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 1ddg_1_A DATA FIRST_RESID 226 DATA SEQUENCE IHTSPYSKDA PLVASLSVNQ KITGRNSEKD VRHIEIDLGD SGLRYQPGDA DATA SEQUENCE LGVWYQNDPA LVKELVELLW LKGDEPVTVE GKTLPLNEAL QWHFELTVNT DATA SEQUENCE ANIVENYATL TRSETLLPLV GDKAKLQHYA ATTPIVDMVR FSPAQLDAEA DATA SEQUENCE LINLLRPLTP RLYSIASSQA EVENEVHVTV GVVRYDVEGR ARAGGASSFL DATA SEQUENCE ADRVEEEGEV RVFIEHNDNF RLPANPETPV IMIGPGTGIA PFRAFMQQRA DATA SEQUENCE ADEAPGKNWL FFGNPHFTED FLYQVEWQRY VKEGVLTRID LAWSRDQKEK DATA SEQUENCE VYVQDKLREQ GAELWRWIND GAHIYVCGDA NRMAKDVEQA LLEVIAEFGG DATA SEQUENCE MDTEAADEFL SELRVERRYQ RDVY 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 226 I HA 0.000 nan 4.170 nan 0.000 0.288 226 I C 0.000 176.182 176.117 0.108 0.000 1.063 226 I CA 0.000 61.332 61.300 0.054 0.000 1.566 226 I CB 0.000 38.041 38.000 0.069 0.000 1.214 227 H N -0.705 118.379 119.070 0.023 0.000 5.086 227 H HA 0.161 4.377 4.556 -0.567 0.000 0.590 227 H C -0.492 174.848 175.328 0.019 0.000 1.611 227 H CA 0.679 56.737 56.048 0.018 0.000 1.241 227 H CB -0.303 29.469 29.762 0.017 0.000 4.064 227 H HN 0.155 nan 8.280 nan 0.000 0.652 228 T N -0.186 114.445 114.554 0.127 0.000 2.848 228 T HA 0.087 4.097 4.350 -0.566 0.000 0.269 228 T C -1.767 172.972 174.700 0.066 0.000 1.721 228 T CA 0.053 62.188 62.100 0.060 0.000 1.005 228 T CB 0.441 69.310 68.868 0.002 0.000 2.161 228 T HN 0.146 nan 8.240 nan 0.000 0.520 229 S N 2.121 117.838 115.700 0.029 0.000 2.333 229 S HA 0.498 4.628 4.470 -0.566 0.000 0.250 229 S C -2.624 171.901 174.600 -0.125 0.000 0.959 229 S CA -0.532 57.683 58.200 0.025 0.000 1.037 229 S CB 1.207 64.501 63.200 0.158 0.000 1.215 229 S HN 0.649 nan 8.310 nan 0.000 0.410 230 P HA 0.296 nan 4.420 nan 0.000 0.244 230 P C -1.069 175.800 177.300 -0.718 0.000 1.632 230 P CA -0.125 62.668 63.100 -0.513 0.000 0.944 230 P CB -0.528 30.863 31.700 -0.515 0.000 1.569 231 Y N 0.370 120.726 120.300 0.093 0.000 2.409 231 Y HA 0.552 4.762 4.550 -0.567 0.000 0.339 231 Y C 1.107 177.080 175.900 0.121 0.000 1.033 231 Y CA -0.506 57.661 58.100 0.112 0.000 1.094 231 Y CB 1.923 40.469 38.460 0.145 0.000 1.210 231 Y HN 0.028 nan 8.280 nan 0.000 0.456 232 S N 0.695 116.522 115.700 0.212 0.000 2.703 232 S HA 0.310 4.441 4.470 -0.566 0.000 0.273 232 S C 0.441 174.914 174.600 -0.212 0.000 1.178 232 S CA -1.113 57.122 58.200 0.059 0.000 0.838 232 S CB 1.697 64.903 63.200 0.010 0.000 1.178 232 S HN 0.663 nan 8.310 nan 0.000 0.494 233 K N 0.174 120.165 120.400 -0.681 0.000 2.059 233 K HA -0.179 3.801 4.320 -0.566 0.000 0.212 233 K C 0.316 176.828 176.600 -0.147 0.000 1.050 233 K CA 2.288 57.885 56.287 -1.150 0.000 0.927 233 K CB -0.507 31.501 32.500 -0.819 0.000 0.714 233 K HN 0.630 nan 8.250 nan 0.000 0.447 234 D N -1.196 119.168 120.400 -0.059 0.000 2.349 234 D HA 0.084 4.385 4.640 -0.566 0.000 0.214 234 D C -0.401 175.882 176.300 -0.027 0.000 1.063 234 D CA 0.266 54.275 54.000 0.014 0.000 0.847 234 D CB 1.034 41.833 40.800 -0.002 0.000 0.933 234 D HN 0.222 nan 8.370 nan 0.000 0.513 235 A N 1.869 124.696 122.820 0.011 0.000 3.355 235 A HA 0.345 4.325 4.320 -0.566 0.000 0.290 235 A C -2.626 175.064 177.584 0.176 0.000 0.973 235 A CA -0.983 51.083 52.037 0.049 0.000 0.933 235 A CB 0.746 19.758 19.000 0.021 0.000 1.138 235 A HN -0.143 nan 8.150 nan 0.000 0.490 236 P HA 0.241 nan 4.420 nan 0.000 0.274 236 P C -0.166 177.302 177.300 0.280 0.000 1.237 236 P CA -0.264 63.041 63.100 0.341 0.000 0.793 236 P CB 1.125 33.085 31.700 0.433 0.000 0.977 237 L N 3.146 124.480 121.223 0.185 0.000 2.361 237 L HA 0.114 4.114 4.340 -0.566 0.000 0.278 237 L C -0.371 176.503 176.870 0.006 0.000 1.113 237 L CA -0.172 54.599 54.840 -0.116 0.000 0.849 237 L CB 0.288 42.078 42.059 -0.449 0.000 1.155 237 L HN 0.054 nan 8.230 nan 0.000 0.452 238 V N 6.990 126.909 119.914 0.007 0.000 2.387 238 V HA 0.546 4.326 4.120 -0.566 0.000 0.260 238 V C 0.795 176.894 176.094 0.009 0.000 1.054 238 V CA 0.278 62.603 62.300 0.042 0.000 0.967 238 V CB -0.243 31.611 31.823 0.052 0.000 1.036 238 V HN 0.993 nan 8.190 nan 0.000 0.481 239 A N 4.248 127.084 122.820 0.026 0.000 2.373 239 A HA 0.879 4.860 4.320 -0.566 0.000 0.291 239 A C 0.018 177.613 177.584 0.018 0.000 1.171 239 A CA -0.586 51.455 52.037 0.007 0.000 0.922 239 A CB 1.683 20.683 19.000 0.000 0.000 1.400 239 A HN 0.653 nan 8.150 nan 0.000 0.474 240 S N -0.515 115.188 115.700 0.004 0.000 2.478 240 S HA 0.474 4.605 4.470 -0.566 0.000 0.312 240 S C -0.982 173.606 174.600 -0.020 0.000 1.094 240 S CA -0.535 57.663 58.200 -0.003 0.000 1.081 240 S CB 0.679 63.877 63.200 -0.003 0.000 1.007 240 S HN 0.989 nan 8.310 nan 0.000 0.475 241 L N 5.772 126.974 121.223 -0.035 0.000 2.433 241 L HA 0.426 4.427 4.340 -0.566 0.000 0.284 241 L C 0.923 177.751 176.870 -0.070 0.000 1.120 241 L CA 0.837 55.637 54.840 -0.066 0.000 0.879 241 L CB -0.137 41.869 42.059 -0.088 0.000 1.232 241 L HN 0.755 nan 8.230 nan 0.000 0.454 242 S N 2.920 118.574 115.700 -0.076 0.000 2.404 242 S HA 0.188 4.319 4.470 -0.566 0.000 0.223 242 S C 0.449 175.000 174.600 -0.081 0.000 1.040 242 S CA 0.297 58.457 58.200 -0.066 0.000 0.957 242 S CB 0.327 63.495 63.200 -0.055 0.000 0.826 242 S HN 0.402 nan 8.310 nan 0.000 0.491 243 V N 2.862 122.706 119.914 -0.118 0.000 2.577 243 V HA 0.555 4.335 4.120 -0.566 0.000 0.303 243 V C -1.072 174.934 176.094 -0.147 0.000 1.042 243 V CA -0.846 61.382 62.300 -0.119 0.000 0.872 243 V CB 1.812 33.558 31.823 -0.128 0.000 0.998 243 V HN 0.297 nan 8.190 nan 0.000 0.423 244 N N 3.698 122.333 118.700 -0.109 0.000 2.648 244 N HA 0.346 4.747 4.740 -0.566 0.000 0.261 244 N C -1.068 174.398 175.510 -0.073 0.000 1.138 244 N CA -0.369 52.614 53.050 -0.112 0.000 0.804 244 N CB 1.699 40.114 38.487 -0.121 0.000 1.237 244 N HN 0.740 nan 8.380 nan 0.000 0.532 245 Q N 1.766 121.538 119.800 -0.045 0.000 2.330 245 Q HA 0.363 4.363 4.340 -0.566 0.000 0.269 245 Q C -1.051 174.933 176.000 -0.028 0.000 1.022 245 Q CA -0.714 55.077 55.803 -0.021 0.000 0.796 245 Q CB 1.268 30.020 28.738 0.023 0.000 1.271 245 Q HN 0.386 nan 8.270 nan 0.000 0.450 246 K N 3.784 124.158 120.400 -0.042 0.000 2.379 246 K HA 0.161 4.142 4.320 -0.566 0.000 0.284 246 K C -0.200 176.362 176.600 -0.063 0.000 1.044 246 K CA 0.084 56.344 56.287 -0.046 0.000 0.974 246 K CB 0.470 32.947 32.500 -0.040 0.000 0.962 246 K HN 0.765 nan 8.250 nan 0.000 0.474 247 I N 3.006 123.528 120.570 -0.079 0.000 4.154 247 I HA -0.039 3.792 4.170 -0.566 0.000 0.334 247 I C 0.022 176.080 176.117 -0.099 0.000 1.371 247 I CA 0.114 61.328 61.300 -0.144 0.000 1.110 247 I CB 0.757 38.599 38.000 -0.264 0.000 1.085 247 I HN 0.705 nan 8.210 nan 0.000 0.398 248 T N -1.614 112.915 114.554 -0.040 0.000 2.918 248 T HA 0.677 4.687 4.350 -0.566 0.000 0.283 248 T C 0.626 175.318 174.700 -0.012 0.000 1.001 248 T CA -0.587 61.515 62.100 0.002 0.000 1.041 248 T CB 1.417 70.308 68.868 0.039 0.000 1.028 248 T HN 0.153 nan 8.240 nan 0.000 0.511 249 G N 0.434 109.231 108.800 -0.005 0.000 2.569 249 G HA2 0.305 3.926 3.960 -0.566 0.000 0.249 249 G HA3 0.305 3.926 3.960 -0.566 0.000 0.249 249 G C 1.022 175.913 174.900 -0.016 0.000 1.216 249 G CA -0.910 44.179 45.100 -0.019 0.000 0.845 249 G HN 0.982 nan 8.290 nan 0.000 0.568 250 R N -0.093 120.393 120.500 -0.023 0.000 2.261 250 R HA -0.067 3.933 4.340 -0.566 0.000 0.236 250 R C 0.737 177.025 176.300 -0.020 0.000 1.141 250 R CA 1.546 57.633 56.100 -0.022 0.000 1.001 250 R CB -0.059 30.226 30.300 -0.024 0.000 0.866 250 R HN 0.474 nan 8.270 nan 0.000 0.468 251 N N 0.814 119.498 118.700 -0.027 0.000 2.291 251 N HA 0.025 4.425 4.740 -0.566 0.000 0.244 251 N C -0.828 174.669 175.510 -0.022 0.000 1.216 251 N CA -0.099 52.932 53.050 -0.032 0.000 0.879 251 N CB 1.108 39.561 38.487 -0.056 0.000 1.167 251 N HN 0.144 nan 8.380 nan 0.000 0.515 252 S N 0.404 116.107 115.700 0.005 0.000 2.585 252 S HA 0.075 4.205 4.470 -0.566 0.000 0.273 252 S C 1.314 175.951 174.600 0.061 0.000 1.339 252 S CA -0.036 58.194 58.200 0.050 0.000 1.028 252 S CB 1.141 64.380 63.200 0.066 0.000 0.906 252 S HN 0.122 nan 8.310 nan 0.000 0.528 253 E N 1.689 121.948 120.200 0.098 0.000 2.358 253 E HA 0.106 4.117 4.350 -0.566 0.000 0.195 253 E C 0.193 176.840 176.600 0.079 0.000 1.010 253 E CA 0.756 57.210 56.400 0.089 0.000 0.856 253 E CB 0.108 29.875 29.700 0.112 0.000 0.795 253 E HN 0.504 nan 8.360 nan 0.000 0.504 254 K N 0.834 121.285 120.400 0.085 0.000 2.318 254 K HA 0.139 4.119 4.320 -0.566 0.000 0.249 254 K C -1.259 175.378 176.600 0.062 0.000 0.942 254 K CA -0.652 55.683 56.287 0.079 0.000 0.808 254 K CB 1.434 33.993 32.500 0.098 0.000 1.189 254 K HN -0.243 nan 8.250 nan 0.000 0.428 255 D N 2.836 123.265 120.400 0.049 0.000 2.392 255 D HA 0.268 4.569 4.640 -0.566 0.000 0.228 255 D C -1.366 174.950 176.300 0.027 0.000 1.074 255 D CA -0.387 53.629 54.000 0.026 0.000 0.838 255 D CB 1.176 41.982 40.800 0.011 0.000 1.067 255 D HN 0.098 nan 8.370 nan 0.000 0.511 256 V N 5.199 125.126 119.914 0.022 0.000 2.495 256 V HA 0.520 4.301 4.120 -0.566 0.000 0.298 256 V C 0.116 176.201 176.094 -0.016 0.000 1.031 256 V CA -0.902 61.409 62.300 0.019 0.000 0.871 256 V CB 1.683 33.536 31.823 0.051 0.000 0.988 256 V HN 0.383 nan 8.190 nan 0.000 0.432 257 R N 1.963 122.445 120.500 -0.029 0.000 2.338 257 R HA 0.386 4.386 4.340 -0.566 0.000 0.317 257 R C -0.522 175.771 176.300 -0.011 0.000 0.968 257 R CA -0.862 55.212 56.100 -0.044 0.000 0.849 257 R CB 1.071 31.319 30.300 -0.088 0.000 1.128 257 R HN 0.870 nan 8.270 nan 0.000 0.448 258 H N 2.506 121.527 119.070 -0.081 0.000 2.800 258 H HA 0.390 4.605 4.556 -0.569 0.000 0.291 258 H C -0.539 174.745 175.328 -0.073 0.000 1.076 258 H CA 0.025 56.059 56.048 -0.022 0.000 1.452 258 H CB 0.198 29.967 29.762 0.012 0.000 1.461 258 H HN 0.497 nan 8.280 nan 0.000 0.488 259 I N 4.900 125.167 120.570 -0.505 0.000 2.509 259 I HA 0.244 4.074 4.170 -0.566 0.000 0.293 259 I C -0.556 175.233 176.117 -0.548 0.000 1.020 259 I CA -0.587 60.452 61.300 -0.436 0.000 1.088 259 I CB 1.854 39.683 38.000 -0.286 0.000 1.267 259 I HN 0.653 nan 8.210 nan 0.000 0.430 260 E N 6.694 126.626 120.200 -0.447 0.000 2.176 260 E HA 0.576 4.586 4.350 -0.566 0.000 0.267 260 E C -1.168 175.333 176.600 -0.165 0.000 0.893 260 E CA -0.618 55.551 56.400 -0.385 0.000 0.761 260 E CB 2.836 32.230 29.700 -0.510 0.000 1.133 260 E HN 0.382 nan 8.360 nan 0.000 0.409 261 I N 1.977 122.507 120.570 -0.067 0.000 2.433 261 I HA 0.159 3.989 4.170 -0.566 0.000 0.292 261 I C -0.439 175.687 176.117 0.014 0.000 1.001 261 I CA -0.648 60.631 61.300 -0.036 0.000 1.119 261 I CB 1.720 39.695 38.000 -0.042 0.000 1.289 261 I HN 0.475 nan 8.210 nan 0.000 0.438 262 D N 5.213 125.618 120.400 0.008 0.000 2.312 262 D HA 0.259 4.560 4.640 -0.566 0.000 0.252 262 D C 0.658 176.972 176.300 0.023 0.000 1.150 262 D CA -0.046 53.971 54.000 0.027 0.000 0.870 262 D CB 1.041 41.850 40.800 0.017 0.000 1.153 262 D HN 0.413 nan 8.370 nan 0.000 0.457 263 L N 3.204 124.451 121.223 0.040 0.000 2.592 263 L HA 0.267 4.268 4.340 -0.566 0.000 0.227 263 L C 1.746 178.625 176.870 0.014 0.000 1.127 263 L CA 0.006 54.861 54.840 0.026 0.000 0.884 263 L CB -0.907 41.192 42.059 0.067 0.000 1.065 263 L HN 0.740 nan 8.230 nan 0.000 0.457 264 G N 1.261 110.073 108.800 0.021 0.000 2.627 264 G HA2 -0.440 3.180 3.960 -0.566 0.000 0.312 264 G HA3 -0.440 3.180 3.960 -0.566 0.000 0.312 264 G C 0.391 175.308 174.900 0.029 0.000 1.299 264 G CA 0.738 45.850 45.100 0.020 0.000 0.989 264 G HN 0.367 nan 8.290 nan 0.000 0.547 265 D N 0.522 120.940 120.400 0.030 0.000 2.336 265 D HA 0.291 4.591 4.640 -0.566 0.000 0.228 265 D C 2.463 178.799 176.300 0.060 0.000 1.120 265 D CA 1.275 55.300 54.000 0.043 0.000 0.839 265 D CB -0.355 40.470 40.800 0.042 0.000 0.932 265 D HN 0.518 nan 8.370 nan 0.000 0.509 266 S N -0.722 115.005 115.700 0.046 0.000 2.399 266 S HA -0.055 4.075 4.470 -0.566 0.000 0.231 266 S C 2.009 176.697 174.600 0.147 0.000 1.022 266 S CA 1.243 59.481 58.200 0.062 0.000 0.983 266 S CB -0.493 62.653 63.200 -0.090 0.000 0.803 266 S HN 0.353 nan 8.310 nan 0.000 0.480 267 G N 0.265 109.132 108.800 0.112 0.000 2.162 267 G HA2 -0.243 3.377 3.960 -0.566 0.000 0.260 267 G HA3 -0.243 3.377 3.960 -0.566 0.000 0.260 267 G C -0.097 174.897 174.900 0.157 0.000 0.976 267 G CA 0.230 45.406 45.100 0.127 0.000 0.655 267 G HN 0.714 nan 8.290 nan 0.000 0.533 268 L N 1.322 122.643 121.223 0.164 0.000 2.513 268 L HA 0.514 4.515 4.340 -0.566 0.000 0.272 268 L C 0.604 177.588 176.870 0.190 0.000 1.187 268 L CA 0.142 55.104 54.840 0.202 0.000 0.895 268 L CB 0.277 42.428 42.059 0.154 0.000 1.147 268 L HN 0.243 nan 8.230 nan 0.000 0.483 269 R N 4.743 125.367 120.500 0.207 0.000 2.803 269 R HA 0.608 4.608 4.340 -0.566 0.000 0.276 269 R C -1.260 175.198 176.300 0.264 0.000 0.978 269 R CA -0.613 55.560 56.100 0.122 0.000 0.939 269 R CB 1.850 32.188 30.300 0.063 0.000 1.179 269 R HN 0.685 nan 8.270 nan 0.000 0.472 270 Y N -2.213 118.170 120.300 0.138 0.000 2.638 270 Y HA 0.547 4.765 4.550 -0.554 0.000 0.335 270 Y C -1.047 174.933 175.900 0.133 0.000 1.155 270 Y CA -1.186 57.012 58.100 0.163 0.000 1.046 270 Y CB 1.457 39.973 38.460 0.094 0.000 1.303 270 Y HN 0.352 nan 8.280 nan 0.000 