1.348 39.447 38.000 0.165 0.000 1.320 366 I HN 0.623 nan 8.210 nan 0.000 0.458 367 Y N 7.286 127.632 120.300 0.077 0.000 2.089 367 Y HA -0.188 4.361 4.550 -0.000 0.000 0.282 367 Y C 1.698 177.605 175.900 0.012 0.000 1.139 367 Y CA 1.612 59.718 58.100 0.010 0.000 1.123 367 Y CB 0.071 38.514 38.460 -0.028 0.000 0.980 367 Y HN 0.569 nan 8.280 nan 0.000 0.493 368 R N -0.605 119.844 120.500 -0.085 0.000 3.954 368 R HA -0.227 4.113 4.340 -0.000 0.000 0.422 368 R C -0.239 175.862 176.300 -0.332 0.000 1.091 368 R CA 1.061 57.068 56.100 -0.156 0.000 1.168 368 R CB -2.025 28.239 30.300 -0.061 0.000 1.752 368 R HN 0.405 nan 8.270 nan 0.000 0.547 369 D N 0.093 120.072 120.400 -0.702 0.000 2.712 369 D HA 0.122 4.762 4.640 -0.000 0.000 0.300 369 D C -0.544 175.393 176.300 -0.604 0.000 1.521 369 D CA -0.437 53.192 54.000 -0.619 0.000 0.790 369 D CB 0.331 40.805 40.800 -0.543 0.000 1.155 369 D HN 0.004 nan 8.370 nan 0.000 0.456 370 L N 2.365 123.332 121.223 -0.426 0.000 2.615 370 L HA 0.133 4.472 4.340 -0.000 0.000 0.284 370 L C 0.190 176.715 176.870 -0.574 0.000 1.237 370 L CA 1.178 55.915 54.840 -0.171 0.000 0.905 370 L CB -0.226 41.830 42.059 -0.005 0.000 1.149 370 L HN 0.272 nan 8.230 nan 0.000 0.499 371 K N 2.387 122.486 120.400 -0.502 0.000 2.736 371 K HA 0.197 4.517 4.320 -0.000 0.000 0.290 371 K C 0.055 176.528 176.600 -0.212 0.000 1.033 371 K CA -0.936 54.887 56.287 -0.774 0.000 0.852 371 K CB 0.113 32.163 32.500 -0.750 0.000 1.494 371 K HN 0.331 nan 8.250 nan 0.000 0.378 372 L N 0.675 121.878 121.223 -0.033 0.000 2.043 372 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 372 L C 1.557 178.442 176.870 0.024 0.000 1.075 372 L CA 2.177 57.042 54.840 0.042 0.000 0.752 372 L CB -0.602 41.521 42.059 0.107 0.000 0.891 372 L HN 0.827 nan 8.230 nan 0.000 0.432 373 D N -1.963 118.455 120.400 0.030 0.000 2.363 373 D HA -0.108 4.532 4.640 -0.000 0.000 0.226 373 D C 1.036 177.348 176.300 0.020 0.000 1.020 373 D CA 0.397 54.422 54.000 0.043 0.000 0.892 373 D CB -0.466 40.377 40.800 0.073 0.000 0.900 373 D HN 0.257 nan 8.370 nan 0.000 0.531 374 N N -0.111 118.586 118.700 -0.005 0.000 2.230 374 N HA 0.086 4.826 4.740 -0.000 0.000 0.202 374 N C -0.688 174.845 175.510 0.039 0.000 1.119 374 N CA -0.019 53.043 53.050 0.019 0.000 0.851 374 N CB 1.321 39.822 38.487 0.023 0.000 0.990 374 N HN 0.030 nan 8.380 nan 0.000 0.497 375 V N 2.282 122.200 119.914 0.006 0.000 2.313 375 V HA 0.368 4.487 4.120 -0.000 0.000 0.278 375 V C 0.246 176.321 176.094 -0.032 0.000 1.017 375 V CA -0.736 61.554 62.300 -0.016 0.000 0.823 375 V CB 1.266 33.063 31.823 -0.044 0.000 1.010 375 V HN 0.016 nan 8.190 nan 0.000 0.443 376 L N 5.135 126.349 121.223 -0.016 0.000 2.421 376 L HA 0.569 4.909 4.340 -0.000 0.000 0.263 376 L C -0.320 176.531 176.870 -0.032 0.000 1.122 376 L CA -0.531 54.297 54.840 -0.020 0.000 0.804 376 L CB 1.006 43.071 42.059 0.011 0.000 1.150 376 L HN 0.388 nan 8.230 nan 0.000 0.457 377 L N 1.220 122.412 121.223 -0.052 0.000 2.307 377 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 377 L C -0.289 176.582 176.870 0.001 0.000 1.023 377 L CA -0.916 53.910 54.840 -0.022 0.000 0.810 377 L CB 1.622 43.650 42.059 -0.053 0.000 1.231 377 L HN 0.640 nan 8.230 nan 0.000 0.423 378 D N 0.446 120.887 120.400 0.069 0.000 2.398 378 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 378 D C 1.148 177.469 176.300 0.036 0.000 1.227 378 D CA -0.199 53.835 54.000 0.056 0.000 0.980 378 D CB 0.724 41.600 40.800 0.126 0.000 1.106 378 D HN 0.495 nan 8.370 nan 0.000 0.493 379 S N -0.760 114.948 115.700 0.015 0.000 2.419 379 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 379 S C 1.246 175.850 174.600 0.006 0.000 1.016 379 S CA 0.668 58.865 58.200 -0.005 0.000 0.974 379 S CB -0.393 62.808 63.200 0.001 0.000 0.786 379 S HN 0.497 nan 8.310 nan 0.000 0.492 380 E N 0.962 121.201 120.200 0.065 0.000 2.318 380 E HA 0.248 4.598 4.350 -0.000 0.000 0.193 380 E C 1.540 178.119 176.600 -0.035 0.000 0.998 380 E CA 0.771 57.202 56.400 0.052 0.000 0.859 380 E CB -0.127 29.680 29.700 0.179 0.000 0.812 380 E HN 0.715 nan 8.360 nan 0.000 0.492 381 G N 0.949 109.754 108.800 0.010 0.000 2.198 381 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.156 381 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.156 381 G C 0.073 174.989 174.900 0.027 0.000 1.012 381 G CA -0.468 44.623 45.100 -0.016 0.000 0.692 381 G HN 0.233 nan 8.290 nan 0.000 0.492 382 H N 0.316 119.540 119.070 0.255 0.000 2.607 382 H HA 0.523 5.079 4.556 -0.000 0.000 0.367 382 H C 1.071 176.503 175.328 0.173 0.000 1.181 382 H CA 0.718 56.944 56.048 0.297 0.000 1.402 382 H CB 1.466 31.448 29.762 0.366 0.000 1.474 382 H HN 0.533 nan 8.280 nan 0.000 0.596 383 I N -0.667 119.997 120.570 0.155 0.000 2.713 383 I HA 0.334 4.504 4.170 -0.000 0.000 0.300 383 I C -0.356 175.843 176.117 0.137 0.000 1.009 383 I CA -0.468 60.867 61.300 0.059 0.000 1.305 383 I CB 0.895 38.870 38.000 -0.042 0.000 1.430 383 I HN 0.184 nan 8.210 nan 0.000 0.546 384 K N 5.873 126.330 120.400 0.094 0.000 2.637 384 K HA 0.431 4.751 4.320 -0.000 0.000 0.248 384 K C -1.231 175.393 176.600 0.041 0.000 0.971 384 K CA -0.483 55.875 56.287 0.119 0.000 0.858 384 K CB 1.867 34.441 32.500 0.123 0.000 1.170 384 K HN 0.679 nan 8.250 nan 0.000 0.443 385 L N 1.886 123.107 121.223 -0.003 0.000 2.499 385 L HA 0.112 4.452 4.340 -0.000 0.000 0.273 385 L C 0.945 177.775 176.870 -0.066 0.000 1.195 385 L CA 0.721 55.498 54.840 -0.105 0.000 0.882 385 L CB 0.415 42.236 42.059 -0.397 0.000 1.133 385 L HN 0.577 nan 8.230 nan 0.000 0.483 386 T N 1.184 115.694 114.554 -0.073 0.000 2.864 386 T HA 0.284 4.634 4.350 -0.000 0.000 0.289 386 T C -1.047 173.467 174.700 -0.309 0.000 1.082 386 T CA -0.364 61.565 62.100 -0.285 0.000 1.009 386 T CB 1.343 70.134 68.868 -0.128 0.000 1.234 386 T HN 0.732 nan 8.240 nan 0.000 0.526 387 D N 0.729 120.804 120.400 -0.543 0.000 4.044 387 D HA -0.162 4.478 4.640 -0.000 0.000 0.242 387 D C -0.416 175.728 176.300 -0.259 0.000 1.076 387 D CA 0.765 54.560 54.000 -0.340 0.000 1.171 387 D CB -1.176 39.546 40.800 -0.130 0.000 0.866 387 D HN 0.681 nan 8.370 nan 0.000 0.413 388 Y N 0.057 120.218 120.300 -0.230 0.000 2.493 388 Y HA 0.278 4.828 4.550 -0.001 0.000 0.275 388 Y C 2.317 178.046 175.900 -0.284 0.000 1.183 388 Y CA -0.177 57.769 58.100 -0.256 0.000 1.258 388 Y CB 0.928 39.108 38.460 -0.466 0.000 1.108 388 Y HN 0.433 nan 8.280 nan 0.000 0.521 389 G N 0.447 109.170 108.800 -0.128 0.000 3.352 389 G HA2 0.089 4.048 3.960 -0.000 0.000 0.236 389 G HA3 0.089 4.048 3.960 -0.000 0.000 0.236 389 G C 0.547 175.414 174.900 -0.055 0.000 1.324 389 G CA 0.353 45.378 45.100 -0.125 0.000 1.404 389 G HN 0.453 nan 8.290 