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 3gec_1_A DATA FIRST_RESID 238 DATA SEQUENCE DSFCCVISMH DGIVLYTTPS ITDVLGYPRD MWLGRSFIDF VHLKDRATFA DATA SEQUENCE SQITTGIXXX XXXXXXXXXX XSTFCVMLRR YRGXXXXXXX XXXXXXSYEP DATA SEQUENCE FRLGLTFREX XXXXXXXXXX XXXXXXMLLV ICATPIKSSY KVPDEILSQK DATA SEQUENCE SPKFAIRHTA TGIISHVDSA AVSALGYLPQ DLIGRSIMDF YHHEDLSVMK DATA SEQUENCE ETYETVMKKG QTAGASFCSK PYRFLIQNGC YVLLETEWTS FVNPWSRKLE DATA SEQUENCE FVVGHHRVFQ GPKQCNVFEA APTCKLKISE EAQSRNTRIK EDIVKRLAET DATA SEQUENCE V 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 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.343 176.300 0.071 0.000 2.045 238 D CA 0.000 54.018 54.000 0.030 0.000 0.868 238 D CB 0.000 40.816 40.800 0.026 0.000 0.688 239 S N 1.080 116.822 115.700 0.070 0.000 2.894 239 S HA 0.991 5.460 4.470 -0.001 0.000 0.298 239 S C -0.625 174.070 174.600 0.159 0.000 1.054 239 S CA -0.714 57.540 58.200 0.090 0.000 0.903 239 S CB 1.428 64.613 63.200 -0.026 0.000 1.356 239 S HN 0.870 nan 8.310 nan 0.000 0.626 240 F N -2.288 117.592 119.950 -0.117 0.000 2.843 240 F HA 0.677 5.203 4.527 -0.001 0.000 0.323 240 F C -1.765 173.904 175.800 -0.218 0.000 1.142 240 F CA -1.615 56.266 58.000 -0.199 0.000 0.925 240 F CB 0.043 38.864 39.000 -0.299 0.000 1.277 240 F HN 0.802 nan 8.300 nan 0.000 0.446 241 C N 1.127 120.330 119.300 -0.163 0.000 2.719 241 C HA 0.903 5.362 4.460 -0.001 0.000 0.327 241 C C -0.069 174.870 174.990 -0.085 0.000 1.238 241 C CA -0.484 58.397 59.018 -0.229 0.000 1.727 241 C CB 1.261 28.954 27.740 -0.078 0.000 2.256 241 C HN 1.128 nan 8.230 nan 0.000 0.489 242 C N 0.358 119.651 119.300 -0.011 0.000 3.308 242 C HA 0.985 5.445 4.460 -0.001 0.000 0.360 242 C C -0.803 174.280 174.990 0.156 0.000 1.695 242 C CA -0.122 59.000 59.018 0.174 0.000 1.366 242 C CB 1.726 29.779 27.740 0.522 0.000 2.121 242 C HN 0.911 nan 8.230 nan 0.000 0.442 243 V N 2.616 122.657 119.914 0.210 0.000 3.155 243 V HA 0.721 4.841 4.120 -0.001 0.000 0.272 243 V C -1.411 174.771 176.094 0.147 0.000 1.639 243 V CA 0.215 62.593 62.300 0.130 0.000 1.006 243 V CB 1.592 33.487 31.823 0.120 0.000 1.244 243 V HN 1.214 nan 8.190 nan 0.000 0.458 244 I N 1.597 122.227 120.570 0.100 0.000 1.767 244 I HA 0.664 4.833 4.170 -0.001 0.000 0.311 244 I C -0.452 175.722 176.117 0.096 0.000 2.952 244 I CA 0.026 61.395 61.300 0.114 0.000 1.037 244 I CB 0.517 38.608 38.000 0.152 0.000 2.288 244 I HN 1.150 nan 8.210 nan 0.000 0.679 245 S N -0.576 115.195 115.700 0.118 0.000 5.749 245 S HA 0.213 4.683 4.470 -0.001 0.000 0.186 245 S C 0.150 174.830 174.600 0.132 0.000 1.310 245 S CA 0.233 58.511 58.200 0.129 0.000 1.095 245 S CB -0.140 63.138 63.200 0.130 0.000 1.657 245 S HN 0.804 nan 8.310 nan 0.000 0.464 246 M N 0.793 120.473 119.600 0.134 0.000 2.334 246 M HA 0.135 4.614 4.480 -0.001 0.000 0.266 246 M C 1.579 177.951 176.300 0.118 0.000 1.082 246 M CA 1.836 57.209 55.300 0.121 0.000 1.141 246 M CB -0.221 32.450 32.600 0.118 0.000 1.380 246 M HN 0.740 nan 8.290 nan 0.000 0.440 247 H N 0.497 119.600 119.070 0.055 0.000 2.546 247 H HA -0.080 4.476 4.556 -0.001 0.000 0.277 247 H C 0.419 175.772 175.328 0.040 0.000 1.004 247 H CA 2.236 58.310 56.048 0.044 0.000 1.231 247 H CB 0.236 30.022 29.762 0.039 0.000 1.382 247 H HN 0.753 nan 8.280 nan 0.000 0.580 248 D N -5.414 114.993 120.400 0.013 0.000 1.521 248 D HA 0.146 4.786 4.640 -0.001 0.000 0.712 248 D C 1.289 177.601 176.300 0.020 0.000 0.743 248 D CA 0.582 54.567 54.000 -0.026 0.000 1.202 248 D CB 0.056 40.852 40.800 -0.006 0.000 1.434 248 D HN 0.356 nan 8.370 nan 0.000 0.482 249 G N 1.040 109.879 108.800 0.065 0.000 2.893 249 G HA2 0.113 4.072 3.960 -0.001 0.000 0.222 249 G HA3 0.113 4.072 3.960 -0.001 0.000 0.222 249 G C -0.186 174.770 174.900 0.094 0.000 1.345 249 G CA 0.040 45.187 45.100 0.077 0.000 1.129 249 G HN 0.812 nan 8.290 nan 0.000 0.560 250 I N -1.246 119.367 120.570 0.072 0.000 9.117 250 I HA -0.099 4.071 4.170 -0.001 0.000 0.136 250 I C 0.732 176.938 176.117 0.148 0.000 1.825 250 I CA 1.644 62.991 61.300 0.079 0.000 2.100 250 I CB -1.828 36.213 38.000 0.069 0.000 3.875 250 I HN 2.301 nan 8.210 nan 0.000 0.192 251 V N 0.006 120.014 119.914 0.157 0.000 2.891 251 V HA 0.581 4.701 4.120 -0.001 0.000 0.304 251 V C 0.006 176.207 176.094 0.178 0.000 1.171 251 V CA -0.789 61.641 62.300 0.216 0.000 0.943 251 V CB 2.036 34.039 31.823 0.300 0.000 1.037 251 V HN 0.679 nan 8.190 nan 0.000 0.427 252 L N 3.141 124.475 121.223 0.184 0.000 2.276 252 L HA 0.367 4.707 4.340 -0.001 0.000 0.194 252 L C 0.908 177.922 176.870 0.240 0.000 1.099 252 L CA 0.509 55.454 54.840 0.174 0.000 0.800 252 L CB 0.038 42.185 42.059 0.147 0.000 0.994 252 L HN 0.761 nan 8.230 nan 0.000 0.475 253 Y N 0.112 120.453 120.300 0.069 0.000 2.480 253 Y HA 0.252 4.801 4.550 -0.001 0.000 0.323 253 Y C -0.388 175.538 175.900 0.044 0.000 1.267 253 Y CA -0.482 57.643 58.100 0.042 0.000 1.336 253 Y CB 1.775 40.248 38.460 0.021 0.000 1.361 253 Y HN -0.141 nan 8.280 nan 0.000 0.518 254 T N 1.519 115.528 114.554 -0.909 0.000 4.099 254 T HA 0.041 4.391 4.350 -0.001 0.000 0.216 254 T C -1.071 173.127 174.700 -0.835 0.000 0.945 254 T CA -0.638 61.069 62.100 -0.655 0.000 1.581 254 T CB -0.245 68.351 68.868 -0.453 0.000 0.752 254 T HN 0.720 nan 8.240 nan 0.000 0.623 255 T N 5.277 119.333 114.554 -0.830 0.000 2.196 255 T HA -0.087 4.263 4.350 -0.001 0.000 0.176 255 T C -1.053 173.449 174.700 -0.330 0.000 1.047 255 T CA -0.060 61.791 62.100 -0.415 0.000 1.355 255 T CB 0.260 69.075 68.868 -0.088 0.000 0.970 255 T HN 0.265 nan 8.240 nan 0.000 0.419 256 P HA -0.035 nan 4.420 nan 0.000 0.234 256 P C 0.912 178.126 177.300 -0.144 0.000 1.162 256 P CA 0.613 63.619 63.100 -0.157 0.000 0.759 256 P CB 0.264 31.933 31.700 -0.052 0.000 0.813 257 S N -1.105 114.514 115.700 -0.135 0.000 2.605 257 S HA 0.170 4.640 4.470 -0.001 0.000 0.217 257 S C 1.393 175.877 174.600 -0.193 0.000 0.958 257 S CA -0.530 57.609 58.200 -0.101 0.000 0.919 257 S CB -0.859 62.327 63.200 -0.022 0.000 0.780 257 S HN 0.104 nan 8.310 nan 0.000 0.507 258 I N 0.511 120.856 120.570 -0.376 0.000 2.703 258 I HA -0.013 4.157 4.170 -0.001 0.000 0.259 258 I C 1.431 177.212 176.117 -0.561 0.000 1.151 258 I CA 0.976 61.826 61.300 -0.750 0.000 1.470 258 I CB -0.017 37.279 38.000 -1.173 0.000 1.112 258 I HN 0.151 nan 8.210 nan 0.000 0.437 259 T N 0.968 115.308 114.554 -0.356 0.000 3.155 259 T HA -0.061 4.289 4.350 -0.001 0.000 0.264 259 T C 0.515 175.131 174.700 -0.140 0.000 1.160 259 T CA 1.244 63.220 62.100 -0.207 0.000 1.075 259 T CB -0.324 68.466 68.868 -0.132 0.000 0.921 259 T HN 0.489 nan 8.240 nan 0.000 0.533 260 D N 0.062 120.362 120.400 -0.166 0.000 3.013 260 D HA 0.144 4.784 4.640 -0.001 0.000 0.256 260 D C 2.011 178.256 176.300 -0.092 0.000 1.573 260 D CA -0.247 53.694 54.000 -0.098 0.000 1.197 260 D CB -0.554 40.201 40.800 -0.074 0.000 1.041 260 D HN -0.081 nan 8.370 nan 0.000 0.304 261 V N 0.875 120.734 119.914 -0.093 0.000 2.439 261 V HA -0.165 3.955 4.120 -0.001 0.000 0.253 261 V C 1.592 177.683 176.094 -0.005 0.000 1.074 261 V CA 1.400 63.690 62.300 -0.017 0.000 1.076 261 V CB -0.096 31.780 31.823 0.088 0.000 0.664 261 V HN 0.289 nan 8.190 nan 0.000 0.461 262 L N -2.242 118.875 121.223 -0.177 0.000 2.920 262 L HA 0.377 4.716 4.340 -0.001 0.000 0.257 262 L C 1.379 178.273 176.870 0.040 0.000 1.150 262 L CA 1.340 56.128 54.840 -0.087 0.000 0.959 262 L CB 0.691 42.510 42.059 -0.400 0.000 1.321 262 L HN 0.480 nan 8.230 nan 0.000 0.555 263 G N 0.043 108.849 108.800 0.011 0.000 2.491 263 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.203 263 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.203 263 G C 0.163 175.186 174.900 0.203 0.000 1.052 263 G CA 0.133 45.304 45.100 0.119 0.000 0.675 263 G HN 0.402 nan 8.290 nan 0.000 0.504 264 Y N -0.071 120.144 120.300 -0.140 0.000 2.549 264 Y HA 0.780 5.330 4.550 -0.001 0.000 0.339 264 Y C -2.477 173.297 175.900 -0.210 0.000 1.053 264 Y CA -3.214 54.829 58.100 -0.094 0.000 1.105 264 Y CB 0.984 39.475 38.460 0.051 0.000 1.258 264 Y HN 0.028 nan 8.280 nan 0.000 0.478 265 P HA -0.089 nan 4.420 nan 0.000 0.270 265 P C 0.236 177.414 177.300 -0.203 0.000 1.216 265 P CA 0.250 63.299 63.100 -0.085 0.000 0.788 265 P CB 0.783 32.490 31.700 0.012 0.000 0.883 266 R N 2.250 122.636 120.500 -0.191 0.000 2.151 266 R HA -0.192 4.148 4.340 -0.001 0.000 0.220 266 R C 1.253 177.474 176.300 -0.131 0.000 1.120 266 R CA 2.301 58.263 56.100 -0.230 0.000 0.882 266 R CB -1.959 28.239 30.300 -0.169 0.000 0.806 266 R HN 0.393 nan 8.270 nan 0.000 0.440 267 D N 0.467 120.842 120.400 -0.042 0.000 2.389 267 D HA -0.194 4.445 4.640 -0.001 0.000 0.221 267 D C 1.909 178.239 176.300 0.050 0.000 0.974 267 D CA 1.070 55.081 54.000 0.019 0.000 0.923 267 D CB -0.240 40.580 40.800 0.035 0.000 0.892 267 D HN 0.339 nan 8.370 nan 0.000 0.518 268 M N -1.010 118.616 119.600 0.044 0.000 2.149 268 M HA -0.080 4.399 4.480 -0.001 0.000 0.261 268 M C 1.078 177.489 176.300 0.185 0.000 1.064 268 M CA 1.379 56.751 55.300 0.119 0.000 1.102 268 M CB -0.262 32.422 32.600 0.141 0.000 1.369 268 M HN 0.151 nan 8.290 nan 0.000 0.408 269 W N -0.536 120.642 121.300 -0.202 0.000 2.812 269 W HA 0.196 4.856 4.660 -0.000 0.000 0.263 269 W C 1.639 178.122 176.519 -0.060 0.000 1.284 269 W CA 0.034 57.256 57.345 -0.205 0.000 1.430 269 W CB -0.320 28.853 29.460 -0.478 0.000 1.088 269 W HN 0.073 nan 8.180 nan 0.000 0.623 270 L N 0.410 121.726 121.223 0.154 0.000 2.369 270 L HA -0.206 4.134 4.340 -0.001 0.000 0.220 270 L C 1.997 178.921 176.870 0.090 0.000 1.119 270 L CA 1.905 56.814 54.840 0.115 0.000 0.780 270 L CB -1.869 40.242 42.059 0.087 0.000 0.906 270 L HN 0.078 nan 8.230 nan 0.000 0.442 271 G N 0.431 109.275 108.800 0.073 0.000 2.879 271 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.200 271 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.200 271 G C 1.018 175.922 174.900 0.006 0.000 1.437 271 G CA 0.497 45.614 45.100 0.029 0.000 0.835 271 G HN 0.341 nan 8.290 nan 0.000 0.640 272 R N -0.387 120.084 120.500 -0.049 0.000 2.843 272 R HA 0.473 4.813 4.340 -0.001 0.000 0.232 272 R C -0.264 176.001 176.300 -0.060 0.000 1.305 272 R CA -0.615 55.439 56.100 -0.077 0.000 1.096 272 R CB -0.511 29.694 30.300 -0.158 0.000 1.455 272 R HN 0.156 nan 8.270 nan 0.000 0.520 273 S N 1.004 116.664 115.700 -0.068 0.000 2.626 273 S HA -0.041 4.428 4.470 -0.001 0.000 0.303 273 S C 0.860 175.460 174.600 0.000 0.000 1.256 273 S CA -0.236 57.955 58.200 -0.016 0.000 1.069 273 S CB -0.351 62.820 63.200 -0.047 0.000 0.807 273 S HN 0.490 nan 8.310 nan 0.000 0.500 274 F N 4.278 124.209 119.950 -0.031 0.000 2.015 274 F HA -0.273 4.253 4.527 -0.001 0.000 0.297 274 F C 2.216 177.939 175.800 -0.127 0.000 1.141 274 F CA 2.137 60.139 58.000 0.004 0.000 1.192 274 F CB -0.313 38.746 39.000 0.098 0.000 0.957 274 F HN 0.683 nan 8.300 nan 0.000 0.491 275 I N 0.873 121.460 120.570 0.028 0.000 2.271 275 I HA -0.424 3.746 4.170 -0.001 0.000 0.252 275 I C 1.079 177.125 176.117 -0.118 0.000 1.043 275 I CA 2.450 63.593 61.300 -0.260 0.000 1.337 275 I CB -0.539 37.272 38.000 -0.316 0.000 1.024 275 I HN 0.513 nan 8.210 nan 0.000 0.437 276 D N -1.338 118.964 120.400 -0.164 0.000 2.434 276 D HA 0.000 4.640 4.640 -0.001 0.000 0.232 276 D C 1.029 177.105 176.300 -0.373 0.000 1.166 276 D CA 0.089 53.951 54.000 -0.230 0.000 0.830 276 D CB -0.525 40.106 40.800 -0.282 0.000 0.960 276 D HN 0.467 nan 8.370 nan 0.000 0.497 277 F N -0.478 119.319 119.950 -0.254 0.000 2.711 277 F HA 0.207 4.733 4.527 -0.001 0.000 0.296 277 F C 0.850 176.579 175.800 -0.118 0.000 1.096 277 F CA -0.505 57.286 58.000 -0.347 0.000 1.280 277 F CB 1.043 39.557 39.000 -0.810 0.000 1.060 277 F HN -0.087 nan 8.300 nan 0.000 0.608 278 V N 1.636 121.693 119.914 0.238 0.000 2.498 278 V HA 0.149 4.269 4.120 -0.001 0.000 0.279 278 V C 0.194 176.531 176.094 0.404 0.000 1.048 278 V CA -0.649 61.871 62.300 0.367 0.000 0.967 278 V CB 0.148 32.250 31.823 0.466 0.000 0.988 278 V HN 0.150 nan 8.190 nan 0.000 0.473 279 H N 5.648 125.001 119.070 0.471 0.000 3.181 279 H HA -0.109 4.447 4.556 -0.001 0.000 0.316 279 H C 1.016 176.528 175.328 0.307 0.000 0.995 279 H CA 1.074 57.475 56.048 0.589 0.000 1.332 279 H CB 0.666 30.725 29.762 0.496 0.000 1.245 279 H HN 0.747 nan 8.280 nan 0.000 0.592 280 L N 4.584 126.141 121.223 0.556 0.000 2.137 280 L HA -0.211 4.128 4.340 -0.001 0.000 0.213 280 L C 2.194 179.294 176.870 0.384 0.000 1.085 280 L CA 1.942 57.007 54.840 0.375 0.000 0.760 280 L CB -0.674 41.520 42.059 0.226 0.000 0.893 280 L HN 0.653 nan 8.230 nan 0.000 0.434 281 K N 0.816 121.512 120.400 0.493 0.000 1.969 281 K HA -0.227 4.093 4.320 -0.001 0.000 0.220 281 K C 1.622 178.305 176.600 0.139 0.000 1.040 281 K CA 2.435 58.762 56.287 0.067 0.000 0.981 281 K CB -0.441 31.810 32.500 -0.415 0.000 0.746 281 K HN 0.417 nan 8.250 nan 0.000 0.444 282 D N 0.197 120.704 120.400 0.179 0.000 2.228 282 D HA -0.159 4.480 4.640 -0.001 0.000 0.203 282 D C 1.945 178.409 176.300 0.272 0.000 0.988 282 D CA 0.991 55.137 54.000 0.244 0.000 0.864 282 D CB -0.137 40.862 40.800 0.332 0.000 0.928 282 D HN 0.258 nan 8.370 nan 0.000 0.469 283 R N 0.494 121.156 120.500 0.271 0.000 2.227 283 R HA -0.328 4.012 4.340 -0.001 0.000 0.259 283 R C 2.300 178.713 176.300 0.189 0.000 1.139 283 R CA 1.809 58.039 56.100 0.217 0.000 0.969 283 R CB -0.567 29.829 30.300 0.161 0.000 0.903 283 R HN 0.307 nan 8.270 nan 0.000 0.452 284 A N -0.139 122.771 122.820 0.150 0.000 1.883 284 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 284 A C 2.187 179.832 177.584 0.101 0.000 1.186 284 A CA 2.214 54.318 52.037 0.111 0.000 0.624 284 A CB -0.822 18.230 19.000 0.087 0.000 0.822 284 A HN 0.435 nan 8.150 nan 0.000 0.444 285 T N -0.908 113.705 114.554 0.097 0.000 2.904 285 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 285 T C 1.528 176.172 174.700 -0.094 0.000 1.059 285 T CA 1.147 63.243 62.100 -0.006 0.000 1.137 285 T CB -0.357 68.500 68.868 -0.018 0.000 0.879 285 T HN 0.406 nan 8.240 nan 0.000 0.467 286 F N 2.973 122.878 119.950 -0.074 0.000 2.000 286 F HA -0.052 4.475 4.527 -0.001 0.000 0.296 286 F C 2.414 178.166 175.800 -0.081 0.000 1.159 286 F CA 1.213 59.185 58.000 -0.046 0.000 1.183 286 F CB -1.035 38.066 39.000 0.169 0.000 0.959 286 F HN 0.157 nan 8.300 nan 0.000 0.490 287 A N -1.255 121.869 122.820 0.507 0.000 2.309 287 A HA -0.093 4.226 4.320 -0.001 0.000 0.210 287 A C 2.056 179.716 177.584 0.127 0.000 1.216 287 A CA 1.570 53.794 52.037 0.313 0.000 0.731 287 A CB -1.061 18.051 19.000 0.187 0.000 0.762 287 A HN 0.462 nan 8.150 nan 0.000 0.497 288 S N -2.266 113.453 115.700 0.031 0.000 2.559 288 S HA 0.080 4.550 4.470 -0.001 0.000 0.226 288 S C 1.607 176.146 174.600 -0.101 0.000 1.030 288 S CA 0.080 58.265 58.200 -0.026 0.000 0.956 288 S CB -0.037 63.143 63.200 -0.033 0.000 0.900 288 S HN 0.554 nan 8.310 nan 0.000 0.510 289 Q N 0.920 120.579 119.800 -0.235 0.000 2.396 289 Q HA 0.181 4.520 4.340 -0.001 0.000 0.209 289 Q C 1.892 177.847 176.000 -0.075 0.000 0.906 289 Q CA 0.353 55.965 55.803 -0.318 0.000 0.927 289 Q CB 0.200 28.340 28.738 -0.998 0.000 1.069 289 Q HN 0.651 nan 8.270 nan 0.000 0.523 290 I N -0.927 119.632 120.570 -0.017 0.000 2.584 290 I HA -0.098 4.072 4.170 -0.001 0.000 0.255 290 I C 1.863 178.102 176.117 0.204 0.000 1.145 290 I CA 1.496 62.893 61.300 0.161 0.000 1.462 290 I CB -0.698 37.401 38.000 0.165 0.000 1.102 290 I HN -0.061 nan 8.210 nan 0.000 0.433 291 T N 1.402 116.015 114.554 0.098 0.000 2.904 291 T HA -0.028 4.322 4.350 -0.001 0.000 0.267 291 T C 0.939 175.642 174.700 0.005 0.000 1.059 291 T CA 1.448 63.582 62.100 0.056 0.000 1.137 291 T CB -0.452 68.439 68.868 0.039 0.000 0.879 291 T HN 0.442 nan 8.240 nan 0.000 0.467 292 T N 1.386 115.941 114.554 0.002 0.000 3.629 292 T HA 0.554 4.904 4.350 -0.001 0.000 0.317 292 T C 0.811 175.495 174.700 -0.027 0.000 1.690 292 T CA 0.001 62.084 62.100 -0.027 0.000 1.276 292 T CB 0.294 69.148 68.868 -0.024 0.000 1.205 292 T HN 0.459 nan 8.240 nan 0.000 0.824 293 G N 1.129 109.837 108.800 -0.154 0.000 3.083 293 G HA2 0.215 4.175 3.960 -0.001 0.000 0.210 293 G HA3 0.215 4.175 3.960 -0.001 0.000 0.210 293 G C 0.270 174.554 174.900 -1.025 0.000 1.571 293 G CA -0.390 44.486 45.100 -0.373 0.000 0.727 293 G HN 0.550 nan 8.290 nan 0.000 0.988 310 T N 0.792 115.390 114.554 0.073 0.000 0.541 310 T HA 0.220 4.569 4.350 -0.001 0.000 0.774 310 T C -1.114 173.681 174.700 0.159 0.000 0.992 310 T CA 0.743 62.845 62.100 0.003 0.000 4.077 310 T CB -1.569 67.284 68.868 -0.025 0.000 2.303 310 T HN 2.190 nan 8.240 nan 0.000 0.398 311 F N 1.838 121.771 119.950 -0.028 0.000 2.767 311 F HA 0.574 5.101 4.527 -0.001 0.000 0.317 311 F C -0.579 175.233 175.800 0.020 0.000 1.119 311 F CA -1.435 56.563 58.000 -0.002 0.000 0.971 311 F CB 0.070 39.061 39.000 -0.015 0.000 1.251 311 F HN 0.746 nan 8.300 nan 0.000 0.450 312 C N 2.484 121.892 119.300 0.179 0.000 2.382 312 C HA 0.969 5.429 4.460 -0.001 0.000 0.363 312 C C 0.529 175.689 174.990 0.283 0.000 1.213 312 C CA -0.086 59.009 59.018 0.127 0.000 2.363 312 C CB 0.877 28.698 27.740 0.135 0.000 2.397 312 C HN 1.118 nan 8.230 nan 0.000 0.573 313 V N 0.104 120.175 119.914 0.260 0.000 3.253 313 V HA 0.719 4.839 4.120 -0.001 0.000 0.300 313 V C -1.198 175.110 176.094 0.356 0.000 1.398 313 V CA -0.860 61.657 62.300 0.362 0.000 1.067 313 V CB 1.953 34.066 31.823 0.483 0.000 1.102 313 V HN 0.770 nan 8.190 nan 0.000 0.455 314 M N 2.302 122.142 119.600 0.400 0.000 2.114 314 M HA 0.680 5.159 4.480 -0.001 0.000 0.332 314 M C -0.947 175.659 176.300 0.510 0.000 1.014 314 M CA -0.159 55.402 55.300 0.436 0.000 0.956 314 M CB 1.013 33.875 32.600 0.436 0.000 1.551 314 M HN 0.712 nan 8.290 nan 0.000 0.427 315 L N 3.959 125.484 121.223 0.504 0.000 2.400 315 L HA 0.675 5.015 4.340 -0.001 0.000 0.264 