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 1xsl_1_E DATA FIRST_RESID 251 DATA SEQUENCE NHNLHITEKL EVLAKAYSVQ GDKWRALGYA KAINALKSFH KPVTSYQEAC DATA SEQUENCE SIPGIGKRMA EKIIEILESG HLRKLDHISE SVPVLELFSN IWGAGTKTAQ DATA SEQUENCE MWYQQGFRSL EDIRSQASLT TQQAIGLKHY SDFLERMPRE EATEIEQTVQ DATA SEQUENCE KAAQAFNSGL LCVACGSYRR GKATCGDVDV LITHPDGRSH RGIFSRLLDS DATA SEQUENCE LRQEGFLTDD LVSQEENGQQ QKYLGVCRLP GPGRRHRRLD IIVVPYSEFA DATA SEQUENCE CALLYFTGSA HFNRSMRALA KTKGMSLSEH ALSTAVVRNT HGCKVGPGRV DATA SEQUENCE LPTPTEKDVF RLLGLPYREP AERDW 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 251 N HA 0.000 nan 4.740 nan 0.000 0.220 251 N C 0.000 175.515 175.510 0.009 0.000 1.280 251 N CA 0.000 53.114 53.050 0.107 0.000 0.885 251 N CB 0.000 38.544 38.487 0.096 0.000 1.341 252 H N 0.945 120.062 119.070 0.078 0.000 2.539 252 H HA 0.385 4.964 4.556 0.038 0.000 0.269 252 H C 0.221 175.598 175.328 0.082 0.000 0.980 252 H CA 0.105 56.192 56.048 0.066 0.000 1.152 252 H CB 0.398 30.186 29.762 0.043 0.000 1.407 252 H HN 0.394 nan 8.280 nan 0.000 0.564 253 N N 0.100 118.916 118.700 0.193 0.000 2.365 253 N HA 0.065 4.826 4.740 0.035 0.000 0.257 253 N C 1.628 177.200 175.510 0.105 0.000 1.287 253 N CA 0.381 53.515 53.050 0.140 0.000 0.882 253 N CB 0.666 39.222 38.487 0.115 0.000 1.250 253 N HN 0.252 nan 8.380 nan 0.000 0.507 254 L N 0.043 121.329 121.223 0.105 0.000 2.043 254 L HA -0.239 4.122 4.340 0.035 0.000 0.212 254 L C 2.601 179.544 176.870 0.121 0.000 1.075 254 L CA 2.497 57.391 54.840 0.091 0.000 0.752 254 L CB -1.930 40.173 42.059 0.072 0.000 0.891 254 L HN 0.337 nan 8.230 nan 0.000 0.432 255 H N -0.485 118.600 119.070 0.026 0.000 2.394 255 H HA -0.177 4.391 4.556 0.021 0.000 0.297 255 H C 1.865 177.204 175.328 0.018 0.000 1.113 255 H CA 2.566 58.625 56.048 0.017 0.000 1.277 255 H CB -0.156 29.614 29.762 0.014 0.000 1.370 255 H HN 0.657 nan 8.280 nan 0.000 0.506 256 I N -0.437 120.067 120.570 -0.110 0.000 2.270 256 I HA -0.188 4.003 4.170 0.035 0.000 0.239 256 I C 2.584 178.664 176.117 -0.062 0.000 1.080 256 I CA 1.270 62.467 61.300 -0.172 0.000 1.383 256 I CB -0.709 37.222 38.000 -0.116 0.000 1.097 256 I HN 0.388 nan 8.210 nan 0.000 0.420 257 T N -0.862 113.681 114.554 -0.019 0.000 2.751 257 T HA -0.276 4.095 4.350 0.035 0.000 0.268 257 T C 1.517 176.224 174.700 0.011 0.000 1.045 257 T CA 1.779 63.877 62.100 -0.004 0.000 1.142 257 T CB -0.726 68.144 68.868 0.003 0.000 0.851 257 T HN 0.413 nan 8.240 nan 0.000 0.474 258 E N 1.116 121.330 120.200 0.023 0.000 2.033 258 E HA -0.170 4.201 4.350 0.035 0.000 0.199 258 E C 2.539 179.151 176.600 0.021 0.000 1.011 258 E CA 1.362 57.782 56.400 0.033 0.000 0.815 258 E CB -0.068 29.668 29.700 0.059 0.000 0.755 258 E HN 0.463 nan 8.360 nan 0.000 0.451 259 K N 0.859 121.266 120.400 0.012 0.000 2.009 259 K HA -0.142 4.199 4.320 0.035 0.000 0.210 259 K C 2.382 178.989 176.600 0.011 0.000 1.049 259 K CA 1.022 57.314 56.287 0.009 0.000 0.929 259 K CB -0.871 31.631 32.500 0.003 0.000 0.714 259 K HN 0.189 nan 8.250 nan 0.000 0.440 260 L N 1.437 122.682 121.223 0.037 0.000 1.997 260 L HA -0.254 4.107 4.340 0.035 0.000 0.216 260 L C 2.501 179.396 176.870 0.042 0.000 1.074 260 L CA 1.637 56.535 54.840 0.097 0.000 0.763 260 L CB -0.683 41.457 42.059 0.136 0.000 0.890 260 L HN 0.313 nan 8.230 nan 0.000 0.434 261 E N -0.428 119.788 120.200 0.026 0.000 2.130 261 E HA -0.218 4.153 4.350 0.035 0.000 0.196 261 E C 2.239 178.824 176.600 -0.025 0.000 0.998 261 E CA 1.452 57.857 56.400 0.009 0.000 0.806 261 E CB -0.188 29.521 29.700 0.015 0.000 0.738 261 E HN 0.326 nan 8.360 nan 0.000 0.459 262 V N 1.157 121.050 119.914 -0.036 0.000 2.307 262 V HA -0.228 3.913 4.120 0.035 0.000 0.245 262 V C 2.241 178.256 176.094 -0.132 0.000 1.045 262 V CA 1.373 63.635 62.300 -0.064 0.000 1.024 262 V CB -0.335 31.458 31.823 -0.050 0.000 0.651 262 V HN 0.217 nan 8.190 nan 0.000 0.449 263 L N 0.614 121.734 121.223 -0.171 0.000 2.093 263 L HA -0.034 4.327 4.340 0.035 0.000 0.208 263 L C 2.393 179.030 176.870 -0.389 0.000 1.085 263 L CA 2.205 56.848 54.840 -0.329 0.000 0.755 263 L CB -0.901 40.969 42.059 -0.315 0.000 0.904 263 L HN 0.237 nan 8.230 nan 0.000 0.435 264 A N -0.412 122.246 122.820 -0.271 0.000 1.898 264 A HA -0.143 4.198 4.320 0.035 0.000 0.216 264 A C 2.563 180.117 177.584 -0.050 0.000 1.181 264 A CA 2.207 54.161 52.037 -0.139 0.000 0.620 264 A CB -0.857 18.140 19.000 -0.004 0.000 0.819 264 A HN 0.406 nan 8.150 nan 0.000 0.442 265 K N -0.373 119.987 120.400 -0.067 0.000 2.057 265 K HA 0.149 4.490 4.320 0.035 0.000 0.207 265 K C 2.395 178.947 176.600 -0.079 0.000 1.049 265 K CA 1.951 58.209 56.287 -0.048 0.000 0.931 265 K CB -1.473 31.002 32.500 -0.041 0.000 0.714 265 K HN 0.912 nan 8.250 nan 0.000 0.440 266 A N -0.052 122.676 122.820 -0.154 0.000 1.908 266 A HA -0.073 4.268 4.320 0.035 0.000 0.218 266 A C 2.368 179.835 177.584 -0.194 0.000 1.181 266 A CA 1.792 53.699 52.037 -0.216 0.000 0.627 266 A CB -0.657 18.138 19.000 -0.341 0.000 0.818 266 A HN 0.635 nan 8.150 nan 0.000 0.445 267 Y N -0.133 120.076 120.300 -0.152 0.000 2.242 267 Y HA -0.117 4.454 4.550 0.035 0.000 0.291 267 Y C 3.152 178.990 175.900 -0.105 0.000 1.137 267 Y CA 1.021 59.044 58.100 -0.129 0.000 1.181 267 Y CB -0.685 37.684 38.460 -0.151 0.000 0.989 267 Y HN 0.367 nan 8.280 nan 0.000 0.527 268 S N -0.147 115.588 115.700 0.058 0.000 2.343 268 S HA -0.170 4.321 4.470 0.035 0.000 0.219 268 S C 2.317 176.895 174.600 -0.037 0.000 1.033 268 S CA 1.773 59.967 58.200 -0.010 0.000 1.014 268 S CB -0.926 62.262 63.200 -0.019 0.000 0.915 268 S HN 0.323 nan 8.310 nan 0.000 0.435 269 V N 0.410 120.300 119.914 -0.039 0.000 2.568 269 V HA -0.136 4.005 4.120 0.035 0.000 0.253 269 V C 1.868 177.930 176.094 -0.054 0.000 1.072 269 V CA 1.998 64.271 62.300 -0.045 0.000 1.084 269 V CB -1.175 30.620 31.823 -0.047 0.000 0.676 269 V HN 0.568 nan 8.190 nan 0.000 0.469 270 Q N 0.909 120.679 119.800 -0.051 0.000 2.444 270 Q HA 0.308 4.669 4.340 0.035 0.000 0.206 270 Q C 1.738 177.714 176.000 -0.039 0.000 0.948 270 Q CA 0.588 56.361 55.803 -0.050 0.000 0.946 270 Q CB 0.346 29.060 28.738 -0.040 0.000 1.027 270 Q HN 0.958 nan 8.270 nan 0.000 0.513 271 G N 1.589 110.358 108.800 -0.052 0.000 2.176 271 G HA2 -0.224 3.758 3.960 0.035 0.000 0.253 271 G HA3 -0.224 3.758 3.960 0.035 0.000 0.253 271 G C -0.010 174.834 174.900 -0.093 0.000 0.979 271 G CA 0.159 45.211 45.100 -0.081 0.000 0.641 271 G HN 0.375 nan 8.290 nan 0.000 0.530 272 D N 1.279 121.651 120.400 -0.047 0.000 2.741 272 D HA 0.211 4.872 4.640 0.035 0.000 0.233 272 D C 1.956 178.189 176.300 -0.112 0.000 1.160 272 D CA 0.233 54.201 54.000 -0.053 0.000 1.003 272 D CB -0.178 40.636 40.800 0.024 0.000 1.064 272 D HN 0.666 nan 8.370 nan 0.000 0.503 273 K N -0.112 120.127 120.400 -0.270 0.000 2.152 273 K HA -0.173 4.168 4.320 0.035 0.000 0.206 273 K C 1.561 177.988 176.600 -0.288 0.000 1.048 273 K CA 0.958 57.015 56.287 -0.383 0.000 0.933 273 K CB -0.284 31.812 32.500 -0.674 0.000 0.721 273 K HN 0.328 nan 8.250 nan 0.000 0.447 274 W N 1.426 122.713 121.300 -0.022 0.000 2.409 274 W HA 0.055 4.736 4.660 0.035 0.000 0.299 274 W C 2.717 179.212 176.519 -0.041 0.000 1.203 274 W CA 0.252 57.579 57.345 -0.029 0.000 1.298 274 W CB -0.015 29.423 29.460 -0.036 0.000 1.127 274 W HN 0.085 nan 8.180 nan 0.000 0.528 275 R N 1.042 121.619 120.500 0.128 0.000 2.115 275 R HA -0.115 4.246 4.340 0.035 0.000 0.230 275 R C 2.192 178.549 176.300 0.095 0.000 1.111 275 R CA 1.582 57.684 56.100 0.004 0.000 0.976 275 R CB -0.470 29.670 30.300 -0.266 0.000 0.870 275 R HN 0.106 nan 8.270 nan 0.000 0.445 276 A N 1.168 124.028 122.820 0.066 0.000 1.898 276 A HA -0.148 4.193 4.320 0.035 0.000 0.216 276 A C 2.029 179.708 177.584 0.157 0.000 1.181 276 A CA 1.201 53.308 52.037 0.118 0.000 0.620 276 A CB -0.563 18.468 19.000 0.052 0.000 0.819 276 A HN 0.401 nan 8.150 nan 0.000 0.442 277 L N 0.176 121.493 121.223 0.158 0.000 2.083 277 L HA -0.006 4.355 4.340 0.035 0.000 0.209 277 L C 2.320 179.271 176.870 0.135 0.000 1.083 277 L CA 2.206 57.157 54.840 0.184 0.000 0.752 277 L CB -0.986 41.254 42.059 0.302 0.000 0.899 277 L HN 0.292 nan 8.230 nan 0.000 0.433 278 G N -1.343 107.529 108.800 0.120 0.000 2.459 278 G HA2 -0.339 3.642 3.960 0.035 0.000 0.217 278 G HA3 -0.339 3.642 3.960 0.035 0.000 0.217 278 G C 1.400 176.282 174.900 -0.029 0.000 1.183 278 G CA 1.179 46.285 45.100 0.010 0.000 0.776 278 G HN 0.468 nan 8.290 nan 0.000 0.552 279 Y N 1.381 121.660 120.300 -0.035 0.000 2.145 279 Y HA -0.023 4.547 4.550 0.034 0.000 0.286 279 Y C 3.246 179.110 175.900 -0.061 0.000 1.145 279 Y CA 1.126 59.206 58.100 -0.033 0.000 1.148 279 Y CB -0.576 37.899 38.460 0.024 0.000 0.981 279 Y HN 0.272 nan 8.280 nan 0.000 0.507 280 A N 0.452 123.352 122.820 0.133 0.000 1.884 280 A HA -0.329 4.012 4.320 0.035 0.000 0.219 280 A C 2.161 179.657 177.584 -0.147 0.000 1.197 280 A CA 2.549 54.594 52.037 0.013 0.000 0.637 280 A CB -0.730 18.329 19.000 0.099 0.000 0.827 280 A HN 0.486 nan 8.150 nan 0.000 0.450 281 K N -0.525 119.804 120.400 -0.119 0.000 2.097 281 K HA -0.011 4.330 4.320 0.035 0.000 0.206 281 K C 2.262 178.726 176.600 -0.226 0.000 1.049 281 K CA 1.046 57.217 56.287 -0.193 0.000 0.933 281 K CB -0.323 32.111 32.500 -0.109 0.000 0.717 281 K HN 0.476 nan 8.250 nan 0.000 0.442 282 A N 1.422 124.131 122.820 -0.185 0.000 1.930 282 A HA -0.118 4.223 4.320 0.035 0.000 0.217 282 A C 2.104 179.563 177.584 -0.209 0.000 1.175 282 A CA 1.156 53.071 52.037 -0.203 0.000 0.627 282 A CB -0.518 18.353 19.000 -0.215 0.000 0.815 282 A HN 0.164 nan 8.150 nan 0.000 0.443 283 I N 0.102 120.558 120.570 -0.190 0.000 2.226 283 I HA -0.253 3.938 4.170 0.035 0.000 0.245 283 I C 2.036 177.948 176.117 -0.341 0.000 1.100 283 I CA 1.121 62.302 61.300 -0.199 0.000 1.374 283 I CB -0.405 37.509 38.000 -0.143 0.000 1.057 283 I HN 0.287 nan 8.210 nan 0.000 0.413 284 N N 1.113 119.488 118.700 -0.541 0.000 2.188 284 N HA -0.102 4.660 4.740 0.035 0.000 0.184 284 N C 1.897 177.093 175.510 -0.523 0.000 1.018 284 N CA 1.510 53.993 53.050 -0.945 0.000 0.858 284 N CB -0.368 37.301 38.487 -1.363 0.000 0.989 284 N HN 0.336 nan 8.380 nan 0.000 0.426 285 A N 0.960 123.581 122.820 -0.331 0.000 1.933 285 A HA -0.045 4.297 4.320 0.035 0.000 0.218 285 A C 2.322 179.821 177.584 -0.141 0.000 1.175 285 A CA 0.906 52.830 52.037 -0.188 0.000 0.628 285 A CB -0.625 18.250 19.000 -0.208 0.000 0.814 285 A HN 0.216 nan 8.150 nan 0.000 0.444 286 L N -0.969 120.157 121.223 -0.163 0.000 2.109 286 L HA -0.145 4.216 4.340 0.035 0.000 0.207 286 L C 2.559 179.460 176.870 0.051 0.000 1.086 286 L CA 1.432 56.220 54.840 -0.087 0.000 0.760 286 L CB -0.387 41.614 42.059 -0.097 0.000 0.910 286 L HN 0.330 nan 8.230 nan 0.000 0.437 287 K N 0.135 120.542 120.400 0.011 0.000 2.025 287 K HA -0.105 4.237 4.320 0.035 0.000 0.207 287 K C 1.909 178.681 176.600 0.287 0.000 1.049 287 K CA 1.722 58.093 56.287 0.139 0.000 0.933 287 K CB -0.185 32.366 32.500 0.086 0.000 0.714 287 K HN 0.309 nan 8.250 nan 0.000 0.438 288 S N 0.383 116.270 115.700 0.312 0.000 2.710 288 S HA 0.084 4.575 4.470 0.035 0.000 0.224 288 S C 0.324 175.105 174.600 0.301 0.000 0.948 288 S CA -0.626 57.797 58.200 0.373 0.000 0.949 288 S CB -0.693 62.806 63.200 0.499 0.000 0.778 288 S HN 0.178 nan 8.310 nan 0.000 0.498 289 F N 2.817 122.788 119.950 0.034 0.000 2.399 289 F HA 0.276 4.822 4.527 0.032 0.000 0.313 289 F C 1.824 177.542 175.800 -0.136 