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 2i1l_1_B DATA FIRST_RESID 302 DATA SEQUENCE VVSIGVFDGV HIGHQKVLRT XKEIAFFRKD DSLIYTISYP PEYFLPDFPG DATA SEQUENCE LLXTVESRVE XLSRYARTVV LDFFRIKDLT PEGFVERYLS GVSAVVVGRD DATA SEQUENCE FRFGKNASGN ASFLRKKGVE VYEIEDVVVQ GKRVSSSLIR NLVQEGRVEE DATA SEQUENCE IPAYLGRYFE IEGIVHXXXX XXXXXXXPTA NIDRGNEKLV DLKRGVYLVR DATA SEQUENCE VHLPDGKKKF GVXNVGFXXX XXXXXNVKYE VYILDFEGDL YGQRLKLEVL DATA SEQUENCE KFXRDEKKFD SIEELKAAID QDVKSARNXI DDIINSKF 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 302 V HA 0.000 nan 4.120 nan 0.000 0.244 302 V C 0.000 176.084 176.094 -0.017 0.000 1.182 302 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 302 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 303 V N 4.623 124.545 119.914 0.013 0.000 2.864 303 V HA 0.842 4.759 4.120 -0.339 0.000 0.314 303 V C 0.031 176.141 176.094 0.027 0.000 1.073 303 V CA -0.435 61.871 62.300 0.011 0.000 0.956 303 V CB 2.495 34.371 31.823 0.089 0.000 1.023 303 V HN 0.986 nan 8.190 nan 0.000 0.435 304 S N 3.316 119.029 115.700 0.023 0.000 2.521 304 S HA 0.767 5.033 4.470 -0.339 0.000 0.295 304 S C -0.773 173.897 174.600 0.116 0.000 1.098 304 S CA -0.437 57.794 58.200 0.051 0.000 0.999 304 S CB 1.310 64.529 63.200 0.031 0.000 1.034 304 S HN 0.510 nan 8.310 nan 0.000 0.483 305 I N 1.792 122.349 120.570 -0.021 0.000 2.608 305 I HA 0.862 4.828 4.170 -0.339 0.000 0.295 305 I C 0.414 176.274 176.117 -0.428 0.000 1.049 305 I CA -0.559 60.673 61.300 -0.112 0.000 1.063 305 I CB 2.225 40.100 38.000 -0.208 0.000 1.248 305 I HN 0.837 nan 8.210 nan 0.000 0.424 306 G N 3.102 111.624 108.800 -0.463 0.000 2.315 306 G HA2 0.331 4.087 3.960 -0.339 0.000 0.294 306 G HA3 0.331 4.087 3.960 -0.339 0.000 0.294 306 G C -0.355 174.061 174.900 -0.807 0.000 1.300 306 G CA -0.484 44.066 45.100 -0.917 0.000 0.843 306 G HN 0.277 nan 8.290 nan 0.000 0.527 307 V N -0.604 118.855 119.914 -0.758 0.000 2.575 307 V HA 0.224 4.141 4.120 -0.339 0.000 0.242 307 V C 1.524 177.394 176.094 -0.373 0.000 1.045 307 V CA 1.552 63.618 62.300 -0.390 0.000 1.065 307 V CB -1.114 30.598 31.823 -0.184 0.000 0.717 307 V HN 1.084 nan 8.190 nan 0.000 0.467 308 F N 0.438 120.083 119.950 -0.510 0.000 3.074 308 F HA -0.180 4.160 4.527 -0.311 0.000 0.289 308 F C 0.345 175.873 175.800 -0.453 0.000 0.863 308 F CA 0.517 57.941 58.000 -0.958 0.000 1.121 308 F CB -2.393 36.252 39.000 -0.591 0.000 1.169 308 F HN 0.282 nan 8.300 nan 0.000 0.570 309 D N 0.899 121.270 120.400 -0.049 0.000 2.389 309 D HA 0.395 4.832 4.640 -0.339 0.000 0.263 309 D C 1.307 177.729 176.300 0.204 0.000 1.255 309 D CA 1.919 55.986 54.000 0.112 0.000 0.914 309 D CB 0.309 41.213 40.800 0.174 0.000 1.116 309 D HN 0.672 nan 8.370 nan 0.000 0.502 310 G N 2.580 111.481 108.800 0.168 0.000 2.195 310 G HA2 -0.299 3.457 3.960 -0.339 0.000 0.246 310 G HA3 -0.299 3.457 3.960 -0.339 0.000 0.246 310 G C 0.752 175.775 174.900 0.205 0.000 0.984 310 G CA -0.125 45.098 45.100 0.205 0.000 0.633 310 G HN 1.274 nan 8.290 nan 0.000 0.525 311 V N 1.679 121.712 119.914 0.199 0.000 5.637 311 V HA -0.238 3.679 4.120 -0.339 0.000 0.246 311 V C 1.221 177.445 176.094 0.218 0.000 0.678 311 V CA 2.107 64.516 62.300 0.181 0.000 0.578 311 V CB -2.487 29.378 31.823 0.070 0.000 0.235 311 V HN 1.602 nan 8.190 nan 0.000 0.609 312 H N 0.193 119.465 119.070 0.338 0.000 2.598 312 H HA 0.474 4.828 4.556 -0.337 0.000 0.371 312 H C 1.475 176.840 175.328 0.063 0.000 1.468 312 H CA -0.539 55.580 56.048 0.119 0.000 1.454 312 H CB 0.258 30.033 29.762 0.022 0.000 1.579 312 H HN 0.331 nan 8.280 nan 0.000 0.611 313 I N -2.279 118.475 120.570 0.307 0.000 2.700 313 I HA -0.002 3.964 4.170 -0.339 0.000 0.261 313 I C 1.832 178.076 176.117 0.213 0.000 1.219 313 I CA 1.576 62.990 61.300 0.189 0.000 1.463 313 I CB -0.626 37.428 38.000 0.090 0.000 1.092 313 I HN 0.663 nan 8.210 nan 0.000 0.452 314 G N 0.674 109.716 108.800 0.404 0.000 2.404 314 G HA2 -0.182 3.575 3.960 -0.339 0.000 0.214 314 G HA3 -0.182 3.575 3.960 -0.339 0.000 0.214 314 G C 1.305 176.344 174.900 0.230 0.000 1.189 314 G CA 1.057 46.309 45.100 0.254 0.000 0.789 314 G HN 0.587 nan 8.290 nan 0.000 0.533 315 H N 0.009 119.193 119.070 0.191 0.000 2.387 315 H HA -0.068 4.283 4.556 -0.342 0.000 0.299 315 H C 2.872 178.153 175.328 -0.077 0.000 1.099 315 H CA 1.364 57.436 56.048 0.039 0.000 1.315 315 H CB 0.094 29.807 29.762 -0.080 0.000 1.380 315 H HN 0.360 nan 8.280 nan 0.000 0.513 316 Q N 0.725 120.555 119.800 0.051 0.000 2.096 316 Q HA -0.184 3.952 4.340 -0.339 0.000 0.204 316 Q C 2.257 178.195 176.000 -0.103 0.000 0.982 316 Q CA 1.307 57.048 55.803 -0.103 0.000 0.850 316 Q CB 0.004 28.767 28.738 0.042 0.000 0.901 316 Q HN 0.362 nan 8.270 nan 0.000 0.422 317 K N 0.221 120.625 120.400 0.006 0.000 2.103 317 K HA -0.169 3.948 4.320 -0.339 0.000 0.207 317 K C 1.890 178.486 176.600 -0.007 0.000 1.048 317 K CA 1.356 57.651 56.287 0.013 0.000 0.930 317 K CB 0.084 32.614 32.500 0.051 0.000 0.716 317 K HN 0.070 nan 8.250 nan 0.000 0.444 318 V N 1.695 121.615 119.914 0.011 0.000 2.270 318 V HA -0.249 3.668 4.120 -0.339 0.000 0.245 318 V C 2.329 178.365 176.094 -0.096 0.000 1.043 318 V CA 1.551 63.859 62.300 0.013 0.000 1.014 318 V CB -0.486 31.413 31.823 0.127 0.000 0.645 318 V HN 0.280 nan 8.190 nan 0.000 0.447 319 L N -0.555 120.513 121.223 -0.258 0.000 2.046 319 L HA -0.169 3.968 4.340 -0.339 0.000 0.208 319 L C 2.819 179.525 176.870 -0.273 0.000 1.077 319 L CA 1.659 56.242 54.840 -0.429 0.000 0.747 319 L CB -0.728 40.729 42.059 -1.004 0.000 0.896 319 L HN 0.204 nan 8.230 nan 0.000 0.432 320 R N -0.413 119.961 120.500 -0.210 0.000 2.096 320 R HA -0.062 4.075 4.340 -0.339 0.000 0.235 320 R C 1.076 177.357 176.300 -0.032 0.000 1.127 320 R CA 1.060 57.127 56.100 -0.054 0.000 0.968 320 R CB -0.485 29.810 30.300 -0.009 0.000 0.861 320 R HN 0.368 nan 8.270 nan 0.000 0.440 324 E N 1.448 121.682 120.200 0.058 0.000 2.072 324 E HA 0.026 4.173 4.350 -0.339 0.000 0.191 324 E C 1.835 178.595 176.600 0.266 0.000 0.985 324 E CA 1.187 57.681 56.400 0.155 0.000 0.801 324 E CB 0.051 29.836 29.700 0.143 0.000 0.750 324 E HN 0.199 nan 8.360 nan 0.000 0.452 325 I N 0.617 121.243 120.570 0.094 0.000 2.202 325 I HA -0.221 3.746 4.170 -0.339 0.000 0.242 325 I C 2.553 178.720 176.117 0.083 0.000 1.091 325 I CA 0.886 62.218 61.300 0.054 0.000 1.368 325 I CB -0.315 37.564 38.000 -0.202 0.000 1.058 325 I HN 0.116 nan 8.210 nan 0.000 0.410 326 A N 0.800 123.641 122.820 0.034 0.000 1.908 326 A HA -0.278 3.839 4.320 -0.339 0.000 0.218 326 A C 2.261 179.841 177.584 -0.007 0.000 1.181 326 A CA 1.631 53.673 52.037 0.009 0.000 0.627 326 A CB -1.046 17.952 19.000 -0.004 0.000 0.818 326 A HN 0.465 nan 8.150 nan 0.000 0.445 327 F N -0.390 119.486 119.950 -0.124 0.000 2.075 327 F HA -0.159 4.161 4.527 -0.345 0.000 0.297 327 F C 1.835 177.440 175.800 -0.324 0.000 1.113 327 F CA 1.902 59.739 58.000 -0.272 0.000 1.218 327 F CB -0.371 38.358 39.000 -0.451 0.000 0.984 327 F HN 0.208 nan 8.300 nan 0.000 0.472 328 F N 0.242 120.259 119.950 0.111 0.000 2.502 328 F HA 0.004 4.330 4.527 -0.335 0.000 0.298 328 F C 2.108 177.865 175.800 -0.071 0.000 1.111 328 F CA 0.888 58.901 58.000 0.022 0.000 1.445 328 F CB -0.283 38.797 39.000 0.135 0.000 1.081 328 F HN -0.109 nan 8.300 nan 0.000 0.558 329 R N -0.126 120.400 120.500 0.043 0.000 2.335 329 R HA 0.123 4.260 4.340 -0.339 0.000 0.210 329 R C 0.092 176.348 176.300 -0.072 0.000 0.892 329 R CA -0.085 56.021 56.100 0.010 0.000 1.048 329 R CB 0.146 30.467 30.300 0.035 0.000 1.067 329 R HN -0.029 nan 8.270 nan 0.000 0.524 330 K N 2.070 122.373 120.400 -0.161 0.000 3.619 330 K HA -0.162 3.955 4.320 -0.339 0.000 0.275 330 K C -1.079 175.462 176.600 -0.098 0.000 0.993 330 K CA 0.598 56.776 56.287 -0.181 0.000 0.787 330 K CB -0.947 31.447 32.500 -0.176 0.000 1.431 330 K HN 0.200 nan 8.250 nan 0.000 0.451 331 D N 0.961 121.316 120.400 -0.075 0.000 2.433 331 D HA 0.178 4.614 4.640 -0.339 0.000 0.236 331 D C -0.266 176.007 176.300 -0.046 0.000 1.026 331 D CA -0.473 53.499 54.000 -0.045 0.000 0.884 331 D CB 1.331 42.117 40.800 -0.024 0.000 1.384 331 D HN 0.128 nan 8.370 nan 0.000 0.477 332 D N -0.081 120.295 120.400 -0.041 0.000 2.384 332 D HA 0.355 4.791 4.640 -0.339 0.000 0.244 332 D C -0.464 175.808 176.300 -0.047 0.000 1.251 332 D CA -0.234 53.740 54.000 -0.044 0.000 0.961 332 D CB 0.354 41.128 40.800 -0.044 0.000 1.116 332 D HN 0.008 nan 8.370 nan 0.000 0.484 333 S N -0.804 114.862 115.700 -0.056 0.000 2.536 333 S HA 0.612 4.879 4.470 -0.339 0.000 0.287 333 S C -0.767 173.772 174.600 -0.101 0.000 1.101 333 S CA -0.917 57.243 58.200 -0.067 0.000 0.950 333 S CB 1.294 64.463 63.200 -0.052 0.000 1.056 333 S HN 0.463 nan 8.310 nan 0.000 0.481 334 L N 3.078 124.219 121.223 -0.137 0.000 2.422 334 L HA 0.666 4.803 4.340 -0.339 0.000 0.264 334 L C -1.874 174.850 176.870 -0.242 0.000 0.984 334 L CA -0.851 53.853 54.840 -0.228 0.000 0.819 334 L CB 1.559 43.420 42.059 -0.330 0.000 1.330 334 L HN 0.684 nan 8.230 nan 0.000 0.410 335 I N 3.160 123.572 120.570 -0.263 0.000 2.436 335 I HA 0.316 4.283 4.170 -0.339 0.000 0.289 335 I C -1.473 174.535 176.117 -0.183 0.000 1.010 335 I CA -0.562 60.633 61.300 -0.174 0.000 1.098 335 I CB 1.956 39.861 38.000 -0.159 0.000 1.266 335 I HN 0.413 nan 8.210 nan 0.000 0.434 336 Y N 3.761 124.070 120.300 0.014 0.000 2.334 336 Y HA 0.371 4.722 4.550 -0.332 0.000 0.336 336 Y C 0.483 176.419 175.900 0.060 0.000 0.960 336 Y CA -0.679 57.412 58.100 -0.014 0.000 1.164 336 Y CB 1.986 40.415 38.460 -0.053 0.000 1.155 336 Y HN 0.351 nan 8.280 nan 0.000 0.478 337 T N 5.213 119.888 114.554 0.202 0.000 2.779 337 T HA 0.528 4.674 4.350 -0.339 0.000 0.280 337 T C -0.458 174.260 174.700 0.030 0.000 0.987 337 T CA -0.751 61.446 62.100 0.161 0.000 0.966 337 T CB 0.079 69.049 68.868 0.169 0.000 0.933 337 T HN 0.337 nan 8.240 nan 0.000 0.442 338 I N 5.101 125.651 120.570 -0.033 0.000 2.471 338 I HA 0.127 4.094 4.170 -0.339 0.000 0.286 338 I C 1.929 177.966 176.117 -0.134 0.000 1.079 338 I CA 0.239 61.507 61.300 -0.052 0.000 1.398 338 I CB 0.586 38.575 38.000 -0.020 0.000 1.403 338 I HN 0.836 nan 8.210 nan 0.000 0.530 339 S N 6.215 121.793 115.700 -0.203 0.000 2.460 339 S HA -0.203 4.064 4.470 -0.339 0.000 0.241 339 S C 0.344 174.514 174.600 -0.717 0.000 1.051 339 S CA 1.651 59.533 58.200 -0.530 0.000 1.223 339 S CB -0.041 62.802 63.200 -0.595 0.000 1.160 339 S HN 0.467 nan 8.310 nan 0.000 0.424 340 Y N 1.560 121.704 120.300 -0.260 0.000 2.549 340 Y HA 0.639 4.987 4.550 -0.337 0.000 0.339 340 Y C -2.111 173.597 175.900 -0.320 0.000 1.053 340 Y CA -2.650 55.140 58.100 -0.516 0.000 1.105 340 Y CB 0.784 38.596 38.460 -1.080 0.000 1.258 340 Y HN 0.241 nan 8.280 nan 0.000 0.478 341 P HA 0.233 nan 4.420 nan 0.000 0.278 341 P C -2.396 174.838 177.300 -0.111 0.000 1.258 341 P CA -1.856 61.212 63.100 -0.055 0.000 0.811 341 P CB 1.448 33.156 31.700 0.012 0.000 1.063 342 P HA -0.194 nan 4.420 nan 0.000 0.217 342 P C 0.694 177.982 177.300 -0.020 0.000 1.151 342 P CA 1.804 64.953 63.100 0.082 0.000 0.849 342 P CB -0.072 31.680 31.700 0.088 0.000 0.787 343 E N -3.033 117.092 120.200 -0.126 0.000 2.479 343 E HA -0.053 4.093 4.350 -0.339 0.000 0.193 343 E C 1.441 177.710 176.600 -0.551 0.000 1.049 343 E CA -0.099 56.197 56.400 -0.173 0.000 0.870 343 E CB -1.116 28.597 29.700 0.022 0.000 0.944 343 E HN 0.274 nan 8.360 nan 0.000 0.492 344 Y N 0.752 120.396 120.300 -1.093 0.000 2.096 344 Y HA -0.343 4.004 4.550 -0.337 0.000 0.276 344 Y C 1.211 176.478 175.900 -1.054 0.000 1.209 344 Y CA 1.840 59.008 58.100 -1.553 0.000 1.137 344 Y CB -0.297 37.295 38.460 -1.448 0.000 0.956 344 Y HN 0.091 nan 8.280 nan 0.000 0.506 345 F N -0.194 119.468 119.950 -0.479 0.000 2.661 345 F HA 0.054 4.378 4.527 -0.338 0.000 0.298 345 F C 0.806 176.482 175.800 -0.207 0.000 1.137 345 F CA -0.002 57.793 58.000 -0.341 0.000 1.454 345 F CB -0.573 38.330 39.000 -0.162 0.000 1.103 345 F HN -0.159 nan 8.300 nan 0.000 0.577 346 L N 1.525 122.726 121.223 -0.037 0.000 2.483 346 L HA 0.022 4.159 4.340 -0.339 0.000 0.276 346 L C -1.163 175.716 176.870 0.015 0.000 1.213 346 L CA -1.470 53.382 54.840 0.020 0.000 0.843 346 L CB -0.064 42.019 42.059 0.040 0.000 1.107 346 L HN -0.153 nan 8.230 nan 0.000 0.487 347 P HA -0.142 nan 4.420 nan 0.000 0.222 347 P C 0.585 177.900 177.300 0.025 0.000 1.147 347 P CA 0.957 64.068 63.100 0.018 0.000 0.790 347 P CB 0.071 31.782 31.700 0.019 0.000 0.780 348 D N -1.173 119.254 120.400 0.045 0.000 2.183 348 D HA -0.111 4.325 4.640 -0.339 0.000 0.205 348 D C 0.726 177.058 176.300 0.054 0.000 0.962 348 D CA -0.064 53.961 54.000 0.042 0.000 0.849 348 D CB -1.377 39.449 40.800 0.044 0.000 0.978 348 D HN 0.079 nan 8.370 nan 0.000 0.488 349 F N 2.815 122.718 119.950 -0.078 0.000 2.537 349 F HA -0.022 4.300 4.527 -0.341 0.000 0.402 349 F C -1.272 174.475 175.800 -0.088 0.000 1.005 349 F CA -1.317 56.626 58.000 -0.095 0.000 1.203 349 F CB 0.526 39.422 39.000 -0.174 0.000 0.955 349 F HN -0.165 nan 8.300 nan 0.000 0.547 350 P HA 0.168 nan 4.420 nan 0.000 0.215 350 P C -0.055 177.018 177.300 -0.377 0.000 1.157 350 P CA 1.402 64.253 63.100 -0.415 0.000 0.859 350 P CB -0.008 31.445 31.700 -0.412 0.000 0.786 351 G N -2.103 106.282 108.800 -0.693 0.000 2.339 351 G HA2 0.082 3.839 3.960 -0.339 0.000 0.381 351 G HA3 0.082 3.839 3.960 -0.339 0.000 0.381 351 G C -1.526 173.372 174.900 -0.003 0.000 1.400 351 G CA -1.035 43.983 45.100 -0.136 0.000 1.002 351 G HN 0.104 nan 8.290 nan 0.000 0.633 352 L N 0.639 122.044 121.223 0.303 0.000 2.436 352 L HA 0.454 4.591 4.340 -0.339 0.000 0.265 352 L C 1.374 178.356 176.870 0.187 0.000 1.168 352 L CA -0.675 54.333 54.840 0.281 0.000 0.815 352 L CB 0.539 42.780 42.059 0.303 0.000 1.109 352 L HN 0.511 nan 8.230 nan 0.000 0.462 356 V N 1.092 121.010 119.914 0.006 0.000 2.392 356 V HA -0.169 3.747 4.120 -0.339 0.000 0.249 356 V C 2.753 178.829 176.094 -0.030 0.000 1.059 356 V CA 2.584 64.859 62.300 -0.042 0.000 1.051 356 V CB -1.001 30.760 31.823 -0.102 0.000 0.658 356 V HN 1.047 nan 8.190 nan 0.000 0.455 357 E N 0.535 120.723 120.200 -0.019 0.000 2.038 357 E HA -0.241 3.906 4.350 -0.339 0.000 0.195 357 E C 2.291 178.874 176.600 -0.030 0.000 1.000 357 E CA 1.968 58.355 56.400 -0.023 0.000 0.803 357 E CB -0.169 29.520 29.700 -0.018 0.000 0.750 357 E HN 0.620 nan 8.360 nan 0.000 0.448 358 S N 0.658 116.340 115.700 -0.030 0.000 2.356 358 S HA -0.173 4.094 4.470 -0.339 0.000 0.223 358 S C 1.901 176.483 174.600 -0.030 0.000 1.032 358 S CA 1.157 59.334 58.200 -0.039 0.000 1.005 358 S CB -0.399 62.773 63.200 -0.047 0.000 0.867 358 S HN 0.288 nan 8.310 nan 0.000 0.449 359 R N 1.024 121.514 120.500 -0.016 0.000 2.103 359 R HA -0.132 4.005 4.340 -0.339 0.000 0.242 359 R C 2.029 178.314 176.300 -0.024 0.000 1.142 359 R CA 1.641 57.736 56.100 -0.009 0.000 0.960 359 R CB -0.533 29.768 30.300 0.002 0.000 0.858 359 R HN 0.305 nan 8.270 nan 0.000 0.439 360 V N 1.248 121.144 119.914 -0.031 0.000 2.427 360 V HA -0.161 3.755 4.120 -0.339 0.000 0.248 360 V C 1.017 177.085 176.094 -0.043 0.000 1.051 360 V CA 1.449 63.726 62.300 -0.038 0.000 1.048 360 V CB -0.466 31.335 31.823 -0.037 0.000 0.666 360 V HN 0.419 nan 8.190 nan 0.000 0.456 364 S N 0.539 116.214 115.700 -0.042 0.000 2.402 364 S HA -0.119 4.148 4.470 -0.339 0.000 0.233 364 S C 1.714 176.258 174.600 -0.093 0.000 1.030 364 S CA 1.237 59.399 58.200 -0.063 0.000 1.003 364 S CB -0.165 62.994 63.200 -0.068 0.000 0.813 364 S HN 0.237 nan 8.310 nan 0.000 0.477 365 R N -0.184 120.221 120.500 -0.160 0.000 2.357 365 R HA 0.066 4.203 4.340 -0.339 0.000 0.202 365 R C 0.682 176.732 176.300 -0.417 0.000 1.047 365 R CA 0.692 56.608 56.100 -0.307 0.000 1.034 365 R CB -0.582 29.458 30.300 -0.434 0.000 0.875 365 R HN 0.567 nan 8.270 nan 0.000 0.473 366 Y N -1.649 118.584 120.300 -0.112 0.000 2.589 366 Y HA 0.467 4.981 4.550 -0.060 0.000 0.271 366 Y C 0.824 176.658 175.900 -0.110 0.000 1.107 366 Y CA 0.304 58.336 58.100 -0.114 0.000 1.273 366 Y CB 0.773 39.144 38.460 -0.149 0.000 1.266 366 Y HN -0.004 nan 8.280 nan 0.000 0.504 367 A N -0.103 122.734 122.820 0.029 0.000 2.522 367 A HA 0.431 4.548 4.320 -0.339 0.000 0.291 367 A C -1.243 176.305 177.584 -0.060 0.000 1.039 367 A CA -1.025 50.994 52.037 -0.030 0.000 0.643 367 A CB 0.390 19.363 19.000 -0.044 0.000 1.310 367 A HN 0.061 nan 8.150 nan 0.000 0.436 368 R N 0.446 120.901 120.500 -0.075 0.000 2.585 368 R HA 0.412 4.549 4.340 -0.339 0.000 0.275 368 R C -0.846 175.388 176.300 -0.111 0.000 1.018 368 R CA 1.063 57.112 56.100 -0.085 0.000 1.072 368 R CB 0.188 30.436 30.300 -0.086 0.000 0.953 368 R HN 0.657 nan 8.270 nan 0.000 0.419 369 T N 3.797 118.292 114.554 -0.097 0.000 2.824 369 T HA 0.398 4.545 4.350 -0.339 0.000 0.282 369 T C -1.011 173.642 174.700 -0.080 0.000 0.993 369 T CA -0.593 61.446 62.100 -0.103 0.000 0.967 369 T CB 1.824 70.645 68.868 -0.078 0.000 0.960 369 T HN 0.311 nan 8.240 nan 0.000 0.441 370 V N 3.158 123.022 119.914 -0.084 0.000 2.628 370 V HA 0.520 4.437 4.120 -0.339 0.000 0.306 370 V C -0.323 175.803 176.094 0.053 0.000 1.045 370 V CA -0.775 61.519 62.300 -0.010 0.000 0.905 370 V CB 2.221 34.051 31.823 0.011 0.000 0.997 370 V HN 0.695 nan 8.190 nan 0.000 0.436 371 V N 5.642 125.579 119.914 0.038 0.000 2.350 371 V HA 0.374 4.290 4.120 -0.339 0.000 0.276 371 V C -0.004 176.090 176.094 0.001 0.000 1.028 371 V CA -0.439 61.869 62.300 0.013 0.000 0.860 371 V CB 1.333 33.140 31.823 -0.026 0.000 0.990 371 V HN 0.583 nan 8.190 nan 0.000 0.453 372 L N 4.401 125.605 121.223 -0.031 0.000 2.315 372 L HA 0.312 4.449 4.340 -0.339 0.000 0.283 372 L C 0.579 177.429 176.870 -0.032 0.000 1.089 372 L CA -0.225 54.550 54.840 -0.107 0.000 0.833 372 L CB 0.619 42.560 42.059 -0.197 0.000 1.170 372 L HN 0.605 nan 8.230 nan 0.000 0.442 373 D N 2.953 123.369 120.400 0.026 0.000 2.382 373 D HA -0.111 4.326 4.640 -0.339 0.000 0.259 373 D C 0.926 177.308 176.300 0.137 0.000 1.224 373 D CA 0.052 54.113 54.000 0.102 0.000 0.894 373 D CB 0.670 41.570 40.800 0.166 0.000 1.127 373 D HN 0.400 nan 8.370 nan 0.000 0.487 374 F N 5.564 125.489 119.950 -0.042 0.000 2.048 374 F HA -0.247 4.076 4.527 -0.340 0.000 0.296 374 F C 0.207 175.919 175.800 -0.146 0.000 1.109 374 F CA 1.544 59.461 58.000 -0.138 0.000 1.214 374 F CB -0.364 38.515 39.000 -0.202 0.000 0.963 374 F HN 0.244 nan 8.300 nan 0.000 0.491 375 F N 0.507 120.490 119.950 0.055 0.000 2.412 375 F HA 0.445 4.768 4.527 -0.339 0.000 0.348 375 F C 1.295 177.089 175.800 -0.010 0.000 1.102 375 F CA 0.160 58.108 58.000 -0.087 0.000 1.196 375 F CB 1.075 40.117 39.000 0.071 0.000 1.144 375 F HN 0.069 nan 8.300 nan 0.000 0.541 376 R N 1.645 122.220 120.500 0.125 0.000 2.553 376 R HA -0.148 3.989 4.340 -0.339 0.000 0.443 376 R C 0.120 176.505 176.300 0.141 0.000 0.395 376 R CA 1.298 57.476 56.100 0.129 0.000 1.402 376 R CB -1.825 28.574 30.300 0.165 0.000 1.991 376 R HN 0.816 nan 8.270 nan 0.000 0.288 377 I N -2.000 118.617 120.570 0.078 0.000 4.442 377 I HA 0.302 4.269 4.170 -0.339 0.000 0.331 377 I C 1.147 177.246 176.117 -0.031 0.000 1.364 377 I CA -0.027 61.357 61.300 0.140 0.000 1.207 377 I CB 0.489 38.633 38.000 0.240 0.000 1.298 377 I HN 0.182 nan 8.210 nan 0.000 0.463 378 K N -0.107 120.174 120.400 -0.197 0.000 2.365 378 K HA 0.138 4.254 4.320 -0.339 0.000 0.197 378 K C 0.129 176.629 176.600 -0.167 0.000 1.042 378 K CA 0.843 56.952 56.287 -0.297 0.000 0.987 378 K CB 0.050 32.182 32.500 -0.614 0.000 0.779 378 K HN 0.220 nan 8.250 nan 0.000 0.484 379 D N 1.149 121.494 120.400 -0.092 0.000 2.538 379 D HA 0.213 4.649 4.640 -0.339 0.000 0.231 379 D C -0.421 175.864 176.300 -0.025 0.000 1.229 379 D CA -0.114 53.852 54.000 -0.057 0.000 0.828 379 D CB 0.469 41.247 40.800 -0.037 0.000 1.035 379 D HN 0.152 nan 8.370 nan 0.000 0.495 380 L N 0.966 122.189 121.223 0.000 0.000 2.343 380 L HA 0.328 4.465 4.340 -0.339 0.000 0.275 380 L C 1.009 177.877 176.870 -0.004 0.000 1.056 380 L CA -0.656 54.208 54.840 0.039 0.000 0.804 380 L CB 1.422 43.571 42.059 0.150 0.000 1.203 380 L HN -0.091 nan 8.230 nan 0.000 0.440 381 T N -1.506 113.041 114.554 -0.010 0.000 2.913 381 T HA 0.189 4.336 4.350 -0.339 0.000 0.297 381 T C -1.973 172.665 174.700 -0.104 0.000 1.029 381 T CA -1.705 60.350 62.100 -0.075 0.000 1.104 381 T CB 1.098 69.941 68.868 -0.042 0.000 0.964 381 T HN 0.353 nan 8.240 nan 0.000 0.532 382 P HA -0.126 nan 4.420 nan 0.000 0.219 382 P C 0.928 178.020 177.300 -0.348 0.000 1.144 382 P CA 1.067 63.742 63.100 -0.708 0.000 0.806 382 P CB 0.085 30.888 31.700 -1.495 0.000 0.771 383 E N -1.465 118.729 120.200 -0.010 0.000 2.140 383 E HA 0.029 4.176 4.350 -0.339 0.000 0.191 383 E C 2.288 179.024 176.600 0.226 0.000 0.973 383 E CA 1.097 57.704 56.400 0.345 0.000 0.829 383 E CB -1.203 28.679 29.700 0.305 0.000 0.781 383 E HN 0.175 nan 8.360 nan 0.000 0.466 384 G N 0.197 109.079 108.800 0.136 0.000 2.421 384 G HA2 -0.244 3.513 3.960 -0.339 0.000 0.217 384 G HA3 -0.244 3.513 3.960 -0.339 0.000 0.217 384 G C 1.372 176.326 174.900 0.091 0.000 1.143 384 G CA 0.311 45.461 45.100 0.082 0.000 0.784 384 G HN 0.200 nan 8.290 nan 0.000 0.541 385 F N 1.502 121.491 119.950 0.066 0.000 2.051 385 F HA -0.117 4.206 4.527 -0.341 0.000 0.296 385 F C 2.745 178.595 175.800 0.084 0.000 1.122 385 F CA 1.586 59.655 58.000 0.115 0.000 1.201 385 F CB -0.400 38.776 39.000 0.293 0.000 0.978 385 F HN -0.002 nan 8.300 nan 0.000 0.472 386 V N 0.293 120.400 119.914 0.323 0.000 2.392 386 V HA -0.334 3.582 4.120 -0.339 0.000 0.249 386 V C 2.332 178.449 176.094 0.038 0.000 1.059 386 V CA 2.276 64.694 62.300 0.197 0.000 1.051 386 V CB -0.866 31.177 31.823 0.367 0.000 0.658 386 V HN 0.419 nan 8.190 nan 0.000 0.455 387 E N 0.094 120.317 120.200 0.037 0.000 2.051 387 E HA -0.262 3.884 4.350 -0.339 0.000 0.192 387 E C 2.474 178.985 176.600 -0.149 0.000 0.991 387 E CA 1.597 57.980 56.400 -0.028 0.000 0.799 387 E CB -0.098 29.599 29.700 -0.006 0.000 0.748 387 E HN 0.496 nan 8.360 nan 0.000 0.449 388 R N -1.441 118.867 120.500 -0.321 0.000 2.127 388 R HA -0.065 4.071 4.340 -0.339 0.000 0.217 388 R C 1.161 177.058 176.300 -0.671 0.000 1.074 388 R CA 1.075 56.835 56.100 -0.568 0.000 0.991 388 R CB 0.164 29.936 30.300 -0.879 0.000 0.895 388 R HN 0.238 nan 8.270 nan 0.000 0.450 389 Y N -0.953 119.116 120.300 -0.385 0.000 2.526 389 Y HA 0.246 4.594 4.550 -0.336 0.000 0.265 389 Y C 1.106 176.899 175.900 -0.179 0.000 1.092 389 Y CA -0.118 57.733 58.100 -0.415 0.000 1.277 389 Y CB 0.543 38.384 38.460 -1.032 0.000 1.228 389 Y HN -0.111 nan 8.280 nan 0.000 0.507 390 L N -0.023 121.177 121.223 -0.038 0.000 2.783 390 L HA 0.240 4.376 4.340 -0.339 0.000 0.236 390 L C 0.695 177.601 176.870 0.060 0.000 1.225 390 L CA -0.165 54.714 54.840 0.064 0.000 1.026 390 L CB -0.001 42.106 42.059 0.080 0.000 1.314 390 L HN -0.015 nan 8.230 nan 0.000 0.489 391 S N 0.716 116.438 115.700 0.035 0.000 2.498 391 S HA 0.313 4.580 4.470 -0.339 0.000 0.281 391 S C 1.389 176.013 174.600 0.039 0.000 1.265 391 S CA 0.637 58.853 58.200 0.027 0.000 1.071 391 S CB 0.389 63.592 63.200 0.005 0.000 0.894 391 S HN 0.728 nan 8.310 nan 0.000 0.491 392 G N 3.179 112.001 108.800 0.036 0.000 2.155 392 G HA2 -0.225 3.532 3.960 -0.339 0.000 0.257 392 G HA3 -0.225 3.532 3.960 -0.339 0.000 0.257 392 G C 0.087 175.013 174.900 0.043 0.000 0.983 392 G CA 0.163 45.283 45.100 0.034 0.000 0.676 392 G HN 1.011 nan 8.290 nan 0.000 0.528 393 V N 1.984 121.933 119.914 0.059 0.000 2.427 393 V HA 0.405 4.321 4.120 -0.339 0.000 0.268 393 V C 1.747 177.885 176.094 0.073 0.000 1.046 393 V CA 0.749 63.092 62.300 0.071 0.000 0.970 393 V CB 1.177 33.058 31.823 0.097 0.000 1.001 393 V HN 0.756 nan 8.190 nan 0.000 0.476 394 S N 4.327 120.067 115.700 0.067 0.000 2.395 394 S HA 0.252 4.518 4.470 -0.339 0.000 0.225 394 S C 0.767 175.432 174.600 0.107 0.000 1.027 394 S CA 0.520 58.765 58.200 0.075 0.000 0.965 394 S CB 0.202 63.440 63.200 0.064 0.000 0.812 394 S HN 1.079 nan 8.310 nan 0.000 0.482 395 A N 0.225 123.115 122.820 0.116 0.000 2.498 395 A HA 0.783 4.900 4.320 -0.339 0.000 0.298 395 A C -1.145 176.529 177.584 0.150 0.000 1.075 395 A CA -0.654 51.485 52.037 0.171 0.000 0.714 395 A CB 2.008 21.127 19.000 0.197 0.000 1.299 395 A HN 0.362 nan 8.150 nan 0.000 0.407 396 V N 0.848 120.883 119.914 0.202 0.000 2.876 396 V HA 0.634 4.550 4.120 -0.339 0.000 0.312 396 V C -0.901 175.304 176.094 0.186 0.000 1.085 396 V CA -0.466 61.930 62.300 0.161 0.000 0.945 396 V CB 2.164 34.087 31.823 0.165 0.000 1.017 396 V HN 0.780 nan 8.190 nan 0.000 0.428 397 V N 4.794 124.765 119.914 0.095 0.000 2.483 397 V HA 0.780 4.696 4.120 -0.339 0.000 0.297 397 V C -0.418 175.687 176.094 0.017 0.000 1.027 397 V CA -0.445 61.908 62.300 0.089 0.000 0.855 397 V CB 1.724 33.558 31.823 0.018 0.000 0.995 397 V HN 0.800 nan 8.190 nan 0.000 0.424 398 V N 1.876 121.806 119.914 0.026 0.000 3.182 398 V HA 1.047 4.963 4.120 -0.339 0.000 0.308 398 V C 0.337 176.447 176.094 0.027 0.000 1.240 398 V CA -0.298 61.946 62.300 -0.093 0.000 1.063 398 V CB 1.553 33.206 31.823 -0.284 0.000 1.076 398 V HN 0.882 nan 8.190 nan 0.000 0.446 399 G N 0.058 108.868 108.800 0.017 0.000 2.543 399 G HA2 0.511 4.268 3.960 -0.339 0.000 0.290 399 G HA3 0.511 4.268 3.960 -0.339 0.000 0.290 399 G C -0.276 174.707 174.900 0.139 0.000 1.310 399 G CA -0.928 44.229 45.100 0.095 0.000 1.025 399 G HN 0.757 nan 8.290 nan 0.000 0.502 400 R N 0.838 121.413 120.500 0.126 0.000 2.643 400 R HA 0.087 4.223 4.340 -0.339 0.000 0.270 400 R C 0.302 176.688 176.300 0.144 0.000 1.061 400 R CA 0.367 56.541 56.100 0.123 0.000 1.107 400 R CB 0.226 30.580 30.300 0.090 0.000 0.999 400 R HN 0.912 nan 8.270 nan 0.000 0.460 401 D N 1.169 121.649 120.400 0.133 0.000 2.886 401 D HA -0.272 4.164 4.640 -0.339 0.000 0.221 401 D C -0.865 175.535 176.300 0.167 0.000 1.227 401 D CA 0.644 54.713 54.000 0.115 0.000 0.746 401 D CB -1.445 39.396 40.800 0.068 0.000 0.935 401 D HN 0.346 nan 8.370 nan 0.000 0.399 402 F N 1.448 121.435 119.950 0.062 0.000 2.421 402 F HA 0.685 5.013 4.527 -0.332 0.000 0.337 402 F C 0.040 175.898 175.800 0.097 0.000 1.105 402 F CA -0.841 57.200 58.000 0.068 0.000 1.049 402 F CB 1.159 40.206 39.000 0.079 0.000 1.139 402 F HN 0.152 nan 8.300 nan 0.000 0.479 403 R N 5.651 125.758 120.500 -0.654 0.000 2.740 403 R HA 0.647 4.784 4.340 -0.339 0.000 