315 L C -0.049 176.924 176.870 0.171 0.000 1.061 315 L CA -1.066 53.993 54.840 0.364 0.000 0.799 315 L CB 1.291 43.553 42.059 0.338 0.000 1.240 315 L HN 0.623 nan 8.230 nan 0.000 0.461 316 R N 0.698 121.160 120.500 -0.063 0.000 2.393 316 R HA 0.546 4.885 4.340 -0.001 0.000 0.315 316 R C -0.487 175.860 176.300 0.077 0.000 0.952 316 R CA -0.906 55.004 56.100 -0.318 0.000 0.842 316 R CB 1.658 31.323 30.300 -1.059 0.000 1.163 316 R HN 0.533 nan 8.270 nan 0.000 0.450 317 R N 1.086 121.654 120.500 0.113 0.000 3.151 317 R HA 0.010 4.350 4.340 -0.001 0.000 0.283 317 R C -0.732 175.585 176.300 0.028 0.000 1.140 317 R CA 0.406 56.592 56.100 0.144 0.000 1.162 317 R CB 0.147 30.502 30.300 0.091 0.000 1.121 317 R HN 0.569 nan 8.270 nan 0.000 0.552 318 Y N -0.615 119.454 120.300 -0.385 0.000 2.401 318 Y HA 0.256 4.805 4.550 -0.001 0.000 0.330 318 Y C -0.066 175.643 175.900 -0.319 0.000 1.071 318 Y CA -0.625 57.126 58.100 -0.581 0.000 1.049 318 Y CB 1.299 38.845 38.460 -1.524 0.000 1.239 318 Y HN 0.402 nan 8.280 nan 0.000 0.437 319 R N 2.256 122.460 120.500 -0.494 0.000 2.435 319 R HA 0.305 4.645 4.340 -0.001 0.000 0.221 319 R C 0.716 176.760 176.300 -0.425 0.000 0.885 319 R CA 0.523 56.420 56.100 -0.338 0.000 1.018 319 R CB 0.620 30.802 30.300 -0.196 0.000 1.259 319 R HN 0.751 nan 8.270 nan 0.000 0.597 335 Y N 2.760 123.135 120.300 0.125 0.000 3.202 335 Y HA -0.002 4.548 4.550 -0.001 0.000 0.360 335 Y C 1.097 177.081 175.900 0.139 0.000 1.233 335 Y CA 0.665 58.872 58.100 0.177 0.000 1.577 335 Y CB 0.050 38.654 38.460 0.239 0.000 1.129 335 Y HN 0.508 nan 8.280 nan 0.000 0.617 336 E N 4.711 125.068 120.200 0.261 0.000 2.320 336 E HA 0.391 4.741 4.350 -0.001 0.000 0.264 336 E C -2.580 174.024 176.600 0.006 0.000 0.923 336 E CA -2.391 54.047 56.400 0.064 0.000 0.796 336 E CB 2.106 31.791 29.700 -0.024 0.000 1.262 336 E HN 0.251 nan 8.360 nan 0.000 0.428 337 P HA 0.228 nan 4.420 nan 0.000 0.279 337 P C -1.138 175.900 177.300 -0.437 0.000 1.239 337 P CA 0.047 62.934 63.100 -0.355 0.000 0.789 337 P CB 0.602 31.777 31.700 -0.874 0.000 0.933 338 F N 0.813 120.736 119.950 -0.045 0.000 2.631 338 F HA 0.449 4.975 4.527 -0.001 0.000 0.308 338 F C 0.702 176.468 175.800 -0.057 0.000 1.097 338 F CA -0.715 57.267 58.000 -0.030 0.000 0.952 338 F CB 2.542 41.566 39.000 0.041 0.000 1.307 338 F HN 0.174 nan 8.300 nan 0.000 0.450 339 R N 3.720 124.308 120.500 0.147 0.000 2.587 339 R HA 0.453 4.792 4.340 -0.001 0.000 0.283 339 R C -1.368 174.845 176.300 -0.146 0.000 1.472 339 R CA -0.342 55.745 56.100 -0.021 0.000 1.578 339 R CB 0.156 30.439 30.300 -0.027 0.000 1.130 339 R HN 0.651 nan 8.270 nan 0.000 0.602 340 L N 2.348 123.380 121.223 -0.318 0.000 2.540 340 L HA 0.154 4.494 4.340 -0.001 0.000 0.276 340 L C 0.807 177.361 176.870 -0.527 0.000 1.212 340 L CA 0.329 54.863 54.840 -0.509 0.000 0.893 340 L CB 0.511 42.068 42.059 -0.836 0.000 1.138 340 L HN 0.631 nan 8.230 nan 0.000 0.491 341 G N 5.465 114.045 108.800 -0.366 0.000 2.675 341 G HA2 0.546 4.506 3.960 -0.001 0.000 0.297 341 G HA3 0.546 4.506 3.960 -0.001 0.000 0.297 341 G C -0.476 174.269 174.900 -0.258 0.000 1.399 341 G CA -0.500 44.444 45.100 -0.260 0.000 0.981 341 G HN 0.364 nan 8.290 nan 0.000 0.519 342 L N 0.380 121.454 121.223 -0.248 0.000 2.397 342 L HA 0.978 5.317 4.340 -0.001 0.000 0.266 342 L C -0.119 176.613 176.870 -0.230 0.000 1.040 342 L CA -1.079 53.587 54.840 -0.289 0.000 0.800 342 L CB 0.932 42.749 42.059 -0.403 0.000 1.324 342 L HN 0.454 nan 8.230 nan 0.000 0.469 343 T N -0.263 114.103 114.554 -0.314 0.000 3.395 343 T HA 0.516 4.866 4.350 -0.001 0.000 0.330 343 T C -1.449 173.094 174.700 -0.263 0.000 1.076 343 T CA -0.318 61.674 62.100 -0.179 0.000 1.070 343 T CB 0.219 69.035 68.868 -0.088 0.000 1.119 343 T HN 0.301 nan 8.240 nan 0.000 0.462 344 F N 4.720 124.662 119.950 -0.014 0.000 2.438 344 F HA 0.558 5.085 4.527 -0.001 0.000 0.360 344 F C 1.334 177.133 175.800 -0.002 0.000 1.118 344 F CA -0.454 57.543 58.000 -0.005 0.000 1.164 344 F CB 0.689 39.688 39.000 -0.002 0.000 1.131 344 F HN 0.251 nan 8.300 nan 0.000 0.527 345 R N 2.405 122.967 120.500 0.104 0.000 2.740 345 R HA 0.415 4.755 4.340 -0.001 0.000 0.282 345 R C -0.471 175.871 176.300 0.071 0.000 0.969 345 R CA -1.019 55.123 56.100 0.070 0.000 0.918 345 R CB 2.576 32.891 30.300 0.024 0.000 1.175 345 R HN 0.607 nan 8.270 nan 0.000 0.464 365 L N -0.025 121.245 121.223 0.078 0.000 2.409 365 L HA 0.796 5.135 4.340 -0.001 0.000 0.255 365 L C -1.811 175.065 176.870 0.010 0.000 1.027 365 L CA -0.889 53.986 54.840 0.058 0.000 0.834 365 L CB 1.512 43.601 42.059 0.051 0.000 1.426 365 L HN 0.757 nan 8.230 nan 0.000 0.411 366 L N 1.718 122.914 121.223 -0.045 0.000 2.334 366 L HA 0.598 4.938 4.340 -0.001 0.000 0.276 366 L C -0.272 176.518 176.870 -0.132 0.000 1.014 366 L CA -0.665 54.063 54.840 -0.186 0.000 0.815 366 L CB 2.190 44.059 42.059 -0.317 0.000 1.268 366 L HN 0.420 nan 8.230 nan 0.000 0.428 367 V N 4.958 124.772 119.914 -0.166 0.000 2.328 367 V HA 0.385 4.505 4.120 -0.001 0.000 0.278 367 V C 0.139 176.125 176.094 -0.180 0.000 1.021 367 V CA -0.489 61.743 62.300 -0.113 0.000 0.838 367 V CB 1.783 33.559 31.823 -0.078 0.000 0.999 367 V HN 0.368 nan 8.190 nan 0.000 0.447 368 I N 5.455 125.920 120.570 -0.176 0.000 2.328 368 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 368 I C 0.428 176.371 176.117 -0.290 0.000 1.012 368 I CA -0.261 60.883 61.300 -0.260 0.000 1.195 368 I CB 1.225 39.047 38.000 -0.297 0.000 1.350 368 I HN 0.742 nan 8.210 nan 0.000 0.464 369 C N 4.390 123.510 119.300 -0.299 0.000 2.125 369 C HA 0.736 5.196 4.460 -0.001 0.000 0.355 369 C C 0.981 175.726 174.990 -0.410 0.000 1.047 369 C CA -1.123 57.690 59.018 -0.341 0.000 1.501 369 C CB -0.486 27.126 27.740 -0.213 0.000 1.783 369 C HN 0.802 nan 8.230 nan 0.000 0.455 370 A N 4.296 126.701 122.820 -0.692 0.000 2.639 370 A HA 0.463 4.782 4.320 -0.001 0.000 0.295 370 A C 0.756 178.195 177.584 -0.241 0.000 1.443 370 A CA 0.338 52.002 52.037 -0.621 0.000 1.117 370 A CB -0.507 17.818 19.000 -1.124 0.000 1.098 370 A HN 0.884 nan 8.150 nan 0.000 0.552 371 T N 5.820 120.385 114.554 0.018 0.000 2.817 371 T HA 0.449 4.799 4.350 -0.001 0.000 0.293 371 T C -2.290 172.565 174.700 0.259 0.000 0.964 371 T CA -0.913 61.261 62.100 0.124 0.000 1.085 371 T CB 1.093 69.964 68.868 0.006 0.000 0.921 371 T HN 0.556 nan 8.240 nan 0.000 0.502 372 P HA 0.387 nan 4.420 nan 0.000 0.274 372 P C -0.702 176.430 177.300 -0.280 0.000 1.237 372 P CA -0.630 62.167 63.100 -0.504 0.000 0.793 372 P CB 0.891 32.274 31.700 -0.528 0.000 0.977 373 I N 1.241 121.594 120.570 -0.362 0.000 2.474 373 I HA 0.346 4.515 4.170 -0.001 0.000 0.294 373 I C 0.311 176.321 176.117 -0.178 0.000 1.005 373 I CA -1.003 60.182 61.300 -0.193 0.000 1.113 373 I CB 1.458 39.380 38.000 -0.131 0.000 1.289 373 I HN 0.357 nan 8.210 nan 0.000 0.436 374 K N 3.467 123.864 120.400 -0.006 0.000 2.288 374 K HA 0.660 4.980 4.320 -0.001 0.000 0.234 374 K C -0.623 176.142 176.600 0.274 0.000 1.037 374 K CA -0.823 55.519 56.287 0.092 0.000 0.914 374 K CB 1.151 33.663 32.500 0.020 0.000 1.197 374 K HN 0.393 nan 8.250 nan 0.000 0.471 375 S N 0.325 116.147 115.700 0.203 0.000 2.434 375 S HA 0.060 4.529 4.470 -0.001 0.000 0.318 375 S C 0.897 175.499 174.600 0.004 0.000 1.062 375 S CA -0.614 57.645 58.200 0.099 0.000 1.116 375 S CB 0.519 63.766 63.200 0.079 0.000 0.977 375 S HN 0.711 nan 8.310 nan 0.000 0.480 376 S N 4.044 119.674 115.700 -0.117 0.000 2.432 376 S HA -0.179 4.290 4.470 -0.001 0.000 0.243 376 S C 0.180 174.523 174.600 -0.429 0.000 1.069 376 S CA 1.511 59.525 58.200 -0.310 0.000 1.047 376 S CB -0.590 62.322 63.200 -0.479 0.000 0.854 376 S HN 0.787 nan 8.310 nan 0.000 0.474 377 Y N 1.668 121.912 120.300 -0.094 0.000 2.319 377 Y HA 0.345 4.894 4.550 -0.001 0.000 0.328 377 Y C 1.241 177.103 175.900 -0.063 0.000 1.133 377 Y CA -0.540 57.511 58.100 -0.083 0.000 1.265 377 Y CB 0.668 39.067 38.460 -0.102 0.000 1.218 377 Y HN 0.044 nan 8.280 nan 0.000 0.508 378 K N 1.611 122.030 120.400 0.032 0.000 2.370 378 K HA 0.139 4.459 4.320 -0.001 0.000 0.194 378 K C 0.152 176.763 176.600 0.018 0.000 1.070 378 K CA 0.920 57.214 56.287 0.012 0.000 0.998 378 K CB -0.567 31.921 32.500 -0.020 0.000 0.911 378 K HN 0.522 nan 8.250 nan 0.000 0.533 379 V N -1.342 118.589 119.914 0.028 0.000 5.546 379 V HA 0.555 4.674 4.120 -0.001 0.000 0.279 379 V C -2.055 174.047 176.094 0.013 0.000 1.521 379 V CA -1.300 61.007 62.300 0.013 0.000 0.732 379 V CB 0.701 32.524 31.823 -0.000 0.000 1.397 379 V HN 0.038 nan 8.190 nan 0.000 0.420 380 P HA 0.278 nan 4.420 nan 0.000 0.285 380 P C -0.653 176.632 177.300 -0.025 0.000 1.326 380 P CA 0.180 63.271 63.100 -0.016 0.000 0.805 380 P CB 0.233 31.922 31.700 -0.017 0.000 2.055 381 D N 1.373 121.755 120.400 -0.029 0.000 2.662 381 D HA 0.064 4.704 4.640 -0.001 0.000 0.228 381 D C 0.544 176.823 176.300 -0.034 0.000 1.090 381 D CA 