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_B 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 0.000 176.206 176.117 0.148 0.000 1.063 226 I CA 0.000 61.348 61.300 0.079 0.000 1.566 226 I CB 0.000 38.027 38.000 0.044 0.000 1.214 227 H N 0.940 120.026 119.070 0.027 0.000 3.235 227 H HA 0.402 4.958 4.556 -0.000 0.000 0.324 227 H C -0.439 174.907 175.328 0.031 0.000 1.059 227 H CA 0.409 56.472 56.048 0.025 0.000 1.497 227 H CB 0.882 30.659 29.762 0.026 0.000 1.986 227 H HN 0.767 nan 8.280 nan 0.000 0.444 228 T N 2.649 117.166 114.554 -0.061 0.000 1.917 228 T HA -0.218 4.132 4.350 -0.000 0.000 0.425 228 T C 0.044 174.612 174.700 -0.221 0.000 0.826 228 T CA 1.739 63.774 62.100 -0.108 0.000 1.258 228 T CB -0.600 68.260 68.868 -0.013 0.000 1.055 228 T HN 1.167 nan 8.240 nan 0.000 0.495 229 S N 0.964 116.579 115.700 -0.142 0.000 2.446 229 S HA 0.497 4.966 4.470 -0.000 0.000 0.230 229 S C -2.349 172.134 174.600 -0.196 0.000 1.051 229 S CA -0.619 57.514 58.200 -0.112 0.000 1.113 229 S CB 1.520 64.757 63.200 0.061 0.000 1.184 229 S HN 0.652 nan 8.310 nan 0.000 0.435 230 P HA 0.199 nan 4.420 nan 0.000 0.258 230 P C -0.906 175.980 177.300 -0.689 0.000 1.403 230 P CA 0.024 62.802 63.100 -0.536 0.000 0.826 230 P CB -0.540 30.815 31.700 -0.575 0.000 1.414 231 Y N 0.446 120.781 120.300 0.059 0.000 2.352 231 Y HA 0.512 5.062 4.550 -0.000 0.000 0.339 231 Y C 1.118 177.077 175.900 0.098 0.000 0.992 231 Y CA -0.568 57.583 58.100 0.085 0.000 1.100 231 Y CB 1.745 40.273 38.460 0.113 0.000 1.192 231 Y HN -0.042 nan 8.280 nan 0.000 0.458 232 S N 0.715 116.534 115.700 0.198 0.000 2.757 232 S HA 0.362 4.832 4.470 -0.000 0.000 0.285 232 S C 0.536 175.019 174.600 -0.195 0.000 1.196 232 S CA -1.069 57.169 58.200 0.065 0.000 0.856 232 S CB 1.779 64.985 63.200 0.010 0.000 1.212 232 S HN 0.568 nan 8.310 nan 0.000 0.516 233 K N 0.418 120.460 120.400 -0.596 0.000 2.020 233 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 233 K C 0.676 177.159 176.600 -0.195 0.000 1.050 233 K CA 2.446 58.076 56.287 -1.095 0.000 0.929 233 K CB -0.426 31.640 32.500 -0.723 0.000 0.714 233 K HN 0.585 nan 8.250 nan 0.000 0.443 234 D N -1.094 119.255 120.400 -0.086 0.000 2.339 234 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 234 D C -0.518 175.748 176.300 -0.058 0.000 1.050 234 D CA 0.478 54.465 54.000 -0.021 0.000 0.856 234 D CB 0.977 41.764 40.800 -0.021 0.000 0.922 234 D HN 0.273 nan 8.370 nan 0.000 0.518 235 A N 1.910 124.718 122.820 -0.020 0.000 3.317 235 A HA 0.361 4.681 4.320 -0.000 0.000 0.307 235 A C -2.608 175.060 177.584 0.139 0.000 1.003 235 A CA -1.036 51.015 52.037 0.023 0.000 0.882 235 A CB 0.816 19.823 19.000 0.012 0.000 1.136 235 A HN -0.140 nan 8.150 nan 0.000 0.488 236 P HA 0.276 nan 4.420 nan 0.000 0.274 236 P C -0.172 177.281 177.300 0.254 0.000 1.237 236 P CA -0.330 62.950 63.100 0.300 0.000 0.793 236 P CB 1.140 33.081 31.700 0.402 0.000 0.977 237 L N 2.644 123.969 121.223 0.169 0.000 2.367 237 L HA 0.138 4.478 4.340 -0.000 0.000 0.275 237 L C -0.396 176.473 176.870 -0.002 0.000 1.129 237 L CA -0.206 54.567 54.840 -0.111 0.000 0.839 237 L CB 0.402 42.182 42.059 -0.465 0.000 1.133 237 L HN 0.049 nan 8.230 nan 0.000 0.453 238 V N 7.043 126.956 119.914 -0.001 0.000 2.387 238 V HA 0.566 4.686 4.120 -0.000 0.000 0.260 238 V C 0.769 176.864 176.094 0.000 0.000 1.054 238 V CA 0.357 62.675 62.300 0.030 0.000 0.967 238 V CB -0.264 31.583 31.823 0.040 0.000 1.036 238 V HN 1.019 nan 8.190 nan 0.000 0.481 239 A N 4.307 127.136 122.820 0.015 0.000 2.468 239 A HA 0.909 5.229 4.320 -0.000 0.000 0.277 239 A C -0.021 177.570 177.584 0.013 0.000 1.203 239 A CA -0.573 51.463 52.037 -0.001 0.000 0.932 239 A CB 1.752 20.745 19.000 -0.011 0.000 1.438 239 A HN 0.682 nan 8.150 nan 0.000 0.468 240 S N -0.696 115.004 115.700 0.000 0.000 2.561 240 S HA 0.490 4.960 4.470 -0.000 0.000 0.303 240 S C -1.118 173.468 174.600 -0.023 0.000 1.110 240 S CA -0.505 57.691 58.200 -0.006 0.000 1.034 240 S CB 0.761 63.958 63.200 -0.005 0.000 1.010 240 S HN 1.154 nan 8.310 nan 0.000 0.482 241 L N 5.646 126.846 121.223 -0.038 0.000 2.363 241 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 241 L C 0.937 177.765 176.870 -0.069 0.000 1.106 241 L CA 0.692 55.491 54.840 -0.067 0.000 0.859 241 L CB 0.261 42.265 42.059 -0.092 0.000 1.223 241 L HN 0.754 nan 8.230 nan 0.000 0.446 242 S N 2.803 118.462 115.700 -0.069 0.000 2.388 242 S HA 0.160 4.630 4.470 -0.000 0.000 0.223 242 S C 0.469 175.021 174.600 -0.079 0.000 1.034 242 S CA 0.346 58.510 58.200 -0.060 0.000 0.963 242 S CB 0.231 63.406 63.200 -0.043 0.000 0.827 242 S HN 0.406 nan 8.310 nan 0.000 0.481 243 V N 2.774 122.616 119.914 -0.119 0.000 2.638 243 V HA 0.540 4.660 4.120 -0.000 0.000 0.306 243 V C -0.971 175.029 176.094 -0.155 0.000 1.052 243 V CA -0.864 61.362 62.300 -0.123 0.000 0.885 243 V CB 1.881 33.627 31.823 -0.127 0.000 0.999 243 V HN 0.263 nan 8.190 nan 0.000 0.424 244 N N 3.555 122.186 118.700 -0.115 0.000 2.727 244 N HA 0.295 5.035 4.740 -0.000 0.000 0.252 244 N C -0.963 174.500 175.510 -0.079 0.000 1.283 244 N CA -0.375 52.603 53.050 -0.120 0.000 0.782 244 N CB 1.468 39.881 38.487 -0.124 0.000 1.199 244 N HN 0.722 nan 8.380 nan 0.000 0.520 245 Q N 1.622 121.392 119.800 -0.050 0.000 2.322 245 Q HA 0.339 4.679 4.340 -0.000 0.000 0.265 245 Q C -0.867 175.116 176.000 -0.028 0.000 0.985 245 Q CA -0.617 55.172 55.803 -0.022 0.000 0.849 245 Q CB 1.142 29.893 28.738 0.022 0.000 1.274 245 Q HN 0.337 nan 8.270 nan 0.000 0.449 246 K N 4.919 125.293 120.400 -0.043 0.000 2.339 246 K HA 0.176 4.496 4.320 -0.000 0.000 0.286 246 K C 0.125 176.687 176.600 -0.063 0.000 1.050 246 K CA -0.019 56.240 56.287 -0.047 0.000 0.956 246 K CB 0.186 32.661 32.500 -0.041 0.000 0.990 246 K HN 0.877 nan 8.250 nan 0.000 0.475 247 I N 0.502 121.021 120.570 -0.085 0.000 4.081 247 I HA 0.118 4.288 4.170 -0.000 0.000 0.333 247 I C -0.011 176.048 176.117 -0.097 0.000 1.413 247 I CA -0.780 60.437 61.300 -0.139 0.000 1.110 247 I CB 0.617 38.445 38.000 -0.287 0.000 1.082 247 I HN 0.312 nan 8.210 nan 0.000 0.402 248 T N -0.313 114.215 114.554 -0.044 0.000 2.922 248 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 248 T C 0.671 175.361 174.700 -0.016 0.000 1.005 248 T CA -0.327 61.771 62.100 -0.004 0.000 1.061 248 T CB 1.694 70.581 68.868 0.031 0.000 1.007 248 T HN 0.241 nan 8.240 nan 0.000 0.502 249 G N 0.701 109.495 108.800 -0.010 0.000 2.606 249 G HA2 0.319 4.278 3.960 -0.000 0.000 0.252 249 G HA3 0.319 4.278 3.960 -0.000 0.000 0.252 249 G C 0.810 175.701 174.900 -0.015 0.000 1.206 249 G CA -0.958 44.129 45.100 -0.022 0.000 0.861 249 G HN 0.787 nan 8.290 nan 0.000 0.561 250 R N 0.792 121.279 120.500 -0.022 0.000 2.311 250 R HA -0.285 4.055 4.340 -0.000 0.000 0.255 250 R C 1.276 177.565 176.300 -0.018 0.000 1.101 250 R CA 2.528 58.615 56.100 -0.021 0.000 0.948 250 R CB -0.741 29.543 30.300 -0.026 0.000 0.943 250 R HN 0.618 nan 8.270 nan 0.000 0.448 251 N N -0.374 118.311 118.700 -0.024 0.000 2.275 251 N HA 0.131 4.871 4.740 -0.000 0.000 0.236 251 N C -0.960 174.544 175.510 -0.009 0.000 1.154 251 N CA -0.133 52.901 53.050 -0.028 0.000 0.866 251 N CB 1.070 39.522 38.487 -0.059 0.000 1.093 251 N HN 0.136 nan 8.380 nan 0.000 0.515 252 S N 0.294 116.004 115.700 0.017 0.000 2.565 252 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 252 S C 1.072 175.712 174.600 0.067 0.000 1.326 252 S CA -0.212 58.024 58.200 0.061 0.000 1.045 252 S CB 0.933 64.171 63.200 0.064 0.000 0.918 252 S HN 0.098 nan 8.310 nan 0.000 0.505 253 E N 1.841 122.101 120.200 0.100 0.000 2.479 253 E HA 0.121 4.471 4.350 -0.000 0.000 0.193 253 E C 0.135 176.780 176.600 0.076 0.000 1.049 253 E CA 0.335 56.783 56.400 0.081 0.000 0.870 253 E CB 0.175 29.930 29.700 0.092 0.000 0.944 253 E HN 0.728 nan 8.360 nan 0.000 0.492 254 K N 0.108 120.558 120.400 0.084 0.000 2.156 254 K HA 0.428 4.748 4.320 -0.000 0.000 0.250 254 K C -0.750 175.887 176.600 0.062 0.000 0.955 254 K CA -0.834 55.500 56.287 0.078 0.000 0.855 254 K CB 1.639 34.196 32.500 0.095 0.000 1.101 254 K HN -0.324 nan 8.250 nan 0.000 0.434 255 D N 2.395 122.825 120.400 0.050 0.000 2.414 255 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 255 D C -1.385 174.934 176.300 0.030 0.000 1.070 255 D CA -0.600 53.417 54.000 0.029 0.000 0.839 255 D CB 1.452 42.260 40.800 0.013 0.000 1.079 255 D HN 0.345 nan 8.370 nan 0.000 0.521 256 V N 5.057 124.985 119.914 0.024 0.000 2.495 256 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 256 V C 0.043 176.127 176.094 -0.015 0.000 1.031 256 V CA -0.893 61.420 62.300 0.022 0.000 0.871 256 V CB 1.828 33.681 31.823 0.050 0.000 0.988 256 V HN 0.419 nan 8.190 nan 0.000 0.432 257 R N 1.792 122.277 120.500 -0.024 0.000 2.445 257 R HA 0.421 4.761 4.340 -0.000 0.000 0.308 257 R C -0.705 175.587 176.300 -0.013 0.000 0.961 257 R CA -0.896 55.179 56.100 -0.041 0.000 0.862 257 R CB 1.587 31.841 30.300 -0.078 0.000 1.144 257 R HN 0.892 nan 8.270 nan 0.000 0.447 258 H N 3.003 122.019 119.070 -0.090 0.000 2.668 258 H HA 0.297 4.853 4.556 -0.000 0.000 0.303 258 H C -0.541 174.740 175.328 -0.079 0.000 1.074 258 H CA -0.118 55.909 56.048 -0.035 0.000 1.406 258 H CB 0.458 30.216 29.762 -0.007 0.000 1.442 258 H HN 0.330 nan 8.280 nan 0.000 0.482 259 I N 5.373 125.589 120.570 -0.590 0.000 2.436 259 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 259 I C -0.286 175.477 176.117 -0.590 0.000 1.010 259 I CA -0.602 60.412 61.300 -0.477 0.000 1.098 259 I CB 1.642 39.461 38.000 -0.302 0.000 1.266 259 I HN 0.733 nan 8.210 nan 0.000 0.434 260 E N 6.568 126.483 120.200 -0.475 0.000 2.158 260 E HA 0.606 4.956 4.350 -0.000 0.000 0.271 260 E C -0.948 175.571 176.600 -0.135 0.000 0.911 260 E CA -0.596 55.603 56.400 -0.335 0.000 0.767 260 E CB 2.897 32.356 29.700 -0.401 0.000 1.120 260 E HN 0.411 nan 8.360 nan 0.000 0.405 261 I N 2.085 122.631 120.570 -0.039 0.000 2.433 261 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 261 I C -0.396 175.730 176.117 0.016 0.000 1.001 261 I CA -0.849 60.433 61.300 -0.029 0.000 1.119 261 I CB 1.662 39.637 38.000 -0.043 0.000 1.289 261 I HN 0.442 nan 8.210 nan 0.000 0.438 262 D N 5.766 126.171 120.400 0.009 0.000 2.308 262 D HA 0.235 4.875 4.640 -0.000 0.000 0.251 262 D C 0.436 176.746 176.300 0.017 0.000 1.127 262 D CA 0.118 54.133 54.000 0.025 0.000 0.876 262 D CB 1.197 42.006 40.800 0.016 0.000 1.176 262 D HN 0.411 nan 8.370 nan 0.000 0.446 263 L N 3.242 124.483 121.223 0.029 0.000 2.607 263 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 263 L C 1.860 178.732 176.870 0.004 0.000 1.123 263 L CA 0.074 54.921 54.840 0.012 0.000 0.890 263 L CB -0.666 41.420 42.059 0.045 0.000 1.103 263 L HN 0.735 nan 8.230 nan 0.000 0.468 264 G N 1.258 110.068 108.800 0.016 0.000 2.684 264 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.332 264 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.332 264 G C 0.436 175.355 174.900 0.031 0.000 1.306 264 G CA 0.843 45.955 45.100 0.021 0.000 1.002 264 G HN 0.365 nan 8.290 nan 0.000 0.545 265 D N 0.683 121.105 120.400 0.037 0.000 2.525 265 D HA 0.387 5.027 4.640 -0.000 0.000 0.229 265 D C 2.336 178.683 176.300 0.078 0.000 1.202 265 D CA 1.104 55.138 54.000 0.055 0.000 0.828 265 D CB -0.253 40.581 40.800 0.056 0.000 1.008 265 D HN 0.440 nan 8.370 nan 0.000 0.493 266 S N -0.728 115.004 115.700 0.054 0.000 2.400 266 S HA -0.064 4.406 4.470 -0.000 0.000 0.232 266 S C 1.966 176.658 174.600 0.153 0.000 1.025 266 S CA 1.176 59.420 58.200 0.073 0.000 0.993 266 S CB -0.410 62.723 63.200 -0.111 0.000 0.808 266 S HN 0.348 nan 8.310 nan 0.000 0.478 267 G N 0.764 109.627 108.800 0.105 0.000 2.159 267 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.256 267 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.256 267 G C -0.042 174.918 174.900 0.100 0.000 0.977 267 G CA 0.187 45.347 45.100 0.100 0.000 0.652 267 G HN 0.729 nan 8.290 nan 0.000 0.531 268 L N 1.372 122.667 121.223 0.119 0.000 2.559 268 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 268 L C 0.670 177.629 176.870 0.149 0.000 1.205 268 L CA -0.132 54.799 54.840 0.152 0.000 0.907 268 L CB 0.206 42.331 42.059 0.109 0.000 1.153 268 L HN 0.174 nan 8.230 nan 0.000 0.490 269 R N 4.809 125.406 120.500 0.162 0.000 2.778 269 R HA 0.567 4.907 4.340 -0.000 0.000 0.277 269 R C -1.333 175.112 176.300 0.243 0.000 0.977 269 R CA -0.603 55.556 56.100 0.098 0.000 0.950 269 R CB 2.038 32.365 30.300 0.044 0.000 1.165 269 R HN 0.668 nan 8.270 nan 0.000 0.474 270 Y N -2.225 118.144 120.300 0.115 0.000 2.670 270 Y HA 0.491 5.041 4.550 -0.000 0.000 0.334 270 Y C -1.137 174.835 175.900 0.121 0.000 1.185 270 Y CA -1.219 56.968 58.100 0.144 0.000 1.053 270 Y CB 1.371 39.875 38.460 0.074 0.000 1.298 270 Y HN 0.361 nan 8.280 nan 0.000 0.459 271 Q N 1.165 121.152 119.800 0.311 0.000 2.387 271 Q HA 0.495 4.835 4.340 -0.000 0.000 0.273 271 Q C -2.922 173.279 176.000 0.335 0.000 1.089 271 Q CA -2.542 53.387 55.803 0.211 0.000 0.824 271 Q CB 2.539 31.373 28.738 0.161 0.000 1.367 271 Q HN 0.376 nan 8.270 nan 0.000 0.443 272 P HA -0.045 nan 4.420 nan 0.000 0.261 272 P C 0.465 178.056 177.300 0.484 0.000 1.183 272 P CA 1.252 64.583 63.100 0.386 0.000 0.761 272 P CB 0.292 32.228 31.700 0.393 0.000 0.785 273 G N 2.173 111.234 108.800 0.435 0.000 2.238 273 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 273 