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 3a8x_1_A 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 DYGMCKEGLR PGDTTSXFCG TPNYIAPEIL RGEDYGFSVD WWALGVLMFE DATA SEQUENCE MMAGRSPFDI VGSXXXXXXX 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 0.000 176.274 176.300 -0.043 0.000 1.140 237 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 237 M CB 0.000 32.579 32.600 -0.036 0.000 1.302 238 D N 3.358 123.730 120.400 -0.047 0.000 2.361 238 D HA 0.297 4.936 4.640 -0.000 0.000 0.239 238 D C -1.905 174.362 176.300 -0.056 0.000 1.200 238 D CA -0.260 53.714 54.000 -0.044 0.000 0.915 238 D CB 0.561 41.335 40.800 -0.044 0.000 1.170 238 D HN 0.137 nan 8.370 nan 0.000 0.444 239 P HA 0.113 nan 4.420 nan 0.000 0.272 239 P C 0.053 177.307 177.300 -0.076 0.000 1.223 239 P CA -0.294 62.776 63.100 -0.050 0.000 0.784 239 P CB 0.601 32.288 31.700 -0.021 0.000 0.923 240 L N 1.006 122.179 121.223 -0.083 0.000 2.559 240 L HA 0.251 4.591 4.340 -0.000 0.000 0.282 240 L C 1.360 178.065 176.870 -0.275 0.000 1.232 240 L CA 0.628 55.378 54.840 -0.150 0.000 0.885 240 L CB -0.487 41.547 42.059 -0.041 0.000 1.131 240 L HN 0.597 nan 8.230 nan 0.000 0.498 241 G N 1.357 109.875 108.800 -0.470 0.000 3.022 241 G HA2 0.412 4.372 3.960 -0.000 0.000 0.284 241 G HA3 0.412 4.372 3.960 -0.000 0.000 0.284 241 G C 0.076 174.349 174.900 -1.046 0.000 1.375 241 G CA -0.764 43.844 45.100 -0.818 0.000 0.902 241 G HN 0.469 nan 8.290 nan 0.000 0.538 242 L N -0.290 120.381 121.223 -0.921 0.000 2.042 242 L HA -0.084 4.255 4.340 -0.000 0.000 0.210 242 L C 2.683 179.460 176.870 -0.155 0.000 1.076 242 L CA 2.478 57.049 54.840 -0.449 0.000 0.749 242 L CB -0.509 41.412 42.059 -0.231 0.000 0.893 242 L HN 0.611 nan 8.230 nan 0.000 0.432 243 Q N -0.398 119.302 119.800 -0.167 0.000 2.443 243 Q HA -0.199 4.141 4.340 -0.000 0.000 0.213 243 Q C 1.377 177.295 176.000 -0.137 0.000 0.982 243 Q CA 1.526 57.264 55.803 -0.109 0.000 0.894 243 Q CB -0.381 28.297 28.738 -0.100 0.000 0.947 243 Q HN 0.580 nan 8.270 nan 0.000 0.480 244 D N -1.005 119.259 120.400 -0.226 0.000 2.349 244 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 244 D C -0.636 175.331 176.300 -0.555 0.000 1.029 244 D CA 0.397 54.157 54.000 -0.400 0.000 0.879 244 D CB 0.136 40.607 40.800 -0.549 0.000 0.906 244 D HN 0.158 nan 8.370 nan 0.000 0.528 245 F N 0.820 120.691 119.950 -0.132 0.000 2.532 245 F HA 0.249 4.776 4.527 -0.001 0.000 0.321 245 F C 0.457 176.224 175.800 -0.055 0.000 1.089 245 F CA -1.164 56.791 58.000 -0.074 0.000 0.926 245 F CB 1.632 40.600 39.000 -0.053 0.000 1.168 245 F HN -0.382 nan 8.300 nan 0.000 0.459 246 D N 3.255 123.736 120.400 0.134 0.000 2.210 246 D HA 0.350 4.990 4.640 -0.000 0.000 0.249 246 D C -0.370 175.978 176.300 0.080 0.000 1.078 246 D CA -0.125 53.922 54.000 0.078 0.000 0.875 246 D CB 1.670 42.494 40.800 0.040 0.000 1.175 246 D HN 0.314 nan 8.370 nan 0.000 0.440 247 L N 2.842 124.093 121.223 0.048 0.000 2.265 247 L HA 0.280 4.620 4.340 -0.000 0.000 0.288 247 L C 1.353 178.212 176.870 -0.018 0.000 1.058 247 L CA -0.402 54.445 54.840 0.012 0.000 0.809 247 L CB 1.107 43.180 42.059 0.023 0.000 1.179 247 L HN 0.256 nan 8.230 nan 0.000 0.429 248 L N 2.478 123.655 121.223 -0.078 0.000 2.445 248 L HA 0.321 4.661 4.340 -0.000 0.000 0.207 248 L C 0.558 177.380 176.870 -0.080 0.000 1.053 248 L CA 0.251 55.033 54.840 -0.096 0.000 0.841 248 L CB 0.172 42.087 42.059 -0.240 0.000 1.074 248 L HN 0.609 nan 8.230 nan 0.000 0.479 249 R N -0.654 119.771 120.500 -0.125 0.000 2.692 249 R HA 0.450 4.790 4.340 -0.000 0.000 0.269 249 R C -1.315 174.930 176.300 -0.091 0.000 1.030 249 R CA -0.618 55.434 56.100 -0.079 0.000 0.882 249 R CB 2.287 32.536 30.300 -0.085 0.000 1.250 249 R HN -0.312 nan 8.270 nan 0.000 0.465 250 V N 3.297 123.185 119.914 -0.043 0.000 2.432 250 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 250 V C 1.503 177.552 176.094 -0.076 0.000 1.043 250 V CA -0.188 62.084 62.300 -0.046 0.000 0.925 250 V CB 1.145 32.982 31.823 0.024 0.000 0.985 250 V HN 0.791 nan 8.190 nan 0.000 0.466 251 I N 1.417 121.867 120.570 -0.199 0.000 4.327 251 I HA 0.709 4.879 4.170 -0.000 0.000 0.331 251 I C 0.606 176.513 176.117 -0.351 0.000 1.348 251 I CA 0.090 61.149 61.300 -0.402 0.000 1.152 251 I CB 0.937 38.426 38.000 -0.852 0.000 1.151 251 I HN 0.640 nan 8.210 nan 0.000 0.410 252 G N 1.234 109.793 108.800 -0.401 0.000 2.579 252 G HA2 0.646 4.606 3.960 -0.000 0.000 0.292 252 G HA3 0.646 4.606 3.960 -0.000 0.000 0.292 252 G C -1.798 172.618 174.900 -0.807 0.000 1.484 252 G CA -0.784 43.872 45.100 -0.740 0.000 0.813 252 G HN 0.145 nan 8.290 nan 0.000 0.515 253 R N -0.342 119.542 120.500 -1.025 0.000 2.536 253 R HA 0.595 4.934 4.340 -0.000 0.000 0.269 253 R C -0.074 176.000 176.300 -0.376 0.000 1.113 253 R CA -0.251 55.525 56.100 -0.541 0.000 0.948 253 R CB 2.096 32.202 30.300 -0.325 0.000 1.237 253 R HN 1.001 nan 8.270 nan 0.000 0.441 254 G N -0.174 108.447 108.800 -0.298 0.000 3.209 254 G HA2 0.239 4.199 3.960 -0.000 0.000 0.236 254 G HA3 0.239 4.199 3.960 -0.000 0.000 0.236 254 G C 0.454 175.251 174.900 -0.171 0.000 1.329 254 G CA -0.403 44.557 45.100 -0.232 0.000 1.015 254 G HN 0.497 nan 8.290 nan 0.000 0.571 255 S N -0.756 114.893 115.700 -0.086 0.000 2.387 255 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 255 S C 1.459 176.105 174.600 0.077 0.000 1.035 255 S CA 2.313 60.551 58.200 0.064 0.000 1.014 255 S CB -0.454 62.879 63.200 0.222 0.000 0.836 255 S HN 0.762 nan 8.310 nan 0.000 0.466 256 Y N -1.069 119.215 120.300 -0.026 0.000 2.610 256 Y HA 0.807 5.357 4.550 0.000 0.000 0.254 256 Y C -0.013 175.884 175.900 -0.005 0.000 1.110 256 Y CA -0.860 57.222 58.100 -0.030 0.000 1.238 256 Y CB -0.029 38.398 38.460 -0.055 0.000 1.322 256 Y HN 0.230 nan 8.280 nan 0.000 0.547 257 A N 1.149 123.745 122.820 -0.373 0.000 2.539 257 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 257 A C -1.495 175.946 177.584 -0.238 0.000 1.073 257 A CA -1.010 50.850 52.037 -0.296 0.000 0.700 257 A CB 1.932 20.671 19.000 -0.434 0.000 1.296 257 A HN 0.217 nan 8.150 nan 0.000 0.405 258 K N 1.356 121.655 120.400 -0.168 0.000 2.221 258 K HA 0.672 4.991 4.320 -0.000 0.000 0.258 258 K C -1.525 174.988 176.600 -0.144 0.000 0.944 258 K CA -0.445 55.750 56.287 -0.152 0.000 0.823 258 K CB 1.651 34.095 32.500 -0.093 0.000 1.113 258 K HN 0.464 nan 8.250 nan 0.000 0.431 259 V N 5.551 125.358 119.914 -0.178 0.000 2.384 259 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 259 V C -0.394 175.615 176.094 -0.141 0.000 1.020 259 V CA -0.997 61.215 62.300 -0.146 0.000 0.850 259 V CB 1.145 32.868 31.823 -0.167 0.000 0.987 259 V HN 0.633 nan 8.190 nan 0.000 0.436 260 L N 4.492 125.653 121.223 -0.102 0.000 2.330 260 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 260 L C -0.098 176.672 176.870 -0.166 0.000 1.013 260 L CA -0.650 54.119 54.840 -0.119 0.000 0.816 260 L CB 1.986 44.005 42.059 -0.067 0.000 1.287 260 L HN 0.489 nan 8.230 nan 0.000 0.435 261 L N 3.328 124.396 121.223 -0.258 0.000 2.331 261 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 261 L C -0.287 176.405 176.870 -0.297 0.000 1.106 261 L CA -0.218 54.373 54.840 -0.415 0.000 0.824 261 L CB 1.388 43.060 42.059 -0.644 0.000 1.142 261 L HN 0.547 nan 8.230 nan 0.000 0.443 262 V N 3.003 122.781 119.914 -0.226 0.000 3.141 262 V HA 0.686 4.806 4.120 -0.000 0.000 0.312 262 V C -0.859 175.242 176.094 0.012 0.000 1.157 262 V CA -1.118 61.148 62.300 -0.057 0.000 1.041 262 V CB 2.093 33.935 31.823 0.030 0.000 1.071 262 V HN 0.894 nan 8.190 nan 0.000 0.441 263 R N 1.734 122.314 120.500 0.133 0.000 2.532 263 R HA 0.621 4.961 4.340 -0.000 0.000 0.297 263 R C -1.699 174.703 176.300 0.170 0.000 0.984 263 R CA -0.865 55.304 56.100 0.115 0.000 0.884 263 R CB 1.819 32.134 30.300 0.026 0.000 1.182 263 R HN 0.840 nan 8.270 nan 0.000 0.442 264 L N 5.431 126.727 121.223 0.121 0.000 2.385 264 L HA 0.199 4.539 4.340 -0.000 0.000 0.281 264 L C 0.557 177.316 176.870 -0.185 0.000 1.106 264 L CA 0.574 55.263 54.840 -0.252 0.000 0.856 264 L CB 0.736 42.707 42.059 -0.147 0.000 1.186 264 L HN 0.754 nan 8.230 nan 0.000 0.453 265 K N 3.144 123.401 120.400 -0.238 0.000 2.032 265 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 265 K C 1.642 178.176 176.600 -0.110 0.000 1.048 265 K CA 1.921 58.128 56.287 -0.134 0.000 0.927 265 K CB -0.040 32.381 32.500 -0.132 0.000 0.712 265 K HN 0.550 nan 8.250 nan 0.000 0.441 266 K N 0.035 120.348 120.400 -0.144 0.000 2.059 266 K HA -0.189 4.130 4.320 -0.000 0.000 0.212 266 K C 2.239 178.804 176.600 -0.058 0.000 1.050 266 K CA 2.223 58.450 56.287 -0.099 0.000 0.927 266 K CB -0.266 32.166 32.500 -0.113 0.000 0.714 266 K HN 0.411 nan 8.250 nan 0.000 0.447 267 T N -3.481 111.045 114.554 -0.047 0.000 2.985 267 T HA 0.078 4.428 4.350 -0.000 0.000 0.254 267 T C 0.313 175.009 174.700 -0.005 0.000 1.021 267 T CA 0.322 62.417 62.100 -0.008 0.000 0.957 267 T CB 0.353 69.239 68.868 0.030 0.000 1.047 267 T HN 0.141 nan 8.240 nan 0.000 0.511 268 D N 0.782 121.172 120.400 -0.017 0.000 3.076 268 D HA -0.138 4.502 4.640 -0.000 0.000 0.218 268 D C -0.084 176.206 176.300 -0.017 0.000 1.156 268 D CA 0.553 54.547 54.000 -0.010 0.000 0.921 268 D CB -1.003 39.795 40.800 -0.003 0.000 1.113 268 D HN 0.589 nan 8.370 nan 0.000 0.418 269 R N -0.243 120.240 120.500 -0.029 0.000 2.500 269 R HA 0.665 5.005 4.340 -0.000 0.000 0.277 269 R C 0.232 176.367 176.300 -0.275 0.000 1.026 269 R CA -0.731 55.281 56.100 -0.147 0.000 1.058 269 R CB 0.959 31.163 30.300 -0.161 0.000 1.078 269 R HN 0.046 nan 8.270 nan 0.000 0.509 270 I N 1.838 122.141 120.570 -0.445 0.000 2.412 270 I HA 0.324 4.493 4.170 -0.000 0.000 0.296 270 I C -0.848 174.854 176.117 -0.692 0.000 0.987 270 I CA -0.288 60.778 61.300 -0.390 0.000 1.180 270 I CB 1.007 38.878 38.000 -0.215 0.000 1.340 270 I HN 0.394 nan 8.210 nan 0.000 0.455 271 Y N 3.063 123.334 120.300 -0.047 0.000 2.615 271 Y HA 0.775 5.325 4.550 0.000 0.000 0.341 271 Y C 0.148 176.022 175.900 -0.044 0.000 1.089 271 Y CA -1.221 56.890 58.100 0.018 0.000 1.049 271 Y CB 1.420 39.884 38.460 0.008 0.000 1.296 271 Y HN 0.558 nan 8.280 nan 0.000 0.470 272 A N 1.754 124.719 122.820 0.241 0.000 2.286 272 A HA 0.757 5.077 4.320 -0.000 0.000 0.286 272 A C -0.794 176.835 177.584 0.074 0.000 1.097 272 A CA -0.569 51.543 52.037 0.124 0.000 0.821 272 A CB 0.656 19.779 19.000 0.205 0.000 1.076 272 A HN 0.791 nan 8.150 nan 0.000 0.490 273 M N 1.600 121.202 119.600 0.005 0.000 2.124 273 M HA 0.350 4.830 4.480 -0.000 0.000 0.280 273 M C -0.850 175.462 176.300 0.020 0.000 0.954 273 M CA -0.257 55.038 55.300 -0.009 0.000 0.958 273 M CB 1.177 33.731 32.600 -0.076 0.000 1.611 273 M HN 0.695 nan 8.290 nan 0.000 0.449 274 K N 4.107 124.548 120.400 0.069 0.000 2.276 274 K HA 0.555 4.875 4.320 -0.000 0.000 0.285 274 K C -1.614 175.035 176.600 0.082 0.000 1.062 274 K CA -0.441 55.886 56.287 0.066 0.000 0.918 274 K CB 1.008 33.562 32.500 0.091 0.000 1.055 274 K HN 0.594 nan 8.250 nan 0.000 0.477 275 V N 5.223 125.109 119.914 -0.046 0.000 2.378 275 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 275 V C -0.636 175.347 176.094 -0.186 0.000 1.016 275 V CA -0.919 61.243 62.300 -0.229 0.000 0.840 275 V CB 1.606 33.295 31.823 -0.223 0.000 0.994 275 V HN 0.477 nan 8.190 nan 0.000 0.431 276 V N 5.109 124.894 119.914 -0.216 0.000 2.409 276 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 276 V C 0.097 176.066 176.094 -0.208 0.000 1.020 276 V CA -1.124 61.135 62.300 -0.069 0.000 0.848 276 V CB 1.834 33.762 31.823 0.176 0.000 0.990 276 V HN 0.800 nan 8.190 nan 0.000 0.430 277 K N 3.584 123.902 120.400 -0.137 0.000 2.383 277 K HA 0.217 4.537 4.320 -0.000 0.000 0.286 277 K C 0.909 177.425 176.600 -0.140 0.000 1.051 277 K CA -0.192 56.003 56.287 -0.154 0.000 0.974 277 K CB 0.926 33.373 32.500 -0.089 0.000 0.968 277 K HN 0.511 nan 8.250 nan 0.000 0.475 278 K N 2.126 122.389 120.400 -0.228 0.000 2.211 278 K HA -0.241 4.079 4.320 -0.000 0.000 0.204 278 K C 1.535 178.120 176.600 -0.024 0.000 1.047 278 K CA 1.861 58.010 56.287 -0.230 0.000 0.935 278 K CB 0.072 32.339 32.500 -0.388 0.000 0.728 278 K HN 0.660 nan 8.250 nan 0.000 0.452 279 E N 0.849 121.032 120.200 -0.028 0.000 2.409 279 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 279 E C 1.493 178.098 176.600 0.008 0.000 1.024 279 E CA 0.728 57.132 56.400 0.007 0.000 0.861 279 E CB -0.160 29.538 29.700 -0.005 0.000 0.788 279 E HN 0.294 nan 8.360 nan 0.000 0.521 280 L N 0.881 122.104 121.223 0.000 0.000 2.446 280 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 280 L C 1.217 178.080 176.870 -0.012 0.000 1.116 280 L CA 0.180 55.015 54.840 -0.008 0.000 0.844 280 L CB 0.663 42.722 42.059 0.001 0.000 0.970 280 L HN 0.207 nan 8.230 nan 0.000 0.457 281 V N -4.724 115.221 119.914 0.051 0.000 2.792 281 V HA 0.238 4.357 4.120 -0.000 0.000 0.360 281 V C 0.438 176.656 176.094 0.207 0.000 1.306 281 V CA -0.370 61.992 62.300 0.105 0.000 1.245 281 V CB -0.168 31.771 31.823 0.193 0.000 1.382 281 V HN 0.265 nan 8.190 nan 0.000 0.636 282 N N 0.209 118.995 118.700 0.144 0.000 2.236 282 N HA 0.087 4.826 4.740 -0.000 0.000 0.196 282 N C -0.081 175.447 175.510 0.030 0.000 1.114 282 N CA -0.220 52.914 53.050 0.139 0.000 0.859 282 N CB 0.538 39.108 38.487 0.138 0.000 0.982 282 N HN 0.586 nan 8.380 nan 0.000 0.493 283 D N 0.583 120.994 120.400 0.018 0.000 2.388 283 D HA 0.023 4.663 4.640 -0.000 0.000 0.254 283 D C 0.808 177.101 176.300 -0.012 0.000 1.111 283 D CA -0.287 53.709 54.000 -0.008 0.000 0.993 283 D CB 1.128 41.918 40.800 -0.015 0.000 1.118 283 D HN 0.176 nan 8.370 nan 0.000 0.502 284 D N 0.746 121.136 120.400 -0.018 0.000 2.254 284 D HA -0.377 4.262 4.640 -0.000 0.000 0.538 284 D C 1.216 177.519 176.300 0.004 0.000 0.934 284 D CA 2.312 56.304 54.000 -0.012 0.000 1.525 284 D CB -0.574 40.218 40.800 -0.013 0.000 1.102 284 D HN 0.725 nan 8.370 nan 0.000 0.411 285 E N 0.181 120.383 120.200 0.003 0.000 2.347 285 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 285 E C 1.204 177.842 176.600 0.063 0.000 1.008 285 E CA 1.001 57.416 56.400 0.025 0.000 0.852 285 E CB -0.168 29.533 29.700 0.001 0.000 0.783 285 E HN 0.335 nan 8.360 nan 0.000 0.505 286 D N 1.930 122.352 120.400 0.037 0.000 2.078 286 D HA -0.164 4.475 4.640 -0.000 0.000 0.193 286 D C 2.101 178.542 176.300 0.234 0.000 0.990 286 D CA 1.218 55.274 54.000 0.094 0.000 0.827 286 D CB -0.146 40.681 40.800 0.044 0.000 0.975 286 D HN 0.250 nan 8.370 nan 0.000 0.451 287 I N 1.916 122.569 120.570 0.138 0.000 2.113 287 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 287 I C 1.804 178.004 176.117 0.138 0.000 1.064 287 I CA 1.411 62.781 61.300 0.117 0.000 1.320 287 I CB -1.259 36.733 38.000 -0.014 0.000 1.028 287 I HN -0.027 nan 8.210 nan 0.000 0.406 288 D N -0.259 120.211 120.400 0.116 0.000 2.158 288 D HA -0.253 4.387 4.640 -0.000 0.000 0.197 288 D C 1.953 178.337 176.300 0.140 0.000 0.995 288 D CA 1.348 55.411 54.000 0.106 0.000 0.846 288 D CB -0.494 40.361 40.800 0.091 0.000 0.941 288 D HN 0.629 nan 8.370 nan 0.000 0.456 289 W N 1.134 122.432 121.300 -0.004 0.000 2.453 289 W HA -0.086 4.574 4.660 -0.001 0.000 0.289 289 W C 1.931 178.452 176.519 0.003 0.000 1.215 289 W CA 0.617 57.948 57.345 -0.022 0.000 1.297 289 W CB -0.163 29.258 29.460 -0.066 0.000 1.113 289 W HN -0.262 nan 8.180 nan 0.000 0.551 290 V N 1.456 121.477 119.914 0.178 0.000 2.343 290 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 290 V C 2.585 178.674 176.094 -0.010 0.000 1.051 290 V CA 2.055 64.373 62.300 0.031 0.000 1.036 290 V CB -0.838 31.209 31.823 0.372 0.000 0.654 290 V HN 0.225 nan 8.190 nan 0.000 0.451 291 Q N -0.335 119.458 119.800 -0.011 0.000 2.084 291 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 291 Q C 2.379 178.183 176.000 -0.327 0.000 0.978 291 Q CA 2.198 57.897 55.803 -0.173 0.000 0.844 291 Q CB -0.775 27.886 28.738 -0.128 0.000 0.898 291 Q HN 0.654 nan 8.270 nan 0.000 0.426 292 T N 1.069 115.500 114.554 -0.205 0.000 2.684 292 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 292 T C 1.785 176.361 174.700 -0.206 0.000 1.036 292 T CA 1.688 63.693 62.100 -0.159 0.000 1.148 292 T CB -0.192 68.592 68.868 -0.140 0.000 0.863 292 T HN 0.423 nan 8.240 nan 0.000 0.436 293 E N 0.979 120.962 120.200 -0.362 0.000 2.085 293 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 293 E C 2.224 178.804 176.600 -0.033 0.000 0.994 293 E CA 1.239 57.445 56.400 -0.324 0.000 0.801 293 E CB -0.065 29.276 29.700 -0.599 0.000 0.743 293 E HN 0.396 nan 8.360 nan 0.000 0.453 294 K N -0.732 119.699 120.400 0.051 0.000 2.057 294 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 294 K C 1.965 178.606 176.600 0.068 0.000 1.049 294 K CA 1.837 58.233 56.287 0.181 0.000 0.931 294 K CB -0.155 32.366 32.500 0.035 0.000 0.714 294 K HN 0.381 nan 8.250 nan 0.000 0.440 295 H N -0.887 118.176 119.070 -0.013 0.000 2.395 295 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 295 H C 2.075 177.353 175.328 -0.083 0.000 1.070 295 H CA 1.017 57.027 56.048 -0.064 0.000 1.356 295 H CB 0.317 30.040 29.762 -0.065 0.000 1.401 295 H HN -0.028 nan 8.280 nan 0.000 0.524 296 V N 0.587 120.490 119.914 -0.017 0.000 2.343 296 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 296 V C 1.945 177.887 176.094 -0.253 0.000 1.051 296 V CA 1.646 63.809 62.300 -0.228 0.000 1.036 296 V CB -0.678 30.905 31.823 -0.401 0.000 0.654 296 V HN 0.372 nan 8.190 nan 0.000 0.451 297 F N 0.295 120.194 119.950 -0.085 0.000 2.120 297 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 297 F C 2.674 178.484 175.800 0.016 0.000 1.095 297 F CA 2.126 60.151 58.000 0.042 0.000 1.249 297 F CB -0.064 39.016 39.000 0.132 0.000 0.995 297 F HN 0.179 nan 8.300 nan 0.000 0.480 298 E N -0.070 120.230 120.200 0.168 0.000 2.047 298 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 298 E C 2.217 178.871 176.600 0.090 0.000 0.987 298 E CA 1.051 57.502 56.400 0.084 0.000 0.799 298 E CB -0.054 29.625 29.700 -0.036 0.000 0.752 298 E HN 0.426 nan 8.360 nan 0.000 0.449 299 Q N -0.086 119.736 119.800 0.037 0.000 2.084 299 Q HA -0.119 4.220 4.340 -0.000 0.000 0.202 299 Q C 2.062 178.141 176.000 0.132 0.000 0.978 299 Q CA 1.119 56.945 55.803 0.038 0.000 0.844 299 Q CB -0.412 28.290 28.738 -0.061 0.000 0.898 299 Q HN 0.286 nan 8.270 nan 0.000 0.426 300 A N 1.259 124.093 122.820 0.023 0.000 2.310 300 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 300 A C 1.273 178.924 177.584 0.111 0.000 1.197 300 A CA 0.999 53.054 52.037 0.031 0.000 0.690 300 A CB -0.607 18.382 19.000 -0.018 0.000 0.779 300 A HN 0.344 nan 8.150 nan 0.000 0.496 301 S N -0.094 115.695 115.700 0.149 0.000 2.822 301 S HA -0.322 4.148 4.470 -0.000 0.000 0.596 301 S C 0.796 175.453 174.600 0.096 0.000 3.135 301 S CA 1.742 60.018 58.200 0.126 0.000 3.946 301 S CB -0.942 62.334 63.200 0.127 0.000 0.897 301 S HN 1.108 nan 8.310 nan 0.000 1.485 302 N N 0.139 118.864 118.700 0.041 0.000 2.378 302 N HA 0.123 4.863 4.740 -0.000 0.000 0.243 302 N C 0.201 175.646 175.510 -0.109 0.000 1.137 302 N CA -0.412 52.639 53.050 0.003 0.000 0.862 302 N CB -0.129 38.359 38.487 0.002 0.000 1.116 302 N HN 0.601 nan 8.380 nan 0.000 0.499 303 H N 2.580 121.487 119.070 -0.272 0.000 3.094 303 H HA 0.023 4.579 4.556 -0.000 0.000 0.320 303 H C -1.230 173.885 175.328 -0.356 0.000 1.000 303 H CA -0.613 55.155 56.048 -0.467 0.000 1.413 303 H CB 1.393 30.677 29.762 -0.796 0.000 1.405 303 H HN 0.254 nan 8.280 nan 0.000 0.586 304 P HA -0.105 nan 4.420 nan 0.000 0.223 304 P C 0.297 177.332 177.300 -0.442 0.000 1.151 304 P CA 0.995 63.675 63.100 -0.700 0.000 0.787 304 P CB 0.120 31.155 31.700 -1.107 0.000 0.788 305 F N -0.687 119.324 119.950 0.101 0.000 2.668 305 F HA 0.366 4.893 4.527 -0.001 0.000 0.301 305 F C 0.870 176.744 175.800 0.125 0.000 1.106 305 F CA -0.703 57.382 58.000 0.142 0.000 1.289 305 F CB -0.280 38.811 39.000 0.151 0.000 1.006 305 F HN -0.245 nan 8.300 nan 0.000 0.535 306 L N -0.256 121.118 121.223 0.252 0.000 2.370 306 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 306 L C -0.383 176.632 176.870 0.241 0.000 1.002 306 L CA -1.296 53.664 54.840 0.201 0.000 0.818 306 L CB 2.481 44.601 42.059 0.101 0.000 1.325 306 L HN -0.409 nan 8.230 nan 0.000 0.418 307 V N 1.617 121.715 119.914 0.306 0.000 2.479 307 V HA 0.303 4.423 4.120 -0.000 0.000 0.281 307 V C 0.864 177.252 176.094 0.490 0.000 1.031 307 V CA -0.053 62.448 62.300 0.334 0.000 1.038 307 V CB 0.762 32.751 31.823 0.277 0.000 0.981 307 V HN 0.879 nan 8.190 nan 0.000 0.478 308 G N 3.881 112.909 108.800 0.380 0.000 2.462 308 G HA2 0.585 4.545 3.960 -0.000 0.000 0.319 308 G HA3 0.585 4.545 3.960 -0.000 0.000 0.319 308 G C -1.133 173.952 174.900 0.309 0.000 1.171 308 G CA -0.660 44.659 45.100 0.364 0.000 0.920 308 G HN 0.608 nan 8.290 nan 0.000 0.499 309 L N 0.354 121.718 121.223 0.235 0.000 2.287 309 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 309 L C 1.230 178.178 176.870 0.129 0.000 1.022 309 L CA -0.714 54.149 54.840 0.038 0.000 0.814 309 L CB 1.240 43.287 42.059 -0.020 0.000 1.217 309 L HN 0.785 nan 8.230 nan 0.000 0.420 310 H N 2.965 122.015 119.070 -0.034 0.000 2.355 310 H HA 0.199 4.755 4.556 0.000 0.000 0.303 310 H C -0.232 175.043 175.328 -0.088 0.000 1.061 310 H CA 0.927 56.912 56.048 -0.105 0.000 1.368 310 H CB 0.710 30.227 29.762 -0.408 0.000 1.412 310 H HN 0.690 nan 8.280 nan 0.000 0.523 311 S N -1.051 114.645 115.700 -0.006 0.000 2.595 311 S HA 0.447 4.917 4.470 -0.000 0.000 0.270 311 S C -1.314 173.317 174.600 0.052 0.000 1.145 311 S CA -0.917 57.282 58.200 -0.001 0.000 0.825 311 S CB 1.599 64.829 63.200 0.051 0.000 1.107 311 S HN 0.256 nan 8.310 nan 0.000 0.461 312 C N 1.906 121.215 119.300 0.015 0.000 2.561 312 C HA 1.011 5.471 4.460 -0.000 0.000 0.319 312 C C -0.593 174.453 174.990 0.093 0.000 1.198 312 C CA -0.636 58.260 59.018 -0.203 0.000 1.665 312 C CB 0.118 27.377 27.740 -0.802 0.000 2.258 312 C HN 0.937 nan 8.230 nan 0.000 0.493 313 F N 0.418 120.469 119.950 0.169 0.000 2.789 313 F HA 0.773 5.299 4.527 -0.000 0.000 0.319 313 F C -1.060 175.000 175.800 0.432 0.000 1.168 313 F CA -0.918 57.236 58.000 0.257 0.000 0.934 313 F CB 1.136 40.201 39.000 0.109 0.000 1.375 313 F HN 0.614 nan 8.300 nan 0.000 0.480 314 Q N 0.344 120.461 119.800 0.527 0.000 2.456 314 Q HA 0.735 5.074 4.340 -0.000 0.000 0.283 314 Q C -1.482 174.757 176.000 0.399 0.000 1.084 314 Q CA -0.824 55.169 55.803 0.317 0.000 0.801 314 Q CB 2.691 31.447 28.738 0.030 0.000 1.434 314 Q HN 0.926 nan 8.270 nan 0.000 0.419 315 T N -2.422 112.348 114.554 0.360 0.000 2.844 315 T HA 0.300 4.650 4.350 -0.000 0.000 0.274 315 T C 0.909 175.663 174.700 0.089 0.000 0.991 315 T CA -0.592 61.649 62.100 0.235 0.000 0.983 315 T CB 1.083 70.125 68.868 0.289 0.000 1.310 315 T HN 0.617 nan 8.240 nan 0.000 0.596 316 E N 0.732 120.977 120.200 0.074 0.000 2.086 316 E HA -0.207 4.143 4.350 -0.000 0.000 0.205 316 E C 2.192 178.782 176.600 -0.018 0.000 1.027 316 E CA 2.353 58.774 56.400 0.035 0.000 0.830 316 E CB -0.424 29.301 29.700 0.042 0.000 0.751 316 E HN 0.780 nan 8.360 nan 0.000 0.456 317 S N -1.041 114.645 115.700 -0.023 0.000 2.524 317 S HA 0.205 4.675 4.470 -0.000 0.000 0.215 317 S C 0.797 175.287 174.600 -0.184 0.000 0.986 317 S CA -0.360 57.795 58.200 -0.076 0.000 0.911 317 S CB 0.737 63.918 63.200 -0.033 0.000 0.805 317 S HN -0.015 nan 8.310 nan 0.000 0.501 318 R N 0.159 120.521 120.500 -0.229 0.000 2.725 318 R HA 0.646 4.986 4.340 -0.000 