0.000 1.202 289 F CA -0.760 57.177 58.000 -0.105 0.000 1.192 289 F CB 0.819 39.709 39.000 -0.183 0.000 1.256 289 F HN 0.355 nan 8.300 nan 0.000 0.558 290 H N 0.216 118.928 119.070 -0.596 0.000 2.551 290 H HA 0.308 4.887 4.556 0.037 0.000 0.271 290 H C -0.947 173.854 175.328 -0.878 0.000 0.984 290 H CA -0.056 55.623 56.048 -0.615 0.000 1.164 290 H CB -0.186 29.305 29.762 -0.451 0.000 1.437 290 H HN 0.452 nan 8.280 nan 0.000 0.550 291 K N -2.306 117.449 120.400 -1.076 0.000 2.672 291 K HA 0.467 4.808 4.320 0.035 0.000 0.295 291 K C -3.527 172.939 176.600 -0.224 0.000 1.042 291 K CA -2.187 53.724 56.287 -0.627 0.000 0.869 291 K CB 0.779 33.047 32.500 -0.386 0.000 1.541 291 K HN -0.195 nan 8.250 nan 0.000 0.396 292 P HA 0.089 nan 4.420 nan 0.000 0.272 292 P C -0.868 176.532 177.300 0.166 0.000 1.223 292 P CA -0.605 62.576 63.100 0.136 0.000 0.784 292 P CB 0.665 32.438 31.700 0.122 0.000 0.923 293 V N 2.618 122.636 119.914 0.173 0.000 2.385 293 V HA 0.167 4.308 4.120 0.035 0.000 0.269 293 V C 1.365 177.511 176.094 0.086 0.000 1.043 293 V CA 0.411 62.791 62.300 0.134 0.000 0.906 293 V CB 0.509 32.347 31.823 0.025 0.000 0.995 293 V HN 0.761 nan 8.190 nan 0.000 0.467 294 T N -0.262 114.342 114.554 0.084 0.000 3.044 294 T HA 0.264 4.635 4.350 0.035 0.000 0.260 294 T C 0.483 175.220 174.700 0.063 0.000 1.019 294 T CA 0.394 62.536 62.100 0.070 0.000 0.921 294 T CB 0.213 69.121 68.868 0.068 0.000 1.053 294 T HN 0.758 nan 8.240 nan 0.000 0.533 295 S N -0.968 114.768 115.700 0.059 0.000 2.615 295 S HA 0.488 4.979 4.470 0.035 0.000 0.269 295 S C 0.085 174.733 174.600 0.079 0.000 1.161 295 S CA -0.862 57.384 58.200 0.077 0.000 0.817 295 S CB 0.909 64.156 63.200 0.079 0.000 1.131 295 S HN 0.017 nan 8.310 nan 0.000 0.467 296 Y N 1.082 121.376 120.300 -0.010 0.000 2.114 296 Y HA -0.133 4.438 4.550 0.035 0.000 0.284 296 Y C 2.823 178.706 175.900 -0.028 0.000 1.143 296 Y CA 2.572 60.658 58.100 -0.023 0.000 1.135 296 Y CB -0.384 38.065 38.460 -0.018 0.000 0.980 296 Y HN 0.917 nan 8.280 nan 0.000 0.499 297 Q N 0.204 120.085 119.800 0.135 0.000 2.061 297 Q HA -0.306 4.055 4.340 0.035 0.000 0.204 297 Q C 2.323 178.299 176.000 -0.039 0.000 0.984 297 Q CA 2.192 58.021 55.803 0.043 0.000 0.846 297 Q CB -0.368 28.421 28.738 0.086 0.000 0.902 297 Q HN 0.696 nan 8.270 nan 0.000 0.421 298 E N -0.541 119.653 120.200 -0.010 0.000 2.118 298 E HA -0.232 4.139 4.350 0.035 0.000 0.195 298 E C 1.782 178.310 176.600 -0.119 0.000 0.992 298 E CA 1.064 57.458 56.400 -0.010 0.000 0.804 298 E CB -0.184 29.548 29.700 0.053 0.000 0.741 298 E HN 0.493 nan 8.360 nan 0.000 0.458 299 A N 0.439 123.151 122.820 -0.180 0.000 1.877 299 A HA -0.186 4.155 4.320 0.035 0.000 0.216 299 A C 2.393 179.787 177.584 -0.317 0.000 1.186 299 A CA 1.370 53.236 52.037 -0.285 0.000 0.620 299 A CB -0.851 17.972 19.000 -0.294 0.000 0.822 299 A HN 0.533 nan 8.150 nan 0.000 0.443 300 C N 0.583 119.687 119.300 -0.326 0.000 2.430 300 C HA 0.003 4.484 4.460 0.035 0.000 0.288 300 C C 2.901 177.784 174.990 -0.179 0.000 1.448 300 C CA 1.153 60.003 59.018 -0.279 0.000 1.784 300 C CB -1.521 26.054 27.740 -0.274 0.000 1.776 300 C HN 0.758 nan 8.230 nan 0.000 0.547 301 S N -0.520 115.087 115.700 -0.155 0.000 2.575 301 S HA 0.274 4.765 4.470 0.035 0.000 0.215 301 S C 0.222 174.746 174.600 -0.127 0.000 0.966 301 S CA 0.090 58.233 58.200 -0.096 0.000 0.911 301 S CB -0.396 62.786 63.200 -0.029 0.000 0.780 301 S HN 0.587 nan 8.310 nan 0.000 0.514 302 I N 2.771 123.204 120.570 -0.229 0.000 2.321 302 I HA 0.390 4.582 4.170 0.035 0.000 0.291 302 I C -2.633 173.362 176.117 -0.204 0.000 0.998 302 I CA -2.740 58.391 61.300 -0.282 0.000 1.227 302 I CB 1.357 39.043 38.000 -0.523 0.000 1.368 302 I HN -0.075 nan 8.210 nan 0.000 0.466 303 P HA 0.100 nan 4.420 nan 0.000 0.265 303 P C 0.765 177.983 177.300 -0.138 0.000 1.193 303 P CA 0.552 63.586 63.100 -0.110 0.000 0.765 303 P CB 0.669 32.331 31.700 -0.063 0.000 0.823 304 G N 2.220 110.938 108.800 -0.136 0.000 2.176 304 G HA2 -0.202 3.780 3.960 0.035 0.000 0.232 304 G HA3 -0.202 3.780 3.960 0.035 0.000 0.232 304 G C -0.005 174.783 174.900 -0.187 0.000 0.986 304 G CA -0.402 44.606 45.100 -0.152 0.000 0.643 304 G HN 0.497 nan 8.290 nan 0.000 0.522 305 I N 1.552 122.003 120.570 -0.199 0.000 2.493 305 I HA 0.530 4.721 4.170 0.035 0.000 0.279 305 I C 1.007 176.995 176.117 -0.214 0.000 1.045 305 I CA -0.377 60.787 61.300 -0.227 0.000 1.106 305 I CB 1.379 39.220 38.000 -0.265 0.000 1.216 305 I HN 0.163 nan 8.210 nan 0.000 0.459 306 G N 4.259 112.942 108.800 -0.195 0.000 2.510 306 G HA2 0.275 4.256 3.960 0.035 0.000 0.280 306 G HA3 0.275 4.256 3.960 0.035 0.000 0.280 306 G C 0.621 175.411 174.900 -0.183 0.000 1.386 306 G CA -0.335 44.666 45.100 -0.165 0.000 1.047 306 G HN 0.550 nan 8.290 nan 0.000 0.527 307 K N -0.634 119.698 120.400 -0.114 0.000 2.026 307 K HA -0.068 4.273 4.320 0.035 0.000 0.208 307 K C 2.792 179.384 176.600 -0.013 0.000 1.048 307 K CA 0.854 57.114 56.287 -0.045 0.000 0.929 307 K CB -0.119 32.433 32.500 0.087 0.000 0.713 307 K HN 0.145 nan 8.250 nan 0.000 0.439 308 R N 0.646 121.127 120.500 -0.032 0.000 2.094 308 R HA -0.161 4.200 4.340 0.035 0.000 0.239 308 R C 2.240 178.499 176.300 -0.069 0.000 1.137 308 R CA 1.564 57.646 56.100 -0.031 0.000 0.943 308 R CB -0.699 29.563 30.300 -0.064 0.000 0.850 308 R HN 0.232 nan 8.270 nan 0.000 0.433 309 M N 0.446 119.951 119.600 -0.158 0.000 2.175 309 M HA -0.009 4.493 4.480 0.035 0.000 0.264 309 M C 1.997 178.208 176.300 -0.148 0.000 1.063 309 M CA 1.621 56.802 55.300 -0.199 0.000 1.119 309 M CB -0.364 32.073 32.600 -0.270 0.000 1.377 309 M HN 0.169 nan 8.290 nan 0.000 0.415 310 A N -0.406 122.299 122.820 -0.190 0.000 2.014 310 A HA 0.011 4.352 4.320 0.035 0.000 0.218 310 A C 2.098 179.682 177.584 0.001 0.000 1.163 310 A CA 1.887 53.772 52.037 -0.253 0.000 0.652 310 A CB -1.343 17.239 19.000 -0.696 0.000 0.808 310 A HN 0.587 nan 8.150 nan 0.000 0.449 311 E N 0.835 121.123 120.200 0.148 0.000 2.110 311 E HA -0.215 4.156 4.350 0.035 0.000 0.193 311 E C 1.958 178.628 176.600 0.117 0.000 0.988 311 E CA 1.687 58.227 56.400 0.233 0.000 0.804 311 E CB -0.658 29.145 29.700 0.172 0.000 0.745 311 E HN 0.796 nan 8.360 nan 0.000 0.458 312 K N -0.514 119.925 120.400 0.065 0.000 2.062 312 K HA 0.150 4.491 4.320 0.035 0.000 0.205 312 K C 2.356 178.971 176.600 0.025 0.000 1.051 312 K CA 1.099 57.419 56.287 0.056 0.000 0.941 312 K CB -0.130 32.413 32.500 0.073 0.000 0.719 312 K HN 0.354 nan 8.250 nan 0.000 0.440 313 I N 0.927 121.493 120.570 -0.006 0.000 2.226 313 I HA -0.270 3.921 4.170 0.035 0.000 0.245 313 I C 2.362 178.477 176.117 -0.003 0.000 1.100 313 I CA 0.868 62.148 61.300 -0.035 0.000 1.374 313 I CB -0.144 37.812 38.000 -0.072 0.000 1.057 313 I HN 0.090 nan 8.210 nan 0.000 0.413 314 I N 0.843 121.444 120.570 0.051 0.000 2.439 314 I HA -0.248 3.943 4.170 0.035 0.000 0.251 314 I C 2.404 178.555 176.117 0.055 0.000 1.139 314 I CA 1.495 62.844 61.300 0.082 0.000 1.438 314 I CB -0.442 37.666 38.000 0.179 0.000 1.085 314 I HN 0.236 nan 8.210 nan 0.000 0.427 315 E N 0.545 120.777 120.200 0.052 0.000 2.072 315 E HA -0.206 4.165 4.350 0.035 0.000 0.191 315 E C 2.293 178.909 176.600 0.026 0.000 0.985 315 E CA 1.463 57.891 56.400 0.045 0.000 0.801 315 E CB -0.178 29.555 29.700 0.056 0.000 0.750 315 E HN 0.554 nan 8.360 nan 0.000 0.452 316 I N 1.081 121.649 120.570 -0.004 0.000 2.142 316 I HA -0.309 3.882 4.170 0.035 0.000 0.240 316 I C 2.518 178.611 176.117 -0.040 0.000 1.078 316 I CA 1.056 62.320 61.300 -0.060 0.000 1.343 316 I CB -0.373 37.529 38.000 -0.163 0.000 1.046 316 I HN 0.218 nan 8.210 nan 0.000 0.405 317 L N 0.218 121.430 121.223 -0.019 0.000 2.127 317 L HA -0.220 4.141 4.340 0.035 0.000 0.211 317 L C 2.398 179.297 176.870 0.048 0.000 1.089 317 L CA 1.525 56.390 54.840 0.041 0.000 0.757 317 L CB -0.600 41.485 42.059 0.043 0.000 0.899 317 L HN 0.318 nan 8.230 nan 0.000 0.434 318 E N -0.475 119.745 120.200 0.033 0.000 2.102 318 E HA -0.089 4.283 4.350 0.035 0.000 0.190 318 E C 2.134 178.748 176.600 0.024 0.000 0.971 318 E CA 1.255 57.673 56.400 0.030 0.000 0.821 318 E CB 0.161 29.880 29.700 0.031 0.000 0.777 318 E HN 0.472 nan 8.360 nan 0.000 0.460 319 S N -1.372 114.342 115.700 0.022 0.000 2.523 319 S HA 0.257 4.748 4.470 0.035 0.000 0.217 319 S C 1.539 176.101 174.600 -0.063 0.000 0.996 319 S CA 0.299 58.515 58.200 0.028 0.000 0.921 319 S CB 1.042 64.290 63.200 0.080 0.000 0.829 319 S HN 0.322 nan 8.310 nan 0.000 0.495 320 G N 1.134 109.874 108.800 -0.100 0.000 2.162 320 G HA2 -0.206 3.775 3.960 0.035 0.000 0.260 320 G HA3 -0.206 3.775 3.960 0.035 0.000 0.260 320 G C 0.128 174.725 174.900 -0.505 0.000 0.976 320 G CA 0.613 45.566 45.100 -0.245 0.000 0.655 320 G HN 0.642 nan 8.290 nan 0.000 0.533 321 H N -2.196 116.900 119.070 0.044 0.000 4.010 321 H HA 0.767 5.340 4.556 0.029 0.000 0.378 321 H C -0.898 174.430 175.328 0.001 0.000 1.639 321 H CA -0.451 55.609 56.048 0.020 0.000 1.137 321 H CB 1.039 30.806 29.762 0.009 0.000 1.373 321 H HN 0.480 nan 8.280 nan 0.000 0.737 322 L N 0.927 122.252 121.223 0.170 0.000 2.673 322 L HA 0.293 4.654 4.340 0.035 0.000 0.255 322 L C 1.208 178.106 176.870 0.046 0.000 1.015 322 L CA 0.110 55.000 54.840 0.083 0.000 0.930 322 L CB 0.232 42.325 42.059 0.057 0.000 1.185 322 L HN 0.790 nan 8.230 nan 0.000 0.457 323 R N 2.407 122.937 120.500 0.051 0.000 2.165 323 R HA -0.253 4.108 4.340 0.035 0.000 0.254 323 R C 1.741 178.047 176.300 0.011 0.000 1.153 323 R CA 2.429 58.542 56.100 0.021 0.000 0.971 323 R CB -1.083 29.266 30.300 0.083 0.000 0.878 323 R HN 0.643 nan 8.270 nan 0.000 0.449 324 K N 0.462 120.893 120.400 0.051 0.000 2.211 324 K HA 0.045 4.387 4.320 0.035 0.000 0.204 324 K C 2.056 178.636 176.600 -0.034 0.000 1.047 324 K CA 1.481 57.795 56.287 0.045 0.000 0.935 324 K CB -0.355 32.185 32.500 0.066 0.000 0.728 324 K HN 0.541 nan 8.250 nan 0.000 0.452 325 L N 0.284 121.471 121.223 -0.060 0.000 2.093 325 L HA -0.148 4.213 4.340 0.035 0.000 0.208 325 L C 2.269 179.057 176.870 -0.136 0.000 1.085 325 L CA 1.479 56.262 54.840 -0.096 0.000 0.755 325 L CB -0.522 41.498 42.059 -0.065 0.000 0.904 325 L HN 0.356 nan 8.230 nan 0.000 0.435 326 D N -0.444 119.829 120.400 -0.211 0.000 2.178 326 D HA -0.195 4.467 4.640 0.035 0.000 0.202 326 D C 1.255 177.339 176.300 -0.360 0.000 0.974 326 D CA 1.078 54.877 54.000 -0.335 0.000 0.841 326 D CB 0.156 40.655 40.800 -0.502 0.000 0.953 326 D HN 0.401 nan 8.370 nan 0.000 0.478 327 H N 0.134 119.171 119.070 -0.054 0.000 2.524 327 H HA 0.259 4.839 4.556 0.039 0.000 0.299 327 H C 0.244 175.530 175.328 -0.070 0.000 1.074 327 H CA -0.298 55.719 56.048 -0.051 0.000 1.115 327 H CB 0.002 29.742 29.762 -0.036 0.000 1.522 327 H HN 0.213 nan 8.280 nan 0.000 0.543 328 I N 1.252 121.807 120.570 -0.025 0.000 2.588 328 I HA -0.068 4.123 4.170 0.035 0.000 0.283 328 I C 1.123 177.202 176.117 -0.063 0.000 1.119 328 I CA -0.060 61.192 61.300 -0.080 0.000 1.419 328 I CB 0.746 38.667 38.000 -0.132 0.000 1.394 328 I HN 0.096 nan 8.210 nan 0.000 0.562 329 S N 4.453 120.104 115.700 -0.082 0.000 2.573 329 S HA -0.041 4.450 4.470 0.035 0.000 0.297 329 S C 1.382 175.935 174.600 -0.078 0.000 1.280 329 S CA 0.526 58.679 58.200 -0.077 0.000 1.061 329 S CB 0.842 63.975 63.200 -0.113 0.000 0.812 329 S HN 0.742 nan 8.310 nan 0.000 0.500 330 E N 2.995 123.169 120.200 -0.042 0.000 2.268 330 E HA -0.106 4.265 4.350 0.035 0.000 0.195 330 E C 2.219 