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 3g45_1_B DATA FIRST_RESID 247 DATA SEQUENCE SNKFKRMLNR ELTHLSEMSR SGNQVSEYIS NTFLDXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXSIS RFGVNTENED HLAKELEDLN DATA SEQUENCE KWGLNIFNVA GYSHNRPLTC IMYAIFQERD LLKTFRISSD TFITYMMTLE DATA SEQUENCE DHYHSDVAYH NSLHAADVAQ STHVLLSTPA LDAVFTDLEI LAAIFAAAIH DATA SEQUENCE DVDHPGVSNQ FLINTNSELA LMYNDESVLE NHHLAVGFKL LQEEHCDIFM DATA SEQUENCE NLTKKQRQTL RKMVIDMVLA TDMSKHMSLL ADLKTMVETK KVTSSGVLLL DATA SEQUENCE DNYTDRIQVL RNMVHCADLS NPTKSLELYR QWTDRIMEEF FQQGDKERER DATA SEQUENCE GMEISPMCDK HTASVEKSQV GFIDYIVHPL WETWADLVQP DAQDILDTLE DATA SEQUENCE DNRNWYQSMI PQ 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 247 S HA 0.000 nan 4.470 nan 0.000 0.327 247 S C 0.000 174.671 174.600 0.118 0.000 1.055 247 S CA 0.000 58.243 58.200 0.071 0.000 1.107 247 S CB 0.000 63.254 63.200 0.089 0.000 0.593 248 N N 3.416 122.170 118.700 0.091 0.000 2.354 248 N HA -0.007 4.734 4.740 0.003 0.000 0.179 248 N C 1.640 177.207 175.510 0.096 0.000 1.021 248 N CA 1.467 54.569 53.050 0.087 0.000 0.887 248 N CB -0.218 38.303 38.487 0.057 0.000 0.974 248 N HN 0.828 nan 8.380 nan 0.000 0.437 249 K N -0.112 120.348 120.400 0.101 0.000 2.228 249 K HA -0.000 4.322 4.320 0.003 0.000 0.202 249 K C 1.771 178.432 176.600 0.102 0.000 1.051 249 K CA 0.636 56.973 56.287 0.084 0.000 0.960 249 K CB -0.596 31.946 32.500 0.070 0.000 0.743 249 K HN 0.066 nan 8.250 nan 0.000 0.458 250 F N 1.906 121.872 119.950 0.028 0.000 2.113 250 F HA -0.102 4.427 4.527 0.003 0.000 0.297 250 F C 2.557 178.382 175.800 0.042 0.000 1.103 250 F CA 2.719 60.739 58.000 0.034 0.000 1.248 250 F CB -0.572 38.445 39.000 0.029 0.000 0.999 250 F HN 0.162 nan 8.300 nan 0.000 0.475 251 K N 0.660 121.202 120.400 0.236 0.000 2.057 251 K HA -0.143 4.179 4.320 0.003 0.000 0.207 251 K C 2.220 178.834 176.600 0.023 0.000 1.049 251 K CA 1.763 58.136 56.287 0.144 0.000 0.931 251 K CB -1.069 31.525 32.500 0.157 0.000 0.714 251 K HN 0.444 nan 8.250 nan 0.000 0.440 252 R N -0.723 119.790 120.500 0.022 0.000 2.081 252 R HA -0.007 4.335 4.340 0.003 0.000 0.235 252 R C 2.625 178.905 176.300 -0.033 0.000 1.131 252 R CA 1.573 57.676 56.100 0.004 0.000 0.960 252 R CB -0.244 30.067 30.300 0.019 0.000 0.856 252 R HN 0.543 nan 8.270 nan 0.000 0.436 253 M N 0.948 120.499 119.600 -0.081 0.000 2.086 253 M HA -0.169 4.313 4.480 0.003 0.000 0.261 253 M C 2.010 178.221 176.300 -0.149 0.000 1.067 253 M CA 1.611 56.841 55.300 -0.117 0.000 1.116 253 M CB -0.602 31.902 32.600 -0.161 0.000 1.348 253 M HN 0.230 nan 8.290 nan 0.000 0.407 254 L N 1.306 122.372 121.223 -0.262 0.000 2.012 254 L HA -0.275 4.066 4.340 0.003 0.000 0.210 254 L C 2.209 179.050 176.870 -0.048 0.000 1.073 254 L CA 2.309 57.030 54.840 -0.198 0.000 0.748 254 L CB -1.488 40.415 42.059 -0.259 0.000 0.891 254 L HN 0.536 nan 8.230 nan 0.000 0.431 255 N N 0.267 118.951 118.700 -0.027 0.000 2.166 255 N HA -0.246 4.496 4.740 0.003 0.000 0.186 255 N C 2.027 177.549 175.510 0.020 0.000 1.019 255 N CA 1.036 54.092 53.050 0.009 0.000 0.856 255 N CB -0.117 38.380 38.487 0.016 0.000 0.993 255 N HN 0.389 nan 8.380 nan 0.000 0.426 256 R N 0.783 121.293 120.500 0.016 0.000 2.075 256 R HA -0.056 4.286 4.340 0.003 0.000 0.232 256 R C 1.677 178.026 176.300 0.082 0.000 1.126 256 R CA 1.217 57.343 56.100 0.043 0.000 0.963 256 R CB 0.062 30.380 30.300 0.031 0.000 0.858 256 R HN 0.411 nan 8.270 nan 0.000 0.435 257 E N 0.328 120.572 120.200 0.073 0.000 2.112 257 E HA -0.130 4.222 4.350 0.003 0.000 0.190 257 E C 2.187 178.862 176.600 0.124 0.000 0.979 257 E CA 0.699 57.178 56.400 0.131 0.000 0.814 257 E CB -0.057 29.734 29.700 0.152 0.000 0.762 257 E HN 0.348 nan 8.360 nan 0.000 0.460 258 L N 1.038 122.293 121.223 0.053 0.000 2.083 258 L HA -0.137 4.205 4.340 0.003 0.000 0.209 258 L C 2.539 179.416 176.870 0.012 0.000 1.083 258 L CA 1.149 55.982 54.840 -0.010 0.000 0.752 258 L CB -0.595 41.464 42.059 0.000 0.000 0.899 258 L HN 0.145 nan 8.230 nan 0.000 0.433 259 T N -2.200 112.379 114.554 0.042 0.000 2.737 259 T HA -0.243 4.109 4.350 0.003 0.000 0.265 259 T C 1.804 176.532 174.700 0.047 0.000 1.038 259 T CA 1.457 63.578 62.100 0.035 0.000 1.144 259 T CB -0.273 68.615 68.868 0.032 0.000 0.866 259 T HN 0.422 nan 8.240 nan 0.000 0.434 260 H N 0.320 119.400 119.070 0.018 0.000 2.352 260 H HA -0.029 4.528 4.556 0.003 0.000 0.299 260 H C 2.136 177.480 175.328 0.026 0.000 1.097 260 H CA 1.266 57.333 56.048 0.031 0.000 1.311 260 H CB -0.250 29.545 29.762 0.055 0.000 1.377 260 H HN 0.134 nan 8.280 nan 0.000 0.504 261 L N 0.478 121.805 121.223 0.173 0.000 2.042 261 L HA -0.186 4.156 4.340 0.003 0.000 0.210 261 L C 2.402 179.280 176.870 0.014 0.000 1.076 261 L CA 2.173 57.043 54.840 0.050 0.000 0.749 261 L CB -0.767 41.164 42.059 -0.213 0.000 0.893 261 L HN 0.446 nan 8.230 nan 0.000 0.432 262 S N -2.228 113.469 115.700 -0.004 0.000 2.461 262 S HA -0.067 4.405 4.470 0.003 0.000 0.228 262 S C 1.723 176.319 174.600 -0.008 0.000 1.005 262 S CA 0.679 58.875 58.200 -0.006 0.000 0.942 262 S CB -0.489 62.708 63.200 -0.005 0.000 0.776 262 S HN 0.601 nan 8.310 nan 0.000 0.514 263 E N 0.538 120.720 120.200 -0.029 0.000 2.442 263 E HA 0.176 4.527 4.350 0.003 0.000 0.195 263 E C 1.674 178.248 176.600 -0.043 0.000 1.030 263 E CA 0.097 56.464 56.400 -0.056 0.000 0.869 263 E CB -0.165 29.464 29.700 -0.119 0.000 0.857 263 E HN 0.587 nan 8.360 nan 0.000 0.505 264 M N 0.443 120.043 119.600 -0.000 0.000 2.149 264 M HA -0.138 4.344 4.480 0.003 0.000 0.261 264 M C 0.684 177.005 176.300 0.034 0.000 1.064 264 M CA 1.117 56.443 55.300 0.043 0.000 1.102 264 M CB 0.122 32.786 32.600 0.107 0.000 1.369 264 M HN -0.001 nan 8.290 nan 0.000 0.408 265 S N -3.842 111.875 115.700 0.028 0.000 2.707 265 S HA 0.443 4.915 4.470 0.003 0.000 0.270 265 S C 0.258 174.874 174.600 0.027 0.000 1.031 265 S CA -0.445 57.773 58.200 0.028 0.000 0.866 265 S CB 0.966 64.189 63.200 0.039 0.000 1.114 265 S HN 0.232 nan 8.310 nan 0.000 0.465 266 R N 1.132 121.648 120.500 0.026 0.000 2.103 266 R HA -0.021 4.320 4.340 0.003 0.000 0.242 266 R C 2.697 179.018 176.300 0.035 0.000 1.142 266 R CA 3.222 59.338 56.100 0.028 0.000 0.960 266 R CB -2.024 28.292 30.300 0.027 0.000 0.858 266 R HN 1.428 nan 8.270 nan 0.000 0.439 267 S N -0.443 115.281 115.700 0.041 0.000 2.356 267 S HA -0.009 4.463 4.470 0.003 0.000 0.223 267 S C 2.426 177.056 174.600 0.050 0.000 1.032 267 S CA 1.662 59.892 58.200 0.049 0.000 1.005 267 S CB -0.792 62.442 63.200 0.056 0.000 0.867 267 S HN 0.767 nan 8.310 nan 0.000 0.449 268 G N 1.563 110.391 108.800 0.046 0.000 2.422 268 G HA2 -0.200 3.762 3.960 0.003 0.000 0.218 268 G HA3 -0.200 3.762 3.960 0.003 0.000 0.218 268 G C 1.522 176.430 174.900 0.014 0.000 1.140 268 G CA 0.731 45.850 45.100 0.032 0.000 0.775 268 G HN 0.638 nan 8.290 nan 0.000 0.545 269 N N -0.039 118.674 118.700 0.022 0.000 2.069 269 N HA -0.138 4.604 4.740 0.003 0.000 0.191 269 N C 2.159 177.689 175.510 0.033 0.000 1.031 269 N CA 1.223 54.285 53.050 0.020 0.000 0.852 269 N CB -0.015 38.484 38.487 0.020 0.000 1.018 269 N HN 0.200 nan 8.380 nan 0.000 0.423 270 Q N 0.334 120.160 119.800 0.045 0.000 2.172 270 Q HA 0.000 4.342 4.340 0.003 0.000 0.200 270 Q C 2.286 178.342 176.000 0.093 0.000 0.964 270 Q CA 0.524 56.365 55.803 0.064 0.000 0.855 270 Q CB -0.324 28.449 28.738 0.060 0.000 0.918 270 Q HN 0.286 nan 8.270 nan 0.000 0.444 271 V N 0.563 120.525 119.914 0.079 0.000 2.379 271 V HA -0.171 3.951 4.120 0.003 0.000 0.245 271 V C 2.432 178.592 176.094 0.110 0.000 1.044 271 V CA 1.805 64.171 62.300 0.111 0.000 1.036 271 V CB -0.532 31.337 31.823 0.077 0.000 0.664 271 V HN 0.316 nan 8.190 nan 0.000 0.453 272 S N -0.785 114.930 115.700 0.026 0.000 2.383 272 S HA -0.237 4.235 4.470 0.003 0.000 0.227 272 S C 2.060 176.684 174.600 0.040 0.000 1.026 272 S CA 1.883 60.080 58.200 -0.005 0.000 0.981 272 S CB -0.195 62.981 63.200 -0.040 0.000 0.818 272 S HN 0.700 nan 8.310 nan 0.000 0.472 273 E N -0.860 119.373 120.200 0.056 0.000 2.077 273 E HA -0.196 4.156 4.350 0.003 0.000 0.193 273 E C 1.840 178.478 176.600 0.064 0.000 0.989 273 E CA 1.311 57.741 56.400 0.050 0.000 0.800 273 E CB -0.344 29.387 29.700 0.051 0.000 0.746 273 E HN 0.759 nan 8.360 nan 0.000 0.452 274 Y N 0.985 121.288 120.300 0.004 0.000 2.097 274 Y HA -0.256 4.296 4.550 0.002 0.000 0.282 274 Y C 2.079 178.009 175.900 0.051 0.000 1.152 274 Y CA 2.042 60.139 58.100 -0.005 0.000 1.136 274 Y CB -0.136 38.328 38.460 0.007 0.000 0.975 274 Y HN 0.030 nan 8.280 nan 0.000 0.498 275 I N -0.731 119.927 120.570 0.145 0.000 2.163 275 I HA -0.385 3.787 4.170 0.003 0.000 0.243 275 I C 2.510 178.687 176.117 0.100 0.000 1.085 275 I CA 1.705 63.150 61.300 0.243 0.000 1.347 275 I CB -0.602 37.547 38.000 0.248 0.000 1.044 275 I HN 0.150 nan 8.210 nan 0.000 0.408 276 S N 0.894 116.618 115.700 0.040 0.000 2.370 276 S HA -0.165 4.307 4.470 0.003 0.000 0.226 276 S C 1.551 176.120 174.600 -0.052 0.000 1.033 276 S CA 1.464 59.673 58.200 0.015 0.000 1.011 276 S CB -0.372 62.834 63.200 0.010 0.000 0.852 276 S HN 0.452 nan 8.310 nan 0.000 0.457 277 N N 0.262 118.883 118.700 -0.132 0.000 2.461 277 N HA 0.096 4.837 4.740 0.003 0.000 0.188 277 N C 0.882 176.193 175.510 -0.333 0.000 1.134 277 N CA 0.594 53.530 53.050 -0.190 0.000 0.878 277 N CB 0.176 38.562 38.487 -0.169 0.000 0.972 277 N HN 0.368 nan 8.380 nan 0.000 0.456 278 T N -1.716 112.557 114.554 -0.468 0.000 3.115 278 T HA 0.250 4.602 4.350 0.003 0.000 0.256 278 T C 0.939 175.286 174.700 -0.587 0.000 0.970 278 T CA -0.035 61.622 62.100 -0.738 0.000 1.010 278 T CB 0.141 68.124 68.868 -1.475 0.000 1.151 278 T HN 0.059 nan 8.240 nan 0.000 0.479 279 F N 0.998 120.908 119.950 -0.067 0.000 2.678 279 F HA 0.509 5.038 4.527 0.004 0.000 0.305 279 F C 0.402 176.277 175.800 0.124 0.000 1.090 279 F CA -0.289 57.750 58.000 0.065 0.000 1.272 279 F CB 0.497 39.524 39.000 0.044 0.000 1.060 279 F HN -0.065 nan 8.300 nan 0.000 0.576 280 L N -0.378 120.962 121.223 0.195 0.000 2.322 280 L HA 0.439 4.781 4.340 0.003 0.000 0.269 280 L C -0.429 176.491 176.870 0.083 0.000 1.012 280 L CA -0.940 53.993 54.840 0.155 0.000 0.815 280 L CB 1.305 43.439 42.059 0.126 0.000 1.295 280 L HN -0.167 nan 8.230 nan 0.000 0.438 325 I N 2.342 122.914 120.570 0.005 0.000 2.315 325 I HA 0.062 4.234 4.170 0.003 0.000 0.248 325 I C 2.201 178.236 176.117 -0.137 0.000 1.117 325 I CA 2.217 63.478 61.300 -0.064 0.000 1.404 325 I CB -0.216 37.754 38.000 -0.050 0.000 1.071 325 I HN 0.466 nan 8.210 nan 0.000 0.419 326 S N 0.169 115.826 115.700 -0.071 0.000 2.402 326 S HA -0.223 4.248 4.470 0.003 0.000 0.229 326 S C 2.318 176.908 174.600 -0.017 0.000 1.021 326 S CA 1.567 59.753 58.200 -0.024 0.000 0.974 326 S CB -0.356 62.838 63.200 -0.009 0.000 0.800 326 S HN 0.547 nan 8.310 nan 0.000 0.484 327 R N -1.275 119.130 120.500 -0.158 0.000 2.090 327 R HA 0.216 4.557 4.340 0.003 0.000 0.219 327 R C 1.091 177.168 176.300 -0.373 0.000 1.100 327 R CA 1.423 57.302 56.100 -0.370 0.000 0.991 327 R CB -0.087 29.770 30.300 -0.738 0.000 0.893 327 R HN 0.541 nan 8.270 nan 0.000 0.443 328 F N -2.146 117.815 119.950 0.017 0.000 2.784 328 F HA 0.358 4.887 4.527 0.003 0.000 0.323 328 F C 1.323 176.946 175.800 -0.294 0.000 1.085 328 F CA 0.104 58.113 58.000 0.015 0.000 1.196 328 F CB 1.619 40.636 39.000 0.029 0.000 1.053 328 F HN 0.251 nan 8.300 nan 0.000 0.578 329 G N 1.417 109.859 108.800 -0.598 0.000 2.179 329 G HA2 -0.256 3.706 3.960 0.003 0.000 0.260 329 G HA3 -0.256 3.706 3.960 0.003 0.000 0.260 329 G C -0.001 174.776 174.900 -0.205 0.000 0.977 329 G CA 0.308 44.974 45.100 -0.724 0.000 0.641 329 G HN 0.566 nan 8.290 nan 0.000 0.533 330 V N -3.097 116.792 119.914 -0.041 0.000 2.962 330 V HA 0.828 4.950 4.120 0.003 0.000 0.313 330 V C -0.281 175.850 176.094 0.061 0.000 1.099 330 V CA -1.643 60.666 62.300 0.015 0.000 0.971 330 V CB 2.063 33.911 31.823 0.042 0.000 1.028 330 V HN 0.169 nan 8.190 nan 0.000 0.430 331 N N 1.971 120.693 118.700 0.036 0.000 2.408 331 N HA 0.535 5.276 4.740 0.003 0.000 0.257 331 N C -0.602 174.963 175.510 0.092 0.000 1.064 331 N CA 0.392 53.466 53.050 0.040 0.000 0.952 331 N CB 1.198 39.670 38.487 -0.024 0.000 1.093 331 N HN 1.101 nan 8.380 nan 0.000 0.490 332 T N 0.943 115.590 114.554 0.156 0.000 2.900 332 T HA 0.239 4.590 4.350 0.003 0.000 0.303 332 T C 0.066 174.865 174.700 0.165 0.000 1.142 332 T CA -0.561 61.687 62.100 0.246 0.000 1.007 332 T CB 0.866 69.841 68.868 0.179 0.000 1.156 332 T HN 0.506 nan 8.240 nan 0.000 0.490 333 E N 2.256 122.559 120.200 0.171 0.000 2.499 333 E HA 0.138 4.489 4.350 0.003 0.000 0.199 333 E C -0.354 176.268 176.600 0.037 0.000 1.016 333 E CA -0.230 56.227 56.400 0.095 0.000 0.933 333 E CB -0.155 29.594 29.700 0.082 0.000 1.050 333 E HN 0.537 nan 8.360 nan 0.000 0.462 334 N N 1.807 120.513 118.700 0.011 0.000 2.671 334 N HA 0.105 4.847 4.740 0.003 0.000 0.303 334 N C 0.262 175.724 175.510 -0.078 0.000 1.351 334 N CA -0.061 52.938 53.050 -0.085 0.000 0.991 334 N CB 0.684 39.115 38.487 -0.095 0.000 1.307 334 