nan 0.000 0.542 390 M N -1.030 118.518 119.600 -0.086 0.000 3.311 390 M HA 0.085 4.565 4.480 -0.000 0.000 0.513 390 M C 0.108 176.370 176.300 -0.065 0.000 1.481 390 M CA -0.518 54.742 55.300 -0.067 0.000 0.844 390 M CB 0.286 32.829 32.600 -0.095 0.000 1.927 390 M HN 0.088 nan 8.290 nan 0.000 0.660 391 C N 2.461 121.728 119.300 -0.055 0.000 2.745 391 C HA 0.266 4.726 4.460 -0.000 0.000 0.387 391 C C 0.780 175.757 174.990 -0.021 0.000 1.312 391 C CA 0.328 59.335 59.018 -0.017 0.000 2.204 391 C CB 0.206 27.934 27.740 -0.020 0.000 2.686 391 C HN 0.205 nan 8.230 nan 0.000 0.705 392 K N 0.957 121.359 120.400 0.004 0.000 2.292 392 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 392 K C 0.259 176.858 176.600 -0.002 0.000 0.940 392 K CA 0.013 56.292 56.287 -0.013 0.000 0.811 392 K CB 0.844 33.325 32.500 -0.032 0.000 1.120 392 K HN 0.739 nan 8.250 nan 0.000 0.428 393 E N 2.077 122.272 120.200 -0.009 0.000 2.562 393 E HA 0.148 4.498 4.350 -0.000 0.000 0.214 393 E C 0.424 177.027 176.600 0.006 0.000 0.979 393 E CA -0.173 56.229 56.400 0.003 0.000 1.002 393 E CB 0.507 30.215 29.700 0.014 0.000 1.048 393 E HN 0.850 nan 8.360 nan 0.000 0.488 399 D N 1.510 121.847 120.400 -0.105 0.000 2.174 399 D HA 0.465 5.105 4.640 -0.000 0.000 0.245 399 D C 1.199 177.391 176.300 -0.179 0.000 1.301 399 D CA 1.384 55.304 54.000 -0.134 0.000 0.959 399 D CB 0.344 41.057 40.800 -0.145 0.000 1.231 399 D HN 0.399 nan 8.370 nan 0.000 0.535 400 T N -4.356 110.084 114.554 -0.190 0.000 2.754 400 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 400 T C -0.300 174.230 174.700 -0.282 0.000 1.205 400 T CA -0.858 61.091 62.100 -0.252 0.000 1.009 400 T CB 1.889 70.639 68.868 -0.197 0.000 1.368 400 T HN 0.340 nan 8.240 nan 0.000 0.509 401 T N -0.984 113.319 114.554 -0.418 0.000 2.681 401 T HA 0.757 5.106 4.350 -0.000 0.000 0.296 401 T C -1.108 173.266 174.700 -0.543 0.000 1.157 401 T CA -0.413 61.431 62.100 -0.426 0.000 1.025 401 T CB 1.719 70.345 68.868 -0.405 0.000 1.441 401 T HN 0.797 nan 8.240 nan 0.000 0.504 405 C N 3.043 121.957 119.300 -0.643 0.000 3.211 405 C HA 0.967 5.426 4.460 -0.000 0.000 0.350 405 C C 0.054 174.814 174.990 -0.383 0.000 1.413 405 C CA 0.562 59.239 59.018 -0.568 0.000 1.203 405 C CB 1.238 28.842 27.740 -0.227 0.000 1.506 405 C HN 2.125 nan 8.230 nan 0.000 0.448 406 G N 0.853 109.506 108.800 -0.245 0.000 2.293 406 G HA2 0.337 4.296 3.960 -0.000 0.000 0.282 406 G HA3 0.337 4.296 3.960 -0.000 0.000 0.282 406 G C -1.060 173.800 174.900 -0.067 0.000 1.299 406 G CA 0.169 45.182 45.100 -0.146 0.000 1.018 406 G HN 1.065 nan 8.290 nan 0.000 0.478 407 T N 2.677 117.239 114.554 0.014 0.000 2.797 407 T HA 0.594 4.943 4.350 -0.000 0.000 0.279 407 T C -1.379 173.456 174.700 0.224 0.000 0.991 407 T CA -0.723 61.444 62.100 0.110 0.000 0.979 407 T CB 2.233 71.165 68.868 0.106 0.000 0.943 407 T HN 0.289 nan 8.240 nan 0.000 0.444 408 P HA -0.233 nan 4.420 nan 0.000 0.218 408 P C 1.428 178.899 177.300 0.284 0.000 1.165 408 P CA 1.298 64.590 63.100 0.320 0.000 0.922 408 P CB 0.136 32.003 31.700 0.279 0.000 0.794 409 N N -2.193 116.657 118.700 0.251 0.000 2.364 409 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 409 N C 0.945 176.482 175.510 0.045 0.000 1.022 409 N CA 1.129 54.247 53.050 0.114 0.000 0.883 409 N CB -0.422 38.001 38.487 -0.107 0.000 0.965 409 N HN 0.200 nan 8.380 nan 0.000 0.438 410 Y N -0.192 120.223 120.300 0.191 0.000 2.481 410 Y HA 0.371 4.921 4.550 -0.000 0.000 0.247 410 Y C 0.177 176.223 175.900 0.243 0.000 1.151 410 Y CA -0.843 57.376 58.100 0.198 0.000 1.238 410 Y CB 0.215 38.732 38.460 0.096 0.000 1.179 410 Y HN -0.040 nan 8.280 nan 0.000 0.524 411 I N 1.482 122.187 120.570 0.225 0.000 2.683 411 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 411 I C 0.847 176.929 176.117 -0.057 0.000 1.175 411 I CA -0.245 61.052 61.300 -0.005 0.000 1.429 411 I CB 0.019 37.861 38.000 -0.262 0.000 1.371 411 I HN 0.089 nan 8.210 nan 0.000 0.569 412 A N 8.622 131.269 122.820 -0.288 0.000 2.322 412 A HA 0.471 4.791 4.320 -0.000 0.000 0.269 412 A C -1.482 175.642 177.584 -0.765 0.000 1.094 412 A CA -1.273 50.228 52.037 -0.894 0.000 0.807 412 A CB 0.206 18.786 19.000 -0.701 0.000 1.047 412 A HN 0.532 nan 8.150 nan 0.000 0.487 413 P HA -0.190 nan 4.420 nan 0.000 0.214 413 P C 0.780 177.843 177.300 -0.396 0.000 1.163 413 P CA 1.809 64.562 63.100 -0.578 0.000 0.889 413 P CB 0.022 31.384 31.700 -0.564 0.000 0.790 414 E N -0.485 119.492 120.200 -0.370 0.000 2.233 414 E HA -0.189 4.160 4.350 -0.000 0.000 0.199 414 E C 1.836 178.330 176.600 -0.177 0.000 1.004 414 E CA 1.104 57.376 56.400 -0.213 0.000 0.819 414 E CB -1.098 28.512 29.700 -0.148 0.000 0.738 414 E HN 0.343 nan 8.360 nan 0.000 0.478 415 I N 0.057 120.451 120.570 -0.293 0.000 2.876 415 I HA -0.123 4.046 4.170 -0.000 0.000 0.264 415 I C 1.764 177.829 176.117 -0.087 0.000 1.204 415 I CA 0.573 61.752 61.300 -0.202 0.000 1.485 415 I CB -0.056 37.730 38.000 -0.357 0.000 1.103 415 I HN 0.077 nan 8.210 nan 0.000 0.446 416 L N 0.013 121.113 121.223 -0.204 0.000 2.270 416 L HA 0.020 4.359 4.340 -0.000 0.000 0.210 416 L C 2.336 179.130 176.870 -0.126 0.000 1.104 416 L CA 0.697 55.422 54.840 -0.192 0.000 0.804 416 L CB -0.474 41.400 42.059 -0.309 0.000 0.937 416 L HN 0.061 nan 8.230 nan 0.000 0.450 417 R N 0.425 120.850 120.500 -0.124 0.000 2.316 417 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 417 R C 1.488 177.750 176.300 -0.065 0.000 1.029 417 R CA 0.762 56.808 56.100 -0.090 0.000 1.018 417 R CB -0.085 30.161 30.300 -0.090 0.000 0.888 417 R HN 0.506 nan 8.270 nan 0.000 0.471 418 G N 0.576 109.342 108.800 -0.056 0.000 2.238 418 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 418 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 418 G C 0.098 175.005 174.900 0.011 0.000 0.996 418 G CA 0.136 45.209 45.100 -0.046 0.000 0.632 418 G HN 0.481 nan 8.290 nan 0.000 0.503 419 E N 1.071 121.287 120.200 0.027 0.000 3.196 419 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 419 E C -0.178 176.500 176.600 0.131 0.000 1.430 419 E CA -0.138 56.291 56.400 0.048 0.000 1.176 419 E CB 0.500 30.213 29.700 0.022 0.000 1.228 419 E HN 0.447 nan 8.360 nan 0.000 0.730 420 D N -0.789 119.659 120.400 0.080 0.000 2.419 420 D HA 0.353 4.992 4.640 -0.000 0.000 0.234 420 D C -0.935 175.386 176.300 0.035 0.000 1.014 420 D CA -0.677 53.316 54.000 -0.012 0.000 0.919 420 D CB 1.224 41.945 40.800 -0.132 0.000 1.366 420 D HN 0.590 nan 8.370 nan 0.000 0.490 421 Y N -2.377 117.872 120.300 -0.085 0.000 2.705 421 Y HA 0.696 5.246 4.550 -0.000 0.000 0.332 421 Y C -0.138 175.663 175.900 -0.164 0.000 1.221 421 Y CA -1.190 56.849 58.100 -0.102 0.000 1.059 421 Y CB 