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 273 G C 0.114 175.151 174.900 0.228 0.000 0.996 273 G CA -0.374 45.010 45.100 0.473 0.000 0.632 273 G HN 0.467 nan 8.290 nan 0.000 0.503 274 D N 1.017 121.539 120.400 0.203 0.000 2.371 274 D HA 0.650 5.290 4.640 -0.000 0.000 0.242 274 D C 0.718 176.998 176.300 -0.034 0.000 1.218 274 D CA 0.964 55.033 54.000 0.115 0.000 0.945 274 D CB 1.222 42.134 40.800 0.187 0.000 1.137 274 D HN 0.808 nan 8.370 nan 0.000 0.464 275 A N 0.479 123.236 122.820 -0.106 0.000 2.356 275 A HA 0.559 4.879 4.320 -0.000 0.000 0.323 275 A C -1.117 176.315 177.584 -0.253 0.000 1.119 275 A CA -0.610 51.312 52.037 -0.192 0.000 0.790 275 A CB 1.087 19.953 19.000 -0.224 0.000 1.273 275 A HN 0.396 nan 8.150 nan 0.000 0.452 276 L N 1.903 122.965 121.223 -0.269 0.000 2.257 276 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 276 L C 0.710 177.320 176.870 -0.432 0.000 1.044 276 L CA 0.264 54.908 54.840 -0.326 0.000 0.810 276 L CB 0.936 42.852 42.059 -0.238 0.000 1.193 276 L HN 0.770 nan 8.230 nan 0.000 0.425 277 G N 4.669 112.948 108.800 -0.868 0.000 2.370 277 G HA2 0.517 4.477 3.960 -0.000 0.000 0.272 277 G HA3 0.517 4.477 3.960 -0.000 0.000 0.272 277 G C -1.158 173.272 174.900 -0.783 0.000 1.208 277 G CA -0.306 44.049 45.100 -1.241 0.000 0.856 277 G HN 0.478 nan 8.290 nan 0.000 0.500 278 V N 2.919 122.652 119.914 -0.302 0.000 2.525 278 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 278 V C -0.706 175.440 176.094 0.087 0.000 1.034 278 V CA -0.952 61.345 62.300 -0.005 0.000 0.863 278 V CB 1.379 33.259 31.823 0.096 0.000 0.999 278 V HN 0.805 nan 8.190 nan 0.000 0.423 279 W N 4.543 125.962 121.300 0.199 0.000 2.184 279 W HA 0.562 5.222 4.660 -0.000 0.000 0.338 279 W C -0.006 176.521 176.519 0.015 0.000 1.257 279 W CA 0.252 57.672 57.345 0.126 0.000 1.243 279 W CB 0.668 30.178 29.460 0.083 0.000 1.122 279 W HN 0.697 nan 8.180 nan 0.000 0.585 280 Y N -1.106 119.143 120.300 -0.084 0.000 2.644 280 Y HA 0.672 5.222 4.550 -0.000 0.000 0.338 280 Y C -1.030 174.369 175.900 -0.835 0.000 1.119 280 Y CA -2.036 55.568 58.100 -0.827 0.000 1.060 280 Y CB 0.926 39.052 38.460 -0.557 0.000 1.294 280 Y HN 0.471 nan 8.280 nan 0.000 0.472 281 Q N 1.182 120.192 119.800 -1.318 0.000 2.345 281 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 281 Q C -1.044 174.773 176.000 -0.306 0.000 1.054 281 Q CA -1.266 54.032 55.803 -0.841 0.000 0.835 281 Q CB 1.717 29.925 28.738 -0.885 0.000 1.339 281 Q HN 0.574 nan 8.270 nan 0.000 0.447 282 N N 1.486 120.044 118.700 -0.238 0.000 2.508 282 N HA -0.016 4.724 4.740 -0.000 0.000 0.264 282 N C -0.747 174.751 175.510 -0.020 0.000 1.216 282 N CA 0.075 53.117 53.050 -0.012 0.000 0.943 282 N CB 0.601 39.083 38.487 -0.009 0.000 1.113 282 N HN 0.588 nan 8.380 nan 0.000 0.447 283 D N 1.534 121.955 120.400 0.034 0.000 2.487 283 D HA 0.019 4.659 4.640 -0.000 0.000 0.243 283 D C -1.571 174.714 176.300 -0.025 0.000 1.154 283 D CA -1.253 52.753 54.000 0.010 0.000 0.876 283 D CB 0.815 41.618 40.800 0.005 0.000 1.161 283 D HN 0.263 nan 8.370 nan 0.000 0.478 284 P HA -0.046 nan 4.420 nan 0.000 0.221 284 P C 0.821 178.107 177.300 -0.024 0.000 1.150 284 P CA 1.041 64.119 63.100 -0.037 0.000 0.800 284 P CB 0.134 31.813 31.700 -0.034 0.000 0.787 285 A N -0.177 122.627 122.820 -0.026 0.000 1.930 285 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 285 A C 2.195 179.756 177.584 -0.038 0.000 1.175 285 A CA 0.995 53.014 52.037 -0.030 0.000 0.627 285 A CB -1.568 17.412 19.000 -0.033 0.000 0.815 285 A HN 0.129 nan 8.150 nan 0.000 0.443 286 L N -0.087 121.113 121.223 -0.038 0.000 2.017 286 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 286 L C 2.508 179.356 176.870 -0.038 0.000 1.073 286 L CA 1.744 56.558 54.840 -0.043 0.000 0.745 286 L CB -0.402 41.637 42.059 -0.033 0.000 0.894 286 L HN 0.288 nan 8.230 nan 0.000 0.432 287 V N 0.187 120.086 119.914 -0.024 0.000 2.255 287 V HA -0.336 3.783 4.120 -0.000 0.000 0.247 287 V C 2.488 178.571 176.094 -0.018 0.000 1.051 287 V CA 2.023 64.316 62.300 -0.012 0.000 1.018 287 V CB -0.527 31.297 31.823 0.001 0.000 0.641 287 V HN 0.437 nan 8.190 nan 0.000 0.445 288 K N -0.262 120.126 120.400 -0.019 0.000 2.057 288 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 288 K C 2.243 178.817 176.600 -0.044 0.000 1.049 288 K CA 1.823 58.096 56.287 -0.022 0.000 0.931 288 K CB -0.185 32.304 32.500 -0.019 0.000 0.714 288 K HN 0.606 nan 8.250 nan 0.000 0.440 289 E N 1.125 121.292 120.200 -0.055 0.000 2.072 289 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 289 E C 2.026 178.567 176.600 -0.097 0.000 0.985 289 E CA 0.696 57.048 56.400 -0.079 0.000 0.801 289 E CB -0.000 29.651 29.700 -0.080 0.000 0.750 289 E HN 0.222 nan 8.360 nan 0.000 0.452 290 L N 0.990 122.164 121.223 -0.083 0.000 1.989 290 L HA -0.176 4.163 4.340 -0.000 0.000 0.211 290 L C 2.761 179.583 176.870 -0.081 0.000 1.071 290 L CA 2.045 56.833 54.840 -0.087 0.000 0.749 290 L CB -0.494 41.526 42.059 -0.064 0.000 0.890 290 L HN 0.330 nan 8.230 nan 0.000 0.431 291 V N -2.850 117.032 119.914 -0.054 0.000 2.427 291 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 291 V C 2.291 178.347 176.094 -0.063 0.000 1.051 291 V CA 1.443 63.723 62.300 -0.034 0.000 1.048 291 V CB -0.636 31.184 31.823 -0.005 0.000 0.666 291 V HN 0.351 nan 8.190 nan 0.000 0.456 292 E N 1.051 121.192 120.200 -0.099 0.000 2.072 292 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 292 E C 2.144 178.548 176.600 -0.328 0.000 0.985 292 E CA 1.606 57.912 56.400 -0.157 0.000 0.801 292 E CB -0.724 28.897 29.700 -0.131 0.000 0.750 292 E HN 0.651 nan 8.360 nan 0.000 0.452 293 L N -0.245 120.793 121.223 -0.308 0.000 2.079 293 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 293 L C 1.625 178.174 176.870 -0.533 0.000 1.081 293 L CA 0.586 55.163 54.840 -0.439 0.000 0.752 293 L CB -0.248 41.657 42.059 -0.256 0.000 0.896 293 L HN 0.161 nan 8.230 nan 0.000 0.433 294 L N -1.606 119.491 121.223 -0.209 0.000 2.591 294 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 294 L C 0.251 177.287 176.870 0.277 0.000 1.133 294 L CA 0.483 55.364 54.840 0.068 0.000 0.880 294 L CB -0.686 41.424 42.059 0.085 0.000 1.033 294 L HN 0.348 nan 8.230 nan 0.000 0.450 295 W N -0.621 120.696 121.300 0.028 0.000 4.034 295 W HA -0.254 4.406 4.660 -0.000 0.000 0.345 295 W C -0.100 176.431 176.519 0.019 0.000 1.308 295 W CA 0.038 57.396 57.345 0.023 0.000 0.740 295 W CB -1.870 27.604 29.460 0.024 0.000 2.404 295 W HN 0.041 nan 8.180 nan 0.000 1.353 296 L N 0.588 121.893 121.223 0.137 0.000 2.358 296 L HA 0.316 4.656 4.340 -0.000 0.000 0.268 296 L C 1.772 178.680 176.870 0.064 0.000 1.032 296 L CA -0.471 54.426 54.840 0.096 0.000 0.805 296 L CB 1.009 43.108 42.059 0.067 0.000 1.253 296 L HN -0.168 nan 8.230 nan 0.000 0.452 297 K N 0.360 120.794 120.400 0.057 0.000 2.308 297 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 297 K C 0.977 177.599 176.600 0.036 0.000 1.049 297 K CA 0.831 57.145 56.287 0.045 0.000 0.991 297 K CB 0.756 33.283 32.500 0.046 0.000 0.836 297 K HN 0.882 nan 8.250 nan 0.000 0.500 298 G N 2.625 111.449 108.800 0.040 0.000 2.231 298 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.206 298 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.206 298 G C 0.339 175.268 174.900 0.050 0.000 0.996 298 G CA 0.358 45.483 45.100 0.043 0.000 0.645 298 G HN 0.514 nan 8.290 nan 0.000 0.498 299 D N 0.769 121.196 120.400 0.045 0.000 2.398 299 D HA 0.307 4.947 4.640 -0.000 0.000 0.210 299 D C 0.486 176.810 176.300 0.041 0.000 1.094 299 D CA -0.042 53.984 54.000 0.044 0.000 0.839 299 D CB -0.081 40.742 40.800 0.038 0.000 0.963 299 D HN 0.383 nan 8.370 nan 0.000 0.506 300 E N 2.897 123.121 120.200 0.041 0.000 2.480 300 E HA 0.126 4.476 4.350 -0.000 0.000 0.258 300 E C -2.118 174.504 176.600 0.037 0.000 0.984 300 E CA -1.155 55.267 56.400 0.036 0.000 0.930 300 E CB 0.150 29.872 29.700 0.036 0.000 0.936 300 E HN 0.238 nan 8.360 nan 0.000 0.466 301 P HA -0.035 nan 4.420 nan 0.000 0.267 301 P C -0.719 176.600 177.300 0.032 0.000 1.205 301 P CA -0.000 63.118 63.100 0.030 0.000 0.765 301 P CB 0.594 32.306 31.700 0.021 0.000 0.828 302 V N 0.444 120.383 119.914 0.042 0.000 2.962 302 V HA 0.680 4.799 4.120 -0.000 0.000 0.313 302 V C -0.338 175.783 176.094 0.046 0.000 1.099 302 V CA -0.706 61.622 62.300 0.046 0.000 0.971 302 V CB 2.001 33.861 31.823 0.061 0.000 1.028 302 V HN 0.368 nan 8.190 nan 0.000 0.430 303 T N 2.742 117.322 114.554 0.042 0.000 2.758 303 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 303 T C -0.513 174.213 174.700 0.044 0.000 0.981 303 T CA -0.301 61.814 62.100 0.024 0.000 0.965 303 T CB 1.263 70.138 68.868 0.011 0.000 0.927 303 T HN 0.751 nan 8.240 nan 0.000 0.448 304 V N 4.033 123.943 119.914 -0.006 0.000 2.483 304 V HA 0.332 4.452 4.120 -0.000 0.000 0.297 304 V C 0.323 176.334 176.094 -0.138 0.000 1.027 304 V CA -0.986 61.293 62.300 -0.036 0.000 0.855 304 V CB 1.300 33.073 31.823 -0.083 0.000 0.995 304 V HN 1.029 nan 8.190 nan 0.000 0.424 305 E N 3.927 124.073 120.200 -0.090 0.000 2.165 305 E HA -0.322 4.028 4.350 -0.000 0.000 0.203 305 E C 1.294 177.839 176.600 -0.092 0.000 1.335 305 E CA 0.720 57.065 56.400 -0.092 0.000 0.708 305 E CB -1.219 28.405 29.700 -0.127 0.000 1.105 305 E HN 1.487 nan 8.360 nan 0.000 0.346 306 G N 0.009 108.771 108.800 -0.064 0.000 2.299 306 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.237 306 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.237 306 G C 0.353 175.214 174.900 -0.065 0.000 1.027 306 G CA 0.576 45.642 45.100 -0.057 0.000 0.619 306 G HN 0.350 nan 8.290 nan 0.000 0.513 307 K N 1.234 121.577 120.400 -0.096 0.000 2.156 307 K HA 0.647 4.967 4.320 -0.000 0.000 0.271 307 K C -0.170 176.389 176.600 -0.068 0.000 0.995 307 K CA 0.211 56.441 56.287 -0.095 0.000 0.890 307 K CB 1.416 33.831 32.500 -0.142 0.000 1.073 307 K HN 0.086 nan 8.250 nan 0.000 0.454 308 T N 5.081 119.608 114.554 -0.044 0.000 2.744 308 T HA 0.532 4.881 4.350 -0.000 0.000 0.291 308 T C -0.928 173.765 174.700 -0.012 0.000 0.957 308 T CA -0.591 61.498 62.100 -0.018 0.000 1.002 308 T CB -0.068 68.793 68.868 -0.011 0.000 0.919 308 T HN 0.457 nan 8.240 nan 0.000 0.468 309 L N 6.797 128.028 121.223 0.012 0.000 2.371 309 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 309 L C -2.249 174.655 176.870 0.057 0.000 1.006 309 L CA -2.843 52.016 54.840 0.032 0.000 0.818 309 L CB 2.456 44.553 42.059 0.064 0.000 1.354 309 L HN 0.419 nan 8.230 nan 0.000 0.415 310 P HA -0.000 nan 4.420 nan 0.000 0.266 310 P C 0.939 178.298 177.300 0.098 0.000 1.195 310 P CA -0.096 63.045 63.100 0.068 0.000 0.768 310 P CB 0.989 32.727 31.700 0.065 0.000 0.838 311 L N 2.406 123.679 121.223 0.084 0.000 2.010 311 L HA -0.326 4.014 4.340 -0.000 0.000 0.219 311 L C 1.793 178.732 176.870 0.116 0.000 1.077 311 L CA 2.214 57.107 54.840 0.088 0.000 0.773 311 L CB -0.584 41.509 42.059 0.056 0.000 0.892 311 L HN 0.385 nan 8.230 nan 0.000 0.436 312 N N -0.206 118.557 118.700 0.106 0.000 2.149 312 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 312 N C 1.693 177.310 175.510 0.177 0.000 1.019 312 N CA 1.586 54.704 53.050 0.113 0.000 0.857 312 N CB -0.145 38.398 38.487 0.093 0.000 0.997 312 N HN 0.477 nan 8.380 nan 0.000 0.426 313 E N -0.005 120.329 120.200 0.223 0.000 2.170 313 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 313 E C 1.769 178.611 176.600 0.403 0.000 0.981 313 E CA 0.622 57.236 56.400 0.357 0.000 0.830 313 E CB 0.004 29.857 29.700 0.255 0.000 0.775 313 E HN 0.285 nan 8.360 nan 0.000 0.470 314 A N 1.169 124.194 122.820 0.342 0.000 1.883 314 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 314 A C 2.074 179.959 177.584 0.502 0.000 1.186 314 A CA 1.138 53.455 52.037 0.467 0.000 0.624 314 A CB -0.583 18.648 19.000 0.384 0.000 0.822 314 A HN 0.315 nan 8.150 nan 0.000 0.444 315 L N -0.404 121.026 121.223 0.345 0.000 2.093 315 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 315 L C 2.613 179.581 176.870 0.163 0.000 1.085 315 L CA 2.237 57.236 54.840 0.265 0.000 0.755 315 L CB -0.976 41.163 42.059 0.132 0.000 0.904 315 L HN 0.642 nan 8.230 nan 0.000 0.435 316 Q N -2.129 117.738 119.800 0.112 0.000 2.123 316 Q HA -0.194 4.145 4.340 -0.000 0.000 0.199 316 Q C 1.907 177.745 176.000 -0.270 0.000 0.966 316 Q CA 1.339 57.079 55.803 -0.105 0.000 0.845 316 Q CB 0.006 28.619 28.738 -0.208 0.000 0.907 316 Q HN 0.517 nan 8.270 nan 0.000 0.439 317 W N -1.259 119.882 121.300 -0.265 0.000 2.915 317 W HA 0.121 4.781 4.660 -0.000 0.000 0.276 317 W C 1.038 177.144 176.519 -0.689 0.000 1.215 317 W CA 0.234 57.238 57.345 -0.567 0.000 1.514 317 W CB 0.603 29.568 29.460 -0.825 0.000 1.017 317 W HN 0.300 nan 8.180 nan 0.000 0.598 318 H N -2.469 116.631 119.070 0.051 0.000 3.058 318 H HA 0.199 4.755 4.556 -0.000 0.000 0.266 318 H C -0.650 174.335 175.328 -0.571 0.000 1.135 318 H CA 0.360 56.263 56.048 -0.241 0.000 1.174 318 H CB 0.455 30.031 29.762 -0.309 0.000 1.581 318 H HN -0.147 nan 8.280 nan 0.000 0.553 319 F N 1.000 121.010 119.950 0.100 0.000 2.563 319 F HA 0.274 4.801 4.527 -0.000 0.000 0.316 319 F C 0.484 176.311 175.800 0.046 0.000 1.076 319 F CA -1.175 56.872 58.000 0.078 0.000 0.921 319 F CB 2.152 41.200 39.000 0.079 0.000 1.209 319 F HN -0.189 nan 8.300 nan 0.000 0.462 320 E N 1.498 121.845 120.200 0.245 0.000 2.257 320 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 