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 3l7i_1_C DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WHGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGKYLFEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MHYLISNALD LSGYENFAID VSNYNDVSEL DATA SEQUENCE FLISDCLITD YSSVMFDYGI LKRPQFFFAY DIDKYDKGLR GFYMNYMEDL DATA SEQUENCE PGPIYTEPYG LAKELKNLDK VQQQYQEKID AFYDRFCSVD NGKASQYIGD DATA SEQUENCE LIHKDIKEQL E 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 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.603 177.584 0.032 0.000 1.274 313 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 313 A CB 0.000 19.023 19.000 0.039 0.000 0.831 314 F N 1.837 121.768 119.950 -0.031 0.000 2.385 314 F HA 0.852 5.378 4.527 -0.001 0.000 0.360 314 F C -0.096 175.691 175.800 -0.023 0.000 1.122 314 F CA -1.358 56.632 58.000 -0.017 0.000 1.090 314 F CB 0.375 39.374 39.000 -0.002 0.000 1.150 314 F HN -0.110 nan 8.300 nan 0.000 0.472 315 K N 2.938 123.419 120.400 0.134 0.000 2.414 315 K HA 0.103 4.422 4.320 -0.001 0.000 0.272 315 K C 0.897 177.612 176.600 0.191 0.000 0.993 315 K CA 0.092 56.428 56.287 0.082 0.000 0.964 315 K CB 1.244 33.783 32.500 0.066 0.000 0.925 315 K HN 0.719 nan 8.250 nan 0.000 0.487 316 V N 2.702 122.683 119.914 0.112 0.000 2.295 316 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 316 V C 1.241 177.465 176.094 0.217 0.000 1.049 316 V CA 1.976 64.380 62.300 0.174 0.000 1.024 316 V CB -0.288 31.586 31.823 0.085 0.000 0.648 316 V HN 0.725 nan 8.190 nan 0.000 0.447 317 N N -0.189 118.589 118.700 0.132 0.000 2.142 317 N HA -0.175 4.565 4.740 -0.001 0.000 0.186 317 N C 1.820 177.391 175.510 0.102 0.000 1.023 317 N CA 1.526 54.636 53.050 0.099 0.000 0.852 317 N CB -0.516 38.001 38.487 0.049 0.000 0.998 317 N HN 0.517 nan 8.380 nan 0.000 0.424 318 Q N 0.106 119.975 119.800 0.116 0.000 2.181 318 Q HA -0.062 4.278 4.340 -0.001 0.000 0.205 318 Q C 1.715 177.791 176.000 0.126 0.000 0.980 318 Q CA 1.008 56.867 55.803 0.095 0.000 0.862 318 Q CB -0.446 28.352 28.738 0.101 0.000 0.905 318 Q HN 0.372 nan 8.270 nan 0.000 0.429 319 F N 0.376 120.361 119.950 0.059 0.000 2.113 319 F HA -0.105 4.422 4.527 -0.001 0.000 0.297 319 F C 1.895 177.693 175.800 -0.003 0.000 1.103 319 F CA 1.552 59.559 58.000 0.012 0.000 1.248 319 F CB -0.168 38.902 39.000 0.116 0.000 0.999 319 F HN -0.000 nan 8.300 nan 0.000 0.475 320 R N 0.653 121.152 120.500 -0.002 0.000 2.083 320 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 320 R C 2.209 178.430 176.300 -0.133 0.000 1.137 320 R CA 1.894 57.933 56.100 -0.102 0.000 0.951 320 R CB -0.564 29.752 30.300 0.026 0.000 0.851 320 R HN 0.346 nan 8.270 nan 0.000 0.434 321 K N -0.059 120.298 120.400 -0.072 0.000 2.026 321 K HA -0.074 4.246 4.320 -0.001 0.000 0.208 321 K C 2.201 178.750 176.600 -0.085 0.000 1.048 321 K CA 1.649 57.897 56.287 -0.065 0.000 0.929 321 K CB -0.375 32.094 32.500 -0.053 0.000 0.713 321 K HN 0.127 nan 8.250 nan 0.000 0.439 322 T N 2.222 116.705 114.554 -0.119 0.000 2.665 322 T HA -0.145 4.204 4.350 -0.001 0.000 0.268 322 T C 1.822 176.427 174.700 -0.158 0.000 1.035 322 T CA 1.179 63.205 62.100 -0.123 0.000 1.151 322 T CB -0.207 68.576 68.868 -0.143 0.000 0.862 322 T HN 0.007 nan 8.240 nan 0.000 0.438 323 L N 0.788 121.820 121.223 -0.318 0.000 2.141 323 L HA 0.118 4.458 4.340 -0.001 0.000 0.209 323 L C 2.491 179.258 176.870 -0.171 0.000 1.094 323 L CA 1.496 56.148 54.840 -0.313 0.000 0.763 323 L CB -0.605 41.146 42.059 -0.514 0.000 0.908 323 L HN 0.116 nan 8.230 nan 0.000 0.437 324 R N -1.798 118.624 120.500 -0.130 0.000 2.096 324 R HA -0.228 4.112 4.340 -0.001 0.000 0.235 324 R C 2.333 178.606 176.300 -0.045 0.000 1.127 324 R CA 1.504 57.558 56.100 -0.076 0.000 0.968 324 R CB -0.236 30.032 30.300 -0.053 0.000 0.861 324 R HN 0.451 nan 8.270 nan 0.000 0.440 325 H N -0.407 118.597 119.070 -0.110 0.000 2.423 325 H HA -0.012 4.544 4.556 -0.001 0.000 0.297 325 H C 1.746 177.024 175.328 -0.083 0.000 1.075 325 H CA 1.586 57.580 56.048 -0.091 0.000 1.342 325 H CB 0.141 29.852 29.762 -0.086 0.000 1.395 325 H HN 0.000 nan 8.280 nan 0.000 0.530 326 V N 0.823 120.686 119.914 -0.085 0.000 2.295 326 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 326 V C 2.547 178.554 176.094 -0.145 0.000 1.049 326 V CA 2.139 64.370 62.300 -0.116 0.000 1.024 326 V CB -0.509 31.261 31.823 -0.087 0.000 0.648 326 V HN 0.421 nan 8.190 nan 0.000 0.447 327 K N 0.241 120.565 120.400 -0.127 0.000 2.032 327 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 327 K C 2.089 178.610 176.600 -0.132 0.000 1.048 327 K CA 1.963 58.184 56.287 -0.110 0.000 0.927 327 K CB -0.240 32.206 32.500 -0.091 0.000 0.712 327 K HN 0.434 nan 8.250 nan 0.000 0.441 328 N N 1.143 119.739 118.700 -0.173 0.000 2.084 328 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 328 N C 1.891 177.272 175.510 -0.215 0.000 1.030 328 N CA 1.122 54.059 53.050 -0.189 0.000 0.849 328 N CB -0.307 38.055 38.487 -0.209 0.000 1.012 328 N HN 0.176 nan 8.380 nan 0.000 0.423 329 I N 0.859 121.238 120.570 -0.318 0.000 2.076 329 I HA -0.192 3.977 4.170 -0.001 0.000 0.237 329 I C 2.335 178.371 176.117 -0.136 0.000 1.059 329 I CA 0.890 62.045 61.300 -0.242 0.000 1.317 329 I CB -1.320 36.519 38.000 -0.268 0.000 1.037 329 I HN -0.095 nan 8.210 nan 0.000 0.398 330 V N 0.864 120.707 119.914 -0.118 0.000 2.392 330 V HA -0.230 3.889 4.120 -0.001 0.000 0.249 330 V C 2.304 178.358 176.094 -0.067 0.000 1.059 330 V CA 1.436 63.689 62.300 -0.077 0.000 1.051 330 V CB -0.422 31.361 31.823 -0.067 0.000 0.658 330 V HN 0.366 nan 8.190 nan 0.000 0.455 331 L N -0.931 120.247 121.223 -0.076 0.000 2.611 331 L HA 0.220 4.560 4.340 -0.001 0.000 0.229 331 L C 1.055 177.891 176.870 -0.058 0.000 1.137 331 L CA 0.061 54.865 54.840 -0.060 0.000 0.901 331 L CB -0.212 41.811 42.059 -0.060 0.000 1.098 331 L HN 0.320 nan 8.230 nan 0.000 0.456 332 R N 0.880 121.340 120.500 -0.067 0.000 3.416 332 R HA -0.143 4.196 4.340 -0.001 0.000 0.263 332 R C -0.208 176.061 176.300 -0.052 0.000 1.053 332 R CA 0.333 56.400 56.100 -0.056 0.000 0.705 332 R CB -1.108 29.168 30.300 -0.039 0.000 1.124 332 R HN 0.273 nan 8.270 nan 0.000 0.444 333 R N 0.823 121.283 120.500 -0.066 0.000 2.490 333 R HA 0.081 4.421 4.340 -0.001 0.000 0.278 333 R C 1.226 177.495 176.300 -0.052 0.000 1.069 333 R CA -0.432 55.633 56.100 -0.059 0.000 1.080 333 R CB 0.579 30.837 30.300 -0.070 0.000 1.030 333 R HN 0.154 nan 8.270 nan 0.000 0.491 334 K N 1.499 121.875 120.400 -0.041 0.000 2.211 334 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 334 K C 0.695 177.279 176.600 -0.026 0.000 1.050 334 K CA 1.066 57.337 56.287 -0.027 0.000 0.945 334 K CB 0.178 32.663 32.500 -0.025 0.000 0.732 334 K HN 0.325 nan 8.250 nan 0.000 0.451 335 N N 1.772 120.441 118.700 -0.051 0.000 2.609 335 N HA -0.122 4.618 4.740 -0.001 0.000 0.190 335 N C 1.147 176.618 175.510 -0.064 0.000 1.157 335 N CA 0.638 53.647 53.050 -0.070 0.000 0.918 335 N CB 0.044 38.473 38.487 -0.097 0.000 0.978 335 N HN 0.381 nan 8.380 nan 0.000 0.448 336 K N 0.151 120.520 120.400 -0.051 0.000 2.147 336 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 336 K C 0.942 177.567 176.600 0.042 0.000 1.049 336 K CA 0.943 57.205 56.287 -0.043 0.000 0.936 336 K CB 0.011 32.456 32.500 -0.092 0.000 0.722 336 K HN -0.052 nan 8.250 nan 0.000 0.446 337 E N 1.297 121.512 120.200 0.026 0.000 2.160 337 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 337 E C 2.065 178.510 176.600 -0.258 0.000 0.991 337 E CA 1.252 57.673 56.400 0.035 0.000 0.810 337 E CB -0.158 29.668 29.700 0.209 0.000 0.742 337 E HN 0.459 nan 8.360 nan 0.000 0.466 338 R N 0.724 121.018 120.500 -0.343 0.000 2.062 338 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 338 R C 2.526 178.703 176.300 -0.204 0.000 1.125 338 R CA 1.457 57.197 56.100 -0.600 0.000 0.966 338 R CB -0.091 29.989 30.300 -0.367 0.000 0.861 338 R HN 0.182 nan 8.270 nan 0.000 0.433 339 S N 0.913 116.592 115.700 -0.036 0.000 2.383 339 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 339 S C 1.926 176.523 174.600 -0.004 0.000 1.030 339 S CA 1.180 59.433 58.200 0.088 0.000 1.002 339 S CB -0.580 62.766 63.200 0.243 0.000 0.829 339 S HN 0.314 nan 8.310 nan 0.000 0.467 340 L N 1.073 122.278 121.223 -0.030 0.000 2.017 340 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 340 L C 2.333 179.107 176.870 -0.160 0.000 1.073 340 L CA 1.933 56.595 54.840 -0.296 0.000 0.745 340 L CB -1.296 40.707 42.059 -0.092 0.000 0.894 340 L HN 0.424 nan 8.230 nan 0.000 0.432 341 Y N 0.077 120.242 120.300 -0.225 0.000 2.151 341 Y HA -0.305 4.244 4.550 -0.001 0.000 0.284 341 Y C 2.309 178.137 175.900 -0.120 0.000 1.166 341 Y CA 2.211 60.204 58.100 -0.178 0.000 1.163 341 Y CB -0.569 37.690 38.460 -0.335 0.000 0.974 341 Y HN 0.397 nan 8.280 nan 0.000 0.511 342 D N 0.083 120.329 120.400 -0.257 0.000 2.144 342 D HA -0.166 4.474 4.640 -0.001 0.000 0.200 342 D C 2.171 178.321 176.300 -0.249 0.000 0.978 342 D CA 1.402 55.230 54.000 -0.286 0.000 0.833 342 D CB -0.306 40.442 40.800 -0.086 0.000 0.961 342 D HN 0.493 nan 8.370 nan 0.000 0.470 343 L N -0.146 120.949 121.223 -0.213 0.000 2.093 343 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 343 L C 2.319 179.084 176.870 -0.175 0.000 1.085 343 L CA 1.688 56.415 54.840 -0.188 0.000 0.755 343 L CB -0.373 41.543 42.059 -0.238 0.000 0.904 343 L HN 0.207 nan 8.230 nan 0.000 0.435 344 T N -5.358 109.080 114.554 -0.193 0.000 3.040 344 T HA 0.006 4.356 4.350 -0.001 0.000 0.250 344 T C 0.512 175.126 174.700 -0.143 0.000 1.058 344 T CA -0.380 61.638 62.100 -0.137 0.000 0.988 344 T CB -0.193 68.620 68.868 -0.093 0.000 0.993 344 T HN 0.010 nan 8.240 nan 0.000 0.519 345 D N 2.367 122.615 120.400 -0.253 0.000 2.346 345 D HA 0.216 4.856 4.640 -0.001 0.000 0.260 345 D C -0.322 175.895 176.300 -0.139 0.000 1.252 345 D CA 0.126 