1.016 39.426 38.460 -0.082 0.000 1.298 421 Y HN 0.576 nan 8.280 nan 0.000 0.459 422 G N -0.066 108.742 108.800 0.014 0.000 3.135 422 G HA2 0.347 4.306 3.960 -0.000 0.000 0.159 422 G HA3 0.347 4.306 3.960 -0.000 0.000 0.159 422 G C -0.643 174.142 174.900 -0.190 0.000 1.244 422 G CA -0.937 43.999 45.100 -0.273 0.000 0.965 422 G HN 0.530 nan 8.290 nan 0.000 0.599 423 F N 1.757 121.639 119.950 -0.112 0.000 2.664 423 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 423 F C 2.953 178.714 175.800 -0.064 0.000 1.164 423 F CA 0.846 58.623 58.000 -0.372 0.000 1.472 423 F CB -0.623 37.838 39.000 -0.899 0.000 1.108 423 F HN 0.263 nan 8.300 nan 0.000 0.596 424 S N 0.340 116.192 115.700 0.254 0.000 2.370 424 S HA -0.211 4.258 4.470 -0.000 0.000 0.226 424 S C 2.116 176.919 174.600 0.337 0.000 1.033 424 S CA 1.407 59.833 58.200 0.375 0.000 1.011 424 S CB -1.397 61.949 63.200 0.243 0.000 0.852 424 S HN 0.376 nan 8.310 nan 0.000 0.457 425 V N -0.227 119.794 119.914 0.178 0.000 3.217 425 V HA 0.025 4.145 4.120 -0.000 0.000 0.264 425 V C 1.519 177.720 176.094 0.179 0.000 1.135 425 V CA 1.640 64.018 62.300 0.130 0.000 1.142 425 V CB -0.788 30.959 31.823 -0.126 0.000 0.754 425 V HN 0.144 nan 8.190 nan 0.000 0.484 426 D N 0.372 120.832 120.400 0.101 0.000 2.137 426 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 426 D C 1.761 178.060 176.300 -0.002 0.000 0.970 426 D CA 1.684 55.681 54.000 -0.004 0.000 0.837 426 D CB -0.308 40.436 40.800 -0.093 0.000 0.981 426 D HN 0.710 nan 8.370 nan 0.000 0.475 427 W N 0.728 122.224 121.300 0.326 0.000 2.388 427 W HA -0.085 4.575 4.660 -0.001 0.000 0.294 427 W C 2.404 179.060 176.519 0.229 0.000 1.212 427 W CA -0.097 57.408 57.345 0.265 0.000 1.271 427 W CB -0.401 29.342 29.460 0.472 0.000 1.126 427 W HN 0.072 nan 8.180 nan 0.000 0.535 428 W N 1.491 122.993 121.300 0.338 0.000 2.329 428 W HA -0.311 4.349 4.660 -0.000 0.000 0.324 428 W C 2.212 178.833 176.519 0.171 0.000 1.222 428 W CA 2.384 59.872 57.345 0.238 0.000 1.270 428 W CB -0.874 28.677 29.460 0.153 0.000 1.167 428 W HN -0.095 nan 8.180 nan 0.000 0.467 429 A N 0.932 123.894 122.820 0.236 0.000 1.948 429 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 429 A C 1.943 179.552 177.584 0.041 0.000 1.177 429 A CA 1.985 54.107 52.037 0.141 0.000 0.636 429 A CB -1.219 17.898 19.000 0.196 0.000 0.815 429 A HN 0.416 nan 8.150 nan 0.000 0.449 430 L N 0.123 121.331 121.223 -0.025 0.000 2.012 430 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 430 L C 2.462 179.189 176.870 -0.239 0.000 1.073 430 L CA 2.367 57.121 54.840 -0.143 0.000 0.748 430 L CB -1.258 40.648 42.059 -0.254 0.000 0.891 430 L HN 0.328 nan 8.230 nan 0.000 0.431 431 G N -1.049 107.562 108.800 -0.315 0.000 2.491 431 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 431 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 431 G C 1.555 176.343 174.900 -0.187 0.000 1.180 431 G CA 1.382 46.383 45.100 -0.164 0.000 0.774 431 G HN 0.355 nan 8.290 nan 0.000 0.562 432 V N 0.636 120.348 119.914 -0.337 0.000 2.343 432 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 432 V C 2.696 178.744 176.094 -0.078 0.000 1.051 432 V CA 1.696 63.799 62.300 -0.328 0.000 1.036 432 V CB -0.438 31.143 31.823 -0.403 0.000 0.654 432 V HN 0.353 nan 8.190 nan 0.000 0.451 433 L N -0.869 120.397 121.223 0.071 0.000 2.093 433 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 433 L C 2.303 179.242 176.870 0.115 0.000 1.085 433 L CA 1.768 56.721 54.840 0.190 0.000 0.755 433 L CB -0.295 41.885 42.059 0.202 0.000 0.904 433 L HN 0.214 nan 8.230 nan 0.000 0.435 434 M N -1.839 117.803 119.600 0.069 0.000 2.213 434 M HA -0.220 4.260 4.480 -0.000 0.000 0.263 434 M C 2.117 178.449 176.300 0.053 0.000 1.062 434 M CA 1.822 57.163 55.300 0.068 0.000 1.105 434 M CB -0.379 32.243 32.600 0.036 0.000 1.385 434 M HN 0.332 nan 8.290 nan 0.000 0.417 435 F N 1.243 121.125 119.950 -0.114 0.000 2.146 435 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 435 F C 2.149 177.880 175.800 -0.117 0.000 1.096 435 F CA 1.620 59.532 58.000 -0.147 0.000 1.275 435 F CB 0.017 38.866 39.000 -0.252 0.000 1.008 435 F HN 0.101 nan 8.300 nan 0.000 0.480 436 E N -0.122 120.189 120.200 0.185 0.000 2.153 436 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 436 E C 2.206 178.831 176.600 0.042 0.000 0.988 436 E CA 1.471 57.937 56.400 0.109 0.000 0.811 436 E CB -0.190 29.564 29.700 0.090 0.000 0.746 436 E HN 0.520 nan 8.360 nan 0.000 0.466 437 M N -0.365 119.265 119.600 0.050 0.000 2.156 437 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 437 M C 2.227 178.528 176.300 0.001 0.000 1.067 437 M CA 1.340 56.675 55.300 0.058 0.000 1.131 437 M CB -0.013 32.667 32.600 0.135 0.000 1.368 437 M HN 0.139 nan 8.290 nan 0.000 0.416 438 M N -1.132 118.433 119.600 -0.058 0.000 2.486 438 M HA 0.072 4.551 4.480 -0.000 0.000 0.264 438 M C 2.018 178.202 176.300 -0.193 0.000 1.125 438 M CA 0.678 55.916 55.300 -0.105 0.000 1.144 438 M CB 0.015 32.551 32.600 -0.107 0.000 1.353 438 M HN 0.265 nan 8.290 nan 0.000 0.466 439 A N -0.410 122.235 122.820 -0.292 0.000 2.063 439 A HA 0.411 4.731 4.320 -0.000 0.000 0.211 439 A C 1.671 179.165 177.584 -0.150 0.000 1.177 439 A CA 0.851 52.697 52.037 -0.320 0.000 0.759 439 A CB -0.413 18.192 19.000 -0.659 0.000 0.857 439 A HN 0.539 nan 8.150 nan 0.000 0.468 440 G N -0.012 108.734 108.800 -0.090 0.000 2.179 440 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 440 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 440 G C 0.136 175.032 174.900 -0.007 0.000 1.010 440 G CA 0.761 45.835 45.100 -0.043 0.000 0.736 440 G HN 1.264 nan 8.290 nan 0.000 0.513 441 R N -2.041 118.481 120.500 0.037 0.000 2.710 441 R HA 0.734 5.074 4.340 -0.000 0.000 0.270 441 R C -0.292 176.090 176.300 0.137 0.000 1.021 441 R CA -0.213 55.931 56.100 0.074 0.000 0.889 441 R CB 0.564 30.909 30.300 0.075 0.000 1.243 441 R HN 0.564 nan 8.270 nan 0.000 0.464 442 S N 1.046 116.760 115.700 0.023 0.000 2.562 442 S HA 0.173 4.643 4.470 -0.000 0.000 0.281 442 S C -1.425 172.955 174.600 -0.368 0.000 1.333 442 S CA -1.378 56.728 58.200 -0.157 0.000 1.052 442 S CB 0.647 63.754 63.200 -0.156 0.000 0.884 442 S HN 0.593 nan 8.310 nan 0.000 0.506 443 P HA 0.041 nan 4.420 nan 0.000 0.239 443 P C 0.038 176.664 177.300 -1.123 0.000 1.184 443 P CA 0.971 62.908 63.100 -1.938 0.000 0.760 443 P CB -0.240 29.845 31.700 -2.692 0.000 0.884 444 F N -0.676 119.107 119.950 -0.279 0.000 2.781 444 F HA 0.128 4.654 4.527 -0.000 0.000 0.322 444 F C 1.242 177.022 175.800 -0.034 0.000 1.108 444 F CA -1.069 56.860 58.000 -0.119 0.000 1.179 444 F CB -0.004 38.950 39.000 -0.077 0.000 1.072 444 F HN -0.144 nan 8.300 nan 0.000 0.545 