N HN 0.299 nan 8.380 nan 0.000 0.512 335 E N 0.463 120.678 120.200 0.025 0.000 2.153 335 E HA -0.149 4.203 4.350 0.003 0.000 0.194 335 E C 0.508 177.175 176.600 0.111 0.000 0.988 335 E CA 0.987 57.470 56.400 0.140 0.000 0.811 335 E CB 0.268 30.143 29.700 0.291 0.000 0.746 335 E HN 0.276 nan 8.360 nan 0.000 0.466 336 D N -0.107 120.333 120.400 0.067 0.000 2.103 336 D HA -0.105 4.537 4.640 0.003 0.000 0.199 336 D C 1.831 178.128 176.300 -0.004 0.000 0.978 336 D CA 1.068 55.110 54.000 0.070 0.000 0.829 336 D CB -0.350 40.506 40.800 0.093 0.000 0.981 336 D HN 0.201 nan 8.370 nan 0.000 0.464 337 H N 0.111 118.994 119.070 -0.311 0.000 2.353 337 H HA -0.049 4.509 4.556 0.003 0.000 0.300 337 H C 1.897 176.904 175.328 -0.536 0.000 1.090 337 H CA 0.659 56.352 56.048 -0.591 0.000 1.327 337 H CB -0.459 28.588 29.762 -1.192 0.000 1.383 337 H HN 0.024 nan 8.280 nan 0.000 0.508 338 L N 0.493 121.530 121.223 -0.310 0.000 2.046 338 L HA -0.081 4.261 4.340 0.003 0.000 0.208 338 L C 2.322 179.067 176.870 -0.209 0.000 1.077 338 L CA 1.885 56.569 54.840 -0.261 0.000 0.747 338 L CB -1.133 40.613 42.059 -0.522 0.000 0.896 338 L HN 0.250 nan 8.230 nan 0.000 0.432 339 A N -0.831 121.919 122.820 -0.117 0.000 1.972 339 A HA -0.234 4.087 4.320 0.003 0.000 0.219 339 A C 2.454 180.078 177.584 0.068 0.000 1.169 339 A CA 1.885 54.005 52.037 0.138 0.000 0.635 339 A CB -0.584 18.585 19.000 0.282 0.000 0.810 339 A HN 0.466 nan 8.150 nan 0.000 0.446 340 K N -0.462 119.927 120.400 -0.017 0.000 2.031 340 K HA -0.129 4.192 4.320 0.003 0.000 0.205 340 K C 1.764 178.362 176.600 -0.003 0.000 1.049 340 K CA 1.300 57.569 56.287 -0.030 0.000 0.939 340 K CB -0.195 32.237 32.500 -0.114 0.000 0.717 340 K HN 0.366 nan 8.250 nan 0.000 0.438 341 E N 1.142 121.342 120.200 0.001 0.000 2.097 341 E HA -0.180 4.172 4.350 0.003 0.000 0.196 341 E C 1.997 178.632 176.600 0.058 0.000 1.000 341 E CA 0.908 57.339 56.400 0.051 0.000 0.804 341 E CB -0.218 29.548 29.700 0.110 0.000 0.740 341 E HN 0.362 nan 8.360 nan 0.000 0.454 342 L N 0.777 122.039 121.223 0.065 0.000 2.622 342 L HA -0.071 4.271 4.340 0.003 0.000 0.233 342 L C 1.767 178.701 176.870 0.107 0.000 1.156 342 L CA 0.397 55.296 54.840 0.100 0.000 0.866 342 L CB -0.191 41.959 42.059 0.151 0.000 0.980 342 L HN 0.062 nan 8.230 nan 0.000 0.448 343 E N -0.205 120.046 120.200 0.086 0.000 2.427 343 E HA -0.131 4.221 4.350 0.003 0.000 0.196 343 E C 0.578 177.227 176.600 0.082 0.000 1.028 343 E CA 0.379 56.827 56.400 0.080 0.000 0.864 343 E CB 0.165 29.901 29.700 0.059 0.000 0.813 343 E HN 0.426 nan 8.360 nan 0.000 0.514 344 D N 0.391 120.840 120.400 0.082 0.000 2.325 344 D HA -0.024 4.617 4.640 0.003 0.000 0.225 344 D C 1.532 177.901 176.300 0.115 0.000 1.096 344 D CA -0.016 54.038 54.000 0.089 0.000 0.844 344 D CB 0.335 41.178 40.800 0.073 0.000 0.925 344 D HN 0.104 nan 8.370 nan 0.000 0.513 345 L N 1.390 122.692 121.223 0.131 0.000 2.013 345 L HA -0.162 4.180 4.340 0.003 0.000 0.212 345 L C 1.194 178.219 176.870 0.259 0.000 1.073 345 L CA 1.707 56.650 54.840 0.172 0.000 0.753 345 L CB -0.450 41.703 42.059 0.157 0.000 0.890 345 L HN -0.048 nan 8.230 nan 0.000 0.432 346 N N -0.005 118.829 118.700 0.223 0.000 2.434 346 N HA 0.017 4.759 4.740 0.003 0.000 0.196 346 N C -0.287 175.307 175.510 0.140 0.000 1.183 346 N CA 0.370 53.525 53.050 0.174 0.000 0.849 346 N CB 0.041 38.607 38.487 0.132 0.000 0.992 346 N HN 0.481 nan 8.380 nan 0.000 0.460 347 K N -0.835 119.662 120.400 0.161 0.000 2.259 347 K HA 0.149 4.471 4.320 0.003 0.000 0.252 347 K C 0.307 177.053 176.600 0.242 0.000 0.936 347 K CA -0.795 55.601 56.287 0.180 0.000 0.810 347 K CB 1.975 34.557 32.500 0.137 0.000 1.143 347 K HN 0.016 nan 8.250 nan 0.000 0.427 348 W N 2.155 123.472 121.300 0.028 0.000 2.350 348 W HA -0.133 4.529 4.660 0.003 0.000 0.289 348 W C 1.080 177.616 176.519 0.029 0.000 1.215 348 W CA 1.756 59.111 57.345 0.017 0.000 1.236 348 W CB 0.306 29.758 29.460 -0.013 0.000 1.130 348 W HN 0.898 nan 8.180 nan 0.000 0.541 349 G N 0.714 109.614 108.800 0.167 0.000 2.848 349 G HA2 -0.065 3.897 3.960 0.003 0.000 0.208 349 G HA3 -0.065 3.897 3.960 0.003 0.000 0.208 349 G C 0.454 175.373 174.900 0.032 0.000 1.152 349 G CA -0.466 44.678 45.100 0.073 0.000 0.789 349 G HN 0.118 nan 8.290 nan 0.000 0.531 350 L N 1.120 122.358 121.223 0.025 0.000 2.615 350 L HA 0.023 4.365 4.340 0.003 0.000 0.284 350 L C -0.008 176.865 176.870 0.005 0.000 1.237 350 L CA -0.185 54.668 54.840 0.022 0.000 0.905 350 L CB 0.454 42.527 42.059 0.023 0.000 1.149 350 L HN 0.025 nan 8.230 nan 0.000 0.499 351 N N 4.947 123.663 118.700 0.026 0.000 2.558 351 N HA 0.047 4.789 4.740 0.003 0.000 0.233 351 N C 0.622 176.123 175.510 -0.015 0.000 1.038 351 N CA -0.237 52.836 53.050 0.039 0.000 0.934 351 N CB 0.827 39.357 38.487 0.072 0.000 1.175 351 N HN 0.715 nan 8.380 nan 0.000 0.512 352 I N 3.552 124.051 120.570 -0.118 0.000 2.676 352 I HA -0.033 4.139 4.170 0.003 0.000 0.259 352 I C 1.048 176.973 176.117 -0.320 0.000 1.194 352 I CA 0.839 62.008 61.300 -0.217 0.000 1.473 352 I CB -0.230 37.619 38.000 -0.251 0.000 1.096 352 I HN 0.414 nan 8.210 nan 0.000 0.443 353 F N 0.565 120.428 119.950 -0.144 0.000 2.102 353 F HA -0.197 4.332 4.527 0.003 0.000 0.298 353 F C 2.337 178.006 175.800 -0.218 0.000 1.105 353 F CA 1.338 59.211 58.000 -0.212 0.000 1.239 353 F CB -1.200 37.638 39.000 -0.270 0.000 0.991 353 F HN 0.114 nan 8.300 nan 0.000 0.474 354 N N 0.437 119.129 118.700 -0.012 0.000 2.166 354 N HA -0.133 4.609 4.740 0.003 0.000 0.186 354 N C 2.114 177.507 175.510 -0.196 0.000 1.019 354 N CA 1.151 54.101 53.050 -0.167 0.000 0.856 354 N CB -0.814 37.678 38.487 0.009 0.000 0.993 354 N HN 0.110 nan 8.380 nan 0.000 0.426 355 V N 1.624 121.498 119.914 -0.067 0.000 2.332 355 V HA -0.229 3.893 4.120 0.003 0.000 0.248 355 V C 2.430 178.462 176.094 -0.103 0.000 1.055 355 V CA 1.820 64.096 62.300 -0.041 0.000 1.038 355 V CB -0.994 30.808 31.823 -0.035 0.000 0.651 355 V HN 0.307 nan 8.190 nan 0.000 0.450 356 A N 0.506 123.243 122.820 -0.140 0.000 1.883 356 A HA -0.150 4.172 4.320 0.003 0.000 0.217 356 A C 2.464 179.935 177.584 -0.187 0.000 1.186 356 A CA 2.117 54.071 52.037 -0.137 0.000 0.624 356 A CB -1.396 17.527 19.000 -0.128 0.000 0.822 356 A HN 0.539 nan 8.150 nan 0.000 0.444 357 G N -1.572 107.049 108.800 -0.298 0.000 2.469 357 G HA2 -0.240 3.722 3.960 0.003 0.000 0.219 357 G HA3 -0.240 3.722 3.960 0.003 0.000 0.219 357 G C 1.268 175.882 174.900 -0.476 0.000 1.150 357 G CA 1.377 46.200 45.100 -0.462 0.000 0.763 357 G HN 0.590 nan 8.290 nan 0.000 0.561 358 Y N 0.836 121.054 120.300 -0.137 0.000 2.466 358 Y HA 0.226 4.778 4.550 0.004 0.000 0.272 358 Y C 2.309 178.085 175.900 -0.206 0.000 1.169 358 Y CA 0.051 58.044 58.100 -0.179 0.000 1.285 358 Y CB 0.197 38.584 38.460 -0.123 0.000 1.078 358 Y HN 0.257 nan 8.280 nan 0.000 0.523 359 S N -1.716 113.944 115.700 -0.067 0.000 2.601 359 S HA 0.100 4.572 4.470 0.003 0.000 0.244 359 S C -0.145 174.485 174.600 0.050 0.000 1.001 359 S CA -0.317 57.870 58.200 -0.021 0.000 0.984 359 S CB -0.781 62.403 63.200 -0.027 0.000 0.842 359 S HN 0.461 nan 8.310 nan 0.000 0.474 360 H N 2.298 121.350 119.070 -0.029 0.000 2.626 360 H HA -0.170 4.388 4.556 0.003 0.000 0.317 360 H C -0.175 175.129 175.328 -0.040 0.000 1.140 360 H CA 1.011 57.040 56.048 -0.032 0.000 1.134 360 H CB -2.336 27.414 29.762 -0.021 0.000 1.486 360 H HN 0.804 nan 8.280 nan 0.000 0.417 361 N N -0.172 118.524 118.700 -0.006 0.000 2.725 361 N HA -0.203 4.538 4.740 0.003 0.000 0.251 361 N C -0.153 175.350 175.510 -0.012 0.000 1.031 361 N CA 0.564 53.601 53.050 -0.022 0.000 0.720 361 N CB -0.208 38.271 38.487 -0.013 0.000 0.930 361 N HN 0.418 nan 8.380 nan 0.000 0.543 362 R N -0.240 120.253 120.500 -0.012 0.000 2.989 362 R HA 0.146 4.488 4.340 0.003 0.000 0.340 362 R C -1.833 174.446 176.300 -0.036 0.000 1.205 362 R CA -1.205 54.884 56.100 -0.019 0.000 1.235 362 R CB 0.594 30.895 30.300 0.002 0.000 1.394 362 R HN 0.289 nan 8.270 nan 0.000 0.598 363 P HA -0.166 nan 4.420 nan 0.000 0.217 363 P C 1.357 178.616 177.300 -0.068 0.000 1.150 363 P CA 0.676 63.730 63.100 -0.077 0.000 0.832 363 P CB 0.428 32.054 31.700 -0.122 0.000 0.787 364 L N -0.124 121.044 121.223 -0.093 0.000 2.072 364 L HA -0.043 4.299 4.340 0.003 0.000 0.205 364 L C 2.328 179.178 176.870 -0.033 0.000 1.079 364 L CA 2.182 56.968 54.840 -0.091 0.000 0.752 364 L CB -1.697 40.270 42.059 -0.154 0.000 0.906 364 L HN -0.091 nan 8.230 nan 0.000 0.436 365 T N -1.422 113.114 114.554 -0.031 0.000 2.708 365 T HA -0.257 4.094 4.350 0.003 0.000 0.266 365 T C 2.047 176.800 174.700 0.088 0.000 1.037 365 T CA 1.619 63.715 62.100 -0.007 0.000 1.146 365 T CB -0.836 68.016 68.868 -0.027 0.000 0.865 365 T HN 0.610 nan 8.240 nan 0.000 0.435 366 C N 0.787 120.132 119.300 0.074 0.000 2.436 366 C HA -0.030 4.431 4.460 0.003 0.000 0.277 366 C C 2.536 177.633 174.990 0.178 0.000 1.241 366 C CA 0.323 59.419 59.018 0.130 0.000 1.721 366 C CB -1.336 26.441 27.740 0.063 0.000 2.043 366 C HN 0.489 nan 8.230 nan 0.000 0.472 367 I N 0.835 121.468 120.570 0.105 0.000 2.226 367 I HA -0.147 4.025 4.170 0.003 0.000 0.245 367 I C 2.439 178.647 176.117 0.151 0.000 1.100 367 I CA 1.769 63.128 61.300 0.099 0.000 1.374 367 I CB -0.418 37.601 38.000 0.032 0.000 1.057 367 I HN 0.300 nan 8.210 nan 0.000 0.413 368 M N -1.450 118.256 119.600 0.176 0.000 2.175 368 M HA -0.245 4.237 4.480 0.003 0.000 0.264 368 M C 2.391 178.922 176.300 0.386 0.000 1.063 368 M CA 1.713 57.168 55.300 0.257 0.000 1.119 368 M CB -1.274 31.417 32.600 0.152 0.000 1.377 368 M HN 0.320 nan 8.290 nan 0.000 0.415 369 Y N 1.013 121.492 120.300 0.298 0.000 2.242 369 Y HA -0.109 4.443 4.550 0.003 0.000 0.291 369 Y C 2.376 178.373 175.900 0.162 0.000 1.137 369 Y CA 1.677 59.938 58.100 0.267 0.000 1.181 369 Y CB -0.230 38.391 38.460 0.268 0.000 0.989 369 Y HN 0.200 nan 8.280 nan 0.000 0.527 370 A N 0.562 123.548 122.820 0.276 0.000 1.883 370 A HA -0.207 4.115 4.320 0.003 0.000 0.217 370 A C 2.245 179.838 177.584 0.015 0.000 1.186 370 A CA 2.157 54.279 52.037 0.142 0.000 0.624 370 A CB -1.163 17.936 19.000 0.165 0.000 0.822 370 A HN 0.557 nan 8.150 nan 0.000 0.444 371 I N -1.949 118.631 120.570 0.015 0.000 2.226 371 I HA -0.243 3.929 4.170 0.003 0.000 0.245 371 I C 2.242 178.363 176.117 0.006 0.000 1.100 371 I CA 1.326 62.549 61.300 -0.128 0.000 1.374 371 I CB -0.351 37.610 38.000 -0.064 0.000 1.057 371 I HN 0.277 nan 8.210 nan 0.000 0.413 372 F N 0.853 120.704 119.950 -0.166 0.000 2.186 372 F HA -0.167 4.362 4.527 0.003 0.000 0.299 372 F C 2.697 178.319 175.800 -0.297 0.000 1.090 372 F CA 1.122 58.973 58.000 -0.249 0.000 1.307 372 F CB -0.620 38.082 39.000 -0.498 0.000 1.019 372 F HN 0.083 nan 8.300 nan 0.000 0.489 373 Q N 0.044 119.725 119.800 -0.197 0.000 2.020 373 Q HA -0.242 4.099 4.340 0.003 0.000 0.202 373 Q C 2.168 178.105 176.000 -0.104 0.000 0.982 373 Q CA 1.678 57.349 55.803 -0.219 0.000 0.838 373 Q CB -0.701 27.874 28.738 -0.271 0.000 0.899 373 Q HN 0.345 nan 8.270 nan 0.000 0.423 374 E N 1.211 121.373 120.200 -0.063 0.000 2.108 374 E HA -0.212 4.140 4.350 0.003 0.000 0.203 374 E C 1.575 178.179 176.600 0.006 0.000 1.022 374 E CA 1.681 58.077 56.400 -0.007 0.000 0.823 374 E CB -0.010 29.696 29.700 0.010 0.000 0.744 374 E HN 0.204 nan 8.360 nan 0.000 0.456 375 R N -0.620 119.865 120.500 -0.024 0.000 2.334 375 R HA 0.091 4.433 4.340 0.003 0.000 0.216 375 R C 0.126 176.387 176.300 -0.064 0.000 0.905 375 R CA 0.662 56.749 56.100 -0.020 0.000 1.064 375 R CB 0.264 30.549 30.300 -0.024 0.000 1.046 375 R HN 0.148 nan 8.270 nan 0.000 0.508 376 D N -0.266 120.083 120.400 -0.086 0.000 2.907 376 D HA -0.166 4.476 4.640 0.003 0.000 0.226 376 D C 0.427 176.663 176.300 -0.105 0.000 1.141 376 D CA 0.364 54.309 54.000 -0.091 0.000 0.779 376 D CB -1.072 39.684 40.800 -0.073 0.000 1.095 376 D HN 0.208 nan 8.370 nan 0.000 0.430 377 L N -0.327 120.814 121.223 -0.135 0.000 2.156 377 L HA -0.053 4.289 4.340 0.003 0.000 0.208 377 L C 2.502 179.398 176.870 0.044 0.000 1.095 377 L CA 0.677 55.460 54.840 -0.094 0.000 0.770 377 L CB -0.268 41.530 42.059 -0.435 0.000 0.914 377 L HN 0.296 nan 8.230 nan 0.000 0.439 378 L N -0.395 120.830 121.223 0.003 0.000 2.017 378 L HA -0.239 4.103 4.340 0.003 0.000 0.208 378 L C 2.600 179.479 176.870 0.016 0.000 1.073 378 L CA 1.448 56.299 54.840 0.018 0.000 0.745 378 L CB -0.497 41.500 42.059 -0.103 0.000 0.894 378 L HN 0.181 nan 8.230 nan 0.000 0.432 379 K N -0.289 120.090 120.400 -0.036 0.000 1.991 379 K HA -0.156 4.166 4.320 0.003 0.000 0.212 379 K C 2.084 178.633 176.600 -0.085 0.000 1.049 379 K CA 2.124 58.382 56.287 -0.048 0.000 0.932 379 K CB -0.391 32.071 32.500 -0.062 0.000 0.717 379 K HN 0.199 nan 8.250 nan 0.000 0.441 380 T N 0.296 114.751 114.554 -0.164 0.000 2.737 380 T HA -0.154 4.198 4.350 0.003 0.000 0.269 380 T C 1.065 175.459 174.700 -0.511 0.000 1.040 380 T CA 1.428 63.303 62.100 -0.375 0.000 1.142 380 T CB -0.197 68.342 68.868 -0.547 0.000 0.861 380 T HN 0.093 nan 8.240 nan 0.000 0.456 381 F N 0.455 120.410 119.950 