0.273 403 R C -1.661 174.247 176.300 -0.654 0.000 0.998 403 R CA -0.811 54.872 56.100 -0.696 0.000 0.900 403 R CB 2.451 32.526 30.300 -0.375 0.000 1.223 403 R HN 0.776 nan 8.270 nan 0.000 0.466 404 F N -1.898 117.583 119.950 -0.781 0.000 2.715 404 F HA 0.780 5.105 4.527 -0.336 0.000 0.318 404 F C 0.363 175.843 175.800 -0.532 0.000 1.141 404 F CA -0.605 56.981 58.000 -0.691 0.000 0.950 404 F CB 0.803 39.201 39.000 -1.003 0.000 1.374 404 F HN 0.794 nan 8.300 nan 0.000 0.477 405 G N 1.152 109.762 108.800 -0.317 0.000 2.749 405 G HA2 -0.237 3.520 3.960 -0.339 0.000 0.242 405 G HA3 -0.237 3.520 3.960 -0.339 0.000 0.242 405 G C -0.393 174.349 174.900 -0.263 0.000 1.364 405 G CA -0.103 44.844 45.100 -0.256 0.000 0.888 405 G HN 1.196 nan 8.290 nan 0.000 0.566 406 K N 0.539 120.814 120.400 -0.209 0.000 2.611 406 K HA -0.111 4.006 4.320 -0.339 0.000 0.280 406 K C 0.981 177.461 176.600 -0.200 0.000 0.964 406 K CA 0.954 57.135 56.287 -0.177 0.000 1.029 406 K CB -0.224 32.187 32.500 -0.148 0.000 0.862 406 K HN 0.788 nan 8.250 nan 0.000 0.501 407 N N 2.483 121.095 118.700 -0.148 0.000 2.860 407 N HA -0.261 4.276 4.740 -0.339 0.000 0.284 407 N C -0.066 175.338 175.510 -0.177 0.000 0.991 407 N CA 0.809 53.779 53.050 -0.133 0.000 0.858 407 N CB -0.999 37.425 38.487 -0.105 0.000 0.933 407 N HN 0.752 nan 8.380 nan 0.000 0.593 408 A N -0.274 122.420 122.820 -0.210 0.000 2.529 408 A HA -0.273 3.844 4.320 -0.339 0.000 0.301 408 A C 1.212 178.593 177.584 -0.337 0.000 1.477 408 A CA 1.292 53.165 52.037 -0.273 0.000 0.841 408 A CB -1.600 17.288 19.000 -0.187 0.000 1.011 408 A HN 1.004 nan 8.150 nan 0.000 0.414 409 S N -0.994 114.470 115.700 -0.393 0.000 2.704 409 S HA 0.537 4.804 4.470 -0.339 0.000 0.241 409 S C 0.537 174.754 174.600 -0.638 0.000 1.264 409 S CA 0.186 58.148 58.200 -0.396 0.000 1.236 409 S CB 0.046 63.071 63.200 -0.292 0.000 0.928 409 S HN 1.784 nan 8.310 nan 0.000 0.492 410 G N 0.984 109.247 108.800 -0.895 0.000 2.563 410 G HA2 0.754 4.511 3.960 -0.339 0.000 0.302 410 G HA3 0.754 4.511 3.960 -0.339 0.000 0.302 410 G C -0.987 173.365 174.900 -0.913 0.000 1.301 410 G CA -1.079 43.110 45.100 -1.518 0.000 0.965 410 G HN 0.672 nan 8.290 nan 0.000 0.480 411 N N -1.670 116.851 118.700 -0.299 0.000 3.439 411 N HA 0.387 4.924 4.740 -0.339 0.000 0.285 411 N C 1.164 176.871 175.510 0.328 0.000 1.386 411 N CA -0.376 52.732 53.050 0.097 0.000 0.824 411 N CB 0.447 38.915 38.487 -0.031 0.000 1.632 411 N HN 0.761 nan 8.380 nan 0.000 0.421 412 A N 0.895 123.876 122.820 0.268 0.000 1.863 412 A HA -0.242 3.875 4.320 -0.339 0.000 0.218 412 A C 2.136 179.843 177.584 0.205 0.000 1.233 412 A CA 3.048 55.230 52.037 0.242 0.000 0.655 412 A CB -1.704 17.398 19.000 0.170 0.000 0.839 412 A HN 0.627 nan 8.150 nan 0.000 0.454 413 S N -1.174 114.615 115.700 0.149 0.000 2.368 413 S HA -0.246 4.021 4.470 -0.339 0.000 0.226 413 S C 1.696 176.374 174.600 0.130 0.000 1.044 413 S CA 1.830 60.096 58.200 0.109 0.000 1.062 413 S CB -0.698 62.550 63.200 0.080 0.000 0.931 413 S HN 0.583 nan 8.310 nan 0.000 0.440 414 F N 1.940 121.929 119.950 0.065 0.000 2.126 414 F HA -0.116 4.207 4.527 -0.340 0.000 0.299 414 F C 1.860 177.749 175.800 0.148 0.000 1.096 414 F CA 1.278 59.325 58.000 0.079 0.000 1.255 414 F CB -0.272 38.751 39.000 0.039 0.000 0.997 414 F HN 0.101 nan 8.300 nan 0.000 0.479 415 L N -0.278 121.183 121.223 0.397 0.000 2.093 415 L HA -0.144 3.992 4.340 -0.339 0.000 0.208 415 L C 2.446 179.393 176.870 0.128 0.000 1.085 415 L CA 1.168 56.197 54.840 0.316 0.000 0.755 415 L CB -0.590 41.685 42.059 0.360 0.000 0.904 415 L HN -0.008 nan 8.230 nan 0.000 0.435 416 R N 0.235 120.792 120.500 0.096 0.000 2.235 416 R HA -0.091 4.046 4.340 -0.339 0.000 0.213 416 R C 1.880 178.169 176.300 -0.018 0.000 1.059 416 R CA 0.711 56.834 56.100 0.040 0.000 0.997 416 R CB -0.060 30.264 30.300 0.039 0.000 0.884 416 R HN 0.366 nan 8.270 nan 0.000 0.462 417 K N 0.222 120.572 120.400 -0.083 0.000 2.418 417 K HA 0.035 4.152 4.320 -0.339 0.000 0.195 417 K C 0.956 177.463 176.600 -0.155 0.000 1.035 417 K CA 0.578 56.779 56.287 -0.144 0.000 1.003 417 K CB 0.409 32.758 32.500 -0.251 0.000 0.793 417 K HN -0.040 nan 8.250 nan 0.000 0.494 418 K N 0.116 120.439 120.400 -0.129 0.000 2.514 418 K HA 0.137 4.253 4.320 -0.339 0.000 0.207 418 K C 0.275 176.868 176.600 -0.011 0.000 1.035 418 K CA 0.295 56.535 56.287 -0.079 0.000 1.113 418 K CB 1.332 33.794 32.500 -0.063 0.000 0.846 418 K HN 0.282 nan 8.250 nan 0.000 0.491 419 G N 1.300 110.097 108.800 -0.005 0.000 2.182 419 G HA2 -0.215 3.541 3.960 -0.339 0.000 0.248 419 G HA3 -0.215 3.541 3.960 -0.339 0.000 0.248 419 G C -0.158 174.767 174.900 0.043 0.000 1.042 419 G CA -0.096 45.014 45.100 0.016 0.000 0.775 419 G HN 0.128 nan 8.290 nan 0.000 0.501 420 V N 0.723 120.672 119.914 0.058 0.000 2.357 420 V HA 0.349 4.266 4.120 -0.339 0.000 0.284 420 V C 0.611 176.762 176.094 0.094 0.000 1.018 420 V CA -0.949 61.406 62.300 0.093 0.000 0.841 420 V CB 1.578 33.479 31.823 0.130 0.000 0.991 420 V HN 0.429 nan 8.190 nan 0.000 0.437 421 E N 3.031 123.293 120.200 0.102 0.000 2.384 421 E HA 0.330 4.477 4.350 -0.339 0.000 0.266 421 E C -0.933 175.744 176.600 0.128 0.000 1.012 421 E CA -0.089 56.361 56.400 0.082 0.000 0.901 421 E CB 1.611 31.392 29.700 0.135 0.000 0.967 421 E HN 0.427 nan 8.360 nan 0.000 0.435 422 V N 4.163 124.101 119.914 0.041 0.000 2.531 422 V HA 0.209 4.126 4.120 -0.339 0.000 0.301 422 V C -1.199 174.903 176.094 0.013 0.000 1.034 422 V CA -0.765 61.605 62.300 0.117 0.000 0.865 422 V CB 0.847 32.752 31.823 0.136 0.000 0.995 422 V HN 0.573 nan 8.190 nan 0.000 0.424 423 Y N 2.618 122.964 120.300 0.077 0.000 2.369 423 Y HA 0.443 4.794 4.550 -0.332 0.000 0.337 423 Y C 0.669 176.610 175.900 0.068 0.000 0.961 423 Y CA -0.451 57.688 58.100 0.064 0.000 1.186 423 Y CB 1.291 39.784 38.460 0.054 0.000 1.139 423 Y HN 0.595 nan 8.280 nan 0.000 0.494 424 E N 4.142 124.440 120.200 0.163 0.000 2.227 424 E HA 0.344 4.490 4.350 -0.339 0.000 0.282 424 E C -0.808 175.871 176.600 0.132 0.000 1.015 424 E CA -0.684 55.800 56.400 0.140 0.000 0.823 424 E CB 1.365 31.133 29.700 0.113 0.000 1.081 424 E HN 0.378 nan 8.360 nan 0.000 0.396 425 I N 3.292 123.935 120.570 0.121 0.000 2.339 425 I HA 0.116 4.082 4.170 -0.339 0.000 0.290 425 I C 0.578 176.749 176.117 0.090 0.000 0.994 425 I CA -0.848 60.515 61.300 0.106 0.000 1.191 425 I CB 0.875 38.936 38.000 0.101 0.000 1.343 425 I HN 0.390 nan 8.210 nan 0.000 0.458 426 E N 3.900 124.146 120.200 0.076 0.000 2.502 426 E HA -0.052 4.094 4.350 -0.339 0.000 0.261 426 E C -0.454 176.183 176.600 0.062 0.000 0.974 426 E CA 0.147 56.584 56.400 0.062 0.000 0.936 426 E CB 0.695 30.425 29.700 0.051 0.000 0.926 426 E HN 0.382 nan 8.360 nan 0.000 0.459 427 D N 0.724 121.157 120.400 0.056 0.000 2.362 427 D HA 0.072 4.508 4.640 -0.339 0.000 0.238 427 D C -0.502 175.818 176.300 0.034 0.000 1.212 427 D CA -0.040 53.989 54.000 0.048 0.000 0.902 427 D CB 0.798 41.620 40.800 0.037 0.000 1.180 427 D HN -0.020 nan 8.370 nan 0.000 0.445 428 V N 1.931 121.857 119.914 0.020 0.000 2.427 428 V HA 0.282 4.199 4.120 -0.339 0.000 0.286 428 V C -0.092 176.006 176.094 0.006 0.000 1.034 428 V CA -0.702 61.606 62.300 0.013 0.000 0.893 428 V CB 1.790 33.621 31.823 0.014 0.000 0.982 428 V HN 0.232 nan 8.190 nan 0.000 0.452 429 V N 5.820 125.743 119.914 0.015 0.000 2.427 429 V HA 0.534 4.450 4.120 -0.339 0.000 0.286 429 V C -0.196 175.914 176.094 0.027 0.000 1.034 429 V CA -0.437 61.878 62.300 0.025 0.000 0.893 429 V CB 1.720 33.554 31.823 0.020 0.000 0.982 429 V HN 0.572 nan 8.190 nan 0.000 0.452 430 V N 4.490 124.444 119.914 0.066 0.000 2.623 430 V HA 0.385 4.302 4.120 -0.339 0.000 0.304 430 V C 0.014 176.147 176.094 0.066 0.000 1.054 430 V CA -0.491 61.819 62.300 0.015 0.000 0.882 430 V CB 1.535 33.305 31.823 -0.087 0.000 1.002 430 V HN 1.016 nan 8.190 nan 0.000 0.424 431 Q N 3.163 122.962 119.800 -0.001 0.000 2.475 431 Q HA -0.237 3.900 4.340 -0.339 0.000 0.280 431 Q C 1.148 177.182 176.000 0.056 0.000 1.234 431 Q CA 0.908 56.726 55.803 0.025 0.000 0.873 431 Q CB -1.309 27.454 28.738 0.041 0.000 1.256 431 Q HN 1.687 nan 8.270 nan 0.000 0.475 432 G N -0.480 108.344 108.800 0.041 0.000 2.179 432 G HA2 -0.351 3.406 3.960 -0.339 0.000 0.257 432 G HA3 -0.351 3.406 3.960 -0.339 0.000 0.257 432 G C -0.063 174.862 174.900 0.042 0.000 1.010 432 G CA 0.971 46.092 45.100 0.034 0.000 0.736 432 G HN 0.312 nan 8.290 nan 0.000 0.513 433 K N -0.878 119.563 120.400 0.070 0.000 2.435 433 K HA 0.585 4.701 4.320 -0.339 0.000 0.251 433 K C 0.275 176.898 176.600 0.038 0.000 0.954 433 K CA -1.047 55.269 56.287 0.047 0.000 0.820 433 K CB 1.605 34.133 32.500 0.048 0.000 1.292 433 K HN 0.149 nan 8.250 nan 0.000 0.436 434 R N 1.112 121.605 120.500 -0.012 