458 E N 1.416 121.580 120.200 -0.060 0.000 2.371 458 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 458 E C 0.717 177.087 176.600 -0.382 0.000 1.012 458 E CA 1.216 57.529 56.400 -0.146 0.000 0.860 458 E CB 0.046 29.658 29.700 -0.148 0.000 0.811 458 E HN 0.582 nan 8.360 nan 0.000 0.502 459 D N 0.013 120.245 120.400 -0.280 0.000 2.117 459 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 459 D C 1.239 177.480 176.300 -0.098 0.000 0.982 459 D CA 1.175 55.003 54.000 -0.287 0.000 0.828 459 D CB -0.315 40.405 40.800 -0.133 0.000 0.967 459 D HN 0.246 nan 8.370 nan 0.000 0.464 460 Y N 0.646 120.890 120.300 -0.094 0.000 2.274 460 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 460 Y C 2.021 177.927 175.900 0.009 0.000 1.145 460 Y CA 0.666 58.750 58.100 -0.028 0.000 1.203 460 Y CB -0.041 38.409 38.460 -0.017 0.000 0.984 460 Y HN -0.016 nan 8.280 nan 0.000 0.533 461 L N -0.846 120.432 121.223 0.093 0.000 2.046 461 L HA -0.221 4.118 4.340 -0.000 0.000 0.208 461 L C 1.837 178.768 176.870 0.102 0.000 1.077 461 L CA 1.814 56.713 54.840 0.098 0.000 0.747 461 L CB -1.123 41.046 42.059 0.183 0.000 0.896 461 L HN 0.102 nan 8.230 nan 0.000 0.432 462 F N 0.289 120.142 119.950 -0.162 0.000 2.102 462 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 462 F C 2.690 178.352 175.800 -0.231 0.000 1.105 462 F CA 1.422 59.314 58.000 -0.179 0.000 1.239 462 F CB -1.388 37.554 39.000 -0.097 0.000 0.991 462 F HN 0.234 nan 8.300 nan 0.000 0.474 463 Q N -0.179 119.591 119.800 -0.050 0.000 2.152 463 Q HA -0.170 4.169 4.340 -0.000 0.000 0.206 463 Q C 2.371 178.214 176.000 -0.260 0.000 0.985 463 Q CA 1.755 57.437 55.803 -0.202 0.000 0.863 463 Q CB -0.486 28.039 28.738 -0.355 0.000 0.904 463 Q HN 0.250 nan 8.270 nan 0.000 0.422 464 V N 1.257 120.987 119.914 -0.307 0.000 2.307 464 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 464 V C 2.144 178.095 176.094 -0.239 0.000 1.045 464 V CA 1.732 63.889 62.300 -0.239 0.000 1.024 464 V CB -0.573 31.159 31.823 -0.153 0.000 0.651 464 V HN 0.388 nan 8.190 nan 0.000 0.449 465 I N -0.444 119.883 120.570 -0.405 0.000 2.264 465 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 465 I C 2.334 178.335 176.117 -0.194 0.000 1.111 465 I CA 1.667 62.697 61.300 -0.450 0.000 1.382 465 I CB -0.634 37.033 38.000 -0.555 0.000 1.060 465 I HN 0.256 nan 8.210 nan 0.000 0.418 466 L N 0.354 121.464 121.223 -0.187 0.000 2.044 466 L HA -0.111 4.228 4.340 -0.000 0.000 0.205 466 L C 2.330 179.148 176.870 -0.086 0.000 1.075 466 L CA 1.525 56.280 54.840 -0.141 0.000 0.747 466 L CB -0.336 41.645 42.059 -0.130 0.000 0.903 466 L HN 0.215 nan 8.230 nan 0.000 0.435 467 E N -1.011 119.138 120.200 -0.085 0.000 2.330 467 E HA 0.037 4.387 4.350 -0.000 0.000 0.200 467 E C 0.594 177.181 176.600 -0.022 0.000 0.922 467 E CA -0.154 56.213 56.400 -0.055 0.000 0.935 467 E CB 0.567 30.223 29.700 -0.074 0.000 0.917 467 E HN 0.143 nan 8.360 nan 0.000 0.491 468 K N 1.925 122.315 120.400 -0.018 0.000 2.270 468 K HA 0.097 4.416 4.320 -0.000 0.000 0.276 468 K C -0.277 176.365 176.600 0.070 0.000 1.023 468 K CA -0.129 56.175 56.287 0.029 0.000 0.955 468 K CB 0.796 33.322 32.500 0.042 0.000 0.975 468 K HN -0.092 nan 8.250 nan 0.000 0.471 469 Q N 2.652 122.495 119.800 0.072 0.000 2.352 469 Q HA 0.127 4.467 4.340 -0.000 0.000 0.260 469 Q C -0.410 175.652 176.000 0.105 0.000 0.976 469 Q CA -0.098 55.758 55.803 0.087 0.000 0.881 469 Q CB 0.895 29.675 28.738 0.070 0.000 1.235 469 Q HN 0.532 nan 8.270 nan 0.000 0.419 470 I N 3.233 123.872 120.570 0.116 0.000 2.396 470 I HA 0.083 4.252 4.170 -0.000 0.000 0.289 470 I C -0.059 176.120 176.117 0.104 0.000 1.056 470 I CA -0.158 61.197 61.300 0.092 0.000 1.365 470 I CB 0.557 38.600 38.000 0.072 0.000 1.407 470 I HN 0.303 nan 8.210 nan 0.000 0.509 471 R N 6.549 127.117 120.500 0.113 0.000 2.210 471 R HA 0.320 4.660 4.340 -0.000 0.000 0.338 471 R C -0.631 175.789 176.300 0.201 0.000 1.062 471 R CA -0.489 55.688 56.100 0.130 0.000 0.902 471 R CB 0.001 30.366 30.300 0.109 0.000 1.050 471 R HN 0.379 nan 8.270 nan 0.000 0.461 472 I N 5.934 126.591 120.570 0.145 0.000 2.517 472 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 472 I C -1.648 174.477 176.117 0.013 0.000 1.106 472 I CA -2.932 58.420 61.300 0.088 0.000 1.402 472 I CB 0.107 38.130 38.000 0.039 0.000 1.399 472 I HN 0.355 nan 8.210 nan 0.000 0.535 473 P HA 0.076 nan 4.420 nan 0.000 0.262 473 P C 1.080 178.346 177.300 -0.057 0.000 1.182 473 P CA -0.105 62.951 63.100 -0.073 0.000 0.761 473 P CB 0.469 32.071 31.700 -0.163 0.000 0.795 474 R N 3.090 123.572 120.500 -0.029 0.000 2.224 474 R HA -0.305 4.035 4.340 -0.000 0.000 0.251 474 R C 1.850 178.129 176.300 -0.036 0.000 1.123 474 R CA 2.838 58.923 56.100 -0.024 0.000 0.944 474 R CB -0.884 29.406 30.300 -0.017 0.000 0.910 474 R HN 0.616 nan 8.270 nan 0.000 0.440 475 S N 0.197 115.867 115.700 -0.049 0.000 2.469 475 S HA -0.041 4.429 4.470 -0.000 0.000 0.238 475 S C 1.084 175.649 174.600 -0.059 0.000 0.998 475 S CA 0.485 58.653 58.200 -0.053 0.000 0.957 475 S CB -0.348 62.815 63.200 -0.062 0.000 0.764 475 S HN 0.244 nan 8.310 nan 0.000 0.514 476 L N 3.057 124.237 121.223 -0.073 0.000 2.426 476 L HA 0.250 4.590 4.340 -0.000 0.000 0.271 476 L C 1.068 177.919 176.870 -0.032 0.000 1.169 476 L CA -0.509 54.290 54.840 -0.068 0.000 0.836 476 L CB 0.637 42.632 42.059 -0.107 0.000 1.112 476 L HN 0.367 nan 8.230 nan 0.000 0.465 477 S N 1.668 117.363 115.700 -0.009 0.000 2.589 477 S HA 0.043 4.512 4.470 -0.000 0.000 0.265 477 S C 0.901 175.511 174.600 0.017 0.000 1.342 477 S CA -0.589 57.618 58.200 0.012 0.000 1.005 477 S CB 1.493 64.713 63.200 0.034 0.000 0.909 477 S HN 0.446 nan 8.310 nan 0.000 0.555 478 V N 1.713 121.641 119.914 0.022 0.000 2.548 478 V HA -0.066 4.053 4.120 -0.000 0.000 0.249 478 V C 2.597 178.719 176.094 0.047 0.000 1.055 478 V CA 1.949 64.264 62.300 0.024 0.000 1.065 478 V CB -0.846 30.988 31.823 0.018 0.000 0.681 478 V HN 1.000 nan 8.190 nan 0.000 0.462 479 K N -0.449 120.000 120.400 0.082 0.000 2.147 479 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 479 K C 2.162 178.860 176.600 0.163 0.000 1.049 479 K CA 1.316 57.700 56.287 0.162 0.000 0.936 479 K CB -0.290 32.331 32.500 0.202 0.000 0.722 479 K HN 0.566 nan 8.250 nan 0.000 0.446 480 A N 0.951 123.834 122.820 0.105 0.000 1.873 480 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 480 A C 2.258 179.750 177.584 -0.153 0.000 1.186 480 A CA 1.816 53.794 52.037 -0.099 0.000 0.616 480 A CB -0.611 18.383 19.000 -0.010 0.000 0.823 480 A HN 0.361 nan 8.150 nan 0.000 0.442 481 A N -1.072 121.712 122.820 -0.060 0.000 2.014 481 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 481 A C 2.388 