0.009 0.000 2.639 381 F HA 0.427 4.956 4.527 0.003 0.000 0.302 381 F C 0.854 176.682 175.800 0.045 0.000 1.097 381 F CA -0.768 57.257 58.000 0.041 0.000 1.294 381 F CB -0.186 38.862 39.000 0.080 0.000 1.027 381 F HN -0.133 nan 8.300 nan 0.000 0.550 382 R N 1.012 121.582 120.500 0.116 0.000 3.264 382 R HA -0.187 4.155 4.340 0.003 0.000 0.251 382 R C -0.767 175.599 176.300 0.109 0.000 0.971 382 R CA 0.320 56.471 56.100 0.085 0.000 0.658 382 R CB -2.347 27.994 30.300 0.069 0.000 1.095 382 R HN 0.295 nan 8.270 nan 0.000 0.443 383 I N 0.915 121.558 120.570 0.122 0.000 2.336 383 I HA 0.138 4.310 4.170 0.003 0.000 0.292 383 I C 1.133 177.307 176.117 0.096 0.000 0.991 383 I CA -0.482 60.889 61.300 0.119 0.000 1.227 383 I CB 1.747 39.838 38.000 0.152 0.000 1.366 383 I HN 0.197 nan 8.210 nan 0.000 0.466 384 S N 3.464 119.229 115.700 0.109 0.000 2.601 384 S HA 0.222 4.694 4.470 0.003 0.000 0.271 384 S C 1.000 175.699 174.600 0.165 0.000 1.305 384 S CA -0.641 57.626 58.200 0.111 0.000 1.022 384 S CB 1.689 64.950 63.200 0.102 0.000 0.940 384 S HN 0.611 nan 8.310 nan 0.000 0.525 385 S N 1.373 117.173 115.700 0.166 0.000 2.383 385 S HA -0.173 4.298 4.470 0.003 0.000 0.229 385 S C 1.447 176.178 174.600 0.219 0.000 1.030 385 S CA 1.853 60.203 58.200 0.250 0.000 1.002 385 S CB -0.767 62.570 63.200 0.229 0.000 0.829 385 S HN 0.966 nan 8.310 nan 0.000 0.467 386 D N 0.850 121.335 120.400 0.141 0.000 2.087 386 D HA -0.128 4.514 4.640 0.003 0.000 0.192 386 D C 1.905 178.280 176.300 0.125 0.000 0.993 386 D CA 1.980 56.037 54.000 0.096 0.000 0.828 386 D CB -0.282 40.551 40.800 0.055 0.000 0.968 386 D HN 0.323 nan 8.370 nan 0.000 0.448 387 T N -0.641 114.006 114.554 0.155 0.000 2.746 387 T HA -0.150 4.202 4.350 0.003 0.000 0.267 387 T C 1.642 176.432 174.700 0.151 0.000 1.039 387 T CA 1.045 63.235 62.100 0.151 0.000 1.142 387 T CB -0.612 68.329 68.868 0.121 0.000 0.866 387 T HN 0.205 nan 8.240 nan 0.000 0.444 388 F N 1.378 121.354 119.950 0.043 0.000 2.146 388 F HA 0.085 4.615 4.527 0.004 0.000 0.298 388 F C 1.929 177.768 175.800 0.064 0.000 1.096 388 F CA 0.726 58.740 58.000 0.024 0.000 1.275 388 F CB -0.345 38.671 39.000 0.026 0.000 1.008 388 F HN 0.061 nan 8.300 nan 0.000 0.480 389 I N -0.707 119.947 120.570 0.139 0.000 2.286 389 I HA -0.268 3.904 4.170 0.003 0.000 0.245 389 I C 2.195 178.281 176.117 -0.052 0.000 1.104 389 I CA 1.567 62.874 61.300 0.012 0.000 1.397 389 I CB -0.902 37.123 38.000 0.041 0.000 1.072 389 I HN 0.061 nan 8.210 nan 0.000 0.417 390 T N 0.142 114.698 114.554 0.002 0.000 2.684 390 T HA -0.283 4.069 4.350 0.003 0.000 0.267 390 T C 1.794 176.482 174.700 -0.019 0.000 1.036 390 T CA 1.852 63.955 62.100 0.004 0.000 1.148 390 T CB -0.569 68.332 68.868 0.056 0.000 0.863 390 T HN 0.358 nan 8.240 nan 0.000 0.436 391 Y N 1.515 121.730 120.300 -0.142 0.000 2.114 391 Y HA -0.145 4.407 4.550 0.003 0.000 0.284 391 Y C 2.376 178.139 175.900 -0.228 0.000 1.143 391 Y CA 1.306 59.296 58.100 -0.183 0.000 1.135 391 Y CB -0.327 37.992 38.460 -0.234 0.000 0.980 391 Y HN -0.009 nan 8.280 nan 0.000 0.499 392 M N -0.251 119.184 119.600 -0.275 0.000 2.149 392 M HA -0.276 4.206 4.480 0.003 0.000 0.261 392 M C 2.204 178.363 176.300 -0.236 0.000 1.064 392 M CA 1.727 56.827 55.300 -0.334 0.000 1.102 392 M CB -1.130 31.213 32.600 -0.428 0.000 1.369 392 M HN 0.483 nan 8.290 nan 0.000 0.408 393 M N -0.929 118.570 119.600 -0.168 0.000 2.132 393 M HA -0.160 4.322 4.480 0.003 0.000 0.263 393 M C 2.046 178.294 176.300 -0.087 0.000 1.065 393 M CA 1.624 56.865 55.300 -0.099 0.000 1.122 393 M CB -0.680 31.883 32.600 -0.063 0.000 1.365 393 M HN 0.250 nan 8.290 nan 0.000 0.411 394 T N 1.235 115.707 114.554 -0.136 0.000 2.746 394 T HA -0.151 4.201 4.350 0.003 0.000 0.267 394 T C 1.685 176.299 174.700 -0.143 0.000 1.039 394 T CA 1.223 63.259 62.100 -0.106 0.000 1.142 394 T CB -0.367 68.393 68.868 -0.180 0.000 0.866 394 T HN 0.232 nan 8.240 nan 0.000 0.444 395 L N 1.435 122.422 121.223 -0.395 0.000 2.012 395 L HA -0.051 4.291 4.340 0.003 0.000 0.210 395 L C 2.439 179.314 176.870 0.007 0.000 1.073 395 L CA 1.996 56.637 54.840 -0.331 0.000 0.748 395 L CB -0.669 41.093 42.059 -0.496 0.000 0.891 395 L HN 0.265 nan 8.230 nan 0.000 0.431 396 E N -1.125 119.084 120.200 0.014 0.000 2.153 396 E HA -0.260 4.092 4.350 0.003 0.000 0.194 396 E C 1.857 178.549 176.600 0.155 0.000 0.988 396 E CA 1.322 57.788 56.400 0.110 0.000 0.811 396 E CB -0.194 29.505 29.700 -0.001 0.000 0.746 396 E HN 0.592 nan 8.360 nan 0.000 0.466 397 D N -1.173 119.296 120.400 0.115 0.000 2.312 397 D HA -0.105 4.537 4.640 0.003 0.000 0.211 397 D C 0.833 177.176 176.300 0.071 0.000 0.964 397 D CA 0.677 54.729 54.000 0.088 0.000 0.877 397 D CB 0.186 41.019 40.800 0.055 0.000 0.924 397 D HN 0.339 nan 8.370 nan 0.000 0.515 398 H N -1.760 117.327 119.070 0.030 0.000 2.575 398 H HA 0.119 4.677 4.556 0.003 0.000 0.267 398 H C -0.371 174.987 175.328 0.049 0.000 0.966 398 H CA -0.025 56.039 56.048 0.025 0.000 1.165 398 H CB 0.084 29.804 29.762 -0.071 0.000 1.433 398 H HN 0.086 nan 8.280 nan 0.000 0.544 399 Y N 1.200 121.592 120.300 0.153 0.000 2.359 399 Y HA 0.078 4.630 4.550 0.003 0.000 0.330 399 Y C 0.331 176.373 175.900 0.237 0.000 1.143 399 Y CA -0.378 57.799 58.100 0.128 0.000 1.318 399 Y CB 0.311 38.792 38.460 0.034 0.000 1.234 399 Y HN 0.225 nan 8.280 nan 0.000 0.522 400 H N 1.357 120.543 119.070 0.193 0.000 2.800 400 H HA 0.106 4.664 4.556 0.003 0.000 0.291 400 H C 0.922 176.316 175.328 0.109 0.000 1.076 400 H CA -0.511 55.610 56.048 0.121 0.000 1.452 400 H CB 1.211 31.045 29.762 0.120 0.000 1.461 400 H HN 0.656 nan 8.280 nan 0.000 0.488 401 S N 1.464 117.267 115.700 0.172 0.000 2.474 401 S HA -0.124 4.348 4.470 0.003 0.000 0.235 401 S C 1.168 175.823 174.600 0.092 0.000 0.997 401 S CA 1.043 59.305 58.200 0.103 0.000 0.949 401 S CB 0.042 63.274 63.200 0.053 0.000 0.766 401 S HN 0.744 nan 8.310 nan 0.000 0.517 402 D N 0.619 121.084 120.400 0.109 0.000 2.325 402 D HA 0.054 4.696 4.640 0.003 0.000 0.225 402 D C 0.002 176.370 176.300 0.113 0.000 1.096 402 D CA 0.016 54.068 54.000 0.087 0.000 0.844 402 D CB -0.136 40.702 40.800 0.062 0.000 0.925 402 D HN 0.093 nan 8.370 nan 0.000 0.513 403 V N 1.130 121.132 119.914 0.146 0.000 2.398 403 V HA 0.483 4.605 4.120 0.003 0.000 0.286 403 V C 1.330 177.484 176.094 0.099 0.000 1.026 403 V CA -0.333 62.050 62.300 0.138 0.000 0.868 403 V CB 1.263 33.192 31.823 0.177 0.000 0.982 403 V HN 0.203 nan 8.190 nan 0.000 0.443 404 A N 4.170 127.038 122.820 0.080 0.000 1.898 404 A HA -0.153 4.169 4.320 0.003 0.000 0.216 404 A C 1.749 179.385 177.584 0.087 0.000 1.181 404 A CA 1.845 53.921 52.037 0.065 0.000 0.620 404 A CB -0.300 18.725 19.000 0.041 0.000 0.819 404 A HN 0.917 nan 8.150 nan 0.000 0.442 405 Y N -0.996 119.248 120.300 -0.093 0.000 2.472 405 Y HA 0.190 4.742 4.550 0.003 0.000 0.288 405 Y C 0.869 176.587 175.900 -0.304 0.000 1.154 405 Y CA 0.575 58.552 58.100 -0.205 0.000 1.238 405 Y CB 0.213 38.406 38.460 -0.444 0.000 1.287 405 Y HN 0.376 nan 8.280 nan 0.000 0.524 406 H N 1.942 120.979 119.070 -0.056 0.000 2.966 406 H HA 0.179 4.737 4.556 0.003 0.000 0.217 406 H C -0.733 174.611 175.328 0.026 0.000 1.906 406 H CA -0.150 55.812 56.048 -0.145 0.000 1.351 406 H CB -0.979 28.488 29.762 -0.492 0.000 1.722 406 H HN 0.406 nan 8.280 nan 0.000 0.562 407 N N -1.788 116.942 118.700 0.050 0.000 3.002 407 N HA 0.103 4.845 4.740 0.003 0.000 0.331 407 N C 1.052 176.393 175.510 -0.282 0.000 1.384 407 N CA -0.417 52.670 53.050 0.062 0.000 0.780 407 N CB 0.434 38.950 38.487 0.049 0.000 1.492 407 N HN 0.039 nan 8.380 nan 0.000 0.608 408 S N -1.142 114.327 115.700 -0.385 0.000 2.469 408 S HA -0.097 4.374 4.470 0.003 0.000 0.238 408 S C 1.504 175.866 174.600 -0.397 0.000 0.998 408 S CA 0.341 58.147 58.200 -0.656 0.000 0.957 408 S CB -0.439 62.550 63.200 -0.352 0.000 0.764 408 S HN 0.420 nan 8.310 nan 0.000 0.514 409 L N 2.090 123.177 121.223 -0.228 0.000 2.017 409 L HA -0.007 4.335 4.340 0.003 0.000 0.208 409 L C 2.524 179.333 176.870 -0.102 0.000 1.073 409 L CA 2.160 56.912 54.840 -0.146 0.000 0.745 409 L CB -1.475 40.532 42.059 -0.087 0.000 0.894 409 L HN 0.580 nan 8.230 nan 0.000 0.432 410 H N -0.720 118.184 119.070 -0.278 0.000 2.357 410 H HA -0.020 4.538 4.556 0.003 0.000 0.301 410 H C 2.006 177.136 175.328 -0.329 0.000 1.082 410 H CA 1.639 57.389 56.048 -0.495 0.000 1.342 410 H CB 0.015 29.333 29.762 -0.740 0.000 1.389 410 H HN 0.295 nan 8.280 nan 0.000 0.511 411 A N 1.050 123.568 122.820 -0.503 0.000 1.908 411 A HA -0.088 4.233 4.320 0.003 0.000 0.218 411 A C 2.632 180.035 177.584 -0.302 0.000 1.181 411 A CA 1.885 53.663 52.037 -0.430 0.000 0.627 411 A CB -1.407 17.169 19.000 -0.706 0.000 0.818 411 A HN 0.648 nan 8.150 nan 0.000 0.445 412 A N -0.008 122.636 122.820 -0.294 0.000 1.898 412 A HA -0.164 4.158 4.320 0.003 0.000 0.216 412 A C 1.848 179.327 177.584 -0.175 0.000 1.181 412 A CA 2.134 54.057 52.037 -0.189 0.000 0.620 412 A CB -0.713 18.185 19.000 -0.170 0.000 0.819 412 A HN 0.568 nan 8.150 nan 0.000 0.442 413 D N -0.214 120.049 120.400 -0.228 0.000 2.092 413 D HA -0.146 4.496 4.640 0.003 0.000 0.193 413 D C 1.774 177.906 176.300 -0.280 0.000 0.994 413 D CA 1.934 55.787 54.000 -0.245 0.000 0.828 413 D CB -0.230 40.383 40.800 -0.311 0.000 0.963 413 D HN 0.144 nan 8.370 nan 0.000 0.450 414 V N 0.806 120.503 119.914 -0.362 0.000 2.343 414 V HA -0.188 3.934 4.120 0.003 0.000 0.247 414 V C 2.643 178.630 176.094 -0.177 0.000 1.051 414 V CA 1.733 63.842 62.300 -0.319 0.000 1.036 414 V CB -1.087 30.455 31.823 -0.469 0.000 0.654 414 V HN 0.375 nan 8.190 nan 0.000 0.451 415 A N -0.671 122.076 122.820 -0.121 0.000 1.883 415 A HA -0.301 4.020 4.320 0.003 0.000 0.217 415 A C 2.284 179.896 177.584 0.046 0.000 1.186 415 A CA 2.099 54.129 52.037 -0.011 0.000 0.624 415 A CB -0.597 18.411 19.000 0.014 0.000 0.822 415 A HN 0.509 nan 8.150 nan 0.000 0.444 416 Q N -0.006 119.800 119.800 0.011 0.000 2.119 416 Q HA -0.119 4.223 4.340 0.003 0.000 0.201 416 Q C 2.209 178.271 176.000 0.102 0.000 0.972 416 Q CA 1.867 57.716 55.803 0.076 0.000 0.847 416 Q CB -0.177 28.568 28.738 0.013 0.000 0.903 416 Q HN 0.618 nan 8.270 nan 0.000 0.433 417 S N -0.065 115.623 115.700 -0.020 0.000 2.371 417 S HA -0.080 4.392 4.470 0.003 0.000 0.224 417 S C 1.970 176.675 174.600 0.175 0.000 1.029 417 S CA 1.459 59.661 58.200 0.003 0.000 0.978 417 S CB -0.359 62.712 63.200 -0.215 0.000 0.833 417 S HN 0.446 nan 8.310 nan 0.000 0.466 418 T N 0.992 115.600 114.554 0.091 0.000 2.699 418 T HA -0.200 4.152 4.350 0.003 0.000 0.268 418 T C 1.728 176.522 174.700 0.157 0.000 1.036 418 T CA 1.965 64.120 62.100 0.092 0.000 1.147 418 T CB -0.489 68.405 68.868 0.043 0.000 0.862 418 T HN 0.608 nan 8.240 nan 0.000 0.446 419 H N 0.818 119.946 119.070 0.097 0.000 2.353 419 H HA 0.001 4.559 4.556 0.003 0.000 0.300 419 H C 1.998 177.413 175.328 0.145 0.000 1.090 419 H CA 1.418 57.533 56.048 0.111 0.000 1.327 419 H CB -0.582 29.243 29.762 0.105 0.000 1.383 419 H HN 0.152 nan 8.280 nan 0.000 0.508 420 V N 0.596 120.532 119.914 0.037 0.000 2.307 420 V HA -0.214 3.908 4.120 0.003 0.000 0.245 420 V C 2.764 178.923 176.094 0.109 0.000 1.045 420 V CA 1.778 64.106 62.300 0.048 0.000 1.024 420 V CB -0.699 31.320 31.823 0.327 0.000 0.651 420 V HN 0.396 nan 8.190 nan 0.000 0.449 421 L N -0.693 120.656 121.223 0.211 0.000 2.127 421 L HA -0.187 4.155 4.340 0.003 0.000 0.211 421 L C 2.296 179.288 176.870 0.204 0.000 1.089 421 L CA 1.341 56.303 54.840 0.203 0.000 0.757 421 L CB -0.347 41.807 42.059 0.158 0.000 0.899 421 L HN 0.323 nan 8.230 nan 0.000 0.434 422 L N -1.361 119.949 121.223 0.145 0.000 2.362 422 L HA -0.142 4.200 4.340 0.003 0.000 0.219 422 L C 1.986 178.942 176.870 0.142 0.000 1.134 422 L CA 0.600 55.541 54.840 0.169 0.000 0.807 422 L CB -0.142 41.995 42.059 0.129 0.000 0.927 422 L HN 0.142 nan 8.230 nan 0.000 0.447 423 S N -1.580 114.161 115.700 0.067 0.000 2.577 423 S HA -0.018 4.454 4.470 0.003 0.000 0.219 423 S C 0.896 175.530 174.600 0.057 0.000 0.962 423 S CA -0.050 58.173 58.200 0.039 0.000 0.921 423 S CB -0.126 63.055 63.200 -0.031 0.000 0.789 423 S HN 0.380 nan 8.310 nan 0.000 0.497 424 T N 3.818 118.433 114.554 0.102 0.000 2.822 424 T HA 0.046 4.398 4.350 0.003 0.000 0.288 424 T C -1.683 173.041 174.700 0.039 0.000 0.991 424 T CA -1.149 61.005 62.100 0.089 0.000 1.176 424 T CB 0.527 69.499 68.868 0.172 0.000 0.951 424 T HN 0.028 nan 8.240 nan 0.000 0.526 425 P HA -0.130 nan 4.420 nan 0.000 0.217 425 P C 1.247 178.524 177.300 -0.038 0.000 1.151 425 P CA 1.497 64.589 63.100 -0.014 0.000 0.849 425 P CB -0.043 31.644 31.700 -0.022 0.000 0.787 426 A N -1.642 121.143 122.820 -0.058 0.000 2.066 426 A HA -0.052 4.270 4.320 0.003 0.000 0.218 426 A C 1.988 179.504 177.584 -0.114 0.000 1.157 426 A CA 1.191 53.170 52.037 -0.097 0.000 0.670 426 A CB -1.128 17.790 19.000 -0.138 0.000 0.804 426 A HN 0.189 nan 8.150 nan 0.000 0.453 427 L N -1.812 119.367 121.223 -0.073 0.000 2.672 427 L HA 0.107 4.449 4.340 0.003 0.000 0.236 427 L C 1.807 178.637 176.870 -0.068 0.000 1.092 427 L CA 0.692 55.472 54.840 -0.100 0.000 0.887 427 L CB -0.006 42.102 42.059 0.082 0.000 1.168 427 L HN 0.325 nan 8.230 nan 0.000 0.502 428 D N 1.384 121.783 120.400 -0.003 0.000 2.218 428 D HA -0.173 4.469 4.640 0.003 0.000 0.204 428 D C 1.960 178.267 176.300 0.013 0.000 0.976 428 D CA 1.400 55.423 54.000 0.039 0.000 0.853 428 D CB 0.379 41.198 40.800 0.030 0.000 0.939 428 D HN 0.249 nan 8.370 nan 0.000 0.481 429 A N -0.623 122.172 122.820 -0.042 0.000 2.195 429 A HA 0.188 4.510 4.320 0.003 0.000 0.210 429 A C 2.197 179.726 177.584 -0.091 0.000 1.165 429 A CA 0.269 52.278 52.037 -0.047 0.000 0.806 429 A CB 0.036 19.006 19.000 -0.050 0.000 0.847 429 A HN 0.180 nan 8.150 nan 0.000 0.482 430 V N -0.703 119.088 119.914 -0.204 0.000 2.379 430 V HA -0.051 4.071 4.120 0.003 0.000 0.245 430 V C 0.676 176.565 176.094 -0.342 0.000 1.044 430 V CA 0.990 63.062 62.300 -0.380 0.000 1.036 430 V CB -0.769 30.616 31.823 -0.729 0.000 0.664 430 V HN 0.445 nan 8.190 nan 0.000 0.453 431 F N 0.926 120.890 119.950 0.024 0.000 2.399 431 F HA 0.462 4.991 4.527 0.003 0.000 0.334 431 F C 1.034 176.859 175.800 0.043 0.000 1.097 431 F CA -1.188 56.834 58.000 0.036 0.000 1.076 431 F CB 0.770 39.797 39.000 0.045 0.000 1.162 431 F HN -0.015 nan 8.300 nan 0.000 0.495 432 T N -1.816 112.906 114.554 0.279 0.000 2.766 432 T HA 0.097 4.449 4.350 0.003 0.000 0.295 432 T C 0.873 175.688 174.700 0.192 0.000 1.024 432 T CA -0.677 61.533 62.100 0.184 0.000 1.018 432 T CB 0.748 69.712 68.868 0.161 0.000 1.002 432 T HN 0.522 nan 8.240 nan 0.000 0.532 433 D N -0.174 120.334 120.400 0.180 0.000 2.144 433 D HA -0.067 4.575 4.640 0.003 0.000 0.200 433 D C 1.953 178.453 176.300 0.333 0.000 0.978 433 D CA 0.669 54.813 54.000 0.239 0.000 0.833 433 D CB -0.154 40.755 40.800 0.180 0.000 0.961 433 D HN 0.360 nan 8.370 nan 0.000 0.470 434 L N 1.483 122.908 121.223 0.337 0.000 2.046 434 L HA -0.162 4.180 4.340 0.003 0.000 0.208 434 L C 2.023 178.904 176.870 0.018 0.000 1.077 434 L CA 1.684 56.597 54.840 0.121 0.000 0.747 434 L CB -0.300 41.827 42.059 0.113 0.000 0.896 434 L HN -0.053 nan 8.230 nan 0.000 0.432 435 E N -0.723 119.519 120.200 0.070 0.000 2.106 435 E HA -0.211 4.140 4.350 0.003 0.000 0.192 435 E C 2.281 178.845 176.600 -0.060 0.000 0.984 435 E CA 1.420 57.819 56.400 -0.000 0.000 0.806 435 E CB -0.160 29.561 29.700 0.036 0.000 0.750 435 E HN 0.515 nan 8.360 nan 0.000 0.458 436 I N 0.677 121.253 120.570 0.010 0.000 2.179 436 I HA -0.253 3.919 4.170 0.003 0.000 0.242 436 I C 2.360 178.478 176.117 0.002 0.000 1.088 436 I CA 0.538 61.842 61.300 0.006 0.000 1.357 436 I CB -0.069 37.971 38.000 0.067 0.000 1.051 436 I HN 0.140 nan 8.210 nan 0.000 0.409 437 L N 0.991 122.206 121.223 -0.013 0.000 2.017 437 L HA -0.181 4.161 4.340 0.003 0.000 0.208 437 L C 2.547 179.468 176.870 0.085 0.000 1.073 437 L CA 2.222 57.041 54.840 -0.035 0.000 0.745 437 L CB -0.858 41.066 42.059 -0.225 0.000 0.894 437 L HN 0.207 nan 8.230 nan 0.000 0.432 438 A N -0.411 122.416 122.820 0.011 0.000 1.865 438 A HA -0.164 4.158 4.320 0.003 0.000 0.217 438 A C 2.466 180.133 177.584 0.138 0.000 1.191 438 A CA 2.208 54.288 52.037 0.071 0.000 0.623 438 A CB -1.344 17.659 19.000 0.005 0.000 0.826 438 A HN 0.600 nan 8.150 nan 0.000 0.444 439 A N -0.298 122.551 122.820 0.048 0.000 1.902 439 A HA -0.087 4.235 4.320 0.003 0.000 0.217 439 A C 2.147 179.787 177.584 0.094 0.000 1.181 439 A CA 1.641 53.694 52.037 0.026 0.000 0.623 439 A CB -0.598 18.359 19.000 -0.072 0.000 0.818 439 A HN 0.519 nan 8.150 nan 0.000 0.443 440 I N -2.233 118.428 120.570 0.152 0.000 2.286 440 I HA -0.150 4.022 4.170 0.003 0.000 0.245 440 I C 2.329 178.629 176.117 0.305 0.000 1.104 440 I CA 1.229 62.661 61.300 0.221 0.000 1.397 440 I CB -0.338 37.818 38.000 0.259 0.000 1.072 440 I HN 0.416 nan 8.210 nan 0.000 0.417 441 F N 2.107 122.203 119.950 0.245 0.000 2.095 441 F HA -0.250 4.279 4.527 0.003 0.000 0.298 441 F C 2.511 178.401 175.800 0.150 0.000 1.104 441 F CA 1.377 59.521 58.000 0.239 0.000 1.232 441 F CB -0.415 38.760 39.000 0.291 0.000 0.987 441 F HN 0.013 nan 8.300 nan 0.000 0.475 442 A N 0.672 123.591 122.820 0.164 0.000 1.884 442 A HA -0.229 4.093 4.320 0.003 0.000 0.219 442 A C 2.460 180.050 177.584 0.010 0.000 1.197 442 A CA 2.548 54.618 52.037 0.055 0.000 0.637 442 A CB -1.728 17.338 19.000 0.111 0.000 0.827 442 A HN 0.565 nan 8.150 nan 0.000 0.450 443 A N -0.451 122.385 122.820 0.026 0.000 1.902 443 A HA 0.152 4.474 4.320 0.003 0.000 0.217 443 A C 2.547 180.185 177.584 0.090 0.000 1.181 443 A CA 2.287 54.323 52.037 -0.001 0.000 0.623 443 A CB -1.149 17.827 19.000 -0.040 0.000 0.818 443 A HN 1.239 nan 8.150 nan 0.000 0.443 444 A N 0.558 123.389 122.820 0.018 0.000 1.917 444 A HA -0.157 4.165 4.320 0.003 0.000 0.219 444 A C 2.035 179.616 177.584 -0.005 0.000 1.182 444 A CA 1.841 53.870 52.037 -0.015 0.000 0.633 444 A CB -0.780 18.197 19.000 -0.038 0.000 0.819 444 A HN 1.151 nan 8.150 nan 0.000 0.448 445 I N -3.335 117.141 120.570 -0.156 0.000 3.883 445 I HA 0.075 4.247 4.170 0.003 0.000 0.326 445 I C 1.905 177.969 176.117 -0.089 0.000 1.283 445 I CA 0.724 61.916 61.300 -0.180 0.000 1.161 445 I CB -0.474 37.260 38.000 -0.443 0.000 1.012 445 I HN 0.502 nan 8.210 nan 0.000 0.421 446 H N 0.809 119.844 119.070 -0.059 0.000 2.457 446 H HA -0.102 4.456 4.556 0.004 0.000 0.297 446 H C 0.109 175.334 175.328 -0.172 0.000 1.092 446 H CA 1.550 57.578 56.048 -0.032 0.000 1.309 446 H CB -0.190 29.582 29.762 0.016 0.000 1.382 446 H HN 0.423 nan 8.280 nan 0.000 0.535 447 D N 1.406 121.351 120.400 -0.759 0.000 2.623 447 D HA 0.130 4.771 4.640 0.003 0.000 0.252 447 D C -0.137 175.636 176.300 -0.878 0.000 1.294 447 D CA -0.269 53.126 54.000 -1.008 0.000 0.824 447 D CB 0.961 41.587 40.800 -0.290 0.000 1.070 447 D HN 0.105 nan 8.370 nan 0.000 0.487 448 V N 1.432 120.819 119.914 -0.879 0.000 2.673 448 V HA -0.036 4.086 4.120 0.003 0.000 0.303 448 V C 0.747 176.595 176.094 -0.409 0.000 1.046 448 V CA 0.822 62.446 62.300 -1.126 0.000 1.126 448 V CB 0.819 32.181 31.823 -0.769 0.000 0.934 448 V HN 0.389 nan 8.190 nan 0.000 0.487 449 D N 3.015 123.181 120.400 -0.391 0.000 2.981 449 D HA -0.219 4.423 4.640 0.003 0.000 0.223 449 D C 0.120 176.348 176.300 -0.120 0.000 1.151 449 D CA 1.222 55.147 54.000 -0.126 0.000 0.827 449 D CB -1.455 39.407 40.800 0.105 0.000 1.101 449 D HN 0.877 nan 8.370 nan 0.000 0.426 450 H N 0.049 119.005 119.070 -0.189 0.000 2.929 450 H HA 0.162 4.720 4.556 0.003 0.000 0.317 450 H C -1.571 173.597 175.328 -0.268 0.000 1.031 450 H CA -0.490 55.529 56.048 -0.049 0.000 1.466 450 H CB 1.252 31.013 29.762 -0.001 0.000 1.482 450 H HN 0.133 nan 8.280 nan 0.000 0.561 451 P HA 0.106 nan 4.420 nan 0.000 0.255 451 P C 0.619 178.076 177.300 0.261 0.000 1.248 451 P CA 1.015 64.213 63.100 0.162 0.000 0.807 451 P CB 0.491 32.259 31.700 0.114 0.000 1.150 452 G N -0.157 108.920 108.800 0.462 0.000 2.141 452 G HA2 -0.173 3.788 3.960 0.003 0.000 0.242 452 G HA3 -0.173 3.788 3.960 0.003 0.000 0.242 452 G C 0.057 175.061 174.900 0.173 0.000 0.982 452 G CA 0.133 45.371 45.100 0.230 0.000 0.662 452 G HN 0.539 nan 8.290 nan 0.000 0.527 453 V N -1.862 118.162 119.914 0.183 0.000 3.001 453 V HA 0.960 5.082 4.120 0.003 0.000 0.314 453 V C 0.535 176.687 176.094 0.096 0.000 1.099 453 V CA -0.177 62.125 62.300 0.004 0.000 0.989 453 V CB 1.628 33.292 31.823 -0.264 0.000 1.040 453 V HN 1.418 nan 8.190 nan 0.000 0.434 454 S N 1.331 117.070 115.700 0.065 0.000 2.617 454 S HA 0.297 4.769 4.470 0.003 0.000 0.269 454 S C 0.763 175.395 174.600 0.052 0.000 1.292 454 S CA -0.232 58.000 58.200 0.054 0.000 1.010 454 S CB 0.803 64.007 63.200 0.007 0.000 0.944 454 S HN 0.788 nan 8.310 nan 0.000 0.536 455 N N 1.060 119.756 118.700 -0.007 0.000 2.137 455 N HA -0.170 4.572 4.740 0.003 0.000 0.190 455 N C 1.666 177.179 175.510 0.004 0.000 1.017 455 N CA 1.662 54.699 53.050 -0.021 0.000 0.859 455 N CB -0.665 37.795 38.487 -0.045 0.000 1.002 455 N HN 0.791 nan 8.380 nan 0.000 0.428 456 Q N -0.129 119.675 119.800 0.006 0.000 2.123 456 Q HA 0.024 4.366 4.340 0.003 0.000 0.199 456 Q C 1.831 177.860 176.000 0.048 0.000 0.966 456 Q CA 0.918 56.724 55.803 0.005 0.000 0.845 456 Q CB -0.531 28.194 28.738 -0.021 0.000 0.907 456 Q HN 0.400 nan 8.270 nan 0.000 0.439 457 F N -0.043 119.880 119.950 -0.045 0.000 2.095 457 F HA -0.208 4.320 4.527 0.001 0.000 0.298 457 F C 1.515 177.298 175.800 -0.028 0.000 1.104 457 F CA 1.442 59.425 58.000 -0.028 0.000 1.232 457 F CB -0.119 38.873 39.000 -0.013 0.000 0.987 457 F HN 0.105 nan 8.300 nan 0.000 0.475 458 L N -0.175 121.116 121.223 0.114 0.000 2.083 458 L HA -0.236 4.106 4.340 0.003 0.000 0.209 458 L C 2.389 179.209 176.870 -0.083 0.000 1.083 458 L CA 1.341 56.186 54.840 0.007 0.000 0.752 458 L CB -0.615 41.467 42.059 0.038 0.000 0.899 458 L HN 0.216 nan 8.230 nan 0.000 0.433 459 I N -0.225 120.306 120.570 -0.064 0.000 2.133 459 I HA -0.271 3.901 4.170 0.003 0.000 0.238 459 I C 2.164 178.214 176.117 -0.112 0.000 1.074 459 I CA 1.124 62.382 61.300 -0.070 0.000 1.342 459 I CB -0.458 37.515 38.000 -0.045 0.000 1.053 459 I HN 0.300 nan 8.210 nan 0.000 0.404 460 N N 0.435 119.051 118.700 -0.140 0.000 2.205 460 N HA -0.160 4.582 4.740 0.003 0.000 0.186 460 N C 1.673 177.032 175.510 -0.251 0.000 1.015 460 N CA 1.985 54.930 53.050 -0.175 0.000 0.862 460 N CB -0.703 37.684 38.487 -0.167 0.000 0.986 460 N HN 0.487 nan 8.380 nan 0.000 0.429 461 T N -2.195 112.134 114.554 -0.374 0.000 3.163 461 T HA 0.126 4.478 4.350 0.003 0.000 0.252 461 T C 0.155 174.730 174.700 -0.207 0.000 1.056 461 T CA -0.476 61.402 62.100 -0.369 0.000 0.947 461 T CB -0.199 68.301 68.868 -0.613 0.000 1.016 461 T HN 0.018 nan 8.240 nan 0.000 0.554 462 N N 1.452 120.059 118.700 -0.154 0.000 2.725 462 N HA -0.154 4.588 4.740 0.003 0.000 0.251 462 N C -0.048 175.410 175.510 -0.086 0.000 1.031 462 N CA 0.913 53.904 53.050 -0.100 0.000 0.720 462 N CB -1.795 36.644 38.487 -0.081 0.000 0.930 462 N HN 0.654 nan 8.380 nan 0.000 0.543 463 S N -0.205 115.442 115.700 -0.089 0.000 2.566 463 S HA -0.005 4.467 4.470 0.003 0.000 0.280 463 S C 1.501 176.069 174.600 -0.053 0.000 1.343 463 S CA -0.148 58.017 58.200 -0.058 0.000 1.036 463 S CB 0.783 63.960 63.200 -0.038 0.000 0.866 463 S HN 0.174 nan 8.310 nan 0.000 0.526 464 E N 1.959 122.130 120.200 -0.049 0.000 2.204 464 E HA -0.119 4.233 4.350 0.003 0.000 0.195 464 E C 1.673 178.226 176.600 -0.080 0.000 0.990 464 E CA 0.753 57.117 56.400 -0.060 0.000 0.821 464 E CB -0.140 29.529 29.700 -0.051 0.000 0.750 464 E HN 0.538 nan 8.360 nan 0.000 0.477 465 L N 0.482 121.660 121.223 -0.075 0.000 2.072 465 L HA -0.012 4.329 4.340 0.003 0.000 0.205 465 L C 2.276 179.152 176.870 0.010 0.000 1.079 465 L CA 1.579 56.382 54.840 -0.063 0.000 0.752 465 L CB -1.043 40.951 42.059 -0.109 0.000 0.906 465 L HN -0.014 nan 8.230 nan 0.000 0.436 466 A N -1.101 121.714 122.820 -0.007 0.000 1.972 466 A HA -0.181 4.141 4.320 0.003 0.000 0.219 466 A C 2.337 179.914 177.584 -0.011 0.000 1.169 466 A CA 1.543 53.585 52.037 0.007 0.000 0.635 466 A CB -0.707 18.280 19.000 -0.022 0.000 0.810 466 A HN 0.402 nan 8.150 nan 0.000 0.446 467 L N -1.079 120.116 121.223 -0.046 0.000 2.056 467 L HA -0.172 4.169 4.340 0.003 0.000 0.207 467 L C 2.741 179.551 176.870 -0.099 0.000 1.078 467 L CA 2.088 56.891 54.840 -0.061 0.000 0.749 467 L CB -0.290 41.730 42.059 -0.065 0.000 0.901 467 L HN 0.674 nan 8.230 nan 0.000 0.433 468 M N -1.310 118.188 119.600 -0.170 0.000 2.117 468 M HA -0.272 4.209 4.480 0.003 0.000 0.262 468 M C 1.230 177.280 176.300 -0.416 0.000 1.065 468 M CA 1.992 57.086 55.300 -0.344 0.000 1.114 468 M CB -0.148 32.153 32.600 -0.499 0.000 1.361 468 M HN 0.132 nan 8.290 nan 0.000 0.408 469 Y N 0.684 120.966 120.300 -0.029 0.000 2.507 469 Y HA 0.305 4.857 4.550 0.003 0.000 0.254 469 Y C 0.294 176.178 175.900 -0.025 0.000 1.171 469 Y CA -0.549 57.537 58.100 -0.023 0.000 1.238 469 Y CB -0.048 38.395 38.460 -0.028 0.000 1.148 469 Y HN 0.389 nan 8.280 nan 0.000 0.525 470 N N 1.164 119.904 118.700 0.068 0.000 2.754 470 N HA -0.225 4.517 4.740 0.003 0.000 0.248 470 N C -0.680 174.852 175.510 0.035 0.000 1.093 470 N CA 1.259 54.330 53.050 0.035 0.000 0.699 470 N CB -1.268 37.237 38.487 0.030 0.000 1.016 470 N HN 0.470 nan 8.380 nan 0.000 0.552 471 D N -1.602 118.820 120.400 0.036 0.000 2.978 471 D HA -0.192 4.449 4.640 0.003 0.000 0.205 471 D C -0.282 176.025 176.300 0.012 0.000 1.093 471 D CA 1.603 55.612 54.000 0.015 0.000 1.006 471 D CB -1.046 39.753 40.800 -0.002 0.000 1.116 471 D HN 0.740 nan 8.370 nan 0.000 0.419 472 E N -0.259 119.956 120.200 0.026 0.000 2.185 472 E HA 0.488 4.840 4.350 0.003 0.000 0.261 472 E C -0.147 176.444 176.600 -0.015 0.000 0.879 472 E CA -0.561 55.843 56.400 0.007 0.000 0.756 472 E CB 1.599 31.308 29.700 0.014 0.000 1.152 472 E HN -0.039 nan 8.360 nan 0.000 0.416 473 S N 1.156 116.833 115.700 -0.039 0.000 3.550 473 S HA -0.166 4.306 4.470 0.003 0.000 0.372 473 S C 1.223 175.725 174.600 -0.162 0.000 0.966 473 S CA 0.261 58.414 58.200 -0.079 0.000 