320 E C -0.255 176.451 176.600 0.176 0.000 1.049 320 E CA 0.214 56.733 56.400 0.198 0.000 0.876 320 E CB 0.543 30.344 29.700 0.169 0.000 1.035 320 E HN 0.585 nan 8.360 nan 0.000 0.419 321 L N 3.389 124.702 121.223 0.149 0.000 2.781 321 L HA 0.112 4.452 4.340 -0.000 0.000 0.245 321 L C 1.423 178.332 176.870 0.064 0.000 1.118 321 L CA 0.678 55.573 54.840 0.092 0.000 0.918 321 L CB 0.573 42.678 42.059 0.077 0.000 1.246 321 L HN 0.732 nan 8.230 nan 0.000 0.526 322 T N -4.380 110.225 114.554 0.085 0.000 3.044 322 T HA 0.332 4.681 4.350 -0.000 0.000 0.260 322 T C 0.247 174.982 174.700 0.058 0.000 1.019 322 T CA -0.059 62.079 62.100 0.064 0.000 0.921 322 T CB 0.152 69.054 68.868 0.057 0.000 1.053 322 T HN -0.147 nan 8.240 nan 0.000 0.533 323 V N 2.665 122.611 119.914 0.054 0.000 2.380 323 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 323 V C -0.558 175.556 176.094 0.034 0.000 1.015 323 V CA -1.185 61.138 62.300 0.037 0.000 0.834 323 V CB 1.137 32.984 31.823 0.040 0.000 1.009 323 V HN 0.292 nan 8.190 nan 0.000 0.428 324 N N 2.900 121.611 118.700 0.018 0.000 2.463 324 N HA 0.677 5.417 4.740 -0.000 0.000 0.270 324 N C -0.094 175.436 175.510 0.034 0.000 1.205 324 N CA 0.022 53.086 53.050 0.024 0.000 0.974 324 N CB 1.924 40.418 38.487 0.012 0.000 1.197 324 N HN 0.858 nan 8.380 nan 0.000 0.504 325 T N -2.730 111.856 114.554 0.053 0.000 2.864 325 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 325 T C 0.916 175.663 174.700 0.078 0.000 1.166 325 T CA -0.275 61.859 62.100 0.057 0.000 1.007 325 T CB 1.037 69.936 68.868 0.052 0.000 1.219 325 T HN 0.369 nan 8.240 nan 0.000 0.506 326 A N 1.807 124.672 122.820 0.075 0.000 1.903 326 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 326 A C 2.157 179.787 177.584 0.076 0.000 1.191 326 A CA 2.187 54.273 52.037 0.083 0.000 0.638 326 A CB -1.316 17.725 19.000 0.068 0.000 0.823 326 A HN 0.829 nan 8.150 nan 0.000 0.451 327 N N -0.046 118.693 118.700 0.065 0.000 2.142 327 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 327 N C 1.663 177.217 175.510 0.074 0.000 1.023 327 N CA 1.483 54.570 53.050 0.062 0.000 0.852 327 N CB -0.485 38.035 38.487 0.055 0.000 0.998 327 N HN 0.591 nan 8.380 nan 0.000 0.424 328 I N 0.365 120.983 120.570 0.079 0.000 2.163 328 I HA -0.238 3.931 4.170 -0.000 0.000 0.243 328 I C 1.984 178.173 176.117 0.120 0.000 1.085 328 I CA 0.910 62.264 61.300 0.090 0.000 1.347 328 I CB -0.305 37.739 38.000 0.073 0.000 1.044 328 I HN -0.065 nan 8.210 nan 0.000 0.408 329 V N 0.589 120.576 119.914 0.123 0.000 2.343 329 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 329 V C 2.467 178.630 176.094 0.115 0.000 1.051 329 V CA 2.055 64.442 62.300 0.145 0.000 1.036 329 V CB -0.650 31.269 31.823 0.160 0.000 0.654 329 V HN 0.466 nan 8.190 nan 0.000 0.451 330 E N 0.366 120.615 120.200 0.081 0.000 2.051 330 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 330 E C 2.081 178.715 176.600 0.057 0.000 0.991 330 E CA 1.556 57.987 56.400 0.052 0.000 0.799 330 E CB -0.048 29.678 29.700 0.043 0.000 0.748 330 E HN 0.586 nan 8.360 nan 0.000 0.449 331 N N -0.256 118.490 118.700 0.078 0.000 2.188 331 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 331 N C 1.576 177.142 175.510 0.094 0.000 1.018 331 N CA 0.958 54.051 53.050 0.072 0.000 0.858 331 N CB -0.553 37.980 38.487 0.076 0.000 0.989 331 N HN 0.295 nan 8.380 nan 0.000 0.426 332 Y N 1.649 121.960 120.300 0.018 0.000 2.181 332 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 332 Y C 2.262 178.171 175.900 0.014 0.000 1.146 332 Y CA 1.591 59.703 58.100 0.020 0.000 1.164 332 Y CB -0.514 37.964 38.460 0.030 0.000 0.982 332 Y HN 0.067 nan 8.280 nan 0.000 0.515 333 A N -0.700 122.121 122.820 0.002 0.000 1.877 333 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 333 A C 2.278 179.794 177.584 -0.114 0.000 1.186 333 A CA 2.347 54.333 52.037 -0.085 0.000 0.620 333 A CB -1.426 17.564 19.000 -0.017 0.000 0.822 333 A HN 0.497 nan 8.150 nan 0.000 0.443 334 T N -0.052 114.464 114.554 -0.062 0.000 2.684 334 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 334 T C 1.845 176.499 174.700 -0.077 0.000 1.036 334 T CA 1.640 63.709 62.100 -0.052 0.000 1.148 334 T CB -0.379 68.477 68.868 -0.020 0.000 0.863 334 T HN 0.276 nan 8.240 nan 0.000 0.436 335 L N 1.414 122.580 121.223 -0.095 0.000 2.017 335 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 335 L C 2.530 179.311 176.870 -0.149 0.000 1.073 335 L CA 2.164 56.944 54.840 -0.100 0.000 0.745 335 L CB -0.891 41.120 42.059 -0.079 0.000 0.894 335 L HN 0.441 nan 8.230 nan 0.000 0.432 336 T N -4.792 109.600 114.554 -0.269 0.000 3.086 336 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 336 T C 0.897 175.497 174.700 -0.167 0.000 1.074 336 T CA -0.087 61.861 62.100 -0.253 0.000 0.988 336 T CB -0.143 68.450 68.868 -0.459 0.000 0.988 336 T HN 0.236 nan 8.240 nan 0.000 0.530 337 R N 1.221 121.636 120.500 -0.141 0.000 3.333 337 R HA -0.129 4.211 4.340 -0.000 0.000 0.256 337 R C 0.047 176.302 176.300 -0.075 0.000 1.010 337 R CA 0.710 56.758 56.100 -0.087 0.000 0.680 337 R CB -2.645 27.618 30.300 -0.061 0.000 1.102 337 R HN 0.553 nan 8.270 nan 0.000 0.440 338 S N -0.156 115.486 115.700 -0.095 0.000 2.506 338 S HA -0.017 4.453 4.470 -0.000 0.000 0.291 338 S C 1.517 176.106 174.600 -0.018 0.000 1.230 338 S CA 0.189 58.360 58.200 -0.048 0.000 1.107 338 S CB 0.859 64.037 63.200 -0.037 0.000 0.942 338 S HN 0.481 nan 8.310 nan 0.000 0.502 339 E N 3.187 123.387 120.200 -0.001 0.000 2.097 339 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 339 E C 1.744 178.348 176.600 0.008 0.000 1.000 339 E CA 1.897 58.299 56.400 0.004 0.000 0.804 339 E CB -0.188 29.520 29.700 0.013 0.000 0.740 339 E HN 0.960 nan 8.360 nan 0.000 0.454 340 T N -1.636 112.933 114.554 0.025 0.000 3.043 340 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 340 T C 1.662 176.357 174.700 -0.007 0.000 1.094 340 T CA 0.190 62.307 62.100 0.027 0.000 1.127 340 T CB 0.153 69.060 68.868 0.066 0.000 0.905 340 T HN 0.014 nan 8.240 nan 0.000 0.490 341 L N -0.105 121.103 121.223 -0.025 0.000 2.357 341 L HA 0.424 4.764 4.340 -0.000 0.000 0.211 341 L C 2.159 178.983 176.870 -0.077 0.000 1.075 341 L CA 0.375 55.157 54.840 -0.097 0.000 0.830 341 L CB -1.243 40.772 42.059 -0.072 0.000 0.996 341 L HN 0.209 nan 8.230 nan 0.000 0.467 342 L N 0.896 122.092 121.223 -0.045 0.000 2.051 342 L HA -0.177 4.163 4.340 -0.000 0.000 0.214 342 L C -0.268 176.585 176.870 -0.028 0.000 1.076 342 L CA 2.201 57.020 54.840 -0.034 0.000 0.758 342 L CB -2.079 39.963 42.059 -0.027 0.000 0.890 342 L HN 0.161 nan 8.230 nan 0.000 0.433 343 P HA -0.169 nan 4.420 nan 0.000 0.220 343 P C 1.891 179.182 177.300 -0.015 0.000 1.144 343 P CA 1.232 64.322 63.100 -0.016 0.000 0.800 343 P CB -0.007 31.686 31.700 -0.011 0.000 0.772 344 L N -2.444 118.761 121.223 -0.030 0.000 2.341 344 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 344 L C 0.825 177.691 176.870 -0.006 0.000 1.115 344 L CA 0.001 54.830 54.840 -0.020 0.000 0.820 344 L CB -0.571 41.455 42.059 -0.055 0.000 0.944 344 L HN -0.235 nan 8.230 nan 0.000 0.452 345 V N 1.261 121.167 119.914 -0.012 0.000 2.763 345 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 345 V C 1.435 177.531 176.094 0.004 0.000 1.059 345 V CA 1.191 63.490 62.300 -0.002 0.000 1.138 345 V CB 0.458 32.277 31.823 -0.006 0.000 0.940 345 V HN 0.634 nan 8.190 nan 0.000 0.489 346 G N 3.265 112.071 108.800 0.010 0.000 2.179 346 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 346 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 346 G C 0.088 174.996 174.900 0.014 0.000 0.977 346 G CA 0.259 45.366 45.100 0.011 0.000 0.641 346 G HN 0.782 nan 8.290 nan 0.000 0.533 347 D N 0.092 120.503 120.400 0.018 0.000 2.408 347 D HA 0.366 5.005 4.640 -0.000 0.000 0.261 347 D C 1.273 177.593 176.300 0.034 0.000 1.190 347 D CA -0.392 53.621 54.000 0.022 0.000 0.910 347 D CB 0.804 41.616 40.800 0.020 0.000 1.097 347 D HN 0.247 nan 8.370 nan 0.000 0.522 348 K N 2.324 122.744 120.400 0.034 0.000 2.009 348 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 348 K C 1.748 178.381 176.600 0.056 0.000 1.049 348 K CA 1.729 58.041 56.287 0.043 0.000 0.929 348 K CB 0.075 32.596 32.500 0.035 0.000 0.714 348 K HN 0.303 nan 8.250 nan 0.000 0.440 349 A N 1.327 124.176 122.820 0.048 0.000 1.940 349 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 349 A C 1.977 179.614 177.584 0.088 0.000 1.176 349 A CA 1.744 53.815 52.037 0.058 0.000 0.631 349 A CB -0.428 18.592 19.000 0.034 0.000 0.814 349 A HN 0.312 nan 8.150 nan 0.000 0.446 350 K N -0.647 119.800 120.400 0.078 0.000 2.025 350 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 350 K C 1.944 178.643 176.600 0.164 0.000 1.049 350 K CA 1.263 57.614 56.287 0.107 0.000 0.933 350 K CB -0.387 32.152 32.500 0.065 0.000 0.714 350 K HN 0.511 nan 8.250 nan 0.000 0.438 351 L N 1.072 122.367 121.223 0.119 0.000 2.046 351 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 351 L C 2.564 179.535 176.870 0.169 0.000 1.077 351 L CA 1.366 56.286 54.840 0.134 0.000 0.747 351 L CB -0.383 41.727 42.059 0.085 0.000 0.896 351 L HN 0.223 nan 8.230 nan 0.000 0.432 352 Q N -1.166 118.715 119.800 0.134 0.000 2.124 352 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 352 Q C 2.096 178.171 176.000 0.125 0.000 0.977 352 Q CA 1.746 57.616 55.803 0.112 0.000 0.850 352 Q CB -0.180 28.609 28.738 0.084 0.000 0.901 352 Q HN 0.545 nan 8.270 nan 0.000 0.429 353 H N -0.646 118.471 119.070 0.079 0.000 2.326 353 H HA -0.177 4.379 4.556 -0.000 0.000 0.301 353 H C 1.780 177.159 175.328 0.086 0.000 1.081 353 H CA 1.669 57.756 56.048 0.066 0.000 1.334 353 H CB -0.248 29.555 29.762 0.068 0.000 1.385 353 H HN 0.282 nan 8.280 nan 0.000 0.504 354 Y N 0.583 120.921 120.300 0.064 0.000 2.128 354 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 354 Y C 2.617 178.495 175.900 -0.037 0.000 1.154 354 Y CA 1.911 60.020 58.100 0.016 0.000 1.149 354 Y CB -0.748 37.770 38.460 0.096 0.000 0.976 354 Y HN 0.365 nan 8.280 nan 0.000 0.505 355 A N -0.020 122.875 122.820 0.125 0.000 1.969 355 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 355 A C 2.252 179.787 177.584 -0.081 0.000 1.169 355 A CA 1.515 53.575 52.037 0.039 0.000 0.635 355 A CB -1.256 17.797 19.000 0.088 0.000 0.810 355 A HN 0.556 nan 8.150 nan 0.000 0.445 356 A N -2.045 120.701 122.820 -0.124 0.000 2.167 356 A HA 0.135 4.455 4.320 -0.000 0.000 0.214 356 A C 2.006 179.442 177.584 -0.247 0.000 1.151 356 A CA 1.749 53.689 52.037 -0.162 0.000 0.735 356 A CB -0.432 18.487 19.000 -0.135 0.000 0.802 356 A HN 0.356 nan 8.150 nan 0.000 0.467 357 T N -0.942 113.421 114.554 -0.319 0.000 3.000 357 T HA 0.139 4.489 4.350 -0.000 0.000 0.248 357 T C 0.045 174.582 174.700 -0.271 0.000 1.034 357 T CA 1.126 63.020 62.100 -0.344 0.000 1.060 357 T CB 0.221 68.783 68.868 -0.510 0.000 0.983 357 T HN 0.321 nan 8.240 nan 0.000 0.482 358 T N 3.654 118.012 114.554 -0.326 0.000 2.963 358 T HA 0.420 4.769 4.350 -0.000 0.000 0.328 358 T C -2.828 171.764 174.700 -0.180 0.000 1.048 358 T CA -1.174 60.746 62.100 -0.299 0.000 1.033 358 T CB 1.968 70.416 68.868 -0.701 0.000 1.010 358 T HN -0.060 nan 8.240 nan 0.000 0.469 359 P HA 0.183 nan 4.420 nan 0.000 0.270 359 P C 1.012 178.246 177.300 -0.110 0.000 1.221 359 P CA -0.241 62.831 63.100 -0.047 0.000 0.788 359 P CB 0.656 32.361 31.700 0.007 0.000 0.904 360 I N 0.799 121.316 120.570 -0.088 0.000 2.208 360 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 360 I C 2.312 178.306 176.117 -0.206 0.000 1.097 360 I CA 1.451 62.671 61.300 -0.133 0.000 1.363 360 I CB -0.454 37.489 38.000 -0.093 0.000 1.051 360 I HN 0.191 nan 8.210 nan 0.000 0.413 361 V N 0.923 120.730 119.914 -0.179 0.000 2.407 361 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 361 V C 1.948 177.861 176.094 -0.301 0.000 1.055 361 V CA 2.284 64.461 62.300 -0.204 0.000 1.049 361 V CB -0.426 31.304 31.823 -0.155 0.000 0.662 361 V HN 0.402 nan 8.190 nan 0.000 0.455 362 D N -0.738 119.432 120.400 -0.384 0.000 2.162 362 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 362 D C 2.009 177.782 176.300 -0.879 0.000 0.967 362 D CA 1.524 55.068 54.000 -0.760 0.000 0.840 362 D CB -0.122 40.246 40.800 -0.721 0.000 0.972 362 D HN 0.515 nan 8.370 nan 0.000 0.482 363 M N 1.167 120.524 119.600 -0.405 0.000 2.073 363 M HA -0.193 4.286 4.480 -0.000 0.000 0.258 363 M C 2.227 178.430 176.300 -0.163 0.000 1.070 363 M CA 1.671 56.901 55.300 -0.118 0.000 1.103 363 M CB 0.005 32.597 32.600 -0.014 0.000 1.321 363 M HN -0.008 nan 8.290 nan 0.000 0.405 364 V N -0.988 118.733 119.914 -0.322 0.000 2.871 364 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 364 V C 2.121 178.172 176.094 -0.072 0.000 1.082 364 V CA 1.823 64.014 62.300 -0.182 0.000 1.105 364 V CB -0.910 30.765 31.823 -0.247 0.000 0.713 364 V HN 0.605 nan 8.190 nan 0.000 0.473 365 R N -0.966 119.411 120.500 -0.205 0.000 2.096 365 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 365 R C 1.932 178.287 176.300 0.093 0.000 1.127 365 R CA 2.245 58.260 56.100 -0.143 0.000 0.968 365 R CB -0.291 29.840 30.300 -0.282 0.000 0.861 365 R HN 0.586 nan 8.270 nan 0.000 0.440 366 F N -1.191 118.801 119.950 0.069 0.000 2.512 366 F HA 0.188 4.715 4.527 -0.000 0.000 0.296 366 F C 1.110 176.989 175.800 0.131 0.000 1.110 366 F CA 0.274 58.335 58.000 0.102 0.000 