179.960 177.584 -0.021 0.000 1.163 481 A CA 1.862 53.875 52.037 -0.040 0.000 0.652 481 A CB -0.708 18.285 19.000 -0.011 0.000 0.808 481 A HN 0.519 nan 8.150 nan 0.000 0.449 482 S N -0.824 114.878 115.700 0.003 0.000 2.345 482 S HA -0.126 4.343 4.470 -0.000 0.000 0.220 482 S C 1.969 176.573 174.600 0.007 0.000 1.031 482 S CA 1.652 59.885 58.200 0.056 0.000 0.996 482 S CB -0.490 62.782 63.200 0.120 0.000 0.882 482 S HN 0.434 nan 8.310 nan 0.000 0.445 483 V N 1.883 121.713 119.914 -0.140 0.000 2.358 483 V HA -0.028 4.091 4.120 -0.000 0.000 0.246 483 V C 2.278 178.190 176.094 -0.304 0.000 1.047 483 V CA 1.716 63.705 62.300 -0.519 0.000 1.035 483 V CB -0.512 30.747 31.823 -0.940 0.000 0.658 483 V HN 0.575 nan 8.190 nan 0.000 0.452 484 L N -0.353 120.742 121.223 -0.213 0.000 2.043 484 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 484 L C 2.773 179.653 176.870 0.016 0.000 1.075 484 L CA 1.747 56.557 54.840 -0.050 0.000 0.752 484 L CB -0.599 41.431 42.059 -0.048 0.000 0.891 484 L HN 0.288 nan 8.230 nan 0.000 0.432 485 K N -0.201 120.197 120.400 -0.004 0.000 2.031 485 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 485 K C 2.252 178.879 176.600 0.044 0.000 1.049 485 K CA 1.273 57.585 56.287 0.042 0.000 0.939 485 K CB -0.469 32.058 32.500 0.044 0.000 0.717 485 K HN 0.229 nan 8.250 nan 0.000 0.438 486 S N 1.056 116.735 115.700 -0.035 0.000 2.377 486 S HA -0.148 4.321 4.470 -0.000 0.000 0.224 486 S C 2.031 176.610 174.600 -0.036 0.000 1.042 486 S CA 1.645 59.789 58.200 -0.094 0.000 1.086 486 S CB -0.749 62.291 63.200 -0.267 0.000 0.995 486 S HN 0.265 nan 8.310 nan 0.000 0.428 487 F N 1.011 120.988 119.950 0.046 0.000 2.269 487 F HA 0.046 4.573 4.527 -0.001 0.000 0.301 487 F C 1.309 177.214 175.800 0.175 0.000 1.082 487 F CA 0.587 58.659 58.000 0.119 0.000 1.360 487 F CB -0.157 38.886 39.000 0.072 0.000 1.041 487 F HN 0.087 nan 8.300 nan 0.000 0.512 488 L N 0.455 121.840 121.223 0.271 0.000 3.073 488 L HA 0.163 4.502 4.340 -0.000 0.000 0.242 488 L C -0.098 177.029 176.870 0.428 0.000 1.317 488 L CA -0.474 54.511 54.840 0.241 0.000 1.081 488 L CB -0.464 41.577 42.059 -0.031 0.000 1.456 488 L HN -0.029 nan 8.230 nan 0.000 0.525 489 N N 0.804 119.748 118.700 0.407 0.000 2.434 489 N HA 0.112 4.852 4.740 -0.000 0.000 0.272 489 N C 0.684 176.370 175.510 0.294 0.000 1.040 489 N CA -0.123 53.102 53.050 0.292 0.000 0.956 489 N CB 1.149 39.744 38.487 0.179 0.000 1.108 489 N HN 0.073 nan 8.380 nan 0.000 0.481 490 K N 0.984 121.488 120.400 0.174 0.000 2.442 490 K HA -0.068 4.251 4.320 -0.000 0.000 0.198 490 K C -0.271 176.294 176.600 -0.058 0.000 1.042 490 K CA 0.510 56.773 56.287 -0.039 0.000 0.958 490 K CB 0.108 32.569 32.500 -0.066 0.000 0.766 490 K HN 0.516 nan 8.250 nan 0.000 0.474 491 D N 0.801 121.214 120.400 0.021 0.000 2.380 491 D HA 0.093 4.732 4.640 -0.000 0.000 0.230 491 D C -1.965 174.364 176.300 0.047 0.000 1.154 491 D CA -2.703 51.306 54.000 0.015 0.000 0.859 491 D CB 1.479 42.293 40.800 0.024 0.000 1.045 491 D HN -0.214 nan 8.370 nan 0.000 0.495 492 P HA -0.205 nan 4.420 nan 0.000 0.216 492 P C 0.896 178.241 177.300 0.074 0.000 1.157 492 P CA 1.694 64.838 63.100 0.073 0.000 0.880 492 P CB 0.250 31.975 31.700 0.042 0.000 0.791 493 K N -0.763 119.658 120.400 0.034 0.000 2.209 493 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 493 K C 2.020 178.636 176.600 0.026 0.000 1.048 493 K CA 1.055 57.346 56.287 0.007 0.000 0.940 493 K CB -0.168 32.324 32.500 -0.013 0.000 0.729 493 K HN 0.260 nan 8.250 nan 0.000 0.451 494 E N 0.515 120.748 120.200 0.053 0.000 2.460 494 E HA -0.003 4.347 4.350 -0.000 0.000 0.200 494 E C 0.165 176.816 176.600 0.085 0.000 1.011 494 E CA -0.248 56.193 56.400 0.067 0.000 0.912 494 E CB 0.548 30.284 29.700 0.060 0.000 0.953 494 E HN 0.091 nan 8.360 nan 0.000 0.494 495 R N 1.523 122.090 120.500 0.111 0.000 2.491 495 R HA 0.065 4.405 4.340 -0.000 0.000 0.283 495 R C -0.121 176.239 176.300 0.099 0.000 1.072 495 R CA -0.433 55.756 56.100 0.149 0.000 1.048 495 R CB 0.449 30.898 30.300 0.249 0.000 0.983 495 R HN -0.006 nan 8.270 nan 0.000 0.450 496 L N 4.015 125.237 121.223 -0.002 0.000 2.529 496 L HA 0.067 4.406 4.340 -0.000 0.000 0.287 496 L C 1.338 178.110 176.870 -0.164 0.000 1.241 496 L CA 2.320 57.055 54.840 -0.176 0.000 0.857 496 L CB 0.624 42.348 42.059 -0.559 0.000 1.113 496 L HN 0.992 nan 8.230 nan 0.000 0.504 497 G N 1.951 110.586 108.800 -0.275 0.000 2.328 497 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 497 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 497 G C 0.870 175.689 174.900 -0.135 0.000 1.014 497 G CA 0.462 45.266 45.100 -0.493 0.000 0.620 497 G HN 0.804 nan 8.290 nan 0.000 0.530 498 C N 1.866 121.207 119.300 0.068 0.000 2.625 498 C HA 0.349 4.809 4.460 -0.000 0.000 0.285 498 C C 0.979 176.067 174.990 0.164 0.000 1.279 498 C CA -0.738 58.414 59.018 0.224 0.000 1.698 498 C CB -1.363 26.526 27.740 0.249 0.000 1.821 498 C HN 0.533 nan 8.230 nan 0.000 0.600 499 H N 2.126 121.244 119.070 0.080 0.000 2.878 499 H HA 0.116 4.672 4.556 -0.000 0.000 0.290 499 H C -1.634 173.749 175.328 0.092 0.000 1.065 499 H CA -1.256 54.833 56.048 0.069 0.000 1.477 499 H CB 1.213 30.994 29.762 0.032 0.000 1.484 499 H HN 0.095 nan 8.280 nan 0.000 0.504 500 P HA -0.171 nan 4.420 nan 0.000 0.219 500 P C 0.645 178.062 177.300 0.195 0.000 1.144 500 P CA 1.407 64.596 63.100 0.148 0.000 0.806 500 P CB 0.554 32.293 31.700 0.064 0.000 0.771 501 Q N -2.327 117.634 119.800 0.268 0.000 2.525 501 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 501 Q C 1.705 177.780 176.000 0.124 0.000 0.947 501 Q CA 1.447 57.352 55.803 0.170 0.000 0.881 501 Q CB -0.791 28.029 28.738 0.135 0.000 1.049 501 Q HN 0.174 nan 8.270 nan 0.000 0.600 502 T N -1.946 112.660 114.554 0.087 0.000 3.235 502 T HA 0.220 4.569 4.350 -0.000 0.000 0.251 502 T C 1.584 176.299 174.700 0.024 0.000 1.060 502 T CA 0.302 62.403 62.100 0.002 0.000 0.949 502 T CB 0.096 68.896 68.868 -0.113 0.000 1.020 502 T HN 0.308 nan 8.240 nan 0.000 0.564 503 G N 1.364 110.231 108.800 0.112 0.000 2.476 503 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 503 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 503 G C 1.012 175.897 174.900 -0.025 0.000 1.164 503 G CA 0.659 45.807 45.100 0.080 0.000 0.768 503 G HN 0.527 nan 8.290 nan 0.000 0.560 504 F N 2.037 121.921 119.950 -0.109 0.000 2.335 504 F HA 0.366 4.893 4.527 -0.001 0.000 0.296 504 F C 2.665 178.300 175.800 -0.275 0.000 1.091 504 F CA 0.761 58.638 58.000 -0.204 0.000 1.399 504 F CB -0.098 38.839 39.000 -0.104 0.000 1.067 504 F HN 0.206 nan 8.300 nan 0.000 0.520 505 A N -0.362 122.314 122.820 -0.240 0.000 2.066 505 