0.566 54.545 54.000 -0.034 0.000 1.118 381 D CB -0.953 39.833 40.800 -0.024 0.000 1.129 381 D HN 0.298 nan 8.370 nan 0.000 0.472 382 E N 0.601 120.790 120.200 -0.018 0.000 2.408 382 E HA 0.153 4.503 4.350 -0.001 0.000 0.259 382 E C -0.223 176.330 176.600 -0.078 0.000 1.110 382 E CA -0.515 55.874 56.400 -0.018 0.000 0.929 382 E CB 0.694 30.424 29.700 0.050 0.000 0.971 382 E HN 0.137 nan 8.360 nan 0.000 0.438 383 I N 5.177 125.672 120.570 -0.124 0.000 2.905 383 I HA 0.150 4.319 4.170 -0.001 0.000 0.297 383 I C -1.099 174.892 176.117 -0.210 0.000 1.358 383 I CA -0.558 60.590 61.300 -0.253 0.000 0.975 383 I CB 0.162 38.005 38.000 -0.261 0.000 1.857 383 I HN 0.425 nan 8.210 nan 0.000 0.612 384 L N 3.119 124.251 121.223 -0.151 0.000 2.685 384 L HA -0.118 4.222 4.340 -0.001 0.000 0.305 384 L C 1.570 178.372 176.870 -0.114 0.000 1.258 384 L CA 1.167 55.942 54.840 -0.109 0.000 0.876 384 L CB -0.486 41.533 42.059 -0.067 0.000 1.124 384 L HN 0.783 nan 8.230 nan 0.000 0.507 385 S N 3.502 119.152 115.700 -0.083 0.000 2.071 385 S HA -0.053 4.416 4.470 -0.001 0.000 0.187 385 S C 0.911 175.484 174.600 -0.045 0.000 1.376 385 S CA 0.466 58.628 58.200 -0.064 0.000 1.398 385 S CB 0.159 63.327 63.200 -0.054 0.000 0.641 385 S HN 0.641 nan 8.310 nan 0.000 0.392 386 Q N -0.518 119.262 119.800 -0.034 0.000 2.353 386 Q HA 0.317 4.657 4.340 -0.001 0.000 0.240 386 Q C 1.803 177.788 176.000 -0.025 0.000 0.868 386 Q CA 0.212 56.001 55.803 -0.023 0.000 0.944 386 Q CB -0.081 28.646 28.738 -0.019 0.000 1.104 386 Q HN 0.507 nan 8.270 nan 0.000 0.531 387 K N 1.012 121.393 120.400 -0.032 0.000 2.097 387 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 387 K C -0.024 176.557 176.600 -0.032 0.000 1.050 387 K CA 1.034 57.302 56.287 -0.032 0.000 0.938 387 K CB -0.633 31.845 32.500 -0.038 0.000 0.718 387 K HN 0.409 nan 8.250 nan 0.000 0.442 388 S N 3.097 118.772 115.700 -0.041 0.000 3.551 388 S HA -0.091 4.379 4.470 -0.001 0.000 0.425 388 S C -2.097 172.500 174.600 -0.006 0.000 1.149 388 S CA -0.657 57.519 58.200 -0.040 0.000 0.912 388 S CB -0.823 62.360 63.200 -0.029 0.000 0.641 388 S HN 0.234 nan 8.310 nan 0.000 0.481 389 P HA 0.026 nan 4.420 nan 0.000 0.271 389 P C -0.636 176.727 177.300 0.105 0.000 1.212 389 P CA 0.026 63.165 63.100 0.065 0.000 0.788 389 P CB 0.241 31.989 31.700 0.081 0.000 0.865 390 K N 1.696 122.153 120.400 0.094 0.000 2.473 390 K HA 0.512 4.832 4.320 -0.001 0.000 0.246 390 K C -0.706 175.954 176.600 0.100 0.000 1.011 390 K CA -0.720 55.586 56.287 0.032 0.000 0.984 390 K CB 0.167 32.673 32.500 0.010 0.000 1.250 390 K HN 0.337 nan 8.250 nan 0.000 0.454 391 F N 0.447 120.391 119.950 -0.009 0.000 2.467 391 F HA 0.777 5.304 4.527 -0.001 0.000 0.336 391 F C -0.787 174.970 175.800 -0.071 0.000 1.123 391 F CA -1.383 56.598 58.000 -0.032 0.000 0.964 391 F CB 1.673 40.653 39.000 -0.034 0.000 1.136 391 F HN 0.447 nan 8.300 nan 0.000 0.447 392 A N 5.577 128.365 122.820 -0.054 0.000 2.285 392 A HA 0.714 5.034 4.320 -0.001 0.000 0.310 392 A C -0.548 176.890 177.584 -0.243 0.000 1.266 392 A CA -0.695 51.169 52.037 -0.290 0.000 0.832 392 A CB 0.072 18.866 19.000 -0.343 0.000 1.163 392 A HN 0.909 nan 8.150 nan 0.000 0.499 393 I N 0.129 120.484 120.570 -0.358 0.000 2.713 393 I HA 0.805 4.975 4.170 -0.001 0.000 0.300 393 I C 0.196 176.192 176.117 -0.201 0.000 1.009 393 I CA -0.592 60.602 61.300 -0.176 0.000 1.305 393 I CB 0.885 38.840 38.000 -0.075 0.000 1.430 393 I HN 0.719 nan 8.210 nan 0.000 0.546 394 R N 3.372 123.844 120.500 -0.047 0.000 2.740 394 R HA 0.587 4.926 4.340 -0.001 0.000 0.273 394 R C -1.721 174.692 176.300 0.189 0.000 0.998 394 R CA -0.575 55.521 56.100 -0.007 0.000 0.900 394 R CB 1.494 31.687 30.300 -0.178 0.000 1.223 394 R HN 1.051 nan 8.270 nan 0.000 0.466 395 H N -0.363 118.749 119.070 0.070 0.000 3.037 395 H HA 0.295 4.851 4.556 -0.001 0.000 0.355 395 H C -1.224 174.236 175.328 0.220 0.000 1.263 395 H CA -0.424 55.715 56.048 0.151 0.000 1.129 395 H CB 1.352 31.233 29.762 0.199 0.000 1.861 395 H HN 0.743 nan 8.280 nan 0.000 0.546 396 T N -1.718 112.950 114.554 0.189 0.000 2.828 396 T HA 0.430 4.780 4.350 -0.001 0.000 0.290 396 T C 1.668 176.384 174.700 0.028 0.000 1.019 396 T CA -0.005 62.162 62.100 0.112 0.000 1.031 396 T CB 0.925 69.859 68.868 0.111 0.000 1.001 396 T HN 0.798 nan 8.240 nan 0.000 0.531 397 A N 1.495 124.324 122.820 0.015 0.000 1.903 397 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 397 A C 2.463 180.056 177.584 0.016 0.000 1.191 397 A CA 2.436 54.468 52.037 -0.009 0.000 0.638 397 A CB -2.014 16.978 19.000 -0.013 0.000 0.823 397 A HN 0.960 nan 8.150 nan 0.000 0.451 398 T N -0.851 113.725 114.554 0.036 0.000 2.918 398 T HA 0.162 4.511 4.350 -0.001 0.000 0.271 398 T C 1.378 176.124 174.700 0.077 0.000 1.104 398 T CA 1.780 63.904 62.100 0.039 0.000 1.114 398 T CB -0.558 68.334 68.868 0.041 0.000 0.855 398 T HN 1.766 nan 8.240 nan 0.000 0.518 399 G N 1.142 110.051 108.800 0.182 0.000 2.141 399 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.195 399 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.195 399 G C -0.131 174.941 174.900 0.286 0.000 1.012 399 G CA -0.347 44.948 45.100 0.324 0.000 0.696 399 G HN 0.597 nan 8.290 nan 0.000 0.508 400 I N 1.917 122.652 120.570 0.274 0.000 2.404 400 I HA 0.516 4.685 4.170 -0.001 0.000 0.293 400 I C 0.963 177.227 176.117 0.245 0.000 0.992 400 I CA -1.620 59.800 61.300 0.200 0.000 1.149 400 I CB 1.558 39.636 38.000 0.129 0.000 1.315 400 I HN 0.166 nan 8.210 nan 0.000 0.446 401 I N 2.742 123.428 120.570 0.193 0.000 2.471 401 I HA 0.253 4.423 4.170 -0.001 0.000 0.286 401 I C 0.845 177.019 176.117 0.095 0.000 1.079 401 I CA 0.269 61.670 61.300 0.169 0.000 1.398 401 I CB 0.929 38.998 38.000 0.116 0.000 1.403 401 I HN 0.843 nan 8.210 nan 0.000 0.530 402 S N 5.810 121.538 115.700 0.046 0.000 2.289 402 S HA 0.127 4.596 4.470 -0.001 0.000 0.193 402 S C 0.818 175.339 174.600 -0.131 0.000 1.002 402 S CA -0.033 58.101 58.200 -0.110 0.000 0.951 402 S CB -0.354 62.697 63.200 -0.248 0.000 0.920 402 S HN 0.775 nan 8.310 nan 0.000 0.502 403 H N 0.197 119.305 119.070 0.062 0.000 2.508 403 H HA 0.738 5.294 4.556 -0.001 0.000 0.358 403 H C -0.842 174.499 175.328 0.021 0.000 1.212 403 H CA -0.334 55.737 56.048 0.038 0.000 1.356 403 H CB 1.309 31.082 29.762 0.019 0.000 1.525 403 H HN 0.337 nan 8.280 nan 0.000 0.578 404 V N 2.970 122.979 119.914 0.158 0.000 2.671 404 V HA 0.039 4.159 4.120 -0.001 0.000 0.292 404 V C -0.626 175.519 176.094 0.085 0.000 1.115 404 V CA -0.818 61.538 62.300 0.094 0.000 0.918 404 V CB 1.373 33.243 31.823 0.079 0.000 1.036 404 V HN 0.771 nan 8.190 nan 0.000 0.445 405 D N 3.168 123.612 120.400 0.073 0.000 2.438 405 D HA -0.068 4.572 4.640 -0.001 0.000 0.230 405 D C 1.082 177.420 176.300 0.062 0.000 1.248 405 D CA 1.042 55.085 54.000 0.071 0.000 0.883 405 D CB 1.155 42.018 40.800 0.106 0.000 1.233 405 D HN 0.595 nan 8.370 nan 0.000 0.500 406 S N 0.137 115.867 115.700 0.050 0.000 2.439 406 S HA 0.020 4.490 4.470 -0.001 0.000 0.224 406 S C 1.778 176.375 174.600 -0.004 0.000 1.029 406 S CA 0.647 58.867 58.200 0.034 0.000 0.946 406 S CB 0.018 63.242 63.200 0.040 0.000 0.797 406 S HN 0.537 nan 8.310 nan 0.000 0.504 407 A N 0.697 123.528 122.820 0.019 0.000 2.245 407 A HA 0.130 4.449 4.320 -0.001 0.000 0.217 407 A C 1.856 179.341 177.584 -0.164 0.000 1.171 407 A CA 1.527 53.567 52.037 0.005 0.000 0.688 407 A CB -0.641 18.425 19.000 0.110 0.000 0.781 407 A HN 0.611 nan 8.150 nan 0.000 0.479 408 A N -1.281 121.382 122.820 -0.263 0.000 2.303 408 A HA 0.382 4.701 4.320 -0.001 0.000 0.217 408 A C 1.617 178.912 177.584 -0.480 0.000 1.205 408 A CA 0.737 52.313 52.037 -0.768 0.000 0.875 408 A CB 0.025 18.745 19.000 -0.467 0.000 0.910 408 A HN 0.329 nan 8.150 nan 0.000 0.501 409 V N -0.489 119.299 119.914 -0.210 0.000 3.129 409 V HA -0.031 4.089 4.120 -0.001 0.000 0.259 409 V C 2.213 178.264 176.094 -0.072 0.000 1.116 409 V CA 1.900 64.154 62.300 -0.076 0.000 1.127 409 V CB 0.156 32.020 31.823 0.067 0.000 0.742 409 V HN 0.540 nan 8.190 nan 0.000 0.474 410 S N -0.464 115.153 115.700 -0.139 0.000 2.556 410 S HA 0.375 4.844 4.470 -0.001 0.000 0.216 410 S C 1.422 175.891 174.600 -0.218 0.000 0.970 410 S CA 0.631 58.772 58.200 -0.099 0.000 0.912 410 S CB 0.257 63.421 63.200 -0.060 0.000 0.790 410 S HN 0.581 nan 8.310 nan 0.000 0.504 411 A N 0.058 122.684 122.820 -0.323 0.000 2.628 411 A HA 0.571 4.891 4.320 -0.001 0.000 0.267 411 A C 0.828 178.252 177.584 -0.267 0.000 1.159 411 A CA -0.189 51.763 52.037 -0.142 0.000 0.972 411 A CB 0.335 19.191 19.000 -0.240 0.000 1.211 411 A HN 0.475 nan 8.150 nan 0.000 0.576 412 L N -1.740 119.192 121.223 -0.486 0.000 3.360 412 L HA 0.253 4.593 4.340 -0.001 0.000 0.303 412 L C 1.473 177.930 176.870 -0.690 0.000 1.218 412 L CA 0.451 54.959 54.840 -0.554 0.000 1.059 412 L CB 0.651 42.420 42.059 -0.483 0.000 1.468 412 L HN 0.499 nan 8.230 nan 0.000 