0.000 2.298 434 R HA 0.184 4.321 4.340 -0.339 0.000 0.310 434 R C -0.476 175.770 176.300 -0.089 0.000 1.068 434 R CA -0.479 55.602 56.100 -0.031 0.000 0.957 434 R CB 0.657 30.939 30.300 -0.029 0.000 1.003 434 R HN 0.257 nan 8.270 nan 0.000 0.454 435 V N 3.465 123.313 119.914 -0.109 0.000 2.521 435 V HA 0.111 4.028 4.120 -0.339 0.000 0.286 435 V C 0.430 176.274 176.094 -0.417 0.000 1.034 435 V CA 0.241 62.383 62.300 -0.264 0.000 1.045 435 V CB 0.649 32.273 31.823 -0.331 0.000 0.974 435 V HN 0.969 nan 8.190 nan 0.000 0.480 436 S N 2.475 117.953 115.700 -0.370 0.000 2.579 436 S HA 0.386 4.652 4.470 -0.339 0.000 0.272 436 S C 0.569 175.146 174.600 -0.039 0.000 1.141 436 S CA -0.155 57.952 58.200 -0.156 0.000 0.843 436 S CB 1.871 65.032 63.200 -0.064 0.000 1.122 436 S HN 0.435 nan 8.310 nan 0.000 0.468 437 S N 1.522 117.322 115.700 0.167 0.000 2.399 437 S HA -0.074 4.193 4.470 -0.339 0.000 0.231 437 S C 1.883 176.508 174.600 0.042 0.000 1.022 437 S CA 1.618 59.929 58.200 0.185 0.000 0.983 437 S CB -0.580 62.769 63.200 0.249 0.000 0.803 437 S HN 0.704 nan 8.310 nan 0.000 0.480 438 S N 1.807 117.511 115.700 0.006 0.000 2.356 438 S HA -0.032 4.235 4.470 -0.339 0.000 0.223 438 S C 1.811 176.345 174.600 -0.110 0.000 1.032 438 S CA 0.931 59.098 58.200 -0.055 0.000 1.005 438 S CB -0.509 62.669 63.200 -0.036 0.000 0.867 438 S HN 0.369 nan 8.310 nan 0.000 0.449 439 L N 1.435 122.567 121.223 -0.152 0.000 1.990 439 L HA -0.160 3.977 4.340 -0.339 0.000 0.213 439 L C 2.068 178.794 176.870 -0.241 0.000 1.072 439 L CA 1.604 56.292 54.840 -0.252 0.000 0.755 439 L CB -0.359 41.449 42.059 -0.419 0.000 0.889 439 L HN 0.318 nan 8.230 nan 0.000 0.432 440 I N -1.110 119.350 120.570 -0.184 0.000 2.315 440 I HA -0.282 3.684 4.170 -0.339 0.000 0.248 440 I C 2.617 178.661 176.117 -0.122 0.000 1.117 440 I CA 1.061 62.297 61.300 -0.107 0.000 1.404 440 I CB -0.449 37.558 38.000 0.012 0.000 1.071 440 I HN 0.226 nan 8.210 nan 0.000 0.419 441 R N 0.620 121.052 120.500 -0.114 0.000 2.091 441 R HA -0.193 3.943 4.340 -0.339 0.000 0.238 441 R C 2.129 178.334 176.300 -0.158 0.000 1.136 441 R CA 1.753 57.764 56.100 -0.148 0.000 0.959 441 R CB -0.681 29.516 30.300 -0.172 0.000 0.856 441 R HN 0.534 nan 8.270 nan 0.000 0.437 442 N N 0.778 119.393 118.700 -0.142 0.000 2.106 442 N HA -0.112 4.425 4.740 -0.339 0.000 0.188 442 N C 1.936 177.379 175.510 -0.113 0.000 1.029 442 N CA 0.695 53.671 53.050 -0.122 0.000 0.848 442 N CB 0.079 38.497 38.487 -0.114 0.000 1.007 442 N HN 0.114 nan 8.380 nan 0.000 0.423 443 L N 0.748 121.900 121.223 -0.118 0.000 2.079 443 L HA -0.170 3.967 4.340 -0.339 0.000 0.210 443 L C 2.417 179.226 176.870 -0.102 0.000 1.081 443 L CA 0.827 55.616 54.840 -0.085 0.000 0.752 443 L CB -0.462 41.566 42.059 -0.052 0.000 0.896 443 L HN 0.085 nan 8.230 nan 0.000 0.433 444 V N -0.338 119.466 119.914 -0.183 0.000 2.261 444 V HA -0.334 3.583 4.120 -0.339 0.000 0.246 444 V C 2.452 178.466 176.094 -0.133 0.000 1.047 444 V CA 1.898 64.027 62.300 -0.284 0.000 1.015 444 V CB -0.556 30.956 31.823 -0.518 0.000 0.642 444 V HN 0.512 nan 8.190 nan 0.000 0.446 445 Q N -0.499 119.238 119.800 -0.105 0.000 2.170 445 Q HA -0.221 3.915 4.340 -0.339 0.000 0.203 445 Q C 2.114 178.104 176.000 -0.017 0.000 0.976 445 Q CA 1.564 57.342 55.803 -0.042 0.000 0.858 445 Q CB -0.155 28.549 28.738 -0.056 0.000 0.907 445 Q HN 0.708 nan 8.270 nan 0.000 0.433 446 E N -0.814 119.358 120.200 -0.047 0.000 2.358 446 E HA -0.025 4.122 4.350 -0.339 0.000 0.195 446 E C 1.009 177.557 176.600 -0.086 0.000 1.010 446 E CA 0.400 56.761 56.400 -0.066 0.000 0.856 446 E CB 0.206 29.858 29.700 -0.079 0.000 0.795 446 E HN 0.521 nan 8.360 nan 0.000 0.504 447 G N 1.933 110.737 108.800 0.006 0.000 2.176 447 G HA2 -0.339 3.418 3.960 -0.339 0.000 0.253 447 G HA3 -0.339 3.418 3.960 -0.339 0.000 0.253 447 G C 0.466 175.401 174.900 0.059 0.000 0.979 447 G CA 0.027 45.197 45.100 0.117 0.000 0.641 447 G HN 0.187 nan 8.290 nan 0.000 0.530 448 R N 1.128 121.622 120.500 -0.010 0.000 4.860 448 R HA 0.330 4.466 4.340 -0.339 0.000 0.191 448 R C 2.256 178.620 176.300 0.108 0.000 1.936 448 R CA 0.296 56.407 56.100 0.018 0.000 1.609 448 R CB -0.166 30.128 30.300 -0.010 0.000 1.392 448 R HN 0.625 nan 8.270 nan 0.000 0.844 449 V N -2.351 117.684 119.914 0.201 0.000 2.407 449 V HA -0.259 3.658 4.120 -0.339 0.000 0.248 449 V C 1.581 177.836 176.094 0.268 0.000 1.055 449 V CA 1.489 63.943 62.300 0.256 0.000 1.049 449 V CB -0.265 31.779 31.823 0.368 0.000 0.662 449 V HN 0.371 nan 8.190 nan 0.000 0.455 450 E N 0.808 121.148 120.200 0.235 0.000 2.171 450 E HA -0.227 3.919 4.350 -0.339 0.000 0.197 450 E C 2.083 178.794 176.600 0.185 0.000 0.997 450 E CA 1.877 58.413 56.400 0.226 0.000 0.810 450 E CB -0.258 29.542 29.700 0.166 0.000 0.738 450 E HN 0.787 nan 8.360 nan 0.000 0.467 451 E N -0.130 120.162 120.200 0.153 0.000 2.489 451 E HA 0.023 4.170 4.350 -0.339 0.000 0.193 451 E C 1.550 178.258 176.600 0.179 0.000 1.057 451 E CA -0.012 56.469 56.400 0.134 0.000 0.866 451 E CB 0.208 29.990 29.700 0.137 0.000 0.916 451 E HN 0.303 nan 8.360 nan 0.000 0.500 452 I N 1.233 121.924 120.570 0.203 0.000 2.286 452 I HA -0.131 3.836 4.170 -0.339 0.000 0.245 452 I C -0.824 175.395 176.117 0.170 0.000 1.104 452 I CA 0.740 62.179 61.300 0.231 0.000 1.397 452 I CB -0.996 37.145 38.000 0.234 0.000 1.072 452 I HN 0.034 nan 8.210 nan 0.000 0.417 453 P HA -0.164 nan 4.420 nan 0.000 0.221 453 P C 1.340 178.584 177.300 -0.095 0.000 1.145 453 P CA 1.390 64.457 63.100 -0.055 0.000 0.795 453 P CB -0.010 31.552 31.700 -0.229 0.000 0.775 454 A N -2.212 120.506 122.820 -0.170 0.000 2.015 454 A HA -0.161 3.955 4.320 -0.339 0.000 0.219 454 A C 1.487 178.829 177.584 -0.403 0.000 1.163 454 A CA 1.367 53.196 52.037 -0.346 0.000 0.646 454 A CB -1.255 17.419 19.000 -0.543 0.000 0.806 454 A HN 0.188 nan 8.150 nan 0.000 0.448 455 Y N -2.234 118.053 120.300 -0.021 0.000 2.506 455 Y HA 0.213 4.558 4.550 -0.341 0.000 0.287 455 Y C 1.979 177.875 175.900 -0.006 0.000 1.147 455 Y CA 0.321 58.392 58.100 -0.049 0.000 1.241 455 Y CB -0.470 37.948 38.460 -0.070 0.000 1.279 455 Y HN 0.226 nan 8.280 nan 0.000 0.527 456 L N 0.045 121.401 121.223 0.222 0.000 2.072 456 L HA 0.180 4.317 4.340 -0.339 0.000 0.205 456 L C 1.787 178.746 176.870 0.148 0.000 1.079 456 L CA 2.293 57.262 54.840 0.214 0.000 0.752 456 L CB -0.826 41.363 42.059 0.217 0.000 0.906 456 L HN 0.468 nan 8.230 nan 0.000 0.436 457 G N -0.707 108.134 108.800 0.068 0.000 2.159 457 G HA2 -0.232 3.525 3.960 -0.339 0.000 0.227 457 G HA3 -0.232 3.525 3.960 -0.339 0.000 0.227 457 G C 0.375 175.261 174.900 -0.022 0.000 0.986 457 G CA 0.252 45.364 45.100 0.020 0.000 0.651 457 G HN 0.708 nan 8.290 nan 0.000 0.523 458 R N -2.114 118.369 120.500 -0.028 0.000 2.752 458 R HA 0.574 4.711 4.340 -0.339 0.000 0.277 458 R C -0.833 175.445 176.300 -0.037 0.000 1.024 458 R CA -1.171 54.880 56.100 -0.081 0.000 0.866 458 R CB 0.403 30.706 30.300 0.004 0.000 1.278 458 R HN 0.134 nan 8.270 nan 0.000 0.473 459 Y N 0.356 120.715 120.300 0.097 0.000 2.299 459 Y HA 0.281 4.628 4.550 -0.338 0.000 0.335 459 Y C 0.609 176.606 175.900 0.161 0.000 1.287 459 Y CA -0.224 57.959 58.100 0.139 0.000 1.424 459 Y CB 0.295 38.830 38.460 0.126 0.000 1.326 459 Y HN 0.436 nan 8.280 nan 0.000 0.567 460 F N 1.692 121.793 119.950 0.251 0.000 2.429 460 F HA 0.305 4.629 4.527 -0.338 0.000 0.348 460 F C -0.305 175.549 175.800 0.089 0.000 1.109 460 F CA -0.781 57.301 58.000 0.138 0.000 1.232 460 F CB 0.352 39.425 39.000 0.121 0.000 1.157 460 F HN 0.520 nan 8.300 nan 0.000 0.564 461 E N 4.659 124.348 120.200 -0.852 0.000 2.263 461 E HA 0.516 4.663 4.350 -0.339 0.000 0.264 461 E C -1.240 174.811 176.600 -0.916 0.000 0.923 461 E CA -0.876 55.110 56.400 -0.690 0.000 0.802 461 E CB 2.106 31.587 29.700 -0.364 0.000 1.228 461 E HN 0.377 nan 8.360 nan 0.000 0.417 462 I N 2.531 122.788 120.570 -0.522 0.000 2.476 462 I HA 0.242 4.209 4.170 -0.339 0.000 0.281 462 I C -0.299 175.650 176.117 -0.279 0.000 1.040 462 I CA -0.264 60.780 61.300 -0.427 0.000 1.094 462 I CB 1.188 38.980 38.000 -0.346 0.000 1.219 462 I HN 0.552 nan 8.210 nan 0.000 0.450 463 E N 3.431 123.486 120.200 -0.241 0.000 2.239 463 E HA 0.860 5.007 4.350 -0.339 0.000 0.261 463 E C 0.031 176.552 176.600 -0.132 0.000 1.016 463 E CA -0.853 55.447 56.400 -0.167 0.000 0.882 463 E CB 2.698 32.310 29.700 -0.145 0.000 1.190 463 E HN 0.749 nan 8.360 nan 0.000 0.415 464 G N 0.039 108.783 108.800 -0.094 0.000 2.356 464 G HA2 0.155 3.911 3.960 -0.339 0.000 0.300 464 G HA3 0.155 3.911 3.960 -0.339 0.000 0.300 464 G C -1.625 173.246 174.900 -0.048 0.000 1.331 464 G CA -0.996 44.064 45.100 -0.066 0.000 0.905 464 G HN 0.240 nan 8.290 nan 0.000 0.587 465 I N 0.394 120.943 120.570 -0.036 0.000 2.437 