0.000 0.277 318 R C -1.506 174.408 176.300 -0.644 0.000 0.987 318 R CA -0.659 55.154 56.100 -0.477 0.000 0.901 318 R CB 1.782 31.701 30.300 -0.636 0.000 1.207 318 R HN 0.195 nan 8.270 nan 0.000 0.463 319 L N 2.371 123.108 121.223 -0.811 0.000 2.322 319 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 319 L C -0.939 175.408 176.870 -0.871 0.000 1.036 319 L CA -0.567 53.758 54.840 -0.858 0.000 0.807 319 L CB 0.892 42.397 42.059 -0.923 0.000 1.226 319 L HN 0.439 nan 8.230 nan 0.000 0.433 320 F N 1.682 121.309 119.950 -0.538 0.000 2.536 320 F HA 0.472 4.999 4.527 -0.000 0.000 0.322 320 F C -0.566 174.896 175.800 -0.564 0.000 1.144 320 F CA -0.414 57.231 58.000 -0.592 0.000 0.924 320 F CB 1.501 39.735 39.000 -1.277 0.000 1.181 320 F HN 0.120 nan 8.300 nan 0.000 0.438 321 F N 2.995 122.906 119.950 -0.065 0.000 2.388 321 F HA 0.520 5.047 4.527 -0.001 0.000 0.358 321 F C -0.179 175.518 175.800 -0.171 0.000 1.122 321 F CA -1.212 56.709 58.000 -0.133 0.000 1.056 321 F CB 1.243 40.138 39.000 -0.175 0.000 1.155 321 F HN 0.026 nan 8.300 nan 0.000 0.461 322 V N 5.901 125.796 119.914 -0.032 0.000 2.385 322 V HA 0.418 4.538 4.120 -0.000 0.000 0.269 322 V C 0.293 176.370 176.094 -0.028 0.000 1.043 322 V CA -0.471 61.797 62.300 -0.054 0.000 0.906 322 V CB 0.375 32.150 31.823 -0.080 0.000 0.995 322 V HN 0.648 nan 8.190 nan 0.000 0.467 323 I N 0.648 121.246 120.570 0.047 0.000 3.108 323 I HA 0.668 4.838 4.170 -0.000 0.000 0.312 323 I C 0.002 176.298 176.117 0.297 0.000 1.095 323 I CA -1.176 60.183 61.300 0.098 0.000 1.000 323 I CB 1.919 39.941 38.000 0.036 0.000 1.229 323 I HN 0.382 nan 8.210 nan 0.000 0.454 324 E N 1.770 122.157 120.200 0.313 0.000 2.529 324 E HA -0.083 4.267 4.350 -0.000 0.000 0.259 324 E C -1.473 175.320 176.600 0.322 0.000 0.966 324 E CA 0.316 56.915 56.400 0.331 0.000 0.937 324 E CB 0.424 30.280 29.700 0.260 0.000 0.923 324 E HN 0.450 nan 8.360 nan 0.000 0.468 325 Y N 3.863 124.260 120.300 0.161 0.000 2.436 325 Y HA 0.218 4.768 4.550 -0.000 0.000 0.343 325 Y C -0.841 175.161 175.900 0.170 0.000 1.008 325 Y CA -0.597 57.586 58.100 0.138 0.000 1.241 325 Y CB 0.458 38.958 38.460 0.066 0.000 1.153 325 Y HN 0.130 nan 8.280 nan 0.000 0.521 326 V N 7.768 127.602 119.914 -0.134 0.000 2.350 326 V HA 0.224 4.343 4.120 -0.000 0.000 0.285 326 V C -0.214 175.725 176.094 -0.258 0.000 1.014 326 V CA -0.747 61.465 62.300 -0.146 0.000 0.831 326 V CB 1.280 33.122 31.823 0.030 0.000 1.000 326 V HN 0.852 nan 8.190 nan 0.000 0.433 327 N N 3.092 121.579 118.700 -0.356 0.000 2.238 327 N HA 0.131 4.871 4.740 -0.000 0.000 0.235 327 N C 1.125 176.479 175.510 -0.260 0.000 1.209 327 N CA 0.353 53.179 53.050 -0.374 0.000 0.879 327 N CB 1.059 39.324 38.487 -0.371 0.000 1.136 327 N HN 0.568 nan 8.380 nan 0.000 0.517 328 G N -0.707 107.990 108.800 -0.172 0.000 2.985 328 G HA2 0.461 4.421 3.960 -0.000 0.000 0.209 328 G HA3 0.461 4.421 3.960 -0.000 0.000 0.209 328 G C 0.763 175.610 174.900 -0.088 0.000 1.165 328 G CA 0.213 45.264 45.100 -0.082 0.000 0.776 328 G HN 0.712 nan 8.290 nan 0.000 0.541 329 G N 0.214 108.891 108.800 -0.204 0.000 2.548 329 G HA2 0.197 4.157 3.960 -0.000 0.000 0.208 329 G HA3 0.197 4.157 3.960 -0.000 0.000 0.208 329 G C -0.738 174.139 174.900 -0.038 0.000 1.308 329 G CA 0.042 45.085 45.100 -0.095 0.000 0.924 329 G HN 1.004 nan 8.290 nan 0.000 0.540 330 D N -1.805 118.616 120.400 0.035 0.000 2.592 330 D HA 0.627 5.267 4.640 -0.000 0.000 0.263 330 D C 1.313 177.590 176.300 -0.039 0.000 1.132 330 D CA -0.817 53.157 54.000 -0.043 0.000 0.996 330 D CB 0.759 41.507 40.800 -0.088 0.000 1.442 330 D HN 0.472 nan 8.370 nan 0.000 0.486 331 L N -0.486 120.683 121.223 -0.089 0.000 2.376 331 L HA -0.026 4.314 4.340 -0.000 0.000 0.219 331 L C 2.044 178.915 176.870 0.002 0.000 1.133 331 L CA 0.645 55.441 54.840 -0.073 0.000 0.816 331 L CB -0.331 41.648 42.059 -0.132 0.000 0.933 331 L HN 0.530 nan 8.230 nan 0.000 0.449 332 M N -0.098 119.474 119.600 -0.046 0.000 2.077 332 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 332 M C 1.924 178.248 176.300 0.041 0.000 1.070 332 M CA 2.029 57.301 55.300 -0.047 0.000 1.125 332 M CB -0.478 32.027 32.600 -0.159 0.000 1.339 332 M HN -0.017 nan 8.290 nan 0.000 0.409 333 F N -0.191 119.774 119.950 0.026 0.000 2.126 333 F HA -0.182 4.345 4.527 0.000 0.000 0.299 333 F C 2.607 178.415 175.800 0.014 0.000 1.096 333 F CA 1.850 59.863 58.000 0.021 0.000 1.255 333 F CB -1.656 37.357 39.000 0.021 0.000 0.997 333 F HN 0.386 nan 8.300 nan 0.000 0.479 334 H N -0.418 118.697 119.070 0.076 0.000 2.290 334 H HA -0.192 4.364 4.556 -0.001 0.000 0.298 334 H C 2.249 177.532 175.328 -0.075 0.000 1.087 334 H CA 2.180 58.173 56.048 -0.091 0.000 1.291 334 H CB -0.150 29.487 29.762 -0.208 0.000 1.369 334 H HN -0.076 nan 8.280 nan 0.000 0.492 335 M N 0.332 119.917 119.600 -0.024 0.000 2.213 335 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 335 M C 2.078 178.346 176.300 -0.054 0.000 1.062 335 M CA 1.437 56.694 55.300 -0.071 0.000 1.105 335 M CB -0.890 31.712 32.600 0.003 0.000 1.385 335 M HN 0.490 nan 8.290 nan 0.000 0.417 336 Q N -0.894 118.914 119.800 0.014 0.000 2.167 336 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 336 Q C 2.179 178.174 176.000 -0.007 0.000 0.970 336 Q CA 1.212 57.036 55.803 0.035 0.000 0.855 336 Q CB -0.162 28.648 28.738 0.119 0.000 0.911 336 Q HN 0.324 nan 8.270 nan 0.000 0.438 337 R N 0.508 120.982 120.500 -0.044 0.000 2.066 337 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 337 R C 1.963 178.182 176.300 -0.135 0.000 1.122 337 R CA 1.328 57.381 56.100 -0.078 0.000 0.974 337 R CB 0.052 30.309 30.300 -0.071 0.000 0.871 337 R HN 0.074 nan 8.270 nan 0.000 0.435 338 Q N 0.151 119.796 119.800 -0.259 0.000 2.331 338 Q HA 0.110 4.450 4.340 -0.000 0.000 0.203 338 Q C 0.491 176.395 176.000 -0.161 0.000 0.944 338 Q CA 0.485 56.128 55.803 -0.266 0.000 0.892 338 Q CB 0.332 28.779 28.738 -0.486 0.000 0.983 338 Q HN 0.239 nan 8.270 nan 0.000 0.482 339 R N -0.571 119.854 120.500 -0.125 0.000 2.902 339 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 339 R C 0.477 176.736 176.300 -0.067 0.000 0.777 339 R CA 2.005 58.061 56.100 -0.074 0.000 1.747 339 R CB -1.322 28.943 30.300 -0.059 0.000 1.248 339 R HN 0.356 nan 8.270 nan 0.000 0.577 340 K N 0.332 120.681 120.400 -0.086 0.000 2.580 340 K HA 0.430 4.750 4.320 -0.000 0.000 0.258 340 K C -1.234 175.315 176.600 -0.086 0.000 0.936 340 K CA -0.449 55.796 56.287 -0.070 0.000 0.852 340 K CB 1.197 33.657 32.500 -0.067 0.000 1.329 340 K HN 0.012 nan 8.250 nan 0.000 0.430 341 L N 4.216 125.409 121.223 -0.051 0.000 2.322 341 L HA 0.529 4.869 4.340 -0.000 0.000 0.279 341 L C -2.073 174.750 176.870 -0.078 0.000 1.036 341 L CA -2.347 52.459 54.840 -0.055 0.000 0.807 341 L CB 1.261 43.385 42.059 0.108 0.000 1.226 341 L HN 0.514 nan 8.230 nan 0.000 0.433 342 P HA 0.003 nan 4.420 nan 0.000 0.266 342 P C 0.288 177.599 177.300 0.018 0.000 1.193 342 P CA -0.036 62.987 63.100 -0.129 0.000 0.770 342 P CB 0.561 32.105 31.700 -0.260 0.000 0.836 343 E N 1.392 121.618 120.200 0.043 0.000 2.070 343 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 343 E C 1.573 178.228 176.600 0.091 0.000 1.004 343 E CA 1.384 57.851 56.400 0.112 0.000 0.805 343 E CB -0.133 29.628 29.700 0.103 0.000 0.744 343 E HN 0.546 nan 8.360 nan 0.000 0.451 344 E N 0.808 121.039 120.200 0.051 0.000 2.118 344 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 344 E C 1.738 178.404 176.600 0.109 0.000 0.992 344 E CA 1.526 57.949 56.400 0.037 0.000 0.804 344 E CB -0.203 29.524 29.700 0.045 0.000 0.741 344 E HN 0.479 nan 8.360 nan 0.000 0.458 345 H N -1.084 117.970 119.070 -0.027 0.000 2.326 345 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 345 H C 1.857 177.173 175.328 -0.020 0.000 1.081 345 H CA 0.896 56.896 56.048 -0.080 0.000 1.334 345 H CB 0.039 29.818 29.762 0.027 0.000 1.385 345 H HN 0.334 nan 8.280 nan 0.000 0.504 346 A N 1.353 124.352 122.820 0.299 0.000 1.969 346 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 346 A C 2.350 180.166 177.584 0.387 0.000 1.169 346 A CA 1.274 53.533 52.037 0.370 0.000 0.635 346 A CB -0.477 18.716 19.000 0.321 0.000 0.810 346 A HN 0.311 nan 8.150 nan 0.000 0.445 347 R N -1.482 119.198 120.500 0.301 0.000 2.066 347 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 347 R C 1.973 178.423 176.300 0.250 0.000 1.131 347 R CA 1.802 58.061 56.100 0.265 0.000 0.955 347 R CB -0.506 29.676 30.300 -0.196 0.000 0.851 347 R HN 0.470 nan 8.270 nan 0.000 0.432 348 F N 0.663 120.569 119.950 -0.075 0.000 2.069 348 F HA -0.285 4.242 4.527 -0.000 0.000 0.298 348 F C 1.597 177.321 175.800 -0.127 0.000 1.113 348 F CA 1.716 59.595 58.000 -0.202 0.000 1.214 348 F CB -0.464 38.279 39.000 -0.428 0.000 0.978 348 F HN 0.026 nan 8.300 nan 0.000 0.474 349 Y N 0.559 121.013 120.300 0.257 0.000 2.145 349 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 349 Y C 2.875 178.808 175.900 0.054 0.000 1.145 349 Y CA 1.326 59.490 58.100 0.107 0.000 1.148 349 Y CB -1.535 37.039 38.460 0.189 0.000 0.981 349 Y HN 0.041 nan 8.280 nan 0.000 0.507 350 S N 0.034 115.952 115.700 0.363 0.000 2.370 350 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 350 S C 2.361 177.166 174.600 0.342 0.000 1.033 350 S CA 1.181 59.631 58.200 0.417 0.000 1.011 350 S CB -0.790 62.814 63.200 0.673 0.000 0.852 350 S HN 0.523 nan 8.310 nan 0.000 0.457 351 A N 1.558 124.516 122.820 0.229 0.000 1.902 351 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 351 A C 2.063 179.671 177.584 0.039 0.000 1.181 351 A CA 1.355 53.401 52.037 0.016 0.000 0.623 351 A CB -0.493 18.254 19.000 -0.421 0.000 0.818 351 A HN 0.530 nan 8.150 nan 0.000 0.443 352 E N -0.497 119.546 120.200 -0.262 0.000 2.106 352 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 352 E C 1.886 178.350 176.600 -0.227 0.000 0.984 352 E CA 1.097 57.159 56.400 -0.564 0.000 0.806 352 E CB -0.241 28.761 29.700 -1.164 0.000 0.750 352 E HN 0.704 nan 8.360 nan 0.000 0.458 353 I N 0.860 121.398 120.570 -0.053 0.000 2.252 353 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 353 I C 2.390 178.582 176.117 0.125 0.000 1.102 353 I CA 0.668 61.985 61.300 0.029 0.000 1.385 353 I CB -0.100 37.936 38.000 0.060 0.000 1.064 353 I HN -0.031 nan 8.210 nan 0.000 0.414 354 S N 0.942 116.825 115.700 0.305 0.000 2.370 354 S HA -0.162 4.308 4.470 -0.000 0.000 0.226 354 S C 1.998 176.890 174.600 0.486 0.000 1.033 354 S CA 1.358 59.907 58.200 0.581 0.000 1.011 354 S CB -0.391 63.189 63.200 0.633 0.000 0.852 354 S HN 0.331 nan 8.310 nan 0.000 0.457 355 L N 0.955 122.439 121.223 0.435 0.000 2.046 355 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 355 L C 2.784 179.751 176.870 0.161 0.000 1.077 355 L CA 1.177 56.235 54.840 0.364 0.000 0.747 355 L CB -0.675 41.738 42.059 0.589 0.000 0.896 355 L HN 0.325 nan 8.230 nan 0.000 0.432 356 A N 0.125 123.039 122.820 0.157 0.000 1.877 356 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 356 A C 2.241 179.627 177.584 -0.330 0.000 1.186 356 A CA 1.519 53.476 52.037 -0.133 0.000 0.620 356 A CB -0.737 18.247 19.000 -0.027 0.000 0.822 356 A HN 0.353 nan 8.150 nan 0.000 0.443 357 L N -0.638 120.373 121.223 -0.353 0.000 2.056 357 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 357 L C 2.529 178.831 176.870 -0.946 0.000 1.078 357 L CA 1.662 56.072 54.840 -0.717 0.000 0.749 357 L CB -0.602 40.939 42.059 -0.865 0.000 0.901 357 L HN 0.540 nan 8.230 nan 0.000 0.433 358 N N -0.327 118.090 118.700 -0.471 0.000 2.166 358 N HA -0.278 4.462 4.740 -0.000 0.000 0.186 358 N C 1.887 177.130 175.510 -0.444 0.000 1.019 358 N CA 1.282 54.079 53.050 -0.423 0.000 0.856 358 N CB -0.223 37.766 38.487 -0.830 0.000 0.993 358 N HN 0.340 nan 8.380 