0.614 413 G N 0.649 109.001 108.800 -0.747 0.000 2.269 413 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.277 413 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.277 413 G C -0.311 174.378 174.900 -0.352 0.000 1.008 413 G CA 0.545 45.089 45.100 -0.926 0.000 0.774 413 G HN 0.298 nan 8.290 nan 0.000 0.511 414 Y N -0.813 119.411 120.300 -0.127 0.000 2.388 414 Y HA 0.578 5.128 4.550 -0.001 0.000 0.328 414 Y C 0.540 176.461 175.900 0.034 0.000 0.963 414 Y CA -1.737 56.349 58.100 -0.024 0.000 1.240 414 Y CB 1.068 39.475 38.460 -0.089 0.000 1.118 414 Y HN 0.061 nan 8.280 nan 0.000 0.484 415 L N 7.133 128.522 121.223 0.277 0.000 2.455 415 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 415 L C -1.270 175.700 176.870 0.168 0.000 1.174 415 L CA -0.937 54.028 54.840 0.209 0.000 0.869 415 L CB 0.202 42.388 42.059 0.211 0.000 1.130 415 L HN 0.407 nan 8.230 nan 0.000 0.474 416 P HA -0.353 nan 4.420 nan 0.000 0.221 416 P C 1.344 178.702 177.300 0.096 0.000 1.107 416 P CA 1.899 65.063 63.100 0.107 0.000 0.986 416 P CB -0.132 31.636 31.700 0.113 0.000 0.774 417 Q N -0.532 119.333 119.800 0.109 0.000 2.344 417 Q HA -0.264 4.076 4.340 -0.001 0.000 0.212 417 Q C 1.246 177.293 176.000 0.078 0.000 0.991 417 Q CA 2.343 58.202 55.803 0.092 0.000 0.897 417 Q CB -1.550 27.250 28.738 0.104 0.000 0.915 417 Q HN 0.332 nan 8.270 nan 0.000 0.438 418 D N 0.440 120.892 120.400 0.087 0.000 2.117 418 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 418 D C 1.432 177.737 176.300 0.009 0.000 0.987 418 D CA 1.014 55.054 54.000 0.066 0.000 0.829 418 D CB 0.059 40.940 40.800 0.136 0.000 0.961 418 D HN 0.165 nan 8.370 nan 0.000 0.460 419 L N 0.151 121.364 121.223 -0.016 0.000 2.378 419 L HA 0.243 4.583 4.340 -0.001 0.000 0.195 419 L C 1.092 177.991 176.870 0.049 0.000 1.287 419 L CA -0.080 54.752 54.840 -0.015 0.000 1.364 419 L CB -1.076 40.924 42.059 -0.097 0.000 1.310 419 L HN 0.028 nan 8.230 nan 0.000 0.732 420 I N 1.161 121.762 120.570 0.051 0.000 2.729 420 I HA -0.256 3.914 4.170 -0.001 0.000 0.128 420 I C 0.643 176.795 176.117 0.059 0.000 0.883 420 I CA 1.096 62.431 61.300 0.059 0.000 2.783 420 I CB -0.907 37.130 38.000 0.062 0.000 0.551 420 I HN 0.662 nan 8.210 nan 0.000 0.353 421 G N 4.843 113.686 108.800 0.070 0.000 2.902 421 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.215 421 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.215 421 G C 0.205 175.149 174.900 0.074 0.000 0.976 421 G CA 0.063 45.201 45.100 0.064 0.000 0.794 421 G HN 0.670 nan 8.290 nan 0.000 0.557 422 R N 0.458 121.018 120.500 0.100 0.000 2.730 422 R HA 0.759 5.099 4.340 -0.001 0.000 0.228 422 R C -0.201 176.177 176.300 0.130 0.000 1.312 422 R CA 0.067 56.230 56.100 0.103 0.000 1.093 422 R CB 1.090 31.464 30.300 0.123 0.000 1.583 422 R HN 0.087 nan 8.270 nan 0.000 0.535 423 S N 0.938 116.693 115.700 0.092 0.000 2.410 423 S HA 0.129 4.599 4.470 -0.001 0.000 0.304 423 S C 1.200 175.900 174.600 0.168 0.000 1.095 423 S CA -0.633 57.623 58.200 0.093 0.000 1.089 423 S CB 0.627 63.838 63.200 0.018 0.000 0.968 423 S HN 0.540 nan 8.310 nan 0.000 0.480 424 I N 6.423 127.121 120.570 0.213 0.000 2.300 424 I HA -0.179 3.990 4.170 -0.001 0.000 0.252 424 I C 1.737 178.099 176.117 0.408 0.000 1.119 424 I CA 1.907 63.388 61.300 0.301 0.000 1.384 424 I CB -0.197 37.794 38.000 -0.015 0.000 1.062 424 I HN 0.678 nan 8.210 nan 0.000 0.426 425 M N -0.574 119.130 119.600 0.174 0.000 2.374 425 M HA -0.168 4.312 4.480 -0.001 0.000 0.264 425 M C 1.956 178.312 176.300 0.094 0.000 1.067 425 M CA 1.170 56.505 55.300 0.057 0.000 1.103 425 M CB -1.525 31.011 32.600 -0.106 0.000 1.402 425 M HN 0.347 nan 8.290 nan 0.000 0.444 426 D N 0.062 120.444 120.400 -0.030 0.000 2.182 426 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 426 D C 1.705 177.815 176.300 -0.317 0.000 0.986 426 D CA 1.250 55.099 54.000 -0.252 0.000 0.847 426 D CB 0.111 40.620 40.800 -0.485 0.000 0.942 426 D HN 0.320 nan 8.370 nan 0.000 0.467 427 F N -0.102 119.935 119.950 0.145 0.000 2.123 427 F HA -0.019 4.508 4.527 -0.001 0.000 0.289 427 F C 0.875 176.794 175.800 0.198 0.000 1.099 427 F CA -0.059 58.008 58.000 0.112 0.000 1.234 427 F CB -1.033 37.877 39.000 -0.151 0.000 1.034 427 F HN -0.193 nan 8.300 nan 0.000 0.479 428 Y N 0.701 121.086 120.300 0.142 0.000 3.137 428 Y HA -0.174 4.375 4.550 -0.001 0.000 0.348 428 Y C 0.665 176.735 175.900 0.284 0.000 1.275 428 Y CA 0.005 58.223 58.100 0.197 0.000 1.516 428 Y CB -0.609 37.907 38.460 0.094 0.000 1.268 428 Y HN 0.068 nan 8.280 nan 0.000 0.644 429 H N 2.625 121.871 119.070 0.293 0.000 2.690 429 H HA 0.119 4.675 4.556 -0.001 0.000 0.314 429 H C 1.010 176.321 175.328 -0.028 0.000 1.069 429 H CA -0.416 55.614 56.048 -0.030 0.000 1.436 429 H CB 0.408 29.941 29.762 -0.383 0.000 1.462 429 H HN 0.712 nan 8.280 nan 0.000 0.511 430 H N 2.310 121.193 119.070 -0.312 0.000 2.289 430 H HA -0.164 4.391 4.556 -0.001 0.000 0.294 430 H C 0.875 176.063 175.328 -0.234 0.000 1.095 430 H CA 1.911 57.816 56.048 -0.238 0.000 1.256 430 H CB -0.427 29.202 29.762 -0.221 0.000 1.359 430 H HN 0.736 nan 8.280 nan 0.000 0.487 431 E N 0.462 120.640 120.200 -0.036 0.000 2.453 431 E HA -0.099 4.251 4.350 -0.001 0.000 0.207 431 E C 0.263 176.900 176.600 0.062 0.000 1.212 431 E CA 0.643 57.095 56.400 0.087 0.000 0.959 431 E CB -0.047 29.704 29.700 0.086 0.000 0.957 431 E HN 0.605 nan 8.360 nan 0.000 0.540 432 D N -1.272 119.161 120.400 0.055 0.000 2.272 432 D HA 0.010 4.649 4.640 -0.001 0.000 0.308 432 D C 1.677 178.027 176.300 0.084 0.000 1.104 432 D CA -0.015 54.049 54.000 0.106 0.000 0.939 432 D CB 0.159 41.075 40.800 0.192 0.000 1.733 432 D HN 0.103 nan 8.370 nan 0.000 0.517 433 L N -0.166 121.096 121.223 0.064 0.000 2.447 433 L HA 0.020 4.360 4.340 -0.001 0.000 0.225 433 L C 1.333 178.186 176.870 -0.028 0.000 1.148 433 L CA 1.137 55.971 54.840 -0.010 0.000 0.808 433 L CB -0.808 41.212 42.059 -0.065 0.000 0.928 433 L HN -0.143 nan 8.230 nan 0.000 0.448 434 S N 0.720 116.418 115.700 -0.004 0.000 2.461 434 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 434 S C 1.833 176.430 174.600 -0.006 0.000 1.005 434 S CA 1.186 59.379 58.200 -0.012 0.000 0.942 434 S CB 0.120 63.318 63.200 -0.003 0.000 0.776 434 S HN 0.620 nan 8.310 nan 0.000 0.514 435 V N -2.389 117.532 119.914 0.011 0.000 3.605 435 V HA 0.360 4.480 4.120 -0.001 0.000 0.284 435 V C 1.586 177.687 176.094 0.012 0.000 1.386 435 V CA 0.155 62.465 62.300 0.017 0.000 1.053 435 V CB -0.083 31.763 31.823 0.037 0.000 0.857 435 V HN 0.275 nan 8.190 nan 0.000 0.436 436 M N 1.286 120.889 119.600 0.005 0.000 2.160 436 M HA 0.141 4.621 4.480 -0.001 0.000 0.264 436 M C 2.068 178.349 176.300 -0.031 0.000 1.073 436 M CA 2.251 57.541 55.300 -0.016 0.000 1.142 436 M CB -0.578 31.999 32.600 -0.038 0.000 1.358 436 M HN 0.400 nan 8.290 nan 0.000 0.422 437 K N 0.134 120.511 120.400 -0.039 0.000 2.001 437 K HA -0.325 3.995 4.320 -0.001 0.000 0.223 437 K C 1.992 178.575 176.600 -0.028 0.000 1.055 437 K CA 2.501 58.765 56.287 -0.038 0.000 0.965 437 K CB -0.663 31.802 32.500 -0.058 0.000 0.730 437 K HN 0.518 nan 8.250 nan 0.000 0.449 438 E N -0.700 119.478 120.200 -0.036 0.000 2.233 438 E HA -0.216 4.134 4.350 -0.001 0.000 0.199 438 E C 1.514 178.071 176.600 -0.072 0.000 1.004 438 E CA 1.827 58.202 56.400 -0.041 0.000 0.819 438 E CB 0.008 29.693 29.700 -0.025 0.000 0.738 438 E HN 0.472 nan 8.360 nan 0.000 0.478 439 T N -0.621 113.868 114.554 -0.108 0.000 2.770 439 T HA -0.113 4.236 4.350 -0.001 0.000 0.263 439 T C 1.335 175.787 174.700 -0.413 0.000 1.039 439 T CA 1.115 63.074 62.100 -0.236 0.000 1.142 439 T CB -0.423 68.284 68.868 -0.268 0.000 0.868 439 T HN 0.304 nan 8.240 nan 0.000 0.435 440 Y N 1.612 121.665 120.300 -0.413 0.000 2.145 440 Y HA -0.142 4.408 4.550 -0.001 0.000 0.286 440 Y C 2.721 178.460 175.900 -0.267 0.000 1.145 440 Y CA 1.392 59.239 58.100 -0.421 0.000 1.148 440 Y CB -0.066 38.221 38.460 -0.288 0.000 0.981 440 Y HN 0.245 nan 8.280 nan 0.000 0.507 441 E N -0.472 119.722 120.200 -0.011 0.000 2.035 441 E HA -0.257 4.092 4.350 -0.001 0.000 0.204 441 E C 1.890 178.452 176.600 -0.063 0.000 1.025 441 E CA 2.322 58.702 56.400 -0.034 0.000 0.835 441 E CB -0.361 29.314 29.700 -0.042 0.000 0.764 441 E HN 0.397 nan 8.360 nan 0.000 0.457 442 T N 0.547 115.045 114.554 -0.093 0.000 3.003 442 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 442 T C 1.551 176.198 174.700 -0.088 0.000 1.153 442 T CA 0.696 62.740 62.100 -0.094 0.000 1.089 442 T CB -0.143 68.676 68.868 -0.082 0.000 0.838 442 T HN 0.012 nan 8.240 nan 0.000 0.562 443 V N 0.214 120.062 119.914 -0.109 0.000 3.608 443 V HA 0.108 4.227 4.120 -0.001 0.000 0.269 443 V C 1.542 177.646 176.094 0.016 0.000 1.245 443 V CA 0.575 62.847 62.300 -0.046 0.000 1.138 443 V CB -0.416 31.352 31.823 -0.091 0.000 0.841 443 V HN 0.412 nan 8.190 nan 0.000 0.451 444 M N -0.601 118.995 119.600 -0.006 0.000 2.544 444 