1.229 473 S CB -1.242 61.917 63.200 -0.069 0.000 0.917 473 S HN 0.487 nan 8.310 nan 0.000 0.496 474 V N 0.745 120.585 119.914 -0.122 0.000 2.233 474 V HA -0.246 3.876 4.120 0.003 0.000 0.247 474 V C 2.264 178.184 176.094 -0.289 0.000 1.050 474 V CA 2.471 64.692 62.300 -0.133 0.000 1.010 474 V CB -0.479 31.324 31.823 -0.033 0.000 0.637 474 V HN 0.689 nan 8.190 nan 0.000 0.444 475 L N -0.487 120.561 121.223 -0.293 0.000 2.017 475 L HA -0.201 4.141 4.340 0.003 0.000 0.208 475 L C 2.643 179.084 176.870 -0.715 0.000 1.073 475 L CA 1.622 56.145 54.840 -0.529 0.000 0.745 475 L CB -0.605 41.163 42.059 -0.485 0.000 0.894 475 L HN 0.342 nan 8.230 nan 0.000 0.432 476 E N -0.054 119.948 120.200 -0.330 0.000 2.077 476 E HA -0.170 4.182 4.350 0.003 0.000 0.193 476 E C 1.994 178.495 176.600 -0.164 0.000 0.989 476 E CA 0.873 57.214 56.400 -0.098 0.000 0.800 476 E CB -0.235 29.477 29.700 0.020 0.000 0.746 476 E HN 0.350 nan 8.360 nan 0.000 0.452 477 N N 0.068 118.563 118.700 -0.343 0.000 2.104 477 N HA -0.205 4.537 4.740 0.003 0.000 0.190 477 N C 1.832 177.089 175.510 -0.421 0.000 1.024 477 N CA 1.405 54.163 53.050 -0.487 0.000 0.853 477 N CB -0.333 37.529 38.487 -1.042 0.000 1.008 477 N HN 0.269 nan 8.380 nan 0.000 0.424 478 H N 0.896 119.612 119.070 -0.590 0.000 2.321 478 H HA -0.064 4.494 4.556 0.004 0.000 0.300 478 H C 1.858 177.123 175.328 -0.104 0.000 1.087 478 H CA 1.797 57.705 56.048 -0.234 0.000 1.319 478 H CB -0.198 29.431 29.762 -0.221 0.000 1.379 478 H HN 0.295 nan 8.280 nan 0.000 0.501 479 H N -0.002 118.996 119.070 -0.119 0.000 2.319 479 H HA -0.143 4.415 4.556 0.003 0.000 0.297 479 H C 2.642 177.912 175.328 -0.098 0.000 1.097 479 H CA 1.608 57.561 56.048 -0.158 0.000 1.285 479 H CB -0.687 29.023 29.762 -0.087 0.000 1.368 479 H HN 0.356 nan 8.280 nan 0.000 0.495 480 L N 0.009 121.298 121.223 0.109 0.000 2.056 480 L HA -0.125 4.217 4.340 0.003 0.000 0.207 480 L C 2.878 179.905 176.870 0.262 0.000 1.078 480 L CA 0.953 55.923 54.840 0.217 0.000 0.749 480 L CB -0.498 41.694 42.059 0.222 0.000 0.901 480 L HN 0.234 nan 8.230 nan 0.000 0.433 481 A N -0.274 122.622 122.820 0.127 0.000 1.865 481 A HA -0.184 4.138 4.320 0.003 0.000 0.217 481 A C 2.334 179.976 177.584 0.098 0.000 1.191 481 A CA 2.073 54.194 52.037 0.140 0.000 0.623 481 A CB -0.985 18.105 19.000 0.150 0.000 0.826 481 A HN 0.171 nan 8.150 nan 0.000 0.444 482 V N 0.028 119.900 119.914 -0.070 0.000 2.255 482 V HA -0.228 3.893 4.120 0.003 0.000 0.247 482 V C 2.875 178.947 176.094 -0.037 0.000 1.051 482 V CA 2.175 64.409 62.300 -0.110 0.000 1.018 482 V CB -1.642 30.031 31.823 -0.250 0.000 0.641 482 V HN 0.638 nan 8.190 nan 0.000 0.445 483 G N -1.188 107.596 108.800 -0.027 0.000 2.469 483 G HA2 -0.276 3.686 3.960 0.003 0.000 0.220 483 G HA3 -0.276 3.686 3.960 0.003 0.000 0.220 483 G C 1.465 176.443 174.900 0.130 0.000 1.136 483 G CA 1.087 46.180 45.100 -0.013 0.000 0.759 483 G HN 0.477 nan 8.290 nan 0.000 0.562 484 F N 0.366 120.446 119.950 0.218 0.000 2.317 484 F HA 0.226 4.754 4.527 0.003 0.000 0.293 484 F C 2.412 178.309 175.800 0.162 0.000 1.085 484 F CA 1.033 59.175 58.000 0.236 0.000 1.390 484 F CB 0.029 39.133 39.000 0.174 0.000 1.077 484 F HN -0.005 nan 8.300 nan 0.000 0.517 485 K N 1.000 121.563 120.400 0.272 0.000 2.211 485 K HA -0.109 4.213 4.320 0.003 0.000 0.204 485 K C 1.652 178.323 176.600 0.118 0.000 1.047 485 K CA 1.421 57.803 56.287 0.158 0.000 0.935 485 K CB -0.591 31.964 32.500 0.093 0.000 0.728 485 K HN 0.298 nan 8.250 nan 0.000 0.452 486 L N 0.028 121.322 121.223 0.118 0.000 2.418 486 L HA 0.019 4.361 4.340 0.003 0.000 0.218 486 L C 1.777 178.785 176.870 0.229 0.000 1.125 486 L CA 0.219 55.100 54.840 0.068 0.000 0.835 486 L CB -0.223 41.766 42.059 -0.118 0.000 0.953 486 L HN 0.121 nan 8.230 nan 0.000 0.454 487 L N -0.565 120.833 121.223 0.292 0.000 2.261 487 L HA -0.236 4.105 4.340 0.003 0.000 0.216 487 L C 2.265 179.201 176.870 0.110 0.000 1.114 487 L CA 1.205 56.143 54.840 0.164 0.000 0.777 487 L CB -0.464 41.654 42.059 0.099 0.000 0.910 487 L HN 0.377 nan 8.230 nan 0.000 0.440 488 Q N -0.649 119.215 119.800 0.108 0.000 2.432 488 Q HA 0.016 4.358 4.340 0.003 0.000 0.205 488 Q C 0.555 176.587 176.000 0.053 0.000 0.945 488 Q CA 0.018 55.864 55.803 0.071 0.000 0.924 488 Q CB 0.262 29.043 28.738 0.071 0.000 1.016 488 Q HN 0.466 nan 8.270 nan 0.000 0.503 489 E N 1.510 121.747 120.200 0.061 0.000 2.435 489 E HA -0.047 4.305 4.350 0.003 0.000 0.256 489 E C -0.293 176.337 176.600 0.049 0.000 1.245 489 E CA 0.183 56.615 56.400 0.053 0.000 0.989 489 E CB 0.413 30.145 29.700 0.052 0.000 0.983 489 E HN 0.157 nan 8.360 nan 0.000 0.480 490 E N 0.229 120.466 120.200 0.062 0.000 2.351 490 E HA -0.055 4.297 4.350 0.003 0.000 0.266 490 E C -0.777 175.920 176.600 0.162 0.000 1.031 490 E CA 0.232 56.676 56.400 0.073 0.000 0.911 490 E CB -0.117 29.672 29.700 0.149 0.000 0.986 490 E HN 0.467 nan 8.360 nan 0.000 0.446 491 H N 0.801 119.892 119.070 0.034 0.000 2.862 491 H HA -0.190 4.368 4.556 0.003 0.000 0.290 491 H C 0.129 175.482 175.328 0.042 0.000 1.211 491 H CA 0.633 56.702 56.048 0.035 0.000 1.140 491 H CB -1.895 27.886 29.762 0.033 0.000 1.341 491 H HN 0.438 nan 8.280 nan 0.000 0.392 492 C N -0.578 118.786 119.300 0.105 0.000 3.183 492 C HA 0.097 4.559 4.460 0.003 0.000 0.285 492 C C 1.099 176.092 174.990 0.005 0.000 1.313 492 C CA -0.234 58.859 59.018 0.124 0.000 1.711 492 C CB -0.006 27.854 27.740 0.200 0.000 2.135 492 C HN 0.566 nan 8.230 nan 0.000 0.651 493 D N 2.129 122.510 120.400 -0.032 0.000 2.498 493 D HA 0.093 4.734 4.640 0.003 0.000 0.229 493 D C 1.327 177.516 176.300 -0.185 0.000 1.188 493 D CA -0.119 53.821 54.000 -0.100 0.000 1.028 493 D CB -0.136 40.648 40.800 -0.027 0.000 1.087 493 D HN 0.613 nan 8.370 nan 0.000 0.510 494 I N -1.076 119.227 120.570 -0.445 0.000 2.916 494 I HA -0.032 4.140 4.170 0.003 0.000 0.267 494 I C 0.345 176.151 176.117 -0.519 0.000 1.263 494 I CA 0.691 61.684 61.300 -0.513 0.000 1.471 494 I CB -0.265 37.311 38.000 -0.706 0.000 1.089 494 I HN -0.005 nan 8.210 nan 0.000 0.468 495 F N 0.598 120.465 119.950 -0.137 0.000 2.647 495 F HA 0.368 4.896 4.527 0.003 0.000 0.300 495 F C 1.899 177.674 175.800 -0.042 0.000 1.106 495 F CA -0.364 57.568 58.000 -0.115 0.000 1.313 495 F CB -0.263 38.631 39.000 -0.178 0.000 1.007 495 F HN 0.031 nan 8.300 nan 0.000 0.536 496 M N 0.486 120.136 119.600 0.084 0.000 2.144 496 M HA -0.240 4.242 4.480 0.003 0.000 0.260 496 M C 1.038 177.389 176.300 0.085 0.000 1.067 496 M CA 1.885 57.227 55.300 0.070 0.000 1.095 496 M CB -0.050 32.572 32.600 0.036 0.000 1.365 496 M HN 0.013 nan 8.290 nan 0.000 0.406 497 N N 0.530 119.294 118.700 0.107 0.000 2.336 497 N HA 0.223 4.965 4.740 0.003 0.000 0.189 497 N C -0.233 175.361 175.510 0.139 0.000 1.113 497 N CA 0.204 53.320 53.050 0.111 0.000 0.858 497 N CB 0.034 38.587 38.487 0.111 0.000 0.970 497 N HN 0.369 nan 8.380 nan 0.000 0.471 498 L N 1.155 122.472 121.223 0.155 0.000 2.417 498 L HA 0.195 4.537 4.340 0.003 0.000 0.268 498 L C 1.243 178.167 176.870 0.089 0.000 1.158 498 L CA -0.460 54.469 54.840 0.148 0.000 0.819 498 L CB 0.352 42.469 42.059 0.096 0.000 1.112 498 L HN 0.064 nan 8.230 nan 0.000 0.458 499 T N -1.522 113.079 114.554 0.078 0.000 2.802 499 T HA 0.068 4.420 4.350 0.003 0.000 0.305 499 T C 1.080 175.794 174.700 0.024 0.000 1.053 499 T CA -0.487 61.641 62.100 0.046 0.000 1.058 499 T CB 1.071 69.964 68.868 0.041 0.000 0.988 499 T HN 0.571 nan 8.240 nan 0.000 0.539 500 K N 0.433 120.841 120.400 0.013 0.000 2.034 500 K HA -0.208 4.114 4.320 0.003 0.000 0.214 500 K C 2.260 178.850 176.600 -0.017 0.000 1.051 500 K CA 1.986 58.271 56.287 -0.003 0.000 0.931 500 K CB -0.309 32.189 32.500 -0.004 0.000 0.715 500 K HN 0.571 nan 8.250 nan 0.000 0.446 501 K N 1.472 121.866 120.400 -0.010 0.000 2.097 501 K HA -0.158 4.164 4.320 0.003 0.000 0.206 501 K C 2.010 178.595 176.600 -0.024 0.000 1.049 501 K CA 1.513 57.789 56.287 -0.018 0.000 0.933 501 K CB -0.075 32.421 32.500 -0.007 0.000 0.717 501 K HN 0.192 nan 8.250 nan 0.000 0.442 502 Q N -0.343 119.452 119.800 -0.009 0.000 2.050 502 Q HA -0.092 4.250 4.340 0.003 0.000 0.202 502 Q C 2.204 178.147 176.000 -0.095 0.000 0.980 502 Q CA 1.473 57.262 55.803 -0.023 0.000 0.840 502 Q CB -0.099 28.657 28.738 0.029 0.000 0.898 502 Q HN 0.254 nan 8.270 nan 0.000 0.424 503 R N 0.484 120.931 120.500 -0.090 0.000 2.091 503 R HA -0.180 4.162 4.340 0.003 0.000 0.238 503 R C 2.249 178.472 176.300 -0.129 0.000 1.136 503 R CA 1.480 57.497 56.100 -0.138 0.000 0.959 503 R CB -0.170 30.088 30.300 -0.070 0.000 0.856 503 R HN 0.412 nan 8.270 nan 0.000 0.437 504 Q N -0.598 119.147 119.800 -0.091 0.000 2.079 504 Q HA -0.093 4.249 4.340 0.003 0.000 0.200 504 Q C 2.001 177.943 176.000 -0.096 0.000 0.974 504 Q CA 1.841 57.589 55.803 -0.092 0.000 0.840 504 Q CB 0.000 28.694 28.738 -0.075 0.000 0.898 504 Q HN 0.340 nan 8.270 nan 0.000 0.430 505 T N 1.729 116.231 114.554 -0.086 0.000 2.737 505 T HA -0.115 4.237 4.350 0.003 0.000 0.265 505 T C 1.862 176.528 174.700 -0.057 0.000 1.038 505 T CA 0.819 62.877 62.100 -0.070 0.000 1.144 505 T CB -0.294 68.549 68.868 -0.041 0.000 0.866 505 T HN 0.196 nan 8.240 nan 0.000 0.434 506 L N 0.970 122.125 121.223 -0.114 0.000 2.042 506 L HA -0.125 4.217 4.340 0.003 0.000 0.210 506 L C 2.748 179.584 176.870 -0.057 0.000 1.076 506 L CA 1.679 56.425 54.840 -0.156 0.000 0.749 506 L CB -0.244 41.576 42.059 -0.398 0.000 0.893 506 L HN 0.096 nan 8.230 nan 0.000 0.432 507 R N -0.081 120.380 120.500 -0.064 0.000 2.081 507 R HA -0.241 4.101 4.340 0.003 0.000 0.235 507 R C 2.460 178.759 176.300 -0.000 0.000 1.131 507 R CA 1.963 58.057 56.100 -0.010 0.000 0.960 507 R CB -0.241 29.937 30.300 -0.204 0.000 0.856 507 R HN 0.368 nan 8.270 nan 0.000 0.436 508 K N 0.207 120.592 120.400 -0.025 0.000 2.026 508 K HA -0.149 4.173 4.320 0.003 0.000 0.208 508 K C 2.110 178.772 176.600 0.102 0.000 1.048 508 K CA 1.874 58.164 56.287 0.006 0.000 0.929 508 K CB -0.050 32.417 32.500 -0.054 0.000 0.713 508 K HN 0.200 nan 8.250 nan 0.000 0.439 509 M N 0.256 119.934 119.600 0.130 0.000 2.132 509 M HA -0.149 4.333 4.480 0.003 0.000 0.263 509 M C 2.161 178.545 176.300 0.140 0.000 1.065 509 M CA 1.159 56.560 55.300 0.170 0.000 1.122 509 M CB -0.068 32.616 32.600 0.140 0.000 1.365 509 M HN 0.007 nan 8.290 nan 0.000 0.411 510 V N 0.828 120.846 119.914 0.174 0.000 2.270 510 V HA -0.258 3.864 4.120 0.003 0.000 0.245 510 V C 2.234 178.468 176.094 0.234 0.000 1.043 510 V CA 1.746 64.194 62.300 0.248 0.000 1.014 510 V CB -0.509 31.571 31.823 0.430 0.000 0.645 510 V HN 0.398 nan 8.190 nan 0.000 0.447 511 I N 0.200 120.900 120.570 0.217 0.000 2.118 511 I HA -0.305 3.866 4.170 0.003 0.000 0.241 511 I C 2.348 178.531 176.117 0.110 0.000 1.070 511 I CA 1.930 63.319 61.300 0.148 0.000 1.327 511 I CB -0.581 37.459 38.000 0.065 0.000 1.034 511 I HN 0.322 nan 8.210 nan 0.000 0.405 512 D N 0.429 120.892 120.400 0.105 0.000 2.116 512 D HA -0.224 4.418 4.640 0.003 0.000 0.193 512 D C 2.273 178.615 176.300 0.069 0.000 0.998 512 D CA 1.616 55.668 54.000 0.087 0.000 0.836 512 D CB -0.199 40.669 40.800 0.113 0.000 0.951 512 D HN 0.319 nan 8.370 nan 0.000 0.449 513 M N -0.343 119.305 119.600 0.080 0.000 2.156 513 M HA -0.106 4.376 4.480 0.003 0.000 0.264 513 M C 2.236 178.586 176.300 0.084 0.000 1.067 513 M CA 0.737 56.075 55.300 0.063 0.000 1.131 513 M CB 0.089 32.722 32.600 0.056 0.000 1.368 513 M HN -0.095 nan 8.290 nan 0.000 0.416 514 V N 0.659 120.644 119.914 0.118 0.000 2.379 514 V HA -0.220 3.901 4.120 0.003 0.000 0.245 514 V C 2.231 178.401 176.094 0.126 0.000 1.044 514 V CA 1.395 63.783 62.300 0.146 0.000 1.036 514 V CB -0.632 31.295 31.823 0.173 0.000 0.664 514 V HN 0.455 nan 8.190 nan 0.000 0.453 515 L N 0.458 121.734 121.223 0.088 0.000 2.131 515 L HA -0.155 4.187 4.340 0.003 0.000 0.210 515 L C 2.679 179.576 176.870 0.044 0.000 1.092 515 L CA 1.447 56.319 54.840 0.053 0.000 0.759 515 L CB -0.824 41.253 42.059 0.030 0.000 0.903 515 L HN 0.371 nan 8.230 nan 0.000 0.435 516 A N 0.070 122.913 122.820 0.037 0.000 2.131 516 A HA -0.192 4.130 4.320 0.003 0.000 0.220 516 A C 2.281 179.871 177.584 0.011 0.000 1.158 516 A CA 1.951 53.987 52.037 -0.002 0.000 0.665 516 A CB -0.833 18.161 19.000 -0.010 0.000 0.795 516 A HN 0.546 nan 8.150 nan 0.000 0.460 517 T N -2.388 112.231 114.554 0.108 0.000 3.148 517 T HA 0.021 4.372 4.350 0.003 0.000 0.253 517 T C 0.507 175.340 174.700 0.221 0.000 1.134 517 T CA 0.346 62.575 62.100 0.215 0.000 1.051 517 T CB -0.423 68.627 68.868 0.303 0.000 0.959 517 T HN 0.340 nan 8.240 nan 0.000 0.525 518 D N 1.453 121.931 120.400 0.130 0.000 2.412 518 D HA 0.008 4.650 4.640 0.003 0.000 0.257 518 D C 1.184 177.550 176.300 0.110 0.000 1.217 518 D CA -0.271 53.789 54.000 0.100 0.000 0.897 518 D CB 0.734 41.560 40.800 0.043 0.000 1.132 518 D HN -0.025 nan 8.370 nan 0.000 0.493 519 M N 2.772 122.452 119.600 0.134 0.000 2.213 519 M HA -0.164 4.317 4.480 0.003 0.000 0.263 519 M C 2.122 178.504 176.300 0.137 0.000 1.062 519 M CA 0.963 56.367 55.300 0.174 