0.460 271 Q N 1.489 121.482 119.800 0.321 0.000 2.348 271 Q HA 0.492 4.492 4.340 -0.566 0.000 0.271 271 Q C -2.879 173.315 176.000 0.323 0.000 1.067 271 Q CA -2.515 53.415 55.803 0.213 0.000 0.839 271 Q CB 2.357 31.192 28.738 0.162 0.000 1.354 271 Q HN 0.384 nan 8.270 nan 0.000 0.447 272 P HA -0.058 nan 4.420 nan 0.000 0.261 272 P C 0.497 178.084 177.300 0.479 0.000 1.183 272 P CA 1.257 64.582 63.100 0.375 0.000 0.761 272 P CB 0.321 32.219 31.700 0.330 0.000 0.785 273 G N 2.151 111.243 108.800 0.486 0.000 2.259 273 G HA2 -0.165 3.455 3.960 -0.566 0.000 0.217 273 G HA3 -0.165 3.455 3.960 -0.566 0.000 0.217 273 G C 0.083 175.144 174.900 0.269 0.000 1.001 273 G CA -0.368 45.047 45.100 0.526 0.000 0.627 273 G HN 0.476 nan 8.290 nan 0.000 0.501 274 D N 1.063 121.599 120.400 0.228 0.000 2.371 274 D HA 0.645 4.946 4.640 -0.566 0.000 0.242 274 D C 0.746 177.036 176.300 -0.017 0.000 1.218 274 D CA 0.956 55.031 54.000 0.125 0.000 0.945 274 D CB 1.152 42.058 40.800 0.177 0.000 1.137 274 D HN 0.822 nan 8.370 nan 0.000 0.464 275 A N 0.272 123.035 122.820 -0.095 0.000 2.354 275 A HA 0.611 4.592 4.320 -0.566 0.000 0.321 275 A C -1.185 176.254 177.584 -0.243 0.000 1.125 275 A CA -0.607 51.323 52.037 -0.178 0.000 0.799 275 A CB 1.130 20.006 19.000 -0.207 0.000 1.293 275 A HN 0.405 nan 8.150 nan 0.000 0.452 276 L N 1.325 122.389 121.223 -0.264 0.000 2.296 276 L HA 0.686 4.686 4.340 -0.566 0.000 0.286 276 L C 0.548 177.139 176.870 -0.464 0.000 1.023 276 L CA 0.117 54.758 54.840 -0.331 0.000 0.812 276 L CB 1.429 43.340 42.059 -0.246 0.000 1.223 276 L HN 0.777 nan 8.230 nan 0.000 0.421 277 G N 4.599 112.850 108.800 -0.915 0.000 2.353 277 G HA2 0.537 4.157 3.960 -0.566 0.000 0.284 277 G HA3 0.537 4.157 3.960 -0.566 0.000 0.284 277 G C -1.246 173.135 174.900 -0.865 0.000 1.172 277 G CA -0.315 43.922 45.100 -1.439 0.000 0.854 277 G HN 0.510 nan 8.290 nan 0.000 0.485 278 V N 2.917 122.594 119.914 -0.394 0.000 2.482 278 V HA 0.338 4.119 4.120 -0.566 0.000 0.295 278 V C -0.713 175.404 176.094 0.039 0.000 1.026 278 V CA -0.996 61.278 62.300 -0.044 0.000 0.856 278 V CB 1.270 33.166 31.823 0.121 0.000 1.001 278 V HN 0.803 nan 8.190 nan 0.000 0.424 279 W N 4.506 125.904 121.300 0.163 0.000 2.184 279 W HA 0.570 4.903 4.660 -0.546 0.000 0.338 279 W C 0.024 176.525 176.519 -0.030 0.000 1.257 279 W CA 0.230 57.632 57.345 0.095 0.000 1.243 279 W CB 0.758 30.258 29.460 0.066 0.000 1.122 279 W HN 0.708 nan 8.180 nan 0.000 0.585 280 Y N -0.711 119.515 120.300 -0.124 0.000 2.677 280 Y HA 0.577 4.797 4.550 -0.549 0.000 0.334 280 Y C -0.910 174.458 175.900 -0.887 0.000 1.154 280 Y CA -1.890 55.675 58.100 -0.893 0.000 1.070 280 Y CB 0.881 38.970 38.460 -0.618 0.000 1.294 280 Y HN 0.517 nan 8.280 nan 0.000 0.475 281 Q N 1.072 120.059 119.800 -1.356 0.000 2.387 281 Q HA 0.509 4.510 4.340 -0.566 0.000 0.273 281 Q C -1.300 174.533 176.000 -0.279 0.000 1.089 281 Q CA -1.113 54.180 55.803 -0.851 0.000 0.824 281 Q CB 2.330 30.431 28.738 -1.062 0.000 1.367 281 Q HN 0.705 nan 8.270 nan 0.000 0.443 282 N N 1.449 120.033 118.700 -0.195 0.000 2.444 282 N HA 0.013 4.413 4.740 -0.566 0.000 0.255 282 N C -0.603 174.913 175.510 0.009 0.000 1.255 282 N CA -0.052 53.016 53.050 0.029 0.000 0.933 282 N CB 0.556 39.064 38.487 0.035 0.000 1.143 282 N HN 0.650 nan 8.380 nan 0.000 0.453 283 D N 1.184 121.616 120.400 0.053 0.000 2.472 283 D HA 0.024 4.324 4.640 -0.566 0.000 0.248 283 D C -1.536 174.767 176.300 0.004 0.000 1.174 283 D CA -1.334 52.685 54.000 0.031 0.000 0.883 283 D CB 0.834 41.645 40.800 0.019 0.000 1.149 283 D HN 0.234 nan 8.370 nan 0.000 0.488 284 P HA -0.113 nan 4.420 nan 0.000 0.218 284 P C 0.867 178.167 177.300 -0.001 0.000 1.148 284 P CA 1.466 64.566 63.100 0.000 0.000 0.822 284 P CB 0.128 31.831 31.700 0.006 0.000 0.784 285 A N -0.760 122.055 122.820 -0.008 0.000 1.969 285 A HA -0.138 3.843 4.320 -0.566 0.000 0.218 285 A C 2.106 179.676 177.584 -0.024 0.000 1.169 285 A CA 1.216 53.243 52.037 -0.017 0.000 0.635 285 A CB -1.537 17.449 19.000 -0.023 0.000 0.810 285 A HN 0.172 nan 8.150 nan 0.000 0.445 286 L N -0.133 121.076 121.223 -0.022 0.000 2.056 286 L HA -0.076 3.924 4.340 -0.566 0.000 0.207 286 L C 2.336 179.195 176.870 -0.019 0.000 1.078 286 L CA 1.771 56.595 54.840 -0.028 0.000 0.749 286 L CB -0.478 41.568 42.059 -0.022 0.000 0.901 286 L HN 0.135 nan 8.230 nan 0.000 0.433 287 V N 0.496 120.409 119.914 -0.003 0.000 2.287 287 V HA -0.333 3.447 4.120 -0.566 0.000 0.248 287 V C 2.689 178.783 176.094 0.001 0.000 1.053 287 V CA 2.239 64.544 62.300 0.009 0.000 1.027 287 V CB -0.915 30.925 31.823 0.027 0.000 0.646 287 V HN 0.592 nan 8.190 nan 0.000 0.447 288 K N 0.294 120.692 120.400 -0.003 0.000 2.063 288 K HA -0.280 3.700 4.320 -0.566 0.000 0.208 288 K C 2.179 178.762 176.600 -0.030 0.000 1.048 288 K CA 2.227 58.507 56.287 -0.011 0.000 0.928 288 K CB -0.185 32.308 32.500 -0.011 0.000 0.713 288 K HN 0.616 nan 8.250 nan 0.000 0.442 289 E N 0.760 120.936 120.200 -0.039 0.000 2.051 289 E HA -0.200 3.811 4.350 -0.566 0.000 0.192 289 E C 2.176 178.736 176.600 -0.067 0.000 0.991 289 E CA 0.920 57.284 56.400 -0.059 0.000 0.799 289 E CB -0.096 29.565 29.700 -0.064 0.000 0.748 289 E HN 0.316 nan 8.360 nan 0.000 0.449 290 L N 0.960 122.150 121.223 -0.055 0.000 2.012 290 L HA -0.153 3.847 4.340 -0.566 0.000 0.210 290 L C 2.410 179.258 176.870 -0.037 0.000 1.073 290 L CA 1.498 56.306 54.840 -0.054 0.000 0.748 290 L CB -0.782 41.252 42.059 -0.041 0.000 0.891 290 L HN 0.163 nan 8.230 nan 0.000 0.431 291 V N 0.371 120.272 119.914 -0.021 0.000 2.407 291 V HA -0.258 3.522 4.120 -0.566 0.000 0.248 291 V C 2.706 178.787 176.094 -0.021 0.000 1.055 291 V CA 1.991 64.289 62.300 -0.003 0.000 1.049 291 V CB -0.445 31.384 31.823 0.009 0.000 0.662 291 V HN 0.541 nan 8.190 nan 0.000 0.455 292 E N -0.301 119.863 120.200 -0.061 0.000 2.152 292 E HA -0.165 3.846 4.350 -0.566 0.000 0.192 292 E C 2.216 178.680 176.600 -0.226 0.000 0.983 292 E CA 0.904 57.233 56.400 -0.118 0.000 0.818 292 E CB -0.035 29.600 29.700 -0.108 0.000 0.758 292 E HN 0.572 nan 8.360 nan 0.000 0.467 293 L N 0.421 121.530 121.223 -0.189 0.000 2.131 293 L HA -0.172 3.828 4.340 -0.566 0.000 0.210 293 L C 1.990 178.740 176.870 -0.200 0.000 1.092 293 L CA 0.444 55.138 54.840 -0.243 0.000 0.759 293 L CB -0.073 41.911 42.059 -0.124 0.000 0.903 293 L HN 0.201 nan 8.230 nan 0.000 0.435 294 L N -1.413 119.816 121.223 0.011 0.000 2.591 294 L HA 0.023 4.024 4.340 -0.566 0.000 0.228 294 L C 0.192 177.324 176.870 0.437 0.000 1.133 294 L CA 0.466 55.465 54.840 0.265 0.000 0.880 294 L CB -0.765 41.399 42.059 0.175 0.000 1.033 294 L HN 0.334 nan 8.230 nan 0.000 0.450 295 W N -0.350 120.967 121.300 0.029 0.000 4.301 295 W HA -0.262 4.058 4.660 -0.566 0.000 0.360 295 W C -0.199 176.332 176.519 0.019 0.000 1.371 295 W CA 0.090 57.449 57.345 0.023 0.000 0.781 295 W CB -1.776 27.698 29.460 0.024 0.000 2.488 295 W HN 0.052 nan 8.180 nan 0.000 1.350 296 L N -0.524 120.790 121.223 0.151 0.000 2.313 296 L HA 0.347 4.347 4.340 -0.566 0.000 0.268 296 L C 1.383 178.291 176.870 0.063 0.000 1.010 296 L CA -0.773 54.130 54.840 0.105 0.000 0.814 296 L CB 1.225 43.334 42.059 0.084 0.000 1.304 296 L HN -0.376 nan 8.230 nan 0.000 0.441 297 K N 0.056 120.488 120.400 0.054 0.000 2.308 297 K HA 0.267 4.247 4.320 -0.566 0.000 0.197 297 K C 1.017 177.637 176.600 0.033 0.000 1.049 297 K CA 0.793 57.103 56.287 0.039 0.000 0.991 297 K CB 0.395 32.919 32.500 0.039 0.000 0.836 297 K HN 0.876 nan 8.250 nan 0.000 0.500 298 G N 1.067 109.890 108.800 0.038 0.000 2.349 298 G HA2 -0.349 3.271 3.960 -0.566 0.000 0.213 298 G HA3 -0.349 3.271 3.960 -0.566 0.000 0.213 298 G C 0.465 175.393 174.900 0.046 0.000 1.044 298 G CA 0.348 45.473 45.100 0.041 0.000 0.633 298 G HN 0.442 nan 8.290 nan 0.000 0.506 299 D N 0.899 121.323 120.400 0.040 0.000 1.825 299 D HA 0.413 4.713 4.640 -0.566 0.000 0.312 299 D C 0.592 176.915 176.300 0.038 0.000 1.066 299 D CA 0.490 54.513 54.000 0.039 0.000 0.826 299 D CB -0.566 40.254 40.800 0.032 0.000 1.144 299 D HN 0.750 nan 8.370 nan 0.000 0.392 300 E N -0.645 119.574 120.200 0.032 0.000 6.993 300 E HA -0.092 3.919 4.350 -0.566 0.000 0.276 300 E C -2.473 174.145 176.600 0.029 0.000 1.113 300 E CA 0.217 56.635 56.400 0.030 0.000 1.400 300 E CB -0.873 28.847 29.700 0.033 0.000 0.936 300 E HN 0.312 nan 8.360 nan 0.000 0.285 301 P HA 0.206 nan 4.420 nan 0.000 0.275 301 P C -0.635 176.678 177.300 0.021 0.000 1.227 301 P CA -0.193 62.919 63.100 0.021 0.000 0.781 301 P CB 1.167 32.875 31.700 0.013 0.000 0.906 302 V N 3.004 122.933 119.914 0.026 0.000 2.971 302 V HA 0.397 4.177 4.120 -0.566 0.000 0.309 302 V C -0.275 175.837 176.094 0.030 0.000 1.130 302 V CA -0.354 61.964 62.300 0.030 0.000 0.964 302 V CB 2.792 34.639 31.823 0.041 0.000 1.029 302 V HN 0.513 nan 8.190 nan 0.000 0.427 303 T N 3.654 118.226 114.554 0.030 0.000 2.797 303 T HA 0.680 4.690 4.350 -0.566 0.000 0.279 303 T C -0.808 173.915 174.700 0.038 0.000 0.991 303 T CA -0.405 61.704 62.100 0.016 0.000 0.979 303 T CB 1.442 70.313 68.868 0.005 0.000 0.943 303 T HN 0.400 nan 8.240 nan 0.000 0.444 304 V N 3.567 123.475 119.914 -0.011 0.000 2.447 304 V HA 0.337 4.117 4.120 -0.566 0.000 0.292 304 V C 0.126 176.149 176.094 -0.119 0.000 1.021 304 V CA -1.035 61.247 62.300 -0.030 0.000 0.850 304 V CB 1.255 33.023 31.823 -0.091 0.000 1.005 304 V HN 1.031 nan 8.190 nan 0.000 0.426 305 E N 3.698 123.856 120.200 -0.069 0.000 2.197 305 E HA -0.303 3.707 4.350 -0.566 0.000 0.184 305 E C 1.278 177.829 176.600 -0.082 0.000 1.439 305 E CA 0.830 57.186 56.400 -0.074 0.000 0.688 305 E CB -1.157 28.482 29.700 -0.101 0.000 1.090 305 E HN 1.595 nan 8.360 nan 0.000 0.341 306 G N 0.057 108.821 108.800 -0.060 0.000 2.199 306 G HA2 -0.360 3.260 3.960 -0.566 0.000 0.254 306 G HA3 -0.360 3.260 3.960 -0.566 0.000 0.254 306 G C 0.232 175.092 174.900 -0.067 0.000 0.982 306 G CA 0.785 45.852 45.100 -0.056 0.000 0.632 306 G HN 0.389 nan 8.290 nan 0.000 0.529 307 K N 1.041 121.387 120.400 -0.091 0.000 2.397 307 K HA 0.666 4.647 4.320 -0.566 0.000 0.253 307 K C -0.233 176.323 176.600 -0.073 0.000 0.932 307 K CA -0.283 55.949 56.287 -0.092 0.000 0.795 307 K CB 1.360 33.781 32.500 -0.132 0.000 1.159 307 K HN -0.002 nan 8.250 nan 0.000 0.424 308 T N 5.164 119.689 114.554 -0.049 0.000 2.749 308 T HA 0.424 4.434 4.350 -0.566 0.000 0.295 308 T C -0.465 174.220 174.700 -0.025 0.000 0.936 308 T CA -0.303 61.781 62.100 -0.027 0.000 1.060 308 T CB -0.084 68.774 68.868 -0.017 0.000 0.904 308 T HN 0.362 nan 8.240 nan 0.000 0.500 309 L N 5.462 126.682 121.223 -0.005 0.000 2.388 309 L HA 0.508 4.508 4.340 -0.566 0.000 0.264 309 L C -2.377 174.516 176.870 0.038 0.000 0.998 309 L CA -2.918 51.930 54.840 0.014 0.000 0.817 309 L CB 2.336 44.415 42.059 0.034 0.000 1.338 309 L HN 0.321 nan 8.230 nan 0.000 0.414 310 P HA 0.032 nan 4.420 nan 0.000 0.269 310 P C 0.982 178.329 177.300 0.078 0.000 1.209 310 P CA -0.201 62.931 63.100 0.053 0.000 0.776 310 P CB 0.956 32.686 31.700 0.052 0.000 0.876 311 L N 2.299 123.563 121.223 0.069 0.000 2.030 311 L HA -0.317 3.684 4.340 -0.566 0.000 0.222 311 L C 2.076 179.010 176.870 0.106 0.000 1.082 311 L CA 2.493 57.378 54.840 0.075 0.000 0.785 311 L CB -0.664 41.425 42.059 0.051 0.000 0.895 311 L HN 0.530 nan 8.230 nan 0.000 0.439 312 N N -0.051 118.708 118.700 0.099 0.000 2.149 312 N HA -0.302 4.098 4.740 -0.566 0.000 0.188 312 N C 1.614 177.229 175.510 0.176 0.000 1.019 312 N CA 1.927 55.045 53.050 0.113 0.000 0.857 312 N CB -0.595 37.947 38.487 0.092 0.000 0.997 312 N HN 0.604 nan 8.380 nan 0.000 0.426 313 E N 0.781 121.104 120.200 0.205 0.000 2.158 313 E HA 0.056 4.066 4.350 -0.566 0.000 0.191 313 E C 1.909 178.755 176.600 0.411 0.000 0.982 313 E CA 0.697 57.289 56.400 0.320 0.000 0.823 313 E CB -0.088 29.732 29.700 0.200 0.000 0.766 313 E HN 0.375 nan 8.360 nan 0.000 0.468 314 A N 1.239 124.263 122.820 0.341 0.000 1.898 314 A HA -0.093 3.887 4.320 -0.566 0.000 0.216 314 A C 2.182 180.089 177.584 0.537 0.000 1.181 314 A CA 1.063 53.387 52.037 0.478 0.000 0.620 314 A CB -0.567 18.655 19.000 0.370 0.000 0.819 314 A HN 0.331 nan 8.150 nan 0.000 0.442 315 L N -1.036 120.403 121.223 0.359 0.000 2.109 315 L HA -0.180 3.820 4.340 -0.566 0.000 0.207 315 L C 2.863 179.848 176.870 0.192 0.000 1.086 315 L CA 1.639 56.653 54.840 0.290 0.000 0.760 315 L CB -0.449 41.698 42.059 0.146 0.000 0.910 315 L HN 0.610 nan 8.230 nan 0.000 0.437 316 Q N -0.499 119.390 119.800 0.149 0.000 2.119 316 Q HA -0.202 3.798 4.340 -0.566 0.000 0.201 316 Q C 1.829 177.703 176.000 -0.210 0.000 0.972 316 Q CA 1.855 57.634 55.803 -0.040 0.000 0.847 316 Q CB -0.012 28.687 28.738 -0.065 0.000 0.903 316 Q HN 0.492 nan 8.270 nan 0.000 0.433 317 W N -1.560 119.631 121.300 -0.182 0.000 2.915 317 W HA 0.191 4.513 4.660 -0.563 0.000 0.276 317 W C 1.215 177.313 176.519 -0.701 0.000 1.215 317 W CA 0.057 57.098 57.345 -0.507 0.000 1.514 317 W CB 0.657 29.695 29.460 -0.704 0.000 1.017 317 W HN 0.218 nan 8.180 nan 0.000 0.598 318 H N -2.717 116.381 119.070 0.046 0.000 3.233 318 H HA 0.263 4.480 4.556 -0.565 0.000 0.263 318 H C -0.837 174.140 175.328 -0.585 0.000 1.168 318 H CA 0.111 56.010 