465 I HA 0.482 4.448 4.170 -0.339 0.000 0.298 465 I C 0.720 176.833 176.117 -0.007 0.000 0.984 465 I CA -1.024 60.254 61.300 -0.037 0.000 1.214 465 I CB 1.300 39.267 38.000 -0.054 0.000 1.365 465 I HN 0.275 nan 8.210 nan 0.000 0.469 466 V N 6.245 126.161 119.914 0.004 0.000 2.488 466 V HA 0.212 4.129 4.120 -0.339 0.000 0.277 466 V C 0.271 176.460 176.094 0.159 0.000 1.046 466 V CA 0.357 62.703 62.300 0.076 0.000 0.986 466 V CB -0.084 31.791 31.823 0.087 0.000 0.989 466 V HN 0.930 nan 8.190 nan 0.000 0.475 480 T N -1.203 113.501 114.554 0.250 0.000 0.541 480 T HA 0.282 4.429 4.350 -0.339 0.000 0.774 480 T C -0.677 174.104 174.700 0.135 0.000 0.992 480 T CA -0.046 62.179 62.100 0.208 0.000 4.077 480 T CB -1.629 67.354 68.868 0.192 0.000 2.303 480 T HN 1.345 nan 8.240 nan 0.000 0.398 481 A N 1.993 124.890 122.820 0.127 0.000 2.414 481 A HA 0.673 4.790 4.320 -0.339 0.000 0.286 481 A C -0.265 177.391 177.584 0.120 0.000 1.073 481 A CA -0.806 51.295 52.037 0.108 0.000 0.727 481 A CB 1.049 20.106 19.000 0.095 0.000 1.215 481 A HN 0.833 nan 8.150 nan 0.000 0.430 482 N N 3.068 121.848 118.700 0.133 0.000 2.408 482 N HA 0.269 4.806 4.740 -0.339 0.000 0.257 482 N C -0.548 175.055 175.510 0.154 0.000 1.064 482 N CA -0.203 52.944 53.050 0.160 0.000 0.952 482 N CB 1.354 39.954 38.487 0.188 0.000 1.093 482 N HN 0.475 nan 8.380 nan 0.000 0.490 483 I N 1.587 122.246 120.570 0.147 0.000 2.342 483 I HA 0.074 4.041 4.170 -0.339 0.000 0.291 483 I C 0.566 176.732 176.117 0.081 0.000 1.010 483 I CA -0.461 60.897 61.300 0.097 0.000 1.308 483 I CB 0.666 38.703 38.000 0.061 0.000 1.400 483 I HN 0.365 nan 8.210 nan 0.000 0.488 484 D N 6.316 126.741 120.400 0.041 0.000 2.359 484 D HA 0.216 4.653 4.640 -0.339 0.000 0.230 484 D C 0.920 177.212 176.300 -0.015 0.000 1.118 484 D CA -0.359 53.655 54.000 0.023 0.000 0.844 484 D CB 0.802 41.609 40.800 0.012 0.000 1.059 484 D HN 0.368 nan 8.370 nan 0.000 0.493 485 R N 2.389 122.871 120.500 -0.030 0.000 2.299 485 R HA 0.326 4.463 4.340 -0.339 0.000 0.197 485 R C 1.178 177.461 176.300 -0.028 0.000 0.971 485 R CA 0.366 56.426 56.100 -0.066 0.000 1.030 485 R CB 0.109 30.334 30.300 -0.126 0.000 0.932 485 R HN 0.645 nan 8.270 nan 0.000 0.477 486 G N 0.252 109.051 108.800 -0.003 0.000 2.483 486 G HA2 -0.210 3.547 3.960 -0.339 0.000 0.521 486 G HA3 -0.210 3.547 3.960 -0.339 0.000 0.521 486 G C -0.318 174.603 174.900 0.035 0.000 1.278 486 G CA -0.419 44.690 45.100 0.014 0.000 0.965 486 G HN 0.113 nan 8.290 nan 0.000 0.504 487 N N 0.420 119.152 118.700 0.053 0.000 2.368 487 N HA 0.052 4.588 4.740 -0.339 0.000 0.178 487 N C 1.022 176.590 175.510 0.096 0.000 1.021 487 N CA 1.090 54.181 53.050 0.069 0.000 0.875 487 N CB -0.117 38.414 38.487 0.075 0.000 1.020 487 N HN 0.762 nan 8.380 nan 0.000 0.433 488 E N 1.372 121.648 120.200 0.128 0.000 2.521 488 E HA -0.076 4.070 4.350 -0.339 0.000 0.269 488 E C -0.008 176.691 176.600 0.166 0.000 1.182 488 E CA 0.537 57.051 56.400 0.191 0.000 1.053 488 E CB 0.438 30.269 29.700 0.217 0.000 1.013 488 E HN -0.046 nan 8.360 nan 0.000 0.470 489 K N 1.910 122.441 120.400 0.218 0.000 2.284 489 K HA 0.285 4.402 4.320 -0.339 0.000 0.287 489 K C -0.497 176.204 176.600 0.169 0.000 1.081 489 K CA 0.029 56.368 56.287 0.086 0.000 0.910 489 K CB 0.130 32.519 32.500 -0.185 0.000 1.088 489 K HN 0.343 nan 8.250 nan 0.000 0.478 490 L N 2.583 123.874 121.223 0.114 0.000 2.322 490 L HA 0.318 4.455 4.340 -0.339 0.000 0.281 490 L C 0.453 177.374 176.870 0.085 0.000 1.014 490 L CA -1.276 53.633 54.840 0.115 0.000 0.815 490 L CB 1.964 44.075 42.059 0.086 0.000 1.247 490 L HN 0.223 nan 8.230 nan 0.000 0.421 491 V N 3.247 123.199 119.914 0.063 0.000 2.814 491 V HA -0.051 3.866 4.120 -0.339 0.000 0.307 491 V C -0.123 176.024 176.094 0.088 0.000 1.089 491 V CA 0.601 62.909 62.300 0.012 0.000 1.212 491 V CB 0.808 32.603 31.823 -0.046 0.000 0.912 491 V HN 0.687 nan 8.190 nan 0.000 0.497 492 D N 4.809 125.261 120.400 0.088 0.000 2.198 492 D HA 0.410 4.846 4.640 -0.339 0.000 0.247 492 D C -0.225 176.163 176.300 0.147 0.000 1.010 492 D CA -0.257 53.861 54.000 0.196 0.000 0.880 492 D CB 1.963 42.880 40.800 0.196 0.000 1.209 492 D HN 0.484 nan 8.370 nan 0.000 0.451 493 L N 1.496 122.861 121.223 0.237 0.000 2.397 493 L HA 0.151 4.288 4.340 -0.339 0.000 0.271 493 L C 1.074 178.072 176.870 0.214 0.000 1.148 493 L CA -0.346 54.594 54.840 0.167 0.000 0.825 493 L CB 0.632 42.760 42.059 0.114 0.000 1.117 493 L HN 0.194 nan 8.230 nan 0.000 0.456 494 K N 4.504 125.054 120.400 0.251 0.000 2.530 494 K HA -0.035 4.082 4.320 -0.339 0.000 0.280 494 K C 0.138 176.943 176.600 0.341 0.000 1.004 494 K CA -0.251 56.182 56.287 0.244 0.000 1.071 494 K CB 0.487 33.115 32.500 0.214 0.000 0.876 494 K HN 0.592 nan 8.250 nan 0.000 0.487 495 R N 2.306 122.931 120.500 0.208 0.000 2.811 495 R HA 0.318 4.455 4.340 -0.339 0.000 0.265 495 R C 0.393 176.810 176.300 0.195 0.000 1.026 495 R CA -0.009 56.192 56.100 0.168 0.000 1.142 495 R CB 0.280 30.627 30.300 0.078 0.000 1.027 495 R HN 0.821 nan 8.270 nan 0.000 0.465 496 G N -0.248 108.617 108.800 0.108 0.000 2.320 496 G HA2 0.156 3.913 3.960 -0.339 0.000 0.274 496 G HA3 0.156 3.913 3.960 -0.339 0.000 0.274 496 G C -1.591 173.256 174.900 -0.088 0.000 1.324 496 G CA -0.464 44.588 45.100 -0.080 0.000 0.957 496 G HN 0.584 nan 8.290 nan 0.000 0.481 497 V N 0.616 120.325 119.914 -0.341 0.000 2.495 497 V HA 0.738 4.655 4.120 -0.339 0.000 0.298 497 V C -0.775 175.119 176.094 -0.334 0.000 1.031 497 V CA -0.595 61.606 62.300 -0.164 0.000 0.871 497 V CB 0.996 32.744 31.823 -0.125 0.000 0.988 497 V HN 0.688 nan 8.190 nan 0.000 0.432 498 Y N 3.118 123.359 120.300 -0.098 0.000 2.598 498 Y HA 0.697 5.045 4.550 -0.338 0.000 0.340 498 Y C -0.232 175.681 175.900 0.021 0.000 1.038 498 Y CA -1.157 56.921 58.100 -0.038 0.000 1.100 498 Y CB 2.080 40.581 38.460 0.068 0.000 1.281 498 Y HN 0.536 nan 8.280 nan 0.000 0.488 499 L N 3.557 124.906 121.223 0.209 0.000 2.275 499 L HA 0.714 4.851 4.340 -0.339 0.000 0.288 499 L C -0.655 176.320 176.870 0.175 0.000 1.046 499 L CA -0.482 54.450 54.840 0.154 0.000 0.805 499 L CB 0.717 42.831 42.059 0.092 0.000 1.193 499 L HN 0.476 nan 8.230 nan 0.000 0.426 500 V N 2.642 122.661 119.914 0.174 0.000 3.074 500 V HA 0.687 4.604 4.120 -0.339 0.000 0.314 500 V C -0.596 175.574 176.094 0.127 0.000 1.117 500 V CA -1.068 61.309 62.300 0.127 0.000 1.014 500 V CB 1.875 33.752 31.823 0.090 0.000 1.057 500 V HN 0.847 nan 8.190 nan 0.000 0.438 501 R N 1.542 122.043 120.500 0.003 0.000 2.310 501 R HA 0.678 4.815 4.340 -0.339 0.000 0.316 501 R C -1.350 174.878 176.300 -0.120 0.000 1.004 501 R CA -0.430 55.552 56.100 -0.197 0.000 0.900 501 R CB 1.456 31.603 30.300 -0.255 0.000 1.152 501 R HN 0.799 nan 8.270 nan 0.000 0.513 502 V N 4.572 124.380 119.914 -0.177 0.000 2.530 502 V HA 0.135 4.052 4.120 -0.339 0.000 0.282 502 V C 0.353 176.335 176.094 -0.186 0.000 1.048 502 V CA -0.175 62.051 62.300 -0.123 0.000 0.997 502 V CB 1.096 32.811 31.823 -0.181 0.000 0.987 502 V HN 0.712 nan 8.190 nan 0.000 0.477 503 H N 5.405 124.365 119.070 -0.183 0.000 2.661 503 H HA 0.410 4.763 4.556 -0.338 0.000 0.290 503 H C -0.344 174.885 175.328 -0.165 0.000 1.082 503 H CA -0.521 55.429 56.048 -0.164 0.000 1.234 503 H CB 1.127 30.814 29.762 -0.126 0.000 1.387 503 H HN 0.475 nan 8.280 nan 0.000 0.476 504 L N 4.338 125.483 121.223 -0.131 0.000 2.466 504 L HA 0.122 4.258 4.340 -0.339 0.000 0.257 504 L C -1.062 175.773 176.870 -0.060 0.000 1.189 504 L CA -1.788 52.965 54.840 -0.146 0.000 0.813 504 L CB 0.409 42.321 42.059 -0.244 0.000 1.118 504 L HN 0.354 nan 8.230 nan 0.000 0.471 505 P HA -0.145 nan 4.420 nan 0.000 0.220 505 P C 0.442 177.741 177.300 -0.002 0.000 1.148 505 P CA 0.932 64.026 63.100 -0.010 0.000 0.803 505 P CB -0.002 31.700 31.700 0.004 0.000 0.782 506 D N -2.037 118.365 120.400 0.004 0.000 2.349 506 D HA 0.095 4.531 4.640 -0.339 0.000 0.224 506 D C 1.415 177.712 176.300 -0.004 0.000 1.029 506 D CA 0.625 54.631 54.000 0.011 0.000 0.879 506 D CB -0.927 39.893 40.800 0.034 0.000 0.906 506 D HN 0.205 nan 8.370 nan 0.000 0.528 507 G N -0.477 108.313 108.800 -0.018 0.000 2.175 507 G HA2 -0.261 3.495 3.960 -0.339 0.000 0.244 507 G HA3 -0.261 3.495 3.960 -0.339 0.000 0.244 507 G C 0.300 175.168 174.900 -0.054 0.000 0.982 507 G CA 0.027 45.112 45.100 -0.025 0.000 0.641 507 G HN 0.318 nan 8.290 nan 0.000 0.527 508 K N 0.113 120.474 120.400 -0.065 0.000 2.107 508 K HA 0.657 4.773 4.320 -0.339 0.000 0.251 508 K C -0.043 176.445 176.600 -0.186 0.000 1.012 508 K CA -0.205 56.025 56.287 -0.095 0.000 0.920 508 K CB 0.906 33.374 32.500 -0.053 0.000 1.033 508 K HN 0.130 nan 8.250 nan 0.000 0.478 509 K N 1.552 121.816 120.400 -0.227 0.000 2.502 509 K HA 0.313 4.430 4.320 -0.339 0.000 0.254 