nan 0.000 0.426 359 Y N 0.079 120.076 120.300 -0.505 0.000 2.163 359 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 359 Y C 1.790 177.439 175.900 -0.417 0.000 1.136 359 Y CA 1.068 58.909 58.100 -0.432 0.000 1.147 359 Y CB -0.390 37.730 38.460 -0.567 0.000 0.987 359 Y HN 0.030 nan 8.280 nan 0.000 0.509 360 L N 0.668 121.647 121.223 -0.406 0.000 1.971 360 L HA -0.317 4.023 4.340 -0.000 0.000 0.215 360 L C 2.443 179.062 176.870 -0.417 0.000 1.072 360 L CA 2.369 56.962 54.840 -0.412 0.000 0.758 360 L CB -1.691 40.134 42.059 -0.389 0.000 0.889 360 L HN 0.430 nan 8.230 nan 0.000 0.433 361 H N -1.225 117.500 119.070 -0.575 0.000 2.352 361 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 361 H C 1.880 176.715 175.328 -0.823 0.000 1.097 361 H CA 0.886 56.272 56.048 -1.104 0.000 1.311 361 H CB 0.168 29.199 29.762 -1.218 0.000 1.377 361 H HN 0.342 nan 8.280 nan 0.000 0.504 362 E N 0.591 120.530 120.200 -0.435 0.000 2.333 362 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 362 E C 1.533 177.945 176.600 -0.314 0.000 1.007 362 E CA 0.544 56.746 56.400 -0.330 0.000 0.845 362 E CB 0.150 29.658 29.700 -0.320 0.000 0.766 362 E HN 0.417 nan 8.360 nan 0.000 0.507 363 R N -0.662 119.611 120.500 -0.378 0.000 2.362 363 R HA 0.146 4.485 4.340 -0.000 0.000 0.227 363 R C 1.048 177.262 176.300 -0.142 0.000 0.905 363 R CA 0.493 56.416 56.100 -0.296 0.000 1.067 363 R CB 0.500 30.555 30.300 -0.408 0.000 1.078 363 R HN 0.203 nan 8.270 nan 0.000 0.516 364 G N 1.473 110.237 108.800 -0.061 0.000 2.131 364 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.223 364 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.223 364 G C -0.007 175.011 174.900 0.196 0.000 0.990 364 G CA -0.229 44.949 45.100 0.131 0.000 0.671 364 G HN 0.261 nan 8.290 nan 0.000 0.521 365 I N 1.163 121.822 120.570 0.147 0.000 2.406 365 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 365 I C 0.526 176.858 176.117 0.358 0.000 0.999 365 I CA -1.127 60.268 61.300 0.159 0.000 1.124 365 I CB 1.556 39.544 38.000 -0.019 0.000 1.289 365 I HN 0.013 nan 8.210 nan 0.000 0.441 366 I N 5.888 126.672 120.570 0.357 0.000 2.342 366 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 366 I C 0.506 176.788 176.117 0.276 0.000 1.010 366 I CA -0.428 61.095 61.300 0.371 0.000 1.308 366 I CB 0.946 39.101 38.000 0.258 0.000 1.400 366 I HN 0.618 nan 8.210 nan 0.000 0.488 367 Y N 6.524 126.890 120.300 0.110 0.000 2.130 367 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 367 Y C 1.789 177.713 175.900 0.041 0.000 1.124 367 Y CA 1.242 59.364 58.100 0.038 0.000 1.118 367 Y CB 0.047 38.495 38.460 -0.021 0.000 0.994 367 Y HN 0.591 nan 8.280 nan 0.000 0.497 368 R N -0.945 119.532 120.500 -0.039 0.000 3.922 368 R HA -0.231 4.109 4.340 -0.000 0.000 0.447 368 R C -0.322 175.797 176.300 -0.301 0.000 1.035 368 R CA 1.259 57.281 56.100 -0.130 0.000 1.289 368 R CB -1.944 28.336 30.300 -0.034 0.000 1.906 368 R HN 0.374 nan 8.270 nan 0.000 0.540 369 D N 0.371 120.368 120.400 -0.673 0.000 2.819 369 D HA 0.159 4.799 4.640 -0.000 0.000 0.326 369 D C -0.946 174.941 176.300 -0.689 0.000 1.408 369 D CA -0.382 53.248 54.000 -0.617 0.000 0.811 369 D CB 0.374 40.871 40.800 -0.504 0.000 1.148 369 D HN 0.026 nan 8.370 nan 0.000 0.457 370 L N 2.264 123.202 121.223 -0.475 0.000 2.433 370 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 370 L C -0.119 176.430 176.870 -0.534 0.000 1.128 370 L CA 0.666 55.400 54.840 -0.177 0.000 0.875 370 L CB -0.230 41.866 42.059 0.061 0.000 1.171 370 L HN 0.133 nan 8.230 nan 0.000 0.463 371 K N 2.988 123.064 120.400 -0.540 0.000 2.579 371 K HA 0.294 4.614 4.320 -0.000 0.000 0.284 371 K C 0.075 176.475 176.600 -0.333 0.000 0.990 371 K CA -0.965 54.757 56.287 -0.942 0.000 0.880 371 K CB 0.683 32.624 32.500 -0.932 0.000 1.488 371 K HN 0.384 nan 8.250 nan 0.000 0.425 372 L N 0.714 121.851 121.223 -0.144 0.000 2.043 372 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 372 L C 1.361 178.186 176.870 -0.074 0.000 1.075 372 L CA 2.422 57.243 54.840 -0.033 0.000 0.752 372 L CB -0.682 41.410 42.059 0.055 0.000 0.891 372 L HN 0.824 nan 8.230 nan 0.000 0.432 373 D N -2.516 117.831 120.400 -0.090 0.000 2.349 373 D HA -0.110 4.530 4.640 -0.000 0.000 0.224 373 D C 1.360 177.607 176.300 -0.089 0.000 1.029 373 D CA 0.283 54.214 54.000 -0.115 0.000 0.879 373 D CB -0.299 40.415 40.800 -0.144 0.000 0.906 373 D HN 0.148 nan 8.370 nan 0.000 0.528 374 N N -0.097 118.555 118.700 -0.080 0.000 2.336 374 N HA 0.058 4.798 4.740 -0.000 0.000 0.189 374 N C -0.634 174.877 175.510 0.003 0.000 1.113 374 N CA 0.103 53.133 53.050 -0.033 0.000 0.858 374 N CB 0.879 39.354 38.487 -0.021 0.000 0.970 374 N HN 0.098 nan 8.380 nan 0.000 0.471 375 V N 2.670 122.566 119.914 -0.030 0.000 2.294 375 V HA 0.309 4.429 4.120 -0.000 0.000 0.272 375 V C 0.321 176.386 176.094 -0.049 0.000 1.027 375 V CA -0.615 61.667 62.300 -0.031 0.000 0.823 375 V CB 0.880 32.673 31.823 -0.051 0.000 1.030 375 V HN 0.024 nan 8.190 nan 0.000 0.457 376 L N 5.216 126.428 121.223 -0.018 0.000 2.418 376 L HA 0.517 4.857 4.340 -0.000 0.000 0.265 376 L C -0.228 176.633 176.870 -0.015 0.000 1.143 376 L CA -0.451 54.379 54.840 -0.016 0.000 0.809 376 L CB 0.936 43.007 42.059 0.020 0.000 1.124 376 L HN 0.394 nan 8.230 nan 0.000 0.456 377 L N 1.485 122.687 121.223 -0.033 0.000 2.309 377 L HA 0.297 4.637 4.340 -0.000 0.000 0.282 377 L C -0.130 176.756 176.870 0.027 0.000 1.036 377 L CA -0.859 53.984 54.840 0.005 0.000 0.806 377 L CB 1.409 43.450 42.059 -0.031 0.000 1.220 377 L HN 0.628 nan 8.230 nan 0.000 0.429 378 D N 0.369 120.824 120.400 0.092 0.000 2.433 378 D HA 0.064 4.704 4.640 -0.000 0.000 0.255 378 D C 1.072 177.408 176.300 0.061 0.000 1.226 378 D CA -0.322 53.724 54.000 0.077 0.000 1.015 378 D CB 0.699 41.584 40.800 0.141 0.000 1.091 378 D HN 0.478 nan 8.370 nan 0.000 0.527 379 S N -1.026 114.701 115.700 0.044 0.000 2.469 379 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 379 S C 1.134 175.751 174.600 0.029 0.000 0.998 379 S CA 0.551 58.767 58.200 0.026 0.000 0.957 379 S CB -0.338 62.881 63.200 0.032 0.000 0.764 379 S HN 0.499 nan 8.310 nan 0.000 0.514 380 E N 0.785 121.027 120.200 0.070 0.000 2.400 380 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 380 E C 1.486 178.065 176.600 -0.036 0.000 1.012 380 E CA 0.692 57.117 56.400 0.042 0.000 0.875 380 E CB 0.089 29.878 29.700 0.148 0.000 0.859 380 E HN 0.685 nan 8.360 nan 0.000 0.498 381 G N 1.196 110.012 108.800 0.027 0.000 2.184 381 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 381 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 381 G C 0.157 175.131 174.900 0.123 0.000 0.995 381 G CA -0.348 44.776 45.100 0.040 0.000 0.651 381 G HN 0.248 nan 8.290 nan 0.000 0.511 382 H N 0.308 119.551 119.070 0.288 0.000 2.615 382 H HA 0.504 5.060 4.556 -0.001 0.000 0.363 382 H C 1.147 176.628 175.328 0.255 0.000 1.148 382 H CA 0.732 56.999 56.048 0.366 0.000 1.401 382 H CB 1.311 31.308 29.762 0.392 0.000 1.461 382 H HN 0.573 nan 8.280 nan 0.000 0.588 383 I N -0.743 119.999 120.570 0.287 0.000 2.713 383 I HA 0.356 4.525 4.170 -0.000 0.000 0.300 383 I C -0.303 175.947 176.117 0.222 0.000 1.009 383 I CA -0.285 61.105 61.300 0.149 0.000 1.305 383 I CB 0.854 38.871 38.000 0.029 0.000 1.430 383 I HN 0.261 nan 8.210 nan 0.000 0.546 384 K N 4.689 125.179 120.400 0.151 0.000 2.565 384 K HA 0.437 4.757 4.320 -0.000 0.000 0.249 384 K C -1.571 175.078 176.600 0.081 0.000 0.958 384 K CA -0.892 55.493 56.287 0.165 0.000 0.806 384 K CB 1.933 34.530 32.500 0.162 0.000 1.194 384 K HN 0.427 nan 8.250 nan 0.000 0.434 385 L N 1.800 123.055 121.223 0.053 0.000 2.453 385 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 385 L C 0.815 177.672 176.870 -0.022 0.000 1.182 385 L CA 0.852 55.675 54.840 -0.028 0.000 0.858 385 L CB 0.995 42.910 42.059 -0.240 0.000 1.120 385 L HN 0.652 nan 8.230 nan 0.000 0.474 386 T N 1.435 115.955 114.554 -0.056 0.000 2.864 386 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 386 T C -1.238 173.267 174.700 -0.325 0.000 1.082 386 T CA -0.485 61.447 62.100 -0.279 0.000 1.009 386 T CB 0.913 69.702 68.868 -0.132 0.000 1.234 386 T HN 0.699 nan 8.240 nan 0.000 0.526 387 D N 0.930 120.993 120.400 -0.561 0.000 3.830 387 D HA -0.162 4.478 4.640 -0.000 0.000 0.247 387 D C -0.416 175.748 176.300 -0.227 0.000 1.073 387 D CA 0.668 54.466 54.000 -0.336 0.000 1.116 387 D CB -1.174 39.552 40.800 -0.124 0.000 0.909 387 D HN 0.699 nan 8.370 nan 0.000 0.418 388 Y N 0.083 120.298 120.300 -0.143 0.000 2.470 388 Y HA 0.275 4.825 4.550 -0.000 0.000 0.284 388 Y C 2.371 178.172 175.900 -0.165 0.000 1.188 388 Y CA -0.137 57.873 58.100 -0.150 0.000 1.269 388 Y CB 0.678 38.919 38.460 -0.365 0.000 1.094 388 Y HN 0.401 nan 8.280 nan 0.000 0.518 389 G N 0.286 109.103 108.800 0.028 0.000 2.498 389 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 389 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 389 G C 1.326 176.379 174.900 0.254 0.000 1.119 389 G CA 0.632 45.797 45.100 0.107 0.000 0.766 389 G HN 0.361 nan 8.290 nan 0.000 0.552 390 M N 0.084 119.756 119.600 0.120 0.000 2.371 390 M HA 0.358 4.838 4.480 -0.000 0.000 0.246 390 M C 0.767 177.104 176.300 0.062 0.000 1.103 390 M CA -0.346 55.007 55.300 0.088 0.000 1.010 390 M CB 0.106 32.692 32.600 -0.023 0.000 1.457 390 M HN 0.009 nan 8.290 nan 0.000 0.486 391 C N 1.917 121.252 119.300 0.058 0.000 2.703 391 C HA 0.184 4.643 4.460 -0.000 0.000 0.411 391 C C 0.611 175.638 174.990 0.061 0.000 1.290 391 C CA -0.288 58.774 59.018 0.073 0.000 2.054 391 C CB -0.220 27.556 27.740 0.059 0.000 2.732 391 C HN 0.332 nan 8.230 nan 0.000 0.650 392 K N 2.120 122.566 120.400 0.077 0.000 2.206 392 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 392 K C -0.276 176.356 176.600 0.053 0.000 0.967 392 K CA -0.086 56.231 56.287 0.050 0.000 0.844 392 K CB 0.744 33.261 32.500 0.027 0.000 1.099 392 K HN 0.789 nan 8.250 nan 0.000 0.441 393 E N 2.226 122.445 120.200 0.031 0.000 2.299 393 E HA 0.663 5.013 4.350 -0.000 0.000 0.260 393 E C 0.252 176.863 176.600 0.019 0.000 0.944 393 E CA -0.886 55.531 56.400 0.028 0.000 0.815 393 E CB 1.382 31.094 29.700 0.020 0.000 1.252 393 E HN 0.580 nan 8.360 nan 0.000 0.418 394 G N -0.046 108.760 108.800 0.009 0.000 2.157 394 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 394 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 394 G C -0.371 174.529 174.900 -0.001 0.000 0.979 394 G CA 0.169 45.265 45.100 -0.007 0.000 0.650 394 G HN 0.459 nan 8.290 nan 0.000 0.529 395 L N 1.557 122.795 121.223 0.026 0.000 2.319 395 L HA 0.627 4.967 4.340 -0.000 0.000 0.280 395 L C 1.074 177.975 176.870 0.053 0.000 1.099 395 L CA -0.547 54.296 54.840 0.005 0.000 0.828 395 L CB 0.470 42.504 42.059 -0.042 0.000 1.150 395 L HN 0.257 nan 8.230 nan 0.000 0.442 396 R N 5.409 125.914 120.500 0.008 0.000 2.594 396 R HA 0.255 4.595 4.340 -0.000 0.000 0.272 396 R C -2.175 174.159 176.300 0.056 0.000 1.074 396 R CA -1.581 54.537 56.100 0.030 0.000 1.105 396 R CB -0.092 30.207 30.300 -0.002 0.000 1.008 396 R HN 0.481 nan 8.270 nan 0.000 0.472 397 P HA -0.054 nan 4.420 nan 0.000 0.262 397 P C 0.556 177.886 177.300 0.050 0.000 1.182 397 P CA 0.753 63.953 63.100 0.167 0.000 0.761 397 P CB 0.500 32.289 31.700 0.148 0.000 0.795 398 G N 1.748 110.545 108.800 -0.004 0.000 2.179 398 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 398 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 398 G C -0.011 174.832 174.900 -0.095 0.000 0.977 398 G CA -0.067 45.003 45.100 -0.051 0.000 0.641 398 G HN 0.511 nan 8.290 nan 0.000 0.533 399 D N 0.676 121.003 120.400 -0.122 0.000 2.354 399 D HA 0.650 5.290 4.640 -0.000 0.000 0.247 399 D C 1.019 177.182 176.300 -0.229 