56.048 -0.249 0.000 1.159 318 H CB 0.446 30.000 29.762 -0.346 0.000 1.593 318 H HN -0.083 nan 8.280 nan 0.000 0.580 319 F N 1.278 121.292 119.950 0.106 0.000 2.551 319 F HA 0.256 4.443 4.527 -0.567 0.000 0.316 319 F C 0.522 176.357 175.800 0.057 0.000 1.089 319 F CA -0.983 57.069 58.000 0.087 0.000 0.915 319 F CB 2.193 41.246 39.000 0.089 0.000 1.186 319 F HN -0.149 nan 8.300 nan 0.000 0.456 320 E N 2.510 122.860 120.200 0.250 0.000 2.344 320 E HA 0.233 4.244 4.350 -0.566 0.000 0.270 320 E C -0.024 176.686 176.600 0.183 0.000 1.021 320 E CA 0.262 56.784 56.400 0.203 0.000 0.887 320 E CB 0.624 30.427 29.700 0.173 0.000 0.997 320 E HN 0.728 nan 8.360 nan 0.000 0.429 321 L N 2.931 124.246 121.223 0.155 0.000 2.878 321 L HA 0.060 4.060 4.340 -0.566 0.000 0.253 321 L C 1.467 178.378 176.870 0.069 0.000 1.135 321 L CA 0.475 55.374 54.840 0.099 0.000 0.943 321 L CB 0.600 42.709 42.059 0.084 0.000 1.307 321 L HN 0.617 nan 8.230 nan 0.000 0.545 322 T N -3.782 110.825 114.554 0.088 0.000 3.085 322 T HA 0.282 4.292 4.350 -0.566 0.000 0.264 322 T C 0.233 174.972 174.700 0.066 0.000 1.019 322 T CA -0.103 62.040 62.100 0.071 0.000 0.910 322 T CB 0.353 69.260 68.868 0.065 0.000 1.059 322 T HN -0.117 nan 8.240 nan 0.000 0.542 323 V N 2.718 122.667 119.914 0.059 0.000 2.380 323 V HA 0.482 4.262 4.120 -0.566 0.000 0.286 323 V C -0.617 175.500 176.094 0.037 0.000 1.015 323 V CA -1.163 61.161 62.300 0.040 0.000 0.834 323 V CB 1.160 33.006 31.823 0.039 0.000 1.009 323 V HN 0.314 nan 8.190 nan 0.000 0.428 324 N N 2.926 121.639 118.700 0.021 0.000 2.493 324 N HA 0.647 5.047 4.740 -0.566 0.000 0.275 324 N C -0.123 175.408 175.510 0.035 0.000 1.186 324 N CA 0.049 53.115 53.050 0.026 0.000 0.978 324 N CB 1.905 40.400 38.487 0.013 0.000 1.184 324 N HN 0.833 nan 8.380 nan 0.000 0.487 325 T N -2.236 112.351 114.554 0.055 0.000 2.883 325 T HA 0.634 4.644 4.350 -0.566 0.000 0.301 325 T C 0.844 175.592 174.700 0.081 0.000 1.158 325 T CA -0.319 61.817 62.100 0.059 0.000 1.007 325 T CB 1.104 70.005 68.868 0.055 0.000 1.186 325 T HN 0.361 nan 8.240 nan 0.000 0.499 326 A N 1.769 124.636 122.820 0.079 0.000 1.986 326 A HA -0.108 3.872 4.320 -0.566 0.000 0.220 326 A C 2.157 179.791 177.584 0.082 0.000 1.171 326 A CA 1.762 53.852 52.037 0.089 0.000 0.640 326 A CB -1.064 17.981 19.000 0.076 0.000 0.811 326 A HN 0.819 nan 8.150 nan 0.000 0.451 327 N N -0.106 118.637 118.700 0.072 0.000 2.171 327 N HA -0.028 4.372 4.740 -0.566 0.000 0.184 327 N C 1.676 177.234 175.510 0.081 0.000 1.021 327 N CA 1.327 54.418 53.050 0.068 0.000 0.854 327 N CB -0.352 38.171 38.487 0.060 0.000 0.994 327 N HN 0.575 nan 8.380 nan 0.000 0.426 328 I N 0.456 121.077 120.570 0.086 0.000 2.179 328 I HA -0.224 3.607 4.170 -0.566 0.000 0.242 328 I C 2.096 178.292 176.117 0.132 0.000 1.088 328 I CA 0.792 62.151 61.300 0.098 0.000 1.357 328 I CB -0.322 37.726 38.000 0.079 0.000 1.051 328 I HN -0.102 nan 8.210 nan 0.000 0.409 329 V N 0.753 120.749 119.914 0.137 0.000 2.287 329 V HA -0.327 3.454 4.120 -0.566 0.000 0.248 329 V C 2.495 178.674 176.094 0.142 0.000 1.053 329 V CA 2.244 64.647 62.300 0.172 0.000 1.027 329 V CB -0.681 31.259 31.823 0.196 0.000 0.646 329 V HN 0.489 nan 8.190 nan 0.000 0.447 330 E N 0.388 120.648 120.200 0.100 0.000 2.077 330 E HA -0.239 3.771 4.350 -0.566 0.000 0.193 330 E C 2.004 178.646 176.600 0.070 0.000 0.989 330 E CA 1.812 58.252 56.400 0.067 0.000 0.800 330 E CB -0.159 29.573 29.700 0.053 0.000 0.746 330 E HN 0.771 nan 8.360 nan 0.000 0.452 331 N N -1.002 117.752 118.700 0.089 0.000 2.270 331 N HA -0.158 4.242 4.740 -0.566 0.000 0.181 331 N C 1.633 177.209 175.510 0.111 0.000 1.016 331 N CA 0.716 53.815 53.050 0.082 0.000 0.870 331 N CB -0.143 38.394 38.487 0.083 0.000 0.979 331 N HN 0.190 nan 8.380 nan 0.000 0.431 332 Y N 2.039 122.357 120.300 0.029 0.000 2.163 332 Y HA -0.088 4.124 4.550 -0.564 0.000 0.288 332 Y C 2.380 178.295 175.900 0.024 0.000 1.136 332 Y CA 1.266 59.386 58.100 0.032 0.000 1.147 332 Y CB -0.575 37.914 38.460 0.049 0.000 0.987 332 Y HN 0.013 nan 8.280 nan 0.000 0.509 333 A N -0.704 122.130 122.820 0.023 0.000 1.873 333 A HA -0.256 3.724 4.320 -0.566 0.000 0.218 333 A C 2.322 179.841 177.584 -0.109 0.000 1.193 333 A CA 2.600 54.596 52.037 -0.069 0.000 0.629 333 A CB -1.507 17.491 19.000 -0.004 0.000 0.826 333 A HN 0.508 nan 8.150 nan 0.000 0.447 334 T N -0.519 114.002 114.554 -0.055 0.000 2.737 334 T HA -0.081 3.930 4.350 -0.566 0.000 0.265 334 T C 1.847 176.503 174.700 -0.073 0.000 1.038 334 T CA 1.502 63.573 62.100 -0.048 0.000 1.144 334 T CB -0.332 68.527 68.868 -0.014 0.000 0.866 334 T HN 0.265 nan 8.240 nan 0.000 0.434 335 L N 1.186 122.360 121.223 -0.082 0.000 2.046 335 L HA -0.083 3.917 4.340 -0.566 0.000 0.208 335 L C 2.667 179.447 176.870 -0.150 0.000 1.077 335 L CA 1.952 56.738 54.840 -0.090 0.000 0.747 335 L CB -0.568 41.458 42.059 -0.055 0.000 0.896 335 L HN 0.427 nan 8.230 nan 0.000 0.432 336 T N -4.920 109.470 114.554 -0.273 0.000 3.107 336 T HA 0.092 4.103 4.350 -0.566 0.000 0.249 336 T C 1.004 175.588 174.700 -0.194 0.000 1.096 336 T CA -0.185 61.742 62.100 -0.289 0.000 1.012 336 T CB -0.125 68.408 68.868 -0.559 0.000 0.977 336 T HN 0.179 nan 8.240 nan 0.000 0.527 337 R N 1.962 122.371 120.500 -0.153 0.000 3.251 337 R HA -0.133 3.868 4.340 -0.566 0.000 0.249 337 R C -0.273 175.972 176.300 -0.092 0.000 0.949 337 R CA 0.662 56.702 56.100 -0.101 0.000 0.645 337 R CB -2.392 27.863 30.300 -0.075 0.000 1.065 337 R HN 0.745 nan 8.270 nan 0.000 0.452 338 S N -0.962 114.673 115.700 -0.109 0.000 2.443 338 S HA 0.032 4.162 4.470 -0.566 0.000 0.284 338 S C 1.287 175.868 174.600 -0.030 0.000 1.206 338 S CA -0.211 57.952 58.200 -0.062 0.000 1.074 338 S CB 1.729 64.904 63.200 -0.042 0.000 0.963 338 S HN 0.499 nan 8.310 nan 0.000 0.501 339 E N 3.037 123.228 120.200 -0.014 0.000 2.130 339 E HA -0.232 3.778 4.350 -0.566 0.000 0.196 339 E C 1.825 178.423 176.600 -0.003 0.000 0.998 339 E CA 1.794 58.189 56.400 -0.008 0.000 0.806 339 E CB -0.229 29.472 29.700 0.002 0.000 0.738 339 E HN 0.952 nan 8.360 nan 0.000 0.459 340 T N -2.075 112.485 114.554 0.011 0.000 3.067 340 T HA 0.066 4.076 4.350 -0.566 0.000 0.257 340 T C 1.796 176.478 174.700 -0.029 0.000 1.105 340 T CA 0.216 62.322 62.100 0.009 0.000 1.104 340 T CB 0.039 68.934 68.868 0.044 0.000 0.925 340 T HN 0.119 nan 8.240 nan 0.000 0.498 341 L N -0.434 120.764 121.223 -0.042 0.000 2.408 341 L HA 0.266 4.267 4.340 -0.566 0.000 0.215 341 L C 2.215 179.034 176.870 -0.084 0.000 1.081 341 L CA -0.075 54.701 54.840 -0.107 0.000 0.840 341 L CB -0.267 41.755 42.059 -0.062 0.000 1.002 341 L HN 0.175 nan 8.230 nan 0.000 0.468 342 L N 1.092 122.285 121.223 -0.051 0.000 2.043 342 L HA -0.138 3.862 4.340 -0.566 0.000 0.212 342 L C -0.213 176.638 176.870 -0.032 0.000 1.075 342 L CA 2.213 57.031 54.840 -0.038 0.000 0.752 342 L CB -2.037 40.003 42.059 -0.032 0.000 0.891 342 L HN 0.131 nan 8.230 nan 0.000 0.432 343 P HA -0.126 nan 4.420 nan 0.000 0.226 343 P C 1.962 179.250 177.300 -0.021 0.000 1.146 343 P CA 1.019 64.106 63.100 -0.022 0.000 0.773 343 P CB 0.043 31.732 31.700 -0.018 0.000 0.772 344 L N -2.016 119.185 121.223 -0.037 0.000 2.270 344 L HA 0.019 4.019 4.340 -0.566 0.000 0.210 344 L C 0.707 177.572 176.870 -0.008 0.000 1.104 344 L CA 0.059 54.883 54.840 -0.026 0.000 0.804 344 L CB -0.480 41.540 42.059 -0.064 0.000 0.937 344 L HN -0.241 nan 8.230 nan 0.000 0.450 345 V N 1.659 121.566 119.914 -0.012 0.000 2.681 345 V HA -0.045 3.735 4.120 -0.566 0.000 0.306 345 V C 1.515 177.613 176.094 0.006 0.000 1.077 345 V CA 1.252 63.552 62.300 -0.000 0.000 1.224 345 V CB 0.022 31.842 31.823 -0.005 0.000 0.879 345 V HN 0.689 nan 8.190 nan 0.000 0.494 346 G N 3.777 112.586 108.800 0.014 0.000 2.269 346 G HA2 -0.266 3.354 3.960 -0.566 0.000 0.277 346 G HA3 -0.266 3.354 3.960 -0.566 0.000 0.277 346 G C 0.448 175.357 174.900 0.015 0.000 1.008 346 G CA 0.529 45.639 45.100 0.015 0.000 0.774 346 G HN 0.846 nan 8.290 nan 0.000 0.511 347 D N -0.180 120.231 120.400 0.018 0.000 2.340 347 D HA 0.232 4.532 4.640 -0.566 0.000 0.217 347 D C 1.667 177.983 176.300 0.026 0.000 1.081 347 D CA 0.561 54.572 54.000 0.018 0.000 0.842 347 D CB 0.211 41.020 40.800 0.015 0.000 0.934 347 D HN 0.523 nan 8.370 nan 0.000 0.511 348 K N -0.230 120.189 120.400 0.032 0.000 11.019 348 K HA -0.317 3.664 4.320 -0.566 0.000 0.526 348 K C 1.450 178.080 176.600 0.051 0.000 0.390 348 K CA 1.843 58.152 56.287 0.036 0.000 1.933 348 K CB -1.558 30.958 32.500 0.027 0.000 0.774 348 K HN 0.121 nan 8.250 nan 0.000 1.230 349 A N 0.487 123.336 122.820 0.049 0.000 2.072 349 A HA 0.002 3.982 4.320 -0.566 0.000 0.216 349 A C 1.663 179.306 177.584 0.099 0.000 1.156 349 A CA 1.715 53.790 52.037 0.064 0.000 0.701 349 A CB -0.204 18.819 19.000 0.038 0.000 0.816 349 A HN 0.381 nan 8.150 nan 0.000 0.458 350 K N -0.133 120.319 120.400 0.087 0.000 2.097 350 K HA 0.003 3.983 4.320 -0.566 0.000 0.206 350 K C 1.653 178.357 176.600 0.174 0.000 1.049 350 K CA 1.213 57.573 56.287 0.122 0.000 0.933 350 K CB -0.312 32.231 32.500 0.072 0.000 0.717 350 K HN 0.440 nan 8.250 nan 0.000 0.442 351 L N 0.798 122.097 121.223 0.127 0.000 2.056 351 L HA -0.221 3.780 4.340 -0.566 0.000 0.207 351 L C 2.473 179.441 176.870 0.163 0.000 1.078 351 L CA 1.379 56.300 54.840 0.135 0.000 0.749 351 L CB -0.284 41.828 42.059 0.088 0.000 0.901 351 L HN 0.233 nan 8.230 nan 0.000 0.433 352 Q N -1.422 118.459 119.800 0.136 0.000 2.167 352 Q HA -0.218 3.782 4.340 -0.566 0.000 0.202 352 Q C 2.167 178.244 176.000 0.128 0.000 0.970 352 Q CA 1.146 57.018 55.803 0.114 0.000 0.855 352 Q CB -0.086 28.706 28.738 0.091 0.000 0.911 352 Q HN 0.521 nan 8.270 nan 0.000 0.438 353 H N -0.790 118.332 119.070 0.085 0.000 2.403 353 H HA -0.126 4.091 4.556 -0.565 0.000 0.298 353 H C 1.662 177.053 175.328 0.106 0.000 1.059 353 H CA 1.131 57.225 56.048 0.076 0.000 1.363 353 H CB 0.121 29.926 29.762 0.072 0.000 1.410 353 H HN 0.293 nan 8.280 nan 0.000 0.528 354 Y N 1.105 121.430 120.300 0.042 0.000 2.181 354 Y HA -0.147 4.065 4.550 -0.564 0.000 0.288 354 Y C 2.689 178.576 175.900 -0.023 0.000 1.146 354 Y CA 1.760 59.866 58.100 0.009 0.000 1.164 354 Y CB -0.445 38.065 38.460 0.084 0.000 0.982 354 Y HN 0.269 nan 8.280 nan 0.000 0.515 355 A N -0.008 122.877 122.820 0.109 0.000 1.969 355 A HA -0.063 3.918 4.320 -0.566 0.000 0.218 355 A C 2.295 179.833 177.584 -0.078 0.000 1.169 355 A CA 1.545 53.598 52.037 0.026 0.000 0.635 355 A CB -1.245 17.802 19.000 0.079 0.000 0.810 355 A HN 0.544 nan 8.150 nan 0.000 0.445 356 A N -1.988 120.762 122.820 -0.117 0.000 2.067 356 A HA 0.053 4.034 4.320 -0.566 0.000 0.217 356 A C 2.162 179.609 177.584 -0.229 0.000 1.156 356 A CA 1.945 53.890 52.037 -0.154 0.000 0.683 356 A CB -0.562 18.357 19.000 -0.135 0.000 0.808 356 A HN 0.371 nan 8.150 nan 0.000 0.455 357 T N -0.850 113.527 114.554 -0.295 0.000 3.040 357 T HA 0.120 4.130 4.350 -0.566 0.000 0.252 357 T C 0.065 174.622 174.700 -0.238 0.000 1.064 357 T CA 1.352 63.268 62.100 -0.307 0.000 1.110 357 T CB 0.079 68.682 68.868 -0.441 0.000 0.921 357 T HN 0.372 nan 8.240 nan 0.000 0.480 358 T N 3.555 117.931 114.554 -0.298 0.000 2.930 358 T HA 0.443 4.453 4.350 -0.566 0.000 0.313 358 T C -2.848 171.751 174.700 -0.170 0.000 1.019 358 T CA -1.249 60.688 62.100 -0.271 0.000 1.004 358 T CB 1.973 70.468 68.868 -0.621 0.000 0.987 358 T HN -0.051 nan 8.240 nan 0.000 0.456 359 P HA 0.219 nan 4.420 nan 0.000 0.270 359 P C 1.004 178.243 177.300 -0.101 0.000 1.227 359 P CA -0.325 62.752 63.100 -0.039 0.000 0.788 359 P CB 0.680 32.389 31.700 0.016 0.000 0.926 360 I N 0.927 121.452 120.570 -0.074 0.000 2.208 360 I HA -0.236 3.594 4.170 -0.566 0.000 0.245 360 I C 1.974 177.984 176.117 -0.178 0.000 1.097 360 I CA 1.544 62.777 61.300 -0.112 0.000 1.363 360 I CB -0.336 37.620 38.000 -0.073 0.000 1.051 360 I HN 0.142 nan 8.210 nan 0.000 0.413 361 V N 0.286 120.107 119.914 -0.155 0.000 2.626 361 V HA -0.235 3.545 4.120 -0.566 0.000 0.252 361 V C 1.891 177.824 176.094 -0.269 0.000 1.067 361 V CA 1.655 63.847 62.300 -0.180 0.000 1.081 361 V CB -0.619 31.125 31.823 -0.133 0.000 0.686 361 V HN 0.408 nan 8.190 nan 0.000 0.468 362 D N -0.577 119.614 120.400 -0.348 0.000 2.162 362 D HA -0.099 4.201 4.640 -0.566 0.000 0.203 362 D C 2.063 177.896 176.300 -0.779 0.000 0.967 362 D CA 1.014 54.597 54.000 -0.695 0.000 0.840 362 D CB -0.054 40.344 40.800 -0.669 0.000 0.972 362 D HN 0.376 nan 8.370 nan 0.000 0.482 363 M N 1.150 120.550 119.600 -0.333 0.000 2.106 363 M HA -0.183 3.957 4.480 -0.566 0.000 0.259 363 M C 2.154 178.406 176.300 -0.080 0.000 1.068 363 M CA 1.572 56.850 55.300 -0.037 0.000 1.100 363 M CB 0.106 32.733 32.600 0.044 0.000 1.351 363 M HN -0.006 nan 8.290 nan 0.000 0.404 364 V N -1.463 118.308 119.914 -0.239 0.000 3.052 364 V HA -0.077 3.703 4.120 -0.566 0.000 0.254 364 V C 2.080 178.173 176.094 -0.001 0.000 1.100 364 V CA 1.421 63.654 62.300 -0.111 0.000 1.112 364 V CB -0.802 30.894 31.823 -0.212 0.000 0.738 364 V HN 0.567 nan 8.190 nan 0.000 0.469 365 R N -0.799 119.615 120.500 -0.144 0.000 2.091 365 R HA -0.103 3.897 4.340 -0.566 0.000 0.238 365 R C 1.957 178.320 176.300 0.105 0.000 1.136 