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 505 A C 1.872 179.290 177.584 -0.276 0.000 1.157 505 A CA 1.632 53.484 52.037 -0.307 0.000 0.670 505 A CB -0.802 18.111 19.000 -0.144 0.000 0.804 505 A HN 0.356 nan 8.150 nan 0.000 0.453 506 D N 0.389 120.659 120.400 -0.217 0.000 2.087 506 D HA -0.151 4.488 4.640 -0.000 0.000 0.192 506 D C 1.810 178.000 176.300 -0.183 0.000 0.993 506 D CA 1.380 55.284 54.000 -0.160 0.000 0.828 506 D CB -0.327 40.398 40.800 -0.125 0.000 0.968 506 D HN 0.494 nan 8.370 nan 0.000 0.448 507 I N 0.605 120.972 120.570 -0.339 0.000 2.091 507 I HA -0.347 3.823 4.170 -0.000 0.000 0.239 507 I C 2.502 178.449 176.117 -0.284 0.000 1.061 507 I CA 1.405 62.498 61.300 -0.344 0.000 1.317 507 I CB -0.364 37.289 38.000 -0.579 0.000 1.031 507 I HN 0.044 nan 8.210 nan 0.000 0.401 508 Q N 0.206 119.580 119.800 -0.710 0.000 2.135 508 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 508 Q C 2.049 178.048 176.000 -0.001 0.000 0.981 508 Q CA 1.526 56.926 55.803 -0.672 0.000 0.856 508 Q CB -0.348 27.622 28.738 -1.280 0.000 0.902 508 Q HN 0.669 nan 8.270 nan 0.000 0.425 509 G N -0.733 108.046 108.800 -0.035 0.000 3.088 509 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.212 509 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.212 509 G C 0.013 175.003 174.900 0.150 0.000 1.173 509 G CA -0.315 44.823 45.100 0.065 0.000 0.779 509 G HN 0.253 nan 8.290 nan 0.000 0.540 510 H N 1.816 120.990 119.070 0.173 0.000 2.767 510 H HA 0.121 4.677 4.556 -0.000 0.000 0.316 510 H C -1.201 174.255 175.328 0.212 0.000 1.059 510 H CA -1.556 54.604 56.048 0.187 0.000 1.461 510 H CB 2.166 32.068 29.762 0.233 0.000 1.475 510 H HN -0.001 nan 8.280 nan 0.000 0.531 511 P HA -0.233 nan 4.420 nan 0.000 0.218 511 P C 1.586 178.964 177.300 0.131 0.000 1.146 511 P CA 0.913 64.005 63.100 -0.013 0.000 0.820 511 P CB -0.175 31.443 31.700 -0.138 0.000 0.778 512 F N 0.272 120.328 119.950 0.177 0.000 2.147 512 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 512 F C 1.607 177.308 175.800 -0.165 0.000 1.084 512 F CA 1.611 59.580 58.000 -0.052 0.000 1.268 512 F CB -0.742 38.083 39.000 -0.292 0.000 1.009 512 F HN -0.237 nan 8.300 nan 0.000 0.486 513 F N -0.048 120.045 119.950 0.239 0.000 2.664 513 F HA 0.244 4.771 4.527 -0.000 0.000 0.303 513 F C 2.082 177.926 175.800 0.073 0.000 1.092 513 F CA 0.051 58.126 58.000 0.126 0.000 1.305 513 F CB -0.760 38.492 39.000 0.420 0.000 1.054 513 F HN -0.134 nan 8.300 nan 0.000 0.565 514 R N 1.109 121.713 120.500 0.172 0.000 2.119 514 R HA -0.255 4.085 4.340 -0.000 0.000 0.246 514 R C 1.557 177.885 176.300 0.046 0.000 1.146 514 R CA 2.403 58.566 56.100 0.104 0.000 0.962 514 R CB -0.690 29.635 30.300 0.041 0.000 0.863 514 R HN 0.334 nan 8.270 nan 0.000 0.442 515 N N -0.518 118.168 118.700 -0.024 0.000 2.364 515 N HA -0.074 4.665 4.740 -0.000 0.000 0.183 515 N C -0.454 175.011 175.510 -0.075 0.000 1.022 515 N CA 0.671 53.687 53.050 -0.058 0.000 0.883 515 N CB 0.204 38.629 38.487 -0.103 0.000 0.965 515 N HN 0.016 nan 8.380 nan 0.000 0.438 516 V N 1.529 121.372 119.914 -0.118 0.000 2.406 516 V HA 0.047 4.167 4.120 -0.000 0.000 0.272 516 V C 0.004 175.907 176.094 -0.318 0.000 1.043 516 V CA -0.568 61.537 62.300 -0.325 0.000 0.915 516 V CB 1.380 32.784 31.823 -0.697 0.000 0.988 516 V HN 0.072 nan 8.190 nan 0.000 0.466 517 D N 4.127 124.412 120.400 -0.191 0.000 2.435 517 D HA 0.061 4.701 4.640 -0.000 0.000 0.230 517 D C 0.633 176.895 176.300 -0.063 0.000 1.215 517 D CA -0.153 53.813 54.000 -0.057 0.000 0.947 517 D CB 0.459 41.260 40.800 0.001 0.000 1.048 517 D HN 0.576 nan 8.370 nan 0.000 0.512 518 W N 2.280 123.612 121.300 0.054 0.000 2.335 518 W HA -0.162 4.497 4.660 -0.001 0.000 0.311 518 W C 1.921 178.492 176.519 0.087 0.000 1.213 518 W CA 0.725 58.111 57.345 0.068 0.000 1.274 518 W CB -0.004 29.492 29.460 0.060 0.000 1.148 518 W HN 0.396 nan 8.180 nan 0.000 0.498 519 D N -0.587 119.985 120.400 0.286 0.000 2.224 519 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 519 D C 2.124 178.497 176.300 0.121 0.000 0.965 519 D CA 1.196 55.307 54.000 0.185 0.000 0.852 519 D CB -0.642 40.242 40.800 0.140 0.000 0.947 519 D HN 0.248 nan 8.370 nan 0.000 0.494 520 M N 0.016 119.677 119.600 0.102 0.000 2.099 520 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 520 M C 2.350 178.712 176.300 0.103 0.000 1.067 520 M CA 0.892 56.239 55.300 0.079 0.000 1.124 520 M CB -0.280 32.356 32.600 0.061 0.000 1.353 520 M HN 0.000 nan 8.290 nan 0.000 0.410 521 M N 0.944 120.606 119.600 0.103 0.000 2.115 521 M HA -0.276 4.204 4.480 -0.000 0.000 0.258 521 M C 1.861 178.300 176.300 0.233 0.000 1.071 521 M CA 2.133 57.516 55.300 0.138 0.000 1.100 521 M CB -0.483 32.124 32.600 0.011 0.000 1.292 521 M HN 0.177 nan 8.290 nan 0.000 0.415 522 E N -0.658 119.668 120.200 0.211 0.000 2.114 522 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 522 E C 1.761 178.296 176.600 -0.110 0.000 1.008 522 E CA 1.895 58.343 56.400 0.080 0.000 0.810 522 E CB -0.099 29.662 29.700 0.101 0.000 0.739 522 E HN 0.678 nan 8.360 nan 0.000 0.456 523 Q N -0.404 119.376 119.800 -0.033 0.000 2.403 523 Q HA 0.005 4.344 4.340 -0.000 0.000 0.203 523 Q C -0.143 175.813 176.000 -0.072 0.000 0.932 523 Q CA 0.297 56.052 55.803 -0.080 0.000 0.945 523 Q CB 0.523 29.244 28.738 -0.027 0.000 1.045 523 Q HN 0.224 nan 8.270 nan 0.000 0.511 524 K N 0.253 120.650 120.400 -0.005 0.000 3.129 524 K HA -0.208 4.112 4.320 -0.000 0.000 0.273 524 K C -0.124 176.544 176.600 0.115 0.000 1.123 524 K CA 0.605 56.909 56.287 0.029 0.000 0.800 524 K CB -1.539 30.778 32.500 -0.305 0.000 1.238 524 K HN 0.307 nan 8.250 nan 0.000 0.492 525 Q N 0.237 120.105 119.800 0.113 0.000 2.212 525 Q HA 0.156 4.496 4.340 -0.000 0.000 0.213 525 Q C -0.014 176.065 176.000 0.131 0.000 0.874 525 Q CA 0.041 55.906 55.803 0.104 0.000 0.965 525 Q CB 0.911 29.684 28.738 0.060 0.000 1.074 525 Q HN 0.146 nan 8.270 nan 0.000 0.473 526 V N 0.888 120.934 119.914 0.221 0.000 2.364 526 V HA 0.129 4.249 4.120 -0.000 0.000 0.272 526 V C 0.177 176.378 176.094 0.178 0.000 1.036 526 V CA -0.934 61.497 62.300 0.217 0.000 0.880 526 V CB 1.442 33.465 31.823 0.333 0.000 0.991 526 V HN 0.054 nan 8.190 nan 0.000 0.460 527 V N 9.509 129.431 119.914 0.014 0.000 2.475 527 V HA 0.106 4.226 4.120 -0.000 0.000 0.292 527 V C -1.736 174.125 176.094 -0.388 0.000 1.003 527 V CA -0.855 61.377 62.300 -0.115 0.000 1.120 527 V CB 0.965 32.720 31.823 -0.113 0.000 0.937 527 V HN 0.813 nan 8.190 nan 0.000 0.476 528 P HA 0.145 nan 4.420 nan 0.000 0.267 528 P C -2.013 174.783 177.300 -0.841 0.000 1.200 528 P CA -1.105 61.295 63.100 -1.167 0.000 0.772 528 P CB -0.020 31.208 31.700 -0.787 0.000 0.855 529 P HA -0.009 nan 