178.806 176.600 -0.022 0.000 0.995 330 E CA 1.556 57.946 56.400 -0.017 0.000 0.836 330 E CB -1.083 28.631 29.700 0.024 0.000 0.763 330 E HN 0.964 nan 8.360 nan 0.000 0.491 331 S N 0.139 115.776 115.700 -0.105 0.000 2.399 331 S HA -0.149 4.342 4.470 0.035 0.000 0.231 331 S C 2.214 176.676 174.600 -0.231 0.000 1.022 331 S CA 1.146 59.173 58.200 -0.287 0.000 0.983 331 S CB -0.527 62.147 63.200 -0.878 0.000 0.803 331 S HN 0.412 nan 8.310 nan 0.000 0.480 332 V N 3.604 123.407 119.914 -0.186 0.000 2.252 332 V HA -0.204 3.937 4.120 0.035 0.000 0.255 332 V C -0.110 175.921 176.094 -0.104 0.000 1.071 332 V CA 2.560 64.772 62.300 -0.147 0.000 1.050 332 V CB -1.989 29.754 31.823 -0.134 0.000 0.654 332 V HN 0.401 nan 8.190 nan 0.000 0.448 333 P HA -0.116 nan 4.420 nan 0.000 0.216 333 P C 1.849 179.103 177.300 -0.077 0.000 1.153 333 P CA 1.407 64.476 63.100 -0.051 0.000 0.858 333 P CB -0.083 31.599 31.700 -0.031 0.000 0.789 334 V N -0.793 119.057 119.914 -0.106 0.000 2.453 334 V HA -0.183 3.958 4.120 0.035 0.000 0.247 334 V C 2.416 178.271 176.094 -0.398 0.000 1.048 334 V CA 1.421 63.553 62.300 -0.280 0.000 1.049 334 V CB -1.195 30.548 31.823 -0.133 0.000 0.672 334 V HN 0.076 nan 8.190 nan 0.000 0.457 335 L N 0.087 121.196 121.223 -0.189 0.000 2.079 335 L HA -0.227 4.134 4.340 0.035 0.000 0.210 335 L C 2.615 179.490 176.870 0.010 0.000 1.081 335 L CA 2.163 56.956 54.840 -0.078 0.000 0.752 335 L CB -0.539 41.459 42.059 -0.101 0.000 0.896 335 L HN 0.478 nan 8.230 nan 0.000 0.433 336 E N 0.555 120.748 120.200 -0.012 0.000 2.072 336 E HA -0.259 4.112 4.350 0.035 0.000 0.191 336 E C 2.276 178.956 176.600 0.134 0.000 0.985 336 E CA 0.932 57.361 56.400 0.048 0.000 0.801 336 E CB -0.021 29.692 29.700 0.022 0.000 0.750 336 E HN 0.284 nan 8.360 nan 0.000 0.452 337 L N 0.626 121.912 121.223 0.106 0.000 1.990 337 L HA -0.205 4.156 4.340 0.035 0.000 0.213 337 L C 2.160 179.323 176.870 0.488 0.000 1.072 337 L CA 1.918 56.899 54.840 0.235 0.000 0.755 337 L CB -0.685 41.411 42.059 0.062 0.000 0.889 337 L HN 0.261 nan 8.230 nan 0.000 0.432 338 F N -0.564 119.554 119.950 0.279 0.000 2.134 338 F HA -0.202 4.348 4.527 0.038 0.000 0.299 338 F C 2.530 178.520 175.800 0.317 0.000 1.097 338 F CA 0.691 58.915 58.000 0.373 0.000 1.264 338 F CB -0.594 38.680 39.000 0.456 0.000 1.001 338 F HN 0.352 nan 8.300 nan 0.000 0.479 339 S N -0.421 115.510 115.700 0.385 0.000 2.660 339 S HA -0.046 4.445 4.470 0.035 0.000 0.223 339 S C 1.018 175.724 174.600 0.176 0.000 0.963 339 S CA 0.277 58.600 58.200 0.205 0.000 0.932 339 S CB -0.518 62.740 63.200 0.096 0.000 0.775 339 S HN 0.267 nan 8.310 nan 0.000 0.531 340 N N 1.228 120.085 118.700 0.261 0.000 2.412 340 N HA 0.277 5.039 4.740 0.035 0.000 0.184 340 N C -0.091 175.519 175.510 0.166 0.000 1.101 340 N CA 0.168 53.311 53.050 0.156 0.000 0.881 340 N CB 0.023 38.577 38.487 0.111 0.000 0.969 340 N HN 0.527 nan 8.380 nan 0.000 0.459 341 I N 0.882 121.650 120.570 0.329 0.000 2.379 341 I HA 0.045 4.236 4.170 0.035 0.000 0.290 341 I C 0.212 176.532 176.117 0.338 0.000 1.063 341 I CA -0.700 60.828 61.300 0.381 0.000 1.351 341 I CB 0.332 38.602 38.000 0.451 0.000 1.410 341 I HN 0.058 nan 8.210 nan 0.000 0.505 342 W N 7.272 128.698 121.300 0.211 0.000 2.443 342 W HA 0.223 4.903 4.660 0.034 0.000 0.335 342 W C 1.321 177.928 176.519 0.147 0.000 1.382 342 W CA 1.671 59.123 57.345 0.178 0.000 1.305 342 W CB 0.449 30.061 29.460 0.254 0.000 1.283 342 W HN 0.813 nan 8.180 nan 0.000 0.567 343 G N 2.952 111.722 108.800 -0.050 0.000 2.213 343 G HA2 -0.148 3.833 3.960 0.035 0.000 0.226 343 G HA3 -0.148 3.833 3.960 0.035 0.000 0.226 343 G C -0.121 174.774 174.900 -0.008 0.000 0.992 343 G CA -0.195 44.919 45.100 0.024 0.000 0.632 343 G HN 1.276 nan 8.290 nan 0.000 0.511 344 A N 0.659 123.491 122.820 0.021 0.000 2.249 344 A HA 0.843 5.184 4.320 0.035 0.000 0.314 344 A C 0.784 178.315 177.584 -0.087 0.000 1.290 344 A CA 0.919 52.933 52.037 -0.039 0.000 0.893 344 A CB 0.833 19.897 19.000 0.107 0.000 1.165 344 A HN 1.604 nan 8.150 nan 0.000 0.530 345 G N 0.118 108.829 108.800 -0.150 0.000 2.702 345 G HA2 0.400 4.382 3.960 0.035 0.000 0.254 345 G HA3 0.400 4.382 3.960 0.035 0.000 0.254 345 G C 0.996 175.828 174.900 -0.114 0.000 1.380 345 G CA 0.624 45.647 45.100 -0.130 0.000 1.042 345 G HN 0.601 nan 8.290 nan 0.000 0.557 346 T N -0.525 113.969 114.554 -0.101 0.000 2.708 346 T HA -0.106 4.265 4.350 0.035 0.000 0.266 346 T C 2.331 176.975 174.700 -0.093 0.000 1.037 346 T CA 1.829 63.881 62.100 -0.080 0.000 1.146 346 T CB -0.318 68.499 68.868 -0.084 0.000 0.865 346 T HN 0.269 nan 8.240 nan 0.000 0.435 347 K N 0.557 120.888 120.400 -0.116 0.000 2.063 347 K HA -0.048 4.294 4.320 0.035 0.000 0.208 347 K C 2.448 178.939 176.600 -0.181 0.000 1.048 347 K CA 1.670 57.886 56.287 -0.119 0.000 0.928 347 K CB -1.047 31.387 32.500 -0.110 0.000 0.713 347 K HN 0.402 nan 8.250 nan 0.000 0.442 348 T N 1.242 115.627 114.554 -0.282 0.000 2.812 348 T HA -0.055 4.317 4.350 0.035 0.000 0.264 348 T C 1.973 176.305 174.700 -0.614 0.000 1.042 348 T CA 1.271 63.027 62.100 -0.573 0.000 1.140 348 T CB -0.167 68.262 68.868 -0.732 0.000 0.870 348 T HN 0.313 nan 8.240 nan 0.000 0.445 349 A N 1.531 124.208 122.820 -0.239 0.000 1.908 349 A HA -0.195 4.146 4.320 0.035 0.000 0.218 349 A C 2.272 180.013 177.584 0.262 0.000 1.181 349 A CA 1.636 53.773 52.037 0.168 0.000 0.627 349 A CB -0.673 18.450 19.000 0.205 0.000 0.818 349 A HN 0.544 nan 8.150 nan 0.000 0.445 350 Q N -1.358 118.489 119.800 0.078 0.000 2.079 350 Q HA -0.144 4.217 4.340 0.035 0.000 0.200 350 Q C 2.204 178.285 176.000 0.136 0.000 0.974 350 Q CA 1.575 57.435 55.803 0.095 0.000 0.840 350 Q CB -0.274 28.466 28.738 0.004 0.000 0.898 350 Q HN 0.802 nan 8.270 nan 0.000 0.430 351 M N -0.291 119.321 119.600 0.020 0.000 2.065 351 M HA -0.205 4.296 4.480 0.035 0.000 0.259 351 M C 1.281 177.696 176.300 0.192 0.000 1.069 351 M CA 1.642 56.958 55.300 0.027 0.000 1.110 351 M CB -0.076 32.459 32.600 -0.107 0.000 1.328 351 M HN 0.286 nan 8.290 nan 0.000 0.405 352 W N -0.336 121.067 121.300 0.173 0.000 2.363 352 W HA -0.203 4.477 4.660 0.033 0.000 0.296 352 W C 2.314 178.979 176.519 0.243 0.000 1.212 352 W CA 0.949 58.422 57.345 0.214 0.000 1.260 352 W CB -1.652 27.919 29.460 0.185 0.000 1.131 352 W HN 0.397 nan 8.180 nan 0.000 0.530 353 Y N 1.491 122.096 120.300 0.508 0.000 2.181 353 Y HA -0.248 4.323 4.550 0.035 0.000 0.288 353 Y C 2.461 178.434 175.900 0.122 0.000 1.146 353 Y CA 2.257 60.560 58.100 0.338 0.000 1.164 353 Y CB -0.565 38.027 38.460 0.221 0.000 0.982 353 Y HN 0.007 nan 8.280 nan 0.000 0.515 354 Q N -0.381 119.586 119.800 0.279 0.000 2.437 354 Q HA -0.169 4.193 4.340 0.035 0.000 0.210 354 Q C 1.170 177.141 176.000 -0.049 0.000 0.972 354 Q CA 1.011 56.890 55.803 0.126 0.000 0.903 354 Q CB -0.054 28.746 28.738 0.103 0.000 0.967 354 Q HN 0.646 nan 8.270 nan 0.000 0.486 355 Q N -0.890 118.808 119.800 -0.170 0.000 2.212 355 Q HA 0.129 4.491 4.340 0.035 0.000 0.213 355 Q C 0.760 176.387 176.000 -0.621 0.000 0.874 355 Q CA 0.298 55.825 55.803 -0.462 0.000 0.965 355 Q CB 0.752 29.031 28.738 -0.765 0.000 1.074 355 Q HN 0.506 nan 8.270 nan 0.000 0.473 356 G N 1.014 109.609 108.800 -0.341 0.000 2.245 356 G HA2 -0.318 3.663 3.960 0.035 0.000 0.264 356 G HA3 -0.318 3.663 3.960 0.035 0.000 0.264 356 G C 0.121 174.972 174.900 -0.082 0.000 0.985 356 G CA -0.166 44.791 45.100 -0.238 0.000 0.625 356 G HN 0.464 nan 8.290 nan 0.000 0.536 357 F N 0.609 120.561 119.950 0.004 0.000 2.578 357 F HA 0.354 4.902 4.527 0.034 0.000 0.376 357 F C 1.823 177.751 175.800 0.212 0.000 1.085 357 F CA -0.475 57.573 58.000 0.080 0.000 1.260 357 F CB 0.529 39.545 39.000 0.028 0.000 1.095 357 F HN -0.061 nan 8.300 nan 0.000 0.573 358 R N 0.850 121.571 120.500 0.367 0.000 2.444 358 R HA 0.083 4.444 4.340 0.035 0.000 0.201 358 R C 0.514 176.940 176.300 0.209 0.000 0.861 358 R CA 0.438 56.643 56.100 0.176 0.000 1.034 358 R CB 0.143 30.454 30.300 0.020 0.000 1.347 358 R HN 0.626 nan 8.270 nan 0.000 0.659 359 S N -0.219 115.604 115.700 0.205 0.000 2.745 359 S HA 0.377 4.869 4.470 0.035 0.000 0.292 359 S C 1.332 176.020 174.600 0.146 0.000 1.133 359 S CA -0.713 57.565 58.200 0.130 0.000 0.998 359 S CB 1.223 64.434 63.200 0.017 0.000 1.087 359 S HN 0.044 nan 8.310 nan 0.000 0.551 360 L N 0.281 121.507 121.223 0.006 0.000 2.240 360 L HA 0.085 4.446 4.340 0.035 0.000 0.211 360 L C 3.244 179.981 176.870 -0.221 0.000 1.106 360 L CA 1.434 56.190 54.840 -0.140 0.000 0.793 360 L CB -1.210 40.680 42.059 -0.282 0.000 0.927 360 L HN 1.000 nan 8.230 nan 0.000 0.446 361 E N 0.328 120.429 120.200 -0.165 0.000 2.150 361 E HA -0.238 4.133 4.350 0.035 0.000 0.193 361 E C 1.672 178.128 176.600 -0.239 0.000 0.985 361 E CA 1.652 57.946 56.400 -0.177 0.000 0.814 361 E CB -0.460 29.169 29.700 -0.117 0.000 0.752 361 E HN 0.465 nan 8.360 nan 0.000 0.466 362 D N 0.162 120.416 120.400 -0.244 0.000 2.123 362 D HA -0.071 4.590 4.640 0.035 0.000 0.200 362 D C 1.974 177.795 176.300 -0.799 0.000 0.976 362 D CA 0.826 54.603 54.000 -0.371 0.000 0.831 362 D CB -0.104 40.599 40.800 -0.162 0.000 0.974 362 D HN 0.365 nan 8.370 nan 0.000 0.469 363 I N 0.813 120.889 120.570 -0.823 0.000 2.113 363 I HA -0.197 3.994 4.170 0.035 0.000 0.238 363 I C 2.425 178.059 176.117 -0.806 0.000 1.070 363 I CA 0.959 61.579 61.300 -1.134 0.000 1.332 363 I CB -0.977 36.346 38.000 -1.128 0.000 1.044 363 I HN 0.042 nan 8.210 nan 0.000 0.402 364 R N 0.430 120.608 120.500 -0.537 0.000 2.200 364 R HA -0.139 4.222 4.340 0.035 0.000 0.234 364 R C 2.217 178.316 176.300 -0.334 0.000 1.127 364 R CA 1.656 57.532 56.100 -0.374 0.000 0.989 364 R CB 0.155 30.290 30.300 -0.275 0.000 0.869 364 R HN 0.281 nan 8.270 nan 0.000 0.459 365 S N -0.166 115.306 115.700 -0.381 0.000 2.398 365 S HA 0.004 4.495 4.470 0.035 0.000 0.220 365 S C 1.264 175.683 174.600 -0.302 0.000 1.046 365 S CA 0.691 58.715 58.200 -0.294 0.000 0.953 365 S CB 0.308 63.362 63.200 -0.244 0.000 0.856 365 S HN 0.407 nan 8.310 nan 0.000 0.506 366 Q N 0.086 119.604 119.800 -0.470 0.000 2.185 366 Q HA 0.479 4.840 4.340 0.035 0.000 0.234 366 Q C 0.068 175.853 176.000 -0.358 0.000 0.819 366 Q CA -0.129 55.480 55.803 -0.324 0.000 0.961 366 Q CB 0.747 29.425 28.738 -0.100 0.000 1.140 366 Q HN 0.368 nan 8.270 nan 0.000 0.492 367 A N 1.094 123.443 122.820 -0.785 0.000 2.401 367 A HA 0.421 4.762 4.320 0.035 0.000 0.259 367 A C 0.084 177.515 177.584 -0.254 0.000 1.103 367 A CA -0.243 51.426 52.037 -0.613 0.000 0.789 367 A CB 0.805 18.956 19.000 -1.416 0.000 1.035 367 A HN 0.116 nan 8.150 nan 0.000 0.491 368 S N 1.346 117.075 115.700 0.048 0.000 2.564 368 S HA 0.534 5.025 4.470 0.035 0.000 0.278 368 S C -0.440 174.262 174.600 0.170 0.000 1.333 368 S CA -0.214 58.051 58.200 0.108 0.000 1.048 368 S CB -0.362 62.943 63.200 0.176 0.000 0.900 368 S HN 0.509 nan 8.310 nan 0.000 0.505 369 L N 4.013 125.297 121.223 0.102 0.000 2.410 369 L HA 0.430 4.791 4.340 0.035 0.000 0.270 369 L C 0.553 177.496 176.870 0.122 0.000 0.983 369 L CA -0.941 53.984 54.840 0.142 0.000 0.822 369 L CB 2.341 44.423 42.059 0.038 0.000 1.285 369 L HN 0.768 nan 8.230 nan 0.000 0.409 370 T N -2.314 112.332 114.554 0.154 0.000 2.813 370 T HA 0.101 4.472 4.350 0.035 0.000 0.297 370 T C 1.147 175.911 174.700 0.107 0.000 1.036 370 T CA -0.248 61.923 62.100 0.119 0.000 1.044 370 T CB 1.104 70.047 68.868 0.125 0.000 0.993 370 T HN 0.607 nan 8.240 nan 0.000 0.535 371 T N 