1.446 366 F CB 0.044 39.125 39.000 0.136 0.000 1.092 366 F HN -0.130 nan 8.300 nan 0.000 0.554 367 S N 1.669 117.563 115.700 0.322 0.000 2.204 367 S HA 0.331 4.801 4.470 -0.000 0.000 0.147 367 S C -2.827 171.972 174.600 0.331 0.000 1.711 367 S CA -1.308 57.072 58.200 0.301 0.000 1.274 367 S CB 0.125 63.518 63.200 0.323 0.000 1.257 367 S HN -0.224 nan 8.310 nan 0.000 0.404 368 P HA 0.587 nan 4.420 nan 0.000 0.274 368 P C -0.811 176.748 177.300 0.431 0.000 1.231 368 P CA -0.220 63.043 63.100 0.271 0.000 0.790 368 P CB 1.248 33.015 31.700 0.112 0.000 0.951 369 A N 1.605 124.753 122.820 0.546 0.000 2.605 369 A HA 0.440 4.759 4.320 -0.000 0.000 0.294 369 A C -1.305 176.643 177.584 0.606 0.000 1.062 369 A CA -0.749 51.589 52.037 0.501 0.000 0.682 369 A CB 0.874 19.973 19.000 0.166 0.000 1.278 369 A HN 0.436 nan 8.150 nan 0.000 0.410 370 Q N 0.445 120.469 119.800 0.374 0.000 2.271 370 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 370 Q C -0.685 175.428 176.000 0.188 0.000 1.051 370 Q CA 0.421 56.395 55.803 0.285 0.000 0.901 370 Q CB 0.626 29.318 28.738 -0.077 0.000 1.174 370 Q HN 0.506 nan 8.270 nan 0.000 0.385 371 L N 2.528 123.875 121.223 0.206 0.000 2.354 371 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 371 L C -0.845 176.082 176.870 0.094 0.000 1.008 371 L CA -0.701 54.215 54.840 0.127 0.000 0.819 371 L CB 1.984 44.130 42.059 0.145 0.000 1.339 371 L HN 0.797 nan 8.230 nan 0.000 0.420 372 D N 2.097 122.532 120.400 0.057 0.000 2.294 372 D HA 0.256 4.896 4.640 -0.000 0.000 0.250 372 D C 0.598 176.917 176.300 0.031 0.000 1.058 372 D CA 0.118 54.143 54.000 0.043 0.000 0.950 372 D CB 1.814 42.630 40.800 0.027 0.000 1.158 372 D HN 0.624 nan 8.370 nan 0.000 0.453 373 A N 1.818 124.652 122.820 0.024 0.000 1.940 373 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 373 A C 1.937 179.511 177.584 -0.016 0.000 1.176 373 A CA 1.285 53.326 52.037 0.007 0.000 0.631 373 A CB -0.551 18.459 19.000 0.016 0.000 0.814 373 A HN 0.638 nan 8.150 nan 0.000 0.446 374 E N -0.105 120.092 120.200 -0.005 0.000 2.072 374 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 374 E C 2.365 178.954 176.600 -0.018 0.000 0.985 374 E CA 1.152 57.545 56.400 -0.011 0.000 0.801 374 E CB -0.570 29.132 29.700 0.003 0.000 0.750 374 E HN 0.505 nan 8.360 nan 0.000 0.452 375 A N 1.596 124.414 122.820 -0.003 0.000 1.883 375 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 375 A C 2.376 179.957 177.584 -0.005 0.000 1.186 375 A CA 1.386 53.427 52.037 0.005 0.000 0.624 375 A CB -0.847 18.166 19.000 0.021 0.000 0.822 375 A HN 0.326 nan 8.150 nan 0.000 0.444 376 L N -1.082 120.132 121.223 -0.015 0.000 1.970 376 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 376 L C 2.465 179.242 176.870 -0.156 0.000 1.071 376 L CA 2.029 56.840 54.840 -0.047 0.000 0.751 376 L CB -0.389 41.642 42.059 -0.047 0.000 0.889 376 L HN 0.360 nan 8.230 nan 0.000 0.432 377 I N 0.391 120.823 120.570 -0.231 0.000 2.286 377 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 377 I C 2.390 178.327 176.117 -0.299 0.000 1.115 377 I CA 1.258 62.266 61.300 -0.487 0.000 1.392 377 I CB -0.842 36.928 38.000 -0.384 0.000 1.065 377 I HN 0.398 nan 8.210 nan 0.000 0.418 378 N N 0.438 119.074 118.700 -0.108 0.000 2.289 378 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 378 N C 1.957 177.469 175.510 0.003 0.000 1.016 378 N CA 0.856 53.896 53.050 -0.016 0.000 0.872 378 N CB 0.050 38.539 38.487 0.003 0.000 0.973 378 N HN 0.237 nan 8.380 nan 0.000 0.433 379 L N 0.990 122.202 121.223 -0.019 0.000 2.109 379 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 379 L C 0.293 177.179 176.870 0.027 0.000 1.086 379 L CA 0.883 55.735 54.840 0.020 0.000 0.760 379 L CB -0.553 41.528 42.059 0.036 0.000 0.910 379 L HN 0.048 nan 8.230 nan 0.000 0.437 380 L N 0.345 121.555 121.223 -0.022 0.000 2.418 380 L HA 0.282 4.622 4.340 -0.000 0.000 0.265 380 L C 0.463 177.472 176.870 0.232 0.000 1.143 380 L CA 0.224 55.094 54.840 0.049 0.000 0.809 380 L CB 0.714 42.698 42.059 -0.126 0.000 1.124 380 L HN 0.178 nan 8.230 nan 0.000 0.456 381 R N 2.658 123.316 120.500 0.264 0.000 2.486 381 R HA 0.457 4.797 4.340 -0.000 0.000 0.286 381 R C -2.280 174.196 176.300 0.294 0.000 0.999 381 R CA -1.790 54.459 56.100 0.249 0.000 0.993 381 R CB 0.440 30.828 30.300 0.148 0.000 1.084 381 R HN 0.390 nan 8.270 nan 0.000 0.487 382 P HA -0.040 nan 4.420 nan 0.000 0.271 382 P C -0.539 176.777 177.300 0.026 0.000 1.218 382 P CA -0.487 62.593 63.100 -0.034 0.000 0.780 382 P CB 0.410 32.083 31.700 -0.045 0.000 0.901 383 L N 2.567 123.776 121.223 -0.024 0.000 2.456 383 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 383 L C -0.358 176.560 176.870 0.080 0.000 1.189 383 L CA 1.006 55.850 54.840 0.006 0.000 0.846 383 L CB -0.409 41.572 42.059 -0.129 0.000 1.111 383 L HN 0.324 nan 8.230 nan 0.000 0.475 384 T N 6.338 120.911 114.554 0.032 0.000 2.952 384 T HA 0.560 4.910 4.350 -0.000 0.000 0.305 384 T C -2.780 171.772 174.700 -0.246 0.000 1.064 384 T CA -0.887 61.147 62.100 -0.110 0.000 1.008 384 T CB 1.931 70.785 68.868 -0.024 0.000 1.078 384 T HN 0.619 nan 8.240 nan 0.000 0.459 385 P HA 0.415 nan 4.420 nan 0.000 0.272 385 P C -0.748 176.419 177.300 -0.223 0.000 1.230 385 P CA -0.629 62.148 63.100 -0.538 0.000 0.788 385 P CB 0.718 31.883 31.700 -0.891 0.000 0.949 386 R N 0.759 121.175 120.500 -0.141 0.000 2.486 386 R HA 0.558 4.898 4.340 -0.000 0.000 0.286 386 R C -0.258 175.826 176.300 -0.360 0.000 0.999 386 R CA -0.736 55.220 56.100 -0.239 0.000 0.993 386 R CB 0.212 30.402 30.300 -0.183 0.000 1.084 386 R HN 0.436 nan 8.270 nan 0.000 0.487 387 L N 3.267 124.153 121.223 -0.562 0.000 2.295 387 L HA 0.483 4.823 4.340 -0.000 0.000 0.285 387 L C -0.834 175.476 176.870 -0.933 0.000 1.035 387 L CA -0.636 53.864 54.840 -0.567 0.000 0.806 387 L CB 0.791 42.592 42.059 -0.431 0.000 1.214 387 L HN 0.481 nan 8.230 nan 0.000 0.426 388 Y N 0.462 120.572 120.300 -0.316 0.000 2.376 388 Y HA 0.278 4.828 4.550 -0.000 0.000 0.340 388 Y C 0.435 176.167 175.900 -0.281 0.000 0.965 388 Y CA -0.727 57.196 58.100 -0.295 0.000 1.078 388 Y CB 2.106 40.435 38.460 -0.219 0.000 1.193 388 Y HN 0.487 nan 8.280 nan 0.000 0.452 389 S N 3.968 119.558 115.700 -0.184 0.000 2.546 389 S HA 0.169 4.638 4.470 -0.000 0.000 0.290 389 S C 0.151 174.686 174.600 -0.108 0.000 1.290 389 S CA -0.292 57.800 58.200 -0.180 0.000 1.069 389 S CB -0.106 62.967 63.200 -0.211 0.000 0.846 389 S HN 0.432 nan 8.310 nan 0.000 0.495 390 I N 2.323 122.815 120.570 -0.130 0.000 2.556 390 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 390 I C 0.995 177.082 176.117 -0.051 0.000 1.114 390 I CA -0.071 61.148 61.300 -0.136 0.000 1.418 390 I CB 0.817 38.660 38.000 -0.263 0.000 1.394 390 I HN 0.785 nan 8.210 nan 0.000 0.552 391 A N 4.899 127.714 122.820 -0.008 0.000 2.500 391 A HA 0.343 4.662 4.320 -0.000 0.000 0.267 391 A C 0.391 177.993 177.584 0.031 0.000 1.290 391 A CA -0.036 52.020 52.037 0.033 0.000 0.928 391 A CB -0.150 18.913 19.000 0.105 0.000 1.066 391 A HN 0.697 nan 8.150 nan 0.000 0.516 392 S N -1.350 114.362 115.700 0.020 0.000 2.618 392 S HA 0.719 5.189 4.470 -0.000 0.000 0.277 392 S C -0.505 174.187 174.600 0.154 0.000 1.138 392 S CA -0.270 57.916 58.200 -0.024 0.000 0.844 392 S CB 1.549 64.530 63.200 -0.365 0.000 1.127 392 S HN 0.559 nan 8.310 nan 0.000 0.474 393 S N -0.013 115.740 115.700 0.089 0.000 2.482 393 S HA 0.331 4.801 4.470 -0.000 0.000 0.303 393 S C 0.598 175.182 174.600 -0.026 0.000 1.091 393 S CA -0.623 57.627 58.200 0.084 0.000 1.057 393 S CB 1.381 64.620 63.200 0.064 0.000 1.031 393 S HN 0.740 nan 8.310 nan 0.000 0.485 394 Q N 2.837 122.524 119.800 -0.189 0.000 2.364 394 Q HA -0.040 4.300 4.340 -0.000 0.000 0.207 394 Q C 2.107 178.042 176.000 -0.109 0.000 0.970 394 Q CA 1.159 56.835 55.803 -0.210 0.000 0.888 394 Q CB -0.231 28.273 28.738 -0.389 0.000 0.951 394 Q HN 0.890 nan 8.270 nan 0.000 0.469 395 A N 0.607 123.380 122.820 -0.079 0.000 2.070 395 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 395 A C 1.783 179.355 177.584 -0.020 0.000 1.159 395 A CA 1.611 53.623 52.037 -0.042 0.000 0.656 395 A CB -0.062 18.923 19.000 -0.026 0.000 0.800 395 A HN 0.236 nan 8.150 nan 0.000 0.453 396 E N -0.801 119.389 120.200 -0.017 0.000 2.134 396 E HA 0.131 4.481 4.350 -0.000 0.000 0.194 396 E C 0.867 177.463 176.600 -0.007 0.000 0.937 396 E CA 0.787 57.186 56.400 -0.001 0.000 0.874 396 E CB 0.180 29.887 29.700 0.012 0.000 0.853 396 E HN 0.422 nan 8.360 nan 0.000 0.471 397 V N -0.711 119.185 119.914 -0.031 0.000 3.036 397 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 397 V C 0.480 176.572 176.094 -0.003 0.000 1.070 397 V CA -0.432 61.856 62.300 -0.019 0.000 1.056 397 V CB 1.726 33.476 31.823 -0.122 0.000 1.084 397 V HN 0.219 nan 8.190 nan 0.000 0.471 398 E N 1.243 121.457 120.200 0.024 0.000 2.513 398 E HA 0.145 4.495 4.350 -0.000 0.000 0.225 398 E C 0.672 177.286 176.600 0.023 0.000 1.019 398 E CA 0.422 56.825 56.400 0.004 0.000 1.041 398 E CB -0.021 29.683 29.700 0.007 0.000 2.093 398 E HN 0.955 nan 8.360 nan 0.000 0.551 399 N N 2.183 120.908 118.700 0.040 0.000 2.906 399 N HA -0.017 4.723 4.740 -0.000 0.000 0.282 399 N C -1.049 174.513 175.510 0.087 0.000 1.293 399 N CA 0.381 53.468 53.050 0.061 0.000 1.059 399 N CB -0.281 38.234 38.487 0.046 0.000 1.388 399 N HN 0.188 nan 8.380 nan 0.000 0.533 400 E N -0.744 119.528 120.200 0.121 0.000 2.343 400 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 400 E C -1.041 175.671 176.600 0.186 0.000 0.895 400 E CA -1.251 55.237 56.400 0.147 0.000 0.767 400 E CB 2.582 32.392 29.700 0.182 0.000 1.248 400 E HN 0.080 nan 8.360 nan 0.000 0.440 401 V N -0.380 119.609 119.914 0.124 0.000 2.531 401 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 401 V C -0.686 175.478 176.094 0.117 0.000 1.034 401 V CA -0.917 61.361 62.300 -0.037 0.000 0.865 401 V CB 1.052 32.731 31.823 -0.240 0.000 0.995 401 V HN 0.675 nan 8.190 nan 0.000 0.424 402 H N 2.715 121.723 119.070 -0.105 0.000 2.463 402 H HA 0.822 5.378 4.556 -0.000 0.000 0.332 402 H C -0.286 174.968 175.328 -0.123 0.000 1.127 402 H CA -0.965 55.015 56.048 -0.113 0.000 1.238 402 H CB 2.503 32.280 29.762 0.026 0.000 1.478 402 H HN 0.758 nan 8.280 nan 0.000 0.499 403 V N -0.024 119.870 119.914 -0.033 0.000 3.102 403 V HA 0.555 4.674 4.120 -0.000 0.000 0.312 403 V C -0.262 175.850 176.094 0.029 0.000 1.135 403 V CA -0.860 61.423 62.300 -0.027 0.000 1.022 403 V CB 2.128 33.878 31.823 -0.122 0.000 1.056 403 V HN 0.757 nan 8.190 nan 0.000 0.436 404 T N 1.899 116.512 114.554 0.099 0.000 2.912 404 T HA 0.576 4.926 4.350 -0.000 0.000 0.326 404 T C -0.540 174.217 174.700 0.095 0.000 1.080 404 T CA -0.254 61.946 62.100 0.168 0.000 1.000 404 T CB 0.843 69.901 68.868 0.318 0.000 1.008 404 T HN 0.718 nan 8.240 nan 0.000 0.473 405 V N 2.836 122.742 119.914 -0.014 0.000 2.347 405 V HA 0.588 4.708 4.120 -0.000 0.000 0.280 405 V C 0.997 177.108 176.094 0.028 0.000 1.021 405 V CA -0.944 61.328 62.300 -0.047 0.000 0.847 405 V CB 1.421 33.072 31.823 -0.287 0.000 0.990 405 V HN 0.941 nan 8.190 nan 0.000 0.444 406 G N 3.560 112.422 108.800 0.104 0.000 2.372 406 G HA2 0.360 4.320 3.960 -0.000 0.000 0.286 406 G HA3 0.360 4.320 3.960 -0.000 0.000 0.286 406 G C -0.304 174.640 174.900 0.074 0.000 1.153 406 G CA -0.134 45.024 45.100 0.096 0.000 0.985 406 G HN 0.606 nan 8.290 nan 0.000 0.429 407 V N 4.993 124.932 119.914 0.042 0.000 2.455 407 V HA 0.184 4.304 4.120 -0.000 0.000 0.273 407 V C 0.398 176.524 176.094 0.054 0.000 1.045 407 V CA -0.413 61.904 62.300 0.029 0.000 0.976 407 V CB 1.072 32.894 31.823 -0.001 0.000 0.993 407 V HN 0.456 nan 8.190 nan 0.000 0.475 408 V N 9.124 129.078 119.914 0.067 0.000 2.415 408 V HA 0.396 4.516 4.120 -0.000 0.000 0.267 408 V C 0.524 176.700 176.094 0.135 0.000 1.042 408 V CA 0.043 62.412 62.300 0.114 0.000 1.000 408 V CB 0.132 32.026 31.823 0.119 0.000 1.015 408 V HN 0.811 nan 8.190 nan 0.000 0.478 409 R N 4.765 125.366 120.500 0.169 0.000 2.538 409 R HA 0.642 4.981 4.340 -0.000 0.000 0.292 409 R C -1.491 174.931 176.300 0.203 0.000 1.008 409 R CA -0.640 55.517 56.100 0.096 0.000 0.896 409 R CB 2.477 32.798 30.300 0.036 0.000 1.187 409 R HN 0.816 nan 8.270 nan 0.000 0.440 410 Y N -1.405 118.890 120.300 -0.009 0.000 2.713 410 Y HA 0.445 4.995 4.550 -0.000 0.000 0.335 410 Y C -1.670 174.225 175.900 -0.008 0.000 1.222 410 Y CA -1.613 56.483 58.100 -0.007 0.000 1.061 410 Y CB 1.230 39.684 38.460 -0.011 0.000 1.314 410 Y HN 0.457 nan 8.280 nan 0.000 0.453 411 D N 0.724 121.191 120.400 0.112 0.000 2.256 411 D HA 0.606 5.246 4.640 -0.000 0.000 0.240 411 D C -1.651 174.721 176.300 0.120 0.000 1.062 411 D CA -0.496 53.527 54.000 0.039 0.000 0.832 411 D CB 1.874 42.704 40.800 0.049 0.000 1.135 411 D HN 0.616 nan 8.370 nan 0.000 0.484 412 V N 4.931 124.886 119.914 0.069 0.000 2.326 412 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 412 V C -0.273 175.917 176.094 0.160 0.000 1.015 412 V CA -0.707 61.679 62.300 0.143 0.000 0.823 412 V CB 1.260 33.168 31.823 0.141 0.000 1.009 412 V HN 0.737 nan 8.190 nan 0.000 0.436 413 E N 4.066 124.354 120.200 0.147 0.000 2.269 413 E HA -0.284 4.066 4.350 -0.000 0.000 0.223 413 E C 1.306 177.959 176.600 0.088 0.000 1.244 413 E CA 1.166 57.633 56.400 0.112 0.000 0.713 413 E CB -1.301 28.487 29.700 0.146 0.000 1.178 413 E HN 1.520 nan 8.360 nan 