365 R CA 2.353 58.393 56.100 -0.100 0.000 0.959 365 R CB -0.334 29.812 30.300 -0.257 0.000 0.856 365 R HN 0.569 nan 8.270 nan 0.000 0.437 366 F N -1.014 118.992 119.950 0.095 0.000 2.456 366 F HA 0.143 4.330 4.527 -0.566 0.000 0.298 366 F C 1.170 177.060 175.800 0.150 0.000 1.104 366 F CA 0.417 58.489 58.000 0.121 0.000 1.435 366 F CB 0.028 39.121 39.000 0.155 0.000 1.078 366 F HN -0.097 nan 8.300 nan 0.000 0.546 367 S N 1.292 117.207 115.700 0.358 0.000 2.359 367 S HA 0.322 4.452 4.470 -0.566 0.000 0.148 367 S C -2.823 171.991 174.600 0.358 0.000 1.610 367 S CA -1.238 57.153 58.200 0.319 0.000 1.274 367 S CB 0.106 63.499 63.200 0.323 0.000 1.380 367 S HN -0.223 nan 8.310 nan 0.000 0.380 368 P HA 0.626 nan 4.420 nan 0.000 0.274 368 P C -0.745 176.828 177.300 0.455 0.000 1.246 368 P CA -0.252 63.076 63.100 0.380 0.000 0.795 368 P CB 1.124 32.982 31.700 0.263 0.000 1.006 369 A N 0.739 123.905 122.820 0.577 0.000 2.599 369 A HA 0.404 4.384 4.320 -0.566 0.000 0.294 369 A C -0.990 176.814 177.584 0.366 0.000 1.055 369 A CA -0.728 51.495 52.037 0.310 0.000 0.683 369 A CB 1.051 20.086 19.000 0.059 0.000 1.278 369 A HN 0.553 nan 8.150 nan 0.000 0.412 370 Q N 1.507 121.268 119.800 -0.065 0.000 2.293 370 Q HA 0.503 4.504 4.340 -0.566 0.000 0.263 370 Q C -1.289 174.741 176.000 0.050 0.000 1.002 370 Q CA -0.039 55.739 55.803 -0.042 0.000 0.910 370 Q CB 1.038 29.518 28.738 -0.430 0.000 1.185 370 Q HN 0.458 nan 8.270 nan 0.000 0.401 371 L N 3.030 124.339 121.223 0.143 0.000 2.354 371 L HA 0.341 4.342 4.340 -0.566 0.000 0.269 371 L C -0.718 176.198 176.870 0.076 0.000 1.005 371 L CA -0.519 54.379 54.840 0.097 0.000 0.819 371 L CB 2.016 44.158 42.059 0.139 0.000 1.311 371 L HN 0.782 nan 8.230 nan 0.000 0.423 372 D N 1.285 121.709 120.400 0.041 0.000 2.312 372 D HA 0.434 4.735 4.640 -0.566 0.000 0.248 372 D C 0.884 177.201 176.300 0.028 0.000 1.086 372 D CA -0.010 54.010 54.000 0.033 0.000 0.948 372 D CB 0.976 41.786 40.800 0.016 0.000 1.162 372 D HN 0.591 nan 8.370 nan 0.000 0.446 373 A N 0.833 123.667 122.820 0.024 0.000 1.978 373 A HA -0.243 3.737 4.320 -0.566 0.000 0.220 373 A C 1.917 179.491 177.584 -0.016 0.000 1.170 373 A CA 1.428 53.470 52.037 0.008 0.000 0.636 373 A CB -0.783 18.226 19.000 0.015 0.000 0.810 373 A HN 0.751 nan 8.150 nan 0.000 0.448 374 E N -0.719 119.476 120.200 -0.009 0.000 2.158 374 E HA -0.013 3.997 4.350 -0.566 0.000 0.191 374 E C 2.302 178.888 176.600 -0.024 0.000 0.982 374 E CA 0.662 57.051 56.400 -0.018 0.000 0.823 374 E CB -0.168 29.530 29.700 -0.004 0.000 0.766 374 E HN 0.625 nan 8.360 nan 0.000 0.468 375 A N 1.464 124.279 122.820 -0.008 0.000 1.930 375 A HA -0.138 3.842 4.320 -0.566 0.000 0.217 375 A C 2.130 179.713 177.584 -0.002 0.000 1.175 375 A CA 0.692 52.730 52.037 0.002 0.000 0.627 375 A CB -0.531 18.478 19.000 0.014 0.000 0.815 375 A HN 0.221 nan 8.150 nan 0.000 0.443 376 L N -0.839 120.378 121.223 -0.011 0.000 1.970 376 L HA -0.169 3.831 4.340 -0.566 0.000 0.212 376 L C 2.452 179.238 176.870 -0.141 0.000 1.071 376 L CA 2.050 56.868 54.840 -0.036 0.000 0.751 376 L CB -0.330 41.706 42.059 -0.037 0.000 0.889 376 L HN 0.410 nan 8.230 nan 0.000 0.432 377 I N 0.069 120.502 120.570 -0.230 0.000 2.614 377 I HA -0.285 3.546 4.170 -0.566 0.000 0.258 377 I C 2.014 177.926 176.117 -0.343 0.000 1.189 377 I CA 1.008 62.000 61.300 -0.513 0.000 1.462 377 I CB -0.130 37.587 38.000 -0.471 0.000 1.092 377 I HN 0.359 nan 8.210 nan 0.000 0.442 378 N N -0.008 118.613 118.700 -0.131 0.000 2.331 378 N HA -0.150 4.250 4.740 -0.566 0.000 0.180 378 N C 1.680 177.190 175.510 -0.001 0.000 1.019 378 N CA 0.776 53.808 53.050 -0.030 0.000 0.881 378 N CB 0.014 38.496 38.487 -0.008 0.000 0.972 378 N HN 0.143 nan 8.380 nan 0.000 0.435 379 L N -0.025 121.191 121.223 -0.012 0.000 2.156 379 L HA 0.150 4.150 4.340 -0.566 0.000 0.208 379 L C -0.042 176.850 176.870 0.037 0.000 1.095 379 L CA 0.890 55.747 54.840 0.029 0.000 0.770 379 L CB -0.305 41.783 42.059 0.049 0.000 0.914 379 L HN 0.138 nan 8.230 nan 0.000 0.439 380 L N -0.501 120.720 121.223 -0.003 0.000 2.399 380 L HA 0.317 4.317 4.340 -0.566 0.000 0.265 380 L C 0.373 177.385 176.870 0.238 0.000 1.089 380 L CA 0.072 54.952 54.840 0.068 0.000 0.802 380 L CB 0.979 43.003 42.059 -0.059 0.000 1.180 380 L HN 0.085 nan 8.230 nan 0.000 0.454 381 R N 2.215 122.880 120.500 0.274 0.000 2.598 381 R HA 0.486 4.487 4.340 -0.566 0.000 0.279 381 R C -2.306 174.174 176.300 0.300 0.000 0.984 381 R CA -1.772 54.483 56.100 0.257 0.000 0.999 381 R CB 0.698 31.090 30.300 0.153 0.000 1.114 381 R HN 0.380 nan 8.270 nan 0.000 0.493 382 P HA 0.011 nan 4.420 nan 0.000 0.272 382 P C -0.499 176.805 177.300 0.006 0.000 1.223 382 P CA -0.329 62.728 63.100 -0.071 0.000 0.784 382 P CB 0.544 32.201 31.700 -0.072 0.000 0.923 383 L N 2.452 123.646 121.223 -0.048 0.000 2.416 383 L HA 0.329 4.329 4.340 -0.566 0.000 0.272 383 L C 0.116 177.044 176.870 0.098 0.000 1.161 383 L CA 0.431 55.276 54.840 0.008 0.000 0.845 383 L CB 0.214 42.193 42.059 -0.134 0.000 1.119 383 L HN 0.524 nan 8.230 nan 0.000 0.464 384 T N 2.439 117.029 114.554 0.060 0.000 2.906 384 T HA 0.625 4.635 4.350 -0.566 0.000 0.295 384 T C -2.773 171.795 174.700 -0.220 0.000 1.061 384 T CA -1.919 60.121 62.100 -0.099 0.000 1.000 384 T CB 1.655 70.481 68.868 -0.071 0.000 1.103 384 T HN 0.371 nan 8.240 nan 0.000 0.486 385 P HA 0.413 nan 4.420 nan 0.000 0.272 385 P C -0.695 176.449 177.300 -0.261 0.000 1.223 385 P CA -0.553 62.219 63.100 -0.548 0.000 0.784 385 P CB 0.548 31.727 31.700 -0.868 0.000 0.923 386 R N 1.054 121.426 120.500 -0.213 0.000 2.540 386 R HA 0.527 4.527 4.340 -0.566 0.000 0.287 386 R C -0.383 175.595 176.300 -0.537 0.000 0.980 386 R CA -0.833 55.053 56.100 -0.357 0.000 0.966 386 R CB 0.171 30.264 30.300 -0.345 0.000 1.106 386 R HN 0.342 nan 8.270 nan 0.000 0.480 387 L N 3.451 124.269 121.223 -0.676 0.000 2.307 387 L HA 0.414 4.414 4.340 -0.566 0.000 0.282 387 L C -1.021 175.250 176.870 -0.998 0.000 1.051 387 L CA -0.441 54.008 54.840 -0.652 0.000 0.804 387 L CB 0.652 42.438 42.059 -0.454 0.000 1.197 387 L HN 0.530 nan 8.230 nan 0.000 0.431 388 Y N 0.746 120.855 120.300 -0.317 0.000 2.373 388 Y HA 0.376 4.563 4.550 -0.606 0.000 0.336 388 Y C 0.493 176.234 175.900 -0.265 0.000 0.979 388 Y CA -0.851 57.075 58.100 -0.290 0.000 1.080 388 Y CB 1.787 40.115 38.460 -0.219 0.000 1.190 388 Y HN 0.499 nan 8.280 nan 0.000 0.446 389 S N 4.022 119.643 115.700 -0.132 0.000 2.537 389 S HA 0.240 4.370 4.470 -0.566 0.000 0.286 389 S C 0.195 174.742 174.600 -0.089 0.000 1.299 389 S CA -0.412 57.704 58.200 -0.139 0.000 1.067 389 S CB -0.005 63.095 63.200 -0.166 0.000 0.864 389 S HN 0.456 nan 8.310 nan 0.000 0.494 390 I N 2.288 122.791 120.570 -0.111 0.000 2.618 390 I HA 0.085 3.915 4.170 -0.566 0.000 0.284 390 I C 1.035 177.125 176.117 -0.045 0.000 1.146 390 I CA -0.061 61.161 61.300 -0.129 0.000 1.425 390 I CB 0.687 38.525 38.000 -0.270 0.000 1.383 390 I HN 0.798 nan 8.210 nan 0.000 0.562 391 A N 5.072 127.884 122.820 -0.012 0.000 2.460 391 A HA 0.340 4.320 4.320 -0.566 0.000 0.258 391 A C 0.409 178.001 177.584 0.012 0.000 1.300 391 A CA -0.030 52.019 52.037 0.021 0.000 0.913 391 A CB -0.240 18.810 19.000 0.083 0.000 1.031 391 A HN 0.706 nan 8.150 nan 0.000 0.512 392 S N -1.410 114.298 115.700 0.014 0.000 2.618 392 S HA 0.710 4.841 4.470 -0.566 0.000 0.277 392 S C -0.502 174.189 174.600 0.152 0.000 1.138 392 S CA -0.269 57.913 58.200 -0.031 0.000 0.844 392 S CB 1.508 64.507 63.200 -0.335 0.000 1.127 392 S HN 0.569 nan 8.310 nan 0.000 0.474 393 S N -0.009 115.741 115.700 0.083 0.000 2.472 393 S HA 0.334 4.464 4.470 -0.566 0.000 0.303 393 S C 0.651 175.236 174.600 -0.025 0.000 1.099 393 S CA -0.623 57.627 58.200 0.084 0.000 1.077 393 S CB 1.388 64.622 63.200 0.056 0.000 1.031 393 S HN 0.736 nan 8.310 nan 0.000 0.487 394 Q N 2.803 122.494 119.800 -0.181 0.000 2.291 394 Q HA -0.059 3.941 4.340 -0.566 0.000 0.205 394 Q C 2.239 178.171 176.000 -0.114 0.000 0.970 394 Q CA 1.257 56.928 55.803 -0.219 0.000 0.876 394 Q CB -0.297 28.193 28.738 -0.414 0.000 0.935 394 Q HN 0.908 nan 8.270 nan 0.000 0.455 395 A N 1.074 123.842 122.820 -0.086 0.000 2.024 395 A HA -0.256 3.725 4.320 -0.566 0.000 0.220 395 A C 1.897 179.464 177.584 -0.028 0.000 1.164 395 A CA 1.939 53.947 52.037 -0.049 0.000 0.643 395 A CB -0.193 18.786 19.000 -0.035 0.000 0.806 395 A HN 0.325 nan 8.150 nan 0.000 0.451 396 E N -1.433 118.752 120.200 -0.024 0.000 2.152 396 E HA 0.179 4.189 4.350 -0.566 0.000 0.195 396 E C 0.488 177.080 176.600 -0.014 0.000 0.934 396 E CA 0.396 56.790 56.400 -0.010 0.000 0.869 396 E CB -0.021 29.681 29.700 0.003 0.000 0.842 396 E HN 0.147 nan 8.360 nan 0.000 0.472 397 V N 0.925 120.817 119.914 -0.036 0.000 3.036 397 V HA 0.211 3.991 4.120 -0.566 0.000 0.308 397 V C 0.585 176.678 176.094 -0.002 0.000 1.070 397 V CA 0.067 62.350 62.300 -0.027 0.000 1.056 397 V CB 1.701 33.437 31.823 -0.145 0.000 1.084 397 V HN 0.324 nan 8.190 nan 0.000 0.471 398 E N 1.425 121.642 120.200 0.028 0.000 2.645 398 E HA 0.107 4.118 4.350 -0.566 0.000 0.198 398 E C 1.157 177.773 176.600 0.027 0.000 1.091 398 E CA -0.018 56.384 56.400 0.004 0.000 1.096 398 E CB -0.097 29.607 29.700 0.006 0.000 2.013 398 E HN 0.669 nan 8.360 nan 0.000 0.537 399 N N 1.552 120.281 118.700 0.048 0.000 2.744 399 N HA -0.151 4.249 4.740 -0.566 0.000 0.205 399 N C -1.108 174.460 175.510 0.098 0.000 1.178 399 N CA 1.001 54.090 53.050 0.065 0.000 0.963 399 N CB -0.144 38.374 38.487 0.052 0.000 0.993 399 N HN 0.223 nan 8.380 nan 0.000 0.452 400 E N -1.974 118.311 120.200 0.141 0.000 2.390 400 E HA 0.456 4.466 4.350 -0.566 0.000 0.277 400 E C -1.259 175.494 176.600 0.254 0.000 0.939 400 E CA -1.016 55.496 56.400 0.185 0.000 0.769 400 E CB 1.975 31.817 29.700 0.238 0.000 1.251 400 E HN -0.160 nan 8.360 nan 0.000 0.450 401 V N -0.392 119.636 119.914 0.191 0.000 2.588 401 V HA 0.469 4.249 4.120 -0.566 0.000 0.304 401 V C -0.706 175.492 176.094 0.173 0.000 1.042 401 V CA -0.873 61.449 62.300 0.036 0.000 0.877 401 V CB 1.277 32.984 31.823 -0.193 0.000 0.996 401 V HN 0.674 nan 8.190 nan 0.000 0.425 402 H N 1.864 120.866 119.070 -0.113 0.000 2.529 402 H HA 0.861 5.075 4.556 -0.571 0.000 0.348 402 H C -1.078 174.164 175.328 -0.143 0.000 1.152 402 H CA -0.947 55.018 56.048 -0.137 0.000 1.202 402 H CB 2.819 32.567 29.762 -0.023 0.000 1.562 402 H HN 0.515 nan 8.280 nan 0.000 0.515 403 V N 1.455 121.334 119.914 -0.058 0.000 3.114 403 V HA 0.253 4.034 4.120 -0.566 0.000 0.308 403 V C -0.699 175.388 176.094 -0.012 0.000 1.168 403 V CA -0.541 61.725 62.300 -0.057 0.000 1.015 403 V CB 2.703 34.442 31.823 -0.141 0.000 1.050 403 V HN 0.857 nan 8.190 nan 0.000 0.433 404 T N 3.052 117.640 114.554 0.057 0.000 2.963 404 T HA 0.463 4.473 4.350 -0.566 0.000 0.343 404 T C -0.738 173.989 174.700 0.044 0.000 1.146 404 T CA -0.211 61.976 62.100 0.144 0.000 1.016 404 T CB 0.868 69.918 68.868 0.303 0.000 1.046 404 T HN 0.351 nan 8.240 nan 0.000 0.496 405 V N 3.093 122.969 119.914 -0.062 0.000 2.311 405 V HA 0.563 4.343 4.120 -0.566 0.000 0.275 405 V C 0.972 177.053 176.094 -0.021 0.000 1.022 405 V CA -0.908 61.308 62.300 -0.139 0.000 0.830 405 V CB 1.350 32.948 31.823 -0.375 0.000 1.012 405 V HN 0.935 nan 8.190 nan 0.000 0.452 406 G N 3.715 112.554 108.800 0.065 0.000 2.360 406 G HA2 0.413 4.033 3.960 -0.566 0.000 0.279 406 G HA3 0.413 4.033 3.960 -0.566 0.000 0.279 406 G C -0.207 174.728 174.900 0.058 0.000 1.189 406 G CA -0.134 45.014 45.100 0.079 0.000 0.941 406 G HN 0.824 nan 8.290 nan 0.000 0.445 407 V N 4.034 123.968 119.914 0.033 0.000 2.407 407 V HA 0.458 4.239 4.120 -0.566 0.000 0.278 407 V C 0.105 176.230 176.094 0.052 0.000 1.037 407 V CA -0.696 61.618 62.300 0.024 0.000 0.900 407 V CB 1.338 33.154 31.823 -0.012 0.000 0.983 407 V HN 0.437 nan 8.190 nan 0.000 0.459 408 V N 8.439 128.394 119.914 0.068 0.000 2.397 408 V HA 0.410 4.190 4.120 -0.566 0.000 0.262 408 V C 0.661 176.843 176.094 0.146 0.000 1.047 408 V CA 0.139 62.511 62.300 0.119 0.000 1.003 408 V CB -0.560 31.340 31.823 0.127 0.000 1.037 408 V HN 0.925 nan 8.190 nan 0.000 0.480 409 R N 4.798 125.397 120.500 0.165 0.000 2.575 409 R HA 0.720 4.720 4.340 -0.566 0.000 0.293 409 R C -1.371 175.053 176.300 0.207 0.000 0.983 409 R CA -0.688 55.468 56.100 0.093 0.000 0.887 409 R CB 2.534 32.853 30.300 0.033 0.000 1.184 409 R HN 0.775 nan 8.270 nan 0.000 0.445 410 Y N -1.096 119.200 120.300 -0.006 0.000 2.713 410 Y HA 0.411 4.618 4.550 -0.572 0.000 0.335 410 Y C -1.767 174.130 175.900 -0.005 0.000 1.222 410 Y CA -1.487 56.611 58.100 -0.003 0.000 1.061 410 Y CB 1.207 39.663 38.460 -0.006 0.000 1.314 410 Y HN 0.546 nan 8.280 nan 0.000 0.453 411 D N 0.369 120.847 120.400 0.130 0.000 2.419 411 D HA 0.576 4.876 4.640 -0.566 0.000 0.234 411 D C -1.583 174.792 176.300 0.125 0.000 1.014 411 D CA -0.826 53.190 54.000 0.026 0.000 0.919 411 D CB 2.766 43.575 40.800 0.015 0.000 1.366 411 D HN 0.526 nan 8.370 nan 0.000 0.490 412 V N 2.050 122.011 119.914 0.078 0.000 2.357 412 V HA 0.172 3.952 4.120 -0.566 0.000 0.281 412 V C -0.141 176.047 176.094 0.158 0.000 1.015 412 V CA -0.690 61.693 62.300 0.139 0.000 0.827 412 V CB 0.704 32.597 