M HA 0.136 4.616 4.480 -0.001 0.000 0.251 444 M C 2.137 178.427 176.300 -0.016 0.000 1.189 444 M CA 1.072 56.372 55.300 -0.000 0.000 1.218 444 M CB -1.344 31.249 32.600 -0.011 0.000 1.259 444 M HN 0.111 nan 8.290 nan 0.000 0.495 445 K N 1.237 121.614 120.400 -0.037 0.000 2.077 445 K HA -0.219 4.100 4.320 -0.001 0.000 0.213 445 K C 1.828 178.395 176.600 -0.056 0.000 1.051 445 K CA 1.690 57.945 56.287 -0.054 0.000 0.929 445 K CB -0.163 32.293 32.500 -0.073 0.000 0.715 445 K HN 0.134 nan 8.250 nan 0.000 0.451 446 K N -0.541 119.828 120.400 -0.052 0.000 2.186 446 K HA 0.000 4.320 4.320 -0.001 0.000 0.202 446 K C 1.976 178.587 176.600 0.018 0.000 1.052 446 K CA 1.047 57.312 56.287 -0.036 0.000 0.965 446 K CB -0.311 32.178 32.500 -0.018 0.000 0.746 446 K HN 0.383 nan 8.250 nan 0.000 0.457 447 G N 1.071 109.892 108.800 0.034 0.000 2.882 447 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.206 447 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.206 447 G C 1.139 176.060 174.900 0.035 0.000 1.155 447 G CA 0.031 45.169 45.100 0.063 0.000 0.800 447 G HN 0.365 nan 8.290 nan 0.000 0.524 448 Q N -0.241 119.563 119.800 0.007 0.000 2.424 448 Q HA 0.064 4.403 4.340 -0.001 0.000 0.204 448 Q C 0.457 176.451 176.000 -0.010 0.000 0.933 448 Q CA 0.325 56.121 55.803 -0.013 0.000 0.929 448 Q CB 0.276 28.997 28.738 -0.028 0.000 1.037 448 Q HN 0.370 nan 8.270 nan 0.000 0.511 449 T N -0.483 114.076 114.554 0.008 0.000 2.912 449 T HA 0.413 4.762 4.350 -0.001 0.000 0.280 449 T C 0.475 175.197 174.700 0.036 0.000 0.989 449 T CA -0.059 62.048 62.100 0.013 0.000 0.995 449 T CB 1.446 70.324 68.868 0.017 0.000 1.077 449 T HN 0.160 nan 8.240 nan 0.000 0.531 450 A N 0.353 123.192 122.820 0.032 0.000 2.207 450 A HA 0.450 4.770 4.320 -0.001 0.000 0.205 450 A C 1.323 178.951 177.584 0.074 0.000 1.310 450 A CA 0.415 52.480 52.037 0.047 0.000 0.926 450 A CB -1.355 17.662 19.000 0.029 0.000 0.778 450 A HN 1.483 nan 8.150 nan 0.000 0.497 451 G N -1.961 106.894 108.800 0.093 0.000 2.565 451 G HA2 0.349 4.308 3.960 -0.001 0.000 0.156 451 G HA3 0.349 4.308 3.960 -0.001 0.000 0.156 451 G C -0.049 174.919 174.900 0.113 0.000 1.074 451 G CA -0.189 44.980 45.100 0.115 0.000 0.804 451 G HN 1.329 nan 8.290 nan 0.000 0.496 452 A N 0.348 123.237 122.820 0.116 0.000 2.340 452 A HA 0.870 5.190 4.320 -0.001 0.000 0.268 452 A C 0.873 178.564 177.584 0.179 0.000 1.100 452 A CA 0.431 52.544 52.037 0.127 0.000 0.803 452 A CB 0.775 19.832 19.000 0.095 0.000 1.043 452 A HN 1.994 nan 8.150 nan 0.000 0.488 453 S N 0.992 116.816 115.700 0.207 0.000 2.774 453 S HA 0.643 5.113 4.470 -0.001 0.000 0.297 453 S C -1.198 173.594 174.600 0.320 0.000 1.143 453 S CA -0.354 57.991 58.200 0.242 0.000 1.090 453 S CB 0.407 63.703 63.200 0.160 0.000 1.019 453 S HN 0.535 nan 8.310 nan 0.000 0.482 454 F N 3.261 123.295 119.950 0.141 0.000 2.445 454 F HA 0.432 4.959 4.527 -0.001 0.000 0.348 454 F C 0.469 176.381 175.800 0.186 0.000 1.125 454 F CA -1.377 56.694 58.000 0.119 0.000 0.983 454 F CB 1.067 40.111 39.000 0.073 0.000 1.198 454 F HN 0.909 nan 8.300 nan 0.000 0.436 455 C N 5.495 124.766 119.300 -0.047 0.000 2.592 455 C HA 0.338 4.798 4.460 -0.001 0.000 0.408 455 C C 1.036 176.084 174.990 0.097 0.000 1.436 455 C CA 0.040 59.081 59.018 0.039 0.000 1.595 455 C CB -1.286 26.401 27.740 -0.087 0.000 2.487 455 C HN 0.903 nan 8.230 nan 0.000 0.610 456 S N 4.354 120.241 115.700 0.311 0.000 2.617 456 S HA 0.396 4.866 4.470 -0.001 0.000 0.259 456 S C -0.271 174.430 174.600 0.169 0.000 1.301 456 S CA 0.077 58.476 58.200 0.332 0.000 0.984 456 S CB 0.518 64.150 63.200 0.721 0.000 0.954 456 S HN 0.838 nan 8.310 nan 0.000 0.572 457 K N 1.842 122.337 120.400 0.159 0.000 2.164 457 K HA 0.540 4.860 4.320 -0.001 0.000 0.258 457 K C -2.525 174.105 176.600 0.049 0.000 0.951 457 K CA -2.331 53.984 56.287 0.048 0.000 0.844 457 K CB 1.126 33.647 32.500 0.035 0.000 1.099 457 K HN 0.460 nan 8.250 nan 0.000 0.435 458 P HA -0.155 nan 4.420 nan 0.000 0.260 458 P C -1.214 176.073 177.300 -0.021 0.000 1.147 458 P CA 0.613 63.557 63.100 -0.259 0.000 0.758 458 P CB -0.211 31.104 31.700 -0.642 0.000 0.744 459 Y N 2.303 122.584 120.300 -0.033 0.000 2.386 459 Y HA 0.478 5.027 4.550 -0.001 0.000 0.334 459 Y C 0.367 176.318 175.900 0.086 0.000 1.002 459 Y CA -1.862 56.269 58.100 0.052 0.000 1.068 459 Y CB 1.191 39.727 38.460 0.127 0.000 1.203 459 Y HN 0.298 nan 8.280 nan 0.000 0.443 460 R N 3.287 123.958 120.500 0.285 0.000 2.873 460 R HA 0.266 4.606 4.340 -0.001 0.000 0.267 460 R C -1.200 175.398 176.300 0.497 0.000 1.009 460 R CA 0.054 56.320 56.100 0.277 0.000 1.152 460 R CB 0.344 30.710 30.300 0.110 0.000 1.047 460 R HN 1.014 nan 8.270 nan 0.000 0.470 461 F N 0.761 120.917 119.950 0.343 0.000 2.656 461 F HA 0.190 4.717 4.527 -0.001 0.000 0.326 461 F C -1.469 174.416 175.800 0.142 0.000 1.109 461 F CA -1.530 56.629 58.000 0.265 0.000 1.086 461 F CB 1.214 40.223 39.000 0.015 0.000 1.324 461 F HN 0.522 nan 8.300 nan 0.000 0.511 462 L N 5.700 127.279 121.223 0.593 0.000 2.326 462 L HA 0.562 4.902 4.340 -0.001 0.000 0.278 462 L C -0.598 176.268 176.870 -0.006 0.000 1.092 462 L CA -0.425 54.287 54.840 -0.212 0.000 0.810 462 L CB 0.474 42.201 42.059 -0.553 0.000 1.153 462 L HN 0.424 nan 8.230 nan 0.000 0.439 463 I N 1.892 122.283 120.570 -0.299 0.000 3.846 463 I HA 0.186 4.356 4.170 -0.001 0.000 0.233 463 I C 1.494 177.257 176.117 -0.590 0.000 1.435 463 I CA -0.249 60.763 61.300 -0.479 0.000 0.795 463 I CB 0.084 37.766 38.000 -0.529 0.000 1.760 463 I HN 0.942 nan 8.210 nan 0.000 0.818 464 Q N 1.755 121.029 119.800 -0.877 0.000 2.137 464 Q HA -0.126 4.213 4.340 -0.001 0.000 0.198 464 Q C 1.336 177.171 176.000 -0.276 0.000 0.960 464 Q CA 1.932 57.301 55.803 -0.723 0.000 0.847 464 Q CB -0.600 27.725 28.738 -0.690 0.000 0.915 464 Q HN 0.745 nan 8.270 nan 0.000 0.448 465 N N -1.652 116.883 118.700 -0.274 0.000 2.515 465 N HA 0.075 4.814 4.740 -0.001 0.000 0.185 465 N C 1.034 176.471 175.510 -0.122 0.000 1.109 465 N CA 0.469 53.425 53.050 -0.157 0.000 0.903 465 N CB 0.232 38.619 38.487 -0.167 0.000 0.969 465 N HN 0.389 nan 8.380 nan 0.000 0.450 466 G N 0.116 108.821 108.800 -0.158 0.000 2.254 466 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.225 466 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.225 466 G C 0.453 175.209 174.900 -0.241 0.000 1.003 466 G CA 0.062 45.080 45.100 -0.137 0.000 0.622 466 G HN 0.454 nan 8.290 nan 0.000 0.507 467 C N -0.189 118.979 119.300 -0.220 0.000 2.779 467 C HA 0.523 4.983 4.460 -0.001 0.000 0.334 467 C C 0.443 175.233 174.990 -0.333 0.000 1.406 467 C CA 0.216 59.128 59.018 -0.177 0.000 2.281 467 C CB -0.443 27.196 27.740 -0.168 0.000 2.437 467 C HN 0.384 nan 8.230 nan 0.000 0.748 468 Y N -0.487 119.753 120.300 -0.099 0.000 2.338 468 Y HA 0.498 5.048 4.550 -0.001 0.000 0.333 468 Y C 0.374 176.216 175.900 -0.097 0.000 0.968 468 Y CA -0.519 57.537 58.100 -0.073 0.000 1.123 468 Y CB 1.168 39.564 38.460 -0.105 0.000 1.165 468 Y HN 0.574 nan 8.280 nan 0.000 0.452 469 V N 1.746 121.663 119.914 0.005 0.000 3.109 469 V HA 0.616 4.736 4.120 -0.001 0.000 0.317 469 V C -0.873 175.242 176.094 0.035 0.000 1.074 469 V CA -0.985 61.291 62.300 -0.039 0.000 1.033 469 V CB 1.742 33.471 31.823 -0.156 0.000 1.111 469 V HN 0.457 nan 8.190 nan 0.000 0.458 470 L N 3.298 124.553 121.223 0.054 0.000 2.316 470 L HA 0.516 4.855 4.340 -0.001 0.000 0.280 470 L C -0.333 176.490 176.870 -0.077 0.000 1.006 470 L CA -0.507 54.334 54.840 0.002 0.000 0.836 470 L CB 1.055 43.181 42.059 0.112 0.000 1.221 470 L HN 0.546 nan 8.230 nan 0.000 0.418 471 L N 2.392 123.396 121.223 -0.364 0.000 2.399 471 L HA 0.311 4.650 4.340 -0.001 0.000 0.266 471 L C 0.840 177.481 176.870 -0.383 0.000 1.114 471 L CA 0.057 54.644 54.840 -0.423 0.000 0.804 471 L CB 1.051 42.650 42.059 -0.768 0.000 1.146 471 L HN 0.692 nan 8.230 nan 0.000 0.451 472 E N 0.759 120.818 120.200 -0.235 0.000 2.674 472 E HA 0.138 4.488 4.350 -0.001 0.000 0.240 472 E C -0.665 175.846 176.600 -0.148 0.000 1.213 472 E CA -0.301 56.004 56.400 -0.159 0.000 1.357 472 E CB 0.272 29.950 29.700 -0.037 0.000 1.467 472 E HN 0.592 nan 8.360 nan 0.000 0.448 473 T N 1.641 116.071 114.554 -0.206 0.000 2.902 473 T HA -0.028 4.321 4.350 -0.001 0.000 0.301 473 T C -0.110 174.567 174.700 -0.039 0.000 1.012 473 T CA 0.384 62.379 62.100 -0.175 0.000 1.151 473 T CB 0.759 69.476 68.868 -0.251 0.000 0.946 473 T HN 0.377 nan 8.240 nan 0.000 0.542 474 E N 2.333 122.499 120.200 -0.056 0.000 2.199 474 E HA 0.388 4.737 4.350 -0.001 0.000 0.269 474 E C -1.113 175.555 176.600 0.114 0.000 0.899 474 E CA -0.834 55.630 56.400 0.107 0.000 0.772 474 E CB 0.974 30.723 29.700 0.081 0.000 1.155 474 E HN 0.546 nan 8.360 nan 0.000 0.408 475 W N 1.375 122.782 121.300 0.178 0.000 2.758 475 W HA 0.646 5.306 4.660 -0.001 0.000 0.355 475 W C -0.104 176.527 176.519 0.186 0.000 1.223 475 W CA -0.545 56.902 57.345 