1.174 115.781 114.554 0.089 0.000 2.684 371 T HA -0.168 4.204 4.350 0.035 0.000 0.267 371 T C 2.148 176.905 174.700 0.095 0.000 1.036 371 T CA 1.932 64.075 62.100 0.072 0.000 1.148 371 T CB -0.372 68.533 68.868 0.062 0.000 0.863 371 T HN 0.682 nan 8.240 nan 0.000 0.436 372 Q N 0.759 120.647 119.800 0.148 0.000 2.020 372 Q HA -0.161 4.200 4.340 0.035 0.000 0.202 372 Q C 2.620 178.777 176.000 0.261 0.000 0.982 372 Q CA 1.418 57.355 55.803 0.222 0.000 0.838 372 Q CB -0.273 28.697 28.738 0.386 0.000 0.899 372 Q HN 0.627 nan 8.270 nan 0.000 0.423 373 Q N 0.451 120.404 119.800 0.256 0.000 2.096 373 Q HA -0.183 4.178 4.340 0.035 0.000 0.204 373 Q C 2.198 178.298 176.000 0.166 0.000 0.982 373 Q CA 1.402 57.363 55.803 0.265 0.000 0.850 373 Q CB -0.340 28.574 28.738 0.294 0.000 0.901 373 Q HN 0.400 nan 8.270 nan 0.000 0.422 374 A N 1.076 123.953 122.820 0.095 0.000 1.908 374 A HA -0.202 4.140 4.320 0.035 0.000 0.218 374 A C 2.067 179.627 177.584 -0.040 0.000 1.181 374 A CA 1.389 53.429 52.037 0.006 0.000 0.627 374 A CB -0.710 18.284 19.000 -0.011 0.000 0.818 374 A HN 0.338 nan 8.150 nan 0.000 0.445 375 I N -0.539 120.026 120.570 -0.009 0.000 2.394 375 I HA -0.169 4.023 4.170 0.035 0.000 0.251 375 I C 2.633 178.708 176.117 -0.069 0.000 1.136 375 I CA 0.982 62.243 61.300 -0.065 0.000 1.425 375 I CB -0.587 37.416 38.000 0.004 0.000 1.079 375 I HN 0.414 nan 8.210 nan 0.000 0.425 376 G N 1.066 109.922 108.800 0.093 0.000 2.402 376 G HA2 -0.231 3.750 3.960 0.035 0.000 0.216 376 G HA3 -0.231 3.750 3.960 0.035 0.000 0.216 376 G C 1.629 176.562 174.900 0.056 0.000 1.162 376 G CA 0.338 45.544 45.100 0.176 0.000 0.777 376 G HN 0.230 nan 8.290 nan 0.000 0.539 377 L N 1.056 122.315 121.223 0.060 0.000 2.046 377 L HA 0.076 4.438 4.340 0.035 0.000 0.208 377 L C 2.664 179.479 176.870 -0.092 0.000 1.077 377 L CA 2.410 57.271 54.840 0.035 0.000 0.747 377 L CB -0.513 41.521 42.059 -0.041 0.000 0.896 377 L HN 0.306 nan 8.230 nan 0.000 0.432 378 K N -1.686 118.569 120.400 -0.241 0.000 2.147 378 K HA -0.196 4.145 4.320 0.035 0.000 0.205 378 K C 0.830 177.101 176.600 -0.548 0.000 1.049 378 K CA 1.553 57.589 56.287 -0.419 0.000 0.936 378 K CB -0.159 31.998 32.500 -0.571 0.000 0.722 378 K HN 0.507 nan 8.250 nan 0.000 0.446 379 H N -0.940 117.877 119.070 -0.423 0.000 2.486 379 H HA 0.012 4.589 4.556 0.035 0.000 0.284 379 H C 0.523 175.540 175.328 -0.517 0.000 1.103 379 H CA -0.283 55.379 56.048 -0.642 0.000 1.089 379 H CB -0.107 28.848 29.762 -1.344 0.000 1.603 379 H HN 0.277 nan 8.280 nan 0.000 0.557 380 Y N 1.990 122.156 120.300 -0.224 0.000 2.062 380 Y HA -0.373 4.198 4.550 0.034 0.000 0.276 380 Y C 2.312 178.237 175.900 0.042 0.000 1.189 380 Y CA 2.186 60.262 58.100 -0.040 0.000 1.130 380 Y CB 0.065 38.524 38.460 -0.003 0.000 0.959 380 Y HN 0.082 nan 8.280 nan 0.000 0.499 381 S N 0.228 116.095 115.700 0.278 0.000 2.343 381 S HA -0.224 4.267 4.470 0.035 0.000 0.219 381 S C 1.595 176.283 174.600 0.147 0.000 1.033 381 S CA 1.416 59.748 58.200 0.220 0.000 1.014 381 S CB -0.553 62.755 63.200 0.180 0.000 0.915 381 S HN 0.561 nan 8.310 nan 0.000 0.435 382 D N 0.820 121.310 120.400 0.149 0.000 2.116 382 D HA -0.095 4.566 4.640 0.035 0.000 0.193 382 D C 1.643 178.140 176.300 0.330 0.000 0.998 382 D CA 1.028 55.155 54.000 0.211 0.000 0.836 382 D CB -0.360 40.584 40.800 0.240 0.000 0.951 382 D HN 0.290 nan 8.370 nan 0.000 0.449 383 F N 0.661 120.635 119.950 0.040 0.000 2.269 383 F HA -0.062 4.485 4.527 0.033 0.000 0.301 383 F C 2.303 178.085 175.800 -0.030 0.000 1.082 383 F CA 0.104 58.108 58.000 0.007 0.000 1.360 383 F CB -0.731 38.282 39.000 0.022 0.000 1.041 383 F HN 0.003 nan 8.300 nan 0.000 0.512 384 L N -0.253 121.035 121.223 0.109 0.000 2.275 384 L HA -0.081 4.280 4.340 0.035 0.000 0.215 384 L C 0.729 177.636 176.870 0.061 0.000 1.119 384 L CA 1.228 56.076 54.840 0.014 0.000 0.790 384 L CB -0.715 41.318 42.059 -0.044 0.000 0.919 384 L HN 0.011 nan 8.230 nan 0.000 0.443 385 E N 0.554 120.809 120.200 0.093 0.000 2.266 385 E HA 0.250 4.621 4.350 0.035 0.000 0.277 385 E C 0.204 176.846 176.600 0.071 0.000 1.018 385 E CA -0.473 55.976 56.400 0.080 0.000 0.840 385 E CB 1.379 31.131 29.700 0.087 0.000 1.082 385 E HN 0.065 nan 8.360 nan 0.000 0.395 386 R N 1.521 122.057 120.500 0.059 0.000 2.652 386 R HA 0.464 4.825 4.340 0.035 0.000 0.272 386 R C 0.713 177.047 176.300 0.056 0.000 1.162 386 R CA -0.290 55.842 56.100 0.053 0.000 1.199 386 R CB 0.260 30.590 30.300 0.052 0.000 1.166 386 R HN 0.617 nan 8.270 nan 0.000 0.597 387 M N -0.922 118.713 119.600 0.058 0.000 2.550 387 M HA 0.562 5.063 4.480 0.035 0.000 0.292 387 M C -2.804 173.538 176.300 0.070 0.000 1.221 387 M CA -2.375 52.962 55.300 0.060 0.000 0.873 387 M CB 2.596 35.230 32.600 0.056 0.000 1.727 387 M HN 0.046 nan 8.290 nan 0.000 0.459 388 P HA 0.298 nan 4.420 nan 0.000 0.274 388 P C -0.153 177.210 177.300 0.105 0.000 1.231 388 P CA -0.308 62.835 63.100 0.070 0.000 0.790 388 P CB 0.638 32.372 31.700 0.057 0.000 0.951 389 R N 1.737 122.307 120.500 0.117 0.000 2.103 389 R HA -0.226 4.135 4.340 0.035 0.000 0.242 389 R C 2.353 178.790 176.300 0.229 0.000 1.142 389 R CA 2.285 58.511 56.100 0.210 0.000 0.960 389 R CB -1.145 29.218 30.300 0.105 0.000 0.858 389 R HN 0.617 nan 8.270 nan 0.000 0.439 390 E N 1.644 121.924 120.200 0.133 0.000 2.070 390 E HA -0.289 4.082 4.350 0.035 0.000 0.197 390 E C 1.748 178.400 176.600 0.087 0.000 1.004 390 E CA 1.761 58.223 56.400 0.103 0.000 0.805 390 E CB -0.657 29.083 29.700 0.066 0.000 0.744 390 E HN 0.643 nan 8.360 nan 0.000 0.451 391 E N -0.558 119.689 120.200 0.078 0.000 2.051 391 E HA -0.058 4.313 4.350 0.035 0.000 0.192 391 E C 2.445 179.077 176.600 0.055 0.000 0.991 391 E CA 0.927 57.364 56.400 0.062 0.000 0.799 391 E CB -0.248 29.487 29.700 0.058 0.000 0.748 391 E HN 0.517 nan 8.360 nan 0.000 0.449 392 A N 0.254 123.113 122.820 0.065 0.000 1.908 392 A HA -0.202 4.140 4.320 0.035 0.000 0.218 392 A C 2.371 179.879 177.584 -0.127 0.000 1.181 392 A CA 2.125 54.152 52.037 -0.017 0.000 0.627 392 A CB -0.995 18.037 19.000 0.052 0.000 0.818 392 A HN 0.308 nan 8.150 nan 0.000 0.445 393 T N 0.166 114.714 114.554 -0.011 0.000 2.746 393 T HA -0.149 4.223 4.350 0.035 0.000 0.267 393 T C 1.708 176.389 174.700 -0.030 0.000 1.039 393 T CA 1.706 63.797 62.100 -0.015 0.000 1.142 393 T CB -0.309 68.639 68.868 0.133 0.000 0.866 393 T HN 0.695 nan 8.240 nan 0.000 0.444 394 E N 0.501 120.700 120.200 -0.002 0.000 2.150 394 E HA -0.032 4.339 4.350 0.035 0.000 0.193 394 E C 2.157 178.735 176.600 -0.037 0.000 0.985 394 E CA 0.731 57.121 56.400 -0.016 0.000 0.814 394 E CB -0.226 29.478 29.700 0.007 0.000 0.752 394 E HN 0.494 nan 8.360 nan 0.000 0.466 395 I N 1.282 121.858 120.570 0.011 0.000 2.163 395 I HA -0.219 3.972 4.170 0.035 0.000 0.240 395 I C 2.756 178.873 176.117 0.001 0.000 1.081 395 I CA 0.947 62.304 61.300 0.096 0.000 1.353 395 I CB -0.284 37.797 38.000 0.135 0.000 1.054 395 I HN 0.089 nan 8.210 nan 0.000 0.407 396 E N 0.971 121.129 120.200 -0.070 0.000 2.118 396 E HA -0.251 4.121 4.350 0.035 0.000 0.195 396 E C 2.086 178.645 176.600 -0.069 0.000 0.992 396 E CA 1.505 57.853 56.400 -0.087 0.000 0.804 396 E CB -0.023 29.568 29.700 -0.183 0.000 0.741 396 E HN 0.436 nan 8.360 nan 0.000 0.458 397 Q N -0.136 119.616 119.800 -0.079 0.000 2.079 397 Q HA -0.075 4.286 4.340 0.035 0.000 0.200 397 Q C 2.300 178.224 176.000 -0.127 0.000 0.974 397 Q CA 1.776 57.532 55.803 -0.079 0.000 0.840 397 Q CB -0.835 27.863 28.738 -0.067 0.000 0.898 397 Q HN 0.308 nan 8.270 nan 0.000 0.430 398 T N 1.173 115.600 114.554 -0.211 0.000 2.720 398 T HA -0.105 4.266 4.350 0.035 0.000 0.268 398 T C 2.101 176.640 174.700 -0.267 0.000 1.037 398 T CA 1.478 63.364 62.100 -0.357 0.000 1.144 398 T CB -0.253 68.137 68.868 -0.795 0.000 0.864 398 T HN 0.042 nan 8.240 nan 0.000 0.444 399 V N 1.310 121.124 119.914 -0.166 0.000 2.307 399 V HA -0.186 3.955 4.120 0.035 0.000 0.245 399 V C 2.629 178.708 176.094 -0.026 0.000 1.045 399 V CA 1.810 64.078 62.300 -0.053 0.000 1.024 399 V CB -0.701 31.137 31.823 0.025 0.000 0.651 399 V HN 0.479 nan 8.190 nan 0.000 0.449 400 Q N 0.211 119.992 119.800 -0.030 0.000 2.050 400 Q HA -0.245 4.117 4.340 0.035 0.000 0.202 400 Q C 2.333 178.319 176.000 -0.022 0.000 0.980 400 Q CA 1.855 57.653 55.803 -0.009 0.000 0.840 400 Q CB -0.073 28.659 28.738 -0.009 0.000 0.898 400 Q HN 0.590 nan 8.270 nan 0.000 0.424 401 K N -0.047 120.318 120.400 -0.058 0.000 2.032 401 K HA -0.145 4.197 4.320 0.035 0.000 0.209 401 K C 2.111 178.660 176.600 -0.084 0.000 1.048 401 K CA 1.236 57.479 56.287 -0.074 0.000 0.927 401 K CB -0.244 32.197 32.500 -0.098 0.000 0.712 401 K HN 0.275 nan 8.250 nan 0.000 0.441 402 A N 1.283 124.054 122.820 -0.082 0.000 1.972 402 A HA -0.090 4.252 4.320 0.035 0.000 0.219 402 A C 2.277 179.884 177.584 0.037 0.000 1.169 402 A CA 1.818 53.815 52.037 -0.067 0.000 0.635 402 A CB -0.469 18.512 19.000 -0.031 0.000 0.810 402 A HN 0.358 nan 8.150 nan 0.000 0.446 403 A N -0.833 122.046 122.820 0.098 0.000 1.903 403 A HA -0.056 4.285 4.320 0.035 0.000 0.213 403 A C 1.985 179.674 177.584 0.176 0.000 1.185 403 A CA 1.140 53.311 52.037 0.224 0.000 0.628 403 A CB -0.395 18.689 19.000 0.140 0.000 0.830 403 A HN 0.585 nan 8.150 nan 0.000 0.446 404 Q N -0.354 119.480 119.800 0.058 0.000 2.488 404 Q HA 0.074 4.436 4.340 0.035 0.000 0.211 404 Q C 2.009 177.994 176.000 -0.025 0.000 0.967 404 Q CA 0.653 56.473 55.803 0.030 0.000 0.926 404 Q CB -0.240 28.498 28.738 0.001 0.000 0.992 404 Q HN 0.681 nan 8.270 nan 0.000 0.506 405 A N -0.058 122.688 122.820 -0.125 0.000 1.970 405 A HA -0.057 4.284 4.320 0.035 0.000 0.216 405 A C 1.487 178.899 177.584 -0.287 0.000 1.170 405 A CA 0.702 52.579 52.037 -0.267 0.000 0.645 405 A CB -0.320 18.409 19.000 -0.452 0.000 0.816 405 A HN 0.311 nan 8.150 nan 0.000 0.447 406 F N -0.669 119.275 119.950 -0.010 0.000 2.416 406 F HA 0.169 4.717 4.527 0.035 0.000 0.296 406 F C 0.876 176.679 175.800 0.003 0.000 1.099 406 F CA 0.677 58.673 58.000 -0.007 0.000 1.427 406 F CB 0.378 39.374 39.000 -0.007 0.000 1.079 406 F HN 0.188 nan 8.300 nan 0.000 0.536 407 N N -0.687 118.123 118.700 0.183 0.000 2.905 407 N HA -0.016 4.746 4.740 0.035 0.000 0.255 407 N C 0.347 175.926 175.510 0.115 0.000 1.199 407 N CA 0.367 53.501 53.050 0.139 0.000 0.911 407 N CB 1.221 39.804 38.487 0.160 0.000 1.550 407 N HN -0.031 nan 8.380 nan 0.000 0.599 408 S N 0.831 116.574 115.700 0.072 0.000 2.442 408 S HA -0.058 4.434 4.470 0.035 0.000 0.236 408 S C 1.770 176.387 174.600 0.029 0.000 1.007 408 S CA 1.250 59.473 58.200 0.037 0.000 0.965 408 S CB -0.176 63.034 63.200 0.016 0.000 0.773 408 S HN 0.566 nan 8.310 nan 0.000 0.504 409 G N 1.186 110.030 108.800 0.073 0.000 2.650 409 G HA2 0.218 4.200 3.960 0.035 0.000 0.214 409 G HA3 0.218 4.200 3.960 0.035 0.000 0.214 409 G C 0.479 175.245 174.900 -0.223 0.000 1.136 409 G CA -0.280 44.783 45.100 -0.063 0.000 0.789 409 G HN 0.475 nan 8.290 nan 0.000 0.536 410 L N 0.805 122.031 121.223 0.006 0.000 2.514 410 L HA 0.190 4.551 4.340 0.035 0.000 0.280 410 L C 0.113 176.941 176.870 -0.070 0.000 1.223 410 L CA -0.048 54.791 54.840 -0.000 0.000 0.864 410 L CB 0.755 42.877 42.059 0.106 0.000 1.118 410 L HN -0.002 nan 8.230 nan 0.000 0.494 411 L N 2.704 123.861 121.223 -0.110 0.000 2.307 411 L HA 0.424 4.785 4.340 0.035 0.000 0.284 411 L C -0.802 176.063 176.870 -0.009 0.000 1.023 411 L CA -0.442 54.345 54.840 -0.089 0.000 0.810 