53.973 54.000 -0.255 0.000 0.895 345 D CB 0.453 40.919 40.800 -0.558 0.000 1.097 345 D HN 0.439 nan 8.370 nan 0.000 0.489 346 K N 2.825 123.181 120.400 -0.072 0.000 2.259 346 K HA 0.227 4.546 4.320 -0.001 0.000 0.249 346 K C 0.574 177.156 176.600 -0.030 0.000 0.942 346 K CA -0.855 55.402 56.287 -0.049 0.000 0.816 346 K CB 1.719 34.197 32.500 -0.036 0.000 1.155 346 K HN 0.211 nan 8.250 nan 0.000 0.428 347 E N 0.814 120.994 120.200 -0.032 0.000 2.455 347 E HA -0.202 4.147 4.350 -0.001 0.000 0.202 347 E C 0.440 177.026 176.600 -0.023 0.000 1.045 347 E CA 1.054 57.436 56.400 -0.030 0.000 0.872 347 E CB 0.182 29.859 29.700 -0.038 0.000 0.792 347 E HN 0.448 nan 8.360 nan 0.000 0.542 348 D N -0.625 119.764 120.400 -0.018 0.000 2.333 348 D HA 0.010 4.650 4.640 -0.001 0.000 0.208 348 D C 0.878 177.175 176.300 -0.004 0.000 0.984 348 D CA 0.360 54.352 54.000 -0.013 0.000 0.873 348 D CB -0.008 40.785 40.800 -0.013 0.000 0.935 348 D HN 0.279 nan 8.370 nan 0.000 0.521 349 N N -0.256 118.447 118.700 0.004 0.000 2.520 349 N HA -0.046 4.694 4.740 -0.001 0.000 0.185 349 N C 0.177 175.700 175.510 0.022 0.000 1.068 349 N CA -0.039 53.023 53.050 0.020 0.000 0.911 349 N CB 0.706 39.216 38.487 0.039 0.000 0.961 349 N HN -0.059 nan 8.380 nan 0.000 0.446 350 V N 2.005 121.926 119.914 0.011 0.000 2.555 350 V HA 0.056 4.176 4.120 -0.001 0.000 0.286 350 V C 0.075 176.165 176.094 -0.006 0.000 1.044 350 V CA 0.135 62.438 62.300 0.004 0.000 1.026 350 V CB 0.981 32.794 31.823 -0.018 0.000 0.981 350 V HN 0.124 nan 8.190 nan 0.000 0.480 351 K N 6.300 126.696 120.400 -0.007 0.000 2.389 351 K HA 0.361 4.681 4.320 -0.001 0.000 0.261 351 K C -2.039 174.541 176.600 -0.034 0.000 1.014 351 K CA -1.620 54.658 56.287 -0.014 0.000 0.920 351 K CB 1.602 34.099 32.500 -0.006 0.000 1.149 351 K HN 0.276 nan 8.250 nan 0.000 0.444 352 P HA -0.283 nan 4.420 nan 0.000 0.218 352 P C -0.097 177.126 177.300 -0.129 0.000 1.150 352 P CA 1.474 64.535 63.100 -0.065 0.000 0.841 352 P CB 0.135 31.804 31.700 -0.053 0.000 0.784 353 K N -2.119 118.207 120.400 -0.123 0.000 2.500 353 K HA 0.209 4.528 4.320 -0.001 0.000 0.206 353 K C -0.127 176.349 176.600 -0.206 0.000 1.034 353 K CA 0.065 56.207 56.287 -0.241 0.000 1.179 353 K CB -0.240 32.262 32.500 0.004 0.000 0.884 353 K HN -0.080 nan 8.250 nan 0.000 0.493 354 T N 2.206 116.680 114.554 -0.132 0.000 2.749 354 T HA 0.465 4.815 4.350 -0.001 0.000 0.287 354 T C -0.348 174.297 174.700 -0.092 0.000 0.970 354 T CA -0.431 61.609 62.100 -0.099 0.000 0.980 354 T CB 0.825 69.664 68.868 -0.049 0.000 0.924 354 T HN 0.133 nan 8.240 nan 0.000 0.456 355 I N 3.082 123.598 120.570 -0.089 0.000 2.498 355 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 355 I C -0.672 175.436 176.117 -0.016 0.000 1.032 355 I CA -1.108 60.173 61.300 -0.031 0.000 1.073 355 I CB 2.190 40.212 38.000 0.037 0.000 1.251 355 I HN 0.251 nan 8.210 nan 0.000 0.426 356 V N 6.236 126.022 119.914 -0.214 0.000 2.495 356 V HA 0.485 4.605 4.120 -0.001 0.000 0.298 356 V C -0.711 175.036 176.094 -0.577 0.000 1.031 356 V CA -0.544 61.521 62.300 -0.392 0.000 0.871 356 V CB 1.736 33.086 31.823 -0.789 0.000 0.988 356 V HN 0.397 nan 8.190 nan 0.000 0.432 357 F N 2.680 122.198 119.950 -0.719 0.000 2.495 357 F HA 0.697 5.224 4.527 -0.001 0.000 0.327 357 F C 0.141 175.326 175.800 -1.024 0.000 1.103 357 F CA -0.424 56.952 58.000 -1.041 0.000 0.949 357 F CB 1.984 39.769 39.000 -2.027 0.000 1.142 357 F HN 0.506 nan 8.300 nan 0.000 0.457 358 E N 1.517 121.402 120.200 -0.525 0.000 2.321 358 E HA 0.551 4.901 4.350 -0.001 0.000 0.278 358 E C -1.654 174.847 176.600 -0.164 0.000 0.902 358 E CA -0.635 55.590 56.400 -0.292 0.000 0.758 358 E CB 1.862 31.483 29.700 -0.132 0.000 1.213 358 E HN 0.582 nan 8.360 nan 0.000 0.426 359 S N 2.596 118.297 115.700 0.001 0.000 2.568 359 S HA 0.517 4.987 4.470 -0.001 0.000 0.293 359 S C -0.381 174.215 174.600 -0.007 0.000 1.089 359 S CA -0.614 57.532 58.200 -0.089 0.000 0.945 359 S CB 0.377 63.561 63.200 -0.027 0.000 1.077 359 S HN 0.617 nan 8.310 nan 0.000 0.485 360 F N 1.218 121.158 119.950 -0.016 0.000 2.861 360 F HA -0.099 4.427 4.527 -0.001 0.000 0.230 360 F C 1.679 177.457 175.800 -0.037 0.000 1.020 360 F CA 1.193 59.152 58.000 -0.068 0.000 0.852 360 F CB -1.917 37.025 39.000 -0.097 0.000 0.724 360 F HN 1.455 nan 8.300 nan 0.000 0.843 361 G N -0.873 107.962 108.800 0.058 0.000 2.187 361 G HA2 0.113 4.072 3.960 -0.001 0.000 0.261 361 G HA3 0.113 4.072 3.960 -0.001 0.000 0.261 361 G C 1.379 176.302 174.900 0.038 0.000 1.000 361 G CA 1.039 46.158 45.100 0.032 0.000 0.718 361 G HN 2.294 nan 8.290 nan 0.000 0.519 362 G N -0.641 108.202 108.800 0.071 0.000 2.141 362 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.231 362 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.231 362 G C 1.022 176.049 174.900 0.212 0.000 0.984 362 G CA 1.291 46.451 45.100 0.101 0.000 0.660 362 G HN 1.852 nan 8.290 nan 0.000 0.525 363 K N -0.648 119.865 120.400 0.188 0.000 2.228 363 K HA 0.206 4.525 4.320 -0.001 0.000 0.202 363 K C 0.755 177.486 176.600 0.218 0.000 1.051 363 K CA 1.174 57.548 56.287 0.144 0.000 0.960 363 K CB 0.168 32.693 32.500 0.041 0.000 0.743 363 K HN 0.317 nan 8.250 nan 0.000 0.458 364 N N -0.805 118.098 118.700 0.338 0.000 2.455 364 N HA 0.211 4.951 4.740 -0.001 0.000 0.278 364 N C -2.229 173.619 175.510 0.565 0.000 1.291 364 N CA -0.859 52.400 53.050 0.348 0.000 0.780 364 N CB 1.258 39.909 38.487 0.274 0.000 1.520 364 N HN 0.159 nan 8.380 nan 0.000 0.486 365 Y N 1.383 121.839 120.300 0.260 0.000 2.385 365 Y HA 0.632 5.182 4.550 -0.001 0.000 0.341 365 Y C -0.289 175.617 175.900 0.010 0.000 0.965 365 Y CA -0.225 57.889 58.100 0.023 0.000 1.180 365 Y CB -0.060 38.231 38.460 -0.282 0.000 1.139 365 Y HN 0.601 nan 8.280 nan 0.000 0.502 366 S N 3.942 119.492 115.700 -0.251 0.000 2.669 366 S HA 0.268 4.737 4.470 -0.001 0.000 0.266 366 S C -0.366 174.281 174.600 0.079 0.000 1.149 366 S CA -0.460 57.685 58.200 -0.091 0.000 0.842 366 S CB 0.563 63.837 63.200 0.124 0.000 1.160 366 S HN 0.967 nan 8.310 nan 0.000 0.487 367 D N 1.664 122.185 120.400 0.201 0.000 3.833 367 D HA -0.316 4.323 4.640 -0.001 0.000 0.197 367 D C 1.395 177.881 176.300 0.310 0.000 0.793 367 D CA 2.225 56.389 54.000 0.273 0.000 0.772 367 D CB -1.539 39.408 40.800 0.245 0.000 0.375 367 D HN 0.824 nan 8.370 nan 0.000 0.299 368 S N 0.705 116.522 115.700 0.196 0.000 2.365 368 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 368 S C -0.831 173.959 174.600 0.317 0.000 1.039 368 S CA 2.146 60.491 58.200 0.240 0.000 1.033 368 S CB -1.180 62.103 63.200 0.138 0.000 0.887 368 S HN 0.483 nan 8.310 nan 0.000 0.447 369 P HA -0.133 nan 4.420 nan 0.000 0.215 369 P C 1.459 179.099 177.300 0.565 0.000 1.153 369 P CA 1.122 64.475 63.100 0.422 0.000 0.853 369 P CB -0.051 31.804 31.700 0.259 0.000 0.788 370 K N -0.609 120.039 120.400 0.414 0.000 2.020 370 K HA -0.233 4.087 4.320 -0.001 0.000 0.212 370 K C 1.943 178.622 176.600 0.133 0.000 1.050 370 K CA 1.855 58.188 56.287 0.076 0.000 0.929 370 K CB -0.820 31.340 32.500 -0.567 0.000 0.714 370 K HN 0.078 nan 8.250 nan 0.000 0.443 371 Y N 1.048 121.460 120.300 0.188 0.000 2.200 371 Y HA -0.116 4.434 4.550 -0.001 0.000 0.290 371 Y C 2.244 178.299 175.900 0.259 0.000 1.137 371 Y CA 1.327 59.544 58.100 0.195 0.000 1.163 371 Y CB -0.221 38.333 38.460 0.157 0.000 0.988 371 Y HN 0.040 nan 8.280 nan 0.000 0.518 372 I N -1.056 119.792 120.570 0.462 0.000 2.194 372 I HA -0.386 3.784 4.170 -0.001 0.000 0.246 372 I C 2.295 178.708 176.117 0.494 0.000 1.093 372 I CA 1.931 63.515 61.300 0.472 0.000 1.355 372 I CB -0.521 37.798 38.000 0.531 0.000 1.046 372 I HN 0.260 nan 8.210 nan 0.000 0.413 373 Y N 1.750 122.190 120.300 0.233 0.000 2.220 373 Y HA -0.184 4.366 4.550 -0.001 0.000 0.291 373 Y C 2.394 178.275 175.900 -0.032 0.000 1.129 373 Y CA 1.490 59.504 58.100 -0.143 0.000 1.161 373 Y CB -0.253 37.904 38.460 -0.506 0.000 0.997 373 Y HN 0.143 nan 8.280 nan 0.000 0.522 374 E N -1.022 119.126 120.200 -0.087 0.000 2.150 374 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 374 E C 1.764 178.322 176.600 -0.069 0.000 0.985 374 E CA 1.311 57.597 56.400 -0.189 0.000 0.814 374 E CB -0.409 29.261 29.700 -0.049 0.000 0.752 374 E HN 0.687 nan 8.360 nan 0.000 0.466 375 Y N 0.856 121.161 120.300 0.008 0.000 2.184 375 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 375 Y C 2.068 178.028 175.900 0.100 0.000 1.129 375 Y CA 1.422 59.579 58.100 0.096 0.000 1.144 375 Y CB -0.002 38.532 38.460 0.123 0.000 0.995 375 Y HN -0.102 nan 8.280 nan 0.000 0.513 376 M N 0.082 119.802 119.600 0.200 0.000 2.557 376 M HA -0.170 4.309 4.480 -0.001 0.000 0.259 376 M C 1.857 178.108 176.300 -0.081 0.000 1.086 376 M CA 0.890 56.340 55.300 0.250 0.000 1.096 376 M CB -0.144 32.807 32.600 0.585 0.000 1.424 376 M HN 0.376 nan 8.290 nan 0.000 0.488 377 Q N 0.654 120.216 119.800 -0.397 0.000 1.994 377 Q HA -0.124 4.215 4.340 -0.001 0.000 0.198 377 Q C 1.963 177.776 176.000 -0.311 0.000 0.976 377 Q CA 1.390 56.912 55.803 -0.469 0.000 0.828 377 Q CB -0.337 28.007 28.738 -0.657 0.000 0.894 377 Q HN 0.460 nan 8.270 nan 0.000 0.432 378 K N -0.287 119.913 120.400 -0.333 0.000 2.089 378 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 378 K C 1.589 177.796 176.600 -0.657 0.000 1.048 378 K CA 1.674 57.684 56.287 -0.462 0.000 0.926 378 K CB -0.049 32.161 32.500 -0.484 0.000 0.714 378 K HN 0.180 nan 8.250 nan 0.000 0.448 379 Y N -2.525 117.410 120.300 -0.608 0.000 2.462 379 Y HA 0.106 4.656 4.550 -0.001 0.000 0.253 379 Y C -0.114 175.269 175.900 -0.861 0.000 1.095 379 Y CA -0.357 57.251 58.100 -0.821 0.000 1.283 379 Y CB 0.799 38.529 38.460 -1.217 0.000 1.138 379 Y HN -0.050 nan 8.280 nan 0.000 0.522 380 Y N -0.752 119.547 120.300 -0.002 0.000 2.490 380 Y HA 0.373 4.922 4.550 -0.001 0.000 0.346 380 Y C -2.384 173.544 175.900 