509 K C -0.489 175.909 176.600 -0.337 0.000 0.947 509 K CA -0.527 55.539 56.287 -0.367 0.000 0.834 509 K CB 1.329 33.560 32.500 -0.449 0.000 1.112 509 K HN 0.210 nan 8.250 nan 0.000 0.427 510 K N 1.706 121.891 120.400 -0.357 0.000 2.313 510 K HA 0.534 4.650 4.320 -0.339 0.000 0.235 510 K C -0.587 175.797 176.600 -0.361 0.000 1.035 510 K CA -0.761 55.367 56.287 -0.266 0.000 0.868 510 K CB 0.960 33.341 32.500 -0.199 0.000 1.232 510 K HN 0.279 nan 8.250 nan 0.000 0.459 511 F N -0.772 119.124 119.950 -0.090 0.000 2.523 511 F HA 0.642 4.967 4.527 -0.337 0.000 0.329 511 F C 0.773 176.535 175.800 -0.065 0.000 1.061 511 F CA -0.149 57.813 58.000 -0.063 0.000 0.967 511 F CB 2.298 41.278 39.000 -0.033 0.000 1.218 511 F HN 0.613 nan 8.300 nan 0.000 0.480 512 G N 0.345 109.261 108.800 0.192 0.000 2.645 512 G HA2 0.623 4.379 3.960 -0.339 0.000 0.292 512 G HA3 0.623 4.379 3.960 -0.339 0.000 0.292 512 G C -2.024 172.966 174.900 0.151 0.000 1.415 512 G CA -0.644 44.519 45.100 0.106 0.000 0.785 512 G HN 0.532 nan 8.290 nan 0.000 0.483 516 V N 1.486 121.407 119.914 0.012 0.000 2.398 516 V HA 0.923 4.840 4.120 -0.339 0.000 0.282 516 V C 0.363 176.426 176.094 -0.053 0.000 1.014 516 V CA -0.279 61.926 62.300 -0.158 0.000 0.838 516 V CB 0.824 32.560 31.823 -0.146 0.000 1.018 516 V HN 0.857 nan 8.190 nan 0.000 0.432 517 G N 1.962 110.747 108.800 -0.025 0.000 2.871 517 G HA2 0.791 4.547 3.960 -0.339 0.000 0.282 517 G HA3 0.791 4.547 3.960 -0.339 0.000 0.282 517 G C -0.920 174.083 174.900 0.171 0.000 1.212 517 G CA -0.748 44.377 45.100 0.041 0.000 0.812 517 G HN 0.451 nan 8.290 nan 0.000 0.547 528 V N 1.051 121.029 119.914 0.107 0.000 2.583 528 V HA 0.285 4.202 4.120 -0.339 0.000 0.287 528 V C 0.444 176.585 176.094 0.080 0.000 1.051 528 V CA -0.135 62.216 62.300 0.086 0.000 1.010 528 V CB 1.141 33.015 31.823 0.085 0.000 0.988 528 V HN 0.594 nan 8.190 nan 0.000 0.478 529 K N 3.107 123.501 120.400 -0.010 0.000 2.130 529 K HA 0.489 4.605 4.320 -0.339 0.000 0.268 529 K C -1.575 174.926 176.600 -0.165 0.000 0.983 529 K CA -0.565 55.738 56.287 0.026 0.000 0.893 529 K CB 1.329 33.871 32.500 0.071 0.000 1.066 529 K HN 0.613 nan 8.250 nan 0.000 0.450 530 Y N 1.809 122.161 120.300 0.088 0.000 2.388 530 Y HA 0.214 4.563 4.550 -0.336 0.000 0.328 530 Y C -0.310 175.643 175.900 0.088 0.000 0.963 530 Y CA -0.660 57.489 58.100 0.082 0.000 1.240 530 Y CB 1.432 39.922 38.460 0.051 0.000 1.118 530 Y HN 0.425 nan 8.280 nan 0.000 0.484 531 E N 2.477 122.781 120.200 0.173 0.000 2.187 531 E HA 0.583 4.730 4.350 -0.339 0.000 0.268 531 E C -1.411 175.285 176.600 0.161 0.000 0.896 531 E CA -1.063 55.434 56.400 0.162 0.000 0.766 531 E CB 3.178 32.965 29.700 0.145 0.000 1.142 531 E HN 0.308 nan 8.360 nan 0.000 0.408 532 V N 4.105 124.113 119.914 0.156 0.000 2.588 532 V HA 0.362 4.278 4.120 -0.339 0.000 0.304 532 V C -1.796 174.409 176.094 0.186 0.000 1.042 532 V CA -0.684 61.710 62.300 0.156 0.000 0.877 532 V CB 1.257 33.145 31.823 0.107 0.000 0.996 532 V HN 0.711 nan 8.190 nan 0.000 0.425 533 Y N 7.373 127.721 120.300 0.079 0.000 2.353 533 Y HA 0.643 4.991 4.550 -0.338 0.000 0.340 533 Y C -0.159 175.794 175.900 0.088 0.000 0.972 533 Y CA -1.049 57.100 58.100 0.082 0.000 1.157 533 Y CB 0.956 39.456 38.460 0.067 0.000 1.157 533 Y HN 0.616 nan 8.280 nan 0.000 0.495 534 I N 7.779 128.137 120.570 -0.354 0.000 2.342 534 I HA 0.191 4.157 4.170 -0.339 0.000 0.291 534 I C -0.481 175.355 176.117 -0.468 0.000 1.010 534 I CA -0.545 60.572 61.300 -0.305 0.000 1.308 534 I CB 0.882 38.767 38.000 -0.191 0.000 1.400 534 I HN 0.490 nan 8.210 nan 0.000 0.488 535 L N 6.182 127.242 121.223 -0.271 0.000 2.331 535 L HA 0.204 4.340 4.340 -0.339 0.000 0.278 535 L C -0.034 176.834 176.870 -0.003 0.000 1.106 535 L CA -0.160 54.590 54.840 -0.149 0.000 0.824 535 L CB 0.132 42.193 42.059 0.004 0.000 1.142 535 L HN 0.639 nan 8.230 nan 0.000 0.443 536 D N 2.268 122.680 120.400 0.021 0.000 2.705 536 D HA -0.270 4.166 4.640 -0.339 0.000 0.240 536 D C -0.835 175.547 176.300 0.135 0.000 1.137 536 D CA 1.050 55.089 54.000 0.066 0.000 0.677 536 D CB -1.036 39.807 40.800 0.071 0.000 1.049 536 D HN 0.308 nan 8.370 nan 0.000 0.427 537 F N 0.239 120.145 119.950 -0.073 0.000 2.615 537 F HA 0.467 4.792 4.527 -0.337 0.000 0.312 537 F C -1.199 174.572 175.800 -0.048 0.000 1.119 537 F CA -0.796 57.167 58.000 -0.063 0.000 0.979 537 F CB 1.803 40.752 39.000 -0.086 0.000 1.266 537 F HN -0.121 nan 8.300 nan 0.000 0.444 538 E N 3.825 123.456 120.200 -0.948 0.000 2.266 538 E HA 0.716 4.863 4.350 -0.339 0.000 0.268 538 E C -0.658 175.301 176.600 -1.068 0.000 0.879 538 E CA -0.676 55.274 56.400 -0.750 0.000 0.762 538 E CB 2.182 31.677 29.700 -0.341 0.000 1.199 538 E HN 1.261 nan 8.360 nan 0.000 0.422 539 G N 2.869 111.293 108.800 -0.628 0.000 2.362 539 G HA2 0.019 3.775 3.960 -0.339 0.000 0.656 539 G HA3 0.019 3.775 3.960 -0.339 0.000 0.656 539 G C -1.646 173.200 174.900 -0.090 0.000 1.376 539 G CA -0.450 44.437 45.100 -0.355 0.000 0.971 539 G HN 0.626 nan 8.290 nan 0.000 0.636 540 D N -0.329 120.093 120.400 0.036 0.000 2.181 540 D HA 0.527 4.963 4.640 -0.339 0.000 0.248 540 D C 0.718 177.134 176.300 0.192 0.000 1.020 540 D CA -0.756 53.316 54.000 0.120 0.000 0.891 540 D CB 2.049 42.901 40.800 0.087 0.000 1.187 540 D HN 0.420 nan 8.370 nan 0.000 0.443 541 L N 1.588 122.937 121.223 0.211 0.000 3.202 541 L HA 0.073 4.209 4.340 -0.339 0.000 0.278 541 L C 1.206 178.182 176.870 0.177 0.000 1.268 541 L CA -0.728 54.220 54.840 0.180 0.000 1.034 541 L CB -0.308 41.838 42.059 0.145 0.000 1.407 541 L HN 0.371 nan 8.230 nan 0.000 0.581 542 Y N 2.321 122.673 120.300 0.087 0.000 1.931 542 Y HA -0.362 3.985 4.550 -0.338 0.000 0.240 542 Y C 1.990 177.953 175.900 0.106 0.000 1.189 542 Y CA 2.026 60.191 58.100 0.110 0.000 1.059 542 Y CB -0.643 37.880 38.460 0.105 0.000 0.880 542 Y HN 0.180 nan 8.280 nan 0.000 0.507 543 G N 0.705 109.327 108.800 -0.298 0.000 3.314 543 G HA2 0.155 3.912 3.960 -0.339 0.000 0.238 543 G HA3 0.155 3.912 3.960 -0.339 0.000 0.238 543 G C 0.122 174.933 174.900 -0.148 0.000 1.184 543 G CA -0.319 44.554 45.100 -0.379 0.000 0.806 543 G HN 0.431 nan 8.290 nan 0.000 0.536 544 Q N -0.190 119.573 119.800 -0.062 0.000 2.199 544 Q HA 0.380 4.517 4.340 -0.339 0.000 0.232 544 Q C -0.427 175.552 176.000 -0.035 0.000 0.969 544 Q CA -0.686 55.098 55.803 -0.032 0.000 0.925 544 Q CB 1.736 30.477 28.738 0.005 0.000 1.198 544 Q HN 0.124 nan 8.270 nan 0.000 0.494 545 R N 1.266 121.745 120.500 -0.035 0.000 2.312 545 R HA 0.476 4.612 4.340 -0.339 0.000 0.311 545 R C -1.052 175.222 176.300 -0.044 0.000 1.004 545 R CA -0.222 55.853 56.100 -0.042 0.000 0.902 545 R CB 0.500 30.772 30.300 -0.047 0.000 1.073 545 R HN 0.515 nan 8.270 nan 0.000 0.457 546 L N 3.209 124.402 121.223 -0.051 0.000 2.333 546 L HA 0.523 4.659 4.340 -0.339 0.000 0.269 546 L C -0.357 176.464 176.870 -0.082 0.000 1.010 546 L CA -0.862 53.944 54.840 -0.057 0.000 0.818 546 L CB 2.079 44.107 42.059 -0.052 0.000 1.306 546 L HN 0.505 nan 8.230 nan 0.000 0.430 547 K N 3.255 123.605 120.400 -0.084 0.000 2.450 547 K HA 0.556 4.673 4.320 -0.339 0.000 0.257 547 K C -1.651 174.883 176.600 -0.111 0.000 0.953 547 K CA -0.498 55.692 56.287 -0.163 0.000 0.844 547 K CB 1.172 33.494 32.500 -0.296 0.000 1.103 547 K HN 0.519 nan 8.250 nan 0.000 0.429 548 L N 3.918 125.067 121.223 -0.124 0.000 2.313 548 L HA 0.406 4.543 4.340 -0.339 0.000 0.283 548 L C -0.181 176.638 176.870 -0.084 0.000 1.013 548 L CA -0.760 54.042 54.840 -0.062 0.000 0.816 548 L CB 1.743 43.769 42.059 -0.054 0.000 1.236 548 L HN 0.560 nan 8.230 nan 0.000 0.419 549 E N 2.915 123.112 120.200 -0.006 0.000 2.146 549 E HA 0.281 4.427 4.350 -0.339 0.000 0.282 549 E C -0.929 175.662 176.600 -0.015 0.000 0.989 549 E CA -0.587 55.817 56.400 0.007 0.000 0.799 549 E CB 2.228 31.978 29.700 0.084 0.000 1.088 549 E HN 0.268 nan 8.360 nan 0.000 0.397 550 V N 5.929 125.867 119.914 0.040 0.000 2.368 550 V HA 0.049 3.966 4.120 -0.339 0.000 0.266 550 V C 1.081 177.205 176.094 0.050 0.000 1.045 550 V CA 0.037 62.397 62.300 0.100 0.000 0.899 550 V CB 0.284 32.229 31.823 0.203 0.000 1.006 550 V HN 0.696 nan 8.190 nan 0.000 0.470 551 L N 3.105 124.304 121.223 -0.039 0.000 2.130 551 L HA 0.279 4.416 4.340 -0.339 0.000 0.200 551 L C 0.861 177.777 176.870 0.076 0.000 1.075 551 L CA 1.001 55.737 54.840 -0.173 0.000 0.768 551 L CB -0.154 41.794 42.059 -0.186 0.000 0.933 551 L HN 0.492 nan 8.230 nan 0.000 0.451 552 K N -0.755 119.745 120.400 0.166 0.000 2.532 552 K HA 0.336 4.453 4.320 -0.339 0.000 0.265 552 K C -1.366 175.371 176.600 0.229 0.000 0.948 552 K CA -0.696 55.712 56.287 0.202 0.000 0.842 552 K CB 2.819 35.391 32.500 0.121 0.000 1.392 552 K HN -0.260 nan 8.250 nan 0.000 0.436 556 D N 0.762 121.133 120.400 -0.049 0.000 2.354 556 D HA 0.072 4.509 4.640 -0.339 0.000 0.247 556 D C -0.405 175.861 176.300 -0.056 0.000 1.138 556 D CA -0.124 53.902 54.000 0.043 0.000 0.958 556 D CB 1.199 42.066 40.800 0.113 0.000 1.144 556 D HN 0.447 nan 8.370 nan 0.000 0.458 557 E N 0.626 120.805 120.200 -0.034 0.000 2.390 557 E HA 0.113 4.260 4.350 -0.339 0.000 0.261 557 E C -0.565 175.957 176.600 -0.131 0.000 1.076 557 E CA -0.126 56.229 56.400 -0.075 0.000 0.905 557 E CB 0.666 30.337 29.700 -0.048 0.000 0.984 557 E HN 0.254 nan 8.360 nan 0.000 0.427 558 K N 3.488 123.744 120.400 -0.242 0.000 2.589 558 K HA 0.169 4.285 4.320 -0.339 0.000 0.253 558 K C -1.385 174.827 176.600 -0.646 0.000 0.974 558 K CA -0.692 55.371 56.287 -0.373 0.000 0.835 558 K CB 1.103 33.377 32.500 -0.376 0.000 1.272 558 K HN 0.460 nan 8.250 nan 0.000 0.444 559 K N 3.652 123.782 120.400 -0.450 0.000 2.350 559 K HA 0.181 4.298 4.320 -0.339 0.000 0.279 559 K C -1.100 175.206 176.600 -0.490 0.000 1.027 559 K CA -0.089 55.965 56.287 -0.389 0.000 0.969 559 K CB 0.363 32.749 32.500 -0.190 0.000 0.954 559 K HN 0.321 nan 8.250 nan 0.000 0.474 560 F N 2.499 122.422 119.950 -0.044 0.000 2.415 560 F HA 0.105 4.428 4.527 -0.339 0.000 0.348 560 F C 0.863 176.643 175.800 -0.033 0.000 1.119 560 F CA -0.574 57.404 58.000 -0.037 0.000 1.069 560 F CB 1.167 40.144 39.000 -0.038 0.000 1.124 560 F HN 0.475 nan 8.300 nan 0.000 0.472 561 D N 3.000 123.478 120.400 0.129 0.000 3.057 561 D HA 0.191 4.627 4.640 -0.339 0.000 0.246 561 D C -0.495 175.847 176.300 0.070 0.000 1.238 561 D CA 0.486 54.527 54.000 0.068 0.000 0.949 561 D CB 0.181 41.000 40.800 0.032 0.000 1.086 561 D HN 0.520 nan 8.370 nan 0.000 0.487 562 S N 0.507 116.255 115.700 0.080 0.000 2.787 562 S HA -0.060 4.207 4.470 -0.339 0.000 0.280 562 S C 0.103 174.713 174.600 0.018 0.000 0.889 562 S CA -0.710 57.514 58.200 0.040 0.000 0.926 562 S CB -0.201 63.016 63.200 0.030 0.000 1.167 562 S HN 0.060 nan 8.310 nan 0.000 0.471 563 I N 2.947 123.508 120.570 -0.015 0.000 2.500 563 I HA 0.172 4.139 4.170 -0.339 0.000 0.252 563 I C 2.048 178.112 176.117 -0.089 0.000 1.142 563 I CA 2.079 63.348 61.300 -0.051 0.000 1.451 563 I CB -0.311 37.664 38.000 -0.040 0.000 1.093 563 I HN 0.869 nan 8.210 nan 0.000 0.430 564 E N 1.436 121.600 120.200 -0.059 0.000 2.048 564 E HA -0.288 3.859 4.350 -0.339 0.000 0.202 564 E C 1.745 178.284 176.600 -0.102 0.000 1.021 564 E CA 2.096 58.457 56.400 -0.065 0.000 0.825 564 E CB -0.358 29.323 29.700 -0.032 0.000 0.756 564 E HN 0.603 nan 8.360 nan 0.000 0.454 565 E N -0.644 119.504 120.200 -0.088 0.000 2.485 565 E HA -0.032 4.115 4.350 -0.339 0.000 0.194 565 E C 1.199 177.513 176.600 -0.477 0.000 1.098 565 E CA -0.085 56.244 56.400 -0.118 0.000 0.878 565 E CB 0.127 29.875 29.700 0.080 0.000 0.939 565 E HN 0.231 nan 8.360 nan 0.000 0.503 566 L N 0.282 121.191 121.223 -0.523 0.000 2.425 566 L HA 0.099 4.236 4.340 -0.339 0.000 0.215 566 L C 1.932 178.515 176.870 -0.479 0.000 1.065 566 L CA 1.273 55.624 54.840 -0.814 0.000 0.842 566 L CB 0.190 41.950 42.059 -0.497 0.000 1.033 566 L HN -0.198 nan 8.230 nan 0.000 0.474 567 K N 0.015 120.239 120.400 -0.294 0.000 2.155 567 K HA 0.084 4.200 4.320 -0.339 0.000 0.203 567 K C 1.891 178.380 176.600 -0.186 0.000 1.052 567 K CA 1.403 57.569 56.287 -0.202 0.000 0.948 567 K CB -0.127 32.290 32.500 -0.138 0.000 0.728 567 K HN 0.318 nan 8.250 nan 0.000 0.448 568 A N 0.572 123.280 122.820 -0.186 0.000 1.874 568 A HA 0.114 4.231 4.320 -0.339 0.000 0.214 568 A C 2.366 179.873 177.584 -0.128 0.000 1.189 568 A CA 1.450 53.410 52.037 -0.129 0.000 0.615 568 A CB -1.017 17.929 19.000 -0.090 0.000 0.830 568 A HN 0.386 nan 8.150 nan 0.000 0.443 569 A N -0.232 122.475 122.820 -0.189 0.000 1.969 569 A HA -0.020 4.097 4.320 -0.339 0.000 0.218 569 A C 2.059 179.580 177.584 -0.105 0.000 1.169 569 A CA 1.435 53.412 52.037 -0.101 0.000 0.635 569 A CB -0.559 18.420 19.000 -0.036 0.000 0.810 569 A HN 0.491 nan 8.150 nan 0.000 0.445 570 I N -0.803 119.652 120.570 -0.191 0.000 2.500 570 I HA -0.153 3.813 4.170 -0.339 0.000 0.252 570 I C 2.035 178.074 176.117 -0.130 0.000 1.142 570 I CA 1.301 62.507 61.300 -0.158 0.000 1.451 570 I CB -0.254 37.618 38.000 -0.214 0.000 1.093 570 I HN 0.236 nan 8.210 nan 0.000 0.430 571 D N 0.622 120.948 120.400 -0.124 0.000 2.117 571 D HA -0.245 4.192 4.640 -0.339 0.000 0.198 571 D C 2.141 178.411 176.300 -0.050 0.000 0.982 571 D CA 1.231 55.179 54.000 -0.087 0.000 0.828 571 D CB 0.087 40.840 40.800 -0.079 0.000 0.967 571 D HN 0.310 nan 8.370 nan 0.000 0.464 572 Q N 0.091 119.865 119.800 -0.044 0.000 2.049 572 Q HA -0.144 3.992 4.340 -0.339 0.000 0.198 572 Q C 1.381 177.374 176.000 -0.012 0.000 0.971 572 Q CA 1.623 57.413 55.803 -0.021 0.000 0.833 572 Q CB 0.000 28.732 28.738 -0.010 0.000 0.896 572 Q HN 0.083 nan 8.270 nan 0.000 0.434 573 D N 0.172 120.563 120.400 -0.015 0.000 2.126 573 D HA -0.209 4.228 4.640 -0.339 0.000 0.190 573 D C 1.914 178.223 176.300 0.015 0.000 1.001 573 D CA 2.041 56.039 54.000 -0.003 0.000 0.841 573 D CB -0.412 40.386 40.800 -0.004 0.000 0.949 573 D HN 0.367 nan 8.370 nan 0.000 0.446 574 V N -0.263 119.665 119.914 0.023 0.000 2.515 574 V HA -0.147 3.770 4.120 -0.339 0.000 0.250 574 V C 1.953 178.073 176.094 0.044 0.000 1.058 574 V CA 1.894 64.237 62.300 0.072 0.000 1.064 574 V CB -0.488 31.406 31.823 0.118 0.000 0.675 574 V HN 0.090 nan 8.190 nan 0.000 0.461 575 K N 0.082 120.493 120.400 0.018 0.000 2.288 575 K HA -0.069 4.047 4.320 -0.339 0.000 0.201 575 K C 2.287 178.887 176.600 -0.000 0.000 1.048 575 K CA 1.302 57.594 56.287 0.008 0.000 0.956 575 K CB -0.128 32.372 32.500 0.000 0.000 0.746 575 K HN 0.541 nan 8.250 nan 0.000 0.461 576 S N -0.514 115.185 115.700 -0.001 0.000 2.446 576 S HA 0.089 4.355 4.470 -0.339 0.000 0.225 576 S C 1.737 176.328 174.600 -0.015 0.000 1.016 576 S CA 0.700 58.895 58.200 -0.008 0.000 0.943 576 S CB -0.019 63.176 63.200 -0.008 0.000 0.786 576 S HN 0.465 nan 8.310 nan 0.000 0.508 577 A N 2.060 124.876 122.820 -0.006 0.000 1.873 577 A HA -0.005 4.112 4.320 -0.339 0.000 0.215 577 A C 2.166 179.711 177.584 -0.065 0.000 1.186 577 A CA 1.051 53.076 52.037 -0.020 0.000 0.616 577 A CB -0.543 18.472 19.000 0.025 0.000 0.823 577 A HN 0.520 nan 8.150 nan 0.000 0.442 578 R N 0.018 120.493 120.500 -0.042 0.000 2.091 578 R HA -0.094 4.042 4.340 -0.339 0.000 0.238 578 R C 0.399 176.655 176.300 -0.073 0.000 1.136 578 R CA 0.962 57.025 56.100 -0.062 0.000 0.959 578 R CB -0.499 29.790 30.300 -0.020 0.000 0.856 578 R HN 0.497 nan 8.270 nan 0.000 0.437 582 D N 2.182 122.505 120.400 -0.128 0.000 2.097 582 D HA -0.159 4.278 4.640 -0.339 0.000 0.195 582 D C 1.364 177.652 176.300 -0.019 0.000 0.989 582 D CA 1.714 55.679 54.000 -0.057 0.000 0.827 582 D CB -0.104 40.672 40.800 -0.040 0.000 0.966 582 D HN 0.355 nan 8.370 nan 0.000 0.456 583 D N 0.509 120.896 120.400 -0.021 0.000 2.149 583 D HA -0.119 4.317 4.640 -0.339 0.000 0.198 583 D C 2.348 178.665 176.300 0.029 0.000 0.990 583 D CA 0.527 54.532 54.000 0.008 0.000 0.839 583 D CB -0.053 40.750 40.800 0.006 0.000 0.948 583 D HN 0.295 nan 8.370 nan 0.000 0.460 584 I N 0.935 121.511 120.570 0.009 0.000 2.163 584 I HA -0.232 3.735 4.170 -0.339 0.000 0.240 584 I C 2.570 178.737 176.117 0.083 0.000 1.081 584 I CA 0.766 62.094 61.300 0.046 0.000 1.353 584 I CB -0.228 37.788 38.000 0.027 0.000 1.054 584 I HN -0.067 nan 8.210 nan 0.000 0.407 585 I N 0.948 121.564 120.570 0.077 0.000 2.194 585 I HA -0.340 3.627 4.170 -0.339 0.000 0.246 585 I C 2.307 178.570 176.117 0.243 0.000 1.093 585 I CA 1.339 62.736 61.300 0.161 0.000 1.355 585 I CB -0.683 37.417 38.000 0.167 0.000 1.046 585 I HN 0.340 nan 8.210 nan 0.000 0.413 586 N N 0.774 119.578 118.700 0.175 0.000 2.007 586 N HA -0.179 4.358 4.740 -0.339 0.000 0.197 586 N C 2.006 177.627 175.510 0.185 0.000 1.050 586 N CA 1.764 54.923 53.050 0.182 0.000 0.856 586 N CB -0.664 37.873 38.487 0.083 0.000 1.050 586 N HN 0.184 nan 8.380 nan 0.000 0.423 587 S N 0.881 116.652 115.700 0.119 0.000 2.413 587 S HA -0.112 4.155 4.470 -0.339 0.000 0.237 587 S C 1.662 176.318 174.600 0.093 0.000 1.044 587 S CA 1.120 59.377 58.200 0.096 0.000 1.024 587 S CB -0.056 63.191 63.200 0.078 0.000 0.829 587 S HN 0.310 nan 8.310 nan 0.000 0.475 588 K N -0.187 120.269 120.400 0.092 0.000 2.288 588 K HA 0.115 4.231 4.320 -0.339 0.000 0.201 588 K C 0.555 177.116 176.600 -0.065 0.000 1.048 588 K CA 0.395 56.681 56.287 -0.001 0.000 0.956 588 K CB -0.194 32.274 32.500 -0.054 0.000 0.746 588 K HN 0.344 nan 8.250 nan 0.000 0.461 589 F N 0.000 119.968 119.950 0.030 0.000 2.286 589 F HA 0.000 4.326 4.527 -0.336 0.000 0.279 589 F CA 0.000 58.014 58.000 0.023 0.000 1.383 589 F CB 0.000 39.012 39.000 0.020 0.000 1.145 589 F HN 0.000 nan 8.300 nan 0.000 0.574