0.000 0.370 414 G N -0.570 108.266 108.800 0.059 0.000 2.217 414 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 414 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 414 G C 0.185 175.097 174.900 0.020 0.000 0.990 414 G CA 0.314 45.435 45.100 0.036 0.000 0.627 414 G HN 0.199 nan 8.290 nan 0.000 0.522 415 R N 0.700 121.211 120.500 0.020 0.000 2.393 415 R HA 0.713 5.053 4.340 -0.000 0.000 0.310 415 R C 0.359 176.614 176.300 -0.075 0.000 0.968 415 R CA 0.040 56.126 56.100 -0.023 0.000 0.867 415 R CB 1.478 31.763 30.300 -0.025 0.000 1.124 415 R HN 0.655 nan 8.270 nan 0.000 0.450 416 A N 4.410 127.173 122.820 -0.096 0.000 2.492 416 A HA 0.309 4.629 4.320 -0.000 0.000 0.254 416 A C 0.075 177.511 177.584 -0.248 0.000 1.091 416 A CA -0.057 51.888 52.037 -0.154 0.000 0.768 416 A CB 0.276 19.210 19.000 -0.110 0.000 1.028 416 A HN 0.465 nan 8.150 nan 0.000 0.498 417 R N 0.540 120.763 120.500 -0.461 0.000 2.892 417 R HA 0.876 5.216 4.340 -0.000 0.000 0.265 417 R C -0.548 175.377 176.300 -0.625 0.000 1.025 417 R CA -0.267 55.472 56.100 -0.601 0.000 0.982 417 R CB 2.077 31.864 30.300 -0.855 0.000 1.185 417 R HN 0.990 nan 8.270 nan 0.000 0.484 418 A N -0.303 122.303 122.820 -0.357 0.000 2.609 418 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 418 A C -0.426 177.160 177.584 0.003 0.000 1.096 418 A CA -0.369 51.584 52.037 -0.140 0.000 0.684 418 A CB 1.702 20.648 19.000 -0.091 0.000 1.282 418 A HN 0.650 nan 8.150 nan 0.000 0.412 419 G N -0.524 108.311 108.800 0.059 0.000 2.527 419 G HA2 0.443 4.403 3.960 -0.000 0.000 0.248 419 G HA3 0.443 4.403 3.960 -0.000 0.000 0.248 419 G C 1.010 175.869 174.900 -0.069 0.000 1.231 419 G CA 0.329 45.442 45.100 0.022 0.000 0.838 419 G HN 1.460 nan 8.290 nan 0.000 0.570 420 G N 0.750 109.452 108.800 -0.164 0.000 2.434 420 G HA2 0.047 4.007 3.960 -0.000 0.000 0.214 420 G HA3 0.047 4.007 3.960 -0.000 0.000 0.214 420 G C 1.937 176.498 174.900 -0.565 0.000 1.202 420 G CA 1.677 46.596 45.100 -0.302 0.000 0.788 420 G HN 0.929 nan 8.290 nan 0.000 0.539 421 A N 1.010 123.309 122.820 -0.868 0.000 1.897 421 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 421 A C 2.716 180.256 177.584 -0.073 0.000 1.181 421 A CA 2.367 54.104 52.037 -0.501 0.000 0.620 421 A CB -0.612 18.186 19.000 -0.337 0.000 0.821 421 A HN 0.682 nan 8.150 nan 0.000 0.443 422 S N 0.330 115.995 115.700 -0.058 0.000 2.428 422 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 422 S C 1.988 176.568 174.600 -0.032 0.000 1.014 422 S CA 1.486 59.670 58.200 -0.028 0.000 0.957 422 S CB -0.629 62.586 63.200 0.026 0.000 0.784 422 S HN 0.844 nan 8.310 nan 0.000 0.499 423 S N 0.606 116.298 115.700 -0.012 0.000 2.478 423 S HA 0.112 4.582 4.470 -0.000 0.000 0.222 423 S C 1.488 176.103 174.600 0.025 0.000 1.008 423 S CA 0.069 58.264 58.200 -0.008 0.000 0.928 423 S CB -0.841 62.352 63.200 -0.012 0.000 0.781 423 S HN 0.451 nan 8.310 nan 0.000 0.518 424 F N 2.656 122.564 119.950 -0.069 0.000 2.102 424 F HA 0.095 4.622 4.527 -0.000 0.000 0.298 424 F C 1.808 177.576 175.800 -0.052 0.000 1.105 424 F CA 1.350 59.330 58.000 -0.033 0.000 1.239 424 F CB -0.407 38.619 39.000 0.043 0.000 0.991 424 F HN 0.152 nan 8.300 nan 0.000 0.474 425 L N -0.240 120.940 121.223 -0.072 0.000 2.072 425 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 425 L C 2.783 179.532 176.870 -0.202 0.000 1.079 425 L CA 1.124 55.849 54.840 -0.192 0.000 0.752 425 L CB -1.195 40.771 42.059 -0.155 0.000 0.906 425 L HN 0.214 nan 8.230 nan 0.000 0.436 426 A N -0.442 122.292 122.820 -0.143 0.000 1.930 426 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 426 A C 1.682 179.189 177.584 -0.127 0.000 1.175 426 A CA 2.044 54.008 52.037 -0.121 0.000 0.627 426 A CB -0.214 18.737 19.000 -0.082 0.000 0.815 426 A HN 0.402 nan 8.150 nan 0.000 0.443 427 D N -2.241 118.075 120.400 -0.140 0.000 2.461 427 D HA 0.124 4.764 4.640 -0.000 0.000 0.266 427 D C 1.590 177.791 176.300 -0.164 0.000 1.085 427 D CA 0.342 54.267 54.000 -0.124 0.000 0.887 427 D CB 0.016 40.766 40.800 -0.082 0.000 1.309 427 D HN 0.340 nan 8.370 nan 0.000 0.498 428 R N 0.362 120.705 120.500 -0.263 0.000 2.437 428 R HA 0.283 4.623 4.340 -0.000 0.000 0.257 428 R C -0.419 175.646 176.300 -0.392 0.000 0.927 428 R CA 0.082 56.016 56.100 -0.277 0.000 1.078 428 R CB 2.010 32.197 30.300 -0.189 0.000 1.161 428 R HN -0.087 nan 8.270 nan 0.000 0.529 429 V N 2.462 122.113 119.914 -0.437 0.000 2.409 429 V HA 0.191 4.311 4.120 -0.000 0.000 0.290 429 V C 0.044 176.013 176.094 -0.209 0.000 1.017 429 V CA -0.918 61.177 62.300 -0.341 0.000 0.841 429 V CB 1.923 33.494 31.823 -0.420 0.000 1.003 429 V HN 0.069 nan 8.190 nan 0.000 0.426 430 E N 2.674 122.791 120.200 -0.140 0.000 2.369 430 E HA 0.399 4.749 4.350 -0.000 0.000 0.255 430 E C 0.397 176.944 176.600 -0.087 0.000 1.172 430 E CA -0.192 56.147 56.400 -0.102 0.000 0.932 430 E CB 1.156 30.813 29.700 -0.073 0.000 1.040 430 E HN 0.764 nan 8.360 nan 0.000 0.454 431 E N 0.509 120.665 120.200 -0.074 0.000 3.333 431 E HA -0.294 4.056 4.350 -0.000 0.000 0.342 431 E C -0.182 176.387 176.600 -0.051 0.000 1.501 431 E CA 1.963 58.330 56.400 -0.055 0.000 1.770 431 E CB -0.544 29.130 29.700 -0.043 0.000 1.817 431 E HN 0.614 nan 8.360 nan 0.000 0.485 432 E N 0.750 120.928 120.200 -0.037 0.000 2.542 432 E HA 0.316 4.666 4.350 -0.000 0.000 0.224 432 E C 0.239 176.823 176.600 -0.027 0.000 1.110 432 E CA 0.123 56.503 56.400 -0.034 0.000 1.350 432 E CB 0.712 30.398 29.700 -0.024 0.000 1.302 432 E HN 0.373 nan 8.360 nan 0.000 0.435 433 G N 1.226 110.006 108.800 -0.035 0.000 2.699 433 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.246 433 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.246 433 G C -0.008 174.889 174.900 -0.005 0.000 1.219 433 G CA -0.478 44.609 45.100 -0.022 0.000 0.866 433 G HN 0.182 nan 8.290 nan 0.000 0.572 434 E N -1.319 118.898 120.200 0.029 0.000 2.354 434 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 434 E C 0.056 176.717 176.600 0.102 0.000 1.036 434 E CA -0.296 56.141 56.400 0.062 0.000 0.876 434 E CB 1.585 31.338 29.700 0.088 0.000 1.009 434 E HN 0.407 nan 8.360 nan 0.000 0.416 435 V N -0.008 119.972 119.914 0.110 0.000 2.789 435 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 435 V C -0.646 175.554 176.094 0.178 0.000 1.073 435 V CA -1.197 61.211 62.300 0.180 0.000 0.921 435 V CB 1.853 33.755 31.823 0.132 0.000 1.009 435 V HN 0.563 nan 8.190 nan 0.000 0.426 436 R N 2.356 123.008 120.500 0.254 0.000 2.229 436 R HA 0.846 5.186 4.340 -0.000 0.000 0.328 436 R C -1.126 175.410 176.300 0.394 0.000 1.009 436 R CA -0.457 55.814 56.100 0.284 0.000 0.864 436 R CB 1.889 32.352 30.300 0.272 0.000 1.085 436 R HN 0.681 nan 8.270 nan 0.000 0.453 437 V N 5.002 125.113 119.914 0.328 0.000 2.925 437 V HA 0.654 4.774 4.120 -0.000 0.000 0.311 437 V C -1.351 174.944 176.094 0.336 0.000 1.104 437 V CA -0.634 61.801 62.300 0.225 0.000 0.954 437 V CB 1.943 33.808 31.823 0.070 0.000 1.022 437 V HN 0.695 nan 8.190 nan 0.000 0.427 438 F N 4.059 124.059 119.950 0.083 0.000 2.686 438 F HA 0.765 5.292 4.527 -0.000 0.000 0.311 438 F C -1.441 174.348 175.800 -0.019 0.000 1.128 438 F CA -1.319 56.721 58.000 0.067 0.000 0.946 438 F CB 1.120 40.190 39.000 0.117 0.000 1.336 438 F HN 0.166 nan 8.300 nan 0.000 0.457 439 I N 1.569 122.167 120.570 0.047 0.000 2.385 439 I HA 0.355 4.525 4.170 -0.000 0.000 0.294 439 I C -0.524 175.489 176.117 -0.173 0.000 0.988 439 I CA -0.477 60.717 61.300 -0.176 0.000 1.265 439 I CB 1.374 39.249 38.000 -0.209 0.000 1.388 439 I HN 0.731 nan 8.210 nan 0.000 0.480 440 E N 5.300 125.367 120.200 -0.221 0.000 2.063 440 E HA 0.215 4.565 4.350 -0.000 0.000 0.265 440 E C -0.537 176.000 176.600 -0.105 0.000 0.919 440 E CA -0.422 55.910 56.400 -0.113 0.000 0.756 440 E CB 0.264 29.912 29.700 -0.086 0.000 1.120 440 E HN 0.286 nan 8.360 nan 0.000 0.414 441 H N 3.139 122.262 119.070 0.088 0.000 2.928 441 H HA 0.088 4.644 4.556 -0.000 0.000 0.338 441 H C -0.212 175.168 175.328 0.086 0.000 1.047 441 H CA 0.334 56.438 56.048 0.094 0.000 1.435 441 H CB 0.738 30.559 29.762 0.098 0.000 1.428 441 H HN 0.368 nan 8.280 nan 0.000 0.590 442 N N 2.801 121.645 118.700 0.240 0.000 2.682 442 N HA 0.030 4.770 4.740 -0.000 0.000 0.252 442 N C -0.240 175.401 175.510 0.218 0.000 1.081 442 N CA -0.428 52.738 53.050 0.194 0.000 0.844 442 N CB 0.458 39.039 38.487 0.157 0.000 1.167 442 N HN 0.400 nan 8.380 nan 0.000 0.523 443 D N 0.817 121.322 120.400 0.174 0.000 2.363 443 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 443 D C 0.194 176.590 176.300 0.159 0.000 1.020 443 D CA 0.380 54.470 54.000 0.149 0.000 0.892 443 D CB 0.384 41.241 40.800 0.095 0.000 0.900 443 D HN 0.453 nan 8.370 nan 0.000 0.531 444 N N -0.030 118.781 118.700 0.185 0.000 2.268 444 N HA 0.007 4.747 4.740 -0.000 0.000 0.204 444 N C -0.638 175.057 175.510 0.309 0.000 1.124 444 N CA -0.037 53.125 53.050 0.187 0.000 0.838 444 N CB 0.499 39.071 38.487 0.140 0.000 0.994 444 N HN 0.084 nan 8.380 nan 0.000 0.489 445 F N 1.614 121.685 119.950 0.201 0.000 2.771 445 F HA 0.405 4.932 4.527 -0.000 0.000 0.365 445 F C -0.741 175.283 175.800 0.373 0.000 1.169 445 F CA -0.663 57.528 58.000 0.319 0.000 1.093 445 F CB 0.630 39.777 39.000 0.246 0.000 1.363 445 F HN -0.330 nan 8.300 nan 0.000 0.496 446 R N 4.970 125.623 120.500 0.255 0.000 2.604 446 R HA 0.416 4.756 4.340 -0.000 0.000 0.270 446 R C -1.113 175.130 176.300 -0.095 0.000 1.052 446 R CA -0.988 55.179 56.100 0.111 0.000 0.902 446 R CB 2.256 32.626 30.300 0.117 0.000 1.233 446 R HN 0.616 nan 8.270 nan 0.000 0.455 447 L N 3.033 123.934 121.223 -0.537 0.000 2.492 447 L HA 0.113 4.453 4.340 -0.000 0.000 0.280 447 L C -1.596 175.188 176.870 -0.144 0.000 1.240 447 L CA -1.093 53.412 54.840 -0.559 0.000 0.831 447 L CB 0.044 41.723 42.059 -0.634 0.000 1.100 447 L HN 0.258 nan 8.230 nan 0.000 0.505 448 P HA 0.011 nan 4.420 nan 0.000 0.268 448 P C -0.080 177.154 177.300 -0.110 0.000 1.205 448 P CA -0.095 62.907 63.100 -0.162 0.000 0.771 448 P CB 0.838 32.282 31.700 -0.427 0.000 0.858 449 A N 2.787 125.576 122.820 -0.052 0.000 1.978 449 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 449 A C 1.194 178.739 177.584 -0.064 0.000 1.170 449 A CA 1.325 53.335 52.037 -0.045 0.000 0.636 449 A CB -0.896 18.094 19.000 -0.017 0.000 0.810 449 A HN 0.626 nan 8.150 nan 0.000 0.448 450 N N -0.021 118.628 118.700 -0.084 0.000 2.420 450 N HA 0.239 4.979 4.740 -0.000 0.000 0.249 450 N C -2.053 173.397 175.510 -0.102 0.000 1.033 450 N CA -2.497 50.503 53.050 -0.083 0.000 0.944 450 N CB 1.350 39.791 38.487 -0.077 0.000 1.113 450 N HN -0.038 nan 8.380 nan 0.000 0.502 451 P HA -0.080 nan 4.420 nan 0.000 0.222 451 P C 0.435 177.687 177.300 -0.080 0.000 1.147 451 P CA 1.029 64.084 63.100 -0.076 0.000 0.790 451 P CB 0.568 32.234 31.700 -0.056 0.000 0.780 452 E N -0.700 119.450 120.200 -0.084 0.000 2.299 452 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 452 E C 0.874 177.404 176.600 -0.118 0.000 0.998 452 E CA 0.357 56.702 56.400 -0.091 0.000 0.851 452 E CB -0.469 29.183 29.700 -0.080 0.000 0.795 452 E HN 0.200 nan 8.360 nan 0.000 0.492 453 T N 0.859 115.332 114.554 -0.135 0.000 2.907 453 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 453 T C -2.593 172.022 174.700 -0.141 0.000 1.017 453 T CA -2.240 59.765 62.100 -0.159 0.000 1.118 453 T CB 1.069 69.808 68.868 -0.216 0.000 0.948 453 T HN -0.241 nan 8.240 nan 0.000 0.531 454 P HA 0.364 nan 4.420 nan 0.000 0.272 454 P C -1.108 176.278 177.300 0.143 0.000 1.223 454 P CA -0.487 62.565 63.100 -0.081 0.000 0.784 454 P CB 0.647 32.162 31.700 -0.309 0.000 0.923 455 V N 4.065 124.174 119.914 0.325 0.000 2.483 455 V HA 0.381 4.501 4.120 -0.000 0.000 0.297 455 V C 0.039 176.434 176.094 0.502 0.000 1.027 455 V CA -0.397 62.142 62.300 0.399 0.000 0.855 455 V CB 1.422 33.422 31.823 0.296 0.000 0.995 455 V HN 0.366 nan 8.190 nan 0.000 0.424 456 I N 5.887 126.710 120.570 0.422 0.000 2.378 456 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 456 I C -0.305 175.895 176.117 0.139 0.000 0.992 456 I CA -0.255 61.192 61.300 0.245 0.000 1.154 456 I CB 1.670 39.721 38.000 0.085 0.000 1.315 456 I HN 0.444 nan 8.210 nan 0.000 0.448 457 M N 7.344 126.903 119.600 -0.068 0.000 2.253 457 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 457 M C -0.929 175.152 176.300 -0.365 0.000 1.019 457 M CA -0.294 54.670 55.300 -0.560 0.000 0.932 457 M CB 2.310 34.102 32.600 -1.348 0.000 1.606 457 M HN 0.378 nan 8.290 nan 0.000 0.430 458 I N 2.463 122.926 120.570 -0.179 0.000 2.405 458 I HA 0.532 4.702 4.170 -0.000 0.000 0.280 458 I C 0.219 176.533 176.117 0.327 0.000 1.027 458 I CA -0.305 61.035 61.300 0.067 0.000 1.161 458 I CB 1.401 39.394 38.000 -0.012 0.000 1.300 458 I HN 0.907 nan 8.210 nan 0.000 0.463 459 G N 6.957 115.992 108.800 0.391 0.000 3.703 459 G HA2 0.450 4.410 3.960 -0.000 0.000 0.311 459 G HA3 0.450 4.410 3.960 -0.000 0.000 0.311 459 G C -3.070 172.070 174.900 0.400 0.000 1.430 459 G CA -1.038 44.381 45.100 0.531 0.000 0.785 459 G HN 0.191 nan 8.290 nan 0.000 0.491 460 P HA 0.377 nan 4.420 nan 0.000 0.272 460 P C 1.245 178.577 177.300 0.053 0.000 1.230 460 P CA 1.149 64.196 63.100 -0.089 0.000 0.788 460 P CB 1.311 32.917 31.700 -0.156 0.000 0.949 461 G N 1.769 110.562 108.800 -0.011 0.000 2.596 461 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.295 461 