0.000 1.138 399 D CA 0.957 54.871 54.000 -0.144 0.000 0.958 399 D CB 1.283 42.014 40.800 -0.115 0.000 1.144 399 D HN 0.508 nan 8.370 nan 0.000 0.458 400 T N -3.058 111.365 114.554 -0.217 0.000 2.887 400 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 400 T C -0.214 174.298 174.700 -0.314 0.000 1.087 400 T CA -0.753 61.175 62.100 -0.286 0.000 1.009 400 T CB 1.986 70.716 68.868 -0.230 0.000 1.203 400 T HN 0.236 nan 8.240 nan 0.000 0.518 401 T N -0.352 113.913 114.554 -0.482 0.000 2.778 401 T HA 0.816 5.166 4.350 -0.000 0.000 0.293 401 T C -1.094 173.192 174.700 -0.689 0.000 1.144 401 T CA -0.048 61.763 62.100 -0.481 0.000 1.010 401 T CB 1.399 70.016 68.868 -0.418 0.000 1.325 401 T HN 1.371 nan 8.240 nan 0.000 0.515 405 C N 5.117 124.079 119.300 -0.563 0.000 3.135 405 C HA 0.810 5.270 4.460 -0.000 0.000 0.428 405 C C -0.180 174.602 174.990 -0.346 0.000 0.972 405 C CA 0.628 59.491 59.018 -0.257 0.000 1.218 405 C CB 0.478 28.169 27.740 -0.083 0.000 1.595 405 C HN 2.046 nan 8.230 nan 0.000 0.576 406 G N 3.663 112.351 108.800 -0.187 0.000 2.315 406 G HA2 0.295 4.255 3.960 -0.000 0.000 0.296 406 G HA3 0.295 4.255 3.960 -0.000 0.000 0.296 406 G C -0.840 174.039 174.900 -0.035 0.000 1.289 406 G CA -0.006 45.017 45.100 -0.127 0.000 0.996 406 G HN 0.900 nan 8.290 nan 0.000 0.487 407 T N 2.836 117.407 114.554 0.028 0.000 2.767 407 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 407 T C -1.353 173.466 174.700 0.199 0.000 0.973 407 T CA -0.717 61.458 62.100 0.125 0.000 0.996 407 T CB 2.003 70.970 68.868 0.165 0.000 0.927 407 T HN 0.252 nan 8.240 nan 0.000 0.456 408 P HA -0.175 nan 4.420 nan 0.000 0.215 408 P C 1.503 178.911 177.300 0.181 0.000 1.163 408 P CA 1.001 64.252 63.100 0.253 0.000 0.894 408 P CB 0.144 31.908 31.700 0.107 0.000 0.791 409 N N -2.016 116.741 118.700 0.094 0.000 2.272 409 N HA -0.196 4.544 4.740 -0.000 0.000 0.185 409 N C 1.093 176.587 175.510 -0.027 0.000 1.014 409 N CA 1.305 54.346 53.050 -0.016 0.000 0.870 409 N CB -0.487 37.894 38.487 -0.176 0.000 0.975 409 N HN 0.211 nan 8.380 nan 0.000 0.433 410 Y N -0.576 119.845 120.300 0.203 0.000 2.444 410 Y HA 0.384 4.934 4.550 -0.000 0.000 0.249 410 Y C 0.230 176.288 175.900 0.262 0.000 1.134 410 Y CA -0.557 57.689 58.100 0.243 0.000 1.261 410 Y CB 0.397 38.932 38.460 0.126 0.000 1.143 410 Y HN -0.044 nan 8.280 nan 0.000 0.523 411 I N 1.299 122.008 120.570 0.231 0.000 2.618 411 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 411 I C 0.588 176.598 176.117 -0.177 0.000 1.146 411 I CA -0.390 60.896 61.300 -0.024 0.000 1.425 411 I CB 0.597 38.492 38.000 -0.176 0.000 1.383 411 I HN 0.064 nan 8.210 nan 0.000 0.562 412 A N 9.345 131.916 122.820 -0.415 0.000 2.354 412 A HA 0.419 4.739 4.320 -0.000 0.000 0.269 412 A C -1.395 175.718 177.584 -0.785 0.000 1.109 412 A CA -1.392 50.093 52.037 -0.921 0.000 0.800 412 A CB 0.123 18.751 19.000 -0.621 0.000 1.045 412 A HN 0.576 nan 8.150 nan 0.000 0.489 413 P HA -0.198 nan 4.420 nan 0.000 0.216 413 P C 0.725 177.798 177.300 -0.377 0.000 1.150 413 P CA 1.531 64.284 63.100 -0.579 0.000 0.837 413 P CB 0.170 31.524 31.700 -0.578 0.000 0.786 414 E N 0.298 120.285 120.200 -0.354 0.000 2.065 414 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 414 E C 2.212 178.701 176.600 -0.185 0.000 1.016 414 E CA 1.290 57.567 56.400 -0.205 0.000 0.818 414 E CB -1.160 28.451 29.700 -0.149 0.000 0.749 414 E HN 0.296 nan 8.360 nan 0.000 0.453 415 I N 0.400 120.779 120.570 -0.319 0.000 2.208 415 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 415 I C 2.152 178.208 176.117 -0.102 0.000 1.097 415 I CA 1.091 62.216 61.300 -0.292 0.000 1.363 415 I CB -0.368 37.270 38.000 -0.604 0.000 1.051 415 I HN 0.113 nan 8.210 nan 0.000 0.413 416 L N 0.127 121.234 121.223 -0.193 0.000 2.291 416 L HA -0.100 4.239 4.340 -0.000 0.000 0.214 416 L C 2.258 179.065 176.870 -0.105 0.000 1.120 416 L CA 0.938 55.696 54.840 -0.138 0.000 0.799 416 L CB -0.456 41.441 42.059 -0.271 0.000 0.925 416 L HN 0.175 nan 8.230 nan 0.000 0.446 417 R N -0.049 120.390 120.500 -0.102 0.000 2.317 417 R HA 0.134 4.473 4.340 -0.000 0.000 0.208 417 R C 1.248 177.522 176.300 -0.044 0.000 0.914 417 R CA 0.556 56.611 56.100 -0.076 0.000 1.060 417 R CB 0.314 30.566 30.300 -0.081 0.000 1.015 417 R HN 0.400 nan 8.270 nan 0.000 0.498 418 G N 1.626 110.419 108.800 -0.012 0.000 2.148 418 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 418 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 418 G C -0.225 174.694 174.900 0.032 0.000 0.981 418 G CA 0.074 45.184 45.100 0.016 0.000 0.670 418 G HN 0.405 nan 8.290 nan 0.000 0.528 419 E N 0.865 121.085 120.200 0.033 0.000 2.349 419 E HA 0.387 4.737 4.350 -0.000 0.000 0.265 419 E C -0.367 176.288 176.600 0.092 0.000 1.064 419 E CA -0.730 55.692 56.400 0.036 0.000 0.886 419 E CB 0.688 30.395 29.700 0.011 0.000 1.036 419 E HN 0.234 nan 8.360 nan 0.000 0.413 420 D N 1.265 121.679 120.400 0.023 0.000 2.414 420 D HA 0.105 4.745 4.640 -0.000 0.000 0.242 420 D C -0.681 175.621 176.300 0.002 0.000 1.129 420 D CA 0.574 54.546 54.000 -0.048 0.000 0.885 420 D CB 0.300 41.041 40.800 -0.098 0.000 1.198 420 D HN 0.305 nan 8.370 nan 0.000 0.437 421 Y N -1.440 118.799 120.300 -0.101 0.000 2.588 421 Y HA 0.696 5.246 4.550 -0.000 0.000 0.343 421 Y C 0.039 175.833 175.900 -0.176 0.000 1.065 421 Y CA -1.188 56.841 58.100 -0.119 0.000 1.038 421 Y CB 1.094 39.488 38.460 -0.109 0.000 1.297 421 Y HN 0.329 nan 8.280 nan 0.000 0.467 422 G N 0.791 109.581 108.800 -0.017 0.000 3.135 422 G HA2 0.276 4.235 3.960 -0.000 0.000 0.159 422 G HA3 0.276 4.235 3.960 -0.000 0.000 0.159 422 G C -0.325 174.461 174.900 -0.191 0.000 1.244 422 G CA -1.103 43.821 45.100 -0.294 0.000 0.965 422 G HN 0.697 nan 8.290 nan 0.000 0.599 423 F N 1.429 121.324 119.950 -0.091 0.000 2.494 423 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 423 F C 3.056 178.768 175.800 -0.146 0.000 1.106 423 F CA 1.014 58.801 58.000 -0.356 0.000 1.452 423 F CB 0.012 38.518 39.000 -0.822 0.000 1.085 423 F HN 0.299 nan 8.300 nan 0.000 0.569 424 S N 0.460 116.276 115.700 0.194 0.000 2.402 424 S HA -0.222 4.247 4.470 -0.000 0.000 0.233 424 S C 2.109 176.864 174.600 0.259 0.000 1.030 424 S CA 1.383 59.769 58.200 0.310 0.000 1.003 424 S CB -1.405 61.929 63.200 0.223 0.000 0.813 424 S HN 0.388 nan 8.310 nan 0.000 0.477 425 V N 0.028 120.012 119.914 0.116 0.000 2.626 425 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 425 V C 1.923 178.090 176.094 0.122 0.000 1.067 425 V CA 1.925 64.251 62.300 0.044 0.000 1.081 425 V CB -0.956 30.750 31.823 -0.193 0.000 0.686 425 V HN 0.196 nan 8.190 nan 0.000 0.468 426 D N 0.150 120.583 120.400 0.055 0.000 2.117 426 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 426 D C 1.827 178.089 176.300 -0.064 0.000 0.982 426 D CA 1.871 55.849 54.000 -0.036 0.000 0.828 426 D CB -0.365 40.371 40.800 -0.105 0.000 0.967 426 D HN 0.726 nan 8.370 nan 0.000 0.464 427 W N 0.622 122.070 121.300 0.247 0.000 2.402 427 W HA -0.069 4.591 4.660 -0.000 0.000 0.286 427 W C 2.391 178.972 176.519 0.102 0.000 1.221 427 W CA -0.229 57.197 57.345 0.136 0.000 1.257 427 W CB -0.418 29.239 29.460 0.328 0.000 1.120 427 W HN 0.075 nan 8.180 nan 0.000 0.551 428 W N 1.538 122.993 121.300 0.258 0.000 2.355 428 W HA -0.252 4.408 4.660 -0.000 0.000 0.309 428 W C 2.042 178.647 176.519 0.144 0.000 1.206 428 W CA 2.443 59.905 57.345 0.195 0.000 1.284 428 W CB -0.863 28.684 29.460 0.146 0.000 1.145 428 W HN -0.087 nan 8.180 nan 0.000 0.502 429 A N 1.003 124.007 122.820 0.306 0.000 1.933 429 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 429 A C 1.969 179.606 177.584 0.089 0.000 1.175 429 A CA 1.805 53.984 52.037 0.237 0.000 0.628 429 A CB -1.169 17.952 19.000 0.201 0.000 0.814 429 A HN 0.355 nan 8.150 nan 0.000 0.444 430 L N 0.227 121.436 121.223 -0.023 0.000 2.046 430 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 430 L C 2.367 179.135 176.870 -0.169 0.000 1.077 430 L CA 2.294 57.066 54.840 -0.113 0.000 0.747 430 L CB -1.203 40.725 42.059 -0.219 0.000 0.896 430 L HN 0.296 nan 8.230 nan 0.000 0.432 431 G N -1.029 107.615 108.800 -0.259 0.000 2.446 431 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 431 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 431 G C 1.528 176.345 174.900 -0.138 0.000 1.168 431 G CA 1.193 46.208 45.100 -0.140 0.000 0.771 431 G HN 0.348 nan 8.290 nan 0.000 0.551 432 V N 0.618 120.397 119.914 -0.224 0.000 2.343 432 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 432 V C 2.704 178.812 176.094 0.023 0.000 1.051 432 V CA 1.630 63.810 62.300 -0.200 0.000 1.036 432 V CB -0.450 31.275 31.823 -0.164 0.000 0.654 432 V HN 0.354 nan 8.190 nan 0.000 0.451 433 L N -1.016 120.305 121.223 0.163 0.000 2.046 433 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 433 L C 2.401 179.359 176.870 0.148 0.000 1.077 433 L CA 1.812 56.782 54.840 0.217 0.000 0.747 433 L CB -0.183 41.984 42.059 0.179 0.000 0.896 433 L HN 0.242 nan 8.230 nan 0.000 0.432 434 M N -1.840 117.828 119.600 0.113 0.000 2.132 434 M HA -0.234 4.245 4.480 -0.000 0.000 0.263 434 M C 2.223 178.576 176.300 0.087 0.000 1.065 434 M CA 1.893 57.258 55.300 0.108 0.000 1.122 434 M CB -0.478 32.170 32.600 0.080 0.000 1.365 434 M HN 0.280 nan 8.290 nan 0.000 0.411 435 F N 1.402 121.301 119.950 -0.085 0.000 2.095 435 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 435 F C 2.184 177.928 175.800 -0.094 0.000 1.104 435 F CA 1.842 59.767 58.000 -0.124 0.000 1.232 435 F CB -0.041 38.828 39.000 -0.220 0.000 0.987 435 F HN 0.136 nan 8.300 nan 0.000 0.475 436 E N -0.030 120.318 120.200 0.247 0.000 2.058 436 E HA -0.279 4.070 4.350 -0.000 0.000 0.194 436 E C 2.250 178.896 176.600 0.078 0.000 0.997 436 E CA 1.875 58.367 56.400 0.152 0.000 0.801 436 E CB -0.240 29.534 29.700 0.123 0.000 0.746 436 E HN 0.503 nan 8.360 nan 0.000 0.450 437 M N -0.423 119.230 119.600 0.088 0.000 2.117 437 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 437 M C 2.238 178.559 176.300 0.036 0.000 1.065 437 M CA 1.447 56.801 55.300 0.091 0.000 1.114 437 M CB -0.100 32.602 32.600 0.170 0.000 1.361 437 M HN 0.175 nan 8.290 nan 0.000 0.408 438 M N -1.289 118.296 119.600 -0.024 0.000 2.486 438 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 438 M C 2.096 178.299 176.300 -0.163 0.000 1.125 438 M CA 0.771 56.023 55.300 -0.079 0.000 1.144 438 M CB -0.038 32.505 32.600 -0.095 0.000 1.353 438 M HN 0.272 nan 8.290 nan 0.000 0.466 439 A N -0.347 122.324 122.820 -0.249 0.000 2.095 439 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 439 A C 1.716 179.240 177.584 -0.100 0.000 1.162 439 A CA 0.877 52.760 52.037 -0.257 0.000 0.753 439 A CB -0.499 18.194 19.000 -0.512 0.000 0.840 439 A HN 0.557 nan 8.150 nan 0.000 0.468 440 G N -0.113 108.659 108.800 -0.048 0.000 2.168 440 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 440 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 440 G C 0.179 175.090 174.900 0.019 0.000 0.997 440 G CA 0.761 45.854 45.100 -0.011 0.000 0.708 440 G HN 1.156 nan 8.290 nan 0.000 0.520 441 R N -1.820 118.716 120.500 0.060 0.000 2.752 441 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 441 R C -0.233 176.140 176.300 0.121 0.000 1.026 441 R CA -0.252 55.895 56.100 0.077 0.000 0.901 441 R CB 0.595 30.939 30.300 0.073 0.000 1.243 441 R HN 0.569 nan 8.270 nan 0.000 0.463 442 S N 0.805 116.500 115.700 -0.007 0.000 2.564 442 S HA 0.186 4.655 4.470 -0.000 0.000 0.278 442 S C -1.415 172.924 174.600 -0.435 0.000 1.333 442 S CA -1.421 56.655 58.200 -0.206 0.000 1.048 442 S CB 0.667 63.750 63.200 -0.196 0.000 0.900 442 S HN 0.592 nan 8.310 nan 0.000 0.505 443 P HA 0.015 nan 4.420 nan 0.000 0.234 443 P C 0.165 176.904 177.300 -0.935 