0.000 1.105 519 M CB -1.482 31.085 32.600 -0.056 0.000 1.385 519 M HN 0.555 nan 8.290 nan 0.000 0.417 520 S N -0.442 115.280 115.700 0.037 0.000 2.507 520 S HA -0.073 4.399 4.470 0.003 0.000 0.235 520 S C 1.481 176.136 174.600 0.091 0.000 0.988 520 S CA 0.686 58.910 58.200 0.040 0.000 0.944 520 S CB -0.174 63.023 63.200 -0.005 0.000 0.762 520 S HN 0.299 nan 8.310 nan 0.000 0.526 521 K N 0.610 121.056 120.400 0.077 0.000 2.404 521 K HA 0.174 4.496 4.320 0.003 0.000 0.194 521 K C 1.270 177.886 176.600 0.026 0.000 1.023 521 K CA 0.386 56.692 56.287 0.031 0.000 1.094 521 K CB -0.603 31.881 32.500 -0.027 0.000 0.841 521 K HN 0.695 nan 8.250 nan 0.000 0.523 522 H N 1.758 120.876 119.070 0.080 0.000 2.265 522 H HA -0.114 4.444 4.556 0.003 0.000 0.293 522 H C 1.807 177.212 175.328 0.128 0.000 1.089 522 H CA 2.305 58.439 56.048 0.143 0.000 1.244 522 H CB 0.207 30.239 29.762 0.451 0.000 1.355 522 H HN -0.084 nan 8.280 nan 0.000 0.485 523 M N 0.335 120.066 119.600 0.217 0.000 2.159 523 M HA -0.135 4.347 4.480 0.003 0.000 0.263 523 M C 2.508 178.794 176.300 -0.024 0.000 1.063 523 M CA 1.741 57.157 55.300 0.192 0.000 1.110 523 M CB -1.113 31.715 32.600 0.380 0.000 1.374 523 M HN 0.494 nan 8.290 nan 0.000 0.411 524 S N 0.327 115.999 115.700 -0.047 0.000 2.428 524 S HA 0.008 4.479 4.470 0.003 0.000 0.230 524 S C 2.066 176.563 174.600 -0.171 0.000 1.014 524 S CA 0.684 58.803 58.200 -0.134 0.000 0.957 524 S CB -0.797 62.358 63.200 -0.075 0.000 0.784 524 S HN 0.438 nan 8.310 nan 0.000 0.499 525 L N 0.264 121.381 121.223 -0.177 0.000 2.083 525 L HA -0.040 4.302 4.340 0.003 0.000 0.209 525 L C 2.542 179.306 176.870 -0.178 0.000 1.083 525 L CA 0.820 55.551 54.840 -0.181 0.000 0.752 525 L CB -0.563 41.355 42.059 -0.234 0.000 0.899 525 L HN 0.294 nan 8.230 nan 0.000 0.433 526 L N 0.111 121.196 121.223 -0.230 0.000 2.056 526 L HA -0.073 4.269 4.340 0.003 0.000 0.207 526 L C 2.658 179.420 176.870 -0.179 0.000 1.078 526 L CA 1.911 56.649 54.840 -0.170 0.000 0.749 526 L CB -0.871 41.103 42.059 -0.142 0.000 0.901 526 L HN 0.136 nan 8.230 nan 0.000 0.433 527 A N -0.769 121.842 122.820 -0.349 0.000 1.883 527 A HA -0.253 4.069 4.320 0.003 0.000 0.217 527 A C 2.004 179.423 177.584 -0.275 0.000 1.186 527 A CA 2.042 53.764 52.037 -0.525 0.000 0.624 527 A CB -0.890 17.602 19.000 -0.846 0.000 0.822 527 A HN 0.478 nan 8.150 nan 0.000 0.444 528 D N -0.759 119.517 120.400 -0.206 0.000 2.117 528 D HA -0.119 4.523 4.640 0.003 0.000 0.197 528 D C 1.759 178.002 176.300 -0.095 0.000 0.987 528 D CA 1.071 54.993 54.000 -0.130 0.000 0.829 528 D CB -0.251 40.486 40.800 -0.105 0.000 0.961 528 D HN 0.293 nan 8.370 nan 0.000 0.460 529 L N 0.783 121.955 121.223 -0.085 0.000 2.131 529 L HA -0.095 4.247 4.340 0.003 0.000 0.210 529 L C 1.721 178.559 176.870 -0.054 0.000 1.092 529 L CA 1.748 56.558 54.840 -0.050 0.000 0.759 529 L CB -0.232 41.816 42.059 -0.018 0.000 0.903 529 L HN -0.105 nan 8.230 nan 0.000 0.435 530 K N -1.333 119.031 120.400 -0.060 0.000 2.103 530 K HA -0.074 4.248 4.320 0.003 0.000 0.204 530 K C 1.870 178.445 176.600 -0.042 0.000 1.052 530 K CA 1.589 57.853 56.287 -0.037 0.000 0.945 530 K CB -0.115 32.379 32.500 -0.009 0.000 0.722 530 K HN 0.566 nan 8.250 nan 0.000 0.443 531 T N -0.908 113.610 114.554 -0.060 0.000 3.023 531 T HA -0.085 4.267 4.350 0.003 0.000 0.266 531 T C 1.792 176.462 174.700 -0.050 0.000 1.093 531 T CA 0.619 62.689 62.100 -0.051 0.000 1.129 531 T CB -0.023 68.809 68.868 -0.060 0.000 0.899 531 T HN 0.027 nan 8.240 nan 0.000 0.491 532 M N 1.272 120.838 119.600 -0.057 0.000 2.099 532 M HA 0.057 4.539 4.480 0.003 0.000 0.262 532 M C 2.157 178.418 176.300 -0.065 0.000 1.067 532 M CA 1.264 56.528 55.300 -0.059 0.000 1.124 532 M CB -0.465 32.098 32.600 -0.062 0.000 1.353 532 M HN 0.118 nan 8.290 nan 0.000 0.410 533 V N 0.652 120.525 119.914 -0.068 0.000 2.287 533 V HA -0.265 3.857 4.120 0.003 0.000 0.248 533 V C 2.350 178.410 176.094 -0.057 0.000 1.053 533 V CA 1.953 64.209 62.300 -0.074 0.000 1.027 533 V CB -0.880 30.902 31.823 -0.068 0.000 0.646 533 V HN 0.478 nan 8.190 nan 0.000 0.447 534 E N 0.320 120.495 120.200 -0.042 0.000 2.204 534 E HA -0.117 4.234 4.350 0.003 0.000 0.194 534 E C 1.995 178.574 176.600 -0.034 0.000 0.989 534 E CA 1.575 57.955 56.400 -0.032 0.000 0.824 534 E CB -0.303 29.385 29.700 -0.020 0.000 0.756 534 E HN 0.779 nan 8.360 nan 0.000 0.477 535 T N -0.815 113.716 114.554 -0.039 0.000 3.243 535 T HA 0.186 4.538 4.350 0.003 0.000 0.264 535 T C 0.352 175.025 174.700 -0.045 0.000 1.000 535 T CA -0.692 61.386 62.100 -0.037 0.000 0.901 535 T CB -0.296 68.552 68.868 -0.033 0.000 1.083 535 T HN 0.005 nan 8.240 nan 0.000 0.559 536 K N 0.700 121.067 120.400 -0.054 0.000 2.202 536 K HA 0.580 4.902 4.320 0.003 0.000 0.264 536 K C -0.572 175.992 176.600 -0.061 0.000 1.010 536 K CA -0.740 55.507 56.287 -0.066 0.000 0.940 536 K CB 0.719 33.168 32.500 -0.085 0.000 0.983 536 K HN -0.069 nan 8.250 nan 0.000 0.475 537 K N 1.330 121.691 120.400 -0.065 0.000 2.318 537 K HA 0.463 4.785 4.320 0.003 0.000 0.249 537 K C -1.632 174.926 176.600 -0.071 0.000 0.942 537 K CA -0.821 55.430 56.287 -0.060 0.000 0.808 537 K CB 2.291 34.760 32.500 -0.052 0.000 1.189 537 K HN 0.486 nan 8.250 nan 0.000 0.428 538 V N 1.980 121.855 119.914 -0.064 0.000 2.531 538 V HA 0.366 4.488 4.120 0.003 0.000 0.301 538 V C 0.228 176.287 176.094 -0.058 0.000 1.034 538 V CA -1.065 61.193 62.300 -0.069 0.000 0.865 538 V CB 1.461 33.243 31.823 -0.067 0.000 0.995 538 V HN 1.016 nan 8.190 nan 0.000 0.424 539 T N 1.129 115.646 114.554 -0.061 0.000 2.640 539 T HA 0.133 4.485 4.350 0.003 0.000 0.316 539 T C 0.488 175.158 174.700 -0.049 0.000 1.036 539 T CA 0.039 62.108 62.100 -0.052 0.000 1.009 539 T CB 1.009 69.845 68.868 -0.054 0.000 1.017 539 T HN 0.737 nan 8.240 nan 0.000 0.530 540 S N 0.398 116.074 115.700 -0.041 0.000 2.543 540 S HA 0.451 4.923 4.470 0.003 0.000 0.299 540 S C 0.253 174.830 174.600 -0.038 0.000 1.125 540 S CA -0.563 57.614 58.200 -0.038 0.000 1.098 540 S CB -0.542 62.639 63.200 -0.032 0.000 1.063 540 S HN 0.780 nan 8.310 nan 0.000 0.493 541 S N 3.024 118.698 115.700 -0.043 0.000 3.101 541 S HA 0.414 4.886 4.470 0.003 0.000 0.252 541 S C 0.747 175.321 174.600 -0.044 0.000 0.920 541 S CA 0.344 58.521 58.200 -0.039 0.000 1.158 541 S CB -0.438 62.740 63.200 -0.037 0.000 1.125 541 S HN 1.449 nan 8.310 nan 0.000 0.608 542 G N 0.839 109.609 108.800 -0.050 0.000 2.143 542 G HA2 -0.210 3.752 3.960 0.003 0.000 0.248 542 G HA3 -0.210 3.752 3.960 0.003 0.000 0.248 542 G C -0.097 174.759 174.900 -0.073 0.000 0.991 542 G CA 0.279 45.343 45.100 -0.059 0.000 0.689 542 G HN 0.739 nan 8.290 nan 0.000 0.522 543 V N 1.533 121.401 119.914 -0.077 0.000 2.435 543 V HA 0.543 4.665 4.120 0.003 0.000 0.290 543 V C 1.135 177.163 176.094 -0.109 0.000 1.030 543 V CA -0.925 61.318 62.300 -0.096 0.000 0.881 543 V CB 1.731 33.499 31.823 -0.091 0.000 0.983 543 V HN 0.333 nan 8.190 nan 0.000 0.445 544 L N 4.371 125.513 121.223 -0.135 0.000 2.485 544 L HA 0.171 4.513 4.340 0.003 0.000 0.275 544 L C -0.201 176.588 176.870 -0.136 0.000 1.207 544 L CA -0.177 54.580 54.840 -0.139 0.000 0.855 544 L CB 0.395 42.354 42.059 -0.166 0.000 1.114 544 L HN 0.422 nan 8.230 nan 0.000 0.485 545 L N 4.872 126.030 121.223 -0.109 0.000 2.255 545 L HA 0.400 4.742 4.340 0.003 0.000 0.289 545 L C -0.576 176.240 176.870 -0.089 0.000 1.046 545 L CA 0.286 55.070 54.840 -0.093 0.000 0.816 545 L CB 0.639 42.657 42.059 -0.068 0.000 1.197 545 L HN 0.362 nan 8.230 nan 0.000 0.427 546 L N 5.272 126.437 121.223 -0.095 0.000 2.454 546 L HA 0.385 4.727 4.340 0.003 0.000 0.258 546 L C 0.054 176.900 176.870 -0.040 0.000 1.025 546 L CA -0.454 54.343 54.840 -0.073 0.000 0.901 546 L CB 1.170 43.168 42.059 -0.101 0.000 1.210 546 L HN 0.519 nan 8.230 nan 0.000 0.457 547 D N 0.670 121.058 120.400 -0.021 0.000 2.165 547 D HA -0.052 4.590 4.640 0.003 0.000 0.213 547 D C 0.694 177.012 176.300 0.030 0.000 0.983 547 D CA 0.798 54.798 54.000 0.000 0.000 0.881 547 D CB -0.041 40.758 40.800 -0.001 0.000 1.028 547 D HN 0.535 nan 8.370 nan 0.000 0.457 548 N N 0.410 119.130 118.700 0.034 0.000 2.399 548 N HA -0.112 4.630 4.740 0.003 0.000 0.250 548 N C 0.806 176.377 175.510 0.102 0.000 1.272 548 N CA -0.376 52.716 53.050 0.071 0.000 0.928 548 N CB 1.107 39.628 38.487 0.057 0.000 1.158 548 N HN 0.068 nan 8.380 nan 0.000 0.463 549 Y N 1.478 121.794 120.300 0.026 0.000 2.207 549 Y HA -0.213 4.339 4.550 0.003 0.000 0.287 549 Y C 2.232 178.155 175.900 0.039 0.000 1.156 549 Y CA 2.144 60.267 58.100 0.037 0.000 1.182 549 Y CB -0.507 37.969 38.460 0.026 0.000 0.979 549 Y HN 0.619 nan 8.280 nan 0.000 0.521 550 T N 0.164 114.725 114.554 0.012 0.000 2.746 550 T HA -0.181 4.171 4.350 0.003 0.000 0.267 550 T C 1.347 175.982 174.700 -0.109 0.000 1.039 550 T CA 1.712 63.775 62.100 -0.060 0.000 1.142 550 T CB -0.309 68.573 68.868 0.023 0.000 0.866 550 T HN 0.396 nan 8.240 nan 0.000 0.444 551 D N 0.603 120.965 120.400 -0.063 0.000 2.183 551 D HA 0.025 4.667 4.640 0.003 0.000 0.203 551 D C 2.387 178.665 176.300 -0.038 0.000 0.969 551 D CA 0.653 54.625 54.000 -0.047 0.000 0.842 551 D CB -0.143 40.638 40.800 -0.032 0.000 0.957 551 D HN 0.339 nan 8.370 nan 0.000 0.484 552 R N 0.121 120.590 120.500 -0.051 0.000 2.073 552 R HA -0.070 4.272 4.340 0.003 0.000 0.234 552 R C 2.184 178.456 176.300 -0.048 0.000 1.134 552 R CA 0.678 56.801 56.100 0.038 0.000 0.952 552 R CB -0.281 30.052 30.300 0.054 0.000 0.850 552 R HN 0.105 nan 8.270 nan 0.000 0.433 553 I N 1.206 121.584 120.570 -0.319 0.000 2.546 553 I HA -0.186 3.986 4.170 0.003 0.000 0.255 553 I C 2.336 178.365 176.117 -0.148 0.000 1.163 553 I CA 1.295 62.395 61.300 -0.332 0.000 1.457 553 I CB -0.236 37.384 38.000 -0.634 0.000 1.092 553 I HN 0.149 nan 8.210 nan 0.000 0.434 554 Q N -0.466 119.267 119.800 -0.111 0.000 2.167 554 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 554 Q C 2.095 178.107 176.000 0.019 0.000 0.970 554 Q CA 1.778 57.554 55.803 -0.046 0.000 0.855 554 Q CB 0.120 28.830 28.738 -0.046 0.000 0.911 554 Q HN 0.411 nan 8.270 nan 0.000 0.438 555 V N 0.592 120.546 119.914 0.067 0.000 2.346 555 V HA -0.229 3.893 4.120 0.003 0.000 0.244 555 V C 2.270 178.471 176.094 0.178 0.000 1.037 555 V CA 1.254 63.661 62.300 0.178 0.000 1.029 555 V CB -0.451 31.517 31.823 0.242 0.000 0.663 555 V HN 0.397 nan 8.190 nan 0.000 0.454 556 L N 0.528 121.789 121.223 0.064 0.000 2.081 556 L HA -0.237 4.105 4.340 0.003 0.000 0.212 556 L C 2.813 179.665 176.870 -0.031 0.000 1.080 556 L CA 2.302 57.103 54.840 -0.065 0.000 0.754 556 L CB -0.545 41.395 42.059 -0.199 0.000 0.893 556 L HN 0.479 nan 8.230 nan 0.000 0.433 557 R N -0.861 119.630 120.500 -0.015 0.000 2.153 557 R HA -0.042 4.300 4.340 0.003 0.000 0.218 557 R C 1.788 178.097 176.300 0.015 0.000 1.072 557 R CA 1.048 57.144 56.100 -0.007 0.000 0.990 557 R CB -0.511 29.779 30.300 -0.017 0.000 0.889 557 R HN 0.330 nan 8.270 nan 0.000 0.452 558 N N 0.751 119.475 118.700 0.040 0.000 2.331 558 N HA -0.122 4.620 4.740 0.003 0.000 0.180 558 N C 1.679 177.121 175.510 -0.113 0.000 1.019 558 N CA 1.341 54.420 53.050 0.049 0.000 0.881 558 N CB -0.027 38.543 38.487 0.139 0.000 0.972 558 N HN 0.341 nan 8.380 nan 0.000 0.435 559 M N 0.717 120.250 119.600 -0.111 0.000 2.099 559 M HA -0.105 4.377 4.480 0.003 0.000 0.262 559 M C 1.820 177.956 176.300 -0.274 0.000 1.067 559 M CA 1.282 56.366 55.300 -0.359 0.000 1.124 559 M CB 0.117 32.664 32.600 -0.089 0.000 1.353 559 M HN -0.143 nan 8.290 nan 0.000 0.410 560 V N -0.324 119.513 119.914 -0.129 0.000 2.453 560 V HA -0.261 3.861 4.120 0.003 0.000 0.247 560 V C 2.311 178.354 176.094 -0.085 0.000 1.048 560 V CA 2.137 64.370 62.300 -0.111 0.000 1.049 560 V CB -1.215 30.563 31.823 -0.076 0.000 0.672 560 V HN 0.578 nan 8.190 nan 0.000 0.457 561 H N -0.082 118.910 119.070 -0.130 0.000 2.319 561 H HA -0.218 4.340 4.556 0.003 0.000 0.299 561 H C 2.253 177.510 175.328 -0.117 0.000 1.092 561 H CA 2.357 58.361 56.048 -0.073 0.000 1.302 561 H CB -0.665 29.069 29.762 -0.047 0.000 1.373 561 H HN 0.412 nan 8.280 nan 0.000 0.497 562 C N 0.325 119.382 119.300 -0.404 0.000 2.440 562 C HA 0.038 4.500 4.460 0.003 0.000 0.278 562 C C 3.101 177.979 174.990 -0.187 0.000 1.295 562 C CA 0.857 59.502 59.018 -0.622 0.000 1.738 562 C CB -1.359 25.621 27.740 -1.268 0.000 1.987 562 C HN 0.779 nan 8.230 nan 0.000 0.492 563 A N 0.384 123.121 122.820 -0.138 0.000 1.902 563 A HA -0.230 4.092 4.320 0.003 0.000 0.217 563 A C 1.893 179.450 177.584 -0.046 0.000 1.181 563 A CA 2.226 54.256 52.037 -0.012 0.000 0.623 563 A CB -0.726 18.226 19.000 -0.080 0.000 0.818 563 A HN 0.518 nan 8.150 nan 0.000 0.443 564 D N -0.304 120.048 120.400 -0.081 0.000 2.182 564 D HA -0.081 4.561 4.640 0.003 0.000 0.201 564 D C 1.083 177.473 176.300 0.151 0.000 0.986 564 D CA 0.900 54.926 54.000 0.044 0.000 0.847 564 D CB -0.118 40.745 40.800 0.104 0.000 0.942 564 D HN 0.405 nan 8.370 nan 0.000 0.467 565 L N 0.290 121.560 121.223 0.078 0.000 3.034 565 L HA 0.183 4.525 4.340 0.003 0.000 0.245 565 L C 1.380 