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.295 461 G C 1.097 176.239 174.900 0.403 0.000 1.240 461 G CA 1.087 46.313 45.100 0.210 0.000 0.985 461 G HN 0.682 nan 8.290 nan 0.000 0.555 462 T N -0.924 113.813 114.554 0.304 0.000 3.098 462 T HA 0.261 4.611 4.350 -0.000 0.000 0.266 462 T C 2.285 177.172 174.700 0.312 0.000 1.145 462 T CA 1.497 63.788 62.100 0.317 0.000 1.092 462 T CB -0.315 68.727 68.868 0.290 0.000 0.908 462 T HN 1.745 nan 8.240 nan 0.000 0.526 463 G N 1.103 110.064 108.800 0.269 0.000 2.598 463 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 463 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 463 G C 1.208 176.219 174.900 0.185 0.000 1.131 463 G CA 0.239 45.447 45.100 0.181 0.000 0.785 463 G HN 0.528 nan 8.290 nan 0.000 0.539 464 I N 1.456 122.255 120.570 0.381 0.000 2.567 464 I HA -0.005 4.165 4.170 -0.000 0.000 0.257 464 I C 2.803 179.092 176.117 0.288 0.000 1.184 464 I CA 0.724 62.311 61.300 0.477 0.000 1.451 464 I CB -0.172 38.182 38.000 0.590 0.000 1.089 464 I HN 0.175 nan 8.210 nan 0.000 0.441 465 A N 1.908 124.825 122.820 0.161 0.000 1.865 465 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 465 A C 0.087 177.628 177.584 -0.072 0.000 1.191 465 A CA 2.191 54.283 52.037 0.092 0.000 0.623 465 A CB -2.285 16.761 19.000 0.077 0.000 0.826 465 A HN 0.427 nan 8.150 nan 0.000 0.444 466 P HA -0.094 nan 4.420 nan 0.000 0.221 466 P C 0.926 177.956 177.300 -0.450 0.000 1.150 466 P CA 0.804 63.640 63.100 -0.440 0.000 0.800 466 P CB -0.229 31.044 31.700 -0.712 0.000 0.787 467 F N 0.598 120.476 119.950 -0.121 0.000 2.325 467 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 467 F C 2.788 178.768 175.800 0.301 0.000 1.090 467 F CA 0.326 58.327 58.000 0.003 0.000 1.392 467 F CB -1.288 37.768 39.000 0.093 0.000 1.053 467 F HN -0.118 nan 8.300 nan 0.000 0.521 468 R N 0.685 121.438 120.500 0.422 0.000 2.075 468 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 468 R C 2.356 178.732 176.300 0.127 0.000 1.126 468 R CA 1.258 57.465 56.100 0.179 0.000 0.963 468 R CB -0.422 29.766 30.300 -0.187 0.000 0.858 468 R HN 0.184 nan 8.270 nan 0.000 0.435 469 A N 0.734 123.628 122.820 0.122 0.000 1.908 469 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 469 A C 1.923 179.699 177.584 0.320 0.000 1.181 469 A CA 1.230 53.375 52.037 0.179 0.000 0.627 469 A CB -0.687 18.422 19.000 0.182 0.000 0.818 469 A HN 0.357 nan 8.150 nan 0.000 0.445 470 F N -0.555 119.479 119.950 0.141 0.000 2.102 470 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 470 F C 2.543 178.368 175.800 0.041 0.000 1.105 470 F CA 0.977 59.036 58.000 0.099 0.000 1.239 470 F CB -0.771 38.314 39.000 0.142 0.000 0.991 470 F HN 0.131 nan 8.300 nan 0.000 0.474 471 M N -0.462 119.273 119.600 0.225 0.000 2.175 471 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 471 M C 2.077 178.322 176.300 -0.093 0.000 1.063 471 M CA 1.222 56.473 55.300 -0.083 0.000 1.119 471 M CB -1.421 30.965 32.600 -0.357 0.000 1.377 471 M HN 0.259 nan 8.290 nan 0.000 0.415 472 Q N -0.291 119.547 119.800 0.064 0.000 2.124 472 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 472 Q C 2.123 178.165 176.000 0.070 0.000 0.977 472 Q CA 1.645 57.514 55.803 0.111 0.000 0.850 472 Q CB -0.105 28.689 28.738 0.094 0.000 0.901 472 Q HN 0.477 nan 8.270 nan 0.000 0.429 473 Q N 0.680 120.521 119.800 0.068 0.000 2.020 473 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 473 Q C 1.848 177.852 176.000 0.007 0.000 0.974 473 Q CA 1.397 57.221 55.803 0.034 0.000 0.829 473 Q CB 0.092 28.849 28.738 0.032 0.000 0.894 473 Q HN 0.146 nan 8.270 nan 0.000 0.433 474 R N -0.398 120.100 120.500 -0.004 0.000 2.120 474 R HA -0.051 4.288 4.340 -0.000 0.000 0.234 474 R C 2.181 178.479 176.300 -0.003 0.000 1.123 474 R CA 0.947 57.035 56.100 -0.021 0.000 0.975 474 R CB -0.359 29.923 30.300 -0.030 0.000 0.866 474 R HN 0.354 nan 8.270 nan 0.000 0.446 475 A N 1.275 124.102 122.820 0.011 0.000 1.855 475 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 475 A C 2.382 179.997 177.584 0.052 0.000 1.191 475 A CA 1.633 53.706 52.037 0.060 0.000 0.613 475 A CB -0.693 18.402 19.000 0.158 0.000 0.829 475 A HN 0.371 nan 8.150 nan 0.000 0.442 476 A N -0.290 122.557 122.820 0.044 0.000 1.940 476 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 476 A C 1.657 179.249 177.584 0.013 0.000 1.176 476 A CA 2.039 54.092 52.037 0.028 0.000 0.631 476 A CB -0.557 18.455 19.000 0.019 0.000 0.814 476 A HN 0.443 nan 8.150 nan 0.000 0.446 477 D N -0.327 120.076 120.400 0.004 0.000 2.347 477 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 477 D C -0.061 176.236 176.300 -0.005 0.000 0.985 477 D CA 0.419 54.415 54.000 -0.007 0.000 0.879 477 D CB -0.260 40.528 40.800 -0.019 0.000 0.919 477 D HN 0.601 nan 8.370 nan 0.000 0.526 478 E N -0.251 119.951 120.200 0.005 0.000 2.228 478 E HA -0.219 4.131 4.350 -0.000 0.000 0.213 478 E C -0.345 176.252 176.600 -0.006 0.000 1.282 478 E CA 0.190 56.594 56.400 0.006 0.000 0.707 478 E CB -1.426 28.279 29.700 0.007 0.000 1.150 478 E HN 0.255 nan 8.360 nan 0.000 0.362 479 A N 1.316 124.129 122.820 -0.012 0.000 2.409 479 A HA 0.361 4.681 4.320 -0.000 0.000 0.267 479 A C -1.035 176.537 177.584 -0.021 0.000 1.127 479 A CA -1.098 50.924 52.037 -0.025 0.000 0.795 479 A CB 0.331 19.309 19.000 -0.037 0.000 1.061 479 A HN 0.049 nan 8.150 nan 0.000 0.502 480 P HA 0.065 nan 4.420 nan 0.000 0.231 480 P C 0.931 178.205 177.300 -0.044 0.000 1.168 480 P CA 0.676 63.758 63.100 -0.030 0.000 0.779 480 P CB -0.016 31.663 31.700 -0.036 0.000 0.844 481 G N 1.190 109.957 108.800 -0.055 0.000 2.321 481 G HA2 0.041 4.001 3.960 -0.000 0.000 0.237 481 G HA3 0.041 4.001 3.960 -0.000 0.000 0.237 481 G C -0.273 174.597 174.900 -0.049 0.000 1.282 481 G CA -0.177 44.877 45.100 -0.076 0.000 0.886 481 G HN 0.048 nan 8.290 nan 0.000 0.528 482 K N 1.530 121.868 120.400 -0.104 0.000 2.355 482 K HA 0.183 4.503 4.320 -0.000 0.000 0.270 482 K C 0.265 176.978 176.600 0.189 0.000 1.003 482 K CA 0.174 56.442 56.287 -0.032 0.000 0.957 482 K CB 0.490 32.798 32.500 -0.320 0.000 0.939 482 K HN 0.494 nan 8.250 nan 0.000 0.482 483 N N 1.209 120.117 118.700 0.347 0.000 2.249 483 N HA 0.270 5.010 4.740 -0.000 0.000 0.296 483 N C -1.497 174.268 175.510 0.425 0.000 1.051 483 N CA -0.573 52.710 53.050 0.388 0.000 0.815 483 N CB 1.608 40.215 38.487 0.200 0.000 1.487 483 N HN 0.417 nan 8.380 nan 0.000 0.475 484 W N 3.211 124.592 121.300 0.135 0.000 2.619 484 W HA 0.481 5.140 4.660 -0.000 0.000 0.327 484 W C -1.593 174.836 176.519 -0.151 0.000 1.027 484 W CA -0.912 56.342 57.345 -0.153 0.000 1.233 484 W CB 0.816 29.968 29.460 -0.512 0.000 1.370 484 W HN 0.364 nan 8.180 nan 0.000 0.453 485 L N 6.212 127.543 121.223 0.179 0.000 2.329 485 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 485 L C -1.584 175.189 176.870 -0.162 0.000 1.014 485 L CA -0.271 54.533 54.840 -0.059 0.000 0.814 485 L CB 1.049 42.949 42.059 -0.266 0.000 1.257 485 L HN 0.187 nan 8.230 nan 0.000 0.424 486 F N 5.831 125.707 119.950 -0.123 0.000 2.375 486 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 486 F C -0.537 175.240 175.800 -0.037 0.000 1.117 486 F CA -0.241 57.688 58.000 -0.120 0.000 1.037 486 F CB 1.258 40.131 39.000 -0.211 0.000 1.192 486 F HN 0.336 nan 8.300 nan 0.000 0.452 487 F N 1.962 121.820 119.950 -0.153 0.000 2.561 487 F HA 0.891 5.418 4.527 -0.000 0.000 0.321 487 F C -0.298 175.281 175.800 -0.368 0.000 1.065 487 F CA -0.886 56.999 58.000 -0.191 0.000 0.934 487 F CB 2.078 40.958 39.000 -0.200 0.000 1.215 487 F HN 0.444 nan 8.300 nan 0.000 0.471 488 G N 3.232 111.341 108.800 -1.151 0.000 2.706 488 G HA2 0.554 4.514 3.960 -0.000 0.000 0.297 488 G HA3 0.554 4.514 3.960 -0.000 0.000 0.297 488 G C -2.184 172.101 174.900 -1.024 0.000 1.403 488 G CA -0.659 43.836 45.100 -1.008 0.000 0.954 488 G HN 0.683 nan 8.290 nan 0.000 0.500 489 N N 0.074 118.436 118.700 -0.563 0.000 3.227 489 N HA 0.438 5.178 4.740 -0.000 0.000 0.241 489 N C -2.247 173.354 175.510 0.152 0.000 1.480 489 N CA -1.176 51.821 53.050 -0.088 0.000 0.886 489 N CB 2.439 41.022 38.487 0.160 0.000 1.406 489 N HN 0.111 nan 8.380 nan 0.000 0.514 490 P HA -0.017 nan 4.420 nan 0.000 0.215 490 P C -0.512 176.719 177.300 -0.115 0.000 1.157 490 P CA 1.640 64.707 63.100 -0.055 0.000 0.863 490 P CB 0.165 31.805 31.700 -0.099 0.000 0.787 491 H N -2.930 116.273 119.070 0.221 0.000 2.667 491 H HA 0.133 4.688 4.556 -0.000 0.000 0.353 491 H C 0.332 175.424 175.328 -0.393 0.000 1.072 491 H CA -0.924 55.133 56.048 0.015 0.000 1.214 491 H CB 1.225 30.981 29.762 -0.010 0.000 1.600 491 H HN -0.091 nan 8.280 nan 0.000 0.527 492 F N 2.755 122.088 119.950 -1.028 0.000 2.120 492 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 492 F C 2.192 177.646 175.800 -0.576 0.000 1.095 492 F CA 1.992 58.984 58.000 -1.681 0.000 1.249 492 F CB 0.143 38.356 39.000 -1.311 0.000 0.995 492 F HN 0.466 nan 8.300 nan 0.000 0.480 493 T N -1.094 113.378 114.554 -0.135 0.000 3.043 493 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 493 T C 1.610 176.261 174.700 -0.081 0.000 1.094 493 T CA 1.151 63.221 62.100 -0.050 0.000 1.127 493 T CB -0.091 68.790 68.868 0.021 0.000 0.905 493 T HN 0.189 nan 8.240 nan 0.000 0.490 494 E N 0.802 120.976 120.200 -0.044 0.000 2.290 494 E HA 0.129 4.479 4.350 -0.000 0.000 0.197 494 E C 0.522 177.158 176.600 0.059 0.000 0.948 494 E CA 0.585 56.991 56.400 0.009 0.000 0.895 494 E CB 0.323 30.056 29.700 0.054 0.000 0.865 494 E HN 0.452 nan 8.360 nan 0.000 0.486 495 D N -0.117 120.348 120.400 0.108 0.000 2.720 495 D HA 0.031 4.671 4.640 -0.000 0.000 0.285 495 D C -0.531 176.081 176.300 0.520 0.000 1.359 495 D CA -0.313 53.851 54.000 0.272 0.000 0.818 495 D CB 0.227 41.218 40.800 0.318 0.000 1.108 495 D HN -0.058 nan 8.370 nan 0.000 0.474 496 F N 2.881 122.909 119.950 0.130 0.000 2.451 496 F HA 0.307 4.833 4.527 -0.000 0.000 0.356 496 F C 0.131 175.987 175.800 0.093 0.000 1.178 496 F CA -1.294 56.871 58.000 0.276 0.000 1.210 496 F CB -0.313 38.609 39.000 -0.129 0.000 1.504 496 F HN -0.127 nan 8.300 nan 0.000 0.598 497 L N 6.854 128.292 121.223 0.359 0.000 2.559 497 L HA -0.076 4.264 4.340 -0.000 0.000 0.274 497 L C 0.161 177.039 176.870 0.014 0.000 1.205 497 L CA 0.012 54.868 54.840 0.026 0.000 0.907 497 L CB -0.389 41.745 42.059 0.125 0.000 1.153 497 L HN 0.592 nan 8.230 nan 0.000 0.490 498 Y N 0.719 120.940 120.300 -0.132 0.000 4.177 498 Y HA -0.351 4.199 4.550 -0.000 0.000 0.227 498 Y C 1.766 177.336 175.900 -0.550 0.000 1.154 498 Y CA 1.019 58.893 58.100 -0.377 0.000 1.887 498 Y CB -2.091 36.074 38.460 -0.491 0.000 1.594 498 Y HN 0.718 nan 8.280 nan 0.000 0.668 499 Q N 0.450 119.963 119.800 -0.477 0.000 2.082 499 Q HA -0.253 4.086 4.340 -0.000 0.000 0.211 499 Q C 1.842 177.583 176.000 -0.431 0.000 1.002 499 Q CA 3.221 58.496 55.803 -0.880 0.000 0.868 499 Q CB -0.294 27.877 28.738 -0.945 0.000 0.931 499 Q HN 0.504 nan 8.270 nan 0.000 0.414 500 V N 1.128 120.852 119.914 -0.317 0.000 2.407 500 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 500 V C 2.113 178.055 176.094 -0.253 0.000 1.055 500 V CA 2.245 64.414 62.300 -0.218 0.000 1.049 500 V CB -0.706 31.004 31.823 -0.188 0.000 0.662 500 V HN 0.424 nan 8.190 nan 0.000 0.455 501 E N -0.860 119.110 120.200 -0.383 0.000 2.072 501 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 501 E C 2.116 178.442 176.600 -0.457 0.000 0.985 501 E CA 1.564 57.629 56.400 -0.559 0.000 0.801 501 E CB -0.230 29.040 29.700 -0.717 0.000 0.750 501 E HN 0.750 nan 8.360 nan 0.000 0.452 502 W N 1.728 122.993 121.300 -0.059 0.000 2.358 502 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 502 W C 2.516 179.089 176.519 0.090 0.000 1.208 502 W CA 0.440 57.854 57.345 0.114 0.000 1.274 502 W CB -0.172 29.352 29.460 0.106 0.000 1.138 502 W HN 0.085 nan 8.180 nan 0.000 0.515 503 Q N 0.233 120.157 119.800 0.207 0.000 2.096 503 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 503 Q C 2.202 178.255 176.000 0.087 0.000 0.982 503 Q CA 1.458 57.350 55.803 0.149 0.000 0.850 503 Q CB -0.394 28.392 28.738 0.080 0.000 0.901 503 Q HN 0.345 nan 8.270 nan 0.000 0.422 504 R N -0.610 119.876 120.500 -0.023 0.000 2.092 504 R HA -0.131 4.209 4.340 -0.000 0.000 0.231 504 R C 1.969 178.270 176.300 0.001 0.000 1.119 504 R CA 1.183 57.236 56.100 -0.077 0.000 0.970 504 R CB -0.067 30.099 30.300 -0.222 0.000 0.864 504 R HN 0.282 nan 8.270 nan 0.000 0.440 505 Y N -0.009 120.346 120.300 0.092 0.000 2.181 505 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 505 Y C 2.312 178.289 175.900 0.128 0.000 1.146 505 Y CA 0.708 58.885 58.100 0.128 0.000 1.164 505 Y CB -0.697 37.898 38.460 0.224 0.000 0.982 505 Y HN -0.177 nan 8.280 nan 0.000 0.515 506 V N 0.265 120.361 119.914 0.302 0.000 2.233 506 V HA -0.350 3.769 4.120 -0.000 0.000 0.247 506 V C 2.436 178.612 176.094 0.137 0.000 1.050 506 V CA 2.273 64.691 62.300 0.196 0.000 1.010 506 V CB -0.682 31.248 31.823 0.178 0.000 0.637 506 V HN 0.309 nan 8.190 nan 0.000 0.444 507 K N -0.007 120.460 120.400 0.113 0.000 2.107 507 K HA -0.282 4.038 4.320 -0.000 0.000 0.211 507 K C 1.781 178.424 176.600 0.072 0.000 1.049 507 K CA 2.362 58.694 56.287 0.074 0.000 0.927 507 K CB -0.144 32.385 32.500 0.049 0.000 0.714 507 K HN 0.561 nan 8.250 nan 0.000 0.452 508 E N -1.586 118.671 120.200 0.095 0.000 2.465 508 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 