31.823 0.116 0.000 1.018 412 V HN 0.715 nan 8.190 nan 0.000 0.432 413 E N 3.505 123.798 120.200 0.155 0.000 2.440 413 E HA -0.281 3.730 4.350 -0.566 0.000 0.246 413 E C 1.283 177.944 176.600 0.102 0.000 1.165 413 E CA 1.213 57.695 56.400 0.137 0.000 0.726 413 E CB -1.392 28.442 29.700 0.224 0.000 1.271 413 E HN 1.614 nan 8.360 nan 0.000 0.397 414 G N -0.659 108.182 108.800 0.068 0.000 2.176 414 G HA2 -0.282 3.338 3.960 -0.566 0.000 0.232 414 G HA3 -0.282 3.338 3.960 -0.566 0.000 0.232 414 G C 0.107 175.020 174.900 0.021 0.000 0.986 414 G CA 0.181 45.305 45.100 0.041 0.000 0.643 414 G HN 0.147 nan 8.290 nan 0.000 0.522 415 R N 0.546 121.055 120.500 0.015 0.000 2.445 415 R HA 0.716 4.717 4.340 -0.566 0.000 0.308 415 R C 0.382 176.638 176.300 -0.073 0.000 0.961 415 R CA -0.020 56.063 56.100 -0.028 0.000 0.862 415 R CB 1.467 31.745 30.300 -0.037 0.000 1.144 415 R HN 0.672 nan 8.270 nan 0.000 0.447 416 A N 4.624 127.389 122.820 -0.091 0.000 2.484 416 A HA 0.243 4.223 4.320 -0.566 0.000 0.268 416 A C 0.092 177.536 177.584 -0.232 0.000 1.114 416 A CA 0.034 51.986 52.037 -0.141 0.000 0.780 416 A CB 0.158 19.098 19.000 -0.100 0.000 1.061 416 A HN 0.442 nan 8.150 nan 0.000 0.505 417 R N 0.716 120.957 120.500 -0.431 0.000 2.919 417 R HA 0.894 4.894 4.340 -0.566 0.000 0.260 417 R C -0.564 175.337 176.300 -0.666 0.000 1.067 417 R CA -0.267 55.467 56.100 -0.610 0.000 1.003 417 R CB 2.001 31.773 30.300 -0.880 0.000 1.192 417 R HN 1.035 nan 8.270 nan 0.000 0.488 418 A N -0.358 122.208 122.820 -0.424 0.000 2.612 418 A HA 0.637 4.618 4.320 -0.566 0.000 0.293 418 A C -0.449 177.131 177.584 -0.006 0.000 1.075 418 A CA -0.356 51.580 52.037 -0.168 0.000 0.680 418 A CB 1.664 20.602 19.000 -0.103 0.000 1.279 418 A HN 0.659 nan 8.150 nan 0.000 0.411 419 G N -0.080 108.763 108.800 0.072 0.000 2.491 419 G HA2 0.447 4.068 3.960 -0.566 0.000 0.242 419 G HA3 0.447 4.068 3.960 -0.566 0.000 0.242 419 G C 1.054 175.918 174.900 -0.060 0.000 1.266 419 G CA 0.414 45.532 45.100 0.031 0.000 0.844 419 G HN 1.534 nan 8.290 nan 0.000 0.571 420 G N 1.462 110.171 108.800 -0.151 0.000 2.552 420 G HA2 0.001 3.622 3.960 -0.566 0.000 0.216 420 G HA3 0.001 3.622 3.960 -0.566 0.000 0.216 420 G C 1.979 176.563 174.900 -0.526 0.000 1.240 420 G CA 1.773 46.697 45.100 -0.293 0.000 0.796 420 G HN 0.977 nan 8.290 nan 0.000 0.568 421 A N 0.771 123.066 122.820 -0.875 0.000 1.929 421 A HA 0.057 4.038 4.320 -0.566 0.000 0.216 421 A C 2.729 180.283 177.584 -0.051 0.000 1.176 421 A CA 2.456 54.194 52.037 -0.497 0.000 0.628 421 A CB -0.635 18.137 19.000 -0.381 0.000 0.816 421 A HN 0.736 nan 8.150 nan 0.000 0.444 422 S N 0.408 116.083 115.700 -0.042 0.000 2.406 422 S HA -0.138 3.992 4.470 -0.566 0.000 0.228 422 S C 2.033 176.615 174.600 -0.029 0.000 1.020 422 S CA 1.555 59.744 58.200 -0.019 0.000 0.965 422 S CB -0.730 62.482 63.200 0.020 0.000 0.798 422 S HN 0.871 nan 8.310 nan 0.000 0.488 423 S N 0.690 116.383 115.700 -0.012 0.000 2.470 423 S HA 0.072 4.202 4.470 -0.566 0.000 0.225 423 S C 1.505 176.119 174.600 0.023 0.000 1.006 423 S CA 0.215 58.410 58.200 -0.009 0.000 0.934 423 S CB -0.845 62.348 63.200 -0.011 0.000 0.778 423 S HN 0.492 nan 8.310 nan 0.000 0.517 424 F N 2.514 122.423 119.950 -0.069 0.000 2.102 424 F HA 0.129 4.310 4.527 -0.576 0.000 0.298 424 F C 1.824 177.594 175.800 -0.049 0.000 1.105 424 F CA 1.260 59.242 58.000 -0.032 0.000 1.239 424 F CB -0.401 38.627 39.000 0.046 0.000 0.991 424 F HN 0.150 nan 8.300 nan 0.000 0.474 425 L N -0.109 121.039 121.223 -0.124 0.000 2.056 425 L HA -0.148 3.852 4.340 -0.566 0.000 0.207 425 L C 2.805 179.539 176.870 -0.227 0.000 1.078 425 L CA 1.174 55.879 54.840 -0.226 0.000 0.749 425 L CB -1.179 40.792 42.059 -0.146 0.000 0.901 425 L HN 0.253 nan 8.230 nan 0.000 0.433 426 A N -0.394 122.329 122.820 -0.161 0.000 1.898 426 A HA -0.179 3.801 4.320 -0.566 0.000 0.216 426 A C 1.715 179.217 177.584 -0.137 0.000 1.181 426 A CA 2.052 54.010 52.037 -0.132 0.000 0.620 426 A CB -0.223 18.722 19.000 -0.091 0.000 0.819 426 A HN 0.402 nan 8.150 nan 0.000 0.442 427 D N -2.223 118.087 120.400 -0.149 0.000 2.469 427 D HA 0.127 4.428 4.640 -0.566 0.000 0.240 427 D C 1.435 177.634 176.300 -0.168 0.000 1.087 427 D CA 0.297 54.219 54.000 -0.129 0.000 0.876 427 D CB 0.061 40.810 40.800 -0.085 0.000 1.160 427 D HN 0.356 nan 8.370 nan 0.000 0.497 428 R N 0.411 120.745 120.500 -0.277 0.000 2.509 428 R HA 0.283 4.283 4.340 -0.566 0.000 0.300 428 R C -0.497 175.578 176.300 -0.375 0.000 0.985 428 R CA 0.065 55.999 56.100 -0.277 0.000 1.092 428 R CB 1.948 32.139 30.300 -0.181 0.000 1.237 428 R HN -0.105 nan 8.270 nan 0.000 0.546 429 V N 1.400 121.073 119.914 -0.401 0.000 2.447 429 V HA 0.133 3.913 4.120 -0.566 0.000 0.292 429 V C 0.674 176.650 176.094 -0.197 0.000 1.021 429 V CA -0.756 61.360 62.300 -0.307 0.000 0.850 429 V CB 1.930 33.519 31.823 -0.390 0.000 1.005 429 V HN 0.055 nan 8.190 nan 0.000 0.426 430 E N 2.663 122.784 120.200 -0.132 0.000 1.949 430 E HA -0.068 3.942 4.350 -0.566 0.000 0.205 430 E C 0.129 176.674 176.600 -0.091 0.000 0.957 430 E CA 1.102 57.443 56.400 -0.098 0.000 0.886 430 E CB 0.320 29.979 29.700 -0.069 0.000 0.824 430 E HN 0.686 nan 8.360 nan 0.000 0.555 431 E N -0.866 119.292 120.200 -0.070 0.000 2.287 431 E HA 0.183 4.194 4.350 -0.566 0.000 0.274 431 E C -1.170 175.401 176.600 -0.048 0.000 0.896 431 E CA -0.043 56.319 56.400 -0.063 0.000 0.788 431 E CB 1.167 30.835 29.700 -0.054 0.000 1.244 431 E HN 0.316 nan 8.360 nan 0.000 0.408 432 E N 0.413 120.585 120.200 -0.048 0.000 4.129 432 E HA -0.162 3.849 4.350 -0.566 0.000 0.354 432 E C 0.498 177.084 176.600 -0.023 0.000 0.673 432 E CA 0.688 57.069 56.400 -0.032 0.000 1.347 432 E CB -1.429 28.257 29.700 -0.024 0.000 1.722 432 E HN 0.620 nan 8.360 nan 0.000 0.410 433 G N 1.166 109.947 108.800 -0.032 0.000 2.630 433 G HA2 0.172 3.792 3.960 -0.566 0.000 0.236 433 G HA3 0.172 3.792 3.960 -0.566 0.000 0.236 433 G C 0.018 174.916 174.900 -0.003 0.000 1.248 433 G CA -0.122 44.965 45.100 -0.021 0.000 0.844 433 G HN 0.099 nan 8.290 nan 0.000 0.588 434 E N -1.303 118.917 120.200 0.033 0.000 2.366 434 E HA 0.394 4.405 4.350 -0.566 0.000 0.266 434 E C 0.095 176.759 176.600 0.107 0.000 1.051 434 E CA -0.406 56.033 56.400 0.066 0.000 0.884 434 E CB 1.697 31.451 29.700 0.091 0.000 1.006 434 E HN 0.439 nan 8.360 nan 0.000 0.417 435 V N -0.191 119.794 119.914 0.118 0.000 2.841 435 V HA 0.558 4.338 4.120 -0.566 0.000 0.310 435 V C -0.742 175.461 176.094 0.181 0.000 1.090 435 V CA -1.176 61.236 62.300 0.187 0.000 0.930 435 V CB 1.876 33.786 31.823 0.145 0.000 1.014 435 V HN 0.565 nan 8.190 nan 0.000 0.425 436 R N 2.426 123.079 120.500 0.255 0.000 2.255 436 R HA 0.844 4.845 4.340 -0.566 0.000 0.326 436 R C -1.133 175.404 176.300 0.395 0.000 0.986 436 R CA -0.406 55.871 56.100 0.295 0.000 0.847 436 R CB 1.842 32.319 30.300 0.294 0.000 1.111 436 R HN 0.700 nan 8.270 nan 0.000 0.452 437 V N 5.054 125.165 119.914 0.329 0.000 2.925 437 V HA 0.654 4.434 4.120 -0.566 0.000 0.311 437 V C -1.289 174.990 176.094 0.309 0.000 1.104 437 V CA -0.654 61.768 62.300 0.205 0.000 0.954 437 V CB 1.958 33.825 31.823 0.074 0.000 1.022 437 V HN 0.692 nan 8.190 nan 0.000 0.427 438 F N 3.892 123.893 119.950 0.086 0.000 2.668 438 F HA 0.751 4.947 4.527 -0.552 0.000 0.309 438 F C -1.499 174.294 175.800 -0.011 0.000 1.117 438 F CA -1.286 56.761 58.000 0.077 0.000 0.951 438 F CB 1.169 40.246 39.000 0.127 0.000 1.323 438 F HN 0.158 nan 8.300 nan 0.000 0.451 439 I N 1.825 122.449 120.570 0.090 0.000 2.331 439 I HA 0.311 4.141 4.170 -0.566 0.000 0.292 439 I C -0.371 175.658 176.117 -0.146 0.000 0.998 439 I CA -0.389 60.830 61.300 -0.134 0.000 1.267 439 I CB 1.121 39.013 38.000 -0.180 0.000 1.386 439 I HN 0.788 nan 8.210 nan 0.000 0.476 440 E N 5.858 125.941 120.200 -0.195 0.000 2.035 440 E HA 0.264 4.275 4.350 -0.566 0.000 0.271 440 E C -0.756 175.771 176.600 -0.122 0.000 0.953 440 E CA -0.448 55.894 56.400 -0.097 0.000 0.777 440 E CB 0.375 30.046 29.700 -0.048 0.000 1.104 440 E HN 0.475 nan 8.360 nan 0.000 0.408 441 H N 2.932 122.066 119.070 0.106 0.000 2.732 441 H HA 0.200 4.419 4.556 -0.562 0.000 0.351 441 H C -0.181 175.205 175.328 0.097 0.000 1.090 441 H CA -0.096 56.017 56.048 0.108 0.000 1.431 441 H CB 0.697 30.526 29.762 0.112 0.000 1.447 441 H HN 0.328 nan 8.280 nan 0.000 0.582 442 N N 2.064 120.911 118.700 0.245 0.000 2.746 442 N HA 0.040 4.441 4.740 -0.566 0.000 0.250 442 N C -0.636 175.011 175.510 0.228 0.000 1.146 442 N CA -0.418 52.753 53.050 0.202 0.000 0.828 442 N CB 0.488 39.080 38.487 0.175 0.000 1.158 442 N HN 0.560 nan 8.380 nan 0.000 0.519 443 D N 1.101 121.611 120.400 0.184 0.000 2.378 443 D HA -0.007 4.294 4.640 -0.566 0.000 0.227 443 D C 0.041 176.440 176.300 0.165 0.000 1.012 443 D CA 0.595 54.690 54.000 0.157 0.000 0.905 443 D CB 0.211 41.074 40.800 0.104 0.000 0.895 443 D HN 0.562 nan 8.370 nan 0.000 0.532 444 N N -0.441 118.376 118.700 0.194 0.000 2.251 444 N HA 0.092 4.493 4.740 -0.566 0.000 0.217 444 N C -0.731 174.971 175.510 0.321 0.000 1.124 444 N CA -0.153 53.013 53.050 0.194 0.000 0.843 444 N CB 0.418 38.993 38.487 0.146 0.000 1.024 444 N HN -0.053 nan 8.380 nan 0.000 0.501 445 F N 1.332 121.408 119.950 0.211 0.000 3.090 445 F HA 0.430 4.637 4.527 -0.535 0.000 0.381 445 F C -1.169 174.860 175.800 0.383 0.000 1.231 445 F CA -0.619 57.581 58.000 0.334 0.000 1.177 445 F CB 0.530 39.691 39.000 0.267 0.000 1.598 445 F HN -0.258 nan 8.300 nan 0.000 0.589 446 R N 4.542 125.199 120.500 0.263 0.000 2.604 446 R HA 0.443 4.444 4.340 -0.566 0.000 0.270 446 R C -1.152 175.101 176.300 -0.079 0.000 1.052 446 R CA -0.990 55.169 56.100 0.097 0.000 0.902 446 R CB 2.432 32.798 30.300 0.110 0.000 1.233 446 R HN 0.551 nan 8.270 nan 0.000 0.455 447 L N 3.086 124.019 121.223 -0.485 0.000 2.499 447 L HA 0.137 4.137 4.340 -0.566 0.000 0.281 447 L C -1.617 175.152 176.870 -0.169 0.000 1.234 447 L CA -1.240 53.296 54.840 -0.506 0.000 0.839 447 L CB 0.075 41.773 42.059 -0.602 0.000 1.104 447 L HN 0.241 nan 8.230 nan 0.000 0.500 448 P HA 0.064 nan 4.420 nan 0.000 0.268 448 P C -0.703 176.510 177.300 -0.144 0.000 1.205 448 P CA -0.281 62.674 63.100 -0.242 0.000 0.771 448 P CB 0.543 31.941 31.700 -0.504 0.000 0.858 449 A N 3.036 125.810 122.820 -0.077 0.000 2.448 449 A HA 0.298 4.279 4.320 -0.566 0.000 0.239 449 A C 0.601 178.137 177.584 -0.080 0.000 1.080 449 A CA 0.181 52.181 52.037 -0.062 0.000 0.779 449 A CB -0.540 18.444 19.000 -0.028 0.000 1.026 449 A HN 0.744 nan 8.150 nan 0.000 0.499 450 N N -0.053 118.606 118.700 -0.068 0.000 2.413 450 N HA -0.096 4.304 4.740 -0.566 0.000 0.282 450 N C -2.129 173.325 175.510 -0.093 0.000 1.368 450 N CA 0.522 53.530 53.050 -0.070 0.000 0.627 450 N CB -0.275 38.175 38.487 -0.062 0.000 0.899 450 N HN 0.344 nan 8.380 nan 0.000 0.517 451 P HA -0.033 nan 4.420 nan 0.000 0.230 451 P C 0.672 177.928 177.300 -0.072 0.000 1.158 451 P CA 1.001 64.057 63.100 -0.074 0.000 0.769 451 P CB 0.399 32.065 31.700 -0.056 0.000 0.807 452 E N -0.842 119.313 120.200 -0.074 0.000 2.385 452 E HA 0.029 4.040 4.350 -0.566 0.000 0.194 452 E C 0.276 176.819 176.600 -0.096 0.000 1.013 452 E CA 0.384 56.737 56.400 -0.078 0.000 0.866 452 E CB -0.556 29.104 29.700 -0.068 0.000 0.832 452 E HN 0.128 nan 8.360 nan 0.000 0.500 453 T N 3.499 117.991 114.554 -0.104 0.000 2.870 453 T HA 0.152 4.162 4.350 -0.566 0.000 0.300 453 T C -2.456 172.190 174.700 -0.090 0.000 0.989 453 T CA -1.284 60.748 62.100 -0.113 0.000 1.139 453 T CB 0.899 69.658 68.868 -0.182 0.000 0.920 453 T HN -0.028 nan 8.240 nan 0.000 0.537 454 P HA 0.342 nan 4.420 nan 0.000 0.275 454 P C -0.826 176.599 177.300 0.209 0.000 1.228 454 P CA -0.525 62.575 63.100 -0.001 0.000 0.786 454 P CB 0.629 32.213 31.700 -0.194 0.000 0.927 455 V N 1.097 121.228 119.914 0.362 0.000 2.638 455 V HA 0.627 4.407 4.120 -0.566 0.000 0.306 455 V C -0.890 175.502 176.094 0.498 0.000 1.052 455 V CA -0.876 61.686 62.300 0.438 0.000 0.885 455 V CB 1.524 33.569 31.823 0.371 0.000 0.999 455 V HN 0.289 nan 8.190 nan 0.000 0.424 456 I N 6.091 126.907 120.570 0.410 0.000 2.362 456 I HA 0.539 4.370 4.170 -0.566 0.000 0.289 456 I C -0.121 176.069 176.117 0.121 0.000 0.994 456 I CA -0.451 60.971 61.300 0.203 0.000 1.158 456 I CB 1.806 39.820 38.000 0.023 0.000 1.315 456 I HN 0.557 nan 8.210 nan 0.000 0.451 457 M N 7.501 127.046 119.600 -0.091 0.000 2.167 457 M HA 0.534 4.675 4.480 -0.566 0.000 0.333 457 M C -0.841 175.203 176.300 -0.426 0.000 1.030 457 M CA -0.291 54.652 55.300 -0.596 0.000 0.963 457 M CB 1.916 33.780 32.600 -1.227 0.000 1.589 457 M HN 0.397 nan 8.290 nan 0.000 0.431 458 I N 2.586 122.995 120.570 -0.268 0.000 2.405 458 I HA 0.550 4.380 4.170 -0.566 0.000 0.280 458 I C 0.255 176.524 176.117 0.253 0.000 1.027 458 I CA -0.388 60.911 61.300 -0.002 0.000 1.161 458 I CB 1.396 39.359 38.000 -0.062 0.000 1.300 458 I HN 0.916 nan 8.210 nan 0.000 0.463 459 G N 7.187 116.188 108.800 0.335 0.000 3.582 459 G HA2 0.392 4.013 3.960 -0.566 0.000 0.302 459 G HA3 0.392 4.013 3.960 -0.566 0.000 0.302 459 G C -3.072 172.077 174.900 0.415 0.000 1.418 459 G CA -0.918 44.496 45.100 0.522 0.000 0.718 459 G HN 0.199 nan 8.290 nan 