0.047 0.000 1.023 380 Y CA -3.535 54.565 58.100 0.000 0.000 1.142 380 Y CB 0.300 38.851 38.460 0.152 0.000 1.126 380 Y HN -0.043 nan 8.280 nan 0.000 0.647 381 P HA -0.045 nan 4.420 nan 0.000 0.234 381 P C 0.113 177.511 177.300 0.163 0.000 1.167 381 P CA 1.142 64.299 63.100 0.094 0.000 0.763 381 P CB 0.217 31.907 31.700 -0.016 0.000 0.835 382 N N -1.817 116.916 118.700 0.056 0.000 2.453 382 N HA 0.078 4.818 4.740 -0.001 0.000 0.270 382 N C -0.542 174.947 175.510 -0.034 0.000 1.195 382 N CA -0.327 52.721 53.050 -0.005 0.000 0.902 382 N CB 0.054 38.503 38.487 -0.063 0.000 1.186 382 N HN 0.198 nan 8.380 nan 0.000 0.510 383 Y N 0.437 120.797 120.300 0.100 0.000 2.549 383 Y HA 0.354 4.904 4.550 -0.001 0.000 0.339 383 Y C 0.356 176.111 175.900 -0.242 0.000 1.053 383 Y CA -1.478 56.520 58.100 -0.169 0.000 1.105 383 Y CB 2.029 40.219 38.460 -0.450 0.000 1.258 383 Y HN -0.093 nan 8.280 nan 0.000 0.478 384 R N 2.104 122.582 120.500 -0.036 0.000 2.272 384 R HA 0.179 4.519 4.340 -0.001 0.000 0.334 384 R C -1.916 174.330 176.300 -0.091 0.000 1.117 384 R CA -0.074 56.018 56.100 -0.012 0.000 0.966 384 R CB -0.275 30.032 30.300 0.012 0.000 1.049 384 R HN 0.475 nan 8.270 nan 0.000 0.477 385 Y N 4.997 125.460 120.300 0.271 0.000 2.341 385 Y HA 0.325 4.875 4.550 -0.001 0.000 0.340 385 Y C 0.359 176.403 175.900 0.241 0.000 0.997 385 Y CA -0.532 57.769 58.100 0.335 0.000 1.149 385 Y CB 0.969 39.740 38.460 0.517 0.000 1.171 385 Y HN 0.336 nan 8.280 nan 0.000 0.494 386 I N 2.877 123.619 120.570 0.286 0.000 2.433 386 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 386 I C -0.979 175.184 176.117 0.077 0.000 1.001 386 I CA -0.794 60.596 61.300 0.150 0.000 1.119 386 I CB 1.526 39.518 38.000 -0.013 0.000 1.289 386 I HN 0.534 nan 8.210 nan 0.000 0.438 387 W N 3.919 125.202 121.300 -0.029 0.000 2.627 387 W HA 0.509 5.168 4.660 -0.001 0.000 0.339 387 W C 0.232 176.577 176.519 -0.291 0.000 1.058 387 W CA -0.352 56.891 57.345 -0.171 0.000 1.223 387 W CB 1.953 31.308 29.460 -0.174 0.000 1.389 387 W HN 0.269 nan 8.180 nan 0.000 0.541 388 S N 2.800 118.311 115.700 -0.315 0.000 2.454 388 S HA 0.804 5.274 4.470 -0.001 0.000 0.306 388 S C -1.361 172.945 174.600 -0.491 0.000 1.100 388 S CA -0.406 57.669 58.200 -0.208 0.000 1.087 388 S CB 0.150 63.367 63.200 0.029 0.000 1.019 388 S HN 0.234 nan 8.310 nan 0.000 0.480 389 F N 2.290 122.332 119.950 0.153 0.000 2.613 389 F HA 0.496 5.023 4.527 -0.001 0.000 0.310 389 F C 1.040 176.843 175.800 0.005 0.000 1.085 389 F CA -0.952 57.105 58.000 0.095 0.000 0.945 389 F CB 1.747 40.795 39.000 0.081 0.000 1.298 389 F HN 0.500 nan 8.300 nan 0.000 0.455 390 K N 0.338 120.846 120.400 0.180 0.000 2.057 390 K HA 0.012 4.332 4.320 -0.001 0.000 0.206 390 K C -0.195 176.434 176.600 0.048 0.000 1.050 390 K CA 1.170 57.487 56.287 0.049 0.000 0.935 390 K CB 0.002 32.516 32.500 0.022 0.000 0.715 390 K HN 0.396 nan 8.250 nan 0.000 0.439 391 N N 0.540 119.285 118.700 0.076 0.000 2.762 391 N HA 0.147 4.887 4.740 -0.001 0.000 0.252 391 N C -2.510 172.987 175.510 -0.022 0.000 1.269 391 N CA -1.098 51.961 53.050 0.016 0.000 0.799 391 N CB 1.617 40.091 38.487 -0.022 0.000 1.173 391 N HN -0.139 nan 8.380 nan 0.000 0.516 392 P HA -0.117 nan 4.420 nan 0.000 0.218 392 P C 0.763 177.943 177.300 -0.200 0.000 1.146 392 P CA 1.168 64.221 63.100 -0.078 0.000 0.813 392 P CB 0.501 32.251 31.700 0.084 0.000 0.778 393 D N -0.589 119.739 120.400 -0.120 0.000 2.218 393 D HA -0.102 4.537 4.640 -0.001 0.000 0.204 393 D C 1.258 177.464 176.300 -0.157 0.000 0.976 393 D CA 1.080 55.008 54.000 -0.120 0.000 0.853 393 D CB -0.270 40.486 40.800 -0.073 0.000 0.939 393 D HN 0.266 nan 8.370 nan 0.000 0.481 394 K N 0.225 120.519 120.400 -0.176 0.000 2.410 394 K HA 0.131 4.451 4.320 -0.001 0.000 0.200 394 K C -0.120 176.333 176.600 -0.244 0.000 1.023 394 K CA -0.108 56.078 56.287 -0.168 0.000 1.149 394 K CB 0.539 32.970 32.500 -0.116 0.000 0.859 394 K HN -0.020 nan 8.250 nan 0.000 0.514 395 N N 0.976 119.440 118.700 -0.394 0.000 2.399 395 N HA 0.156 4.896 4.740 -0.001 0.000 0.284 395 N C -1.120 174.068 175.510 -0.536 0.000 1.025 395 N CA -0.364 52.354 53.050 -0.554 0.000 0.885 395 N CB 2.472 40.279 38.487 -1.133 0.000 1.339 395 N HN -0.229 nan 8.380 nan 0.000 0.487 396 V N 2.508 122.178 119.914 -0.406 0.000 2.432 396 V HA 0.273 4.393 4.120 -0.001 0.000 0.271 396 V C 0.189 175.927 176.094 -0.594 0.000 1.046 396 V CA -0.448 61.618 62.300 -0.390 0.000 0.945 396 V CB 1.301 32.966 31.823 -0.264 0.000 0.992 396 V HN 0.284 nan 8.190 nan 0.000 0.471 397 V N 7.451 127.000 119.914 -0.608 0.000 2.378 397 V HA 0.398 4.517 4.120 -0.001 0.000 0.288 397 V C -2.078 173.705 176.094 -0.518 0.000 1.016 397 V CA -1.648 60.123 62.300 -0.882 0.000 0.840 397 V CB 1.477 32.820 31.823 -0.800 0.000 0.994 397 V HN 0.782 nan 8.190 nan 0.000 0.431 398 P HA 0.530 nan 4.420 nan 0.000 0.272 398 P C 0.589 177.861 177.300 -0.046 0.000 1.230 398 P CA 1.039 64.028 63.100 -0.185 0.000 0.788 398 P CB 0.666 32.294 31.700 -0.121 0.000 0.949 399 G N 0.975 109.752 108.800 -0.039 0.000 2.542 399 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.235 399 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.235 399 G C 0.980 175.918 174.900 0.063 0.000 1.286 399 G CA 0.216 45.316 45.100 0.000 0.000 0.904 399 G HN 0.688 nan 8.290 nan 0.000 0.577 400 S N 0.128 115.902 115.700 0.124 0.000 2.478 400 S HA 0.552 5.022 4.470 -0.001 0.000 0.222 400 S C 1.613 176.349 174.600 0.227 0.000 1.008 400 S CA 1.576 59.873 58.200 0.161 0.000 0.928 400 S CB -0.222 63.095 63.200 0.195 0.000 0.781 400 S HN 2.354 nan 8.310 nan 0.000 0.518 401 A N 2.609 125.624 122.820 0.325 0.000 2.561 401 A HA 0.294 4.614 4.320 -0.001 0.000 0.234 401 A C 0.490 178.192 177.584 0.196 0.000 1.055 401 A CA -0.081 52.155 52.037 0.333 0.000 0.756 401 A CB -0.170 19.019 19.000 0.314 0.000 0.986 401 A HN 0.741 nan 8.150 nan 0.000 0.505 402 E N 1.821 122.141 120.200 0.200 0.000 2.227 402 E HA 0.591 4.940 4.350 -0.001 0.000 0.268 402 E C -0.848 175.859 176.600 0.178 0.000 0.990 402 E CA -0.983 55.504 56.400 0.145 0.000 0.856 402 E CB 1.165 30.935 29.700 0.117 0.000 1.159 402 E HN 0.536 nan 8.360 nan 0.000 0.401 403 K N 0.827 121.325 120.400 0.164 0.000 2.156 403 K HA 0.511 4.831 4.320 -0.001 0.000 0.250 403 K C -0.637 176.078 176.600 0.192 0.000 0.955 403 K CA -1.049 55.386 56.287 0.247 0.000 0.855 403 K CB 2.120 34.770 32.500 0.250 0.000 1.101 403 K HN 0.525 nan 8.250 nan 0.000 0.434 404 V N -1.564 118.484 119.914 0.223 0.000 2.925 404 V HA 0.480 4.600 4.120 -0.001 0.000 0.311 404 V C -0.943 175.264 176.094 0.188 0.000 1.104 404 V CA -1.091 61.312 62.300 0.171 0.000 0.954 404 V CB 1.810 33.716 31.823 0.137 0.000 1.022 404 V HN 0.774 nan 8.190 nan 0.000 0.427 405 K N 3.411 123.879 120.400 0.114 0.000 2.227 405 K HA 0.495 4.815 4.320 -0.001 0.000 0.280 405 K C 0.240 176.764 176.600 -0.126 0.000 1.041 405 K CA -0.635 55.674 56.287 0.037 0.000 0.905 405 K CB 0.936 33.445 32.500 0.015 0.000 1.068 405 K HN 0.857 nan 8.250 nan 0.000 0.470 406 R N 3.211 123.530 120.500 -0.303 0.000 2.566 406 R HA -0.154 4.186 4.340 -0.001 0.000 0.273 406 R C 0.067 175.930 176.300 -0.728 0.000 0.981 406 R CA 0.910 56.477 56.100 -0.889 0.000 1.091 406 R CB -0.048 29.889 30.300 -0.604 0.000 0.924 406 R HN 0.894 nan 8.270 nan 0.000 0.411 407 N N 0.127 118.178 118.700 -1.081 0.000 2.776 407 N HA -0.182 4.557 4.740 -0.001 0.000 0.250 407 N C -0.716 174.752 175.510 -0.071 0.000 1.112 407 N CA 1.345 54.146 53.050 -0.415 0.000 0.733 407 N CB -0.653 37.714 38.487 -0.200 0.000 1.097 407 N HN 0.696 nan 8.380 nan 0.000 0.558 408 S N -1.520 114.136 115.700 -0.073 0.000 2.747 408 S HA 0.795 5.265 4.470 -0.001 0.000 0.300 408 S C 1.454 176.186 174.600 0.221 0.000 1.121 408 S CA -0.082 58.170 58.200 0.087 0.000 0.995 408 S CB 2.139 65.369 63.200 0.050 0.000 1.113 408 S HN 0.208 nan 8.310 nan 0.000 0.547 409 A N 0.927 123.871 122.820 0.206 0.000 1.883 409 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 409 A C 1.910 179.614 177.584 0.201 0.000 1.186 409 A CA 2.085 54.262 52.037 0.234 0.000 0.624 409 A CB -1.432 17.661 19.000 0.154 0.000 0.822 409 A HN 0.883 nan 8.150 nan 0.000 0.444 410 E N -1.235 119.047 120.200 0.137 0.000 2.118 410 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 410 E C 1.718 178.365 176.600 0.079 0.000 0.992 410 E CA 1.432 57.892 56.400 0.100 0.000 0.804 410 E CB -0.650 29.101 29.700 0.085 0.000 0.741 410 E HN 0.800 nan 8.360 nan 0.000 0.458 411 Y N -0.068 120.187 120.300 -0.075 0.000 2.128 411 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 411 Y C 1.684 177.464 175.900 -0.201 0.000 1.154 411 Y CA 1.687 59.675 58.100 -0.187 0.000 1.149 411 Y CB -0.364 37.883 38.460 -0.355 0.000 0.976 411 Y HN 0.057 nan 8.280 nan 0.000 0.505 412 Y N 0.215 120.495 120.300 -0.033 0.000 2.263 412 Y HA -0.187 4.362 4.550 -0.001 0.000 0.292 412 Y C 2.662 178.526 175.900 -0.060 0.000 1.130 412 Y CA 1.608 59.561 58.100 -0.245 0.000 1.179 412 Y CB -0.842 37.494 38.460 -0.207 0.000 0.998 412 Y HN 0.194 nan 8.280 nan 0.000 0.532 413 Q N -0.214 119.675 119.800 0.148 0.000 2.061 413 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 413 Q C 2.561 178.574 176.000 0.022 0.000 0.984 413 Q CA 1.675 57.547 55.803 0.114 0.000 0.846 413 Q CB -0.350 28.441 28.738 0.089 0.000 0.902 413 Q HN 0.516 nan 8.270 nan 0.000 0.421 414 A N -0.243 122.521 122.820 -0.094 0.000 1.865 414 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 414 A C 1.722 179.109 177.584 -0.329 0.000 1.191 414 A CA 1.514 53.409 52.037 -0.237 0.000 0.623 414 A CB -0.949 17.832 19.000 -0.365 0.000 0.826 414 A HN 0.462 nan 8.150 nan 0.000 0.444 415 Y N -0.316 119.764 120.300 -0.366 0.000 2.373 415 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 415 Y C 3.117 179.073 175.900 0.094 0.000 1.129 415 Y CA 1.289 59.162 58.100 -0.379 0.000 1.226 415 Y CB -0.211 37.760 38.460 -0.814 0.000 1.000 415 Y HN 0.380 nan 8.280 nan 0.000 0.549 416 S N -0.112 115.760 115.700 0.287 0.000 2.383 416 S HA -0.185 4.284 4.470 -0.001 0.000 0.227 416 S C 1.836 176.551 174.600 0.191 0.000 1.026 416 S CA 1.617 60.017 58.200 0.334 0.000 0.981 416 S CB -0.117 63.291 63.200 0.347 0.000 0.818 416 S HN 0.544 nan 8.310 nan 0.000 0.472 417 E N 0.678 120.945 120.200 0.111 0.000 2.170 417 E HA 0.263 4.613 4.350 -0.001 0.000 0.191 417 E C 0.801 177.426 176.600 0.043 0.000 0.981 417 E CA 0.371 56.806 56.400 0.057 0.000 0.830 417 E CB -0.049 29.666 29.700 0.025 0.000 0.775 417 E HN 0.579 nan 8.360 nan 0.000 0.470 418 A N 1.287 124.137 122.820 0.050 0.000 2.546 418 A HA -0.007 4.313 4.320 -0.001 0.000 0.243 418 A C 1.320 178.940 177.584 0.060 0.000 1.063 418 A CA 0.629 52.699 52.037 0.054 0.000 0.757 418 A CB 0.245 19.282 19.000 0.062 0.000 0.991 418 A HN 0.247 nan 8.150 nan 0.000 0.503 419 S N 1.982 117.683 115.700 0.001 0.000 2.496 419 S HA 0.052 4.522 4.470 -0.001 0.000 0.224 419 S C 0.439 174.884 174.600 -0.258 0.000 0.996 419 S CA 0.845 58.989 58.200 -0.094 0.000 0.927 419 S CB -0.255 62.920 63.200 -0.041 0.000 0.774 419 S HN 0.807 nan 8.310 nan 0.000 0.524 420 H N -0.686 118.343 119.070 -0.067 0.000 2.771 420 H HA 0.519 5.074 4.556 -0.001 0.000 0.361 420 H C -1.533 173.857 175.328 0.103 0.000 1.108 420 H CA -0.655 55.360 56.048 -0.055 0.000 1.201 420 H CB 0.703 30.417 29.762 -0.080 0.000 1.681 420 H HN 0.245 nan 8.280 nan 0.000 0.534 421 W N 3.199 124.448 121.300 -0.086 0.000 2.429 421 W HA 0.507 5.167 4.660 -0.001 0.000 0.314 421 W C -0.769 175.658 176.519 -0.153 0.000 1.062 421 W CA -0.836 56.391 57.345 -0.197 0.000 1.211 421 W CB 0.724 30.032 29.460 -0.255 0.000 1.305 421 W HN 0.216 nan 8.180 nan 0.000 0.476 422 V N 3.330 123.116 119.914 -0.213 0.000 2.398 422 V HA 0.637 4.757 4.120 -0.001 0.000 0.286 422 V C 0.028 176.028 176.094 -0.156 0.000 1.026 422 V CA -0.505 61.634 62.300 -0.269 0.000 0.868 422 V CB 1.170 32.521 31.823 -0.786 0.000 0.982 422 V HN 0.541 nan 8.190 nan 0.000 0.443 423 S N 2.775 118.485 115.700 0.018 0.000 2.607 423 S HA 0.470 4.940 4.470 -0.001 0.000 0.273 423 S C 0.039 174.602 174.600 -0.060 0.000 1.148 423 S CA -0.494 57.702 58.200 -0.006 0.000 0.833 423 S CB 1.810 65.073 63.200 0.105 0.000 1.130 423 S HN 0.889 nan 8.310 nan 0.000 0.470 424 N N 1.164 119.779 118.700 -0.141 0.000 2.177 424 N HA 0.430 5.170 4.740 -0.001 0.000 0.218 424 N C -0.294 175.104 175.510 -0.186 0.000 1.182 424 N CA 0.188 53.109 53.050 -0.215 0.000 0.882 424 N CB 0.861 39.107 38.487 -0.402 0.000 1.052 424 N HN 0.642 nan 8.380 nan 0.000 0.519 425 A N 0.241 123.019 122.820 -0.070 0.000 2.588 425 A HA 0.614 4.933 4.320 -0.001 0.000 0.290 425 A C -0.926 176.811 177.584 0.255 0.000 1.136 425 A CA -0.903 51.179 52.037 0.076 0.000 0.681 425 A CB 0.985 19.956 19.000 -0.048 0.000 1.282 425 A HN 0.124 nan 8.150 nan 0.000 0.421 426 R N 0.734 121.454 120.500 0.366 0.000 2.537 426 R HA 0.305 4.644 4.340 -0.001 0.000 0.281 426 R C 0.415 176.824 176.300 0.181 0.000 0.988 426 R CA 0.961 57.258 56.100 0.328 0.000 1.077 426 R CB 0.039 30.407 30.300 0.114 0.000 0.932 426 R HN 0.806 nan 8.270 nan 0.000 0.409 427 T N 0.878 115.562 114.554 0.216 0.000 2.943 427 T HA 0.436 4.786 4.350 -0.001 0.000 0.284 427 T C -2.363 172.251 174.700 -0.143 0.000 1.015 427 T CA -2.375 59.708 62.100 -0.028 0.000 1.042 427 T CB 1.646 70.411 68.868 -0.171 0.000 1.055 427 T HN 0.226 nan 8.240 nan 0.000 0.500 428 P HA 0.180 nan 4.420 nan 0.000 0.266 428 P C 0.833 177.828 177.300 -0.507 0.000 1.195 428 P CA -0.252 62.514 63.100 -0.556 0.000 0.768 428 P CB 0.354 31.373 31.700 -1.134 0.000 0.838 429 L N 2.051 123.075 121.223 -0.331 0.000 2.275 429 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 429 L C 1.884 178.705 176.870 -0.082 0.000 1.119 429 L CA 1.146 55.896 54.840 -0.150 0.000 0.790 429 L CB -0.765 41.252 42.059 -0.070 0.000 0.919 429 L HN 0.524 nan 8.230 nan 0.000 0.443 430 Y N -1.259 119.074 120.300 0.055 0.000 2.571 430 Y HA 0.102 4.651 4.550 -0.001 0.000 0.294 430 Y C 0.949 176.959 175.900 0.183 0.000 1.141 430 Y CA -0.440 57.722 58.100 0.104 0.000 1.308 430 Y CB -1.033 37.489 38.460 0.103 0.000 1.002 430 Y HN -0.044 nan 8.280 nan 0.000 0.551 431 L N 2.591 123.796 121.223 -0.030 0.000 2.349 431 L HA 0.164 4.503 4.340 -0.001 0.000 0.275 431 L C -0.400 176.647 176.870 0.294 0.000 1.115 431 L CA -0.207 54.701 54.840 0.112 0.000 0.820 431 L CB 0.404 42.240 42.059 -0.371 0.000 1.135 431 L HN 0.207 nan 8.230 nan 0.000 0.445 432 N N 3.656 122.635 118.700 0.465 0.000 2.437 432 N HA 0.101 4.841 4.740 -0.001 0.000 0.243 432 N C -0.304 175.412 175.510 0.343 0.000 1.041 432 N CA -0.161 53.075 53.050 0.310 0.000 0.940 432 N CB 1.244 39.830 38.487 0.165 0.000 1.133 432 N HN 0.369 nan 8.380 nan 0.000 0.506 433 K N 3.024 123.520 120.400 0.160 0.000 2.220 433 K HA 0.108 4.427 4.320 -0.001 0.000 0.283 433 K C -0.096 176.395 176.600 -0.181 0.000 1.098 433 K CA -0.191 55.945 56.287 -0.252 0.000 0.928 433 K CB 0.341 32.611 32.500 -0.383 0.000 1.214 433 K HN 0.364 nan 8.250 nan 0.000 0.442 434 K N 1.911 122.219 120.400 -0.154 0.000 2.180 434 K HA -0.032 4.288 4.320 -0.001 0.000 0.251 434 K C 0.847 177.352 176.600 -0.158 0.000 1.014 434 K CA -0.243 55.977 56.287 -0.113 0.000 0.913 434 K CB 0.528 32.985 32.500 -0.071 0.000 1.008 434 K HN 0.353 nan 8.250 nan 0.000 0.490 435 E N 0.815 120.944 120.200 -0.117 0.000 2.463 435 E HA -0.168 4.182 4.350 -0.001 0.000 0.201 435 E C 0.996 177.517 176.600 -0.132 0.000 1.045 435 E CA 0.883 57.212 56.400 -0.118 0.000 0.872 435 E CB -0.093 29.555 29.700 -0.087 0.000 0.797 435 E HN 0.391 nan 8.360 nan 0.000 0.538 436 N N -0.312 118.307 118.700 -0.135 0.000 2.353 436 N HA 0.017 4.756 4.740 -0.001 0.000 0.185 436 N C -0.501 174.894 175.510 -0.192 0.000 1.098 436 N CA 0.276 53.247 53.050 -0.132 0.000 0.872 436 N CB 0.418 38.849 38.487 -0.094 0.000 0.970 436 N HN 0.128 nan 8.380 nan 0.000 0.467 437 Q N -1.134 118.506 119.800 -0.266 0.000 2.399 437 Q HA 0.471 4.810 4.340 -0.001 0.000 0.276 437 Q C -1.113 174.620 176.000 -0.444 0.000 1.098 437 Q CA -0.717 54.849 55.803 -0.395 0.000 0.827 437 Q CB 2.109 30.540 28.738 -0.512 0.000 1.386 437 Q HN -0.043 nan 8.270 nan 0.000 0.443 438 T N 1.615 115.852 114.554 -0.528 0.000 2.791 438 T HA 0.231 4.581 4.350 -0.001 0.000 0.288 438 T C -1.573 172.997 174.700 -0.217 0.000 0.999 438 T CA -0.435 61.438 62.100 -0.379 0.000 0.952 438 T CB 0.326 68.926 68.868 -0.446 0.000 0.938 438 T HN 0.329 nan 8.240 nan 0.000 0.444 439 Y N 5.188 125.317 120.300 -0.285 0.000 2.491 439 Y HA 0.515 5.064 4.550 -0.001 0.000 0.334 439 Y C -0.766 175.140 175.900 0.009 0.000 0.969 439 Y CA -2.332 55.680 58.100 -0.146 0.000 1.241 439 Y CB -0.174 38.190 38.460 -0.160 0.000 1.105 439 Y HN 0.558 nan 8.280 nan 0.000 0.503 440 I N 6.050 126.816 120.570 0.327 0.000 2.312 440 I HA 0.156 4.326 4.170 -0.001 0.000 0.291 440 I C -0.284 175.796 176.117 -0.062 0.000 1.031 440 I CA -0.677 60.706 61.300 0.138 0.000 1.293 440 I CB 1.170 39.284 38.000 0.190 0.000 1.403 440 I HN 0.422 nan 8.210 nan 0.000 0.484 441 Q N 4.644 124.202 119.800 -0.404 0.000 2.368 441 Q HA 0.201 4.541 4.340 -0.001 0.000 0.256 441 Q C 0.772 176.558 176.000 -0.356 0.000 0.980 441 Q CA -0.388 55.006 55.803 -0.681 0.000 0.887 441 Q CB 1.388 29.036 28.738 -1.816 0.000 1.221 441 Q HN 0.779 nan 8.270 nan 0.000 0.458 442 T N 1.378 115.847 114.554 -0.142 0.000 3.035 442 T HA 0.019 4.369 4.350 -0.001 0.000 0.259 442 T C 0.690 175.508 174.700 0.197 0.000 1.078 442 T CA 0.098 62.237 62.100 0.064 0.000 1.132 442 T CB -0.379 68.552 68.868 0.105 0.000 0.900 442 T HN 0.692 nan 8.240 nan 0.000 0.480 443 W N 2.538 123.694 121.300 -0.241 0.000 3.025 443 W HA -0.291 4.369 4.660 -0.001 0.000 0.178 443 W C -0.148 176.259 176.519 -0.187 0.000 0.635 443 W CA 1.262 58.472 57.345 -0.225 0.000 0.468 443 W CB -0.867 28.446 29.460 -0.244 0.000 2.731 443 W HN 0.636 nan 8.180 nan 0.000 0.408 444 H N 0.851 119.618 119.070 -0.505 0.000 2.777 444 H HA 0.521 5.076 4.556 -0.001 0.000 0.244 444 H C 0.348 175.562 175.328 -0.191 0.000 1.185 444 H CA 0.293 56.070 56.048 -0.451 0.000 0.945 444 H CB 0.071 29.633 29.762 -0.333 0.000 1.994 444 H HN 0.989 nan 8.280 nan 0.000 0.638 445 G N 0.679 109.511 108.800 0.053 0.000 2.307 445 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.348 445 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.348 445 G C -0.831 174.452 174.900 0.639 0.000 1.603 445 G CA -0.846 44.516 45.100 0.437 0.000 0.961 445 G HN 0.131 nan 8.290 nan 0.000 0.686 446 T N 3.787 118.636 114.554 0.490 0.000 2.866 446 T HA 0.363 4.712 4.350 -0.001 0.000 0.293 446 T C -1.910 172.867 174.700 0.127 0.000 1.005 446 T CA 0.421 62.575 62.100 0.091 0.000 1.162 446 T CB 0.727 69.286 68.868 -0.515 0.000 0.968 446 T HN 0.409 nan 8.240 nan 0.000 0.530 447 P HA 0.381 nan 4.420 nan 0.000 0.278 447 P C 0.294 177.817 177.300 0.373 0.000 1.258 447 P CA -0.635 62.660 63.100 0.325 0.000 0.811 447 P CB 0.895 32.776 31.700 0.301 0.000 1.063 448 L N 0.102 121.555 121.223 0.383 0.000 2.688 448 L HA 0.375 4.714 4.340 -0.001 0.000 0.216 448 L C -0.018 176.876 176.870 0.039 0.000 1.036 448 L CA 0.954 55.937 54.840 0.238 0.000 0.906 448 L CB -0.021 42.084 42.059 0.078 0.000 1.501 448 L HN 0.066 nan 8.230 nan 0.000 0.489 449 K N 1.866 122.307 120.400 0.070 0.000 2.218 449 K HA 0.359 4.678 4.320 -0.001 0.000 0.276 449 K C -0.550 176.115 176.600 0.110 0.000 1.022 449 K CA -0.503 55.847 56.287 0.106 0.000 0.946 449 K CB 0.742 33.358 32.500 0.193 0.000 1.000 449 K HN 0.147 nan 8.250 nan 0.000 0.468 450 R N 2.426 122.841 120.500 -0.141 0.000 2.590 450 R HA 0.208 4.548 4.340 -0.001 0.000 0.274 450 R C -0.302 176.050 176.300 0.087 0.000 1.061 450 R CA -0.554 55.370 56.100 -0.294 0.000 1.081 450 