178.412 176.870 0.269 0.000 1.295 565 L CA -0.050 54.891 54.840 0.169 0.000 1.068 565 L CB 0.235 42.322 42.059 0.047 0.000 1.426 565 L HN -0.014 nan 8.230 nan 0.000 0.531 566 S N -2.672 113.155 115.700 0.211 0.000 2.535 566 S HA -0.004 4.468 4.470 0.003 0.000 0.214 566 S C 1.458 176.045 174.600 -0.020 0.000 0.980 566 S CA -0.190 58.139 58.200 0.215 0.000 0.907 566 S CB -0.032 63.311 63.200 0.238 0.000 0.790 566 S HN 0.396 nan 8.310 nan 0.000 0.510 567 N N 3.489 122.162 118.700 -0.044 0.000 2.060 567 N HA -0.059 4.683 4.740 0.003 0.000 0.195 567 N C -1.207 174.195 175.510 -0.179 0.000 1.028 567 N CA 1.742 54.776 53.050 -0.027 0.000 0.861 567 N CB -1.740 36.821 38.487 0.123 0.000 1.029 567 N HN 0.435 nan 8.380 nan 0.000 0.428 568 P HA 0.035 nan 4.420 nan 0.000 0.236 568 P C 1.017 177.968 177.300 -0.581 0.000 1.177 568 P CA 1.057 63.439 63.100 -1.197 0.000 0.773 568 P CB -0.095 31.122 31.700 -0.806 0.000 0.878 569 T N -4.876 109.482 114.554 -0.327 0.000 3.081 569 T HA 0.130 4.482 4.350 0.003 0.000 0.250 569 T C 0.916 175.641 174.700 0.043 0.000 1.100 569 T CA 0.082 62.053 62.100 -0.215 0.000 1.038 569 T CB -0.262 68.350 68.868 -0.428 0.000 0.962 569 T HN -0.148 nan 8.240 nan 0.000 0.516 570 K N 2.662 123.064 120.400 0.004 0.000 2.098 570 K HA 0.414 4.736 4.320 0.003 0.000 0.244 570 K C 0.736 177.394 176.600 0.098 0.000 1.014 570 K CA -0.263 56.053 56.287 0.048 0.000 0.917 570 K CB 1.162 33.673 32.500 0.018 0.000 1.072 570 K HN 0.417 nan 8.250 nan 0.000 0.477 571 S N 0.343 116.100 115.700 0.096 0.000 2.566 571 S HA -0.063 4.409 4.470 0.003 0.000 0.280 571 S C 1.323 175.970 174.600 0.080 0.000 1.343 571 S CA -0.376 57.868 58.200 0.073 0.000 1.036 571 S CB 0.319 63.547 63.200 0.048 0.000 0.866 571 S HN 0.501 nan 8.310 nan 0.000 0.526 572 L N 2.256 123.480 121.223 0.002 0.000 2.046 572 L HA 0.002 4.343 4.340 0.003 0.000 0.208 572 L C 2.644 179.431 176.870 -0.138 0.000 1.077 572 L CA 2.515 57.306 54.840 -0.081 0.000 0.747 572 L CB -1.334 40.535 42.059 -0.316 0.000 0.896 572 L HN 1.048 nan 8.230 nan 0.000 0.432 573 E N -0.629 119.486 120.200 -0.143 0.000 2.097 573 E HA -0.260 4.092 4.350 0.003 0.000 0.196 573 E C 2.144 178.660 176.600 -0.139 0.000 1.000 573 E CA 1.977 58.277 56.400 -0.165 0.000 0.804 573 E CB -0.284 29.335 29.700 -0.135 0.000 0.740 573 E HN 0.587 nan 8.360 nan 0.000 0.454 574 L N -0.333 120.885 121.223 -0.008 0.000 2.044 574 L HA -0.134 4.208 4.340 0.003 0.000 0.205 574 L C 2.639 179.622 176.870 0.189 0.000 1.075 574 L CA 1.183 56.073 54.840 0.084 0.000 0.747 574 L CB -0.667 41.542 42.059 0.250 0.000 0.903 574 L HN 0.295 nan 8.230 nan 0.000 0.435 575 Y N 1.134 121.537 120.300 0.171 0.000 2.242 575 Y HA -0.141 4.411 4.550 0.003 0.000 0.291 575 Y C 2.727 178.770 175.900 0.238 0.000 1.137 575 Y CA 1.105 59.392 58.100 0.312 0.000 1.181 575 Y CB -0.335 38.272 38.460 0.246 0.000 0.989 575 Y HN -0.008 nan 8.280 nan 0.000 0.527 576 R N 0.269 120.744 120.500 -0.042 0.000 2.091 576 R HA -0.207 4.135 4.340 0.003 0.000 0.238 576 R C 2.176 178.404 176.300 -0.120 0.000 1.136 576 R CA 1.992 58.003 56.100 -0.148 0.000 0.959 576 R CB -0.484 29.673 30.300 -0.238 0.000 0.856 576 R HN 0.566 nan 8.270 nan 0.000 0.437 577 Q N -1.067 118.598 119.800 -0.225 0.000 2.124 577 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 577 Q C 1.972 177.871 176.000 -0.167 0.000 0.977 577 Q CA 1.558 57.130 55.803 -0.384 0.000 0.850 577 Q CB -0.134 28.047 28.738 -0.928 0.000 0.901 577 Q HN 0.469 nan 8.270 nan 0.000 0.429 578 W N 0.171 121.559 121.300 0.148 0.000 2.409 578 W HA -0.114 4.547 4.660 0.002 0.000 0.299 578 W C 2.437 179.031 176.519 0.125 0.000 1.203 578 W CA 0.868 58.364 57.345 0.252 0.000 1.298 578 W CB -0.212 29.471 29.460 0.372 0.000 1.127 578 W HN 0.048 nan 8.180 nan 0.000 0.528 579 T N 0.213 114.918 114.554 0.252 0.000 2.720 579 T HA -0.205 4.147 4.350 0.003 0.000 0.268 579 T C 1.008 175.661 174.700 -0.078 0.000 1.037 579 T CA 1.852 63.955 62.100 0.005 0.000 1.144 579 T CB -0.481 68.322 68.868 -0.108 0.000 0.864 579 T HN 0.025 nan 8.240 nan 0.000 0.444 580 D N 0.582 120.960 120.400 -0.038 0.000 2.178 580 D HA 0.000 4.642 4.640 0.003 0.000 0.202 580 D C 2.373 178.622 176.300 -0.083 0.000 0.974 580 D CA 0.793 54.752 54.000 -0.069 0.000 0.841 580 D CB -0.165 40.598 40.800 -0.061 0.000 0.953 580 D HN 0.314 nan 8.370 nan 0.000 0.478 581 R N -0.124 120.370 120.500 -0.010 0.000 2.062 581 R HA -0.009 4.332 4.340 0.003 0.000 0.229 581 R C 2.268 178.523 176.300 -0.075 0.000 1.128 581 R CA 0.482 56.603 56.100 0.035 0.000 0.960 581 R CB -0.290 30.135 30.300 0.209 0.000 0.855 581 R HN 0.105 nan 8.270 nan 0.000 0.432 582 I N 0.529 120.981 120.570 -0.197 0.000 2.315 582 I HA -0.244 3.928 4.170 0.003 0.000 0.248 582 I C 1.821 177.376 176.117 -0.935 0.000 1.117 582 I CA 1.420 62.300 61.300 -0.701 0.000 1.404 582 I CB 0.050 37.403 38.000 -1.079 0.000 1.071 582 I HN 0.127 nan 8.210 nan 0.000 0.419 583 M N -0.395 118.766 119.600 -0.731 0.000 2.117 583 M HA -0.166 4.316 4.480 0.003 0.000 0.262 583 M C 2.188 177.979 176.300 -0.848 0.000 1.065 583 M CA 1.430 56.199 55.300 -0.886 0.000 1.114 583 M CB -1.500 30.702 32.600 -0.663 0.000 1.361 583 M HN 0.241 nan 8.290 nan 0.000 0.408 584 E N 0.390 120.357 120.200 -0.388 0.000 2.097 584 E HA -0.237 4.115 4.350 0.003 0.000 0.196 584 E C 1.940 178.488 176.600 -0.086 0.000 1.000 584 E CA 1.373 57.698 56.400 -0.125 0.000 0.804 584 E CB -0.109 29.575 29.700 -0.028 0.000 0.740 584 E HN 0.605 nan 8.360 nan 0.000 0.454 585 E N -0.553 119.562 120.200 -0.142 0.000 2.072 585 E HA -0.107 4.245 4.350 0.003 0.000 0.190 585 E C 2.126 178.795 176.600 0.114 0.000 0.982 585 E CA 0.510 56.904 56.400 -0.011 0.000 0.803 585 E CB -0.146 29.554 29.700 -0.001 0.000 0.755 585 E HN 0.269 nan 8.360 nan 0.000 0.453 586 F N -0.312 119.520 119.950 -0.196 0.000 2.126 586 F HA -0.224 4.305 4.527 0.003 0.000 0.299 586 F C 2.068 177.847 175.800 -0.035 0.000 1.096 586 F CA 0.122 58.019 58.000 -0.172 0.000 1.255 586 F CB -0.184 38.627 39.000 -0.316 0.000 0.997 586 F HN 0.117 nan 8.300 nan 0.000 0.479 587 F N 0.853 120.875 119.950 0.121 0.000 2.171 587 F HA -0.196 4.333 4.527 0.003 0.000 0.300 587 F C 2.445 178.243 175.800 -0.004 0.000 1.090 587 F CA 0.938 58.952 58.000 0.024 0.000 1.293 587 F CB -1.399 37.591 39.000 -0.017 0.000 1.013 587 F HN 0.048 nan 8.300 nan 0.000 0.486 588 Q N -0.317 119.594 119.800 0.186 0.000 2.079 588 Q HA -0.245 4.097 4.340 0.003 0.000 0.200 588 Q C 2.273 178.284 176.000 0.020 0.000 0.974 588 Q CA 1.531 57.385 55.803 0.085 0.000 0.840 588 Q CB -0.381 28.393 28.738 0.061 0.000 0.898 588 Q HN 0.508 nan 8.270 nan 0.000 0.430 589 Q N 0.153 119.949 119.800 -0.006 0.000 2.096 589 Q HA -0.172 4.170 4.340 0.003 0.000 0.204 589 Q C 2.027 177.987 176.000 -0.067 0.000 0.982 589 Q CA 1.632 57.344 55.803 -0.152 0.000 0.850 589 Q CB -0.342 28.297 28.738 -0.165 0.000 0.901 589 Q HN 0.437 nan 8.270 nan 0.000 0.422 590 G N 0.503 109.328 108.800 0.042 0.000 2.442 590 G HA2 -0.280 3.682 3.960 0.003 0.000 0.219 590 G HA3 -0.280 3.682 3.960 0.003 0.000 0.219 590 G C 0.913 175.844 174.900 0.052 0.000 1.141 590 G CA 1.140 46.281 45.100 0.068 0.000 0.763 590 G HN 0.401 nan 8.290 nan 0.000 0.554 591 D N 0.375 120.798 120.400 0.038 0.000 2.149 591 D HA 0.001 4.643 4.640 0.003 0.000 0.201 591 D C 2.499 178.830 176.300 0.052 0.000 0.972 591 D CA 0.644 54.663 54.000 0.031 0.000 0.835 591 D CB -0.120 40.692 40.800 0.020 0.000 0.966 591 D HN 0.276 nan 8.370 nan 0.000 0.476 592 K N 0.660 121.087 120.400 0.044 0.000 2.057 592 K HA -0.130 4.192 4.320 0.003 0.000 0.207 592 K C 2.018 178.743 176.600 0.209 0.000 1.049 592 K CA 0.922 57.266 56.287 0.095 0.000 0.931 592 K CB -0.042 32.456 32.500 -0.003 0.000 0.714 592 K HN 0.228 nan 8.250 nan 0.000 0.440 593 E N 0.323 120.659 120.200 0.226 0.000 2.077 593 E HA -0.164 4.188 4.350 0.003 0.000 0.193 593 E C 2.176 178.855 176.600 0.132 0.000 0.989 593 E CA 0.869 57.416 56.400 0.245 0.000 0.800 593 E CB 0.040 29.870 29.700 0.216 0.000 0.746 593 E HN 0.169 nan 8.360 nan 0.000 0.452 594 R N 0.844 121.401 120.500 0.094 0.000 2.092 594 R HA -0.124 4.218 4.340 0.003 0.000 0.231 594 R C 1.893 178.230 176.300 0.062 0.000 1.119 594 R CA 1.135 57.274 56.100 0.065 0.000 0.970 594 R CB 0.029 30.359 30.300 0.049 0.000 0.864 594 R HN 0.182 nan 8.270 nan 0.000 0.440 595 E N -0.412 119.830 120.200 0.070 0.000 2.267 595 E HA -0.191 4.161 4.350 0.003 0.000 0.197 595 E C 1.681 178.318 176.600 0.061 0.000 0.998 595 E CA 1.008 57.445 56.400 0.062 0.000 0.830 595 E CB 0.083 29.825 29.700 0.068 0.000 0.751 595 E HN 0.165 nan 8.360 nan 0.000 0.491 596 R N -1.061 119.483 120.500 0.074 0.000 2.334 596 R HA 0.092 4.434 4.340 0.003 0.000 0.216 596 R C 0.849 177.169 176.300 0.034 0.000 0.905 596 R CA 0.496 56.629 56.100 0.054 0.000 1.064 596 R CB 0.790 31.128 30.300 0.063 0.000 1.046 596 R HN 0.205 nan 8.270 nan 0.000 0.508 597 G N 1.402 110.225 108.800 0.038 0.000 2.179 597 G HA2 -0.315 3.647 3.960 0.003 0.000 0.257 597 G HA3 -0.315 3.647 3.960 0.003 0.000 0.257 597 G C 0.082 174.996 174.900 0.024 0.000 1.010 597 G CA 0.428 45.544 45.100 0.028 0.000 0.736 597 G HN 0.178 nan 8.290 nan 0.000 0.513 598 M N 0.269 119.890 119.600 0.035 0.000 2.368 598 M HA 0.462 4.944 4.480 0.003 0.000 0.311 598 M C 0.836 177.160 176.300 0.039 0.000 1.168 598 M CA -0.633 54.684 55.300 0.029 0.000 1.044 598 M CB 0.657 33.276 32.600 0.032 0.000 1.506 598 M HN 0.402 nan 8.290 nan 0.000 0.475 599 E N 1.500 121.719 120.200 0.031 0.000 2.354 599 E HA 0.282 4.634 4.350 0.003 0.000 0.269 599 E C -1.055 175.574 176.600 0.049 0.000 1.036 599 E CA -0.538 55.883 56.400 0.035 0.000 0.876 599 E CB 0.729 30.444 29.700 0.025 0.000 1.009 599 E HN 0.462 nan 8.360 nan 0.000 0.416 600 I N 3.085 123.684 120.570 0.050 0.000 2.452 600 I HA 0.022 4.193 4.170 0.003 0.000 0.287 600 I C 0.303 176.451 176.117 0.052 0.000 1.079 600 I CA -0.363 60.972 61.300 0.058 0.000 1.387 600 I CB 0.569 38.599 38.000 0.051 0.000 1.404 600 I HN 0.552 nan 8.210 nan 0.000 0.522 601 S N 8.226 123.958 115.700 0.054 0.000 2.569 601 S HA 0.134 4.605 4.470 0.003 0.000 0.274 601 S C -2.131 172.489 174.600 0.034 0.000 1.353 601 S CA -0.669 57.551 58.200 0.034 0.000 1.023 601 S CB -0.193 63.018 63.200 0.018 0.000 0.876 601 S HN 0.483 nan 8.310 nan 0.000 0.540 602 P HA 0.144 nan 4.420 nan 0.000 0.268 602 P C 0.345 177.667 177.300 0.037 0.000 1.205 602 P CA 0.069 63.216 63.100 0.077 0.000 0.771 602 P CB 0.203 31.984 31.700 0.135 0.000 0.858 603 M N -0.786 118.825 119.600 0.018 0.000 2.931 603 M HA -0.194 4.288 4.480 0.003 0.000 0.190 603 M C 0.325 176.703 176.300 0.130 0.000 0.626 603 M CA 0.791 56.088 55.300 -0.005 0.000 0.722 603 M CB -3.107 29.321 32.600 -0.287 0.000 2.597 603 M HN 0.383 nan 8.290 nan 0.000 0.299 604 C N -0.311 119.068 119.300 0.131 0.000 3.038 604 C HA 0.226 4.688 4.460 0.003 0.000 0.279 604 C C 1.048 176.207 174.990 0.283 0.000 1.276 604 C CA -0.477 58.680 59.018 0.233 0.000 1.697 604 C CB -0.036 27.754 27.740 0.083 0.000 2.032 604 C HN 0.466 nan 8.230 nan 0.000 0.636 605 D N 1.937 122.444 120.400 0.177 0.000 2.365 605 D HA 0.074 4.716 4.640 0.003 0.000 0.237 605 D C 1.281 177.450 176.300 -0.217 0.000 1.190 605 D CA 0.066 54.068 54.000 0.002 0.000 0.867 605 D CB 0.779 41.588 40.800 0.016 0.000 1.050 605 D HN 0.511 nan 8.370 nan 0.000 0.491 606 K N 3.311 123.300 120.400 -0.684 0.000 2.209 606 K HA -0.169 4.153 4.320 0.003 0.000 0.204 606 K C 0.817 177.000 176.600 -0.696 0.000 1.048 606 K CA 1.056 56.519 56.287 -1.373 0.000 0.940 606 K CB -0.084 31.589 32.500 -1.379 0.000 0.729 606 K HN 0.400 nan 8.250 nan 0.000 0.451 607 H N 0.970 119.881 119.070 -0.265 0.000 2.551 607 H HA 0.034 4.591 4.556 0.002 0.000 0.266 607 H C 0.955 176.233 175.328 -0.083 0.000 0.977 607 H CA 1.476 57.436 56.048 -0.147 0.000 1.163 607 H CB 0.527 30.231 29.762 -0.098 0.000 1.381 607 H HN 0.557 nan 8.280 nan 0.000 0.581 608 T N -2.738 111.826 114.554 0.016 0.000 3.337 608 T HA 0.581 4.932 4.350 0.003 0.000 0.299 608 T C 0.680 175.418 174.700 0.063 0.000 0.998 608 T CA -0.165 61.962 62.100 0.044 0.000 0.948 608 T CB -0.103 68.794 68.868 0.049 0.000 1.170 608 T HN 0.252 nan 8.240 nan 0.000 0.508 609 A N 1.552 124.421 122.820 0.082 0.000 2.425 609 A HA 0.627 4.949 4.320 0.003 0.000 0.242 609 A C 0.512 178.164 177.584 0.113 0.000 1.077 609 A CA -0.437 51.695 52.037 0.159 0.000 0.781 609 A CB 0.194 19.399 19.000 0.342 0.000 1.020 609 A HN 0.795 nan 8.150 nan 0.000 0.494 610 S N 1.389 117.151 115.700 0.104 0.000 2.279 610 S HA 0.309 4.781 4.470 0.003 0.000 0.176 610 S C 0.545 175.194 174.600 0.082 0.000 1.554 610 S CA -0.477 57.774 58.200 0.086 0.000 1.242 610 S CB 0.626 63.867 63.200 0.069 0.000 1.163 610 S HN 0.489 nan 8.310 nan 0.000 0.449 611 V N 1.922 121.894 119.914 0.096 0.000 2.332 611 V HA -0.230 3.892 4.120 0.003 0.000 0.248 611 V C 2.355 178.478 176.094 0.047 0.000 1.055 611 V CA 2.195 64.532 62.300 0.061 0.000 1.038 611 V CB -0.623 31.254 31.823 0.090 0.000 0.651 611 V HN 0.614 nan 8.190 nan 0.000 0.450 612 E N 0.173 120.450 