0.000 0.479 460 P HA 0.386 nan 4.420 nan 0.000 0.274 460 P C 1.182 178.526 177.300 0.073 0.000 1.231 460 P CA 1.178 64.224 63.100 -0.091 0.000 0.790 460 P CB 1.602 33.203 31.700 -0.165 0.000 0.951 461 G N 2.262 111.085 108.800 0.039 0.000 2.596 461 G HA2 -0.338 3.282 3.960 -0.566 0.000 0.295 461 G HA3 -0.338 3.282 3.960 -0.566 0.000 0.295 461 G C 1.029 176.167 174.900 0.398 0.000 1.240 461 G CA 1.073 46.314 45.100 0.235 0.000 0.985 461 G HN 0.707 nan 8.290 nan 0.000 0.555 462 T N -0.981 113.753 114.554 0.300 0.000 3.163 462 T HA 0.285 4.295 4.350 -0.566 0.000 0.260 462 T C 2.317 177.204 174.700 0.312 0.000 1.156 462 T CA 1.395 63.685 62.100 0.317 0.000 1.072 462 T CB -0.275 68.763 68.868 0.285 0.000 0.937 462 T HN 1.776 nan 8.240 nan 0.000 0.528 463 G N 1.381 110.343 108.800 0.270 0.000 2.535 463 G HA2 -0.067 3.553 3.960 -0.566 0.000 0.218 463 G HA3 -0.067 3.553 3.960 -0.566 0.000 0.218 463 G C 1.211 176.229 174.900 0.195 0.000 1.122 463 G CA 0.442 45.655 45.100 0.188 0.000 0.769 463 G HN 0.571 nan 8.290 nan 0.000 0.549 464 I N 1.108 121.901 120.570 0.370 0.000 2.756 464 I HA 0.076 3.906 4.170 -0.566 0.000 0.262 464 I C 2.765 179.033 176.117 0.252 0.000 1.225 464 I CA 0.880 62.453 61.300 0.453 0.000 1.472 464 I CB -0.079 38.235 38.000 0.523 0.000 1.094 464 I HN 0.159 nan 8.210 nan 0.000 0.454 465 A N 2.103 125.002 122.820 0.132 0.000 1.865 465 A HA -0.105 3.875 4.320 -0.566 0.000 0.217 465 A C 0.050 177.579 177.584 -0.091 0.000 1.191 465 A CA 2.048 54.128 52.037 0.073 0.000 0.623 465 A CB -2.268 16.776 19.000 0.074 0.000 0.826 465 A HN 0.433 nan 8.150 nan 0.000 0.444 466 P HA -0.093 nan 4.420 nan 0.000 0.226 466 P C 0.763 177.769 177.300 -0.491 0.000 1.153 466 P CA 0.765 63.612 63.100 -0.421 0.000 0.777 466 P CB -0.199 31.141 31.700 -0.599 0.000 0.794 467 F N 0.311 120.184 119.950 -0.130 0.000 2.416 467 F HA 0.137 4.337 4.527 -0.545 0.000 0.296 467 F C 2.771 178.736 175.800 0.274 0.000 1.099 467 F CA 0.157 58.135 58.000 -0.035 0.000 1.427 467 F CB -1.196 37.832 39.000 0.046 0.000 1.079 467 F HN -0.144 nan 8.300 nan 0.000 0.536 468 R N 0.709 121.437 120.500 0.380 0.000 2.081 468 R HA -0.114 3.886 4.340 -0.566 0.000 0.235 468 R C 2.341 178.703 176.300 0.102 0.000 1.131 468 R CA 1.320 57.493 56.100 0.122 0.000 0.960 468 R CB -0.408 29.759 30.300 -0.222 0.000 0.856 468 R HN 0.204 nan 8.270 nan 0.000 0.436 469 A N 0.492 123.385 122.820 0.122 0.000 1.902 469 A HA -0.156 3.824 4.320 -0.566 0.000 0.217 469 A C 1.890 179.683 177.584 0.348 0.000 1.181 469 A CA 1.165 53.322 52.037 0.199 0.000 0.623 469 A CB -0.643 18.494 19.000 0.228 0.000 0.818 469 A HN 0.340 nan 8.150 nan 0.000 0.443 470 F N -0.585 119.434 119.950 0.115 0.000 2.134 470 F HA -0.133 4.062 4.527 -0.552 0.000 0.299 470 F C 2.506 178.317 175.800 0.019 0.000 1.097 470 F CA 1.008 59.052 58.000 0.074 0.000 1.264 470 F CB -0.683 38.389 39.000 0.120 0.000 1.001 470 F HN 0.126 nan 8.300 nan 0.000 0.479 471 M N -0.496 119.224 119.600 0.200 0.000 2.200 471 M HA -0.143 3.997 4.480 -0.566 0.000 0.265 471 M C 2.062 178.299 176.300 -0.105 0.000 1.066 471 M CA 1.204 56.437 55.300 -0.113 0.000 1.127 471 M CB -1.430 30.907 32.600 -0.439 0.000 1.379 471 M HN 0.248 nan 8.290 nan 0.000 0.420 472 Q N -0.286 119.542 119.800 0.047 0.000 2.124 472 Q HA -0.246 3.754 4.340 -0.566 0.000 0.202 472 Q C 2.111 178.145 176.000 0.057 0.000 0.977 472 Q CA 1.567 57.428 55.803 0.096 0.000 0.850 472 Q CB -0.148 28.635 28.738 0.074 0.000 0.901 472 Q HN 0.468 nan 8.270 nan 0.000 0.429 473 Q N 0.839 120.669 119.800 0.050 0.000 2.046 473 Q HA -0.102 3.898 4.340 -0.566 0.000 0.200 473 Q C 1.813 177.808 176.000 -0.008 0.000 0.975 473 Q CA 1.479 57.290 55.803 0.014 0.000 0.836 473 Q CB 0.102 28.841 28.738 0.001 0.000 0.896 473 Q HN 0.156 nan 8.270 nan 0.000 0.428 474 R N -0.535 119.955 120.500 -0.017 0.000 2.115 474 R HA 0.038 4.038 4.340 -0.566 0.000 0.226 474 R C 2.223 178.521 176.300 -0.004 0.000 1.100 474 R CA 0.875 56.959 56.100 -0.027 0.000 0.980 474 R CB -0.334 29.946 30.300 -0.034 0.000 0.875 474 R HN 0.350 nan 8.270 nan 0.000 0.445 475 A N 1.301 124.129 122.820 0.013 0.000 1.877 475 A HA -0.131 3.849 4.320 -0.566 0.000 0.216 475 A C 2.356 179.973 177.584 0.055 0.000 1.186 475 A CA 1.746 53.826 52.037 0.071 0.000 0.620 475 A CB -0.598 18.519 19.000 0.195 0.000 0.822 475 A HN 0.383 nan 8.150 nan 0.000 0.443 476 A N -0.236 122.608 122.820 0.041 0.000 1.902 476 A HA -0.162 3.818 4.320 -0.566 0.000 0.217 476 A C 1.648 179.236 177.584 0.007 0.000 1.181 476 A CA 1.832 53.883 52.037 0.023 0.000 0.623 476 A CB -0.482 18.526 19.000 0.013 0.000 0.818 476 A HN 0.438 nan 8.150 nan 0.000 0.443 477 D N -0.672 119.726 120.400 -0.003 0.000 2.355 477 D HA 0.053 4.353 4.640 -0.566 0.000 0.218 477 D C 0.004 176.298 176.300 -0.010 0.000 1.004 477 D CA 0.459 54.450 54.000 -0.014 0.000 0.880 477 D CB -0.051 40.733 40.800 -0.027 0.000 0.911 477 D HN 0.248 nan 8.370 nan 0.000 0.528 478 E N 0.054 120.254 120.200 0.000 0.000 2.228 478 E HA -0.206 3.804 4.350 -0.566 0.000 0.213 478 E C -0.548 176.049 176.600 -0.006 0.000 1.282 478 E CA 0.301 56.704 56.400 0.005 0.000 0.707 478 E CB -1.750 27.954 29.700 0.007 0.000 1.150 478 E HN 0.332 nan 8.360 nan 0.000 0.362 479 A N 1.404 124.216 122.820 -0.014 0.000 2.492 479 A HA 0.359 4.339 4.320 -0.566 0.000 0.254 479 A C -0.979 176.593 177.584 -0.020 0.000 1.091 479 A CA -0.552 51.470 52.037 -0.025 0.000 0.768 479 A CB 0.451 19.427 19.000 -0.038 0.000 1.028 479 A HN 0.094 nan 8.150 nan 0.000 0.498 480 P HA 0.091 nan 4.420 nan 0.000 0.240 480 P C 0.908 178.182 177.300 -0.042 0.000 1.190 480 P CA 0.622 63.705 63.100 -0.029 0.000 0.781 480 P CB 0.048 31.727 31.700 -0.035 0.000 0.931 481 G N 1.333 110.102 108.800 -0.051 0.000 2.391 481 G HA2 -0.010 3.610 3.960 -0.566 0.000 0.234 481 G HA3 -0.010 3.610 3.960 -0.566 0.000 0.234 481 G C -0.092 174.780 174.900 -0.046 0.000 1.284 481 G CA -0.313 44.746 45.100 -0.069 0.000 0.873 481 G HN 0.115 nan 8.290 nan 0.000 0.549 482 K N 1.850 122.183 120.400 -0.112 0.000 2.295 482 K HA 0.129 4.109 4.320 -0.566 0.000 0.270 482 K C -0.293 176.423 176.600 0.194 0.000 1.011 482 K CA -0.110 56.144 56.287 -0.054 0.000 0.953 482 K CB 0.566 32.819 32.500 -0.412 0.000 0.956 482 K HN 0.450 nan 8.250 nan 0.000 0.477 483 N N 1.648 120.563 118.700 0.358 0.000 2.296 483 N HA 0.249 4.649 4.740 -0.566 0.000 0.294 483 N C -1.576 174.209 175.510 0.458 0.000 1.033 483 N CA -0.537 52.755 53.050 0.404 0.000 0.839 483 N CB 1.566 40.178 38.487 0.209 0.000 1.395 483 N HN 0.510 nan 8.380 nan 0.000 0.479 484 W N 3.469 124.855 121.300 0.142 0.000 2.619 484 W HA 0.504 4.825 4.660 -0.565 0.000 0.327 484 W C -1.647 174.769 176.519 -0.171 0.000 1.027 484 W CA -1.014 56.229 57.345 -0.170 0.000 1.233 484 W CB 0.741 29.838 29.460 -0.606 0.000 1.370 484 W HN 0.360 nan 8.180 nan 0.000 0.453 485 L N 6.423 127.733 121.223 0.144 0.000 2.341 485 L HA 0.670 4.670 4.340 -0.566 0.000 0.278 485 L C -1.774 174.975 176.870 -0.201 0.000 1.005 485 L CA -0.350 54.429 54.840 -0.102 0.000 0.818 485 L CB 1.154 43.034 42.059 -0.298 0.000 1.259 485 L HN 0.191 nan 8.230 nan 0.000 0.418 486 F N 5.944 125.796 119.950 -0.163 0.000 2.375 486 F HA 0.519 4.704 4.527 -0.570 0.000 0.361 486 F C -0.622 175.142 175.800 -0.060 0.000 1.117 486 F CA -0.245 57.667 58.000 -0.146 0.000 1.037 486 F CB 1.414 40.270 39.000 -0.240 0.000 1.192 486 F HN 0.369 nan 8.300 nan 0.000 0.452 487 F N 2.031 121.894 119.950 -0.144 0.000 2.576 487 F HA 0.876 5.055 4.527 -0.580 0.000 0.313 487 F C -0.397 175.177 175.800 -0.378 0.000 1.078 487 F CA -0.816 57.066 58.000 -0.197 0.000 0.921 487 F CB 2.031 40.901 39.000 -0.216 0.000 1.232 487 F HN 0.471 nan 8.300 nan 0.000 0.459 488 G N 3.119 111.176 108.800 -1.239 0.000 2.660 488 G HA2 0.596 4.217 3.960 -0.566 0.000 0.294 488 G HA3 0.596 4.217 3.960 -0.566 0.000 0.294 488 G C -2.126 172.126 174.900 -1.081 0.000 1.369 488 G CA -0.737 43.716 45.100 -1.078 0.000 0.912 488 G HN 0.721 nan 8.290 nan 0.000 0.479 489 N N -0.725 117.617 118.700 -0.597 0.000 3.951 489 N HA 0.308 4.708 4.740 -0.566 0.000 0.222 489 N C -2.360 173.193 175.510 0.071 0.000 1.352 489 N CA -0.875 52.081 53.050 -0.157 0.000 0.852 489 N CB 1.915 40.419 38.487 0.028 0.000 1.444 489 N HN 0.118 nan 8.380 nan 0.000 0.473 490 P HA -0.031 nan 4.420 nan 0.000 0.214 490 P C -0.496 176.703 177.300 -0.167 0.000 1.162 490 P CA 1.683 64.727 63.100 -0.094 0.000 0.879 490 P CB 0.108 31.735 31.700 -0.121 0.000 0.786 491 H N -2.707 116.506 119.070 0.237 0.000 2.658 491 H HA 0.131 4.347 4.556 -0.567 0.000 0.337 491 H C 0.428 175.578 175.328 -0.296 0.000 1.009 491 H CA -0.918 55.159 56.048 0.048 0.000 1.231 491 H CB 1.132 30.902 29.762 0.014 0.000 1.508 491 H HN -0.070 nan 8.280 nan 0.000 0.517 492 F N 3.103 122.491 119.950 -0.936 0.000 2.091 492 F HA -0.275 3.914 4.527 -0.562 0.000 0.299 492 F C 2.042 177.517 175.800 -0.542 0.000 1.103 492 F CA 1.975 58.980 58.000 -1.659 0.000 1.228 492 F CB 0.035 38.234 39.000 -1.335 0.000 0.984 492 F HN 0.445 nan 8.300 nan 0.000 0.477 493 T N -0.321 114.176 114.554 -0.095 0.000 2.867 493 T HA -0.108 3.902 4.350 -0.566 0.000 0.268 493 T C 1.596 176.263 174.700 -0.054 0.000 1.057 493 T CA 1.590 63.691 62.100 0.002 0.000 1.136 493 T CB -0.075 68.811 68.868 0.030 0.000 0.874 493 T HN 0.318 nan 8.240 nan 0.000 0.466 494 E N 0.393 120.580 120.200 -0.021 0.000 2.413 494 E HA 0.094 4.105 4.350 -0.566 0.000 0.203 494 E C 0.335 176.979 176.600 0.074 0.000 0.957 494 E CA 0.455 56.865 56.400 0.017 0.000 0.950 494 E CB 0.444 30.161 29.700 0.029 0.000 0.957 494 E HN 0.458 nan 8.360 nan 0.000 0.497 495 D N 0.157 120.638 120.400 0.135 0.000 2.650 495 D HA 0.046 4.346 4.640 -0.566 0.000 0.265 495 D C -0.518 176.098 176.300 0.527 0.000 1.339 495 D CA -0.299 53.873 54.000 0.288 0.000 0.816 495 D CB 0.213 41.214 40.800 0.334 0.000 1.091 495 D HN -0.065 nan 8.370 nan 0.000 0.483 496 F N 2.916 122.952 119.950 0.144 0.000 2.499 496 F HA 0.297 4.481 4.527 -0.572 0.000 0.353 496 F C 0.213 176.055 175.800 0.070 0.000 1.196 496 F CA -1.173 56.969 58.000 0.236 0.000 1.244 496 F CB -0.454 38.428 39.000 -0.196 0.000 1.577 496 F HN -0.116 nan 8.300 nan 0.000 0.614 497 L N 6.308 127.734 121.223 0.338 0.000 2.559 497 L HA -0.098 3.902 4.340 -0.566 0.000 0.274 497 L C 0.256 177.161 176.870 0.059 0.000 1.205 497 L CA 0.109 54.969 54.840 0.032 0.000 0.907 497 L CB -0.379 41.752 42.059 0.120 0.000 1.153 497 L HN 0.581 nan 8.230 nan 0.000 0.490 498 Y N 0.842 121.105 120.300 -0.062 0.000 4.177 498 Y HA -0.354 3.848 4.550 -0.580 0.000 0.227 498 Y C 1.734 177.389 175.900 -0.409 0.000 1.154 498 Y CA 0.900 58.835 58.100 -0.275 0.000 1.887 498 Y CB -2.067 36.154 38.460 -0.398 0.000 1.594 498 Y HN 0.748 nan 8.280 nan 0.000 0.668 499 Q N -0.922 118.666 119.800 -0.352 0.000 2.135 499 Q HA -0.127 3.874 4.340 -0.566 0.000 0.204 499 Q C 1.750 177.513 176.000 -0.394 0.000 0.981 499 Q CA 2.321 57.678 55.803 -0.743 0.000 0.856 499 Q CB -0.783 27.046 28.738 -1.515 0.000 0.902 499 Q HN 0.420 nan 8.270 nan 0.000 0.425 500 V N 1.422 121.161 119.914 -0.292 0.000 2.490 500 V HA -0.242 3.539 4.120 -0.566 0.000 0.250 500 V C 2.162 178.113 176.094 -0.237 0.000 1.061 500 V CA 2.168 64.344 62.300 -0.206 0.000 1.064 500 V CB -0.770 30.948 31.823 -0.175 0.000 0.670 500 V HN 0.425 nan 8.190 nan 0.000 0.461 501 E N -0.646 119.342 120.200 -0.353 0.000 2.072 501 E HA -0.224 3.786 4.350 -0.566 0.000 0.191 501 E C 2.115 178.451 176.600 -0.439 0.000 0.985 501 E CA 1.721 57.803 56.400 -0.530 0.000 0.801 501 E CB -0.233 29.055 29.700 -0.686 0.000 0.750 501 E HN 0.766 nan 8.360 nan 0.000 0.452 502 W N 1.656 122.962 121.300 0.009 0.000 2.355 502 W HA -0.164 4.149 4.660 -0.578 0.000 0.309 502 W C 2.524 179.112 176.519 0.114 0.000 1.206 502 W CA 0.474 57.919 57.345 0.168 0.000 1.284 502 W CB -0.242 29.309 29.460 0.151 0.000 1.145 502 W HN 0.072 nan 8.180 nan 0.000 0.502 503 Q N 0.475 120.413 119.800 0.229 0.000 2.135 503 Q HA -0.176 3.824 4.340 -0.566 0.000 0.204 503 Q C 2.162 178.217 176.000 0.091 0.000 0.981 503 Q CA 1.458 57.356 55.803 0.159 0.000 0.856 503 Q CB -0.425 28.368 28.738 0.091 0.000 0.902 503 Q HN 0.408 nan 8.270 nan 0.000 0.425 504 R N -0.342 120.145 120.500 -0.021 0.000 2.075 504 R HA -0.129 3.871 4.340 -0.566 0.000 0.232 504 R C 2.010 178.309 176.300 -0.002 0.000 1.126 504 R CA 1.234 57.286 56.100 -0.080 0.000 0.963 504 R CB -0.347 29.815 30.300 -0.230 0.000 0.858 504 R HN 0.286 nan 8.270 nan 0.000 0.435 505 Y N 0.857 121.207 120.300 0.083 0.000 2.181 505 Y HA -0.189 4.019 4.550 -0.569 0.000 0.288 505 Y C 2.482 178.459 175.900 0.129 0.000 1.146 505 Y CA 0.690 58.863 58.100 0.121 0.000 1.164 505 Y CB -0.727 37.861 38.460 0.214 0.000 0.982 505 Y HN -0.204 nan 8.280 nan 0.000 0.515 506 V N 0.217 120.316 119.914 0.308 0.000 2.343 506 V HA -0.319 3.461 4.120 -0.566 0.000 0.247 506 V C 2.370 178.547 176.094 0.138 0.000 1.051 506 V CA 2.268 64.691 62.300 0.204 0.000 1.036 506 V CB -0.610 31.328 31.823 0.192 0.000 0.654 506 V HN 0.331 nan 8.190 nan 0.000 0.451 507 K N 0.553 121.022 120.400 0.116 0.000 2.057 507 K HA -0.190 3.790 4.320 -0.566 0.000 0.207 507 K C 1.831 178.473 176.600 0.070 0.000 1.049 507 K CA 