508 E C 0.529 177.185 176.600 0.094 0.000 1.053 508 E CA 0.356 56.807 56.400 0.086 0.000 0.869 508 E CB 0.701 30.455 29.700 0.089 0.000 0.977 508 E HN 0.594 nan 8.360 nan 0.000 0.483 509 G N 1.010 109.873 108.800 0.105 0.000 2.148 509 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 509 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 509 G C 0.992 175.951 174.900 0.100 0.000 0.981 509 G CA 0.519 45.672 45.100 0.088 0.000 0.670 509 G HN 0.382 nan 8.290 nan 0.000 0.528 510 V N -0.873 119.128 119.914 0.145 0.000 2.535 510 V HA 0.454 4.574 4.120 -0.000 0.000 0.246 510 V C 1.311 177.462 176.094 0.095 0.000 1.045 510 V CA 1.594 63.957 62.300 0.105 0.000 1.058 510 V CB 0.050 31.936 31.823 0.106 0.000 0.689 510 V HN 0.719 nan 8.190 nan 0.000 0.461 511 L N 1.748 123.063 121.223 0.154 0.000 2.295 511 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 511 L C 1.200 178.140 176.870 0.117 0.000 1.079 511 L CA 0.924 55.859 54.840 0.157 0.000 0.830 511 L CB 0.323 42.536 42.059 0.258 0.000 1.200 511 L HN 0.336 nan 8.230 nan 0.000 0.438 512 T N 4.175 118.790 114.554 0.102 0.000 2.732 512 T HA 0.083 4.433 4.350 -0.000 0.000 0.261 512 T C 0.680 175.331 174.700 -0.080 0.000 1.040 512 T CA 1.042 63.180 62.100 0.062 0.000 1.145 512 T CB -0.056 68.924 68.868 0.187 0.000 0.866 512 T HN 0.505 nan 8.240 nan 0.000 0.427 513 R N -0.199 120.165 120.500 -0.226 0.000 2.795 513 R HA 0.790 5.130 4.340 -0.000 0.000 0.275 513 R C -1.344 174.764 176.300 -0.321 0.000 0.981 513 R CA -0.735 55.052 56.100 -0.522 0.000 0.917 513 R CB 2.499 31.934 30.300 -1.440 0.000 1.202 513 R HN 0.195 nan 8.270 nan 0.000 0.469 514 I N 0.444 120.867 120.570 -0.245 0.000 2.722 514 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 514 I C -1.627 174.382 176.117 -0.180 0.000 1.161 514 I CA -0.566 60.657 61.300 -0.128 0.000 1.032 514 I CB 2.568 40.556 38.000 -0.019 0.000 1.244 514 I HN 0.587 nan 8.210 nan 0.000 0.421 515 D N 7.655 127.871 120.400 -0.307 0.000 2.787 515 D HA 0.525 5.165 4.640 -0.000 0.000 0.246 515 D C -1.294 174.852 176.300 -0.256 0.000 1.150 515 D CA -0.197 53.605 54.000 -0.330 0.000 0.864 515 D CB 2.822 43.239 40.800 -0.639 0.000 1.481 515 D HN 0.350 nan 8.370 nan 0.000 0.509 516 L N 1.156 122.245 121.223 -0.223 0.000 2.365 516 L HA 0.711 5.051 4.340 -0.000 0.000 0.273 516 L C -0.267 176.242 176.870 -0.603 0.000 1.000 516 L CA -0.897 53.673 54.840 -0.450 0.000 0.819 516 L CB 2.065 43.928 42.059 -0.325 0.000 1.284 516 L HN 0.343 nan 8.230 nan 0.000 0.418 517 A N 2.653 124.967 122.820 -0.844 0.000 2.310 517 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 517 A C -1.754 175.345 177.584 -0.807 0.000 1.231 517 A CA -0.308 51.349 52.037 -0.632 0.000 0.799 517 A CB 0.264 19.049 19.000 -0.358 0.000 1.162 517 A HN 0.713 nan 8.150 nan 0.000 0.486 518 W N 2.770 123.991 121.300 -0.133 0.000 2.278 518 W HA 0.419 5.079 4.660 -0.000 0.000 0.317 518 W C 1.212 177.593 176.519 -0.230 0.000 1.030 518 W CA -0.442 56.818 57.345 -0.142 0.000 1.334 518 W CB 1.705 31.150 29.460 -0.026 0.000 1.215 518 W HN 0.693 nan 8.180 nan 0.000 0.405 519 S N 1.953 117.568 115.700 -0.141 0.000 2.359 519 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 519 S C 1.603 176.077 174.600 -0.210 0.000 1.039 519 S CA 1.411 59.417 58.200 -0.324 0.000 1.042 519 S CB -0.050 63.003 63.200 -0.245 0.000 0.915 519 S HN 0.448 nan 8.310 nan 0.000 0.439 520 R N 0.296 120.671 120.500 -0.209 0.000 2.507 520 R HA 0.187 4.527 4.340 -0.000 0.000 0.298 520 R C -0.242 176.002 176.300 -0.093 0.000 0.999 520 R CA -0.001 55.970 56.100 -0.214 0.000 1.082 520 R CB 0.267 30.327 30.300 -0.401 0.000 1.246 520 R HN 0.160 nan 8.270 nan 0.000 0.553 521 D N 0.752 121.154 120.400 0.003 0.000 2.325 521 D HA -0.028 4.612 4.640 -0.000 0.000 0.225 521 D C 1.257 177.602 176.300 0.076 0.000 1.096 521 D CA 0.543 54.613 54.000 0.116 0.000 0.844 521 D CB 0.708 41.606 40.800 0.165 0.000 0.925 521 D HN 0.287 nan 8.370 nan 0.000 0.513 522 Q N -1.457 118.367 119.800 0.040 0.000 1.671 522 Q HA 0.042 4.382 4.340 -0.000 0.000 0.177 522 Q C 0.330 176.339 176.000 0.015 0.000 0.680 522 Q CA -0.001 55.818 55.803 0.027 0.000 0.748 522 Q CB 0.646 29.395 28.738 0.018 0.000 1.198 522 Q HN -0.162 nan 8.270 nan 0.000 0.387 523 K N 1.363 121.766 120.400 0.004 0.000 3.509 523 K HA -0.128 4.192 4.320 -0.000 0.000 0.302 523 K C -0.361 176.235 176.600 -0.005 0.000 1.355 523 K CA 1.656 57.945 56.287 0.003 0.000 0.953 523 K CB -1.718 30.793 32.500 0.019 0.000 1.321 523 K HN 0.804 nan 8.250 nan 0.000 0.461 524 E N 1.363 121.553 120.200 -0.018 0.000 2.073 524 E HA 0.271 4.620 4.350 -0.000 0.000 0.269 524 E C -0.814 175.741 176.600 -0.076 0.000 0.917 524 E CA -0.857 55.527 56.400 -0.026 0.000 0.757 524 E CB 0.585 30.275 29.700 -0.016 0.000 1.111 524 E HN 0.156 nan 8.360 nan 0.000 0.410 525 K N 2.031 122.377 120.400 -0.090 0.000 2.412 525 K HA 0.253 4.573 4.320 -0.000 0.000 0.284 525 K C -0.266 176.111 176.600 -0.372 0.000 1.046 525 K CA -0.504 55.627 56.287 -0.260 0.000 0.999 525 K CB 0.964 33.390 32.500 -0.122 0.000 0.941 525 K HN 0.240 nan 8.250 nan 0.000 0.474 526 V N 3.953 123.546 119.914 -0.534 0.000 2.547 526 V HA 0.390 4.509 4.120 -0.000 0.000 0.299 526 V C -0.748 174.919 176.094 -0.711 0.000 1.040 526 V CA -0.822 61.229 62.300 -0.415 0.000 0.913 526 V CB 0.317 32.008 31.823 -0.220 0.000 0.992 526 V HN 0.613 nan 8.190 nan 0.000 0.449 527 Y N 1.004 121.249 120.300 -0.092 0.000 2.665 527 Y HA 0.451 5.000 4.550 -0.000 0.000 0.336 527 Y C 1.105 176.929 175.900 -0.127 0.000 1.085 527 Y CA -0.582 57.443 58.100 -0.125 0.000 1.096 527 Y CB 1.585 39.983 38.460 -0.104 0.000 1.301 527 Y HN 0.366 nan 8.280 nan 0.000 0.493 528 V N -1.069 118.864 119.914 0.031 0.000 2.392 528 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 528 V C 1.847 177.907 176.094 -0.057 0.000 1.059 528 V CA 2.211 64.501 62.300 -0.016 0.000 1.051 528 V CB -0.795 31.006 31.823 -0.038 0.000 0.658 528 V HN 0.952 nan 8.190 nan 0.000 0.455 529 Q N 0.495 120.264 119.800 -0.052 0.000 2.170 529 Q HA -0.255 4.085 4.340 -0.000 0.000 0.203 529 Q C 1.714 177.678 176.000 -0.059 0.000 0.976 529 Q CA 2.185 57.932 55.803 -0.093 0.000 0.858 529 Q CB -0.848 27.848 28.738 -0.070 0.000 0.907 529 Q HN 0.689 nan 8.270 nan 0.000 0.433 530 D N 1.293 121.692 120.400 -0.001 0.000 2.117 530 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 530 D C 1.843 178.149 176.300 0.009 0.000 0.982 530 D CA 0.888 54.893 54.000 0.008 0.000 0.828 530 D CB 0.054 40.866 40.800 0.020 0.000 0.967 530 D HN 0.229 nan 8.370 nan 0.000 0.464 531 K N 0.775 121.192 120.400 0.028 0.000 2.097 531 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 531 K C 2.431 179.107 176.600 0.127 0.000 1.049 531 K CA 0.257 56.620 56.287 0.127 0.000 0.933 531 K CB -0.409 32.250 32.500 0.266 0.000 0.717 531 K HN 0.249 nan 8.250 nan 0.000 0.442 532 L N 0.293 121.438 121.223 -0.129 0.000 2.017 532 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 532 L C 2.633 179.396 176.870 -0.178 0.000 1.073 532 L CA 1.383 56.002 54.840 -0.369 0.000 0.745 532 L CB -0.337 41.436 42.059 -0.475 0.000 0.894 532 L HN 0.155 nan 8.230 nan 0.000 0.432 533 R N -0.220 120.231 120.500 -0.083 0.000 2.092 533 R HA -0.191 4.149 4.340 -0.000 0.000 0.231 533 R C 2.249 178.565 176.300 0.026 0.000 1.119 533 R CA 1.454 57.551 56.100 -0.004 0.000 0.970 533 R CB -0.267 30.046 30.300 0.022 0.000 0.864 533 R HN 0.424 nan 8.270 nan 0.000 0.440 534 E N 0.645 120.862 120.200 0.028 0.000 2.077 534 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 534 E C 1.165 177.781 176.600 0.027 0.000 0.989 534 E CA 1.111 57.539 56.400 0.047 0.000 0.800 534 E CB 0.187 29.921 29.700 0.056 0.000 0.746 534 E HN 0.218 nan 8.360 nan 0.000 0.452 535 Q N -0.111 119.709 119.800 0.034 0.000 2.280 535 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 535 Q C 1.643 177.563 176.000 -0.132 0.000 0.903 535 Q CA 0.569 56.411 55.803 0.066 0.000 0.948 535 Q CB 0.882 29.805 28.738 0.309 0.000 1.058 535 Q HN 0.439 nan 8.270 nan 0.000 0.493 536 G N 1.554 110.149 108.800 -0.341 0.000 2.529 536 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 536 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 536 G C 1.480 175.717 174.900 -1.104 0.000 1.177 536 G CA 1.373 46.043 45.100 -0.716 0.000 0.773 536 G HN 0.475 nan 8.290 nan 0.000 0.573 537 A N 0.675 122.643 122.820 -1.419 0.000 1.908 537 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 537 A C 2.223 179.766 177.584 -0.069 0.000 1.181 537 A CA 2.374 54.038 52.037 -0.622 0.000 0.627 537 A CB -0.447 18.462 19.000 -0.152 0.000 0.818 537 A HN 0.466 nan 8.150 nan 0.000 0.445 538 E N -0.820 119.389 120.200 0.014 0.000 2.158 538 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 538 E C 1.697 178.483 176.600 0.310 0.000 0.982 538 E CA 0.549 57.082 56.400 0.221 0.000 0.823 538 E CB -0.275 29.569 29.700 0.240 0.000 0.766 538 E HN 0.382 nan 8.360 nan 0.000 0.468 539 L N 0.492 121.782 121.223 0.111 0.000 1.970 539 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 539 L C 2.203 179.154 176.870 0.134 0.000 1.071 539 L CA 2.114 56.911 54.840 -0.070 0.000 0.751 539 L CB -0.945 40.938 42.059 -0.292 0.000 0.889 539 L HN 0.457 nan 8.230 nan 0.000 0.432 540 W N 0.468 121.746 121.300 -0.037 0.000 2.321 540 W HA -0.293 4.367 4.660 -0.000 0.000 0.306 540 W C 2.598 179.195 176.519 0.130 0.000 1.217 540 W CA 1.886 59.249 57.345 0.030 0.000 1.257 540 W CB -0.225 29.250 29.460 0.026 0.000 1.145 540 W HN 0.196 nan 8.180 nan 0.000 0.509 541 R N -0.371 120.201 120.500 0.119 0.000 2.094 541 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 541 R C 2.064 178.418 176.300 0.090 0.000 1.137 541 R CA 2.667 58.812 56.100 0.075 0.000 0.943 541 R CB -1.184 29.269 30.300 0.256 0.000 0.850 541 R HN 0.159 nan 8.270 nan 0.000 0.433 542 W N 0.651 121.942 121.300 -0.014 0.000 2.355 542 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 542 W C 2.080 178.544 176.519 -0.092 0.000 1.206 542 W CA 0.878 58.234 57.345 0.019 0.000 1.284 542 W CB -0.655 28.918 29.460 0.188 0.000 1.145 542 W HN 0.088 nan 8.180 nan 0.000 0.502 543 I N 0.060 120.680 120.570 0.083 0.000 2.286 543 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 543 I C 2.144 178.074 176.117 -0.312 0.000 1.115 543 I CA 1.632 62.887 61.300 -0.074 0.000 1.392 543 I CB -0.664 37.314 38.000 -0.037 0.000 1.065 543 I HN -0.013 nan 8.210 nan 0.000 0.418 544 N N 0.764 119.038 118.700 -0.710 0.000 2.364 544 N HA -0.210 4.529 4.740 -0.000 0.000 0.183 544 N C 1.435 176.788 175.510 -0.261 0.000 1.022 544 N CA 1.164 53.815 53.050 -0.666 0.000 0.883 544 N CB -0.139 37.843 38.487 -0.841 0.000 0.965 544 N HN 0.215 nan 8.380 nan 0.000 0.438 545 D N -1.051 119.236 120.400 -0.189 0.000 2.363 545 D HA 0.061 4.701 4.640 -0.000 0.000 0.226 545 D C 0.751 177.000 176.300 -0.085 0.000 1.020 545 D CA 0.886 54.809 54.000 -0.129 0.000 0.892 545 D CB 0.048 40.745 40.800 -0.171 0.000 0.900 545 D HN 0.460 nan 8.370 nan 0.000 0.531 546 G N 0.452 109.224 108.800 -0.047 0.000 2.144 546 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.218 546 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.218 546 G C 0.497 175.453 174.900 0.094 0.000 0.988 546 G CA 0.117 45.225 45.100 0.014 0.000 0.659 546 G HN 0.527 nan 8.290 nan 0.000 0.522 547 A N 0.433 123.314 122.820 0.101 0.000 2.531 547 A HA 0.516 4.836 4.320 -0.000 0.000 0.236 547 A C 0.413 178.160 177.584 0.271 0.000 1.062 547 A CA 0.294 52.449 52.037 0.196 0.000 0.760 547 A CB 0.040 19.225 19.000 0.308 0.000 0.995 547 A HN 0.595 nan 8.150 nan 0.000 0.501 548 H N 0.713 119.811 119.070 0.046 0.000 2.502 548 H HA 0.430 4.986 4.556 -0.000 0.000 0.327 548 H C -0.663 174.586 175.328 -0.132 0.000 1.099 548 H CA -0.345 55.649 56.048 -0.090 0.000 1.323 548 H CB 1.058 30.756 29.762 -0.105 0.000 1.450 548 H HN 0.520 nan 8.280 nan 0.000 0.502 549 I N 3.780 124.257 120.570 -0.156 0.000 2.404 549 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 549 I C -0.978 175.015 176.117 -0.207 0.000 0.992 549 I CA -0.579 60.685 61.300 -0.061 0.000 1.149 549 I CB 0.981 39.005 38.000 0.040 0.000 1.315 549 I HN 0.460 nan 8.210 nan 0.000 0.446 550 Y N 4.692 125.118 120.300 0.210 0.000 2.391 550 Y HA 0.637 5.186 4.550 -0.000 0.000 0.341 550 Y C -0.399 175.751 175.900 0.418 0.000 0.965 550 Y CA -1.027 57.254 58.100 0.301 0.000 1.067 550 Y CB 1.994 40.699 38.460 0.408 0.000 1.199 550 Y HN 0.124 nan 8.280 nan 0.000 0.450 551 V N 2.712 122.984 119.914 0.597 0.000 2.540 551 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 551 V C -0.737 175.624 176.094 0.446 0.000 1.035 551 V CA -0.842 61.730 62.300 0.453 0.000 0.873 551 V CB 1.749 33.726 31.823 0.255 0.000 0.992 551 V HN 0.944 nan 8.190 nan 0.000 0.428 552 C N 3.691 123.199 119.300 0.347 0.000 2.783 552 C HA 1.005 5.465 4.460 -0.000 0.000 0.312 552 C C 0.472 175.446 174.990 -0.027 0.000 1.182 552 C CA 0.767 59.823 59.018 0.063 0.000 1.432 552 C CB 0.703 28.337 27.740 -0.177 0.000 1.933 552 C HN 1.562 nan 8.230 nan 0.000 0.473 553 G N 4.021 112.646 108.800 -0.291 0.000 2.247 553 G HA2 0.163 4.123 3.960 -0.000 0.000 0.229 553 G HA3 0.163 4.123 3.960 -0.000 0.000 0.229 553 G C -1.228 173.230 174.900 -0.737 0.000 1.345 553 G CA -0.024 44.803 45.100 -0.456 0.000 1.100 553 G HN 0.955 nan 8.290 nan 0.000 0.473 554 D N 1.177 121.321 120.400 -0.428 0.000 2.412 554 D HA 0.548 5.188 