411 L CB 1.725 43.665 42.059 -0.199 0.000 1.231 411 L HN 0.644 nan 8.230 nan 0.000 0.423 412 C N 3.355 122.689 119.300 0.056 0.000 2.396 412 C HA 0.717 5.199 4.460 0.035 0.000 0.321 412 C C -0.106 174.967 174.990 0.138 0.000 1.233 412 C CA -0.785 58.291 59.018 0.096 0.000 1.440 412 C CB 1.467 29.244 27.740 0.062 0.000 2.110 412 C HN 0.502 nan 8.230 nan 0.000 0.473 413 V N 2.852 122.877 119.914 0.185 0.000 2.524 413 V HA 0.648 4.789 4.120 0.035 0.000 0.297 413 V C 0.279 176.456 176.094 0.138 0.000 1.035 413 V CA -0.405 62.011 62.300 0.193 0.000 0.867 413 V CB 1.556 33.550 31.823 0.285 0.000 1.004 413 V HN 1.049 nan 8.190 nan 0.000 0.426 414 A N 3.629 126.497 122.820 0.080 0.000 2.409 414 A HA 0.550 4.891 4.320 0.035 0.000 0.267 414 A C 0.428 178.102 177.584 0.150 0.000 1.127 414 A CA -0.031 52.008 52.037 0.005 0.000 0.795 414 A CB 0.052 18.856 19.000 -0.326 0.000 1.061 414 A HN 0.938 nan 8.150 nan 0.000 0.502 415 C N 1.471 120.855 119.300 0.140 0.000 2.030 415 C HA 0.898 5.379 4.460 0.035 0.000 0.143 415 C C 1.848 176.949 174.990 0.185 0.000 2.898 415 C CA 0.457 59.582 59.018 0.179 0.000 1.932 415 C CB -0.665 27.189 27.740 0.191 0.000 2.700 415 C HN 1.745 nan 8.230 nan 0.000 0.308 416 G N 0.998 109.894 108.800 0.160 0.000 2.578 416 G HA2 -0.315 3.667 3.960 0.035 0.000 0.284 416 G HA3 -0.315 3.667 3.960 0.035 0.000 0.284 416 G C 1.073 176.042 174.900 0.115 0.000 1.283 416 G CA 1.391 46.568 45.100 0.128 0.000 0.944 416 G HN 1.575 nan 8.290 nan 0.000 0.558 417 S N -1.381 114.380 115.700 0.101 0.000 2.402 417 S HA -0.238 4.253 4.470 0.035 0.000 0.233 417 S C 2.025 176.679 174.600 0.091 0.000 1.030 417 S CA 2.360 60.606 58.200 0.077 0.000 1.003 417 S CB -0.499 62.744 63.200 0.072 0.000 0.813 417 S HN 1.213 nan 8.310 nan 0.000 0.477 418 Y N 2.594 122.910 120.300 0.026 0.000 2.128 418 Y HA -0.098 4.473 4.550 0.035 0.000 0.284 418 Y C 2.791 178.704 175.900 0.023 0.000 1.154 418 Y CA 1.993 60.109 58.100 0.026 0.000 1.149 418 Y CB -0.361 38.121 38.460 0.036 0.000 0.976 418 Y HN 0.225 nan 8.280 nan 0.000 0.505 419 R N 0.356 120.973 120.500 0.196 0.000 2.148 419 R HA -0.033 4.328 4.340 0.035 0.000 0.223 419 R C 1.834 178.123 176.300 -0.019 0.000 1.088 419 R CA 0.915 57.074 56.100 0.097 0.000 0.985 419 R CB -0.108 30.281 30.300 0.148 0.000 0.880 419 R HN 0.264 nan 8.270 nan 0.000 0.451 420 R N -0.381 120.104 120.500 -0.025 0.000 2.328 420 R HA 0.067 4.428 4.340 0.035 0.000 0.200 420 R C 0.597 176.838 176.300 -0.099 0.000 0.983 420 R CA 0.665 56.723 56.100 -0.070 0.000 1.062 420 R CB 0.339 30.604 30.300 -0.060 0.000 0.956 420 R HN 0.493 nan 8.270 nan 0.000 0.479 421 G N 1.871 110.589 108.800 -0.137 0.000 2.153 421 G HA2 -0.262 3.719 3.960 0.035 0.000 0.252 421 G HA3 -0.262 3.719 3.960 0.035 0.000 0.252 421 G C -0.029 174.796 174.900 -0.125 0.000 0.994 421 G CA 0.026 45.029 45.100 -0.162 0.000 0.698 421 G HN 0.117 nan 8.290 nan 0.000 0.521 422 K N -0.193 120.152 120.400 -0.092 0.000 2.219 422 K HA 0.597 4.938 4.320 0.035 0.000 0.258 422 K C 1.577 178.148 176.600 -0.047 0.000 1.008 422 K CA 0.220 56.479 56.287 -0.046 0.000 0.928 422 K CB 0.681 33.178 32.500 -0.005 0.000 0.983 422 K HN 0.432 nan 8.250 nan 0.000 0.484 423 A N 1.036 123.844 122.820 -0.019 0.000 2.016 423 A HA -0.033 4.308 4.320 0.035 0.000 0.217 423 A C 0.833 178.431 177.584 0.023 0.000 1.162 423 A CA 1.408 53.441 52.037 -0.007 0.000 0.662 423 A CB -0.208 18.792 19.000 0.000 0.000 0.812 423 A HN 0.772 nan 8.150 nan 0.000 0.450 424 T N -4.099 110.476 114.554 0.034 0.000 2.916 424 T HA 0.601 4.973 4.350 0.035 0.000 0.292 424 T C -0.799 173.942 174.700 0.069 0.000 1.055 424 T CA -0.848 61.285 62.100 0.055 0.000 1.009 424 T CB 1.564 70.461 68.868 0.048 0.000 1.118 424 T HN 0.260 nan 8.240 nan 0.000 0.497 425 C N 0.743 120.093 119.300 0.082 0.000 2.698 425 C HA 0.803 5.284 4.460 0.035 0.000 0.309 425 C C 1.657 176.682 174.990 0.059 0.000 1.186 425 C CA -0.599 58.471 59.018 0.086 0.000 1.474 425 C CB 1.289 29.109 27.740 0.132 0.000 2.020 425 C HN 1.212 nan 8.230 nan 0.000 0.474 426 G N 0.695 109.522 108.800 0.045 0.000 2.880 426 G HA2 0.362 4.344 3.960 0.035 0.000 0.209 426 G HA3 0.362 4.344 3.960 0.035 0.000 0.209 426 G C -0.010 174.880 174.900 -0.017 0.000 1.157 426 G CA 0.700 45.813 45.100 0.021 0.000 0.779 426 G HN 0.923 nan 8.290 nan 0.000 0.539 427 D N -1.771 118.628 120.400 -0.003 0.000 2.764 427 D HA 0.244 4.906 4.640 0.035 0.000 0.293 427 D C -1.519 174.780 176.300 -0.002 0.000 1.287 427 D CA -0.552 53.425 54.000 -0.037 0.000 0.768 427 D CB 1.143 41.912 40.800 -0.052 0.000 1.288 427 D HN -0.070 nan 8.370 nan 0.000 0.426 428 V N 0.363 120.264 119.914 -0.022 0.000 2.531 428 V HA 0.454 4.595 4.120 0.035 0.000 0.301 428 V C -1.234 174.856 176.094 -0.007 0.000 1.034 428 V CA -0.684 61.605 62.300 -0.019 0.000 0.865 428 V CB 1.668 33.463 31.823 -0.047 0.000 0.995 428 V HN 0.497 nan 8.190 nan 0.000 0.424 429 D N 3.386 123.790 120.400 0.007 0.000 2.441 429 D HA 0.426 5.087 4.640 0.035 0.000 0.231 429 D C -0.436 175.865 176.300 0.001 0.000 1.073 429 D CA -0.107 53.893 54.000 0.000 0.000 0.850 429 D CB 2.047 42.861 40.800 0.023 0.000 1.062 429 D HN 0.241 nan 8.370 nan 0.000 0.524 430 V N 3.450 123.369 119.914 0.008 0.000 2.348 430 V HA 0.191 4.333 4.120 0.035 0.000 0.270 430 V C -0.041 176.085 176.094 0.053 0.000 1.037 430 V CA -0.760 61.561 62.300 0.035 0.000 0.872 430 V CB 1.105 32.956 31.823 0.047 0.000 1.002 430 V HN 0.337 nan 8.190 nan 0.000 0.464 431 L N 7.877 129.161 121.223 0.101 0.000 2.292 431 L HA 0.633 4.994 4.340 0.035 0.000 0.284 431 L C -0.434 176.572 176.870 0.226 0.000 1.065 431 L CA 0.429 55.369 54.840 0.166 0.000 0.806 431 L CB 0.785 42.999 42.059 0.258 0.000 1.175 431 L HN 0.507 nan 8.230 nan 0.000 0.431 432 I N 4.416 125.101 120.570 0.192 0.000 2.582 432 I HA 0.586 4.778 4.170 0.035 0.000 0.292 432 I C -0.146 176.027 176.117 0.092 0.000 1.066 432 I CA -0.358 61.023 61.300 0.134 0.000 1.053 432 I CB 2.246 40.328 38.000 0.135 0.000 1.241 432 I HN 0.656 nan 8.210 nan 0.000 0.421 433 T N 2.879 117.413 114.554 -0.034 0.000 2.711 433 T HA 0.373 4.744 4.350 0.035 0.000 0.302 433 T C -2.000 172.675 174.700 -0.042 0.000 1.373 433 T CA -0.462 61.595 62.100 -0.070 0.000 1.000 433 T CB 1.683 70.408 68.868 -0.239 0.000 1.483 433 T HN 0.635 nan 8.240 nan 0.000 0.499 434 H N 0.854 119.864 119.070 -0.099 0.000 2.667 434 H HA 0.392 4.969 4.556 0.035 0.000 0.353 434 H C -2.306 172.831 175.328 -0.318 0.000 1.072 434 H CA -1.844 54.128 56.048 -0.126 0.000 1.214 434 H CB 2.613 32.378 29.762 0.006 0.000 1.600 434 H HN 0.314 nan 8.280 nan 0.000 0.527 435 P HA -0.162 nan 4.420 nan 0.000 0.217 435 P C 0.768 177.752 177.300 -0.528 0.000 1.148 435 P CA 1.605 64.070 63.100 -1.060 0.000 0.828 435 P CB 0.216 31.471 31.700 -0.741 0.000 0.783 436 D N -1.882 118.536 120.400 0.030 0.000 2.378 436 D HA 0.029 4.690 4.640 0.035 0.000 0.227 436 D C 1.476 177.828 176.300 0.087 0.000 1.012 436 D CA 0.894 54.934 54.000 0.067 0.000 0.905 436 D CB -1.048 39.822 40.800 0.116 0.000 0.895 436 D HN 0.233 nan 8.370 nan 0.000 0.532 437 G N 0.290 109.163 108.800 0.122 0.000 2.225 437 G HA2 -0.373 3.608 3.960 0.035 0.000 0.254 437 G HA3 -0.373 3.608 3.960 0.035 0.000 0.254 437 G C 1.315 176.373 174.900 0.263 0.000 0.988 437 G CA 0.340 45.553 45.100 0.188 0.000 0.625 437 G HN 0.475 nan 8.290 nan 0.000 0.527 438 R N -0.757 119.889 120.500 0.243 0.000 2.637 438 R HA 0.219 4.580 4.340 0.035 0.000 0.262 438 R C 2.008 178.305 176.300 -0.005 0.000 0.959 438 R CA 0.567 56.779 56.100 0.186 0.000 1.061 438 R CB -0.041 30.291 30.300 0.054 0.000 1.610 438 R HN 0.211 nan 8.270 nan 0.000 0.548 439 S N 1.227 116.882 115.700 -0.074 0.000 2.547 439 S HA -0.101 4.390 4.470 0.035 0.000 0.235 439 S C 1.503 176.018 174.600 -0.142 0.000 0.980 439 S CA 0.879 58.906 58.200 -0.288 0.000 0.941 439 S CB -0.323 62.365 63.200 -0.854 0.000 0.763 439 S HN 0.465 nan 8.310 nan 0.000 0.532 440 H N 1.069 120.117 119.070 -0.038 0.000 2.495 440 H HA 0.163 4.740 4.556 0.035 0.000 0.287 440 H C 0.587 175.927 175.328 0.020 0.000 1.033 440 H CA 0.191 56.263 56.048 0.040 0.000 1.307 440 H CB -0.416 29.399 29.762 0.088 0.000 1.401 440 H HN 0.252 nan 8.280 nan 0.000 0.555 441 R N 0.780 120.891 120.500 -0.647 0.000 2.623 441 R HA 0.174 4.535 4.340 0.035 0.000 0.271 441 R C 0.882 177.070 176.300 -0.188 0.000 1.043 441 R CA 0.802 56.651 56.100 -0.418 0.000 1.083 441 R CB 0.157 30.216 30.300 -0.402 0.000 0.974 441 R HN 0.591 nan 8.270 nan 0.000 0.436 442 G N 2.211 110.941 108.800 -0.116 0.000 2.198 442 G HA2 -0.256 3.725 3.960 0.035 0.000 0.257 442 G HA3 -0.256 3.725 3.960 0.035 0.000 0.257 442 G C 0.373 175.200 174.900 -0.122 0.000 1.042 442 G CA 0.204 45.248 45.100 -0.094 0.000 0.791 442 G HN 0.665 nan 8.290 nan 0.000 0.502 443 I N -2.065 118.458 120.570 -0.079 0.000 4.033 443 I HA 0.193 4.385 4.170 0.035 0.000 0.296 443 I C 2.169 178.224 176.117 -0.102 0.000 1.210 443 I CA 0.041 61.261 61.300 -0.134 0.000 1.341 443 I CB -0.251 37.740 38.000 -0.016 0.000 1.369 443 I HN 0.169 nan 8.210 nan 0.000 0.453 444 F N 1.750 121.637 119.950 -0.105 0.000 2.043 444 F HA -0.367 4.181 4.527 0.035 0.000 0.297 444 F C 2.777 178.508 175.800 -0.116 0.000 1.118 444 F CA 2.340 60.297 58.000 -0.071 0.000 1.202 444 F CB -0.449 38.542 39.000 -0.015 0.000 0.965 444 F HN -0.024 nan 8.300 nan 0.000 0.482 445 S N 0.286 115.987 115.700 0.002 0.000 2.353 445 S HA -0.254 4.237 4.470 0.035 0.000 0.222 445 S C 2.122 176.579 174.600 -0.238 0.000 1.035 445 S CA 1.651 59.782 58.200 -0.115 0.000 1.025 445 S CB -0.526 62.681 63.200 0.011 0.000 0.902 445 S HN 0.594 nan 8.310 nan 0.000 0.440 446 R N 0.497 120.813 120.500 -0.307 0.000 2.316 446 R HA 0.110 4.471 4.340 0.035 0.000 0.202 446 R C 2.073 178.085 176.300 -0.479 0.000 1.029 446 R CA 0.813 56.665 56.100 -0.412 0.000 1.018 446 R CB -0.425 29.526 30.300 -0.583 0.000 0.888 446 R HN 0.431 nan 8.270 nan 0.000 0.471 447 L N 0.956 121.922 121.223 -0.428 0.000 2.102 447 L HA 0.084 4.446 4.340 0.035 0.000 0.202 447 L C 1.953 178.716 176.870 -0.178 0.000 1.076 447 L CA 1.307 56.032 54.840 -0.193 0.000 0.761 447 L CB -0.327 41.630 42.059 -0.170 0.000 0.921 447 L HN 0.159 nan 8.230 nan 0.000 0.444 448 L N -0.192 120.813 121.223 -0.363 0.000 2.012 448 L HA -0.234 4.127 4.340 0.035 0.000 0.210 448 L C 2.339 179.082 176.870 -0.212 0.000 1.073 448 L CA 1.517 56.115 54.840 -0.404 0.000 0.748 448 L CB -0.979 40.728 42.059 -0.587 0.000 0.891 448 L HN 0.316 nan 8.230 nan 0.000 0.431 449 D N -0.626 119.682 120.400 -0.153 0.000 2.123 449 D HA -0.206 4.455 4.640 0.035 0.000 0.196 449 D C 2.361 178.657 176.300 -0.006 0.000 0.992 449 D CA 1.785 55.746 54.000 -0.065 0.000 0.833 449 D CB -0.055 40.719 40.800 -0.044 0.000 0.954 449 D HN 0.203 nan 8.370 nan 0.000 0.455 450 S N -0.152 115.576 115.700 0.047 0.000 2.382 450 S HA -0.068 4.424 4.470 0.035 0.000 0.228 450 S C 2.107 176.731 174.600 0.041 0.000 1.027 450 S CA 0.502 58.757 58.200 0.092 0.000 0.991 450 S CB -0.171 63.164 63.200 0.226 0.000 0.823 450 S HN 0.197 nan 8.310 nan 0.000 0.469 451 L N 0.497 121.733 121.223 0.022 0.000 2.291 451 L HA 0.070 4.432 4.340 0.035 0.000 0.214 451 L C 2.834 179.752 176.870 0.080 0.000 1.120 451 L CA 0.713 55.593 54.840 0.066 0.000 0.799 451 L CB -0.325 41.778 42.059 0.073 0.000 0.925 451 L HN 0.270 nan 8.230 nan 0.000 0.446 452 R N -0.311 120.199 120.500 0.017 0.000 2.100 452 R HA -0.082 4.279 4.340 0.035 0.000 0.220 