1.835 58.167 56.287 0.075 0.000 0.931 507 K CB -0.197 32.333 32.500 0.050 0.000 0.714 507 K HN 0.529 nan 8.250 nan 0.000 0.440 508 E N -0.709 119.543 120.200 0.088 0.000 2.511 508 E HA 0.039 4.049 4.350 -0.566 0.000 0.196 508 E C 0.590 177.246 176.600 0.094 0.000 1.066 508 E CA 0.376 56.826 56.400 0.083 0.000 0.871 508 E CB 0.166 29.921 29.700 0.092 0.000 0.863 508 E HN 0.624 nan 8.360 nan 0.000 0.520 509 G N 1.333 110.196 108.800 0.105 0.000 2.153 509 G HA2 -0.336 3.284 3.960 -0.566 0.000 0.252 509 G HA3 -0.336 3.284 3.960 -0.566 0.000 0.252 509 G C 0.962 175.922 174.900 0.100 0.000 0.994 509 G CA 0.550 45.703 45.100 0.089 0.000 0.698 509 G HN 0.393 nan 8.290 nan 0.000 0.521 510 V N -1.370 118.631 119.914 0.145 0.000 2.599 510 V HA 0.486 4.266 4.120 -0.566 0.000 0.245 510 V C 1.261 177.424 176.094 0.116 0.000 1.046 510 V CA 1.413 63.783 62.300 0.117 0.000 1.065 510 V CB 0.072 31.971 31.823 0.127 0.000 0.703 510 V HN 0.604 nan 8.190 nan 0.000 0.464 511 L N 1.742 123.067 121.223 0.171 0.000 2.283 511 L HA 0.425 4.425 4.340 -0.566 0.000 0.287 511 L C 1.220 178.168 176.870 0.129 0.000 1.073 511 L CA 0.910 55.854 54.840 0.173 0.000 0.822 511 L CB 0.542 42.761 42.059 0.267 0.000 1.186 511 L HN 0.322 nan 8.230 nan 0.000 0.436 512 T N 4.258 118.885 114.554 0.121 0.000 2.851 512 T HA 0.132 4.143 4.350 -0.566 0.000 0.262 512 T C 0.605 175.269 174.700 -0.060 0.000 1.043 512 T CA 0.910 63.058 62.100 0.079 0.000 1.140 512 T CB -0.011 68.982 68.868 0.209 0.000 0.872 512 T HN 0.494 nan 8.240 nan 0.000 0.446 513 R N 0.280 120.669 120.500 -0.186 0.000 2.740 513 R HA 0.699 4.700 4.340 -0.566 0.000 0.273 513 R C -1.802 174.338 176.300 -0.266 0.000 0.998 513 R CA -0.890 54.933 56.100 -0.462 0.000 0.900 513 R CB 1.870 31.356 30.300 -1.355 0.000 1.223 513 R HN 0.101 nan 8.270 nan 0.000 0.466 514 I N -1.095 119.353 120.570 -0.204 0.000 2.752 514 I HA 0.421 4.252 4.170 -0.566 0.000 0.295 514 I C -1.398 174.621 176.117 -0.163 0.000 1.219 514 I CA -0.766 60.459 61.300 -0.124 0.000 1.030 514 I CB 2.493 40.474 38.000 -0.031 0.000 1.259 514 I HN 0.436 nan 8.210 nan 0.000 0.423 515 D N 4.643 124.864 120.400 -0.298 0.000 2.505 515 D HA 0.705 5.005 4.640 -0.566 0.000 0.249 515 D C -1.251 174.922 176.300 -0.210 0.000 1.082 515 D CA -0.323 53.527 54.000 -0.250 0.000 0.839 515 D CB 2.036 42.628 40.800 -0.346 0.000 1.317 515 D HN 0.207 nan 8.370 nan 0.000 0.497 516 L N 1.789 122.891 121.223 -0.201 0.000 2.329 516 L HA 0.758 4.758 4.340 -0.566 0.000 0.279 516 L C -0.427 176.059 176.870 -0.641 0.000 1.014 516 L CA -1.059 53.504 54.840 -0.461 0.000 0.814 516 L CB 1.338 43.238 42.059 -0.264 0.000 1.257 516 L HN 0.524 nan 8.230 nan 0.000 0.424 517 A N 3.607 125.870 122.820 -0.929 0.000 2.323 517 A HA 0.596 4.576 4.320 -0.566 0.000 0.305 517 A C -1.568 175.496 177.584 -0.867 0.000 1.275 517 A CA -0.462 51.157 52.037 -0.696 0.000 0.804 517 A CB 0.099 18.850 19.000 -0.415 0.000 1.152 517 A HN 0.680 nan 8.150 nan 0.000 0.487 518 W N 2.950 124.145 121.300 -0.176 0.000 2.309 518 W HA 0.394 4.712 4.660 -0.570 0.000 0.332 518 W C 1.352 177.709 176.519 -0.270 0.000 0.962 518 W CA -0.393 56.843 57.345 -0.182 0.000 1.497 518 W CB 1.421 30.849 29.460 -0.053 0.000 1.308 518 W HN 0.750 nan 8.180 nan 0.000 0.384 519 S N 2.324 117.881 115.700 -0.238 0.000 2.407 519 S HA -0.305 3.825 4.470 -0.566 0.000 0.244 519 S C 1.631 176.093 174.600 -0.230 0.000 1.077 519 S CA 1.881 59.840 58.200 -0.402 0.000 1.159 519 S CB 0.006 63.024 63.200 -0.303 0.000 1.045 519 S HN 0.548 nan 8.310 nan 0.000 0.438 520 R N -0.278 120.089 120.500 -0.222 0.000 2.546 520 R HA 0.245 4.245 4.340 -0.566 0.000 0.320 520 R C 0.241 176.467 176.300 -0.123 0.000 1.021 520 R CA 0.026 55.992 56.100 -0.223 0.000 1.088 520 R CB 0.246 30.316 30.300 -0.383 0.000 1.278 520 R HN 0.214 nan 8.270 nan 0.000 0.557 521 D N 1.138 121.525 120.400 -0.022 0.000 2.355 521 D HA -0.051 4.249 4.640 -0.566 0.000 0.218 521 D C 0.516 176.851 176.300 0.058 0.000 1.004 521 D CA 0.864 54.912 54.000 0.081 0.000 0.880 521 D CB 0.500 41.382 40.800 0.138 0.000 0.911 521 D HN 0.206 nan 8.370 nan 0.000 0.528 522 Q N -1.746 118.071 119.800 0.027 0.000 2.814 522 Q HA 0.243 4.244 4.340 -0.566 0.000 0.322 522 Q C 0.248 176.255 176.000 0.011 0.000 0.861 522 Q CA -0.617 55.199 55.803 0.021 0.000 0.773 522 Q CB 0.579 29.327 28.738 0.017 0.000 1.423 522 Q HN -0.324 nan 8.270 nan 0.000 0.495 523 K N 0.722 121.129 120.400 0.012 0.000 2.057 523 K HA -0.096 3.884 4.320 -0.566 0.000 0.207 523 K C 0.368 176.972 176.600 0.007 0.000 1.049 523 K CA 2.052 58.346 56.287 0.012 0.000 0.931 523 K CB -0.259 32.248 32.500 0.013 0.000 0.714 523 K HN 0.715 nan 8.250 nan 0.000 0.440 524 E N 1.292 121.493 120.200 0.001 0.000 2.266 524 E HA 0.175 4.186 4.350 -0.566 0.000 0.277 524 E C -0.788 175.794 176.600 -0.030 0.000 1.018 524 E CA -0.900 55.498 56.400 -0.002 0.000 0.840 524 E CB 0.838 30.540 29.700 0.002 0.000 1.082 524 E HN -0.209 nan 8.360 nan 0.000 0.395 525 K N 2.284 122.671 120.400 -0.020 0.000 2.383 525 K HA 0.201 4.181 4.320 -0.566 0.000 0.286 525 K C -0.608 175.869 176.600 -0.206 0.000 1.051 525 K CA -0.379 55.846 56.287 -0.103 0.000 0.974 525 K CB 1.077 33.647 32.500 0.116 0.000 0.968 525 K HN 0.377 nan 8.250 nan 0.000 0.475 526 V N 4.517 124.162 119.914 -0.447 0.000 2.581 526 V HA 0.430 4.210 4.120 -0.566 0.000 0.303 526 V C -0.761 174.879 176.094 -0.758 0.000 1.041 526 V CA -0.857 61.218 62.300 -0.375 0.000 0.907 526 V CB 0.892 32.586 31.823 -0.215 0.000 0.994 526 V HN 0.574 nan 8.190 nan 0.000 0.442 527 Y N 0.980 121.220 120.300 -0.101 0.000 2.634 527 Y HA 0.446 4.655 4.550 -0.570 0.000 0.340 527 Y C 1.085 176.902 175.900 -0.137 0.000 1.058 527 Y CA -0.641 57.378 58.100 -0.134 0.000 1.081 527 Y CB 1.739 40.134 38.460 -0.109 0.000 1.295 527 Y HN 0.379 nan 8.280 nan 0.000 0.487 528 V N -1.102 118.818 119.914 0.010 0.000 2.392 528 V HA -0.301 3.479 4.120 -0.566 0.000 0.249 528 V C 1.888 177.940 176.094 -0.069 0.000 1.059 528 V CA 2.190 64.466 62.300 -0.040 0.000 1.051 528 V CB -0.783 31.002 31.823 -0.064 0.000 0.658 528 V HN 0.956 nan 8.190 nan 0.000 0.455 529 Q N 0.541 120.309 119.800 -0.053 0.000 2.226 529 Q HA -0.256 3.744 4.340 -0.566 0.000 0.204 529 Q C 1.651 177.617 176.000 -0.056 0.000 0.975 529 Q CA 2.188 57.937 55.803 -0.090 0.000 0.866 529 Q CB -0.821 27.875 28.738 -0.070 0.000 0.915 529 Q HN 0.683 nan 8.270 nan 0.000 0.440 530 D N 1.015 121.414 120.400 -0.002 0.000 2.183 530 D HA -0.075 4.225 4.640 -0.566 0.000 0.203 530 D C 1.648 177.956 176.300 0.013 0.000 0.969 530 D CA 0.834 54.840 54.000 0.010 0.000 0.842 530 D CB 0.156 40.971 40.800 0.026 0.000 0.957 530 D HN 0.185 nan 8.370 nan 0.000 0.484 531 K N 0.756 121.171 120.400 0.025 0.000 2.155 531 K HA 0.038 4.018 4.320 -0.566 0.000 0.203 531 K C 2.377 179.045 176.600 0.113 0.000 1.052 531 K CA 0.127 56.481 56.287 0.112 0.000 0.948 531 K CB -0.544 32.090 32.500 0.222 0.000 0.728 531 K HN 0.234 nan 8.250 nan 0.000 0.448 532 L N 0.504 121.660 121.223 -0.112 0.000 2.056 532 L HA -0.135 3.866 4.340 -0.566 0.000 0.207 532 L C 2.571 179.363 176.870 -0.130 0.000 1.078 532 L CA 1.294 55.937 54.840 -0.328 0.000 0.749 532 L CB -0.269 41.489 42.059 -0.502 0.000 0.901 532 L HN 0.137 nan 8.230 nan 0.000 0.433 533 R N -0.201 120.265 120.500 -0.055 0.000 2.062 533 R HA -0.184 3.816 4.340 -0.566 0.000 0.231 533 R C 2.256 178.597 176.300 0.070 0.000 1.136 533 R CA 1.514 57.627 56.100 0.020 0.000 0.948 533 R CB -0.512 29.800 30.300 0.019 0.000 0.845 533 R HN 0.350 nan 8.270 nan 0.000 0.430 534 E N 0.788 121.026 120.200 0.064 0.000 2.209 534 E HA -0.225 3.785 4.350 -0.566 0.000 0.196 534 E C 1.127 177.783 176.600 0.094 0.000 0.993 534 E CA 1.199 57.649 56.400 0.084 0.000 0.819 534 E CB 0.187 29.930 29.700 0.072 0.000 0.745 534 E HN 0.229 nan 8.360 nan 0.000 0.477 535 Q N -0.225 119.637 119.800 0.103 0.000 2.280 535 Q HA 0.131 4.131 4.340 -0.566 0.000 0.201 535 Q C 1.587 177.593 176.000 0.009 0.000 0.890 535 Q CA 0.528 56.419 55.803 0.146 0.000 0.947 535 Q CB 0.450 29.402 28.738 0.356 0.000 1.081 535 Q HN 0.420 nan 8.270 nan 0.000 0.502 536 G N 1.338 110.079 108.800 -0.099 0.000 2.649 536 G HA2 -0.377 3.243 3.960 -0.566 0.000 0.220 536 G HA3 -0.377 3.243 3.960 -0.566 0.000 0.220 536 G C 1.377 175.730 174.900 -0.913 0.000 1.189 536 G CA 1.552 46.443 45.100 -0.349 0.000 0.777 536 G HN 0.488 nan 8.290 nan 0.000 0.602 537 A N 0.052 122.134 122.820 -1.230 0.000 1.969 537 A HA 0.072 4.052 4.320 -0.566 0.000 0.218 537 A C 2.212 179.683 177.584 -0.187 0.000 1.169 537 A CA 2.198 53.659 52.037 -0.960 0.000 0.635 537 A CB -0.316 18.408 19.000 -0.460 0.000 0.810 537 A HN 0.425 nan 8.150 nan 0.000 0.445 538 E N -0.512 119.672 120.200 -0.026 0.000 2.107 538 E HA -0.079 3.932 4.350 -0.566 0.000 0.191 538 E C 1.717 178.504 176.600 0.311 0.000 0.982 538 E CA 0.533 57.051 56.400 0.197 0.000 0.809 538 E CB -0.285 29.538 29.700 0.205 0.000 0.756 538 E HN 0.315 nan 8.360 nan 0.000 0.459 539 L N 0.608 121.927 121.223 0.161 0.000 2.012 539 L HA -0.145 3.855 4.340 -0.566 0.000 0.210 539 L C 2.139 179.098 176.870 0.149 0.000 1.073 539 L CA 1.800 56.640 54.840 -0.001 0.000 0.748 539 L CB -1.230 40.707 42.059 -0.203 0.000 0.891 539 L HN 0.474 nan 8.230 nan 0.000 0.431 540 W N 0.361 121.639 121.300 -0.037 0.000 2.358 540 W HA -0.243 4.077 4.660 -0.568 0.000 0.303 540 W C 2.573 179.163 176.519 0.117 0.000 1.208 540 W CA 1.470 58.824 57.345 0.016 0.000 1.274 540 W CB -0.156 29.285 29.460 -0.032 0.000 1.138 540 W HN 0.165 nan 8.180 nan 0.000 0.515 541 R N -0.434 120.098 120.500 0.054 0.000 2.091 541 R HA -0.231 3.769 4.340 -0.566 0.000 0.238 541 R C 2.053 178.392 176.300 0.064 0.000 1.136 541 R CA 2.500 58.622 56.100 0.036 0.000 0.959 541 R CB -0.970 29.459 30.300 0.217 0.000 0.856 541 R HN 0.137 nan 8.270 nan 0.000 0.437 542 W N 0.551 121.828 121.300 -0.039 0.000 2.381 542 W HA -0.101 4.219 4.660 -0.566 0.000 0.301 542 W C 1.913 178.378 176.519 -0.089 0.000 1.205 542 W CA 0.285 57.637 57.345 0.012 0.000 1.285 542 W CB -0.471 29.104 29.460 0.192 0.000 1.133 542 W HN 0.054 nan 8.180 nan 0.000 0.521 543 I N 0.418 121.018 120.570 0.049 0.000 2.151 543 I HA -0.348 3.482 4.170 -0.566 0.000 0.243 543 I C 2.102 178.073 176.117 -0.244 0.000 1.080 543 I CA 1.519 62.756 61.300 -0.105 0.000 1.339 543 I CB -1.806 36.060 38.000 -0.224 0.000 1.039 543 I HN 0.190 nan 8.210 nan 0.000 0.409 544 N N 0.507 118.903 118.700 -0.507 0.000 2.459 544 N HA -0.144 4.256 4.740 -0.566 0.000 0.181 544 N C 0.810 176.215 175.510 -0.175 0.000 1.046 544 N CA 0.638 53.453 53.050 -0.391 0.000 0.904 544 N CB 0.067 38.260 38.487 -0.490 0.000 0.964 544 N HN 0.293 nan 8.380 nan 0.000 0.444 545 D N -0.265 120.048 120.400 -0.146 0.000 2.328 545 D HA 0.116 4.416 4.640 -0.566 0.000 0.226 545 D C 0.773 177.032 176.300 -0.068 0.000 1.066 545 D CA 0.255 54.188 54.000 -0.112 0.000 0.861 545 D CB -0.188 40.511 40.800 -0.169 0.000 0.912 545 D HN 0.376 nan 8.370 nan 0.000 0.521 546 G N 0.224 109.004 108.800 -0.033 0.000 2.142 546 G HA2 -0.185 3.436 3.960 -0.566 0.000 0.225 546 G HA3 -0.185 3.436 3.960 -0.566 0.000 0.225 546 G C 0.528 175.495 174.900 0.111 0.000 1.015 546 G CA 0.079 45.196 45.100 0.027 0.000 0.716 546 G HN 0.550 nan 8.290 nan 0.000 0.508 547 A N 0.207 123.101 122.820 0.124 0.000 2.483 547 A HA 0.553 4.533 4.320 -0.566 0.000 0.238 547 A C 0.465 178.215 177.584 0.276 0.000 1.070 547 A CA 0.095 52.273 52.037 0.235 0.000 0.770 547 A CB 0.168 19.375 19.000 0.345 0.000 1.008 547 A HN 0.587 nan 8.150 nan 0.000 0.497 548 H N 0.481 119.602 119.070 0.085 0.000 2.502 548 H HA 0.434 4.649 4.556 -0.568 0.000 0.327 548 H C -0.807 174.486 175.328 -0.058 0.000 1.099 548 H CA -0.208 55.822 56.048 -0.029 0.000 1.323 548 H CB 1.082 30.841 29.762 -0.004 0.000 1.450 548 H HN 0.497 nan 8.280 nan 0.000 0.502 549 I N 3.755 124.240 120.570 -0.141 0.000 2.433 549 I HA 0.177 4.007 4.170 -0.566 0.000 0.292 549 I C -1.006 174.970 176.117 -0.234 0.000 1.001 549 I CA -0.565 60.703 61.300 -0.053 0.000 1.119 549 I CB 1.033 39.047 38.000 0.024 0.000 1.289 549 I HN 0.447 nan 8.210 nan 0.000 0.438 550 Y N 4.772 125.176 120.300 0.174 0.000 2.409 550 Y HA 0.657 4.865 4.550 -0.569 0.000 0.343 550 Y C -0.365 175.748 175.900 0.356 0.000 0.973 550 Y CA -1.091 57.161 58.100 0.253 0.000 1.064 550 Y CB 1.897 40.550 38.460 0.322 0.000 1.207 550 Y HN 0.114 nan 8.280 nan 0.000 0.452 551 V N 2.852 123.113 119.914 0.577 0.000 2.487 551 V HA 0.525 4.305 4.120 -0.566 0.000 0.298 551 V C -0.707 175.656 176.094 0.448 0.000 1.028 551 V CA -0.801 61.764 62.300 0.441 0.000 0.860 551 V CB 1.595 33.563 31.823 0.242 0.000 0.991 551 V HN 0.953 nan 8.190 nan 0.000 0.427 552 C N 4.018 123.547 119.300 0.381 0.000 2.698 552 C HA 1.017 5.137 4.460 -0.566 0.000 0.309 552 C C 0.501 175.483 174.990 -0.014 0.000 1.186 552 C CA 0.762 59.824 59.018 0.074 0.000 1.474 552 C CB 0.713 28.362 27.740 -0.151 0.000 2.020 552 C HN 1.518 nan 8.230 nan 0.000 0.474 553 G N 4.075 112.708 108.800 -0.279 0.000 2.260 553 G HA2 0.174 3.795 3.960 -0.566 0.000 0.250 553 G HA3 0.174 3.795 3.960 -0.566 0.000 0.250 553 G C -1.222 173.255 174.900 -0.706 0.000 1.340 553 G CA -0.011 44.830 45.100 -0.432 