0.171 0.000 1.182 475 W CB 1.667 31.197 29.460 0.117 0.000 1.464 475 W HN 0.391 nan 8.180 nan 0.000 0.630 476 T N 0.180 114.997 114.554 0.438 0.000 3.247 476 T HA 0.434 4.784 4.350 -0.001 0.000 0.395 476 T C -1.231 173.647 174.700 0.296 0.000 1.772 476 T CA -0.576 61.715 62.100 0.320 0.000 1.117 476 T CB -0.090 68.956 68.868 0.297 0.000 1.626 476 T HN 0.696 nan 8.240 nan 0.000 0.481 477 S N 3.225 119.104 115.700 0.299 0.000 2.704 477 S HA 0.857 5.326 4.470 -0.001 0.000 0.296 477 S C -1.234 173.644 174.600 0.462 0.000 1.138 477 S CA -1.006 57.413 58.200 0.366 0.000 0.875 477 S CB 1.896 65.268 63.200 0.286 0.000 1.151 477 S HN 0.793 nan 8.310 nan 0.000 0.500 478 F N 2.136 122.287 119.950 0.336 0.000 2.434 478 F HA 0.557 5.084 4.527 -0.001 0.000 0.355 478 F C -0.652 175.159 175.800 0.018 0.000 1.115 478 F CA -1.125 56.969 58.000 0.156 0.000 1.010 478 F CB 1.135 40.158 39.000 0.039 0.000 1.234 478 F HN 0.647 nan 8.300 nan 0.000 0.439 479 V N 3.263 123.132 119.914 -0.076 0.000 2.383 479 V HA 0.304 4.424 4.120 -0.001 0.000 0.275 479 V C 0.159 175.939 176.094 -0.523 0.000 1.036 479 V CA -0.953 61.187 62.300 -0.266 0.000 0.889 479 V CB 1.114 32.881 31.823 -0.094 0.000 0.985 479 V HN 0.802 nan 8.190 nan 0.000 0.459 480 N N 6.143 124.477 118.700 -0.609 0.000 2.394 480 N HA 0.060 4.800 4.740 -0.001 0.000 0.277 480 N C -1.357 174.011 175.510 -0.237 0.000 1.346 480 N CA -1.096 51.650 53.050 -0.507 0.000 0.910 480 N CB 1.106 39.408 38.487 -0.307 0.000 1.201 480 N HN 0.468 nan 8.380 nan 0.000 0.488 481 P HA -0.184 nan 4.420 nan 0.000 0.222 481 P C 0.404 177.430 177.300 -0.457 0.000 1.155 481 P CA 1.961 64.909 63.100 -0.253 0.000 0.890 481 P CB 0.024 31.626 31.700 -0.164 0.000 0.790 482 W N -1.364 119.908 121.300 -0.046 0.000 2.780 482 W HA 0.095 4.755 4.660 -0.001 0.000 0.272 482 W C 2.611 179.100 176.519 -0.049 0.000 1.116 482 W CA 0.971 58.294 57.345 -0.037 0.000 1.600 482 W CB -1.503 27.942 29.460 -0.025 0.000 1.086 482 W HN -0.179 nan 8.180 nan 0.000 0.584 483 S N 1.162 116.951 115.700 0.149 0.000 2.584 483 S HA -0.113 4.357 4.470 -0.001 0.000 0.240 483 S C 1.146 175.741 174.600 -0.009 0.000 0.975 483 S CA 0.652 58.884 58.200 0.054 0.000 0.949 483 S CB -0.710 62.498 63.200 0.013 0.000 0.761 483 S HN 0.322 nan 8.310 nan 0.000 0.536 484 R N 0.805 121.278 120.500 -0.045 0.000 3.109 484 R HA -0.199 4.141 4.340 -0.001 0.000 0.241 484 R C -0.294 175.956 176.300 -0.083 0.000 0.882 484 R CA 1.010 57.059 56.100 -0.086 0.000 0.604 484 R CB -1.534 28.722 30.300 -0.072 0.000 1.040 484 R HN 0.733 nan 8.270 nan 0.000 0.480 485 K N 1.025 121.358 120.400 -0.111 0.000 2.340 485 K HA 0.334 4.654 4.320 -0.001 0.000 0.244 485 K C -0.915 175.601 176.600 -0.139 0.000 0.973 485 K CA -0.953 55.271 56.287 -0.104 0.000 0.828 485 K CB 1.044 33.489 32.500 -0.092 0.000 1.226 485 K HN 0.078 nan 8.250 nan 0.000 0.437 486 L N 3.649 124.817 121.223 -0.091 0.000 2.385 486 L HA 0.147 4.486 4.340 -0.001 0.000 0.285 486 L C 1.035 177.854 176.870 -0.084 0.000 1.125 486 L CA 0.592 55.393 54.840 -0.066 0.000 0.890 486 L CB 0.389 42.443 42.059 -0.010 0.000 1.251 486 L HN 0.892 nan 8.230 nan 0.000 0.445 487 E N 5.432 125.519 120.200 -0.189 0.000 2.028 487 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 487 E C -0.158 176.449 176.600 0.012 0.000 0.988 487 E CA 1.326 57.592 56.400 -0.223 0.000 0.799 487 E CB 0.225 29.591 29.700 -0.556 0.000 0.755 487 E HN 0.640 nan 8.360 nan 0.000 0.447 488 F N -2.535 117.442 119.950 0.045 0.000 2.741 488 F HA 0.536 5.062 4.527 -0.001 0.000 0.311 488 F C -1.280 174.566 175.800 0.077 0.000 1.149 488 F CA -1.675 56.354 58.000 0.049 0.000 0.930 488 F CB 1.041 40.105 39.000 0.106 0.000 1.312 488 F HN -0.357 nan 8.300 nan 0.000 0.450 489 V N 1.518 121.542 119.914 0.183 0.000 2.732 489 V HA 0.719 4.839 4.120 -0.001 0.000 0.310 489 V C -0.546 175.553 176.094 0.009 0.000 1.053 489 V CA -0.980 61.418 62.300 0.163 0.000 0.957 489 V CB 1.563 33.511 31.823 0.209 0.000 1.018 489 V HN 0.669 nan 8.190 nan 0.000 0.452 490 V N 1.754 121.676 119.914 0.015 0.000 2.525 490 V HA 0.739 4.859 4.120 -0.001 0.000 0.299 490 V C 0.456 176.394 176.094 -0.259 0.000 1.034 490 V CA -0.241 61.927 62.300 -0.220 0.000 0.863 490 V CB 1.748 33.389 31.823 -0.303 0.000 0.999 490 V HN 1.096 nan 8.190 nan 0.000 0.423 491 G N 1.946 110.469 108.800 -0.462 0.000 2.603 491 G HA2 0.476 4.436 3.960 -0.001 0.000 0.324 491 G HA3 0.476 4.436 3.960 -0.001 0.000 0.324 491 G C -0.518 173.995 174.900 -0.646 0.000 1.178 491 G CA -0.525 44.185 45.100 -0.651 0.000 1.023 491 G HN 0.870 nan 8.290 nan 0.000 0.482 492 H N 1.797 120.705 119.070 -0.271 0.000 3.460 492 H HA 0.069 4.625 4.556 -0.001 0.000 0.238 492 H C 0.408 175.616 175.328 -0.200 0.000 1.752 492 H CA 0.027 55.945 56.048 -0.216 0.000 1.503 492 H CB -0.680 29.004 29.762 -0.130 0.000 1.830 492 H HN 0.584 nan 8.280 nan 0.000 0.614 493 H N 2.665 121.486 119.070 -0.415 0.000 3.026 493 H HA 0.074 4.629 4.556 -0.001 0.000 0.289 493 H C 0.726 175.592 175.328 -0.770 0.000 1.022 493 H CA -0.416 55.261 56.048 -0.617 0.000 1.477 493 H CB 0.779 30.064 29.762 -0.795 0.000 1.510 493 H HN 0.396 nan 8.280 nan 0.000 0.535 494 R N 4.580 124.871 120.500 -0.349 0.000 2.360 494 R HA 0.193 4.532 4.340 -0.001 0.000 0.318 494 R C -0.945 175.251 176.300 -0.173 0.000 0.950 494 R CA -0.672 55.281 56.100 -0.244 0.000 0.837 494 R CB 1.213 31.449 30.300 -0.108 0.000 1.165 494 R HN 0.460 nan 8.270 nan 0.000 0.458 495 V N 6.010 125.884 119.914 -0.067 0.000 2.843 495 V HA 0.086 4.206 4.120 -0.001 0.000 0.305 495 V C 0.209 176.380 176.094 0.129 0.000 1.065 495 V CA 0.528 62.870 62.300 0.070 0.000 1.116 495 V CB 0.595 32.574 31.823 0.259 0.000 0.968 495 V HN 0.805 nan 8.190 nan 0.000 0.487 496 F N 3.683 123.611 119.950 -0.037 0.000 2.740 496 F HA 0.481 5.008 4.527 -0.001 0.000 0.304 496 F C 0.630 176.431 175.800 0.001 0.000 1.098 496 F CA 0.132 58.115 58.000 -0.029 0.000 1.258 496 F CB 0.464 39.430 39.000 -0.057 0.000 1.061 496 F HN 0.523 nan 8.300 nan 0.000 0.598 497 Q N 0.848 120.713 119.800 0.108 0.000 2.313 497 Q HA 0.360 4.700 4.340 -0.001 0.000 0.260 497 Q C -0.422 175.591 176.000 0.022 0.000 0.972 497 Q CA -0.349 55.443 55.803 -0.018 0.000 0.886 497 Q CB 2.119 30.869 28.738 0.020 0.000 1.373 497 Q HN 0.332 nan 8.270 nan 0.000 0.416 498 G N 2.643 111.450 108.800 0.011 0.000 2.653 498 G HA2 0.417 4.377 3.960 -0.001 0.000 0.265 498 G HA3 0.417 4.377 3.960 -0.001 0.000 0.265 498 G C -2.508 172.235 174.900 -0.261 0.000 1.237 498 G CA -0.675 44.305 45.100 -0.200 0.000 0.946 498 G HN 0.272 nan 8.290 nan 0.000 0.522 499 P HA 0.155 nan 4.420 nan 0.000 0.270 499 P C 0.581 177.790 177.300 -0.152 0.000 1.223 499 P CA -0.335 62.597 63.100 -0.279 0.000 0.785 499 P CB 0.867 32.346 31.700 -0.369 0.000 0.923 500 K N 1.502 121.843 120.400 -0.098 0.000 2.026 500 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 500 K C 0.732 177.298 176.600 -0.058 0.000 1.048 500 K CA 1.738 57.992 56.287 -0.055 0.000 0.929 500 K CB -0.401 32.082 32.500 -0.029 0.000 0.713 500 K HN 0.303 nan 8.250 nan 0.000 0.439 501 Q N 0.513 120.270 119.800 -0.073 0.000 2.347 501 Q HA 0.240 4.579 4.340 -0.001 0.000 0.262 501 Q C -1.032 174.913 176.000 -0.092 0.000 0.980 501 Q CA -0.519 55.246 55.803 -0.062 0.000 0.867 501 Q CB 1.125 29.834 28.738 -0.049 0.000 1.242 501 Q HN 0.404 nan 8.270 nan 0.000 0.453 502 C N 4.229 123.490 119.300 -0.064 0.000 2.633 502 C HA 0.407 4.867 4.460 -0.001 0.000 0.345 502 C C 0.502 175.464 174.990 -0.047 0.000 1.384 502 C CA 0.722 59.705 59.018 -0.058 0.000 2.418 502 C CB -0.149 27.593 27.740 0.002 0.000 2.425 502 C HN 1.110 nan 8.230 nan 0.000 0.705 503 N N 1.109 119.796 118.700 -0.021 0.000 2.929 503 N HA -0.138 4.601 4.740 -0.001 0.000 0.249 503 N C 0.410 175.882 175.510 -0.063 0.000 1.095 503 N CA 0.449 53.501 53.050 0.002 0.000 0.670 503 N CB -0.907 37.595 38.487 0.025 0.000 0.968 503 N HN 0.682 nan 8.380 nan 0.000 0.564 504 V N 1.074 120.874 119.914 -0.189 0.000 2.345 504 V HA -0.454 3.666 4.120 -0.001 0.000 0.235 504 V C 2.098 178.000 176.094 -0.321 0.000 0.972 504 V CA 3.030 65.091 62.300 -0.398 0.000 1.087 504 V CB -1.412 29.992 31.823 -0.698 0.000 0.765 504 V HN 0.453 nan 8.190 nan 0.000 0.522 505 F N 0.296 120.175 119.950 -0.120 0.000 2.390 505 F HA -0.297 4.230 4.527 -0.001 0.000 0.294 505 F C 1.729 177.489 175.800 -0.066 0.000 1.213 505 F CA 2.083 60.029 58.000 -0.089 0.000 1.338 505 F CB -1.402 37.568 39.000 -0.051 0.000 0.876 505 F HN 0.556 nan 8.300 nan 0.000 0.570 506 E N -0.515 119.792 120.200 0.178 0.000 3.740 506 E HA -0.219 4.131 4.350 -0.001 0.000 0.265 506 E C -0.338 176.302 176.600 0.068 0.000 1.532 506 E CA 1.050 57.501 56.400 0.084 0.000 2.339 506 E CB -1.004 28.712 29.700 0.027 0.000 2.063 506 E HN 0.707 nan 8.360 nan 0.000 0.441 507 A N -0.430 122.413 122.820 0.039 0.000 2.294 507 A HA 0.800 5.119 4.320 -0.001 0.000 0.330 507 A C -0.638 176.958 177.584 