R CB -0.364 29.637 30.300 -0.498 0.000 0.984 450 R HN 0.254 nan 8.270 nan 0.000 0.448 451 L N -0.414 120.919 121.223 0.183 0.000 2.303 451 L HA 0.857 5.197 4.340 -0.001 0.000 0.256 451 L C 0.656 177.513 176.870 -0.021 0.000 1.034 451 L CA -1.167 53.776 54.840 0.172 0.000 0.832 451 L CB 0.263 42.503 42.059 0.302 0.000 1.403 451 L HN 0.897 nan 8.230 nan 0.000 0.419 452 A N 0.673 123.479 122.820 -0.023 0.000 5.481 452 A HA -0.395 3.925 4.320 -0.001 0.000 0.318 452 A C 1.647 179.146 177.584 -0.141 0.000 1.837 452 A CA 1.699 53.541 52.037 -0.326 0.000 0.717 452 A CB -2.127 16.370 19.000 -0.838 0.000 1.349 452 A HN 1.176 nan 8.150 nan 0.000 0.388 453 N N 0.238 118.667 118.700 -0.452 0.000 2.111 453 N HA -0.188 4.551 4.740 -0.001 0.000 0.197 453 N C 0.954 176.336 175.510 -0.212 0.000 1.011 453 N CA 2.503 55.273 53.050 -0.467 0.000 0.880 453 N CB -0.591 37.166 38.487 -1.217 0.000 1.031 453 N HN 0.584 nan 8.380 nan 0.000 0.444 454 D N -0.365 119.916 120.400 -0.199 0.000 2.363 454 D HA -0.002 4.638 4.640 -0.001 0.000 0.226 454 D C 0.362 176.634 176.300 -0.046 0.000 1.020 454 D CA 0.136 54.084 54.000 -0.087 0.000 0.892 454 D CB -0.081 40.728 40.800 0.015 0.000 0.900 454 D HN 0.410 nan 8.370 nan 0.000 0.531 455 M N 0.356 119.950 119.600 -0.009 0.000 2.238 455 M HA 0.037 4.517 4.480 -0.001 0.000 0.347 455 M C 1.457 177.763 176.300 0.010 0.000 1.173 455 M CA 0.064 55.372 55.300 0.013 0.000 1.147 455 M CB 1.475 34.110 32.600 0.059 0.000 1.547 455 M HN -0.324 nan 8.290 nan 0.000 0.455 456 K N 2.174 122.569 120.400 -0.007 0.000 2.044 456 K HA 0.179 4.499 4.320 -0.001 0.000 0.204 456 K C -0.035 176.568 176.600 0.006 0.000 1.045 456 K CA 0.783 57.066 56.287 -0.006 0.000 0.951 456 K CB 0.480 32.966 32.500 -0.023 0.000 0.738 456 K HN 0.529 nan 8.250 nan 0.000 0.443 457 V N -0.705 119.206 119.914 -0.005 0.000 3.159 457 V HA 0.538 4.658 4.120 -0.001 0.000 0.308 457 V C -1.733 174.345 176.094 -0.027 0.000 1.190 457 V CA -0.859 61.437 62.300 -0.005 0.000 1.037 457 V CB 2.502 34.318 31.823 -0.012 0.000 1.060 457 V HN -0.202 nan 8.190 nan 0.000 0.437 458 V N 4.603 124.496 119.914 -0.036 0.000 2.818 458 V HA 0.302 4.422 4.120 -0.001 0.000 0.256 458 V C 0.190 176.253 176.094 -0.051 0.000 0.925 458 V CA -0.470 61.781 62.300 -0.081 0.000 0.908 458 V CB 1.373 33.071 31.823 -0.208 0.000 1.052 458 V HN 0.924 nan 8.190 nan 0.000 0.498 459 R N 2.446 122.927 120.500 -0.032 0.000 3.907 459 R HA 0.329 4.668 4.340 -0.001 0.000 0.241 459 R C -0.184 176.111 176.300 -0.009 0.000 1.784 459 R CA -0.283 55.809 56.100 -0.013 0.000 1.509 459 R CB -0.145 30.149 30.300 -0.011 0.000 1.275 459 R HN 0.427 nan 8.270 nan 0.000 0.642 460 M N 3.099 122.687 119.600 -0.019 0.000 2.108 460 M HA 0.245 4.725 4.480 -0.001 0.000 0.347 460 M C -1.946 174.370 176.300 0.026 0.000 1.326 460 M CA -2.757 52.541 55.300 -0.003 0.000 1.126 460 M CB 1.065 33.649 32.600 -0.027 0.000 1.606 460 M HN 0.145 nan 8.290 nan 0.000 0.462 461 P HA -0.032 nan 4.420 nan 0.000 0.265 461 P C 0.925 178.255 177.300 0.050 0.000 1.167 461 P CA 1.113 64.234 63.100 0.035 0.000 0.760 461 P CB 0.347 32.065 31.700 0.030 0.000 0.783 462 G N 0.638 109.467 108.800 0.049 0.000 2.205 462 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.261 462 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.261 462 G C 0.279 175.224 174.900 0.075 0.000 0.980 462 G CA 0.547 45.681 45.100 0.058 0.000 0.632 462 G HN 0.918 nan 8.290 nan 0.000 0.533 463 T N -0.551 114.054 114.554 0.085 0.000 2.923 463 T HA 0.594 4.944 4.350 -0.001 0.000 0.311 463 T C -0.327 174.436 174.700 0.107 0.000 1.183 463 T CA 0.766 62.935 62.100 0.115 0.000 1.020 463 T CB 1.810 70.788 68.868 0.184 0.000 1.165 463 T HN 0.914 nan 8.240 nan 0.000 0.482 464 T N 1.548 116.172 114.554 0.117 0.000 2.867 464 T HA 0.365 4.714 4.350 -0.001 0.000 0.282 464 T C 1.626 176.414 174.700 0.147 0.000 1.000 464 T CA 0.033 62.194 62.100 0.103 0.000 1.042 464 T CB 0.911 69.828 68.868 0.081 0.000 0.973 464 T HN 0.596 nan 8.240 nan 0.000 0.465 465 T N 5.405 120.030 114.554 0.119 0.000 2.649 465 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 465 T C -1.011 173.812 174.700 0.205 0.000 1.036 465 T CA 2.127 64.317 62.100 0.151 0.000 1.157 465 T CB -1.123 67.801 68.868 0.094 0.000 0.861 465 T HN 0.610 nan 8.240 nan 0.000 0.445 466 P HA 0.001 nan 4.420 nan 0.000 0.216 466 P C 1.460 178.846 177.300 0.144 0.000 1.153 466 P CA 1.095 64.279 63.100 0.140 0.000 0.844 466 P CB 0.002 31.758 31.700 0.093 0.000 0.787 467 K N -1.132 119.350 120.400 0.136 0.000 2.057 467 K HA -0.218 4.102 4.320 -0.001 0.000 0.207 467 K C 2.229 178.924 176.600 0.159 0.000 1.049 467 K CA 1.266 57.624 56.287 0.117 0.000 0.931 467 K CB -1.013 31.548 32.500 0.102 0.000 0.714 467 K HN -0.041 nan 8.250 nan 0.000 0.440 468 Y N 1.523 121.892 120.300 0.116 0.000 2.114 468 Y HA -0.308 4.242 4.550 -0.001 0.000 0.282 468 Y C 1.640 177.683 175.900 0.238 0.000 1.165 468 Y CA 2.139 60.343 58.100 0.174 0.000 1.148 468 Y CB 0.037 38.614 38.460 0.195 0.000 0.972 468 Y HN 0.022 nan 8.280 nan 0.000 0.504 469 K N -0.238 120.350 120.400 0.313 0.000 2.057 469 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 469 K C 2.275 178.898 176.600 0.038 0.000 1.050 469 K CA 1.457 57.917 56.287 0.289 0.000 0.935 469 K CB -0.300 32.440 32.500 0.400 0.000 0.715 469 K HN 0.321 nan 8.250 nan 0.000 0.439 470 R N 1.617 122.111 120.500 -0.010 0.000 2.094 470 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 470 R C 1.859 178.055 176.300 -0.173 0.000 1.137 470 R CA 2.125 58.146 56.100 -0.131 0.000 0.943 470 R CB -0.285 29.973 30.300 -0.070 0.000 0.850 470 R HN 0.105 nan 8.270 nan 0.000 0.433 471 N N -0.094 118.541 118.700 -0.108 0.000 2.104 471 N HA -0.186 4.554 4.740 -0.001 0.000 0.190 471 N C 1.537 176.937 175.510 -0.183 0.000 1.024 471 N CA 1.408 54.375 53.050 -0.138 0.000 0.853 471 N CB -0.551 37.869 38.487 -0.111 0.000 1.008 471 N HN 0.174 nan 8.380 nan 0.000 0.424 472 F N 2.157 121.920 119.950 -0.312 0.000 2.069 472 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 472 F C 2.292 177.876 175.800 -0.360 0.000 1.113 472 F CA 1.283 59.121 58.000 -0.271 0.000 1.214 472 F CB -0.678 38.243 39.000 -0.130 0.000 0.978 472 F HN 0.073 nan 8.300 nan 0.000 0.474 473 N N 0.586 119.072 118.700 -0.358 0.000 2.120 473 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 473 N C 1.976 177.177 175.510 -0.514 0.000 1.024 473 N CA 1.454 53.986 53.050 -0.862 0.000 0.852 473 N CB -0.304 37.180 38.487 -1.672 0.000 1.003 473 N HN 0.235 nan 8.380 nan 0.000 0.424 474 R N -0.125 120.149 120.500 -0.376 0.000 2.117 474 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 474 R C 1.921 178.058 176.300 -0.271 0.000 1.143 474 R CA 1.758 57.694 56.100 -0.273 0.000 0.968 474 R CB -0.204 29.981 30.300 -0.191 0.000 0.863 474 R HN 0.382 nan 8.270 nan 0.000 0.444 475 E N -0.071 119.941 120.200 -0.313 0.000 2.112 475 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 475 E C 1.730 177.889 176.600 -0.735 0.000 0.979 475 E CA 1.887 58.077 56.400 -0.350 0.000 0.814 475 E CB -0.101 29.416 29.700 -0.306 0.000 0.762 475 E HN 0.329 nan 8.360 nan 0.000 0.460 476 T N -1.699 112.300 114.554 -0.925 0.000 3.023 476 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 476 T C 1.926 176.210 174.700 -0.692 0.000 1.093 476 T CA 1.003 62.236 62.100 -1.443 0.000 1.129 476 T CB -0.671 67.561 68.868 -1.059 0.000 0.899 476 T HN 0.184 nan 8.240 nan 0.000 0.491 477 S N 1.859 117.304 115.700 -0.425 0.000 2.469 477 S HA -0.036 4.434 4.470 -0.001 0.000 0.238 477 S C 1.984 176.472 174.600 -0.187 0.000 0.998 477 S CA 0.148 58.201 58.200 -0.245 0.000 0.957 477 S CB -0.541 62.533 63.200 -0.211 0.000 0.764 477 S HN 0.622 nan 8.310 nan 0.000 0.514 478 R N -0.511 119.862 120.500 -0.212 0.000 2.276 478 R HA 0.116 4.455 4.340 -0.001 0.000 0.196 478 R C -0.410 175.939 176.300 0.081 0.000 0.961 478 R CA 0.003 56.093 56.100 -0.017 0.000 1.024 478 R CB -0.007 30.379 30.300 0.144 0.000 0.940 478 R HN 0.423 nan 8.270 nan 0.000 0.480 479 W N 2.384 123.525 121.300 -0.265 0.000 2.419 479 W HA 0.110 4.770 4.660 -0.001 0.000 0.312 479 W C 0.618 176.965 176.519 -0.287 0.000 1.323 479 W CA -1.286 55.805 57.345 -0.423 0.000 1.293 479 W CB 0.115 29.311 29.460 -0.439 0.000 1.324 479 W HN 0.039 nan 8.180 nan 0.000 0.512 480 D N 1.538 121.877 120.400 -0.103 0.000 2.183 480 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 480 D C -0.238 175.779 176.300 -0.472 0.000 0.962 480 D CA 1.469 55.276 54.000 -0.322 0.000 0.849 480 D CB 0.349 40.896 40.800 -0.422 0.000 0.978 480 D HN 0.190 nan 8.370 nan 0.000 0.488 481 Y N -0.304 119.984 120.300 -0.019 0.000 2.477 481 Y HA 0.473 5.023 4.550 -0.001 0.000 0.347 481 Y C -0.641 175.198 175.900 -0.101 0.000 0.981 481 Y CA -1.187 56.901 58.100 -0.020 0.000 1.033 481 Y CB 2.054 40.522 38.460 0.013 0.000 1.245 481 Y HN -0.267 nan 8.280 nan 0.000 0.455 482 L N 4.252 125.538 121.223 0.104 0.000 2.439 482 L HA 0.634 4.973 4.340 -0.001 0.000 0.270 482 L C -1.383 175.507 176.870 0.034 0.000 0.972 482 L CA -0.577 54.237 54.840 -0.044 0.000 0.836 482 L CB 1.015 43.061 42.059 -0.022 0.000 1.255 482 L HN 0.582 nan 8.230 nan 0.000 0.404 483 I N 3.384 123.973 120.570 0.032 0.000 2.496 483 I HA 0.280 4.450 4.170 -0.001 0.000 0.285 483 I C 0.420 176.613 176.117 0.128 0.000 1.080 483 I CA 0.060 61.399 61.300 0.065 0.000 1.404 483 I CB 1.398 39.468 38.000 0.116 0.000 1.403 483 I HN 0.715 nan 8.210 nan 0.000 0.539 484 S N 7.076 122.791 115.700 0.025 0.000 2.503 484 S HA 0.535 5.005 4.470 -0.001 0.000 0.301 484 S C -2.004 172.435 174.600 -0.269 0.000 1.087 484 S CA -1.593 56.613 58.200 0.010 0.000 1.042 484 S CB 1.765 64.977 63.200 0.020 0.000 1.043 484 S HN 0.344 nan 8.310 nan 0.000 0.489 485 P HA 0.209 nan 4.420 nan 0.000 0.234 485 P C -0.837 176.318 177.300 -0.242 0.000 1.175 485 P CA 0.474 63.316 63.100 -0.430 0.000 0.801 485 P CB -0.103 31.342 31.700 -0.425 0.000 0.891 486 N N -3.460 115.113 118.700 -0.213 0.000 3.127 486 N HA 0.229 4.968 4.740 -0.001 0.000 0.239 486 N C 0.328 175.726 175.510 -0.187 0.000 1.407 486 N CA -0.876 52.064 53.050 -0.183 0.000 0.891 486 N CB 0.387 38.780 38.487 -0.156 0.000 1.447 486 N HN -0.439 nan 8.380 nan 0.000 0.507 487 R N -0.021 120.375 120.500 -0.173 0.000 2.091 487 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 487 R C 1.563 177.749 176.300 -0.190 0.000 1.136 487 R CA 1.725 57.723 56.100 -0.169 0.000 0.959 487 R CB -1.194 29.016 30.300 -0.150 0.000 0.856 487 R HN 0.718 nan 8.270 nan 0.000 0.437 488 Y N 0.402 120.517 120.300 -0.309 0.000 2.069 488 Y HA -0.279 4.270 4.550 -0.001 0.000 0.278 488 Y C 2.156 177.812 175.900 -0.407 0.000 1.175 488 Y CA 2.522 60.437 58.100 -0.308 0.000 1.134 488 Y CB -0.645 37.658 38.460 -0.262 0.000 0.965 488 Y HN 0.132 nan 8.280 nan 0.000 0.498 489 S N -0.753 114.670 115.700 -0.462 0.000 2.423 489 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 489 S C 1.846 175.788 174.600 -1.096 0.000 1.014 489 S CA 1.375 59.008 58.200 -0.944 0.000 0.965 489 S CB -0.439 62.269 63.200 -0.819 0.000 0.785 489 S HN 0.605 nan 8.310 nan 0.000 0.495 490 T N 2.300 116.509 114.554 -0.575 0.000 2.701 490 T HA -0.075 4.275 4.350 -0.001 0.000 0.263 490 T C 1.641 176.155 174.700 -0.310 0.000 1.040 490 T CA 1.132 63.037 62.100 -0.324 0.000 1.147 490 T CB -0.325 68.435 68.868 -0.180 0.000 0.865 490 T HN 0.491 nan 8.240 nan 0.000 0.426 491 E N 0.371 120.369 120.200 -0.337 0.000 2.209 491 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 491 E C 1.959 178.322 176.600 -0.395 0.000 0.993 491 E CA 0.771 56.989 56.400 -0.304 0.000 0.819 491 E CB -0.235 29.300 29.700 -0.275 0.000 0.745 491 E HN 0.500 nan 8.360 nan 0.000 0.477 492 I N -0.147 120.061 120.570 -0.604 0.000 2.260 492 I HA -0.183 3.987 4.170 -0.001 0.000 0.237 492 I C 1.743 177.551 176.117 -0.515 0.000 1.075 492 I CA 0.423 61.280 61.300 -0.738 0.000 1.376 492 I CB -0.168 37.129 38.000 -1.172 0.000 1.107 492 I HN 0.008 nan 8.210 nan 0.000 0.420 493 F N 1.439 121.086 119.950 -0.506 0.000 2.111 493 F HA -0.306 4.221 4.527 -0.001 0.000 0.300 493 F C 2.671 178.316 175.800 -0.259 0.000 1.088 493 F CA 1.718 59.473 58.000 -0.408 0.000 1.243 493 F CB -1.348 37.591 39.000 -0.102 0.000 0.996 493 F HN 0.076 nan 8.300 nan 0.000 0.483 494 R N 0.213 120.699 120.500 -0.023 0.000 2.103 494 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 494 R C 2.527 178.749 176.300 -0.129 0.000 1.142 494 R CA 2.056 58.129 56.100 -0.044 0.000 0.960 494 R CB -0.539 29.717 30.300 -0.072 0.000 0.858 494 R HN 0.286 nan 8.270 nan 0.000 0.439 495 S N -0.818 114.741 115.700 -0.236 0.000 2.356 495 S HA 0.068 4.538 4.470 -0.001 0.000 0.219 495 S C 2.058 176.339 174.600 -0.533 0.000 1.036 495 S CA 0.649 58.656 58.200 -0.322 0.000 0.965 495 S CB -0.283 62.750 63.200 -0.277 0.000 0.864 495 S HN 0.499 nan 8.310 nan 0.000 0.471 496 A N 0.127 122.614 122.820 -0.555 0.000 1.972 496 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 496 A C 1.718 178.776 177.584 -0.878 0.000 1.169 496 A CA 1.067 52.662 52.037 -0.737 0.000 0.635 496 A CB -0.764 17.798 19.000 -0.730 0.000 0.810 496 A HN 0.700 nan 8.150 nan 0.000 0.446 497 F N -3.124 116.546 119.950 -0.467 0.000 2.678 497 F HA 0.139 4.665 4.527 -0.001 0.000 0.305 497 F C -0.095 175.804 175.800 0.165 0.000 1.090 497 F CA -0.616 57.263 58.000 -0.201 0.000 1.272 497 F CB 0.317 39.232 39.000 -0.142 0.000 1.060 497 F HN 0.323 nan 8.300 nan 0.000 0.576 498 W N 0.651 121.959 121.300 0.013 0.000 5.563 498 W HA -0.218 4.442 4.660 -0.001 0.000 0.396 498 W C -0.396 176.117 176.519 -0.010 0.000 1.519 498 W CA -0.177 57.155 57.345 -0.021 0.000 0.953 498 W CB -2.050 27.379 29.460 -0.052 0.000 2.691 498 W HN -0.083 nan 8.180 nan 0.000 1.444 499 M N 0.290 119.993 119.600 0.171 0.000 2.342 499 M HA 0.255 4.734 4.480 -0.001 0.000 0.332 499 M C 0.565 176.915 176.300 0.084 0.000 1.166 499 M CA 0.039 55.423 55.300 0.139 0.000 1.086 499 M CB 0.654 33.361 32.600 0.179 0.000 1.541 499 M HN -0.132 nan 8.290 nan 0.000 0.462 500 D N 1.171 121.610 120.400 0.066 0.000 2.233 500 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 500 D C 0.725 177.051 176.300 0.043 0.000 1.074 500 D CA -0.279 53.745 54.000 0.040 0.000 0.838 500 D CB 1.171 41.985 40.800 0.024 0.000 1.124 500 D HN 0.633 nan 8.370 nan 0.000 0.475 501 E N 1.738 121.955 120.200 0.029 0.000 2.171 501 E HA -0.252 4.097 4.350 -0.001 0.000 0.197 501 E C 0.821 177.444 176.600 0.038 0.000 0.997 501 E CA 1.202 57.619 56.400 0.028 0.000 0.810 501 E CB 0.220 29.922 29.700 0.004 0.000 0.738 501 E HN 0.461 nan 8.360 nan 0.000 0.467 502 E N -0.340 119.880 120.200 0.033 0.000 2.333 502 E HA -0.203 4.147 4.350 -0.001 0.000 0.200 502 E C 1.740 178.380 176.600 0.067 0.000 1.010 502 E CA 0.744 57.169 56.400 0.041 0.000 0.841 502 E CB 0.013 29.728 29.700 0.025 0.000 0.757 502 E HN 0.234 nan 8.360 nan 0.000 0.508 503 R N -0.212 120.329 120.500 0.068 0.000 2.397 503 R HA 0.238 4.578 4.340 -0.001 0.000 0.241 503 R C 0.300 176.686 176.300 0.143 0.000 0.914 503 R CA -0.138 56.014 56.100 0.088 0.000 1.071 503 R CB 0.670 30.988 30.300 0.031 0.000 1.116 503 R HN 0.049 nan 8.270 nan 0.000 0.524 504 I N 2.100 122.739 120.570 0.116 0.000 2.342 504 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 504 I C -0.065 176.094 176.117 0.071 0.000 1.010 504 I CA -0.257 61.110 61.300 0.112 0.000 1.308 504 I CB 1.242 39.308 38.000 0.109 0.000 1.400 504 I HN -0.112 nan 8.210 nan 0.000 0.488 505 L N 7.252 128.501 121.223 0.043 0.000 2.321 505 L HA 0.306 4.645 4.340 -0.001 0.000 0.272 505 L C 0.255 177.044 176.870 -0.135 0.000 1.050 505 L CA -0.319 54.480 54.840 -0.068 0.000 0.893 505 L CB 0.160 42.151 42.059 -0.115 0.000 1.272 505 L HN 0.585 nan 8.230 nan 0.000 0.435 506 E N 4.234 124.353 120.200 -0.135 0.000 1.881 506 E HA 0.038 4.387 4.350 -0.001 0.000 0.264 506 E C 0.830 177.295 176.600 -0.225 0.000 1.243 506 E CA 0.105 56.409 56.400 -0.160 0.000 0.965 506 E CB 0.379 30.000 29.700 -0.133 0.000 1.055 506 E HN 0.650 nan 8.360 nan 0.000 0.412 507 I N -0.997 119.422 120.570 -0.253 0.000 4.526 507 I HA 0.374 4.543 4.170 -0.001 0.000 0.330 507 I C 0.762 176.764 176.117 -0.191 0.000 1.323 507 I CA -0.353 60.779 61.300 -0.280 0.000 1.218 507 I CB 0.648 38.388 38.000 -0.433 0.000 1.233 507 I HN 0.418 nan 8.210 nan 0.000 0.430 508 G N 1.493 110.168 108.800 -0.209 0.000 2.699 508 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.686 508 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.686 508 G C -1.212 173.613 174.900 -0.124 0.000 1.301 508 G CA -0.771 44.213 45.100 -0.194 0.000 0.816 508 G HN 0.173 nan 8.290 nan 0.000 0.595 509 Y N 1.087 121.413 120.300 0.044 0.000 2.304 509 Y HA 0.425 4.974 4.550 -0.001 0.000 0.328 509 Y C -0.771 175.147 175.900 0.030 0.000 1.123 509 Y CA -1.571 56.567 58.100 0.063 0.000 1.218 509 Y CB 1.123 39.649 38.460 0.109 0.000 1.207 509 Y HN 0.271 nan 8.280 nan 0.000 0.495 510 P HA -0.207 nan 4.420 nan 0.000 0.216 510 P C 1.235 178.493 177.300 -0.069 0.000 1.150 510 P CA 2.040 65.204 63.100 0.106 0.000 0.837 510 P CB 0.174 31.991 31.700 0.195 0.000 0.786 511 R N -0.750 119.740 120.500 -0.016 0.000 2.200 511 R HA -0.063 4.276 4.340 -0.001 0.000 0.234 511 R C 1.127 177.317 176.300 -0.183 0.000 1.127 511 R CA 1.504 57.482 56.100 -0.202 0.000 0.989 511 R CB -1.139 29.189 30.300 0.048 0.000 0.869 511 R HN 0.138 nan 8.270 nan 0.000 0.459 512 N N 0.615 119.323 118.700 0.013 0.000 2.322 512 N HA -0.023 4.716 4.740 -0.001 0.000 0.194 512 N C 0.138 175.661 175.510 0.022 0.000 1.126 512 N CA 0.344 53.445 53.050 0.084 0.000 0.845 512 N CB 0.223 38.825 38.487 0.190 0.000 0.976 512 N HN 0.240 nan 8.380 nan 0.000 0.475 513 D N 0.347 120.702 120.400 -0.074 0.000 2.104 513 D HA -0.130 4.510 4.640 -0.001 0.000 0.194 513 D C 2.066 178.366 176.300 0.000 0.000 0.994 513 D CA 1.076 55.056 54.000 -0.034 0.000 0.830 513 D CB -0.156 40.622 40.800 -0.036 0.000 0.959 513 D HN 0.204 nan 8.370 nan 0.000 0.452 514 V N -0.650 119.248 119.914 -0.027 0.000 2.720 514 V HA -0.151 3.969 4.120 -0.001 0.000 0.256 514 V C 2.362 178.529 176.094 0.123 0.000 1.082 514 V CA 1.029 63.373 62.300 0.073 0.000 1.101 514 V CB -1.001 30.919 31.823 0.161 0.000 0.693 514 V HN 0.144 nan 8.190 nan 0.000 0.479 515 L N -0.495 120.801 121.223 0.121 0.000 2.275 515 L HA -0.067 4.273 4.340 -0.001 0.000 0.215 515 L C 2.443 179.379 176.870 0.110 0.000 1.119 515 L CA 0.968 55.895 54.840 0.144 0.000 0.790 515 L CB -0.368 41.790 42.059 0.165 0.000 0.919 515 L HN 0.285 nan 8.230 nan 0.000 0.443 516 V N -0.687 119.282 119.914 0.092 0.000 2.521 516 V HA -0.054 4.065 4.120 -0.001 0.000 0.239 516 V C 1.904 178.039 176.094 0.068 0.000 1.053 516 V CA 1.053 63.401 62.300 0.081 0.000 1.073 516 V CB -0.267 31.601 31.823 0.074 0.000 0.746 516 V HN 0.428 nan 8.190 nan 0.000 0.476 517 N N 0.721 119.457 118.700 0.060 0.000 2.396 517 N HA -0.041 4.699 4.740 -0.001 0.000 0.180 517 N C 1.382 176.918 175.510 0.045 0.000 1.028 517 N CA 0.778 53.856 53.050 0.047 0.000 0.893 517 N CB 0.018 38.527 38.487 0.037 0.000 0.967 517 N HN 0.409 nan 8.380 nan 0.000 0.440 518 R N -0.135 120.406 120.500 0.070 0.000 2.535 518 R HA 0.322 4.662 4.340 -0.001 0.000 0.323 518 R C 1.011 177.408 176.300 0.162 0.000 0.979 518 R CA -0.064 56.092 56.100 0.094 0.000 1.120 518 R CB 0.324 30.654 30.300 0.049 0.000 1.306 518 R HN 0.029 nan 8.270 nan 0.000 0.540 519 A N 1.351 124.248 122.820 0.128 0.000 2.272 519 A HA -0.124 4.195 4.320 -0.001 0.000 0.213 519 A C 1.120 178.767 177.584 0.106 0.000 1.183 519 A CA 1.234 53.343 52.037 0.120 0.000 0.719 519 A CB -0.166 18.883 19.000 0.082 0.000 0.771 519 A HN 0.174 nan 8.150 nan 0.000 0.484 520 N N -0.975 117.786 118.700 0.103 0.000 2.168 520 N HA 0.030 