452 R C 2.639 178.959 176.300 0.032 0.000 1.091 452 R CA 1.183 57.295 56.100 0.019 0.000 0.986 452 R CB -0.415 29.878 30.300 -0.011 0.000 0.888 452 R HN 0.415 nan 8.270 nan 0.000 0.444 453 Q N 1.723 121.539 119.800 0.026 0.000 2.061 453 Q HA -0.186 4.175 4.340 0.035 0.000 0.204 453 Q C 1.673 177.690 176.000 0.029 0.000 0.984 453 Q CA 1.883 57.700 55.803 0.023 0.000 0.846 453 Q CB -0.704 28.046 28.738 0.019 0.000 0.902 453 Q HN 0.542 nan 8.270 nan 0.000 0.421 454 E N -0.864 119.357 120.200 0.036 0.000 2.515 454 E HA 0.216 4.587 4.350 0.035 0.000 0.201 454 E C 1.092 177.739 176.600 0.078 0.000 1.071 454 E CA 0.111 56.534 56.400 0.038 0.000 0.880 454 E CB -0.195 29.515 29.700 0.016 0.000 0.828 454 E HN 0.791 nan 8.360 nan 0.000 0.540 455 G N 0.941 109.792 108.800 0.085 0.000 2.179 455 G HA2 -0.326 3.655 3.960 0.035 0.000 0.257 455 G HA3 -0.326 3.655 3.960 0.035 0.000 0.257 455 G C 0.422 175.410 174.900 0.146 0.000 1.010 455 G CA 0.475 45.629 45.100 0.090 0.000 0.736 455 G HN 0.408 nan 8.290 nan 0.000 0.513 456 F N 0.172 120.116 119.950 -0.010 0.000 2.270 456 F HA 0.389 4.937 4.527 0.035 0.000 0.295 456 F C 1.461 177.266 175.800 0.009 0.000 1.087 456 F CA 0.283 58.276 58.000 -0.011 0.000 1.365 456 F CB 0.138 39.122 39.000 -0.026 0.000 1.056 456 F HN 0.124 nan 8.300 nan 0.000 0.506 457 L N 1.686 122.889 121.223 -0.034 0.000 2.278 457 L HA 0.180 4.541 4.340 0.035 0.000 0.287 457 L C 1.471 178.331 176.870 -0.016 0.000 1.072 457 L CA 0.120 54.903 54.840 -0.094 0.000 0.819 457 L CB 0.992 43.030 42.059 -0.035 0.000 1.176 457 L HN 0.169 nan 8.230 nan 0.000 0.435 458 T N -1.653 112.895 114.554 -0.009 0.000 2.976 458 T HA 0.117 4.489 4.350 0.035 0.000 0.257 458 T C 0.237 174.982 174.700 0.076 0.000 1.051 458 T CA 0.299 62.442 62.100 0.071 0.000 1.141 458 T CB 0.111 69.088 68.868 0.182 0.000 0.881 458 T HN 0.568 nan 8.240 nan 0.000 0.461 459 D N -0.002 120.439 120.400 0.068 0.000 2.609 459 D HA 0.554 5.215 4.640 0.035 0.000 0.239 459 D C -1.923 174.410 176.300 0.056 0.000 1.229 459 D CA -0.747 53.291 54.000 0.063 0.000 0.808 459 D CB 1.419 42.263 40.800 0.074 0.000 1.448 459 D HN -0.022 nan 8.370 nan 0.000 0.433 460 D N 0.568 120.991 120.400 0.038 0.000 2.375 460 D HA 0.360 5.021 4.640 0.035 0.000 0.247 460 D C 0.394 176.634 176.300 -0.101 0.000 1.061 460 D CA -0.479 53.522 54.000 0.000 0.000 0.834 460 D CB 2.250 43.125 40.800 0.125 0.000 1.247 460 D HN 0.259 nan 8.370 nan 0.000 0.489 461 L N 0.547 121.614 121.223 -0.259 0.000 2.316 461 L HA 0.214 4.575 4.340 0.035 0.000 0.207 461 L C 0.244 177.053 176.870 -0.101 0.000 1.070 461 L CA 0.486 55.165 54.840 -0.268 0.000 0.820 461 L CB 0.559 42.198 42.059 -0.701 0.000 0.992 461 L HN 0.125 nan 8.230 nan 0.000 0.466 462 V N -0.107 119.726 119.914 -0.136 0.000 2.675 462 V HA 0.039 4.180 4.120 0.035 0.000 0.266 462 V C 0.888 176.996 176.094 0.023 0.000 0.974 462 V CA -0.045 62.253 62.300 -0.003 0.000 0.890 462 V CB 1.419 33.274 31.823 0.053 0.000 1.055 462 V HN 0.273 nan 8.190 nan 0.000 0.477 463 S N 2.233 118.009 115.700 0.127 0.000 2.419 463 S HA -0.112 4.379 4.470 0.035 0.000 0.235 463 S C 0.624 175.473 174.600 0.415 0.000 1.019 463 S CA 1.189 59.572 58.200 0.305 0.000 0.982 463 S CB 0.117 63.447 63.200 0.218 0.000 0.789 463 S HN 0.804 nan 8.310 nan 0.000 0.490 464 Q N -0.294 119.684 119.800 0.297 0.000 2.364 464 Q HA 0.327 4.688 4.340 0.035 0.000 0.257 464 Q C -2.146 173.941 176.000 0.145 0.000 0.956 464 Q CA -0.298 55.688 55.803 0.306 0.000 0.924 464 Q CB 1.483 30.406 28.738 0.309 0.000 1.413 464 Q HN 0.406 nan 8.270 nan 0.000 0.418 465 E N 3.556 123.805 120.200 0.082 0.000 2.216 465 E HA 0.212 4.583 4.350 0.035 0.000 0.260 465 E C -1.148 175.443 176.600 -0.016 0.000 0.880 465 E CA -0.443 55.987 56.400 0.050 0.000 0.765 465 E CB 1.253 31.001 29.700 0.080 0.000 1.174 465 E HN 0.501 nan 8.360 nan 0.000 0.417 466 E N 3.723 123.921 120.200 -0.005 0.000 2.014 466 E HA 0.149 4.520 4.350 0.035 0.000 0.275 466 E C -0.649 175.963 176.600 0.019 0.000 0.997 466 E CA -0.370 56.017 56.400 -0.021 0.000 0.804 466 E CB 0.763 30.453 29.700 -0.017 0.000 1.090 466 E HN 0.332 nan 8.360 nan 0.000 0.401 467 N N 2.844 121.573 118.700 0.048 0.000 2.800 467 N HA 0.222 4.983 4.740 0.035 0.000 0.240 467 N C 0.457 176.042 175.510 0.125 0.000 1.096 467 N CA 0.448 53.564 53.050 0.110 0.000 0.877 467 N CB 0.672 39.256 38.487 0.162 0.000 1.138 467 N HN 0.678 nan 8.380 nan 0.000 0.509 468 G N 2.744 111.544 108.800 -0.000 0.000 2.527 468 G HA2 -0.310 3.671 3.960 0.035 0.000 0.268 468 G HA3 -0.310 3.671 3.960 0.035 0.000 0.268 468 G C 0.311 175.197 174.900 -0.023 0.000 1.175 468 G CA -0.043 44.996 45.100 -0.100 0.000 0.962 468 G HN 0.577 nan 8.290 nan 0.000 0.560 469 Q N 0.418 120.214 119.800 -0.007 0.000 2.365 469 Q HA 0.176 4.537 4.340 0.035 0.000 0.203 469 Q C 1.170 177.229 176.000 0.099 0.000 0.929 469 Q CA 0.279 56.115 55.803 0.055 0.000 0.948 469 Q CB 0.315 29.103 28.738 0.082 0.000 1.043 469 Q HN 0.511 nan 8.270 nan 0.000 0.505 470 Q N 1.037 120.906 119.800 0.116 0.000 2.256 470 Q HA 0.178 4.539 4.340 0.035 0.000 0.254 470 Q C -1.010 174.978 176.000 -0.019 0.000 0.916 470 Q CA -0.062 55.808 55.803 0.111 0.000 0.932 470 Q CB 0.923 29.787 28.738 0.210 0.000 1.207 470 Q HN 0.107 nan 8.270 nan 0.000 0.426 471 Q N 2.909 122.623 119.800 -0.142 0.000 2.333 471 Q HA 0.388 4.749 4.340 0.035 0.000 0.265 471 Q C -1.285 174.430 176.000 -0.476 0.000 0.989 471 Q CA -0.474 55.026 55.803 -0.504 0.000 0.842 471 Q CB 2.110 30.287 28.738 -0.935 0.000 1.262 471 Q HN 0.295 nan 8.270 nan 0.000 0.451 472 K N 2.344 122.567 120.400 -0.296 0.000 2.378 472 K HA 0.384 4.725 4.320 0.035 0.000 0.252 472 K C -1.943 174.858 176.600 0.336 0.000 0.931 472 K CA -0.710 55.610 56.287 0.055 0.000 0.794 472 K CB 1.379 33.917 32.500 0.064 0.000 1.181 472 K HN 0.564 nan 8.250 nan 0.000 0.425 473 Y N 4.883 125.410 120.300 0.379 0.000 2.364 473 Y HA 0.483 5.055 4.550 0.036 0.000 0.340 473 Y C -1.710 174.264 175.900 0.123 0.000 0.975 473 Y CA -0.860 57.424 58.100 0.306 0.000 1.089 473 Y CB 1.051 39.634 38.460 0.206 0.000 1.192 473 Y HN 0.433 nan 8.280 nan 0.000 0.454 474 L N 7.195 128.023 121.223 -0.658 0.000 2.349 474 L HA 0.847 5.208 4.340 0.035 0.000 0.278 474 L C 0.105 176.366 176.870 -1.016 0.000 0.996 474 L CA -0.488 53.991 54.840 -0.602 0.000 0.825 474 L CB 1.441 43.366 42.059 -0.223 0.000 1.243 474 L HN 0.934 nan 8.230 nan 0.000 0.412 475 G N 2.302 110.582 108.800 -0.867 0.000 2.664 475 G HA2 0.646 4.627 3.960 0.035 0.000 0.303 475 G HA3 0.646 4.627 3.960 0.035 0.000 0.303 475 G C -1.766 172.959 174.900 -0.292 0.000 1.243 475 G CA -0.393 44.359 45.100 -0.581 0.000 0.826 475 G HN 0.192 nan 8.290 nan 0.000 0.498 476 V N -0.019 119.827 119.914 -0.114 0.000 2.656 476 V HA 0.640 4.781 4.120 0.035 0.000 0.307 476 V C 0.156 176.168 176.094 -0.138 0.000 1.051 476 V CA -0.589 61.656 62.300 -0.092 0.000 0.893 476 V CB 0.853 32.677 31.823 0.002 0.000 0.999 476 V HN 1.411 nan 8.190 nan 0.000 0.426 477 C N 3.522 122.667 119.300 -0.259 0.000 2.971 477 C HA 0.986 5.468 4.460 0.035 0.000 0.310 477 C C -0.638 174.088 174.990 -0.440 0.000 1.285 477 C CA -0.929 57.732 59.018 -0.595 0.000 1.593 477 C CB 2.005 29.038 27.740 -1.179 0.000 2.076 477 C HN 1.066 nan 8.230 nan 0.000 0.472 478 R N 1.530 121.730 120.500 -0.499 0.000 2.508 478 R HA 0.564 4.926 4.340 0.035 0.000 0.283 478 R C -1.613 174.706 176.300 0.032 0.000 1.120 478 R CA -0.571 55.384 56.100 -0.240 0.000 0.958 478 R CB 1.095 31.172 30.300 -0.371 0.000 1.215 478 R HN 0.949 nan 8.270 nan 0.000 0.427 479 L N 5.623 126.926 121.223 0.133 0.000 2.453 479 L HA 0.292 4.653 4.340 0.035 0.000 0.272 479 L C -1.851 175.074 176.870 0.091 0.000 1.182 479 L CA -1.685 53.278 54.840 0.205 0.000 0.858 479 L CB 0.635 42.773 42.059 0.133 0.000 1.120 479 L HN 0.443 nan 8.230 nan 0.000 0.474 480 P HA 0.242 nan 4.420 nan 0.000 0.266 480 P C -0.012 177.300 177.300 0.021 0.000 1.195 480 P CA 0.235 63.360 63.100 0.043 0.000 0.768 480 P CB 0.818 32.538 31.700 0.034 0.000 0.838 481 G N 2.374 111.181 108.800 0.011 0.000 2.347 481 G HA2 0.167 4.148 3.960 0.035 0.000 0.477 481 G HA3 0.167 4.148 3.960 0.035 0.000 0.477 481 G C -3.236 171.665 174.900 0.002 0.000 1.349 481 G CA -0.928 44.175 45.100 0.006 0.000 1.000 481 G HN 0.499 nan 8.290 nan 0.000 0.605 482 P HA 0.535 nan 4.420 nan 0.000 0.282 482 P C 0.877 178.179 177.300 0.004 0.000 1.259 482 P CA 0.941 64.043 63.100 0.004 0.000 0.826 482 P CB 1.242 32.946 31.700 0.007 0.000 1.064 483 G N 0.999 109.802 108.800 0.005 0.000 2.225 483 G HA2 -0.206 3.775 3.960 0.035 0.000 0.267 483 G HA3 -0.206 3.775 3.960 0.035 0.000 0.267 483 G C 0.185 175.086 174.900 0.003 0.000 1.024 483 G CA -0.150 44.955 45.100 0.009 0.000 0.784 483 G HN 0.593 nan 8.290 nan 0.000 0.507 484 R N -0.048 120.442 120.500 -0.016 0.000 2.368 484 R HA 0.528 4.890 4.340 0.035 0.000 0.302 484 R C 0.871 177.127 176.300 -0.073 0.000 1.002 484 R CA -0.476 55.602 56.100 -0.037 0.000 0.929 484 R CB 0.898 31.167 30.300 -0.052 0.000 1.073 484 R HN 0.476 nan 8.270 nan 0.000 0.464 485 R N 1.130 121.599 120.500 -0.052 0.000 2.674 485 R HA 0.358 4.719 4.340 0.035 0.000 0.266 485 R C -0.309 175.919 176.300 -0.119 0.000 1.016 485 R CA -0.926 55.156 56.100 -0.031 0.000 1.062 485 R CB 0.767 31.101 30.300 0.056 0.000 1.142 485 R HN 0.514 nan 8.270 nan 0.000 0.517 486 H N 0.661 119.718 119.070 -0.022 0.000 2.562 486 H HA 0.298 4.875 4.556 0.034 0.000 0.352 486 H C -0.072 175.269 175.328 0.021 0.000 1.125 486 H CA 0.046 56.035 56.048 -0.099 0.000 1.379 486 H CB 0.693 30.213 29.762 -0.403 0.000 1.464 486 H HN 0.050 nan 8.280 nan 0.000 0.563 487 R N 1.708 122.239 120.500 0.053 0.000 2.744 487 R HA 0.361 4.723 4.340 0.035 0.000 0.279 487 R C -0.492 175.685 176.300 -0.205 0.000 0.977 487 R CA -1.116 54.958 56.100 -0.043 0.000 0.906 487 R CB 1.663 31.931 30.300 -0.052 0.000 1.197 487 R HN 0.564 nan 8.270 nan 0.000 0.463 488 R N 1.871 122.122 120.500 -0.414 0.000 2.351 488 R HA 0.181 4.542 4.340 0.035 0.000 0.318 488 R C -0.255 175.899 176.300 -0.243 0.000 1.055 488 R CA -0.485 55.319 56.100 -0.494 0.000 0.968 488 R CB -0.073 29.885 30.300 -0.569 0.000 0.974 488 R HN 0.325 nan 8.270 nan 0.000 0.439 489 L N 3.431 124.538 121.223 -0.193 0.000 2.356 489 L HA 0.452 4.813 4.340 0.035 0.000 0.277 489 L C -1.151 175.699 176.870 -0.033 0.000 0.996 489 L CA -0.459 54.340 54.840 -0.068 0.000 0.822 489 L CB 1.885 43.934 42.059 -0.016 0.000 1.256 489 L HN 0.376 nan 8.230 nan 0.000 0.413 490 D N 5.637 126.040 120.400 0.006 0.000 2.248 490 D HA 0.594 5.255 4.640 0.035 0.000 0.246 490 D C -0.673 175.688 176.300 0.101 0.000 1.027 490 D CA 0.278 54.294 54.000 0.026 0.000 0.853 490 D CB 2.358 43.148 40.800 -0.015 0.000 1.243 490 D HN 0.475 nan 8.370 nan 0.000 0.462 491 I N 2.313 123.009 120.570 0.209 0.000 2.478 491 I HA 0.389 4.580 4.170 0.035 0.000 0.287 491 I C -0.652 175.607 176.117 0.236 0.000 1.042 491 I CA -0.664 60.762 61.300 0.210 0.000 1.067 491 I CB 1.622 39.760 38.000 0.230 0.000 1.233 491 I HN 0.111 nan 8.210 nan 0.000 0.431 492 I N 6.808 127.435 120.570 0.095 0.000 2.410 492 I HA 0.385 4.576 4.170 0.035 0.000 0.286 492 I C -0.537 175.653 176.117 0.122 0.000 1.009 492 I CA -0.847 60.475 61.300 0.037 0.000 1.111 492 I CB 1.994 39.828 38.000 -0.277 0.000 1.262 492 I HN 0.137 nan 8.210 nan 0.000 0.443 493 V N 7.036 127.048 119.914 0.163 0.000 2.370 493 V HA 0.545 4.686 4.120 0.035 0.000 0.279 493 V C 0.024 