0.020 0.000 1.133 507 A CA 0.053 52.113 52.037 0.038 0.000 0.836 507 A CB 1.565 20.586 19.000 0.035 0.000 1.190 507 A HN 1.067 nan 8.150 nan 0.000 0.492 508 A N 2.772 125.610 122.820 0.030 0.000 2.277 508 A HA 0.677 4.997 4.320 -0.001 0.000 0.318 508 A C -1.627 175.976 177.584 0.032 0.000 1.339 508 A CA -1.138 50.914 52.037 0.025 0.000 0.875 508 A CB -0.399 18.626 19.000 0.043 0.000 1.158 508 A HN 0.764 nan 8.150 nan 0.000 0.514 509 P HA 0.717 nan 4.420 nan 0.000 0.328 509 P C -0.623 176.705 177.300 0.046 0.000 1.305 509 P CA -0.267 62.853 63.100 0.034 0.000 0.745 509 P CB 1.166 32.883 31.700 0.027 0.000 1.462 510 T N -1.615 112.969 114.554 0.051 0.000 3.767 510 T HA 0.362 4.712 4.350 -0.001 0.000 0.360 510 T C -0.594 174.144 174.700 0.065 0.000 1.181 510 T CA -0.473 61.666 62.100 0.065 0.000 1.110 510 T CB -0.511 68.395 68.868 0.064 0.000 1.201 510 T HN 0.433 nan 8.240 nan 0.000 0.474 511 C N 3.811 123.159 119.300 0.079 0.000 4.015 511 C HA 0.381 4.840 4.460 -0.001 0.000 0.323 511 C C -0.069 174.978 174.990 0.094 0.000 1.724 511 C CA -0.536 58.526 59.018 0.074 0.000 1.828 511 C CB -0.316 27.463 27.740 0.066 0.000 3.083 511 C HN 0.689 nan 8.230 nan 0.000 0.640 512 K N 2.460 122.933 120.400 0.123 0.000 2.264 512 K HA 0.686 5.006 4.320 -0.001 0.000 0.277 512 K C 0.127 176.811 176.600 0.141 0.000 1.067 512 K CA 0.357 56.739 56.287 0.158 0.000 0.900 512 K CB 0.322 32.958 32.500 0.227 0.000 1.124 512 K HN 0.361 nan 8.250 nan 0.000 0.469 513 L N 0.704 121.995 121.223 0.114 0.000 2.825 513 L HA 0.566 4.906 4.340 -0.001 0.000 0.222 513 L C -0.071 176.834 176.870 0.058 0.000 1.823 513 L CA -1.278 53.609 54.840 0.078 0.000 2.706 513 L CB -0.122 41.968 42.059 0.052 0.000 2.541 513 L HN 0.540 nan 8.230 nan 0.000 0.690 514 K N 1.179 121.593 120.400 0.023 0.000 10.459 514 K HA -0.074 4.245 4.320 -0.001 0.000 1.168 514 K C -0.650 175.930 176.600 -0.034 0.000 1.089 514 K CA 0.199 56.479 56.287 -0.012 0.000 0.747 514 K CB -1.093 31.377 32.500 -0.050 0.000 1.405 514 K HN 0.594 nan 8.250 nan 0.000 0.463 515 I N 0.347 120.886 120.570 -0.053 0.000 3.141 515 I HA 0.025 4.195 4.170 -0.001 0.000 0.316 515 I C 1.108 177.190 176.117 -0.058 0.000 1.114 515 I CA 1.042 62.312 61.300 -0.050 0.000 2.593 515 I CB -0.610 37.357 38.000 -0.054 0.000 1.708 515 I HN 0.547 nan 8.210 nan 0.000 1.207 516 S N 2.789 118.465 115.700 -0.041 0.000 2.795 516 S HA -0.055 4.414 4.470 -0.001 0.000 0.236 516 S C 1.225 175.806 174.600 -0.032 0.000 0.973 516 S CA 1.084 59.263 58.200 -0.035 0.000 0.982 516 S CB -0.276 62.916 63.200 -0.014 0.000 0.786 516 S HN 0.831 nan 8.310 nan 0.000 0.538 517 E N -0.497 119.682 120.200 -0.035 0.000 2.629 517 E HA 0.135 4.485 4.350 -0.001 0.000 0.197 517 E C 1.414 177.993 176.600 -0.035 0.000 0.955 517 E CA -0.190 56.192 56.400 -0.029 0.000 1.191 517 E CB -0.103 29.584 29.700 -0.022 0.000 1.175 517 E HN 0.286 nan 8.360 nan 0.000 0.501 518 E N 0.284 120.461 120.200 -0.039 0.000 2.482 518 E HA 0.049 4.398 4.350 -0.001 0.000 0.196 518 E C 0.926 177.494 176.600 -0.053 0.000 1.047 518 E CA 0.475 56.850 56.400 -0.040 0.000 0.869 518 E CB 1.012 30.691 29.700 -0.036 0.000 0.836 518 E HN 0.214 nan 8.360 nan 0.000 0.520 519 A N -0.427 122.352 122.820 -0.069 0.000 2.010 519 A HA 0.053 4.373 4.320 -0.001 0.000 0.193 519 A C 1.675 179.203 177.584 -0.094 0.000 1.659 519 A CA -0.244 51.739 52.037 -0.091 0.000 1.175 519 A CB 0.123 19.044 19.000 -0.132 0.000 1.301 519 A HN 0.006 nan 8.150 nan 0.000 0.448 520 Q N 0.289 120.038 119.800 -0.085 0.000 2.561 520 Q HA -0.008 4.332 4.340 -0.001 0.000 0.217 520 Q C 0.718 176.690 176.000 -0.046 0.000 0.980 520 Q CA 1.314 57.077 55.803 -0.066 0.000 0.927 520 Q CB 0.051 28.761 28.738 -0.047 0.000 0.980 520 Q HN 0.581 nan 8.270 nan 0.000 0.525 521 S N -1.452 114.220 115.700 -0.047 0.000 2.631 521 S HA 0.096 4.566 4.470 -0.001 0.000 0.246 521 S C 1.331 175.906 174.600 -0.041 0.000 1.068 521 S CA -0.440 57.737 58.200 -0.039 0.000 0.995 521 S CB 0.447 63.628 63.200 -0.032 0.000 0.944 521 S HN 0.310 nan 8.310 nan 0.000 0.529 522 R N 2.011 122.482 120.500 -0.048 0.000 2.189 522 R HA 0.131 4.471 4.340 -0.001 0.000 0.218 522 R C 1.304 177.575 176.300 -0.048 0.000 1.074 522 R CA 1.056 57.128 56.100 -0.046 0.000 0.991 522 R CB -0.060 30.210 30.300 -0.049 0.000 0.883 522 R HN 0.204 nan 8.270 nan 0.000 0.457 523 N N -0.052 118.617 118.700 -0.053 0.000 2.220 523 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 523 N C 1.291 176.772 175.510 -0.049 0.000 1.023 523 N CA 1.772 54.792 53.050 -0.049 0.000 0.856 523 N CB -0.300 38.160 38.487 -0.044 0.000 0.997 523 N HN 0.160 nan 8.380 nan 0.000 0.429 524 T N 1.265 115.792 114.554 -0.045 0.000 2.896 524 T HA -0.168 4.181 4.350 -0.001 0.000 0.270 524 T C 1.883 176.553 174.700 -0.050 0.000 1.104 524 T CA 1.066 63.139 62.100 -0.045 0.000 1.115 524 T CB 0.024 68.869 68.868 -0.038 0.000 0.843 524 T HN 0.131 nan 8.240 nan 0.000 0.523 525 R N 1.899 122.370 120.500 -0.048 0.000 2.055 525 R HA 0.069 4.408 4.340 -0.001 0.000 0.228 525 R C 2.333 178.598 176.300 -0.058 0.000 1.143 525 R CA 1.300 57.371 56.100 -0.048 0.000 0.945 525 R CB -0.774 29.500 30.300 -0.043 0.000 0.841 525 R HN 0.618 nan 8.270 nan 0.000 0.429 526 I N -0.961 119.572 120.570 -0.061 0.000 2.493 526 I HA -0.148 4.022 4.170 -0.001 0.000 0.254 526 I C 1.575 177.631 176.117 -0.101 0.000 1.160 526 I CA 1.207 62.463 61.300 -0.074 0.000 1.445 526 I CB -0.379 37.581 38.000 -0.067 0.000 1.086 526 I HN 0.005 nan 8.210 nan 0.000 0.433 527 K N 1.505 121.845 120.400 -0.100 0.000 1.974 527 K HA -0.046 4.274 4.320 -0.001 0.000 0.211 527 K C 1.669 178.197 176.600 -0.121 0.000 1.039 527 K CA 1.098 57.309 56.287 -0.128 0.000 0.947 527 K CB -0.372 32.067 32.500 -0.102 0.000 0.735 527 K HN 0.257 nan 8.250 nan 0.000 0.441 528 E N 1.446 121.593 120.200 -0.088 0.000 2.526 528 E HA -0.162 4.188 4.350 -0.001 0.000 0.206 528 E C 0.885 177.440 176.600 -0.075 0.000 1.139 528 E CA 0.759 57.114 56.400 -0.074 0.000 0.913 528 E CB -0.169 29.499 29.700 -0.055 0.000 0.868 528 E HN 0.321 nan 8.360 nan 0.000 0.564 529 D N -0.253 120.094 120.400 -0.090 0.000 2.470 529 D HA 0.077 4.716 4.640 -0.001 0.000 0.238 529 D C 1.649 177.886 176.300 -0.105 0.000 1.054 529 D CA 0.007 53.957 54.000 -0.083 0.000 0.896 529 D CB 0.398 41.154 40.800 -0.074 0.000 1.118 529 D HN 0.150 nan 8.370 nan 0.000 0.497 530 I N 0.451 120.932 120.570 -0.148 0.000 3.251 530 I HA -0.070 4.100 4.170 -0.001 0.000 0.277 530 I C 2.110 178.105 176.117 -0.203 0.000 1.268 530 I CA 0.112 61.289 61.300 -0.204 0.000 1.449 530 I CB 0.395 38.197 38.000 -0.330 0.000 1.083 530 I HN -0.124 nan 8.210 nan 0.000 0.464 531 V N 2.086 121.908 119.914 -0.152 0.000 2.302 531 V HA -0.212 3.907 4.120 -0.001 0.000 0.243 531 V C 2.297 178.343 176.094 -0.081 0.000 1.036 531 V CA 1.783 64.017 62.300 -0.111 0.000 1.020 531 V CB -0.610 31.165 31.823 -0.081 0.000 0.657 531 V HN 0.515 nan 8.190 nan 0.000 0.453 532 K N 0.095 120.452 120.400 -0.072 0.000 2.555 532 K HA -0.059 4.260 4.320 -0.001 0.000 0.193 532 K C 1.374 177.940 176.600 -0.058 0.000 1.032 532 K CA 0.474 56.728 56.287 -0.056 0.000 1.004 532 K CB 0.050 32.520 32.500 -0.049 0.000 0.804 532 K HN 0.068 nan 8.250 nan 0.000 0.496 533 R N 1.947 122.403 120.500 -0.074 0.000 3.863 533 R HA 0.117 4.457 4.340 -0.001 0.000 0.304 533 R C 0.354 176.616 176.300 -0.063 0.000 1.485 533 R CA -0.357 55.702 56.100 -0.068 0.000 1.355 533 R CB -0.273 29.978 30.300 -0.082 0.000 1.457 533 R HN 0.460 nan 8.270 nan 0.000 0.669 534 L N -2.914 118.278 121.223 -0.052 0.000 2.948 534 L HA 0.608 4.948 4.340 -0.001 0.000 0.259 534 L C 0.635 177.483 176.870 -0.036 0.000 1.136 534 L CA -0.177 54.639 54.840 -0.041 0.000 0.959 534 L CB -0.295 41.739 42.059 -0.041 0.000 1.370 534 L HN -0.049 nan 8.230 nan 0.000 0.552 535 A N 1.186 123.985 122.820 -0.036 0.000 2.511 535 A HA 0.237 4.556 4.320 -0.001 0.000 0.242 535 A C 1.239 178.803 177.584 -0.033 0.000 1.069 535 A CA 0.293 52.310 52.037 -0.033 0.000 0.763 535 A CB 0.042 19.023 19.000 -0.031 0.000 1.001 535 A HN 0.418 nan 8.150 nan 0.000 0.498 536 E N 1.526 121.706 120.200 -0.033 0.000 2.592 536 E HA -0.357 3.993 4.350 -0.001 0.000 0.223 536 E C 1.183 177.763 176.600 -0.033 0.000 0.839 536 E CA 2.532 58.912 56.400 -0.034 0.000 1.008 536 E CB -0.884 28.799 29.700 -0.028 0.000 1.096 536 E HN 1.319 nan 8.360 nan 0.000 0.512 537 T N -0.714 113.822 114.554 -0.030 0.000 3.530 537 T HA -0.209 4.141 4.350 -0.001 0.000 0.365 537 T C 0.052 174.732 174.700 -0.033 0.000 0.763 537 T CA 0.871 62.953 62.100 -0.030 0.000 1.822 537 T CB -1.422 67.429 68.868 -0.029 0.000 1.832 537 T HN 0.281 nan 8.240 nan 0.000 0.684 538 V N 0.000 119.892 119.914 -0.036 0.000 2.409 538 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 538 V CA 0.000 62.278 62.300 -0.038 0.000 1.235 538 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 538 V HN 0.000 nan 8.190 nan 0.000 0.556