4.640 -0.000 0.000 0.257 554 D C 1.364 177.508 176.300 -0.259 0.000 1.217 554 D CA 1.215 55.012 54.000 -0.338 0.000 0.897 554 D CB 1.144 41.830 40.800 -0.190 0.000 1.132 554 D HN 0.917 nan 8.370 nan 0.000 0.493 555 A N 4.927 127.603 122.820 -0.240 0.000 1.872 555 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 555 A C 1.994 179.516 177.584 -0.103 0.000 1.187 555 A CA 0.945 52.896 52.037 -0.144 0.000 0.614 555 A CB -0.431 18.508 19.000 -0.102 0.000 0.826 555 A HN 0.757 nan 8.150 nan 0.000 0.442 556 N N -0.108 118.533 118.700 -0.098 0.000 2.007 556 N HA -0.216 4.524 4.740 -0.000 0.000 0.197 556 N C 1.931 177.388 175.510 -0.087 0.000 1.050 556 N CA 2.031 55.034 53.050 -0.078 0.000 0.856 556 N CB -0.264 38.180 38.487 -0.072 0.000 1.050 556 N HN 0.461 nan 8.380 nan 0.000 0.423 557 R N -0.064 120.370 120.500 -0.110 0.000 2.072 557 R HA 0.234 4.574 4.340 -0.000 0.000 0.214 557 R C 2.359 178.573 176.300 -0.143 0.000 1.168 557 R CA 0.178 56.199 56.100 -0.132 0.000 1.020 557 R CB -0.597 29.605 30.300 -0.165 0.000 0.914 557 R HN 0.121 nan 8.270 nan 0.000 0.449 558 M N 1.051 120.560 119.600 -0.151 0.000 2.082 558 M HA -0.125 4.355 4.480 -0.000 0.000 0.258 558 M C 1.989 178.231 176.300 -0.097 0.000 1.069 558 M CA 2.347 57.564 55.300 -0.138 0.000 1.102 558 M CB -0.467 32.055 32.600 -0.130 0.000 1.336 558 M HN 0.281 nan 8.290 nan 0.000 0.404 559 A N 0.412 123.182 122.820 -0.085 0.000 1.898 559 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 559 A C 2.188 179.757 177.584 -0.024 0.000 1.181 559 A CA 2.025 54.036 52.037 -0.043 0.000 0.620 559 A CB -0.743 18.228 19.000 -0.048 0.000 0.819 559 A HN 0.690 nan 8.150 nan 0.000 0.442 560 K N -0.465 119.910 120.400 -0.042 0.000 2.057 560 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 560 K C 1.122 177.696 176.600 -0.044 0.000 1.050 560 K CA 1.798 58.065 56.287 -0.034 0.000 0.935 560 K CB -0.358 32.116 32.500 -0.043 0.000 0.715 560 K HN 0.281 nan 8.250 nan 0.000 0.439 561 D N 0.772 121.130 120.400 -0.071 0.000 2.117 561 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 561 D C 2.082 178.338 176.300 -0.073 0.000 0.982 561 D CA 0.996 54.947 54.000 -0.082 0.000 0.828 561 D CB -0.104 40.622 40.800 -0.123 0.000 0.967 561 D HN 0.079 nan 8.370 nan 0.000 0.464 562 V N 0.821 120.694 119.914 -0.069 0.000 2.358 562 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 562 V C 2.441 178.500 176.094 -0.059 0.000 1.047 562 V CA 1.583 63.836 62.300 -0.078 0.000 1.035 562 V CB -0.308 31.479 31.823 -0.061 0.000 0.658 562 V HN 0.171 nan 8.190 nan 0.000 0.452 563 E N -0.039 120.157 120.200 -0.007 0.000 2.077 563 E HA -0.323 4.027 4.350 -0.000 0.000 0.193 563 E C 2.299 178.877 176.600 -0.036 0.000 0.989 563 E CA 1.744 58.148 56.400 0.008 0.000 0.800 563 E CB -0.159 29.584 29.700 0.073 0.000 0.746 563 E HN 0.730 nan 8.360 nan 0.000 0.452 564 Q N 0.138 119.917 119.800 -0.036 0.000 2.096 564 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 564 Q C 2.007 177.974 176.000 -0.056 0.000 0.982 564 Q CA 1.729 57.507 55.803 -0.042 0.000 0.850 564 Q CB -0.243 28.471 28.738 -0.040 0.000 0.901 564 Q HN 0.289 nan 8.270 nan 0.000 0.422 565 A N 1.035 123.812 122.820 -0.072 0.000 1.898 565 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 565 A C 2.123 179.647 177.584 -0.100 0.000 1.181 565 A CA 1.244 53.229 52.037 -0.085 0.000 0.620 565 A CB -0.687 18.244 19.000 -0.115 0.000 0.819 565 A HN 0.452 nan 8.150 nan 0.000 0.442 566 L N -0.694 120.452 121.223 -0.128 0.000 2.042 566 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 566 L C 2.523 179.340 176.870 -0.088 0.000 1.076 566 L CA 1.139 55.893 54.840 -0.143 0.000 0.749 566 L CB -0.507 41.413 42.059 -0.233 0.000 0.893 566 L HN 0.361 nan 8.230 nan 0.000 0.432 567 L N -0.728 120.450 121.223 -0.076 0.000 2.141 567 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 567 L C 2.470 179.304 176.870 -0.059 0.000 1.094 567 L CA 1.103 55.911 54.840 -0.052 0.000 0.763 567 L CB -0.377 41.660 42.059 -0.038 0.000 0.908 567 L HN 0.283 nan 8.230 nan 0.000 0.437 568 E N -0.598 119.570 120.200 -0.053 0.000 2.072 568 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 568 E C 2.284 178.867 176.600 -0.028 0.000 0.982 568 E CA 0.995 57.365 56.400 -0.050 0.000 0.803 568 E CB -0.040 29.639 29.700 -0.036 0.000 0.755 568 E HN 0.215 nan 8.360 nan 0.000 0.453 569 V N 1.438 121.362 119.914 0.018 0.000 2.407 569 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 569 V C 2.158 178.276 176.094 0.039 0.000 1.055 569 V CA 1.464 63.844 62.300 0.133 0.000 1.049 569 V CB -0.321 31.533 31.823 0.051 0.000 0.662 569 V HN 0.266 nan 8.190 nan 0.000 0.455 570 I N 0.018 120.541 120.570 -0.078 0.000 2.439 570 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 570 I C 2.540 178.366 176.117 -0.485 0.000 1.139 570 I CA 1.249 62.375 61.300 -0.289 0.000 1.438 570 I CB -0.432 37.492 38.000 -0.127 0.000 1.085 570 I HN 0.282 nan 8.210 nan 0.000 0.427 571 A N 0.458 123.106 122.820 -0.286 0.000 1.854 571 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 571 A C 2.172 179.560 177.584 -0.327 0.000 1.192 571 A CA 1.281 53.151 52.037 -0.278 0.000 0.611 571 A CB -0.516 18.378 19.000 -0.176 0.000 0.832 571 A HN 0.328 nan 8.150 nan 0.000 0.442 572 E N -0.940 119.077 120.200 -0.306 0.000 2.005 572 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 572 E C 1.587 177.808 176.600 -0.632 0.000 1.010 572 E CA 1.883 57.995 56.400 -0.479 0.000 0.825 572 E CB -0.302 29.064 29.700 -0.557 0.000 0.769 572 E HN 0.670 nan 8.360 nan 0.000 0.456 573 F N -0.706 119.030 119.950 -0.357 0.000 2.569 573 F HA 0.180 4.707 4.527 -0.000 0.000 0.295 573 F C 2.191 177.449 175.800 -0.904 0.000 1.115 573 F CA 0.584 58.341 58.000 -0.405 0.000 1.450 573 F CB -0.104 38.786 39.000 -0.183 0.000 1.107 573 F HN 0.062 nan 8.300 nan 0.000 0.563 574 G N -0.370 107.678 108.800 -1.254 0.000 2.650 574 G HA2 0.221 4.181 3.960 -0.000 0.000 0.214 574 G HA3 0.221 4.181 3.960 -0.000 0.000 0.214 574 G C 1.295 175.693 174.900 -0.837 0.000 1.136 574 G CA 0.300 44.202 45.100 -1.997 0.000 0.789 574 G HN 0.554 nan 8.290 nan 0.000 0.536 575 G N -0.156 108.316 108.800 -0.547 0.000 2.370 575 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.295 575 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.295 575 G C -0.102 174.637 174.900 -0.268 0.000 1.045 575 G CA 0.522 45.431 45.100 -0.318 0.000 1.199 575 G HN 0.449 nan 8.290 nan 0.000 0.513 576 M N 0.704 120.135 119.600 -0.282 0.000 2.484 576 M HA 0.300 4.780 4.480 -0.000 0.000 0.289 576 M C -0.265 175.940 176.300 -0.158 0.000 1.206 576 M CA -1.032 54.144 55.300 -0.207 0.000 0.892 576 M CB 1.992 34.444 32.600 -0.246 0.000 1.712 576 M HN 0.461 nan 8.290 nan 0.000 0.462 577 D N 0.830 121.167 120.400 -0.105 0.000 2.344 577 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 577 D C 1.021 177.277 176.300 -0.073 0.000 1.134 577 D CA 0.176 54.126 54.000 -0.084 0.000 0.930 577 D CB 0.965 41.730 40.800 -0.059 0.000 1.175 577 D HN 0.820 nan 8.370 nan 0.000 0.437 578 T N -0.730 113.785 114.554 -0.065 0.000 2.685 578 T HA -0.346 4.004 4.350 -0.000 0.000 0.268 578 T C 1.485 176.168 174.700 -0.028 0.000 1.034 578 T CA 1.936 64.006 62.100 -0.050 0.000 1.149 578 T CB -0.340 68.502 68.868 -0.043 0.000 0.860 578 T HN 0.528 nan 8.240 nan 0.000 0.449 579 E N 2.223 122.411 120.200 -0.021 0.000 2.107 579 E HA 0.149 4.499 4.350 -0.000 0.000 0.191 579 E C 2.226 178.831 176.600 0.009 0.000 0.982 579 E CA 1.350 57.747 56.400 -0.005 0.000 0.809 579 E CB -0.942 28.756 29.700 -0.004 0.000 0.756 579 E HN 0.656 nan 8.360 nan 0.000 0.459 580 A N 0.306 123.128 122.820 0.003 0.000 2.119 580 A HA 0.231 4.551 4.320 -0.000 0.000 0.216 580 A C 2.275 179.893 177.584 0.057 0.000 1.152 580 A CA 1.292 53.346 52.037 0.029 0.000 0.708 580 A CB -0.545 18.463 19.000 0.013 0.000 0.805 580 A HN 0.358 nan 8.150 nan 0.000 0.460 581 A N -0.086 122.742 122.820 0.014 0.000 1.970 581 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 581 A C 1.725 179.366 177.584 0.096 0.000 1.170 581 A CA 1.484 53.539 52.037 0.029 0.000 0.645 581 A CB -0.344 18.621 19.000 -0.058 0.000 0.816 581 A HN 0.391 nan 8.150 nan 0.000 0.447 582 D N -0.056 120.377 120.400 0.055 0.000 2.092 582 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 582 D C 1.870 178.214 176.300 0.073 0.000 0.994 582 D CA 1.627 55.658 54.000 0.052 0.000 0.828 582 D CB -0.313 40.504 40.800 0.029 0.000 0.963 582 D HN 0.584 nan 8.370 nan 0.000 0.450 583 E N -0.583 119.665 120.200 0.080 0.000 2.058 583 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 583 E C 1.910 178.578 176.600 0.113 0.000 0.997 583 E CA 0.737 57.187 56.400 0.082 0.000 0.801 583 E CB -0.231 29.518 29.700 0.082 0.000 0.746 583 E HN 0.228 nan 8.360 nan 0.000 0.450 584 F N 0.250 120.214 119.950 0.022 0.000 2.134 584 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 584 F C 1.942 177.760 175.800 0.030 0.000 1.097 584 F CA 0.896 58.922 58.000 0.044 0.000 1.264 584 F CB -0.101 38.945 39.000 0.076 0.000 1.001 584 F HN 0.068 nan 8.300 nan 0.000 0.479 585 L N -0.318 120.994 121.223 0.148 0.000 2.201 585 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 585 L C 2.324 179.195 176.870 0.001 0.000 1.105 585 L CA 1.621 56.473 54.840 0.021 0.000 0.775 585 L CB -0.960 41.108 42.059 0.014 0.000 0.913 585 L HN 0.070 nan 8.230 nan 0.000 0.440 586 S N -0.555 115.151 115.700 0.009 0.000 2.368 586 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 586 S C 1.758 176.330 174.600 -0.047 0.000 1.029 586 S CA 1.124 59.327 58.200 0.005 0.000 0.988 586 S CB -0.216 62.992 63.200 0.012 0.000 0.838 586 S HN 0.466 nan 8.310 nan 0.000 0.462 587 E N 1.122 121.256 120.200 -0.110 0.000 2.072 587 E HA -0.023 4.326 4.350 -0.000 0.000 0.191 587 E C 2.035 178.511 176.600 -0.207 0.000 0.985 587 E CA 0.502 56.807 56.400 -0.159 0.000 0.801 587 E CB -0.523 29.059 29.700 -0.196 0.000 0.750 587 E HN 0.268 nan 8.360 nan 0.000 0.452 588 L N 1.160 122.211 121.223 -0.287 0.000 2.012 588 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 588 L C 2.349 179.159 176.870 -0.101 0.000 1.073 588 L CA 1.612 56.313 54.840 -0.232 0.000 0.748 588 L CB -0.813 41.115 42.059 -0.217 0.000 0.891 588 L HN 0.073 nan 8.230 nan 0.000 0.431 589 R N -1.169 119.327 120.500 -0.006 0.000 2.080 589 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 589 R C 2.116 178.386 176.300 -0.050 0.000 1.137 589 R CA 1.633 57.738 56.100 0.007 0.000 0.943 589 R CB -0.785 29.545 30.300 0.051 0.000 0.846 589 R HN 0.217 nan 8.270 nan 0.000 0.431 590 V N 1.609 121.492 119.914 -0.050 0.000 2.568 590 V HA -0.193 3.927 4.120 -0.000 0.000 0.253 590 V C 1.528 177.581 176.094 -0.069 0.000 1.072 590 V CA 1.684 63.954 62.300 -0.050 0.000 1.084 590 V CB -0.460 31.338 31.823 -0.042 0.000 0.676 590 V HN 0.378 nan 8.190 nan 0.000 0.469 591 E N -0.434 119.704 120.200 -0.104 0.000 2.437 591 E HA 0.149 4.499 4.350 -0.000 0.000 0.189 591 E C 0.489 176.984 176.600 -0.176 0.000 1.054 591 E CA -0.249 56.079 56.400 -0.120 0.000 0.874 591 E CB 0.108 29.728 29.700 -0.134 0.000 1.011 591 E HN 0.471 nan 8.360 nan 0.000 0.474 592 R N -0.245 120.152 120.500 -0.172 0.000 3.878 592 R HA -0.217 4.122 4.340 -0.000 0.000 0.330 592 R C 0.783 176.790 176.300 -0.487 0.000 1.186 592 R CA 0.639 56.610 56.100 -0.214 0.000 0.885 592 R CB -1.580 28.651 30.300 -0.116 0.000 1.377 592 R HN 0.170 nan 8.270 nan 0.000 0.523 593 R N -0.071 120.133 120.500 -0.494 0.000 2.334 593 R HA 0.080 4.420 4.340 -0.000 0.000 0.216 593 R C -0.139 175.985 176.300 -0.293 0.000 0.905 593 R CA 0.359 56.063 56.100 -0.660 0.000 1.064 593 R CB 0.438 30.473 30.300 -0.441 0.000 1.046 593 R HN 0.148 nan 8.270 nan 0.000 0.508 594 Y N 1.578 121.669 120.300 -0.348 0.000 2.445 594 Y HA 0.324 4.874 4.550 -0.000 0.000 0.332 594 Y C -1.407 174.389 175.900 -0.173 0.000 1.037 594 Y CA -1.189 56.764 58.100 -0.245 0.000 1.296 594 Y CB 0.681 39.054 38.460 -0.144 0.000 1.099 594 Y HN -0.127 nan 8.280 nan 0.000 0.496 595 Q N 4.638 124.220 119.800 -0.363 0.000 2.377 595 Q HA 0.716 5.056 4.340 -0.000 0.000 0.271 595 Q C -0.917 175.077 176.000 -0.009 0.000 1.077 595 Q CA -1.057 54.618 55.803 -0.214 0.000 0.820 595 Q CB 2.864 31.570 28.738 -0.052 0.000 1.347 595 Q HN 0.591 nan 8.270 nan 0.000 0.444 596 R N 0.633 121.192 120.500 0.099 0.000 2.807 596 R HA 0.481 4.821 4.340 -0.000 0.000 0.276 596 R C -1.427 175.023 176.300 0.250 0.000 0.979 596 R CA -0.838 55.384 56.100 0.204 0.000 0.928 596 R CB 1.636 31.911 30.300 -0.043 0.000 1.191 596 R HN 0.509 nan 8.270 nan 0.000 0.471 597 D N 1.871 122.318 120.400 0.078 0.000 2.472 597 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 597 D C -1.238 175.025 176.300 -0.061 0.000 1.271 597 D CA -0.276 53.645 54.000 -0.131 0.000 0.888 597 D CB 1.110 41.539 40.800 -0.618 0.000 1.337 597 D HN 0.306 nan 8.370 nan 0.000 0.526 598 V N 0.598 120.494 119.914 -0.029 0.000 2.919 598 V HA 0.967 5.087 4.120 -0.000 0.000 0.316 598 V C -0.833 175.240 176.094 -0.034 0.000 1.077 598 V CA -0.663 61.547 62.300 -0.151 0.000 0.977 598 V CB 1.408 33.142 31.823 -0.148 0.000 1.039 598 V HN 0.324 nan 8.190 nan 0.000 0.441 599 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 599 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 599 Y CA 0.000 58.047 58.100 -0.089 0.000 1.940 599 Y CB 0.000 38.386 38.460 -0.124 0.000 1.050 599 Y HN 0.000 nan 8.280 nan 0.000 0.758