4.770 4.740 -0.001 0.000 0.216 520 N C -0.419 175.150 175.510 0.099 0.000 1.259 520 N CA -0.081 53.021 53.050 0.086 0.000 0.902 520 N CB 0.126 38.650 38.487 0.061 0.000 1.079 520 N HN 0.262 nan 8.380 nan 0.000 0.507 521 D N 2.378 122.856 120.400 0.130 0.000 2.482 521 D HA 0.008 4.648 4.640 -0.001 0.000 0.244 521 D C 1.170 177.575 176.300 0.176 0.000 1.242 521 D CA 0.192 54.278 54.000 0.142 0.000 1.097 521 D CB 0.438 41.322 40.800 0.140 0.000 1.109 521 D HN 0.015 nan 8.370 nan 0.000 0.510 522 Q N 1.920 121.792 119.800 0.119 0.000 2.112 522 Q HA -0.228 4.111 4.340 -0.001 0.000 0.206 522 Q C 1.596 177.660 176.000 0.107 0.000 0.987 522 Q CA 1.138 57.000 55.803 0.100 0.000 0.858 522 Q CB -0.052 28.727 28.738 0.069 0.000 0.905 522 Q HN 0.704 nan 8.270 nan 0.000 0.420 523 E N -0.551 119.717 120.200 0.112 0.000 2.171 523 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 523 E C 1.667 178.363 176.600 0.160 0.000 0.997 523 E CA 1.152 57.620 56.400 0.113 0.000 0.810 523 E CB -0.126 29.636 29.700 0.103 0.000 0.738 523 E HN 0.375 nan 8.360 nan 0.000 0.467 524 Y N 0.279 120.612 120.300 0.054 0.000 2.301 524 Y HA 0.090 4.639 4.550 -0.001 0.000 0.295 524 Y C 1.776 177.720 175.900 0.073 0.000 1.119 524 Y CA 0.824 58.963 58.100 0.065 0.000 1.162 524 Y CB -0.067 38.436 38.460 0.072 0.000 1.046 524 Y HN -0.014 nan 8.280 nan 0.000 0.538 525 L N 0.076 121.328 121.223 0.049 0.000 2.131 525 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 525 L C 1.880 178.721 176.870 -0.047 0.000 1.092 525 L CA 1.476 56.295 54.840 -0.035 0.000 0.759 525 L CB -0.451 41.642 42.059 0.055 0.000 0.903 525 L HN 0.170 nan 8.230 nan 0.000 0.435 526 D N -0.165 120.235 120.400 -0.000 0.000 2.123 526 D HA -0.149 4.491 4.640 -0.001 0.000 0.200 526 D C 2.107 178.404 176.300 -0.005 0.000 0.976 526 D CA 0.941 54.945 54.000 0.007 0.000 0.831 526 D CB 0.005 40.824 40.800 0.031 0.000 0.974 526 D HN 0.362 nan 8.370 nan 0.000 0.469 527 E N 0.275 120.468 120.200 -0.011 0.000 2.085 527 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 527 E C 2.279 178.874 176.600 -0.009 0.000 0.994 527 E CA 0.544 56.945 56.400 0.003 0.000 0.801 527 E CB -0.026 29.686 29.700 0.021 0.000 0.743 527 E HN 0.288 nan 8.360 nan 0.000 0.453 528 I N 0.623 121.133 120.570 -0.101 0.000 2.142 528 I HA -0.293 3.876 4.170 -0.001 0.000 0.240 528 I C 2.502 178.607 176.117 -0.021 0.000 1.078 528 I CA 1.236 62.491 61.300 -0.074 0.000 1.343 528 I CB -0.189 37.714 38.000 -0.161 0.000 1.046 528 I HN 0.000 nan 8.210 nan 0.000 0.405 529 R N 0.195 120.673 120.500 -0.037 0.000 2.083 529 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 529 R C 2.291 178.590 176.300 -0.002 0.000 1.137 529 R CA 2.104 58.189 56.100 -0.024 0.000 0.951 529 R CB -0.797 29.494 30.300 -0.014 0.000 0.851 529 R HN 0.512 nan 8.270 nan 0.000 0.434 530 T N -2.560 112.005 114.554 0.019 0.000 3.118 530 T HA -0.091 4.259 4.350 -0.001 0.000 0.260 530 T C 1.534 176.257 174.700 0.039 0.000 1.139 530 T CA 0.968 63.081 62.100 0.021 0.000 1.085 530 T CB -0.124 68.757 68.868 0.023 0.000 0.934 530 T HN 0.360 nan 8.240 nan 0.000 0.518 531 H N 0.779 119.838 119.070 -0.018 0.000 2.403 531 H HA 0.323 4.878 4.556 -0.001 0.000 0.298 531 H C 1.569 176.885 175.328 -0.019 0.000 1.059 531 H CA 0.978 57.027 56.048 0.001 0.000 1.363 531 H CB -0.259 29.528 29.762 0.041 0.000 1.410 531 H HN 0.344 nan 8.280 nan 0.000 0.528 532 L N 0.436 121.638 121.223 -0.034 0.000 2.612 532 L HA 0.047 4.386 4.340 -0.001 0.000 0.230 532 L C 0.161 176.976 176.870 -0.091 0.000 1.140 532 L CA 0.113 54.892 54.840 -0.101 0.000 0.896 532 L CB -0.102 41.885 42.059 -0.119 0.000 1.065 532 L HN 0.362 nan 8.230 nan 0.000 0.447 533 N N 0.474 119.128 118.700 -0.077 0.000 2.708 533 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 533 N C -0.159 175.331 175.510 -0.032 0.000 1.097 533 N CA 0.747 53.765 53.050 -0.052 0.000 0.710 533 N CB -1.440 37.011 38.487 -0.060 0.000 1.032 533 N HN 0.341 nan 8.380 nan 0.000 0.551 534 L N 1.032 122.237 121.223 -0.029 0.000 2.410 534 L HA 0.210 4.550 4.340 -0.001 0.000 0.273 534 L C -1.226 175.644 176.870 -0.000 0.000 1.152 534 L CA -1.261 53.570 54.840 -0.016 0.000 0.855 534 L CB -0.050 41.997 42.059 -0.020 0.000 1.129 534 L HN -0.165 nan 8.230 nan 0.000 0.463 535 P HA -0.032 nan 4.420 nan 0.000 0.268 535 P C 0.248 177.557 177.300 0.014 0.000 1.189 535 P CA 0.161 63.274 63.100 0.021 0.000 0.771 535 P CB 0.579 32.304 31.700 0.040 0.000 0.822 536 S N 0.349 116.055 115.700 0.011 0.000 2.406 536 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 536 S C 0.944 175.546 174.600 0.003 0.000 1.030 536 S CA 1.045 59.249 58.200 0.007 0.000 0.958 536 S CB -0.340 62.864 63.200 0.006 0.000 0.811 536 S HN 0.687 nan 8.310 nan 0.000 0.489 537 D N 1.403 121.803 120.400 0.000 0.000 2.460 537 D HA 0.148 4.787 4.640 -0.001 0.000 0.229 537 D C -0.091 176.193 176.300 -0.027 0.000 1.170 537 D CA -0.085 53.908 54.000 -0.012 0.000 0.827 537 D CB -0.083 40.710 40.800 -0.012 0.000 0.973 537 D HN 0.229 nan 8.370 nan 0.000 0.496 538 K N 0.516 120.905 120.400 -0.018 0.000 2.427 538 K HA 0.356 4.676 4.320 -0.001 0.000 0.252 538 K C -0.090 176.493 176.600 -0.027 0.000 0.931 538 K CA -0.783 55.484 56.287 -0.033 0.000 0.793 538 K CB 2.765 35.279 32.500 0.022 0.000 1.211 538 K HN -0.143 nan 8.250 nan 0.000 0.426 539 K N 1.050 121.394 120.400 -0.094 0.000 2.168 539 K HA 0.314 4.633 4.320 -0.001 0.000 0.258 539 K C -0.330 176.372 176.600 0.171 0.000 1.010 539 K CA -0.543 55.742 56.287 -0.003 0.000 0.929 539 K CB 1.093 33.532 32.500 -0.101 0.000 0.998 539 K HN 0.190 nan 8.250 nan 0.000 0.479 540 V N 3.868 123.897 119.914 0.192 0.000 2.384 540 V HA 0.338 4.458 4.120 -0.001 0.000 0.287 540 V C -0.140 176.045 176.094 0.151 0.000 1.020 540 V CA -0.674 61.718 62.300 0.153 0.000 0.850 540 V CB 1.149 33.025 31.823 0.088 0.000 0.987 540 V HN 0.559 nan 8.190 nan 0.000 0.436 541 I N 5.443 126.055 120.570 0.070 0.000 2.412 541 I HA 0.499 4.668 4.170 -0.001 0.000 0.296 541 I C -0.094 175.992 176.117 -0.051 0.000 0.987 541 I CA -0.322 60.954 61.300 -0.040 0.000 1.180 541 I CB 1.721 39.607 38.000 -0.191 0.000 1.340 541 I HN 0.534 nan 8.210 nan 0.000 0.455 542 M N 6.529 126.101 119.600 -0.047 0.000 2.364 542 M HA 0.405 4.884 4.480 -0.001 0.000 0.334 542 M C -1.875 174.441 176.300 0.027 0.000 1.107 542 M CA -0.572 54.715 55.300 -0.022 0.000 0.988 542 M CB 1.832 34.431 32.600 -0.001 0.000 1.673 542 M HN 0.531 nan 8.290 nan 0.000 0.441 543 Y N 3.398 123.635 120.300 -0.105 0.000 2.393 543 Y HA 0.717 5.267 4.550 -0.000 0.000 0.341 543 Y C -1.415 174.467 175.900 -0.031 0.000 0.988 543 Y CA -1.510 56.542 58.100 -0.080 0.000 1.078 543 Y CB 1.886 40.297 38.460 -0.082 0.000 1.203 543 Y HN 0.706 nan 8.280 nan 0.000 0.453 544 A N 7.892 130.596 122.820 -0.193 0.000 3.300 544 A HA 0.502 4.821 4.320 -0.001 0.000 0.300 544 A C -3.108 174.328 177.584 -0.247 0.000 1.099 544 A CA -1.341 50.562 52.037 -0.223 0.000 0.846 544 A CB -0.122 18.866 19.000 -0.020 0.000 1.255 544 A HN 0.468 nan 8.150 nan 0.000 0.519 545 P HA 0.319 nan 4.420 nan 0.000 0.275 545 P C 0.560 177.844 177.300 -0.027 0.000 1.227 545 P CA 0.297 63.260 63.100 -0.227 0.000 0.781 545 P CB 0.748 32.280 31.700 -0.280 0.000 0.906 546 T N -0.378 114.218 114.554 0.070 0.000 2.860 546 T HA 0.071 4.420 4.350 -0.001 0.000 0.299 546 T C 0.032 174.858 174.700 0.209 0.000 1.045 546 T CA -0.862 61.347 62.100 0.181 0.000 1.071 546 T CB 0.497 69.513 68.868 0.247 0.000 0.985 546 T HN 0.442 nan 8.240 nan 0.000 0.537 547 W N 2.265 123.611 121.300 0.076 0.000 2.181 547 W HA 0.313 4.973 4.660 -0.001 0.000 0.335 547 W C -0.569 175.980 176.519 0.051 0.000 1.310 547 W CA -0.611 56.737 57.345 0.005 0.000 1.226 547 W CB 0.321 29.691 29.460 -0.149 0.000 1.155 547 W HN 0.685 nan 8.180 nan 0.000 0.565 548 R N 4.267 124.276 120.500 -0.819 0.000 2.532 548 R HA 0.071 4.411 4.340 -0.001 0.000 0.297 548 R C 0.816 176.483 176.300 -1.054 0.000 0.984 548 R CA -0.670 55.036 56.100 -0.656 0.000 0.884 548 R CB 1.575 31.726 30.300 -0.249 0.000 1.182 548 R HN 0.408 nan 8.270 nan 0.000 0.442 549 D N 1.274 121.315 120.400 -0.598 0.000 2.106 549 D HA -0.271 4.369 4.640 -0.001 0.000 0.191 549 D C 1.406 177.566 176.300 -0.233 0.000 0.997 549 D CA 1.556 55.375 54.000 -0.302 0.000 0.834 549 D CB 0.079 40.852 40.800 -0.044 0.000 0.956 549 D HN 0.631 nan 8.370 nan 0.000 0.448 550 D N 0.821 121.117 120.400 -0.174 0.000 2.248 550 D HA -0.254 4.386 4.640 -0.001 0.000 0.189 550 D C 1.375 177.623 176.300 -0.086 0.000 1.011 550 D CA 1.432 55.373 54.000 -0.098 0.000 0.868 550 D CB -0.128 40.626 40.800 -0.076 0.000 0.931 550 D HN 0.383 nan 8.370 nan 0.000 0.449 551 E N -1.185 118.914 120.200 -0.167 0.000 2.482 551 E HA -0.048 4.302 4.350 -0.001 0.000 0.196 551 E C 0.354 176.917 176.600 -0.062 0.000 1.047 551 E CA -0.409 55.925 56.400 -0.111 0.000 0.869 551 E CB -0.126 29.498 29.700 -0.126 0.000 0.836 551 E HN 0.311 nan 8.360 nan 0.000 0.520 552 F N 2.095 121.932 119.950 -0.189 0.000 2.444 552 F HA 0.185 4.712 4.527 -0.001 0.000 0.360 552 F C -0.148 175.637 175.800 -0.025 0.000 1.106 552 F CA -0.700 57.279 58.000 -0.036 0.000 1.170 552 F CB 0.501 39.582 39.000 0.135 0.000 1.113 552 F HN -0.308 nan 8.300 nan 0.000 0.521 553 V N 1.174 120.823 119.914 -0.443 0.000 3.178 553 V HA 0.555 4.675 4.120 -0.001 0.000 0.302 553 V C -0.097 175.704 176.094 -0.488 0.000 1.262 553 V CA -1.166 60.954 62.300 -0.301 0.000 1.030 553 V CB 1.189 32.924 31.823 -0.146 0.000 1.074 553 V HN 0.761 nan 8.190 nan 0.000 0.438 554 S N 1.281 116.799 115.700 -0.304 0.000 3.797 554 S HA -0.177 4.292 4.470 -0.001 0.000 0.374 554 S C 0.664 175.060 174.600 -0.340 0.000 0.970 554 S CA 1.133 59.142 58.200 -0.318 0.000 1.177 554 S CB -1.482 61.394 63.200 -0.541 0.000 0.891 554 S HN 1.542 nan 8.310 nan 0.000 0.491 555 K N -1.500 118.771 120.400 -0.215 0.000 3.495 