176.214 176.094 0.160 0.000 1.029 493 V CA -0.564 61.853 62.300 0.194 0.000 0.870 493 V CB 1.716 33.701 31.823 0.270 0.000 0.984 493 V HN 0.557 nan 8.190 nan 0.000 0.451 494 V N 4.093 124.096 119.914 0.148 0.000 2.962 494 V HA 0.802 4.943 4.120 0.035 0.000 0.313 494 V C -2.769 173.223 176.094 -0.170 0.000 1.099 494 V CA -2.601 59.757 62.300 0.097 0.000 0.971 494 V CB 2.583 34.512 31.823 0.177 0.000 1.028 494 V HN 0.643 nan 8.190 nan 0.000 0.430 495 P HA 0.103 nan 4.420 nan 0.000 0.275 495 P C -0.067 177.152 177.300 -0.135 0.000 1.228 495 P CA 0.125 62.892 63.100 -0.556 0.000 0.786 495 P CB 0.733 32.380 31.700 -0.089 0.000 0.927 496 Y N 3.158 123.321 120.300 -0.228 0.000 2.193 496 Y HA -0.272 4.299 4.550 0.035 0.000 0.285 496 Y C 2.512 178.448 175.900 0.059 0.000 1.166 496 Y CA 2.685 60.747 58.100 -0.063 0.000 1.181 496 Y CB -0.915 37.517 38.460 -0.047 0.000 0.976 496 Y HN 0.413 nan 8.280 nan 0.000 0.520 497 S N -0.967 114.764 115.700 0.051 0.000 2.474 497 S HA -0.144 4.347 4.470 0.035 0.000 0.235 497 S C 1.364 175.962 174.600 -0.004 0.000 0.997 497 S CA 1.416 59.617 58.200 0.001 0.000 0.949 497 S CB -0.331 62.900 63.200 0.052 0.000 0.766 497 S HN 0.682 nan 8.310 nan 0.000 0.517 498 E N -0.649 119.573 120.200 0.037 0.000 2.526 498 E HA 0.228 4.599 4.350 0.035 0.000 0.208 498 E C 0.922 177.588 176.600 0.110 0.000 0.997 498 E CA -0.335 56.107 56.400 0.071 0.000 0.961 498 E CB -0.094 29.677 29.700 0.120 0.000 1.030 498 E HN 0.475 nan 8.360 nan 0.000 0.483 499 F N 2.769 122.666 119.950 -0.089 0.000 2.065 499 F HA -0.280 4.268 4.527 0.036 0.000 0.298 499 F C 2.253 178.041 175.800 -0.022 0.000 1.112 499 F CA 1.747 59.715 58.000 -0.054 0.000 1.212 499 F CB -0.540 38.377 39.000 -0.139 0.000 0.975 499 F HN 0.010 nan 8.300 nan 0.000 0.476 500 A N -0.506 122.243 122.820 -0.117 0.000 1.859 500 A HA -0.289 4.053 4.320 0.035 0.000 0.217 500 A C 2.435 179.947 177.584 -0.120 0.000 1.198 500 A CA 2.136 54.071 52.037 -0.170 0.000 0.629 500 A CB -1.685 17.267 19.000 -0.079 0.000 0.830 500 A HN 0.568 nan 8.150 nan 0.000 0.446 501 C N -1.192 118.070 119.300 -0.065 0.000 2.432 501 C HA 0.157 4.638 4.460 0.035 0.000 0.280 501 C C 3.264 178.235 174.990 -0.032 0.000 1.353 501 C CA 0.551 59.537 59.018 -0.053 0.000 1.766 501 C CB -1.388 26.320 27.740 -0.053 0.000 1.924 501 C HN 0.694 nan 8.230 nan 0.000 0.509 502 A N 0.010 122.835 122.820 0.008 0.000 1.897 502 A HA -0.030 4.311 4.320 0.035 0.000 0.215 502 A C 2.119 179.823 177.584 0.199 0.000 1.181 502 A CA 1.092 53.221 52.037 0.154 0.000 0.620 502 A CB -0.538 18.633 19.000 0.285 0.000 0.821 502 A HN 0.560 nan 8.150 nan 0.000 0.443 503 L N -1.049 120.151 121.223 -0.039 0.000 2.046 503 L HA -0.185 4.176 4.340 0.035 0.000 0.208 503 L C 2.558 179.456 176.870 0.047 0.000 1.077 503 L CA 1.175 55.974 54.840 -0.068 0.000 0.747 503 L CB -0.335 41.521 42.059 -0.338 0.000 0.896 503 L HN 0.436 nan 8.230 nan 0.000 0.432 504 L N -1.131 120.111 121.223 0.032 0.000 1.994 504 L HA -0.282 4.079 4.340 0.035 0.000 0.208 504 L C 2.358 179.279 176.870 0.084 0.000 1.071 504 L CA 1.859 56.747 54.840 0.080 0.000 0.745 504 L CB -0.857 41.221 42.059 0.032 0.000 0.892 504 L HN 0.182 nan 8.230 nan 0.000 0.431 505 Y N -0.515 119.710 120.300 -0.124 0.000 2.070 505 Y HA -0.298 4.275 4.550 0.038 0.000 0.280 505 Y C 2.163 177.903 175.900 -0.267 0.000 1.148 505 Y CA 2.100 60.034 58.100 -0.277 0.000 1.125 505 Y CB -0.599 37.534 38.460 -0.545 0.000 0.975 505 Y HN 0.197 nan 8.280 nan 0.000 0.492 506 F N -1.045 118.983 119.950 0.129 0.000 2.771 506 F HA -0.087 4.461 4.527 0.034 0.000 0.299 506 F C 2.125 177.931 175.800 0.010 0.000 1.177 506 F CA 1.108 59.136 58.000 0.047 0.000 1.450 506 F CB -0.230 38.850 39.000 0.134 0.000 1.114 506 F HN -0.007 nan 8.300 nan 0.000 0.587 507 T N -1.000 113.635 114.554 0.134 0.000 3.031 507 T HA 0.270 4.641 4.350 0.035 0.000 0.254 507 T C 1.518 176.244 174.700 0.044 0.000 1.060 507 T CA 0.830 62.988 62.100 0.097 0.000 1.135 507 T CB -0.445 68.470 68.868 0.078 0.000 0.896 507 T HN 0.475 nan 8.240 nan 0.000 0.472 508 G N 1.747 110.560 108.800 0.021 0.000 2.564 508 G HA2 -0.284 3.697 3.960 0.035 0.000 0.273 508 G HA3 -0.284 3.697 3.960 0.035 0.000 0.273 508 G C 0.432 175.395 174.900 0.104 0.000 1.242 508 G CA 0.041 45.162 45.100 0.036 0.000 0.951 508 G HN 0.969 nan 8.290 nan 0.000 0.564 509 S N -0.154 115.613 115.700 0.112 0.000 2.634 509 S HA 0.576 5.067 4.470 0.035 0.000 0.254 509 S C 1.987 176.615 174.600 0.047 0.000 1.299 509 S CA 0.846 59.094 58.200 0.080 0.000 0.974 509 S CB 0.912 64.190 63.200 0.130 0.000 1.001 509 S HN 2.312 nan 8.310 nan 0.000 0.584 510 A N 0.016 122.785 122.820 -0.085 0.000 2.019 510 A HA -0.082 4.259 4.320 0.035 0.000 0.219 510 A C 2.082 179.604 177.584 -0.103 0.000 1.164 510 A CA 1.312 53.249 52.037 -0.167 0.000 0.644 510 A CB -1.216 17.632 19.000 -0.254 0.000 0.805 510 A HN 0.904 nan 8.150 nan 0.000 0.449 511 H N -2.022 117.124 119.070 0.125 0.000 2.363 511 H HA -0.052 4.524 4.556 0.033 0.000 0.301 511 H C 1.962 177.401 175.328 0.185 0.000 1.074 511 H CA 1.440 57.584 56.048 0.159 0.000 1.354 511 H CB -0.673 29.234 29.762 0.243 0.000 1.397 511 H HN 0.630 nan 8.280 nan 0.000 0.516 512 F N 2.535 122.605 119.950 0.200 0.000 2.075 512 F HA -0.231 4.316 4.527 0.034 0.000 0.297 512 F C 2.040 177.868 175.800 0.045 0.000 1.113 512 F CA 1.194 59.266 58.000 0.119 0.000 1.218 512 F CB -0.057 38.986 39.000 0.072 0.000 0.984 512 F HN -0.008 nan 8.300 nan 0.000 0.472 513 N N 0.500 119.180 118.700 -0.033 0.000 2.149 513 N HA -0.219 4.542 4.740 0.035 0.000 0.188 513 N C 1.883 177.305 175.510 -0.147 0.000 1.019 513 N CA 1.406 54.361 53.050 -0.159 0.000 0.857 513 N CB -0.535 37.861 38.487 -0.152 0.000 0.997 513 N HN 0.356 nan 8.380 nan 0.000 0.426 514 R N 0.673 121.136 120.500 -0.062 0.000 2.066 514 R HA -0.068 4.293 4.340 0.035 0.000 0.232 514 R C 2.324 178.591 176.300 -0.056 0.000 1.131 514 R CA 1.753 57.840 56.100 -0.022 0.000 0.955 514 R CB -0.232 30.101 30.300 0.054 0.000 0.851 514 R HN 0.349 nan 8.270 nan 0.000 0.432 515 S N -0.104 115.559 115.700 -0.062 0.000 2.399 515 S HA -0.142 4.349 4.470 0.035 0.000 0.231 515 S C 2.036 176.529 174.600 -0.179 0.000 1.022 515 S CA 1.057 59.211 58.200 -0.077 0.000 0.983 515 S CB -0.166 63.029 63.200 -0.008 0.000 0.803 515 S HN 0.222 nan 8.310 nan 0.000 0.480 516 M N 1.653 121.044 119.600 -0.347 0.000 2.159 516 M HA 0.060 4.561 4.480 0.035 0.000 0.263 516 M C 2.416 178.589 176.300 -0.211 0.000 1.063 516 M CA 1.338 56.411 55.300 -0.378 0.000 1.110 516 M CB -1.145 31.103 32.600 -0.586 0.000 1.374 516 M HN 0.429 nan 8.290 nan 0.000 0.411 517 R N -0.462 119.945 120.500 -0.156 0.000 2.090 517 R HA -0.001 4.360 4.340 0.035 0.000 0.228 517 R C 2.242 178.496 176.300 -0.076 0.000 1.110 517 R CA 1.265 57.308 56.100 -0.096 0.000 0.973 517 R CB -0.387 29.878 30.300 -0.059 0.000 0.869 517 R HN 0.358 nan 8.270 nan 0.000 0.440 518 A N 1.244 124.021 122.820 -0.073 0.000 1.930 518 A HA -0.143 4.198 4.320 0.035 0.000 0.217 518 A C 2.081 179.633 177.584 -0.054 0.000 1.175 518 A CA 0.927 52.930 52.037 -0.056 0.000 0.627 518 A CB -0.376 18.596 19.000 -0.046 0.000 0.815 518 A HN 0.216 nan 8.150 nan 0.000 0.443 519 L N -0.257 120.927 121.223 -0.064 0.000 2.017 519 L HA -0.062 4.300 4.340 0.035 0.000 0.208 519 L C 2.740 179.581 176.870 -0.048 0.000 1.073 519 L CA 2.087 56.896 54.840 -0.050 0.000 0.745 519 L CB -0.629 41.396 42.059 -0.056 0.000 0.894 519 L HN 0.342 nan 8.230 nan 0.000 0.432 520 A N -0.567 122.214 122.820 -0.065 0.000 1.908 520 A HA -0.308 4.033 4.320 0.035 0.000 0.218 520 A C 2.449 180.008 177.584 -0.041 0.000 1.181 520 A CA 2.151 54.155 52.037 -0.055 0.000 0.627 520 A CB -0.697 18.262 19.000 -0.068 0.000 0.818 520 A HN 0.510 nan 8.150 nan 0.000 0.445 521 K N -0.343 120.031 120.400 -0.043 0.000 2.103 521 K HA -0.172 4.169 4.320 0.035 0.000 0.207 521 K C 2.044 178.625 176.600 -0.030 0.000 1.048 521 K CA 2.005 58.270 56.287 -0.036 0.000 0.930 521 K CB -0.375 32.102 32.500 -0.040 0.000 0.716 521 K HN 0.647 nan 8.250 nan 0.000 0.444 522 T N -1.426 113.110 114.554 -0.029 0.000 3.007 522 T HA -0.051 4.320 4.350 0.035 0.000 0.270 522 T C 1.127 175.816 174.700 -0.018 0.000 1.107 522 T CA 0.914 63.000 62.100 -0.023 0.000 1.118 522 T CB -0.038 68.818 68.868 -0.020 0.000 0.889 522 T HN 0.206 nan 8.240 nan 0.000 0.506 523 K N 0.799 121.188 120.400 -0.018 0.000 2.593 523 K HA 0.427 4.768 4.320 0.035 0.000 0.208 523 K C 1.016 177.608 176.600 -0.014 0.000 1.051 523 K CA 0.010 56.289 56.287 -0.013 0.000 1.111 523 K CB 0.472 32.966 32.500 -0.010 0.000 0.849 523 K HN 0.391 nan 8.250 nan 0.000 0.479 524 G N 2.072 110.862 108.800 -0.016 0.000 2.249 524 G HA2 -0.292 3.690 3.960 0.035 0.000 0.273 524 G HA3 -0.292 3.690 3.960 0.035 0.000 0.273 524 G C -0.042 174.848 174.900 -0.017 0.000 1.036 524 G CA 0.575 45.666 45.100 -0.015 0.000 0.824 524 G HN 0.259 nan 8.290 nan 0.000 0.504 525 M N -0.260 119.327 119.600 -0.022 0.000 2.658 525 M HA 0.617 5.118 4.480 0.035 0.000 0.295 525 M C 0.107 176.388 176.300 -0.031 0.000 1.248 525 M CA -0.578 54.707 55.300 -0.025 0.000 0.843 525 M CB 2.618 35.202 32.600 -0.027 0.000 1.749 525 M HN 0.531 nan 8.290 nan 0.000 0.464 526 S N 1.283 116.964 115.700 -0.031 0.000 2.542 526 S HA 0.866 5.358 4.470 0.035 0.000 0.293 526 S C -1.413 173.161 174.600 -0.044 0.000 1.089 526 S CA -0.840 57.339 58.200 -0.035 0.000 0.961 526 S CB 2.211 65.396 63.200 -0.026 0.000 1.062 526 S HN 0.628 nan 8.310 nan 0.000 0.483 527 L N 2.490 123.681 121.223 -0.054 0.000 2.381 527 L HA 0.831 5.192 4.340 0.035 0.000 0.274 527 L C -0.354 176.475 176.870 -0.068 0.000 0.988 527 L CA 0.224 55.024 54.840 -0.068 0.000 0.824 527 L CB 1.779 43.781 42.059 -0.095 0.000 1.263 527 L HN 1.145 nan 8.230 nan 0.000 0.410 528 S N 2.005 117.648 115.700 -0.094 0.000 2.732 528 S HA 0.446 4.938 4.470 0.035 0.000 0.293 528 S C 0.613 175.021 174.600 -0.321 0.000 1.159 528 S CA -0.042 58.045 58.200 -0.188 0.000 0.847 528 S CB 1.065 64.180 63.200 -0.142 0.000 1.169 528 S HN 0.752 nan 8.310 nan 0.000 0.501 529 E N 0.060 119.824 120.200 -0.727 0.000 2.265 529 E HA -0.216 4.155 4.350 0.035 0.000 0.196 529 E C 1.076 177.385 176.600 -0.486 0.000 0.996 529 E CA 1.290 57.182 56.400 -0.846 0.000 0.832 529 E CB -0.533 28.327 29.700 -1.400 0.000 0.756 529 E HN 0.733 nan 8.360 nan 0.000 0.491 530 H N 1.002 119.962 119.070 -0.183 0.000 2.399 530 H HA 0.417 4.995 4.556 0.036 0.000 0.300 530 H C 1.027 176.317 175.328 -0.063 0.000 1.048 530 H CA 1.160 57.157 56.048 -0.085 0.000 1.370 530 H CB 0.599 30.318 29.762 -0.072 0.000 1.428 530 H HN 0.336 nan 8.280 nan 0.000 0.534 531 A N 0.222 123.066 122.820 0.039 0.000 2.490 531 A HA 0.384 4.725 4.320 0.035 0.000 0.292 531 A C -1.959 175.612 177.584 -0.022 0.000 1.047 531 A CA -0.727 51.314 52.037 0.006 0.000 0.632 531 A CB 0.544 19.559 19.000 0.026 0.000 1.323 531 A HN 0.083 nan 8.150 nan 0.000 0.448 532 L N 1.583 122.790 121.223 -0.027 0.000 2.282 532 L HA 0.819 5.180 4.340 0.035 0.000 0.288 532 L C 0.121 176.978 176.870 -0.020 0.000 1.033 532 L CA 0.681 55.499 54.840 -0.036 0.000 0.807 532 L CB 1.290 43.323 42.059 -0.044 0.000 1.209 532 L HN 1.369 nan 8.230 nan 0.000 0.423 533 S N 1.194 116.882 115.700 -0.020 0.000 2.638 533 S HA 0.695 5.186 4.470 0.035 0.000 0.274 533 S C -0.267 174.325 174.600 -0.014 0.000 1.157 533 S CA -0.271 57.921 58.200 -0.013 0.000 0.826 533 S CB 0.976 64.170 63.200 -0.010 0.000 1.139 533 S HN 