0.000 1.167 443 P CA 1.004 63.105 63.100 -1.666 0.000 0.763 443 P CB -0.203 30.047 31.700 -2.416 0.000 0.835 444 F N 0.412 120.191 119.950 -0.286 0.000 2.708 444 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 444 F C 1.431 177.170 175.800 -0.101 0.000 1.118 444 F CA -0.565 57.334 58.000 -0.169 0.000 1.307 444 F CB -0.188 38.722 39.000 -0.150 0.000 0.986 444 F HN -0.111 nan 8.300 nan 0.000 0.522 445 D N 0.612 121.015 120.400 0.004 0.000 2.349 445 D HA -0.111 4.528 4.640 -0.000 0.000 0.224 445 D C 1.794 178.125 176.300 0.052 0.000 1.029 445 D CA 0.324 54.340 54.000 0.027 0.000 0.879 445 D CB -0.244 40.559 40.800 0.006 0.000 0.906 445 D HN 0.354 nan 8.370 nan 0.000 0.528 446 I N 1.221 121.831 120.570 0.067 0.000 2.423 446 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 446 I C 0.730 176.923 176.117 0.126 0.000 1.151 446 I CA 0.634 61.989 61.300 0.091 0.000 1.421 446 I CB -0.060 38.003 38.000 0.105 0.000 1.079 446 I HN 0.069 nan 8.210 nan 0.000 0.431 447 V N 0.208 120.205 119.914 0.138 0.000 2.400 447 V HA 0.550 4.670 4.120 -0.000 0.000 0.263 447 V C 0.993 177.144 176.094 0.096 0.000 1.026 447 V CA 0.456 62.861 62.300 0.176 0.000 1.077 447 V CB -0.508 31.404 31.823 0.148 0.000 1.054 447 V HN 0.580 nan 8.190 nan 0.000 0.477 448 G N 2.817 111.661 108.800 0.074 0.000 2.485 448 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.181 448 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.181 448 G C 0.336 175.251 174.900 0.026 0.000 0.999 448 G CA 0.016 45.137 45.100 0.036 0.000 0.721 448 G HN 0.957 nan 8.290 nan 0.000 0.486 458 E N 1.555 121.699 120.200 -0.094 0.000 2.333 458 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 458 E C 0.502 176.813 176.600 -0.482 0.000 1.007 458 E CA 1.752 57.981 56.400 -0.284 0.000 0.845 458 E CB -0.103 29.450 29.700 -0.245 0.000 0.766 458 E HN 0.762 nan 8.360 nan 0.000 0.507 459 D N -1.027 119.285 120.400 -0.148 0.000 2.323 459 D HA -0.076 4.563 4.640 -0.000 0.000 0.209 459 D C 1.382 177.721 176.300 0.065 0.000 0.973 459 D CA 0.378 54.397 54.000 0.031 0.000 0.874 459 D CB -0.195 40.676 40.800 0.120 0.000 0.930 459 D HN 0.266 nan 8.370 nan 0.000 0.521 460 Y N 0.848 121.097 120.300 -0.085 0.000 2.286 460 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 460 Y C 1.976 177.825 175.900 -0.086 0.000 1.124 460 Y CA 0.379 58.445 58.100 -0.056 0.000 1.178 460 Y CB 0.010 38.443 38.460 -0.046 0.000 1.010 460 Y HN -0.065 nan 8.280 nan 0.000 0.536 461 L N -0.014 121.079 121.223 -0.216 0.000 1.997 461 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 461 L C 1.916 178.609 176.870 -0.297 0.000 1.074 461 L CA 2.041 56.689 54.840 -0.320 0.000 0.763 461 L CB -1.354 40.467 42.059 -0.397 0.000 0.890 461 L HN 0.223 nan 8.230 nan 0.000 0.434 462 F N -0.108 119.739 119.950 -0.170 0.000 2.134 462 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 462 F C 2.784 178.460 175.800 -0.208 0.000 1.097 462 F CA 1.590 59.487 58.000 -0.172 0.000 1.264 462 F CB -1.235 37.720 39.000 -0.074 0.000 1.001 462 F HN 0.347 nan 8.300 nan 0.000 0.479 463 Q N 0.353 120.129 119.800 -0.040 0.000 2.084 463 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 463 Q C 2.265 178.134 176.000 -0.217 0.000 0.978 463 Q CA 1.739 57.468 55.803 -0.123 0.000 0.844 463 Q CB -0.154 28.510 28.738 -0.123 0.000 0.898 463 Q HN 0.267 nan 8.270 nan 0.000 0.426 464 V N 0.946 120.635 119.914 -0.375 0.000 2.295 464 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 464 V C 2.261 178.241 176.094 -0.188 0.000 1.049 464 V CA 1.720 63.841 62.300 -0.299 0.000 1.024 464 V CB -0.442 31.182 31.823 -0.332 0.000 0.648 464 V HN 0.389 nan 8.190 nan 0.000 0.447 465 I N -0.670 119.718 120.570 -0.304 0.000 2.226 465 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 465 I C 2.293 178.326 176.117 -0.141 0.000 1.100 465 I CA 1.569 62.654 61.300 -0.357 0.000 1.374 465 I CB -0.271 37.430 38.000 -0.499 0.000 1.057 465 I HN 0.250 nan 8.210 nan 0.000 0.413 466 L N -0.136 121.008 121.223 -0.131 0.000 2.056 466 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 466 L C 2.136 178.978 176.870 -0.046 0.000 1.078 466 L CA 1.558 56.339 54.840 -0.099 0.000 0.749 466 L CB -0.238 41.768 42.059 -0.088 0.000 0.901 466 L HN 0.252 nan 8.230 nan 0.000 0.433 467 E N -1.425 118.750 120.200 -0.041 0.000 2.399 467 E HA 0.048 4.397 4.350 -0.000 0.000 0.205 467 E C 0.493 177.100 176.600 0.011 0.000 0.906 467 E CA -0.125 56.266 56.400 -0.014 0.000 0.998 467 E CB 0.726 30.413 29.700 -0.021 0.000 1.002 467 E HN 0.108 nan 8.360 nan 0.000 0.501 468 K N 2.077 122.485 120.400 0.013 0.000 2.172 468 K HA 0.131 4.451 4.320 -0.000 0.000 0.276 468 K C -0.472 176.180 176.600 0.085 0.000 1.013 468 K CA -0.298 56.014 56.287 0.042 0.000 0.913 468 K CB 1.154 33.671 32.500 0.028 0.000 1.055 468 K HN -0.117 nan 8.250 nan 0.000 0.461 469 Q N 4.423 124.270 119.800 0.078 0.000 2.297 469 Q HA 0.101 4.441 4.340 -0.000 0.000 0.267 469 Q C -0.568 175.483 176.000 0.085 0.000 1.006 469 Q CA -0.205 55.650 55.803 0.087 0.000 0.896 469 Q CB 0.550 29.330 28.738 0.070 0.000 1.186 469 Q HN 0.558 nan 8.270 nan 0.000 0.392 470 I N 4.413 125.036 120.570 0.090 0.000 2.556 470 I HA 0.079 4.249 4.170 -0.000 0.000 0.284 470 I C 0.267 176.427 176.117 0.071 0.000 1.114 470 I CA 0.270 61.594 61.300 0.040 0.000 1.418 470 I CB 0.601 38.580 38.000 -0.036 0.000 1.394 470 I HN 0.503 nan 8.210 nan 0.000 0.552 471 R N 6.298 126.851 120.500 0.087 0.000 2.255 471 R HA 0.459 4.799 4.340 -0.000 0.000 0.326 471 R C -0.763 175.652 176.300 0.191 0.000 0.986 471 R CA -0.759 55.410 56.100 0.113 0.000 0.847 471 R CB 1.051 31.402 30.300 0.085 0.000 1.111 471 R HN 0.432 nan 8.270 nan 0.000 0.452 472 I N 4.960 125.611 120.570 0.134 0.000 2.416 472 I HA 0.183 4.352 4.170 -0.000 0.000 0.288 472 I C -1.748 174.364 176.117 -0.008 0.000 1.051 472 I CA -2.743 58.600 61.300 0.072 0.000 1.375 472 I CB 0.289 38.302 38.000 0.020 0.000 1.407 472 I HN 0.322 nan 8.210 nan 0.000 0.516 473 P HA 0.060 nan 4.420 nan 0.000 0.265 473 P C 0.971 178.233 177.300 -0.063 0.000 1.187 473 P CA -0.237 62.814 63.100 -0.081 0.000 0.766 473 P CB 0.436 32.041 31.700 -0.159 0.000 0.820 474 R N 1.424 121.903 120.500 -0.035 0.000 2.152 474 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 474 R C 1.360 177.640 176.300 -0.034 0.000 1.117 474 R CA 2.025 58.109 56.100 -0.026 0.000 0.981 474 R CB -0.993 29.298 30.300 -0.014 0.000 0.870 474 R HN 0.468 nan 8.270 nan 0.000 0.451 475 S N 0.865 116.537 115.700 -0.047 0.000 2.515 475 S HA 0.067 4.536 4.470 -0.000 0.000 0.231 475 S C 1.071 175.641 174.600 -0.050 0.000 0.987 475 S CA 0.104 58.276 58.200 -0.047 0.000 0.936 475 S CB -0.277 62.891 63.200 -0.052 0.000 0.766 475 S HN 0.215 nan 8.310 nan 0.000 0.528 476 L N 3.085 124.269 121.223 -0.064 0.000 2.371 476 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 476 L C 1.050 177.906 176.870 -0.022 0.000 1.124 476 L CA -0.593 54.213 54.840 -0.057 0.000 0.816 476 L CB 0.819 42.815 42.059 -0.104 0.000 1.129 476 L HN 0.340 nan 8.230 nan 0.000 0.448 477 S N 1.676 117.380 115.700 0.006 0.000 2.572 477 S HA 0.043 4.513 4.470 -0.000 0.000 0.267 477 S C 1.140 175.756 174.600 0.028 0.000 1.361 477 S CA -0.744 57.471 58.200 0.024 0.000 1.009 477 S CB 1.073 64.303 63.200 0.051 0.000 0.888 477 S HN 0.351 nan 8.310 nan 0.000 0.553 478 V N 2.328 122.259 119.914 0.029 0.000 2.427 478 V HA -0.134 3.985 4.120 -0.000 0.000 0.248 478 V C 2.619 178.748 176.094 0.058 0.000 1.051 478 V CA 2.092 64.410 62.300 0.031 0.000 1.048 478 V CB -1.024 30.812 31.823 0.021 0.000 0.666 478 V HN 0.880 nan 8.190 nan 0.000 0.456 479 K N 0.285 120.741 120.400 0.094 0.000 2.148 479 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 479 K C 2.291 179.019 176.600 0.213 0.000 1.050 479 K CA 1.327 57.721 56.287 0.178 0.000 0.942 479 K CB -0.355 32.263 32.500 0.195 0.000 0.724 479 K HN 0.482 nan 8.250 nan 0.000 0.446 480 A N 1.417 124.332 122.820 0.158 0.000 1.873 480 A HA -0.072 4.247 4.320 -0.000 0.000 0.215 480 A C 2.372 179.881 177.584 -0.126 0.000 1.186 480 A CA 1.667 53.671 52.037 -0.055 0.000 0.616 480 A CB -0.716 18.294 19.000 0.018 0.000 0.823 480 A HN 0.303 nan 8.150 nan 0.000 0.442 481 A N -0.614 122.180 122.820 -0.043 0.000 1.908 481 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 481 A C 2.500 180.072 177.584 -0.020 0.000 1.181 481 A CA 2.360 54.378 52.037 -0.032 0.000 0.627 481 A CB -0.968 18.029 19.000 -0.004 0.000 0.818 481 A HN 0.595 nan 8.150 nan 0.000 0.445 482 S N -1.147 114.564 115.700 0.018 0.000 2.355 482 S HA -0.112 4.358 4.470 -0.000 0.000 0.222 482 S C 1.944 176.529 174.600 -0.025 0.000 1.031 482 S CA 1.548 59.790 58.200 0.070 0.000 0.993 482 S CB -0.482 62.820 63.200 0.169 0.000 0.859 482 S HN 0.412 nan 8.310 nan 0.000 0.453 483 V N 1.544 121.326 119.914 -0.220 0.000 2.427 483 V HA -0.012 4.107 4.120 -0.000 0.000 0.248 483 V C 2.216 178.099 176.094 -0.351 0.000 1.051 483 V CA 1.686 63.591 62.300 -0.658 0.000 1.048 483 V CB -0.411 30.840 31.823 -0.953 0.000 0.666 483 V HN 0.547 nan 8.190 nan 0.000 0.456 484 L N -0.606 120.497 121.223 -0.200 0.000 2.056 484 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 484 L C 2.762 179.639 176.870 0.012 0.000 1.078 484 L CA 1.499 56.319 54.840 -0.033 0.000 0.749 484 L CB -0.675 41.375 42.059 -0.015 0.000 0.901 484 L HN 0.202 nan 8.230 nan 0.000 0.433 485 K N 0.101 120.498 120.400 -0.005 0.000 2.063 485 K HA -0.121 4.198 4.320 -0.000 0.000 0.208 485 K C 2.265 178.888 176.600 0.039 0.000 1.048 485 K CA 1.795 58.101 56.287 0.031 0.000 0.928 485 K CB -0.252 32.269 32.500 0.036 0.000 0.713 485 K HN 0.344 nan 8.250 nan 0.000 0.442 486 S N 0.556 116.238 115.700 -0.030 0.000 2.368 486 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 486 S C 2.016 176.633 174.600 0.027 0.000 1.029 486 S CA 0.868 59.041 58.200 -0.045 0.000 0.988 486 S CB -0.574 62.528 63.200 -0.163 0.000 0.838 486 S HN 0.230 nan 8.310 nan 0.000 0.462 487 F N 1.292 121.252 119.950 0.016 0.000 2.216 487 F HA 0.082 4.609 4.527 -0.000 0.000 0.300 487 F C 1.348 177.201 175.800 0.088 0.000 1.085 487 F CA 0.576 58.620 58.000 0.074 0.000 1.326 487 F CB -0.118 38.907 39.000 0.041 0.000 1.027 487 F HN 0.109 nan 8.300 nan 0.000 0.497 488 L N -0.189 121.138 121.223 0.173 0.000 2.848 488 L HA 0.104 4.444 4.340 -0.000 0.000 0.240 488 L C 0.235 177.312 176.870 0.345 0.000 1.232 488 L CA -0.388 54.446 54.840 -0.009 0.000 1.031 488 L CB -0.635 41.262 42.059 -0.271 0.000 1.338 488 L HN -0.026 nan 8.230 nan 0.000 0.509 489 N N 1.730 120.646 118.700 0.359 0.000 2.440 489 N HA -0.033 4.707 4.740 -0.000 0.000 0.265 489 N C 0.894 176.653 175.510 0.414 0.000 1.239 489 N CA 0.418 53.664 53.050 0.326 0.000 0.909 489 N CB 0.924 39.545 38.487 0.224 0.000 1.066 489 N HN 0.240 nan 8.380 nan 0.000 0.474 490 K N 1.043 121.624 120.400 0.302 0.000 2.362 490 K HA -0.110 4.210 4.320 -0.000 0.000 0.200 490 K C -0.067 176.557 176.600 0.041 0.000 1.046 490 K CA 0.587 56.948 56.287 0.123 0.000 0.952 490 K CB 0.144 32.685 32.500 0.069 0.000 0.753 490 K HN 0.479 nan 8.250 nan 0.000 0.466 491 D N 1.367 121.824 120.400 0.094 0.000 2.396 491 D HA 0.066 4.706 4.640 -0.000 0.000 0.225 491 D C -1.743 174.614 176.300 0.095 0.000 1.121 491 D CA -2.677 51.362 54.000 0.065 0.000 0.853 491 D CB 1.436 42.273 40.800 0.061 0.000 1.043 491 D HN -0.128 nan 8.370 nan 0.000 0.500 492 P HA -0.097 nan 4.420 nan 0.000 0.230 492 P C 0.833 178.201 177.300 0.113 0.000 1.158 492 P CA 0.558 63.727 63.100 0.115 0.000 0.769 492 P CB 0.569 32.312 31.700 0.072 0.000 0.807 493 K N -0.129 120.316 120.400 0.076 0.000 2.243 493 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 493 K C 1.853 178.498 176.600 0.075 0.000 1.051 493 K CA 0.865 57.187 56.287 0.058 