120.200 0.129 0.000 2.028 612 E HA -0.174 4.178 4.350 0.003 0.000 0.191 612 E C 2.239 178.914 176.600 0.126 0.000 0.988 612 E CA 1.190 57.718 56.400 0.213 0.000 0.799 612 E CB -0.313 29.511 29.700 0.208 0.000 0.755 612 E HN 0.532 nan 8.360 nan 0.000 0.447 613 K N 0.378 120.838 120.400 0.100 0.000 2.103 613 K HA -0.081 4.241 4.320 0.003 0.000 0.207 613 K C 2.266 178.923 176.600 0.095 0.000 1.048 613 K CA 1.494 57.838 56.287 0.095 0.000 0.930 613 K CB -0.130 32.419 32.500 0.082 0.000 0.716 613 K HN -0.003 nan 8.250 nan 0.000 0.444 614 S N 1.155 116.894 115.700 0.065 0.000 2.382 614 S HA -0.132 4.339 4.470 0.003 0.000 0.228 614 S C 1.862 176.515 174.600 0.088 0.000 1.027 614 S CA 0.945 59.179 58.200 0.057 0.000 0.991 614 S CB -0.128 63.067 63.200 -0.008 0.000 0.823 614 S HN 0.252 nan 8.310 nan 0.000 0.469 615 Q N 0.898 120.704 119.800 0.010 0.000 2.079 615 Q HA 0.016 4.358 4.340 0.003 0.000 0.200 615 Q C 2.500 178.597 176.000 0.162 0.000 0.974 615 Q CA 0.944 56.767 55.803 0.035 0.000 0.840 615 Q CB -0.810 27.649 28.738 -0.464 0.000 0.898 615 Q HN 0.468 nan 8.270 nan 0.000 0.430 616 V N 0.356 120.351 119.914 0.137 0.000 2.343 616 V HA -0.188 3.934 4.120 0.003 0.000 0.247 616 V C 2.310 178.524 176.094 0.201 0.000 1.051 616 V CA 1.924 64.323 62.300 0.165 0.000 1.036 616 V CB -1.223 30.691 31.823 0.152 0.000 0.654 616 V HN 0.418 nan 8.190 nan 0.000 0.451 617 G N -0.791 108.158 108.800 0.248 0.000 2.408 617 G HA2 -0.289 3.673 3.960 0.003 0.000 0.217 617 G HA3 -0.289 3.673 3.960 0.003 0.000 0.217 617 G C 1.522 176.678 174.900 0.427 0.000 1.150 617 G CA 0.834 46.154 45.100 0.367 0.000 0.776 617 G HN 0.461 nan 8.290 nan 0.000 0.542 618 F N 1.573 121.625 119.950 0.170 0.000 2.171 618 F HA 0.036 4.565 4.527 0.004 0.000 0.300 618 F C 2.329 178.196 175.800 0.112 0.000 1.090 618 F CA 0.724 58.807 58.000 0.138 0.000 1.293 618 F CB -0.233 38.837 39.000 0.116 0.000 1.013 618 F HN 0.125 nan 8.300 nan 0.000 0.486 619 I N -0.249 120.321 120.570 -0.001 0.000 2.277 619 I HA -0.218 3.954 4.170 0.003 0.000 0.243 619 I C 1.989 178.085 176.117 -0.034 0.000 1.094 619 I CA 1.198 62.428 61.300 -0.116 0.000 1.393 619 I CB -0.572 37.417 38.000 -0.019 0.000 1.078 619 I HN -0.029 nan 8.210 nan 0.000 0.417 620 D N 0.406 120.796 120.400 -0.016 0.000 2.144 620 D HA -0.186 4.456 4.640 0.003 0.000 0.199 620 D C 1.805 177.954 176.300 -0.251 0.000 0.984 620 D CA 1.789 55.680 54.000 -0.182 0.000 0.834 620 D CB -0.172 40.457 40.800 -0.286 0.000 0.955 620 D HN 0.400 nan 8.370 nan 0.000 0.465 621 Y N -0.911 119.406 120.300 0.028 0.000 2.458 621 Y HA 0.327 4.879 4.550 0.003 0.000 0.254 621 Y C 1.979 177.862 175.900 -0.029 0.000 1.120 621 Y CA 0.039 58.156 58.100 0.027 0.000 1.282 621 Y CB 0.788 39.280 38.460 0.052 0.000 1.109 621 Y HN -0.104 nan 8.280 nan 0.000 0.526 622 I N -2.926 117.645 120.570 0.001 0.000 4.079 622 I HA -0.061 4.111 4.170 0.003 0.000 0.276 622 I C 1.541 177.548 176.117 -0.183 0.000 1.146 622 I CA 0.245 61.416 61.300 -0.215 0.000 1.324 622 I CB 0.152 37.809 38.000 -0.572 0.000 1.638 622 I HN -0.262 nan 8.210 nan 0.000 0.436 623 V N 1.158 120.886 119.914 -0.310 0.000 2.379 623 V HA -0.251 3.871 4.120 0.003 0.000 0.245 623 V C 2.361 178.532 176.094 0.128 0.000 1.044 623 V CA 2.099 64.301 62.300 -0.164 0.000 1.036 623 V CB -0.864 30.704 31.823 -0.426 0.000 0.664 623 V HN 0.485 nan 8.190 nan 0.000 0.453 624 H N 0.861 119.923 119.070 -0.012 0.000 2.326 624 H HA -0.070 4.488 4.556 0.003 0.000 0.301 624 H C -0.106 175.278 175.328 0.093 0.000 1.081 624 H CA 1.937 58.016 56.048 0.052 0.000 1.334 624 H CB -0.837 28.915 29.762 -0.016 0.000 1.385 624 H HN 0.307 nan 8.280 nan 0.000 0.504 625 P HA -0.169 nan 4.420 nan 0.000 0.215 625 P C 2.021 179.345 177.300 0.039 0.000 1.157 625 P CA 0.967 64.108 63.100 0.067 0.000 0.874 625 P CB -0.262 31.514 31.700 0.126 0.000 0.790 626 L N -1.608 119.656 121.223 0.068 0.000 2.013 626 L HA -0.125 4.217 4.340 0.003 0.000 0.212 626 L C 2.110 178.932 176.870 -0.081 0.000 1.073 626 L CA 1.848 56.679 54.840 -0.015 0.000 0.753 626 L CB -1.475 40.558 42.059 -0.043 0.000 0.890 626 L HN -0.028 nan 8.230 nan 0.000 0.432 627 W N 0.005 121.279 121.300 -0.043 0.000 2.476 627 W HA -0.053 4.609 4.660 0.003 0.000 0.281 627 W C 2.655 179.152 176.519 -0.036 0.000 1.230 627 W CA 1.157 58.488 57.345 -0.023 0.000 1.287 627 W CB -0.042 29.364 29.460 -0.090 0.000 1.108 627 W HN 0.285 nan 8.180 nan 0.000 0.567 628 E N -0.221 119.991 120.200 0.020 0.000 2.077 628 E HA -0.191 4.161 4.350 0.003 0.000 0.193 628 E C 1.768 178.370 176.600 0.003 0.000 0.989 628 E CA 1.923 58.276 56.400 -0.078 0.000 0.800 628 E CB -0.104 29.438 29.700 -0.264 0.000 0.746 628 E HN 0.107 nan 8.360 nan 0.000 0.452 629 T N 0.865 115.429 114.554 0.017 0.000 2.821 629 T HA -0.171 4.181 4.350 0.003 0.000 0.267 629 T C 1.264 175.980 174.700 0.026 0.000 1.046 629 T CA 1.080 63.190 62.100 0.016 0.000 1.139 629 T CB -0.432 68.448 68.868 0.019 0.000 0.871 629 T HN 0.434 nan 8.240 nan 0.000 0.454 630 W N 2.119 123.351 121.300 -0.113 0.000 2.358 630 W HA -0.091 4.571 4.660 0.004 0.000 0.303 630 W C 2.483 178.978 176.519 -0.041 0.000 1.208 630 W CA 1.170 58.440 57.345 -0.124 0.000 1.274 630 W CB -0.498 28.795 29.460 -0.278 0.000 1.138 630 W HN 0.304 nan 8.180 nan 0.000 0.515 631 A N 0.750 123.633 122.820 0.105 0.000 1.940 631 A HA -0.266 4.056 4.320 0.003 0.000 0.219 631 A C 1.570 179.092 177.584 -0.103 0.000 1.176 631 A CA 2.344 54.393 52.037 0.020 0.000 0.631 631 A CB -1.109 17.943 19.000 0.086 0.000 0.814 631 A HN 0.309 nan 8.150 nan 0.000 0.446 632 D N -0.789 119.553 120.400 -0.096 0.000 2.117 632 D HA -0.111 4.531 4.640 0.003 0.000 0.197 632 D C 1.808 177.999 176.300 -0.181 0.000 0.987 632 D CA 1.180 55.114 54.000 -0.111 0.000 0.829 632 D CB -0.208 40.547 40.800 -0.074 0.000 0.961 632 D HN 0.336 nan 8.370 nan 0.000 0.460 633 L N 0.274 121.334 121.223 -0.271 0.000 2.046 633 L HA -0.096 4.246 4.340 0.003 0.000 0.208 633 L C 1.798 178.436 176.870 -0.387 0.000 1.077 633 L CA 1.310 55.943 54.840 -0.344 0.000 0.747 633 L CB -0.089 41.688 42.059 -0.470 0.000 0.896 633 L HN 0.148 nan 8.230 nan 0.000 0.432 634 V N -2.431 117.194 119.914 -0.482 0.000 3.528 634 V HA 0.210 4.332 4.120 0.003 0.000 0.294 634 V C 0.685 176.649 176.094 -0.216 0.000 1.404 634 V CA -0.179 61.884 62.300 -0.395 0.000 1.065 634 V CB -1.215 30.280 31.823 -0.546 0.000 0.904 634 V HN 0.623 nan 8.190 nan 0.000 0.435 635 Q N 1.836 121.532 119.800 -0.174 0.000 2.342 635 Q HA 0.119 4.461 4.340 0.003 0.000 0.330 635 Q C -1.525 174.424 176.000 -0.086 0.000 1.117 635 Q CA 0.017 55.758 55.803 -0.103 0.000 1.010 635 Q CB -0.380 28.308 28.738 -0.083 0.000 1.204 635 Q HN 0.394 nan 8.270 nan 0.000 0.400 636 P HA -0.002 nan 4.420 nan 0.000 0.257 636 P C -0.097 177.179 177.300 -0.041 0.000 1.325 636 P CA 0.144 63.216 63.100 -0.047 0.000 0.850 636 P CB 0.313 31.991 31.700 -0.036 0.000 1.324 637 D N 1.992 122.364 120.400 -0.046 0.000 2.088 637 D HA -0.133 4.509 4.640 0.003 0.000 0.191 637 D C 1.423 177.714 176.300 -0.015 0.000 0.992 637 D CA 1.491 55.476 54.000 -0.025 0.000 0.831 637 D CB -0.527 40.269 40.800 -0.006 0.000 0.973 637 D HN 0.079 nan 8.370 nan 0.000 0.447 638 A N 0.056 122.895 122.820 0.032 0.000 2.281 638 A HA 0.048 4.370 4.320 0.003 0.000 0.231 638 A C 1.595 179.163 177.584 -0.028 0.000 1.317 638 A CA 0.159 52.224 52.037 0.048 0.000 0.959 638 A CB -0.277 18.920 19.000 0.329 0.000 0.900 638 A HN 0.131 nan 8.150 nan 0.000 0.497 639 Q N 0.476 120.252 119.800 -0.041 0.000 2.137 639 Q HA -0.094 4.248 4.340 0.003 0.000 0.198 639 Q C 0.838 176.805 176.000 -0.055 0.000 0.960 639 Q CA 1.945 57.727 55.803 -0.035 0.000 0.847 639 Q CB -0.032 28.691 28.738 -0.025 0.000 0.915 639 Q HN 0.625 nan 8.270 nan 0.000 0.448 640 D N -0.550 119.801 120.400 -0.082 0.000 2.162 640 D HA -0.018 4.624 4.640 0.003 0.000 0.203 640 D C 1.807 178.024 176.300 -0.138 0.000 0.967 640 D CA 0.485 54.435 54.000 -0.084 0.000 0.840 640 D CB -0.079 40.679 40.800 -0.070 0.000 0.972 640 D HN 0.270 nan 8.370 nan 0.000 0.482 641 I N 0.471 120.883 120.570 -0.263 0.000 2.145 641 I HA -0.298 3.874 4.170 0.003 0.000 0.244 641 I C 2.210 178.145 176.117 -0.304 0.000 1.075 641 I CA 0.852 61.896 61.300 -0.427 0.000 1.332 641 I CB -0.091 37.462 38.000 -0.745 0.000 1.033 641 I HN 0.037 nan 8.210 nan 0.000 0.410 642 L N 0.336 121.442 121.223 -0.196 0.000 2.093 642 L HA -0.199 4.143 4.340 0.003 0.000 0.208 642 L C 1.990 178.843 176.870 -0.028 0.000 1.085 642 L CA 1.897 56.681 54.840 -0.095 0.000 0.755 642 L CB -0.815 41.231 42.059 -0.021 0.000 0.904 642 L HN 0.202 nan 8.230 nan 0.000 0.435 643 D N -1.361 119.022 120.400 -0.028 0.000 2.144 643 D HA -0.142 4.500 4.640 0.003 0.000 0.200 643 D C 1.959 178.260 176.300 0.002 0.000 0.978 643 D CA 1.668 55.668 54.000 0.000 0.000 0.833 643 D CB -0.010 40.790 40.800 -0.001 0.000 0.961 643 D HN 0.332 nan 8.370 nan 0.000 0.470 644 T N 1.460 116.000 114.554 -0.022 0.000 2.788 644 T HA -0.138 4.214 4.350 0.003 0.000 0.268 644 T C 1.931 176.632 174.700 0.001 0.000 1.044 644 T CA 0.367 62.466 62.100 -0.002 0.000 1.139 644 T CB -0.263 68.605 68.868 0.000 0.000 0.867 644 T HN 0.028 nan 8.240 nan 0.000 0.454 645 L N 1.531 122.727 121.223 -0.046 0.000 2.012 645 L HA -0.105 4.237 4.340 0.003 0.000 0.210 645 L C 2.275 179.169 176.870 0.040 0.000 1.073 645 L CA 1.803 56.619 54.840 -0.040 0.000 0.748 645 L CB -0.709 41.306 42.059 -0.073 0.000 0.891 645 L HN 0.287 nan 8.230 nan 0.000 0.431 646 E N -0.682 119.548 120.200 0.051 0.000 2.038 646 E HA -0.236 4.116 4.350 0.003 0.000 0.195 646 E C 1.855 178.507 176.600 0.087 0.000 1.000 646 E CA 1.415 57.847 56.400 0.054 0.000 0.803 646 E CB -0.238 29.487 29.700 0.042 0.000 0.750 646 E HN 0.533 nan 8.360 nan 0.000 0.448 647 D N 0.588 121.040 120.400 0.087 0.000 2.106 647 D HA -0.158 4.483 4.640 0.003 0.000 0.191 647 D C 1.704 178.122 176.300 0.196 0.000 0.997 647 D CA 1.039 55.110 54.000 0.119 0.000 0.834 647 D CB -0.477 40.376 40.800 0.087 0.000 0.956 647 D HN 0.087 nan 8.370 nan 0.000 0.448 648 N N 0.583 119.406 118.700 0.205 0.000 2.084 648 N HA -0.148 4.594 4.740 0.003 0.000 0.190 648 N C 1.736 177.540 175.510 0.489 0.000 1.030 648 N CA 0.614 53.878 53.050 0.356 0.000 0.849 648 N CB -0.357 38.342 38.487 0.354 0.000 1.012 648 N HN 0.212 nan 8.380 nan 0.000 0.423 649 R N 0.926 121.626 120.500 0.333 0.000 2.096 649 R HA -0.089 4.253 4.340 0.003 0.000 0.240 649 R C 1.127 177.598 176.300 0.285 0.000 1.139 649 R CA 1.505 57.783 56.100 0.297 0.000 0.952 649 R CB -0.185 30.200 30.300 0.141 0.000 0.854 649 R HN 0.230 nan 8.270 nan 0.000 0.436 650 N N -0.183 118.648 118.700 0.218 0.000 2.244 650 N HA -0.176 4.566 4.740 0.003 0.000 0.183 650 N C 1.235 176.855 175.510 0.183 0.000 1.016 650 N CA 1.191 54.338 53.050 0.162 0.000 0.866 650 N CB -0.561 37.995 38.487 0.115 0.000 0.980 650 N HN 0.370 nan 8.380 nan 0.000 0.430 651 W N 0.970 122.314 121.300 0.073 0.000 2.355 651 W HA -0.174 4.488 4.660 0.003 0.000 0.309 651 W C 1.738 178.245 176.519 -0.020 0.000 1.206 651 W CA 1.220 58.568 57.345 0.005 0.000 1.284 651 W CB -0.559 28.880 29.460 -0.036 0.000 1.145 651 W HN 0.019 nan 8.180 nan 0.000 0.502 652 Y N 0.484 120.980 120.300 0.326 0.000 2.274 652 Y HA -0.284 4.268 4.550 0.003 0.000 0.290 652 Y C 2.776 178.655 175.900 -0.035 0.000 1.145 652 Y CA 2.377 60.554 58.100 0.129 0.000 1.203 652 Y CB -0.963 37.653 38.460 0.260 0.000 0.984 652 Y HN 0.142 nan 8.280 nan 0.000 0.533 653 Q N -0.386 119.498 119.800 0.141 0.000 2.083 653 Q HA -0.176 4.166 4.340 0.003 0.000 0.198 653 Q C 2.442 178.410 176.000 -0.054 0.000 0.969 653 Q CA 1.674 57.510 55.803 0.054 0.000 0.838 653 Q CB -0.169 28.608 28.738 0.065 0.000 0.900 653 Q HN 0.489 nan 8.270 nan 0.000 0.436 654 S N -0.479 115.143 115.700 -0.130 0.000 2.442 654 S HA -0.100 4.372 4.470 0.003 0.000 0.236 654 S C 1.629 176.042 174.600 -0.312 0.000 1.007 654 S CA 0.842 58.916 58.200 -0.210 0.000 0.965 654 S CB -0.040 63.017 63.200 -0.239 0.000 0.773 654 S HN 0.332 nan 8.310 nan 0.000 0.504 655 M N 0.767 120.116 119.600 -0.418 0.000 2.495 655 M HA 0.441 4.923 4.480 0.003 0.000 0.237 655 M C 0.280 176.474 176.300 -0.177 0.000 1.131 655 M CA -0.261 54.797 55.300 -0.404 0.000 1.032 655 M CB -0.838 31.356 32.600 -0.676 0.000 1.513 655 M HN 0.293 nan 8.290 nan 0.000 0.488 656 I N 2.797 123.311 120.570 -0.093 0.000 2.618 656 I HA 0.014 4.186 4.170 0.003 0.000 0.284 656 I C -1.733 174.362 176.117 -0.036 0.000 1.146 656 I CA -1.274 60.011 61.300 -0.025 0.000 1.425 656 I CB 0.264 38.272 38.000 0.014 0.000 1.383 656 I HN 0.010 nan 8.210 nan 0.000 0.562 657 P HA 0.226 nan 4.420 nan 0.000 0.281 657 P C -0.760 176.533 177.300 -0.012 0.000 1.249 657 P CA -0.346 62.741 63.100 -0.022 0.000 0.810 657 P CB 0.933 32.626 31.700 -0.011 0.000 1.008 658 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 658 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 658 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 658 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 658 Q HN 0.000 nan 8.270 nan 0.000 0.481