0.894 nan 8.310 nan 0.000 0.474 534 T N -0.265 114.283 114.554 -0.011 0.000 2.856 534 T HA 0.567 4.938 4.350 0.035 0.000 0.306 534 T C 0.759 175.452 174.700 -0.012 0.000 1.062 534 T CA -0.133 61.960 62.100 -0.010 0.000 1.083 534 T CB -0.154 68.710 68.868 -0.007 0.000 0.984 534 T HN 1.483 nan 8.240 nan 0.000 0.542 535 A N 2.057 124.869 122.820 -0.012 0.000 2.507 535 A HA 0.470 4.812 4.320 0.035 0.000 0.235 535 A C 0.716 178.294 177.584 -0.010 0.000 1.070 535 A CA -0.728 51.301 52.037 -0.013 0.000 0.768 535 A CB -0.296 18.696 19.000 -0.013 0.000 1.011 535 A HN 0.920 nan 8.150 nan 0.000 0.502 536 V N 1.490 121.398 119.914 -0.010 0.000 3.139 536 V HA 0.080 4.221 4.120 0.035 0.000 0.307 536 V C 0.552 176.642 176.094 -0.006 0.000 1.095 536 V CA -0.227 62.068 62.300 -0.009 0.000 1.160 536 V CB 1.060 32.878 31.823 -0.008 0.000 1.003 536 V HN 0.553 nan 8.190 nan 0.000 0.489 537 V N 5.109 125.020 119.914 -0.005 0.000 2.339 537 V HA 0.302 4.443 4.120 0.035 0.000 0.261 537 V C 0.532 176.627 176.094 0.001 0.000 1.058 537 V CA -0.355 61.944 62.300 -0.002 0.000 0.897 537 V CB -0.244 31.578 31.823 -0.002 0.000 1.052 537 V HN 0.783 nan 8.190 nan 0.000 0.480 538 R N 3.521 124.023 120.500 0.003 0.000 2.532 538 R HA 0.465 4.826 4.340 0.035 0.000 0.272 538 R C 0.110 176.420 176.300 0.018 0.000 1.032 538 R CA -0.601 55.504 56.100 0.010 0.000 1.089 538 R CB 0.903 31.207 30.300 0.008 0.000 1.098 538 R HN 0.832 nan 8.270 nan 0.000 0.526 539 N N -0.802 117.918 118.700 0.034 0.000 2.909 539 N HA 0.171 4.932 4.740 0.035 0.000 0.326 539 N C 0.539 176.092 175.510 0.073 0.000 1.368 539 N CA -0.585 52.496 53.050 0.052 0.000 0.797 539 N CB -0.416 38.108 38.487 0.063 0.000 1.150 539 N HN 0.282 nan 8.380 nan 0.000 0.550 540 T N -0.799 113.827 114.554 0.119 0.000 2.674 540 T HA -0.125 4.247 4.350 0.035 0.000 0.265 540 T C 1.021 175.739 174.700 0.031 0.000 1.039 540 T CA 1.789 63.931 62.100 0.070 0.000 1.150 540 T CB -0.710 68.197 68.868 0.066 0.000 0.864 540 T HN 0.484 nan 8.240 nan 0.000 0.427 541 H N 0.402 119.467 119.070 -0.008 0.000 2.556 541 H HA 0.369 4.946 4.556 0.035 0.000 0.268 541 H C 1.738 177.060 175.328 -0.010 0.000 0.996 541 H CA 0.231 56.274 56.048 -0.009 0.000 1.157 541 H CB -0.497 29.260 29.762 -0.007 0.000 1.355 541 H HN 0.533 nan 8.280 nan 0.000 0.597 542 G N -0.703 108.160 108.800 0.105 0.000 2.141 542 G HA2 -0.313 3.668 3.960 0.035 0.000 0.242 542 G HA3 -0.313 3.668 3.960 0.035 0.000 0.242 542 G C 0.571 175.497 174.900 0.042 0.000 0.982 542 G CA 0.084 45.214 45.100 0.051 0.000 0.662 542 G HN 0.469 nan 8.290 nan 0.000 0.527 543 C N -0.297 119.034 119.300 0.051 0.000 2.876 543 C HA 0.739 5.220 4.460 0.035 0.000 0.276 543 C C 1.316 176.311 174.990 0.008 0.000 1.582 543 C CA 0.807 59.835 59.018 0.017 0.000 2.061 543 C CB 0.475 28.210 27.740 -0.009 0.000 2.044 543 C HN 1.174 nan 8.230 nan 0.000 0.647 544 K N -0.449 119.950 120.400 -0.002 0.000 2.484 544 K HA 0.628 4.969 4.320 0.035 0.000 0.226 544 K C 0.300 176.896 176.600 -0.008 0.000 1.031 544 K CA 0.414 56.699 56.287 -0.004 0.000 1.026 544 K CB -0.130 32.366 32.500 -0.006 0.000 1.412 544 K HN 0.905 nan 8.250 nan 0.000 0.492 545 V N 0.925 120.836 119.914 -0.005 0.000 2.220 545 V HA 0.245 4.386 4.120 0.035 0.000 0.246 545 V C 1.223 177.312 176.094 -0.008 0.000 1.049 545 V CA 2.416 64.712 62.300 -0.007 0.000 1.003 545 V CB -0.533 31.289 31.823 -0.002 0.000 0.634 545 V HN 0.846 nan 8.190 nan 0.000 0.444 546 G N -1.246 107.550 108.800 -0.007 0.000 2.680 546 G HA2 0.629 4.611 3.960 0.035 0.000 0.290 546 G HA3 0.629 4.611 3.960 0.035 0.000 0.290 546 G C -3.217 171.678 174.900 -0.009 0.000 1.355 546 G CA -0.631 44.464 45.100 -0.009 0.000 0.903 546 G HN 0.321 nan 8.290 nan 0.000 0.474 547 P HA 0.320 nan 4.420 nan 0.000 0.276 547 P C 0.571 177.864 177.300 -0.011 0.000 1.244 547 P CA 0.021 63.113 63.100 -0.013 0.000 0.801 547 P CB 1.521 33.210 31.700 -0.018 0.000 1.006 548 G N 1.460 110.253 108.800 -0.011 0.000 2.653 548 G HA2 0.305 4.286 3.960 0.035 0.000 0.265 548 G HA3 0.305 4.286 3.960 0.035 0.000 0.265 548 G C -0.406 174.489 174.900 -0.009 0.000 1.237 548 G CA -0.316 44.779 45.100 -0.010 0.000 0.946 548 G HN 0.515 nan 8.290 nan 0.000 0.522 549 R N -0.624 119.872 120.500 -0.007 0.000 2.294 549 R HA 0.424 4.785 4.340 0.035 0.000 0.319 549 R C -0.305 175.992 176.300 -0.004 0.000 0.984 549 R CA -0.549 55.549 56.100 -0.005 0.000 0.861 549 R CB 0.887 31.185 30.300 -0.002 0.000 1.104 549 R HN 0.230 nan 8.270 nan 0.000 0.451 550 V N 6.367 126.279 119.914 -0.003 0.000 2.673 550 V HA 0.093 4.234 4.120 0.035 0.000 0.303 550 V C 0.341 176.435 176.094 0.001 0.000 1.046 550 V CA 0.057 62.356 62.300 -0.001 0.000 1.126 550 V CB 0.627 32.451 31.823 0.002 0.000 0.934 550 V HN 0.598 nan 8.190 nan 0.000 0.487 551 L N 6.969 128.191 121.223 -0.001 0.000 2.277 551 L HA 0.385 4.746 4.340 0.035 0.000 0.284 551 L C -2.350 174.522 176.870 0.003 0.000 1.028 551 L CA -1.815 53.026 54.840 0.002 0.000 0.835 551 L CB 1.189 43.248 42.059 -0.001 0.000 1.215 551 L HN 0.444 nan 8.230 nan 0.000 0.425 552 P HA -0.018 nan 4.420 nan 0.000 0.261 552 P C -0.335 176.968 177.300 0.005 0.000 1.183 552 P CA 0.273 63.378 63.100 0.009 0.000 0.761 552 P CB 0.390 32.101 31.700 0.017 0.000 0.785 553 T N 0.950 115.501 114.554 -0.005 0.000 3.068 553 T HA 0.386 4.757 4.350 0.035 0.000 0.364 553 T C -2.346 172.337 174.700 -0.029 0.000 1.161 553 T CA -2.152 59.943 62.100 -0.008 0.000 1.155 553 T CB 1.318 70.177 68.868 -0.014 0.000 1.060 553 T HN 0.029 nan 8.240 nan 0.000 0.513 554 P HA 0.002 nan 4.420 nan 0.000 0.217 554 P C 0.862 178.127 177.300 -0.058 0.000 1.150 554 P CA 1.135 64.201 63.100 -0.058 0.000 0.832 554 P CB 0.160 31.864 31.700 0.007 0.000 0.787 555 T N -5.137 109.411 114.554 -0.011 0.000 2.887 555 T HA 0.337 4.708 4.350 0.035 0.000 0.292 555 T C 0.864 175.581 174.700 0.028 0.000 1.087 555 T CA -0.804 61.298 62.100 0.004 0.000 1.009 555 T CB 1.748 70.622 68.868 0.011 0.000 1.203 555 T HN -0.132 nan 8.240 nan 0.000 0.518 556 E N 0.219 120.457 120.200 0.063 0.000 2.118 556 E HA -0.144 4.227 4.350 0.035 0.000 0.195 556 E C 1.906 178.715 176.600 0.348 0.000 0.992 556 E CA 1.119 57.635 56.400 0.192 0.000 0.804 556 E CB -0.067 29.844 29.700 0.351 0.000 0.741 556 E HN 0.579 nan 8.360 nan 0.000 0.458 557 K N 0.690 121.215 120.400 0.209 0.000 2.152 557 K HA -0.176 4.165 4.320 0.035 0.000 0.206 557 K C 1.669 178.400 176.600 0.218 0.000 1.048 557 K CA 1.272 57.678 56.287 0.198 0.000 0.933 557 K CB -0.044 32.391 32.500 -0.107 0.000 0.721 557 K HN 0.173 nan 8.250 nan 0.000 0.447 558 D N 0.464 120.937 120.400 0.121 0.000 2.144 558 D HA -0.122 4.540 4.640 0.035 0.000 0.199 558 D C 1.986 178.338 176.300 0.087 0.000 0.984 558 D CA 0.992 55.042 54.000 0.084 0.000 0.834 558 D CB -0.008 40.817 40.800 0.042 0.000 0.955 558 D HN -0.024 nan 8.370 nan 0.000 0.465 559 V N 0.828 120.784 119.914 0.069 0.000 2.307 559 V HA -0.226 3.915 4.120 0.035 0.000 0.245 559 V C 2.203 178.287 176.094 -0.017 0.000 1.045 559 V CA 1.340 63.623 62.300 -0.028 0.000 1.024 559 V CB -0.654 31.082 31.823 -0.145 0.000 0.651 559 V HN 0.062 nan 8.190 nan 0.000 0.449 560 F N 0.342 120.352 119.950 0.100 0.000 2.102 560 F HA -0.180 4.368 4.527 0.034 0.000 0.298 560 F C 2.654 178.498 175.800 0.074 0.000 1.105 560 F CA 2.210 60.275 58.000 0.108 0.000 1.239 560 F CB -0.501 38.609 39.000 0.183 0.000 0.991 560 F HN -0.024 nan 8.300 nan 0.000 0.474 561 R N 1.002 121.664 120.500 0.271 0.000 2.097 561 R HA -0.209 4.153 4.340 0.035 0.000 0.236 561 R C 2.120 178.480 176.300 0.100 0.000 1.135 561 R CA 1.940 58.132 56.100 0.154 0.000 0.934 561 R CB -0.764 29.604 30.300 0.112 0.000 0.846 561 R HN 0.314 nan 8.270 nan 0.000 0.431 562 L N 0.682 121.949 121.223 0.073 0.000 2.191 562 L HA -0.153 4.209 4.340 0.035 0.000 0.212 562 L C 2.204 179.093 176.870 0.032 0.000 1.103 562 L CA 0.817 55.681 54.840 0.040 0.000 0.769 562 L CB -0.215 41.857 42.059 0.021 0.000 0.908 562 L HN 0.337 nan 8.230 nan 0.000 0.438 563 L N -0.508 120.738 121.223 0.039 0.000 2.558 563 L HA 0.118 4.479 4.340 0.035 0.000 0.225 563 L C 1.358 178.260 176.870 0.053 0.000 1.128 563 L CA 0.493 55.347 54.840 0.025 0.000 0.868 563 L CB -0.297 41.758 42.059 -0.006 0.000 1.006 563 L HN 0.469 nan 8.230 nan 0.000 0.454 564 G N 0.873 109.720 108.800 0.078 0.000 2.182 564 G HA2 -0.256 3.725 3.960 0.035 0.000 0.248 564 G HA3 -0.256 3.725 3.960 0.035 0.000 0.248 564 G C -0.116 174.846 174.900 0.103 0.000 1.042 564 G CA -0.063 45.084 45.100 0.077 0.000 0.775 564 G HN 0.224 nan 8.290 nan 0.000 0.501 565 L N -0.424 120.900 121.223 0.167 0.000 2.333 565 L HA 0.594 4.955 4.340 0.035 0.000 0.269 565 L C -2.147 174.846 176.870 0.205 0.000 1.010 565 L CA -2.552 52.416 54.840 0.213 0.000 0.818 565 L CB 2.097 44.363 42.059 0.346 0.000 1.306 565 L HN -0.129 nan 8.230 nan 0.000 0.430 566 P HA 0.081 nan 4.420 nan 0.000 0.281 566 P C -1.170 176.009 177.300 -0.202 0.000 1.252 566 P CA -0.255 62.847 63.100 0.004 0.000 0.778 566 P CB 0.288 31.980 31.700 -0.013 0.000 0.895 567 Y N 3.753 123.790 120.300 -0.438 0.000 2.721 567 Y HA -0.016 4.556 4.550 0.037 0.000 0.329 567 Y C 0.652 176.067 175.900 -0.809 0.000 1.211 567 Y CA 0.131 57.623 58.100 -1.014 0.000 1.512 567 Y CB 0.376 38.523 38.460 -0.521 0.000 1.249 567 Y HN 0.259 nan 8.280 nan 0.000 0.549 568 R N 5.402 124.875 120.500 -1.713 0.000 2.338 568 R HA 0.173 4.535 4.340 0.035 0.000 0.317 568 R C -0.693 174.914 176.300 -1.154 0.000 0.968 568 R CA -0.843 54.673 56.100 -0.973 0.000 0.849 568 R CB 0.858 30.884 30.300 -0.457 0.000 1.128 568 R HN 0.753 nan 8.270 nan 0.000 0.448 569 E N 4.596 124.343 120.200 -0.756 0.000 2.413 569 E HA 0.015 4.387 4.350 0.035 0.000 0.263 569 E C -1.787 174.586 176.600 -0.378 0.000 1.015 569 E CA -1.346 54.767 56.400 -0.479 0.000 0.916 569 E CB 1.042 30.610 29.700 -0.219 0.000 0.947 569 E HN 0.368 nan 8.360 nan 0.000 0.440 570 P HA -0.310 nan 4.420 nan 0.000 0.217 570 P C 0.546 177.713 177.300 -0.221 0.000 1.158 570 P CA 2.382 65.364 63.100 -0.196 0.000 0.887 570 P CB 0.069 31.724 31.700 -0.074 0.000 0.792 571 A N -0.675 122.037 122.820 -0.180 0.000 2.186 571 A HA -0.173 4.168 4.320 0.035 0.000 0.219 571 A C 1.664 179.117 177.584 -0.218 0.000 1.159 571 A CA 1.431 53.366 52.037 -0.169 0.000 0.680 571 A CB -0.743 18.177 19.000 -0.133 0.000 0.787 571 A HN 0.139 nan 8.150 nan 0.000 0.467 572 E N -0.599 119.430 120.200 -0.284 0.000 2.501 572 E HA 0.083 4.455 4.350 0.035 0.000 0.200 572 E C 0.333 176.677 176.600 -0.426 0.000 1.016 572 E CA 0.020 56.224 56.400 -0.328 0.000 0.921 572 E CB 0.183 29.701 29.700 -0.305 0.000 1.034 572 E HN 0.597 nan 8.360 nan 0.000 0.468 573 R N 1.024 121.239 120.500 -0.476 0.000 2.978 573 R HA 0.119 4.480 4.340 0.035 0.000 0.298 573 R C 0.345 176.481 176.300 -0.272 0.000 1.296 573 R CA -0.121 55.589 56.100 -0.651 0.000 1.181 573 R CB 0.258 29.950 30.300 -1.014 0.000 1.348 573 R HN -0.075 nan 8.270 nan 0.000 0.585 574 D N 0.640 120.896 120.400 -0.240 0.000 2.219 574 D HA -0.086 4.575 4.640 0.035 0.000 0.205 574 D C 0.420 176.900 176.300 0.300 0.000 0.970 574 D CA 1.218 55.195 54.000 -0.039 0.000 0.851 574 D CB 0.218 40.890 40.800 -0.213 0.000 0.943 574 D HN 0.327 nan 8.370 nan 0.000 0.488 575 W N 0.000 121.399 121.300 0.165 0.000 2.388 575 W HA 0.000 4.678 4.660 0.029 0.000 0.303 575 W CA 0.000 57.491 57.345 0.243 0.000 1.226 575 W CB 0.000 29.518 29.460 0.096 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535