0.000 0.970 493 K CB -0.120 32.397 32.500 0.029 0.000 0.755 493 K HN -0.019 nan 8.250 nan 0.000 0.465 494 E N 0.024 120.279 120.200 0.092 0.000 2.474 494 E HA 0.027 4.377 4.350 -0.000 0.000 0.195 494 E C -0.073 176.597 176.600 0.117 0.000 1.039 494 E CA 0.016 56.474 56.400 0.097 0.000 0.881 494 E CB 0.330 30.082 29.700 0.085 0.000 0.970 494 E HN 0.125 nan 8.360 nan 0.000 0.486 495 R N 1.447 122.039 120.500 0.154 0.000 2.442 495 R HA 0.065 4.405 4.340 -0.000 0.000 0.291 495 R C -0.006 176.384 176.300 0.150 0.000 1.069 495 R CA -0.530 55.690 56.100 0.200 0.000 1.022 495 R CB 0.332 30.816 30.300 0.306 0.000 0.976 495 R HN -0.085 nan 8.270 nan 0.000 0.443 496 L N 4.836 126.098 121.223 0.065 0.000 2.678 496 L HA -0.005 4.335 4.340 -0.000 0.000 0.285 496 L C 1.157 178.007 176.870 -0.033 0.000 1.233 496 L CA 2.373 57.150 54.840 -0.105 0.000 0.920 496 L CB 0.477 42.228 42.059 -0.514 0.000 1.176 496 L HN 0.990 nan 8.230 nan 0.000 0.495 497 G N 2.294 110.992 108.800 -0.169 0.000 2.176 497 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.232 497 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.232 497 G C 0.710 175.520 174.900 -0.149 0.000 0.986 497 G CA 0.152 44.982 45.100 -0.450 0.000 0.643 497 G HN 0.782 nan 8.290 nan 0.000 0.522 498 C N 1.109 120.463 119.300 0.089 0.000 3.183 498 C HA 0.376 4.836 4.460 -0.000 0.000 0.285 498 C C 1.028 176.123 174.990 0.175 0.000 1.313 498 C CA -0.600 58.548 59.018 0.217 0.000 1.711 498 C CB -0.760 27.131 27.740 0.251 0.000 2.135 498 C HN 0.608 nan 8.230 nan 0.000 0.651 499 H N 2.683 121.798 119.070 0.075 0.000 3.046 499 H HA 0.047 4.603 4.556 -0.000 0.000 0.303 499 H C -1.587 173.793 175.328 0.086 0.000 1.002 499 H CA -0.561 55.526 56.048 0.064 0.000 1.460 499 H CB 1.118 30.900 29.762 0.032 0.000 1.493 499 H HN 0.108 nan 8.280 nan 0.000 0.559 500 P HA -0.178 nan 4.420 nan 0.000 0.217 500 P C 0.858 178.262 177.300 0.172 0.000 1.151 500 P CA 1.531 64.650 63.100 0.032 0.000 0.849 500 P CB 0.492 32.140 31.700 -0.088 0.000 0.787 501 Q N -2.248 117.774 119.800 0.370 0.000 2.274 501 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 501 Q C 1.841 177.973 176.000 0.220 0.000 0.955 501 Q CA 1.661 57.640 55.803 0.292 0.000 0.859 501 Q CB -0.914 27.982 28.738 0.263 0.000 0.956 501 Q HN 0.268 nan 8.270 nan 0.000 0.516 502 T N -2.921 111.756 114.554 0.205 0.000 3.105 502 T HA 0.259 4.609 4.350 -0.000 0.000 0.253 502 T C 1.679 176.382 174.700 0.005 0.000 1.047 502 T CA 0.270 62.349 62.100 -0.034 0.000 0.944 502 T CB 0.226 68.928 68.868 -0.276 0.000 1.016 502 T HN 0.238 nan 8.240 nan 0.000 0.544 503 G N 1.640 110.515 108.800 0.126 0.000 2.553 503 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 503 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 503 G C 1.050 175.921 174.900 -0.048 0.000 1.195 503 G CA 0.972 46.113 45.100 0.067 0.000 0.779 503 G HN 0.482 nan 8.290 nan 0.000 0.577 504 F N 2.411 122.280 119.950 -0.135 0.000 2.234 504 F HA 0.223 4.749 4.527 -0.000 0.000 0.299 504 F C 2.749 178.383 175.800 -0.278 0.000 1.087 504 F CA 0.817 58.678 58.000 -0.231 0.000 1.340 504 F CB -0.288 38.637 39.000 -0.124 0.000 1.031 504 F HN 0.233 nan 8.300 nan 0.000 0.500 505 A N -0.152 122.526 122.820 -0.236 0.000 1.930 505 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 505 A C 1.994 179.395 177.584 -0.305 0.000 1.175 505 A CA 1.794 53.647 52.037 -0.308 0.000 0.627 505 A CB -0.836 18.075 19.000 -0.149 0.000 0.815 505 A HN 0.374 nan 8.150 nan 0.000 0.443 506 D N 0.215 120.477 120.400 -0.230 0.000 2.144 506 D HA -0.127 4.512 4.640 -0.000 0.000 0.199 506 D C 1.855 178.040 176.300 -0.191 0.000 0.984 506 D CA 1.141 55.036 54.000 -0.174 0.000 0.834 506 D CB -0.327 40.396 40.800 -0.129 0.000 0.955 506 D HN 0.540 nan 8.370 nan 0.000 0.465 507 I N 0.879 121.242 120.570 -0.346 0.000 2.179 507 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 507 I C 2.416 178.343 176.117 -0.316 0.000 1.088 507 I CA 1.137 62.231 61.300 -0.342 0.000 1.357 507 I CB -0.267 37.410 38.000 -0.538 0.000 1.051 507 I HN -0.039 nan 8.210 nan 0.000 0.409 508 Q N 0.276 119.622 119.800 -0.756 0.000 2.226 508 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 508 Q C 2.044 178.015 176.000 -0.049 0.000 0.975 508 Q CA 1.404 56.756 55.803 -0.752 0.000 0.866 508 Q CB -0.263 27.694 28.738 -1.302 0.000 0.915 508 Q HN 0.625 nan 8.270 nan 0.000 0.440 509 G N -0.642 108.117 108.800 -0.068 0.000 3.088 509 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 509 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 509 G C 0.139 175.093 174.900 0.089 0.000 1.159 509 G CA -0.361 44.753 45.100 0.024 0.000 0.760 509 G HN 0.250 nan 8.290 nan 0.000 0.550 510 H N 1.428 120.561 119.070 0.106 0.000 2.848 510 H HA 0.082 4.638 4.556 -0.000 0.000 0.341 510 H C -1.437 173.992 175.328 0.168 0.000 1.060 510 H CA -1.139 54.984 56.048 0.125 0.000 1.444 510 H CB 1.912 31.761 29.762 0.145 0.000 1.446 510 H HN -0.065 nan 8.280 nan 0.000 0.583 511 P HA -0.195 nan 4.420 nan 0.000 0.217 511 P C 1.389 178.756 177.300 0.112 0.000 1.148 511 P CA 1.138 64.179 63.100 -0.098 0.000 0.828 511 P CB -0.208 31.357 31.700 -0.226 0.000 0.783 512 F N -1.163 118.898 119.950 0.186 0.000 2.269 512 F HA -0.076 4.451 4.527 -0.000 0.000 0.301 512 F C 1.244 176.930 175.800 -0.191 0.000 1.082 512 F CA 1.274 59.248 58.000 -0.043 0.000 1.360 512 F CB -0.291 38.584 39.000 -0.209 0.000 1.041 512 F HN -0.213 nan 8.300 nan 0.000 0.512 513 F N -0.057 120.060 119.950 0.278 0.000 2.639 513 F HA 0.277 4.803 4.527 -0.000 0.000 0.300 513 F C 1.927 177.782 175.800 0.091 0.000 1.109 513 F CA -0.274 57.823 58.000 0.161 0.000 1.335 513 F CB -0.578 38.713 39.000 0.484 0.000 1.014 513 F HN -0.187 nan 8.300 nan 0.000 0.537 514 R N 1.124 121.719 120.500 0.159 0.000 2.096 514 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 514 R C 1.383 177.712 176.300 0.048 0.000 1.139 514 R CA 2.032 58.190 56.100 0.097 0.000 0.952 514 R CB -0.343 29.975 30.300 0.030 0.000 0.854 514 R HN 0.053 nan 8.270 nan 0.000 0.436 515 N N -0.143 118.544 118.700 -0.020 0.000 2.383 515 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 515 N C -0.823 174.636 175.510 -0.086 0.000 1.141 515 N CA 0.224 53.245 53.050 -0.048 0.000 0.851 515 N CB 0.519 38.965 38.487 -0.069 0.000 0.976 515 N HN 0.008 nan 8.380 nan 0.000 0.465 516 V N 1.559 121.395 119.914 -0.129 0.000 2.455 516 V HA 0.022 4.142 4.120 -0.000 0.000 0.273 516 V C 0.409 176.314 176.094 -0.315 0.000 1.045 516 V CA -0.674 61.409 62.300 -0.363 0.000 0.976 516 V CB 1.295 32.611 31.823 -0.845 0.000 0.993 516 V HN 0.069 nan 8.190 nan 0.000 0.475 517 D N 4.268 124.539 120.400 -0.215 0.000 2.380 517 D HA 0.100 4.740 4.640 -0.000 0.000 0.230 517 D C 0.404 176.652 176.300 -0.086 0.000 1.154 517 D CA -0.315 53.641 54.000 -0.074 0.000 0.859 517 D CB 0.799 41.594 40.800 -0.008 0.000 1.045 517 D HN 0.554 nan 8.370 nan 0.000 0.495 518 W N 2.444 123.770 121.300 0.043 0.000 2.465 518 W HA -0.043 4.617 4.660 -0.000 0.000 0.268 518 W C 1.829 178.395 176.519 0.079 0.000 1.242 518 W CA -0.005 57.376 57.345 0.060 0.000 1.248 518 W CB 0.233 29.724 29.460 0.052 0.000 1.118 518 W HN 0.398 nan 8.180 nan 0.000 0.587 519 D N -0.237 120.307 120.400 0.241 0.000 2.103 519 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 519 D C 2.126 178.486 176.300 0.101 0.000 0.978 519 D CA 1.401 55.495 54.000 0.155 0.000 0.829 519 D CB -0.527 40.343 40.800 0.117 0.000 0.981 519 D HN 0.206 nan 8.370 nan 0.000 0.464 520 M N -0.160 119.486 119.600 0.076 0.000 2.132 520 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 520 M C 2.243 178.586 176.300 0.073 0.000 1.065 520 M CA 0.976 56.310 55.300 0.057 0.000 1.122 520 M CB -0.145 32.480 32.600 0.042 0.000 1.365 520 M HN -0.029 nan 8.290 nan 0.000 0.411 521 M N 0.803 120.440 119.600 0.062 0.000 2.065 521 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 521 M C 1.953 178.376 176.300 0.205 0.000 1.069 521 M CA 1.961 57.310 55.300 0.081 0.000 1.110 521 M CB -0.460 32.103 32.600 -0.061 0.000 1.328 521 M HN 0.236 nan 8.290 nan 0.000 0.405 522 E N -0.782 119.535 120.200 0.195 0.000 2.204 522 E HA -0.223 4.126 4.350 -0.000 0.000 0.195 522 E C 1.462 178.003 176.600 -0.098 0.000 0.990 522 E CA 1.123 57.588 56.400 0.109 0.000 0.821 522 E CB -0.048 29.727 29.700 0.125 0.000 0.750 522 E HN 0.677 nan 8.360 nan 0.000 0.477 523 Q N -0.081 119.698 119.800 -0.035 0.000 2.280 523 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 523 Q C -0.505 175.443 176.000 -0.087 0.000 0.903 523 Q CA -0.043 55.710 55.803 -0.083 0.000 0.948 523 Q CB 0.413 29.134 28.738 -0.029 0.000 1.058 523 Q HN 0.118 nan 8.270 nan 0.000 0.493 524 K N 0.307 120.669 120.400 -0.063 0.000 3.077 524 K HA -0.264 4.056 4.320 -0.000 0.000 0.264 524 K C 0.112 176.755 176.600 0.072 0.000 1.008 524 K CA 0.591 56.837 56.287 -0.069 0.000 0.740 524 K CB -1.209 31.077 32.500 -0.357 0.000 1.273 524 K HN 0.465 nan 8.250 nan 0.000 0.477 525 Q N -0.206 119.657 119.800 0.104 0.000 2.282 525 Q HA 0.092 4.431 4.340 -0.000 0.000 0.206 525 Q C 0.194 176.273 176.000 0.132 0.000 0.878 525 Q CA 0.059 55.922 55.803 0.100 0.000 0.944 525 Q CB 0.875 29.647 28.738 0.057 0.000 1.100 525 Q HN 0.125 nan 8.270 nan 0.000 0.509 526 V N 1.917 121.955 119.914 0.207 0.000 2.406 526 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 526 V C 0.360 176.612 176.094 0.264 0.000 1.043 526 V CA -0.543 61.889 62.300 0.220 0.000 0.915 526 V CB 1.335 33.312 31.823 0.257 0.000 0.988 526 V HN -0.044 nan 8.190 nan 0.000 0.466 527 V N 8.568 128.530 119.914 0.081 0.000 2.540 527 V HA 0.090 4.210 4.120 -0.000 0.000 0.297 527 V C -1.756 174.160 176.094 -0.297 0.000 1.024 527 V CA -0.856 61.414 62.300 -0.051 0.000 1.105 527 V CB 0.516 32.291 31.823 -0.080 0.000 0.938 527 V HN 0.788 nan 8.190 nan 0.000 0.482 528 P HA 0.139 nan 4.420 nan 0.000 0.269 528 P C -1.785 175.030 177.300 -0.809 0.000 1.215 528 P CA -1.103 61.358 63.100 -1.067 0.000 0.780 528 P CB 0.092 31.354 31.700 -0.729 0.000 0.898 529 P HA 0.021 nan 4.420 nan 0.000 0.229 529 P C -0.236 176.871 177.300 -0.323 0.000 1.160 529 P CA 0.999 63.649 63.100 -0.751 0.000 0.777 529 P CB 0.241 31.137 31.700 -1.342 0.000 0.814 530 F N 0.032 119.778 119.950 -0.340 0.000 2.574 530 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 530 F C -0.767 174.969 175.800 -0.107 0.000 1.130 530 F CA -1.171 56.774 58.000 -0.092 0.000 0.936 530 F CB 1.999 41.065 39.000 0.110 0.000 1.219 530 F HN -0.475 nan 8.300 nan 0.000 0.445 531 K N 7.516 127.508 120.400 -0.681 0.000 2.293 531 K HA 0.448 4.767 4.320 -0.000 0.000 0.267 531 K C -2.765 173.436 176.600 -0.665 0.000 1.010 531 K CA -1.904 54.091 56.287 -0.487 0.000 0.875 531 K CB 1.546 33.855 32.500 -0.319 0.000 1.106 531 K HN 0.369 nan 8.250 nan 0.000 0.450 532 P HA 0.028 nan 4.420 nan 0.000 0.266 532 P C -0.781 176.453 177.300 -0.111 0.000 1.195 532 P CA -0.027 63.033 63.100 -0.065 0.000 0.768 532 P CB 0.444 32.181 31.700 0.062 0.000 0.838 533 N N 3.106 121.778 118.700 -0.047 0.000 2.430 533 N HA 0.133 4.873 4.740 -0.000 0.000 0.265 533 N C -0.446 175.063 175.510 -0.001 0.000 1.100 533 N CA -0.001 53.029 53.050 -0.034 0.000 0.961 533 N CB 0.525 39.008 38.487 -0.007 0.000 1.075 533 N HN 0.226 nan 8.380 nan 0.000 0.478 534 I N 2.278 122.847 120.570 -0.002 0.000 2.337 534 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 534 I C 0.737 176.871 176.117 0.028 0.000 1.041 534 I CA -0.538 60.778 61.300 0.027 0.000 1.199 534 I CB -0.061 37.959 38.000 0.033 0.000 1.370 534 I HN 0.277 nan 8.210 nan 0.000 0.470 535 S N 3.590 119.316 115.700 0.043 0.000 2.672 535 S HA 0.823 5.293 4.470 -0.000 0.000 0.276 535 S C 0.911 175.532 174.600 0.035 0.000 1.207 535 S CA -0.032 58.187 58.200 0.033 