4.420 nan 0.000 0.230 529 P C -0.209 176.865 177.300 -0.377 0.000 1.158 529 P CA 1.135 63.790 63.100 -0.743 0.000 0.769 529 P CB 0.134 31.089 31.700 -1.241 0.000 0.807 530 F N -0.208 119.490 119.950 -0.421 0.000 2.588 530 F HA 0.536 5.063 4.527 -0.000 0.000 0.318 530 F C -0.890 174.817 175.800 -0.154 0.000 1.155 530 F CA -1.255 56.643 58.000 -0.171 0.000 0.967 530 F CB 1.740 40.739 39.000 -0.002 0.000 1.236 530 F HN -0.503 nan 8.300 nan 0.000 0.455 531 K N 7.601 127.562 120.400 -0.732 0.000 2.281 531 K HA 0.479 4.799 4.320 -0.000 0.000 0.272 531 K C -2.771 173.344 176.600 -0.809 0.000 1.048 531 K CA -2.405 53.550 56.287 -0.553 0.000 0.898 531 K CB 1.268 33.560 32.500 -0.346 0.000 1.128 531 K HN 0.354 nan 8.250 nan 0.000 0.460 532 P HA 0.104 nan 4.420 nan 0.000 0.269 532 P C -0.788 176.399 177.300 -0.188 0.000 1.209 532 P CA -0.164 62.791 63.100 -0.241 0.000 0.776 532 P CB 0.459 32.152 31.700 -0.012 0.000 0.876 533 N N 1.838 120.484 118.700 -0.091 0.000 2.442 533 N HA 0.120 4.860 4.740 -0.000 0.000 0.265 533 N C -0.318 175.172 175.510 -0.033 0.000 1.138 533 N CA 0.038 53.058 53.050 -0.050 0.000 0.956 533 N CB 0.055 38.546 38.487 0.007 0.000 1.067 533 N HN 0.245 nan 8.380 nan 0.000 0.474 534 I N 2.382 122.933 120.570 -0.031 0.000 2.417 534 I HA 0.099 4.269 4.170 -0.000 0.000 0.283 534 I C 0.277 176.396 176.117 0.003 0.000 1.121 534 I CA -0.359 60.935 61.300 -0.009 0.000 1.211 534 I CB -1.067 36.934 38.000 0.001 0.000 1.492 534 I HN 0.424 nan 8.210 nan 0.000 0.522 535 S N 2.785 118.491 115.700 0.010 0.000 2.525 535 S HA 0.804 5.274 4.470 -0.000 0.000 0.278 535 S C 0.468 175.086 174.600 0.031 0.000 1.234 535 S CA 0.017 58.227 58.200 0.016 0.000 1.058 535 S CB 1.829 65.042 63.200 0.022 0.000 0.983 535 S HN 1.026 nan 8.310 nan 0.000 0.495 536 G N 1.731 110.542 108.800 0.017 0.000 2.728 536 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 536 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 536 G C -0.606 174.300 174.900 0.010 0.000 1.337 536 G CA -0.731 44.382 45.100 0.021 0.000 0.861 536 G HN 0.987 nan 8.290 nan 0.000 0.597 537 E N 0.307 120.473 120.200 -0.056 0.000 2.568 537 E HA 0.229 4.579 4.350 -0.000 0.000 0.262 537 E C 0.742 177.297 176.600 -0.075 0.000 0.961 537 E CA 0.955 57.198 56.400 -0.262 0.000 0.945 537 E CB -0.078 29.352 29.700 -0.450 0.000 0.924 537 E HN 0.837 nan 8.360 nan 0.000 0.467 538 F N 1.247 121.268 119.950 0.119 0.000 2.890 538 F HA -0.291 4.235 4.527 -0.001 0.000 0.346 538 F C 1.162 177.145 175.800 0.304 0.000 0.660 538 F CA 0.987 59.109 58.000 0.203 0.000 1.091 538 F CB -2.076 37.009 39.000 0.141 0.000 1.535 538 F HN 0.777 nan 8.300 nan 0.000 0.314 539 G N -0.082 108.897 108.800 0.298 0.000 2.137 539 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.237 539 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.237 539 G C 0.767 175.828 174.900 0.268 0.000 1.002 539 G CA 0.131 45.360 45.100 0.214 0.000 0.702 539 G HN 0.553 nan 8.290 nan 0.000 0.515 540 L N -0.160 121.274 121.223 0.352 0.000 2.353 540 L HA -0.002 4.338 4.340 -0.000 0.000 0.220 540 L C 2.254 179.306 176.870 0.302 0.000 1.133 540 L CA 1.174 56.287 54.840 0.454 0.000 0.798 540 L CB -0.221 42.061 42.059 0.372 0.000 0.922 540 L HN 0.178 nan 8.230 nan 0.000 0.445 541 D N 0.158 120.643 120.400 0.141 0.000 2.310 541 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 541 D C 1.426 177.685 176.300 -0.068 0.000 0.965 541 D CA 0.783 54.819 54.000 0.060 0.000 0.879 541 D CB -0.077 40.749 40.800 0.044 0.000 0.921 541 D HN 0.363 nan 8.370 nan 0.000 0.510 542 N N -0.086 118.492 118.700 -0.203 0.000 2.521 542 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 542 N C -0.122 174.949 175.510 -0.731 0.000 1.146 542 N CA 0.218 52.955 53.050 -0.522 0.000 0.893 542 N CB 0.124 38.266 38.487 -0.574 0.000 0.975 542 N HN 0.169 nan 8.380 nan 0.000 0.451 543 F N 0.297 120.212 119.950 -0.058 0.000 2.458 543 F HA 0.205 4.732 4.527 -0.001 0.000 0.330 543 F C 0.882 176.723 175.800 0.068 0.000 1.082 543 F CA -1.423 56.592 58.000 0.025 0.000 0.995 543 F CB 0.901 39.974 39.000 0.121 0.000 1.170 543 F HN -0.222 nan 8.300 nan 0.000 0.478 544 D N 1.077 121.694 120.400 0.362 0.000 2.434 544 D HA -0.046 4.593 4.640 -0.000 0.000 0.252 544 D C 1.264 177.654 176.300 0.149 0.000 1.185 544 D CA 0.316 54.454 54.000 0.230 0.000 0.886 544 D CB 1.081 42.018 40.800 0.228 0.000 1.148 544 D HN 0.601 nan 8.370 nan 0.000 0.483 545 S N 2.792 118.539 115.700 0.079 0.000 2.465 545 S HA -0.304 4.166 4.470 -0.000 0.000 0.241 545 S C 1.617 176.201 174.600 -0.027 0.000 1.000 545 S CA 1.314 59.548 58.200 0.057 0.000 0.964 545 S CB -0.361 62.871 63.200 0.053 0.000 0.763 545 S HN 0.719 nan 8.310 nan 0.000 0.512 546 Q N -0.206 119.486 119.800 -0.180 0.000 2.369 546 Q HA 0.054 4.394 4.340 -0.000 0.000 0.206 546 Q C 1.211 177.010 176.000 -0.335 0.000 0.963 546 Q CA 1.047 56.671 55.803 -0.298 0.000 0.894 546 Q CB -0.501 27.980 28.738 -0.428 0.000 0.965 546 Q HN 0.583 nan 8.270 nan 0.000 0.475 547 F N 1.033 121.022 119.950 0.065 0.000 2.274 547 F HA 0.093 4.620 4.527 -0.000 0.000 0.288 547 F C 2.472 178.296 175.800 0.041 0.000 1.069 547 F CA 1.175 59.202 58.000 0.046 0.000 1.343 547 F CB -0.829 38.197 39.000 0.043 0.000 1.089 547 F HN 0.209 nan 8.300 nan 0.000 0.517 548 T N -2.438 112.253 114.554 0.229 0.000 3.113 548 T HA -0.057 4.292 4.350 -0.000 0.000 0.263 548 T C 1.449 176.214 174.700 0.109 0.000 1.143 548 T CA 1.008 63.206 62.100 0.163 0.000 1.090 548 T CB -0.378 68.600 68.868 0.184 0.000 0.922 548 T HN 0.051 nan 8.240 nan 0.000 0.521 549 N N 1.043 119.793 118.700 0.082 0.000 2.405 549 N HA 0.109 4.849 4.740 -0.000 0.000 0.175 549 N C 0.439 175.981 175.510 0.053 0.000 1.051 549 N CA 0.151 53.234 53.050 0.055 0.000 0.899 549 N CB 0.030 38.534 38.487 0.028 0.000 1.000 549 N HN 0.648 nan 8.380 nan 0.000 0.451 550 E N 1.978 122.218 120.200 0.066 0.000 2.459 550 E HA 0.001 4.351 4.350 -0.000 0.000 0.264 550 E C -2.125 174.508 176.600 0.055 0.000 1.055 550 E CA -0.956 55.482 56.400 0.063 0.000 0.957 550 E CB 0.054 29.808 29.700 0.090 0.000 0.952 550 E HN 0.201 nan 8.360 nan 0.000 0.448 551 P HA -0.015 nan 4.420 nan 0.000 0.267 551 P C -0.463 176.861 177.300 0.041 0.000 1.205 551 P CA 0.011 63.135 63.100 0.040 0.000 0.765 551 P CB 0.464 32.184 31.700 0.034 0.000 0.828 552 V N 4.841 124.778 119.914 0.038 0.000 2.326 552 V HA 0.159 4.279 4.120 -0.000 0.000 0.249 552 V C 0.671 176.785 176.094 0.034 0.000 1.114 552 V CA 0.547 62.867 62.300 0.033 0.000 1.028 552 V CB -0.982 30.858 31.823 0.028 0.000 1.170 552 V HN 0.685 nan 8.190 nan 0.000 0.494 553 Q N 4.937 124.760 119.800 0.037 0.000 2.522 553 Q HA 0.539 4.878 4.340 -0.000 0.000 0.285 553 Q C -2.141 173.886 176.000 0.045 0.000 0.982 553 Q CA -0.716 55.111 55.803 0.040 0.000 0.805 553 Q CB 2.352 31.110 28.738 0.034 0.000 1.457 553 Q HN 0.477 nan 8.270 nan 0.000 0.394 557 D N 0.452 120.857 120.400 0.008 0.000 2.393 557 D HA 0.396 5.035 4.640 -0.000 0.000 0.246 557 D C -0.317 175.982 176.300 -0.001 0.000 1.275 557 D CA 0.496 54.496 54.000 0.001 0.000 0.979 557 D CB 0.439 41.242 40.800 0.006 0.000 1.101 557 D HN 0.391 nan 8.370 nan 0.000 0.505 558 D N -0.600 119.797 120.400 -0.005 0.000 2.542 558 D HA 0.165 4.804 4.640 -0.000 0.000 0.252 558 D C -0.283 176.016 176.300 -0.001 0.000 1.222 558 D CA -0.547 53.451 54.000 -0.003 0.000 0.895 558 D CB 0.874 41.670 40.800 -0.008 0.000 1.207 558 D HN -0.019 nan 8.370 nan 0.000 0.558 559 D N 2.349 122.750 120.400 0.003 0.000 2.218 559 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 559 D C 0.948 177.250 176.300 0.005 0.000 0.976 559 D CA 0.737 54.741 54.000 0.005 0.000 0.853 559 D CB 0.260 41.064 40.800 0.007 0.000 0.939 559 D HN 0.526 nan 8.370 nan 0.000 0.481 560 D N 0.100 120.502 120.400 0.002 0.000 2.178 560 D HA -0.030 4.609 4.640 -0.000 0.000 0.202 560 D C 2.220 178.520 176.300 0.001 0.000 0.974 560 D CA 0.454 54.455 54.000 0.002 0.000 0.841 560 D CB 0.230 41.030 40.800 -0.001 0.000 0.953 560 D HN 0.319 nan 8.370 nan 0.000 0.478 561 I N 0.104 120.673 120.570 -0.002 0.000 2.385 561 I HA -0.143 4.027 4.170 -0.000 0.000 0.244 561 I C 2.425 178.544 176.117 0.002 0.000 1.089 561 I CA 0.317 61.615 61.300 -0.003 0.000 1.410 561 I CB -0.166 37.827 38.000 -0.012 0.000 1.117 561 I HN -0.174 nan 8.210 nan 0.000 0.429 562 V N 1.030 120.945 119.914 0.001 0.000 2.223 562 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 562 V C 2.541 178.645 176.094 0.017 0.000 1.045 562 V CA 1.787 64.091 62.300 0.006 0.000 1.000 562 V CB -0.850 30.975 31.823 0.003 0.000 0.635 562 V HN 0.335 nan 8.190 nan 0.000 0.445 563 R N -0.080 120.429 120.500 0.015 0.000 2.178 563 R HA -0.250 4.090 4.340 -0.000 0.000 0.257 563 R C 2.267 178.579 176.300 0.020 0.000 1.163 563 R CA 1.702 57.813 56.100 0.018 0.000 0.981 563 R CB -0.286 30.022 30.300 0.014 0.000 0.878 563 R HN 0.369 nan 8.270 nan 0.000 0.454 564 K N 0.656 121.067 120.400 0.017 0.000 2.374 564 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 564 K C 0.278 176.892 176.600 0.024 0.000 1.023 564 K CA -0.067 56.230 56.287 0.016 0.000 1.103 564 K CB 0.304 32.810 32.500 0.009 0.000 0.848 564 K HN 0.098 nan 8.250 nan 0.000 0.528 565 I N 2.431 123.021 120.570 0.034 0.000 2.648 565 I HA -0.112 4.058 4.170 -0.000 0.000 0.284 565 I C 0.252 176.412 176.117 0.071 0.000 1.153 565 I CA 0.012 61.348 61.300 0.060 0.000 1.426 565 I CB 0.348 38.392 38.000 0.074 0.000 1.381 565 I HN -0.002 nan 8.210 nan 0.000 0.571 566 D N 5.810 126.255 120.400 0.074 0.000 2.325 566 D HA 0.056 4.696 4.640 -0.000 0.000 0.251 566 D C 0.672 177.027 176.300 0.092 0.000 1.196 566 D CA -0.114 53.915 54.000 0.049 0.000 0.866 566 D CB 0.955 41.752 40.800 -0.006 0.000 1.101 566 D HN 0.323 nan 8.370 nan 0.000 0.476 567 Q N 1.876 121.740 119.800 0.106 0.000 2.451 567 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 567 Q C 1.702 177.763 176.000 0.103 0.000 0.947 567 Q CA 0.253 56.168 55.803 0.187 0.000 0.937 567 Q CB 0.093 28.918 28.738 0.145 0.000 1.025 567 Q HN 0.597 nan 8.270 nan 0.000 0.511 568 S N 0.924 116.620 115.700 -0.006 0.000 2.383 568 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 568 S C 1.375 175.884 174.600 -0.151 0.000 1.026 568 S CA 0.616 58.790 58.200 -0.044 0.000 0.981 568 S CB -0.115 63.058 63.200 -0.045 0.000 0.818 568 S HN 0.245 nan 8.310 nan 0.000 0.472 569 E N 0.589 120.557 120.200 -0.388 0.000 2.461 569 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 569 E C -0.516 175.533 176.600 -0.919 0.000 1.129 569 E CA 0.314 56.321 56.400 -0.654 0.000 0.902 569 E CB -0.328 28.883 29.700 -0.814 0.000 0.963 569 E HN 0.764 nan 8.360 nan 0.000 0.503 570 F N -0.135 119.839 119.950 0.040 0.000 2.901 570 F HA 0.182 4.709 4.527 -0.000 0.000 0.329 570 F C 0.450 176.322 175.800 0.120 0.000 1.185 570 F CA -0.588 57.444 58.000 0.054 0.000 1.114 570 F CB 0.678 39.659 39.000 -0.032 0.000 1.199 570 F HN -0.211 nan 8.300 nan 0.000 0.513 571 E N 0.857 121.178 120.200 0.202 0.000 2.384 571 E HA 0.280 4.629 4.350 -0.000 0.000 0.266 571 E C 1.170 177.888 176.600 0.197 0.000 1.012 571 E CA 0.486 56.991 56.400 0.175 0.000 0.901 571 E CB 0.800 30.563 29.700 0.106 0.000 0.967 571 E HN 0.465 nan 8.360 nan 0.000 0.435 572 G N 3.263 112.175 108.800 0.186 0.000 2.296 572 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.282 572 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.282 572 G C 0.393 175.415 174.900 0.203 0.000 1.014 572 G CA 0.757 45.956 45.100 0.165 0.000 0.812 572 G HN 0.683 nan 8.290 nan 0.000 0.508 573 F N 0.898 120.926 119.950 0.130 0.000 2.202 573 F HA 0.130 4.657 4.527 -0.000 0.000 0.301 573 F C 1.457 177.319 175.800 0.103 0.000 1.082 573 F CA 1.166 59.235 58.000 0.115 0.000 1.313 573 F CB -0.006 39.062 39.000 0.112 0.000 1.024 573 F HN 0.335 nan 8.300 nan 0.000 0.495 574 E N 0.130 120.386 120.200 0.093 0.000 2.565 574 E HA 0.025 4.375 4.350 -0.000 0.000 0.268 574 E C -1.173 175.433 176.600 0.009 0.000 1.000 574 E CA 1.246 57.667 56.400 0.035 0.000 0.964 574 E CB -0.002 29.766 29.700 0.113 0.000 0.955 574 E HN 0.418 nan 8.360 nan 0.000 0.459 575 Y N 1.205 121.415 120.300 -0.150 0.000 2.521 575 Y HA 0.421 4.971 4.550 -0.000 0.000 0.326 575 Y C -1.856 173.979 175.900 -0.109 0.000 1.176 575 Y CA -0.730 57.287 58.100 -0.138 0.000 1.079 575 Y CB 1.029 39.370 38.460 -0.199 0.000 1.341 575 Y HN 0.431 nan 8.280 nan 0.000 0.456 576 I N 5.274 125.338 120.570 -0.844 0.000 2.498 576 I HA 0.320 4.489 4.170 -0.000 0.000 0.290 576 I C -0.799 174.636 176.117 -1.137 0.000 1.032 576 I CA -1.170 59.650 61.300 -0.801 0.000 1.073 576 I CB 2.102 39.852 38.000 -0.417 0.000 1.251 576 I HN 0.796 nan 8.210 nan 0.000 0.426 577 N N 6.752 124.948 118.700 -0.840 0.000 2.441 577 N HA 0.145 4.885 4.740 -0.000 0.000 0.251 577 N C -2.021 173.312 175.510 -0.294 0.000 1.242 577 N CA -0.723 52.057 53.050 -0.450 0.000 0.898 577 N CB 0.397 38.795 38.487 -0.148 0.000 1.100 577 N HN 0.393 nan 8.380 nan 0.000 0.443 578 P HA 0.153 nan 4.420 nan 0.000 0.261 578 P C -0.210 177.060 177.300 -0.051 0.000 1.352 578 P CA 0.022 63.064 63.100 -0.096 0.000 0.891 578 P CB 0.332 32.004 31.700 -0.047 0.000 1.383 579 L N 0.000 121.200 121.223 -0.038 0.000 2.949 579 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 579 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 579 L CB 0.000 42.072 42.059 0.022 0.000 0.961 579 L HN 0.000 nan 8.230 nan 0.000 0.502