0.000 1.056 553 G HN 1.009 nan 8.290 nan 0.000 0.471 554 D N 0.896 121.048 120.400 -0.413 0.000 2.450 554 D HA 0.563 4.864 4.640 -0.566 0.000 0.247 554 D C 1.235 177.385 176.300 -0.249 0.000 1.162 554 D CA 1.157 54.958 54.000 -0.331 0.000 0.879 554 D CB 1.243 41.941 40.800 -0.170 0.000 1.163 554 D HN 0.965 nan 8.370 nan 0.000 0.472 555 A N 4.652 127.338 122.820 -0.223 0.000 1.984 555 A HA -0.118 3.862 4.320 -0.566 0.000 0.214 555 A C 1.997 179.524 177.584 -0.095 0.000 1.173 555 A CA 0.738 52.692 52.037 -0.137 0.000 0.673 555 A CB -0.642 18.294 19.000 -0.106 0.000 0.830 555 A HN 0.793 nan 8.150 nan 0.000 0.453 556 N N -0.207 118.440 118.700 -0.088 0.000 2.137 556 N HA -0.214 4.187 4.740 -0.566 0.000 0.190 556 N C 1.398 176.864 175.510 -0.073 0.000 1.017 556 N CA 1.800 54.810 53.050 -0.066 0.000 0.859 556 N CB -0.209 38.244 38.487 -0.056 0.000 1.002 556 N HN 0.443 nan 8.380 nan 0.000 0.428 557 R N -1.548 118.895 120.500 -0.094 0.000 2.663 557 R HA 0.165 4.165 4.340 -0.566 0.000 0.199 557 R C 2.117 178.346 176.300 -0.120 0.000 0.870 557 R CA -0.139 55.898 56.100 -0.106 0.000 1.040 557 R CB -0.688 29.536 30.300 -0.126 0.000 1.524 557 R HN 0.185 nan 8.270 nan 0.000 0.643 558 M N 1.588 121.111 119.600 -0.128 0.000 2.065 558 M HA -0.092 4.049 4.480 -0.566 0.000 0.259 558 M C 1.952 178.200 176.300 -0.086 0.000 1.069 558 M CA 2.310 57.538 55.300 -0.121 0.000 1.110 558 M CB -0.484 32.049 32.600 -0.112 0.000 1.328 558 M HN 0.101 nan 8.290 nan 0.000 0.405 559 A N 0.652 123.427 122.820 -0.074 0.000 1.940 559 A HA -0.223 3.758 4.320 -0.566 0.000 0.219 559 A C 2.050 179.624 177.584 -0.017 0.000 1.176 559 A CA 2.137 54.153 52.037 -0.036 0.000 0.631 559 A CB -0.596 18.378 19.000 -0.042 0.000 0.814 559 A HN 0.709 nan 8.150 nan 0.000 0.446 560 K N -0.436 119.941 120.400 -0.037 0.000 2.062 560 K HA -0.072 3.908 4.320 -0.566 0.000 0.205 560 K C 1.396 177.973 176.600 -0.039 0.000 1.051 560 K CA 1.261 57.532 56.287 -0.028 0.000 0.941 560 K CB -0.214 32.263 32.500 -0.038 0.000 0.719 560 K HN 0.433 nan 8.250 nan 0.000 0.440 561 D N 0.707 121.068 120.400 -0.065 0.000 2.224 561 D HA -0.074 4.226 4.640 -0.566 0.000 0.205 561 D C 1.887 178.145 176.300 -0.070 0.000 0.965 561 D CA 0.826 54.781 54.000 -0.074 0.000 0.852 561 D CB 0.313 41.048 40.800 -0.107 0.000 0.947 561 D HN -0.059 nan 8.370 nan 0.000 0.494 562 V N 1.115 120.989 119.914 -0.066 0.000 2.548 562 V HA -0.172 3.608 4.120 -0.566 0.000 0.249 562 V C 2.351 178.409 176.094 -0.061 0.000 1.055 562 V CA 1.383 63.636 62.300 -0.078 0.000 1.065 562 V CB -0.116 31.666 31.823 -0.068 0.000 0.681 562 V HN 0.154 nan 8.190 nan 0.000 0.462 563 E N 0.385 120.579 120.200 -0.011 0.000 2.072 563 E HA -0.311 3.699 4.350 -0.566 0.000 0.191 563 E C 2.264 178.836 176.600 -0.046 0.000 0.985 563 E CA 1.632 58.033 56.400 0.001 0.000 0.801 563 E CB -0.070 29.674 29.700 0.073 0.000 0.750 563 E HN 0.844 nan 8.360 nan 0.000 0.452 564 Q N 0.023 119.798 119.800 -0.041 0.000 2.167 564 Q HA -0.091 3.909 4.340 -0.566 0.000 0.202 564 Q C 2.045 178.010 176.000 -0.058 0.000 0.970 564 Q CA 1.525 57.302 55.803 -0.045 0.000 0.855 564 Q CB -0.291 28.423 28.738 -0.040 0.000 0.911 564 Q HN 0.222 nan 8.270 nan 0.000 0.438 565 A N 1.490 124.267 122.820 -0.072 0.000 1.933 565 A HA -0.086 3.894 4.320 -0.566 0.000 0.218 565 A C 2.166 179.694 177.584 -0.094 0.000 1.175 565 A CA 1.276 53.264 52.037 -0.082 0.000 0.628 565 A CB -0.681 18.255 19.000 -0.108 0.000 0.814 565 A HN 0.435 nan 8.150 nan 0.000 0.444 566 L N -1.032 120.117 121.223 -0.123 0.000 2.141 566 L HA -0.122 3.878 4.340 -0.566 0.000 0.209 566 L C 2.309 179.130 176.870 -0.083 0.000 1.094 566 L CA 0.413 55.169 54.840 -0.140 0.000 0.763 566 L CB -0.375 41.541 42.059 -0.238 0.000 0.908 566 L HN 0.282 nan 8.230 nan 0.000 0.437 567 L N -0.231 120.951 121.223 -0.068 0.000 2.179 567 L HA -0.117 3.883 4.340 -0.566 0.000 0.208 567 L C 2.376 179.220 176.870 -0.044 0.000 1.096 567 L CA 1.543 56.359 54.840 -0.040 0.000 0.779 567 L CB -0.791 41.248 42.059 -0.033 0.000 0.922 567 L HN 0.211 nan 8.230 nan 0.000 0.443 568 E N -1.182 118.991 120.200 -0.046 0.000 2.077 568 E HA -0.175 3.835 4.350 -0.566 0.000 0.193 568 E C 2.277 178.859 176.600 -0.031 0.000 0.989 568 E CA 1.168 57.539 56.400 -0.047 0.000 0.800 568 E CB 0.030 29.707 29.700 -0.038 0.000 0.746 568 E HN 0.191 nan 8.360 nan 0.000 0.452 569 V N 0.638 120.565 119.914 0.022 0.000 2.453 569 V HA -0.206 3.574 4.120 -0.566 0.000 0.247 569 V C 2.028 178.183 176.094 0.102 0.000 1.048 569 V CA 1.343 63.732 62.300 0.148 0.000 1.049 569 V CB -0.207 31.675 31.823 0.099 0.000 0.672 569 V HN 0.261 nan 8.190 nan 0.000 0.457 570 I N 0.003 120.569 120.570 -0.008 0.000 2.439 570 I HA -0.143 3.687 4.170 -0.566 0.000 0.251 570 I C 2.479 178.405 176.117 -0.319 0.000 1.139 570 I CA 1.274 62.487 61.300 -0.146 0.000 1.438 570 I CB -0.397 37.587 38.000 -0.025 0.000 1.085 570 I HN 0.256 nan 8.210 nan 0.000 0.427 571 A N 0.009 122.706 122.820 -0.205 0.000 1.840 571 A HA -0.155 3.826 4.320 -0.566 0.000 0.214 571 A C 2.271 179.671 177.584 -0.307 0.000 1.198 571 A CA 1.098 52.996 52.037 -0.232 0.000 0.608 571 A CB -0.569 18.339 19.000 -0.154 0.000 0.839 571 A HN 0.265 nan 8.150 nan 0.000 0.443 572 E N -0.388 119.628 120.200 -0.307 0.000 2.082 572 E HA -0.199 3.811 4.350 -0.566 0.000 0.215 572 E C -0.466 175.673 176.600 -0.768 0.000 1.048 572 E CA 1.201 57.282 56.400 -0.530 0.000 0.869 572 E CB -0.276 29.093 29.700 -0.552 0.000 0.773 572 E HN 0.522 nan 8.360 nan 0.000 0.466 573 F N -1.285 118.442 119.950 -0.371 0.000 2.427 573 F HA 0.464 4.651 4.527 -0.566 0.000 0.346 573 F C 1.177 176.259 175.800 -1.195 0.000 1.120 573 F CA 0.121 57.778 58.000 -0.571 0.000 1.033 573 F CB 2.091 40.860 39.000 -0.385 0.000 1.126 573 F HN 0.158 nan 8.300 nan 0.000 0.462 574 G N 0.862 109.068 108.800 -0.990 0.000 2.205 574 G HA2 0.240 3.860 3.960 -0.566 0.000 0.180 574 G HA3 0.240 3.860 3.960 -0.566 0.000 0.180 574 G C 0.427 174.952 174.900 -0.626 0.000 1.004 574 G CA -0.209 44.089 45.100 -1.336 0.000 0.670 574 G HN 1.768 nan 8.290 nan 0.000 0.496 575 G N 0.132 108.674 108.800 -0.430 0.000 2.871 575 G HA2 0.034 3.655 3.960 -0.566 0.000 0.262 575 G HA3 0.034 3.655 3.960 -0.566 0.000 0.262 575 G C 0.618 175.374 174.900 -0.240 0.000 1.126 575 G CA 0.781 45.726 45.100 -0.259 0.000 1.130 575 G HN 1.142 nan 8.290 nan 0.000 0.549 576 M N 0.042 119.495 119.600 -0.245 0.000 1.658 576 M HA -0.014 4.126 4.480 -0.566 0.000 0.061 576 M C 0.982 177.200 176.300 -0.137 0.000 0.902 576 M CA 2.789 57.969 55.300 -0.200 0.000 0.196 576 M CB -0.168 32.323 32.600 -0.181 0.000 0.448 576 M HN 1.408 nan 8.290 nan 0.000 0.150 577 D N -0.916 119.421 120.400 -0.106 0.000 4.874 577 D HA -0.112 4.188 4.640 -0.566 0.000 0.228 577 D C 0.337 176.599 176.300 -0.062 0.000 1.423 577 D CA 0.971 54.928 54.000 -0.072 0.000 1.130 577 D CB -0.541 40.225 40.800 -0.056 0.000 0.564 577 D HN 0.710 nan 8.370 nan 0.000 0.272 578 T N 3.404 117.926 114.554 -0.054 0.000 2.624 578 T HA -0.266 3.744 4.350 -0.566 0.000 0.268 578 T C 1.545 176.232 174.700 -0.022 0.000 1.041 578 T CA 1.707 63.782 62.100 -0.041 0.000 1.159 578 T CB -0.206 68.640 68.868 -0.036 0.000 0.863 578 T HN 0.641 nan 8.240 nan 0.000 0.434 579 E N 1.338 121.528 120.200 -0.015 0.000 2.058 579 E HA -0.180 3.830 4.350 -0.566 0.000 0.194 579 E C 2.394 179.002 176.600 0.013 0.000 0.997 579 E CA 1.474 57.873 56.400 -0.001 0.000 0.801 579 E CB -0.293 29.405 29.700 -0.002 0.000 0.746 579 E HN 0.489 nan 8.360 nan 0.000 0.450 580 A N 0.902 123.726 122.820 0.007 0.000 2.015 580 A HA 0.048 4.029 4.320 -0.566 0.000 0.219 580 A C 2.320 179.938 177.584 0.057 0.000 1.163 580 A CA 1.570 53.624 52.037 0.029 0.000 0.646 580 A CB -0.435 18.569 19.000 0.006 0.000 0.806 580 A HN 0.393 nan 8.150 nan 0.000 0.448 581 A N -0.079 122.753 122.820 0.021 0.000 1.929 581 A HA -0.101 3.879 4.320 -0.566 0.000 0.216 581 A C 1.765 179.411 177.584 0.103 0.000 1.176 581 A CA 1.491 53.556 52.037 0.046 0.000 0.628 581 A CB -0.404 18.582 19.000 -0.024 0.000 0.816 581 A HN 0.441 nan 8.150 nan 0.000 0.444 582 D N 0.266 120.700 120.400 0.057 0.000 2.106 582 D HA -0.180 4.121 4.640 -0.566 0.000 0.191 582 D C 1.889 178.232 176.300 0.072 0.000 0.997 582 D CA 1.696 55.727 54.000 0.052 0.000 0.834 582 D CB -0.423 40.395 40.800 0.030 0.000 0.956 582 D HN 0.637 nan 8.370 nan 0.000 0.448 583 E N -0.190 120.057 120.200 0.079 0.000 2.085 583 E HA -0.192 3.818 4.350 -0.566 0.000 0.194 583 E C 2.103 178.767 176.600 0.106 0.000 0.994 583 E CA 0.580 57.028 56.400 0.079 0.000 0.801 583 E CB -0.304 29.443 29.700 0.079 0.000 0.743 583 E HN 0.275 nan 8.360 nan 0.000 0.453 584 F N 1.558 121.519 119.950 0.019 0.000 2.113 584 F HA -0.177 4.010 4.527 -0.567 0.000 0.297 584 F C 2.167 177.979 175.800 0.020 0.000 1.103 584 F CA 0.860 58.882 58.000 0.036 0.000 1.248 584 F CB -0.156 38.882 39.000 0.063 0.000 0.999 584 F HN -0.019 nan 8.300 nan 0.000 0.475 585 L N 0.067 121.357 121.223 0.111 0.000 2.127 585 L HA -0.179 3.822 4.340 -0.566 0.000 0.211 585 L C 2.313 179.153 176.870 -0.050 0.000 1.089 585 L CA 2.002 56.825 54.840 -0.028 0.000 0.757 585 L CB -1.251 40.800 42.059 -0.013 0.000 0.899 585 L HN 0.162 nan 8.230 nan 0.000 0.434 586 S N -0.379 115.310 115.700 -0.017 0.000 2.371 586 S HA -0.179 3.952 4.470 -0.566 0.000 0.224 586 S C 1.691 176.254 174.600 -0.062 0.000 1.029 586 S CA 1.080 59.275 58.200 -0.009 0.000 0.978 586 S CB -0.273 62.933 63.200 0.010 0.000 0.833 586 S HN 0.706 nan 8.310 nan 0.000 0.466 587 E N 1.616 121.743 120.200 -0.122 0.000 2.153 587 E HA -0.140 3.870 4.350 -0.566 0.000 0.194 587 E C 1.746 178.224 176.600 -0.204 0.000 0.988 587 E CA 0.850 57.158 56.400 -0.153 0.000 0.811 587 E CB -0.482 29.112 29.700 -0.175 0.000 0.746 587 E HN 0.231 nan 8.360 nan 0.000 0.466 588 L N 0.981 122.031 121.223 -0.289 0.000 2.046 588 L HA -0.060 3.940 4.340 -0.566 0.000 0.208 588 L C 2.490 179.284 176.870 -0.126 0.000 1.077 588 L CA 1.834 56.517 54.840 -0.262 0.000 0.747 588 L CB -0.692 41.193 42.059 -0.290 0.000 0.896 588 L HN 0.153 nan 8.230 nan 0.000 0.432 589 R N -1.476 119.002 120.500 -0.035 0.000 2.073 589 R HA -0.107 3.893 4.340 -0.566 0.000 0.234 589 R C 2.126 178.392 176.300 -0.056 0.000 1.134 589 R CA 1.402 57.494 56.100 -0.013 0.000 0.952 589 R CB -0.629 29.693 30.300 0.036 0.000 0.850 589 R HN 0.208 nan 8.270 nan 0.000 0.433 590 V N 1.481 121.362 119.914 -0.055 0.000 2.490 590 V HA -0.178 3.602 4.120 -0.566 0.000 0.250 590 V C 1.803 177.858 176.094 -0.065 0.000 1.061 590 V CA 1.613 63.883 62.300 -0.049 0.000 1.064 590 V CB -0.393 31.406 31.823 -0.041 0.000 0.670 590 V HN 0.336 nan 8.190 nan 0.000 0.461 591 E N -0.489 119.652 120.200 -0.099 0.000 2.511 591 E HA -0.004 4.006 4.350 -0.566 0.000 0.196 591 E C 0.940 177.448 176.600 -0.153 0.000 1.066 591 E CA -0.101 56.231 56.400 -0.113 0.000 0.871 591 E CB 0.087 29.703 29.700 -0.140 0.000 0.863 591 E HN 0.340 nan 8.360 nan 0.000 0.520 592 R N -0.459 119.946 120.500 -0.158 0.000 3.774 592 R HA -0.187 3.814 4.340 -0.566 0.000 0.320 592 R C 0.559 176.593 176.300 -0.444 0.000 1.175 592 R CA 0.548 56.531 56.100 -0.195 0.000 0.849 592 R CB -1.441 28.800 30.300 -0.098 0.000 1.365 592 R HN 0.090 nan 8.270 nan 0.000 0.502 593 R N -0.916 119.327 120.500 -0.428 0.000 2.397 593 R HA 0.130 4.130 4.340 -0.566 0.000 0.241 593 R C -0.450 175.686 176.300 -0.273 0.000 0.914 593 R CA 0.238 55.988 56.100 -0.583 0.000 1.071 593 R CB 0.685 30.721 30.300 -0.439 0.000 1.116 593 R HN 0.126 nan 8.270 nan 0.000 0.524 594 Y N 1.915 122.014 120.300 -0.334 0.000 2.402 594 Y HA 0.345 4.557 4.550 -0.563 0.000 0.325 594 Y C -1.292 174.500 175.900 -0.180 0.000 1.009 594 Y CA -1.146 56.809 58.100 -0.242 0.000 1.278 594 Y CB 0.759 39.127 38.460 -0.152 0.000 1.105 594 Y HN -0.124 nan 8.280 nan 0.000 0.476 595 Q N 5.684 125.255 119.800 -0.382 0.000 2.365 595 Q HA 0.686 4.686 4.340 -0.566 0.000 0.269 595 Q C -1.020 174.986 176.000 0.010 0.000 1.061 595 Q CA -1.128 54.540 55.803 -0.226 0.000 0.816 595 Q CB 3.136 31.780 28.738 -0.156 0.000 1.325 595 Q HN 0.659 nan 8.270 nan 0.000 0.446 596 R N 0.789 121.382 120.500 0.154 0.000 2.744 596 R HA 0.430 4.430 4.340 -0.566 0.000 0.279 596 R C -1.449 174.969 176.300 0.196 0.000 0.977 596 R CA -0.836 55.406 56.100 0.236 0.000 0.906 596 R CB 1.589 31.861 30.300 -0.046 0.000 1.197 596 R HN 0.432 nan 8.270 nan 0.000 0.463 597 D N 2.157 122.530 120.400 -0.045 0.000 2.378 597 D HA 0.242 4.543 4.640 -0.566 0.000 0.265 597 D C -1.168 175.050 176.300 -0.136 0.000 1.229 597 D CA -0.384 53.453 54.000 -0.272 0.000 0.914 597 D CB 1.236 41.532 40.800 -0.840 0.000 1.140 597 D HN 0.331 nan 8.370 nan 0.000 0.516 598 V N 0.974 120.839 119.914 -0.081 0.000 2.815 598 V HA 0.938 4.719 4.120 -0.566 0.000 0.314 598 V C -0.849 175.198 176.094 -0.079 0.000 1.064 598 V CA -0.712 61.473 62.300 -0.192 0.000 0.952 598 V CB 1.241 32.966 31.823 -0.163 0.000 1.020 598 V HN 0.341 nan 8.190 nan 0.000 0.439 599 Y N 0.000 120.254 120.300 -0.077 0.000 2.660 599 Y HA 0.000 4.536 4.550 -0.024 0.000 0.201 599 Y CA 0.000 58.052 58.100 -0.080 0.000 1.940 599 Y CB 0.000 38.395 38.460 -0.109 0.000 1.050 599 Y HN 0.000 nan 8.280 nan 0.000 0.758