0.000 1.002 535 S CB 1.777 64.998 63.200 0.035 0.000 0.998 535 S HN 1.040 nan 8.310 nan 0.000 0.542 536 G N 1.421 110.227 108.800 0.009 0.000 2.634 536 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.309 536 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.309 536 G C 0.477 175.332 174.900 -0.075 0.000 1.265 536 G CA 0.819 45.909 45.100 -0.016 0.000 0.998 536 G HN 0.805 nan 8.290 nan 0.000 0.551 537 E N -0.897 119.214 120.200 -0.149 0.000 2.140 537 E HA 0.267 4.617 4.350 -0.000 0.000 0.191 537 E C 1.733 177.982 176.600 -0.585 0.000 0.973 537 E CA 1.126 57.248 56.400 -0.464 0.000 0.829 537 E CB 0.114 29.391 29.700 -0.704 0.000 0.781 537 E HN 0.371 nan 8.360 nan 0.000 0.466 538 F N -1.746 118.288 119.950 0.140 0.000 2.915 538 F HA 0.332 4.860 4.527 0.001 0.000 0.347 538 F C 1.037 177.030 175.800 0.322 0.000 1.104 538 F CA 0.257 58.401 58.000 0.241 0.000 1.126 538 F CB 1.595 40.721 39.000 0.209 0.000 1.145 538 F HN 0.029 nan 8.300 nan 0.000 0.541 539 G N 1.033 110.038 108.800 0.343 0.000 2.132 539 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.234 539 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.234 539 G C 1.036 176.123 174.900 0.312 0.000 0.989 539 G CA 0.394 45.644 45.100 0.251 0.000 0.676 539 G HN 0.371 nan 8.290 nan 0.000 0.522 540 L N -0.168 121.303 121.223 0.413 0.000 2.447 540 L HA -0.032 4.308 4.340 -0.000 0.000 0.225 540 L C 2.187 179.277 176.870 0.367 0.000 1.148 540 L CA 1.258 56.407 54.840 0.515 0.000 0.808 540 L CB -0.229 42.065 42.059 0.392 0.000 0.928 540 L HN 0.097 nan 8.230 nan 0.000 0.448 541 D N 0.060 120.580 120.400 0.200 0.000 2.312 541 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 541 D C 1.574 177.887 176.300 0.022 0.000 0.964 541 D CA 0.816 54.875 54.000 0.098 0.000 0.877 541 D CB -0.160 40.673 40.800 0.054 0.000 0.924 541 D HN 0.468 nan 8.370 nan 0.000 0.515 542 N N -1.115 117.575 118.700 -0.017 0.000 2.467 542 N HA 0.031 4.771 4.740 -0.000 0.000 0.184 542 N C -0.097 175.308 175.510 -0.174 0.000 1.106 542 N CA -0.063 52.891 53.050 -0.160 0.000 0.892 542 N CB 0.305 38.648 38.487 -0.241 0.000 0.969 542 N HN 0.046 nan 8.380 nan 0.000 0.454 543 F N 0.538 120.596 119.950 0.179 0.000 2.403 543 F HA 0.186 4.713 4.527 -0.001 0.000 0.326 543 F C 0.850 176.799 175.800 0.248 0.000 1.081 543 F CA -1.264 56.917 58.000 0.301 0.000 1.041 543 F CB 0.595 39.774 39.000 0.298 0.000 1.234 543 F HN -0.122 nan 8.300 nan 0.000 0.503 544 D N 0.715 121.488 120.400 0.622 0.000 2.425 544 D HA -0.057 4.583 4.640 -0.000 0.000 0.247 544 D C 1.063 177.437 176.300 0.123 0.000 1.147 544 D CA 0.463 54.649 54.000 0.309 0.000 0.879 544 D CB 1.493 42.434 40.800 0.234 0.000 1.179 544 D HN 0.513 nan 8.370 nan 0.000 0.456 545 S N 2.869 118.581 115.700 0.021 0.000 2.442 545 S HA -0.184 4.285 4.470 -0.000 0.000 0.236 545 S C 1.633 176.183 174.600 -0.083 0.000 1.007 545 S CA 1.025 59.227 58.200 0.003 0.000 0.965 545 S CB -0.090 63.105 63.200 -0.008 0.000 0.773 545 S HN 0.595 nan 8.310 nan 0.000 0.504 546 Q N -0.933 118.712 119.800 -0.259 0.000 2.152 546 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 546 Q C 1.231 177.040 176.000 -0.318 0.000 0.985 546 Q CA 1.812 57.378 55.803 -0.396 0.000 0.863 546 Q CB -0.100 28.218 28.738 -0.701 0.000 0.904 546 Q HN 0.692 nan 8.270 nan 0.000 0.422 547 F N -0.969 119.027 119.950 0.077 0.000 2.274 547 F HA -0.001 4.525 4.527 -0.001 0.000 0.288 547 F C 2.688 178.508 175.800 0.033 0.000 1.069 547 F CA 1.283 59.310 58.000 0.046 0.000 1.343 547 F CB -1.145 37.880 39.000 0.042 0.000 1.089 547 F HN 0.072 nan 8.300 nan 0.000 0.517 548 T N -2.055 112.630 114.554 0.219 0.000 3.007 548 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 548 T C 1.584 176.344 174.700 0.100 0.000 1.107 548 T CA 1.196 63.385 62.100 0.148 0.000 1.118 548 T CB -0.482 68.492 68.868 0.177 0.000 0.889 548 T HN 0.069 nan 8.240 nan 0.000 0.506 549 N N 1.419 120.165 118.700 0.078 0.000 2.331 549 N HA 0.041 4.781 4.740 -0.000 0.000 0.180 549 N C 0.670 176.212 175.510 0.053 0.000 1.019 549 N CA 0.430 53.511 53.050 0.053 0.000 0.881 549 N CB -0.185 38.318 38.487 0.028 0.000 0.972 549 N HN 0.677 nan 8.380 nan 0.000 0.435 550 E N 1.551 121.792 120.200 0.068 0.000 2.438 550 E HA 0.025 4.374 4.350 -0.000 0.000 0.261 550 E C -2.122 174.507 176.600 0.049 0.000 1.103 550 E CA -1.105 55.333 56.400 0.062 0.000 0.959 550 E CB 0.088 29.838 29.700 0.084 0.000 0.958 550 E HN 0.195 nan 8.360 nan 0.000 0.447 551 P HA -0.010 nan 4.420 nan 0.000 0.268 551 P C -0.551 176.768 177.300 0.033 0.000 1.204 551 P CA 0.017 63.138 63.100 0.035 0.000 0.768 551 P CB 0.476 32.194 31.700 0.031 0.000 0.842 552 V N 4.860 124.791 119.914 0.029 0.000 2.326 552 V HA 0.133 4.253 4.120 -0.000 0.000 0.249 552 V C 0.497 176.607 176.094 0.027 0.000 1.114 552 V CA 0.465 62.779 62.300 0.022 0.000 1.028 552 V CB -1.231 30.601 31.823 0.016 0.000 1.170 552 V HN 0.721 nan 8.190 nan 0.000 0.494 553 Q N 3.922 123.740 119.800 0.031 0.000 2.578 553 Q HA 0.754 5.094 4.340 -0.000 0.000 0.284 553 Q C -1.460 174.567 176.000 0.044 0.000 0.960 553 Q CA -0.885 54.941 55.803 0.038 0.000 0.809 553 Q CB 1.812 30.570 28.738 0.034 0.000 1.462 553 Q HN 0.296 nan 8.270 nan 0.000 0.392 557 D N 0.578 120.989 120.400 0.018 0.000 2.387 557 D HA 0.318 4.958 4.640 -0.000 0.000 0.255 557 D C -0.672 175.636 176.300 0.012 0.000 1.081 557 D CA -0.132 53.875 54.000 0.012 0.000 0.994 557 D CB 1.287 42.093 40.800 0.010 0.000 1.127 557 D HN 0.504 nan 8.370 nan 0.000 0.513 558 D N -0.188 120.217 120.400 0.010 0.000 2.280 558 D HA 0.105 4.745 4.640 -0.000 0.000 0.236 558 D C -0.025 176.282 176.300 0.011 0.000 1.082 558 D CA -0.424 53.582 54.000 0.010 0.000 0.834 558 D CB 1.468 42.273 40.800 0.009 0.000 1.100 558 D HN -0.001 nan 8.370 nan 0.000 0.486 559 D N 1.672 122.080 120.400 0.013 0.000 2.309 559 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 559 D C 0.985 177.293 176.300 0.014 0.000 0.968 559 D CA 0.672 54.681 54.000 0.014 0.000 0.882 559 D CB 0.192 41.001 40.800 0.015 0.000 0.918 559 D HN 0.420 nan 8.370 nan 0.000 0.503 560 D N 0.053 120.460 120.400 0.012 0.000 2.084 560 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 560 D C 2.100 178.407 176.300 0.012 0.000 0.985 560 D CA 0.468 54.474 54.000 0.011 0.000 0.826 560 D CB 0.020 40.825 40.800 0.010 0.000 0.978 560 D HN 0.115 nan 8.370 nan 0.000 0.456 561 I N 0.686 121.262 120.570 0.011 0.000 2.202 561 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 561 I C 2.543 178.669 176.117 0.015 0.000 1.091 561 I CA 0.596 61.903 61.300 0.011 0.000 1.368 561 I CB -1.106 36.898 38.000 0.007 0.000 1.058 561 I HN -0.092 nan 8.210 nan 0.000 0.410 562 V N 2.302 122.224 119.914 0.013 0.000 2.332 562 V HA -0.271 3.848 4.120 -0.000 0.000 0.248 562 V C 2.664 178.773 176.094 0.025 0.000 1.055 562 V CA 2.171 64.481 62.300 0.016 0.000 1.038 562 V CB -0.961 30.870 31.823 0.013 0.000 0.651 562 V HN 0.516 nan 8.190 nan 0.000 0.450 563 R N 0.707 121.221 120.500 0.023 0.000 2.237 563 R HA -0.115 4.225 4.340 -0.000 0.000 0.219 563 R C 1.918 178.234 176.300 0.028 0.000 1.080 563 R CA 1.339 57.454 56.100 0.026 0.000 0.995 563 R CB -0.401 29.911 30.300 0.021 0.000 0.875 563 R HN 0.389 nan 8.270 nan 0.000 0.462 564 K N 0.576 120.992 120.400 0.027 0.000 2.418 564 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 564 K C 0.272 176.895 176.600 0.038 0.000 1.035 564 K CA 0.015 56.318 56.287 0.027 0.000 1.003 564 K CB 0.239 32.751 32.500 0.021 0.000 0.793 564 K HN 0.142 nan 8.250 nan 0.000 0.494 565 I N 2.825 123.427 120.570 0.053 0.000 2.668 565 I HA -0.088 4.082 4.170 -0.000 0.000 0.285 565 I C 0.252 176.420 176.117 0.086 0.000 1.168 565 I CA 0.130 61.483 61.300 0.089 0.000 1.424 565 I CB 0.008 38.078 38.000 0.116 0.000 1.377 565 I HN 0.073 nan 8.210 nan 0.000 0.560 566 D N 7.074 127.514 120.400 0.067 0.000 2.348 566 D HA 0.004 4.643 4.640 -0.000 0.000 0.259 566 D C 1.043 177.377 176.300 0.056 0.000 1.296 566 D CA -0.014 54.005 54.000 0.032 0.000 0.931 566 D CB 0.848 41.636 40.800 -0.021 0.000 1.067 566 D HN 0.316 nan 8.370 nan 0.000 0.503 567 Q N 1.909 121.768 119.800 0.098 0.000 2.297 567 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 567 Q C 1.915 177.978 176.000 0.106 0.000 0.962 567 Q CA 0.665 56.575 55.803 0.179 0.000 0.879 567 Q CB -0.182 28.642 28.738 0.143 0.000 0.947 567 Q HN 0.657 nan 8.270 nan 0.000 0.462 568 S N 0.661 116.373 115.700 0.019 0.000 2.400 568 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 568 S C 1.703 176.259 174.600 -0.073 0.000 1.025 568 S CA 1.171 59.366 58.200 -0.007 0.000 0.993 568 S CB -0.036 63.156 63.200 -0.014 0.000 0.808 568 S HN 0.098 nan 8.310 nan 0.000 0.478 569 E N 0.783 120.845 120.200 -0.230 0.000 2.482 569 E HA 0.183 4.533 4.350 -0.000 0.000 0.196 569 E C 0.342 176.633 176.600 -0.517 0.000 1.047 569 E CA 0.159 56.325 56.400 -0.390 0.000 0.869 569 E CB -0.420 28.972 29.700 -0.514 0.000 0.836 569 E HN 0.776 nan 8.360 nan 0.000 0.520 570 F N 0.844 120.810 119.950 0.026 0.000 2.639 570 F HA 0.170 4.697 4.527 0.000 0.000 0.302 570 F C 0.512 176.370 175.800 0.096 0.000 1.097 570 F CA -0.554 57.467 58.000 0.035 0.000 1.294 570 F CB -0.016 38.948 39.000 -0.061 0.000 1.027 570 F HN -0.104 nan 8.300 nan 0.000 0.550 571 E N 0.538 120.843 120.200 0.175 0.000 2.415 571 E HA 0.311 4.661 4.350 -0.000 0.000 0.263 571 E C 1.200 177.901 176.600 0.167 0.000 0.995 571 E CA 0.502 56.995 56.400 0.154 0.000 0.915 571 E CB 0.655 30.410 29.700 0.091 0.000 0.951 571 E HN 0.359 nan 8.360 nan 0.000 0.449 572 G N 3.037 111.940 108.800 0.171 0.000 2.143 572 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.249 572 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.249 572 G C 0.137 175.145 174.900 0.179 0.000 0.981 572 G CA 0.181 45.369 45.100 0.148 0.000 0.665 572 G HN 0.641 nan 8.290 nan 0.000 0.528 573 F N 1.311 121.320 119.950 0.098 0.000 2.171 573 F HA 0.218 4.745 4.527 -0.001 0.000 0.300 573 F C 1.486 177.326 175.800 0.067 0.000 1.090 573 F CA 1.399 59.441 58.000 0.071 0.000 1.293 573 F CB 0.017 39.057 39.000 0.066 0.000 1.013 573 F HN 0.306 nan 8.300 nan 0.000 0.486 574 E N -0.047 120.217 120.200 0.107 0.000 2.442 574 E HA 0.100 4.449 4.350 -0.000 0.000 0.262 574 E C -1.230 175.392 176.600 0.037 0.000 1.004 574 E CA 0.852 57.291 56.400 0.065 0.000 0.928 574 E CB 0.166 29.945 29.700 0.132 0.000 0.937 574 E HN 0.358 nan 8.360 nan 0.000 0.446 575 Y N 1.800 122.012 120.300 -0.146 0.000 2.521 575 Y HA 0.476 5.025 4.550 -0.000 0.000 0.328 575 Y C -1.849 173.979 175.900 -0.120 0.000 1.151 575 Y CA -0.774 57.242 58.100 -0.140 0.000 1.054 575 Y CB 1.076 39.415 38.460 -0.201 0.000 1.338 575 Y HN 0.459 nan 8.280 nan 0.000 0.453 576 I N 5.317 125.369 120.570 -0.864 0.000 2.533 576 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 576 I C -0.829 174.594 176.117 -1.157 0.000 1.056 576 I CA -1.168 59.628 61.300 -0.839 0.000 1.057 576 I CB 2.082 39.820 38.000 -0.437 0.000 1.240 576 I HN 0.815 nan 8.210 nan 0.000 0.423 577 N N 7.276 125.441 118.700 -0.893 0.000 2.329 577 N HA 0.065 4.805 4.740 -0.000 0.000 0.237 577 N C -2.016 173.313 175.510 -0.301 0.000 1.258 577 N CA -0.633 52.130 53.050 -0.478 0.000 0.866 577 N CB 0.263 38.638 38.487 -0.187 0.000 1.102 577 N HN 0.372 nan 8.380 nan 0.000 0.440 578 P HA 0.134 nan 4.420 nan 0.000 0.262 578 P C -0.206 177.069 177.300 -0.042 0.000 1.304 578 P CA 0.129 63.183 63.100 -0.076 0.000 0.859 578 P CB 0.327 32.024 31.700 -0.005 0.000 1.310 579 L N 0.000 121.202 121.223 -0.035 0.000 2.949 579 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 579 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 579 L CB 0.000 42.072 42.059 0.021 0.000 0.961 579 L HN 0.000 nan 8.230 nan 0.000 0.502