555 K HA -0.220 4.099 4.320 -0.001 0.000 0.315 555 K C 0.888 177.319 176.600 -0.281 0.000 1.301 555 K CA 1.616 57.837 56.287 -0.110 0.000 0.985 555 K CB -1.759 30.719 32.500 -0.038 0.000 1.244 555 K HN 1.766 nan 8.250 nan 0.000 0.433 556 G N -0.288 108.074 108.800 -0.731 0.000 2.198 556 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.260 556 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.260 556 G C 0.836 175.544 174.900 -0.319 0.000 1.025 556 G CA 0.792 45.460 45.100 -0.719 0.000 0.769 556 G HN 0.175 nan 8.290 nan 0.000 0.507 557 K N -0.458 119.750 120.400 -0.320 0.000 1.974 557 K HA 0.032 4.352 4.320 -0.001 0.000 0.211 557 K C 1.146 177.710 176.600 -0.061 0.000 1.039 557 K CA 1.688 57.897 56.287 -0.131 0.000 0.947 557 K CB -0.333 32.157 32.500 -0.016 0.000 0.735 557 K HN 0.747 nan 8.250 nan 0.000 0.441 558 Y N 1.829 122.101 120.300 -0.046 0.000 2.342 558 Y HA 0.437 4.987 4.550 -0.001 0.000 0.338 558 Y C -0.128 175.758 175.900 -0.022 0.000 0.965 558 Y CA -2.463 55.623 58.100 -0.023 0.000 1.159 558 Y CB 0.249 38.706 38.460 -0.004 0.000 1.157 558 Y HN -0.132 nan 8.280 nan 0.000 0.486 559 L N 1.036 122.285 121.223 0.043 0.000 2.421 559 L HA 0.549 4.889 4.340 -0.001 0.000 0.263 559 L C -0.582 176.368 176.870 0.133 0.000 1.122 559 L CA -1.677 53.183 54.840 0.034 0.000 0.804 559 L CB 0.046 42.118 42.059 0.021 0.000 1.150 559 L HN 0.644 nan 8.230 nan 0.000 0.457 560 F N 2.513 122.475 119.950 0.021 0.000 2.472 560 F HA 0.261 4.787 4.527 -0.001 0.000 0.364 560 F C 1.020 176.833 175.800 0.022 0.000 1.090 560 F CA -0.307 57.715 58.000 0.036 0.000 1.188 560 F CB 0.231 39.244 39.000 0.021 0.000 1.105 560 F HN 0.843 nan 8.300 nan 0.000 0.536 561 E N 5.532 125.391 120.200 -0.569 0.000 2.641 561 E HA -0.106 4.244 4.350 -0.001 0.000 0.272 561 E C -0.416 176.054 176.600 -0.217 0.000 0.990 561 E CA -0.326 55.847 56.400 -0.378 0.000 0.971 561 E CB 0.286 29.713 29.700 -0.455 0.000 0.967 561 E HN 0.646 nan 8.360 nan 0.000 0.464 562 L N 2.145 123.314 121.223 -0.090 0.000 2.554 562 L HA -0.135 4.204 4.340 -0.001 0.000 0.293 562 L C 1.450 178.308 176.870 -0.020 0.000 1.252 562 L CA 0.130 54.965 54.840 -0.009 0.000 0.862 562 L CB -0.100 41.988 42.059 0.047 0.000 1.113 562 L HN 0.575 nan 8.230 nan 0.000 0.510 563 K N 1.685 122.042 120.400 -0.071 0.000 2.362 563 K HA -0.014 4.306 4.320 -0.001 0.000 0.200 563 K C 1.532 178.150 176.600 0.029 0.000 1.046 563 K CA 0.786 57.004 56.287 -0.115 0.000 0.952 563 K CB -0.162 31.947 32.500 -0.651 0.000 0.753 563 K HN 0.526 nan 8.250 nan 0.000 0.466 564 I N 0.457 121.068 120.570 0.068 0.000 3.291 564 I HA -0.150 4.020 4.170 -0.001 0.000 0.279 564 I C -0.567 175.424 176.117 -0.209 0.000 1.294 564 I CA 0.300 61.530 61.300 -0.117 0.000 1.428 564 I CB 0.173 38.031 38.000 -0.236 0.000 1.070 564 I HN 0.279 nan 8.210 nan 0.000 0.478 565 D N 0.705 121.050 120.400 -0.091 0.000 4.044 565 D HA -0.200 4.439 4.640 -0.001 0.000 0.242 565 D C 0.712 176.992 176.300 -0.033 0.000 1.076 565 D CA 0.332 54.320 54.000 -0.020 0.000 1.171 565 D CB -0.830 40.027 40.800 0.094 0.000 0.866 565 D HN 0.257 nan 8.370 nan 0.000 0.413 566 L N 1.668 122.839 121.223 -0.087 0.000 2.109 566 L HA -0.107 4.233 4.340 -0.001 0.000 0.207 566 L C 2.121 179.026 176.870 0.058 0.000 1.086 566 L CA 0.824 55.566 54.840 -0.162 0.000 0.760 566 L CB -0.206 41.490 42.059 -0.606 0.000 0.910 566 L HN 0.336 nan 8.230 nan 0.000 0.437 567 D N 0.129 120.646 120.400 0.195 0.000 2.123 567 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 567 D C 1.842 178.262 176.300 0.200 0.000 0.992 567 D CA 1.334 55.532 54.000 0.329 0.000 0.833 567 D CB -0.100 40.844 40.800 0.239 0.000 0.954 567 D HN 0.252 nan 8.370 nan 0.000 0.455 568 N N 0.437 119.217 118.700 0.133 0.000 2.043 568 N HA -0.111 4.629 4.740 -0.001 0.000 0.193 568 N C 2.046 177.597 175.510 0.068 0.000 1.037 568 N CA 0.878 53.983 53.050 0.092 0.000 0.851 568 N CB -0.386 38.203 38.487 0.170 0.000 1.027 568 N HN 0.106 nan 8.380 nan 0.000 0.422 569 L N -0.657 120.619 121.223 0.089 0.000 2.081 569 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 569 L C 2.094 178.995 176.870 0.052 0.000 1.080 569 L CA 1.150 56.061 54.840 0.118 0.000 0.754 569 L CB -0.646 41.538 42.059 0.209 0.000 0.893 569 L HN 0.337 nan 8.230 nan 0.000 0.433 570 Y N 1.179 121.310 120.300 -0.283 0.000 2.070 570 Y HA -0.315 4.235 4.550 -0.000 0.000 0.279 570 Y C 2.708 178.356 175.900 -0.420 0.000 1.134 570 Y CA 1.702 59.325 58.100 -0.794 0.000 1.113 570 Y CB -0.636 37.629 38.460 -0.325 0.000 0.981 570 Y HN 0.058 nan 8.280 nan 0.000 0.487 571 K N -0.266 120.050 120.400 -0.141 0.000 2.107 571 K HA -0.249 4.070 4.320 -0.001 0.000 0.211 571 K C 1.819 178.343 176.600 -0.126 0.000 1.049 571 K CA 2.154 58.340 56.287 -0.167 0.000 0.927 571 K CB -0.010 32.433 32.500 -0.094 0.000 0.714 571 K HN 0.287 nan 8.250 nan 0.000 0.452 572 E N -0.097 120.057 120.200 -0.077 0.000 2.102 572 E HA -0.025 4.324 4.350 -0.001 0.000 0.190 572 E C 1.914 178.511 176.600 -0.004 0.000 0.971 572 E CA 0.886 57.260 56.400 -0.043 0.000 0.821 572 E CB 0.191 29.868 29.700 -0.038 0.000 0.777 572 E HN 0.372 nan 8.360 nan 0.000 0.460 573 L N -0.522 120.713 121.223 0.020 0.000 2.731 573 L HA 0.274 4.614 4.340 -0.001 0.000 0.240 573 L C 2.078 179.077 176.870 0.215 0.000 1.120 573 L CA 0.300 55.257 54.840 0.194 0.000 0.913 573 L CB 0.127 42.318 42.059 0.220 0.000 1.213 573 L HN 0.091 nan 8.230 nan 0.000 0.515 574 G N 0.429 109.199 108.800 -0.050 0.000 2.446 574 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 574 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 574 G C 0.903 175.832 174.900 0.048 0.000 1.168 574 G CA 0.851 45.903 45.100 -0.080 0.000 0.771 574 G HN 0.250 nan 8.290 nan 0.000 0.551 575 D N 0.151 120.544 120.400 -0.011 0.000 2.390 575 D HA 0.067 4.707 4.640 -0.001 0.000 0.235 575 D C 0.845 177.134 176.300 -0.018 0.000 1.040 575 D CA 0.604 54.594 54.000 -0.016 0.000 0.923 575 D CB 0.300 41.074 40.800 -0.043 0.000 0.886 575 D HN 0.226 nan 8.370 nan 0.000 0.532 576 D N -2.112 118.284 120.400 -0.007 0.000 2.292 576 D HA 0.019 4.658 4.640 -0.001 0.000 0.322 576 D C -0.395 175.698 176.300 -0.346 0.000 1.087 576 D CA -0.018 53.873 54.000 -0.182 0.000 0.857 576 D CB 0.997 41.643 40.800 -0.257 0.000 1.445 576 D HN 0.080 nan 8.370 nan 0.000 0.528 577 Y N -0.257 120.123 120.300 0.134 0.000 2.633 577 Y HA 0.636 5.185 4.550 -0.001 0.000 0.339 577 Y C -0.320 175.727 175.900 0.245 0.000 1.045 577 Y CA -0.987 57.211 58.100 0.164 0.000 1.098 577 Y CB 2.199 40.758 38.460 0.164 0.000 1.296 577 Y HN -0.398 nan 8.280 nan 0.000 0.494 578 V N 2.974 123.082 119.914 0.324 0.000 2.841 578 V HA 0.514 4.634 4.120 -0.001 0.000 0.310 578 V C -1.363 174.679 176.094 -0.088 0.000 1.090 578 V CA -0.933 61.428 62.300 0.101 0.000 0.930 578 V CB 2.269 34.133 31.823 0.070 0.000 1.014 578 V HN 0.655 nan 8.190 nan 0.000 0.425 579 I N 6.092 126.417 120.570 -0.408 0.000 2.389 579 I HA 0.496 4.666 4.170 -0.001 0.000 0.288 579 I C -0.999 174.957 176.117 -0.268 0.000 0.999 579 I CA -0.680 60.405 61.300 -0.358 0.000 1.129 579 I CB 1.269 38.959 38.000 -0.516 0.000 1.288 579 I HN 0.513 nan 8.210 nan 0.000 0.444 580 L N 8.367 129.503 121.223 -0.146 0.000 2.295 580 L HA 0.343 4.683 4.340 -0.001 0.000 0.288 580 L C -0.546 176.283 176.870 -0.069 0.000 1.079 580 L CA -0.492 54.285 54.840 -0.106 0.000 0.830 580 L CB 0.617 42.631 42.059 -0.076 0.000 1.200 580 L HN 0.500 nan 8.230 nan 0.000 0.438 581 L N 4.930 126.108 121.223 -0.075 0.000 2.278 581 L HA 0.371 4.710 4.340 -0.001 0.000 0.287 581 L C 0.459 177.300 176.870 -0.048 0.000 1.072 581 L CA -0.138 54.677 54.840 -0.041 0.000 0.819 581 L CB 0.636 42.667 42.059 -0.047 0.000 1.176 581 L HN 0.560 nan 8.230 nan 0.000 0.435 582 R N 4.817 125.278 120.500 -0.064 0.000 2.423 582 R HA 0.429 4.768 4.340 -0.001 0.000 0.293 582 R C -0.547 175.716 176.300 -0.060 0.000 1.196 582 R CA -0.484 55.587 56.100 -0.049 0.000 1.262 582 R CB 0.441 30.720 30.300 -0.036 0.000 1.116 582 R HN 0.493 nan 8.270 nan 0.000 0.566 583 M N 0.959 120.547 119.600 -0.019 0.000 2.513 583 M HA 0.256 4.736 4.480 -0.001 0.000 0.291 583 M C 0.639 177.010 176.300 0.118 0.000 1.190 583 M CA -0.794 54.528 55.300 0.036 0.000 0.960 583 M CB 0.294 32.928 32.600 0.056 0.000 1.517 583 M HN 0.450 nan 8.290 nan 0.000 0.499 584 H N 0.649 119.783 119.070 0.107 0.000 2.929 584 H HA -0.081 4.475 4.556 -0.001 0.000 0.358 584 H C 0.582 175.956 175.328 0.076 0.000 1.111 584 H CA 0.899 57.016 56.048 0.115 0.000 1.409 584 H CB 0.707 30.585 29.762 0.193 0.000 1.373 584 H HN 0.718 nan 8.280 nan 0.000 0.610 585 Y N 2.429 122.444 120.300 -0.474 0.000 2.181 585 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 585 Y C 2.245 178.110 175.900 -0.058 0.000 1.146 585 Y CA 0.988 58.935 58.100 -0.255 0.000 1.164 585 Y CB -0.494 37.775 38.460 -0.318 0.000 0.982 585 Y HN 0.456 nan 8.280 nan 0.000 0.515 586 L N 0.284 120.994 121.223 -0.855 0.000 2.187 586 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 586 L C 2.385 179.259 176.870 0.006 0.000 1.100 586 L CA 1.344 55.922 54.840 -0.437 0.000 0.765 586 L CB -0.385 41.516 42.059 -0.264 0.000 0.904 586 L HN 0.430 nan 8.230 nan 0.000 0.437 587 I N -1.735 118.921 120.570 0.144 0.000 2.400 587 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 587 I C 2.736 178.900 176.117 0.077 0.000 1.109 587 I CA 0.717 62.111 61.300 0.156 0.000 1.425 587 I CB -0.157 37.975 38.000 0.220 0.000 1.094 587 I HN 0.157 nan 8.210 nan 0.000 0.425 588 S N 2.342 118.078 115.700 0.061 0.000 2.365 588 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 588 S C 1.510 176.132 174.600 0.036 0.000 1.039 588 S CA 2.419 60.644 58.200 0.042 0.000 1.033 588 S CB -0.551 62.675 63.200 0.044 0.000 0.887 588 S HN 0.561 nan 8.310 nan 0.000 0.447 589 N N 1.344 120.064 118.700 0.032 0.000 2.521 589 N HA 0.240 4.980 4.740 -0.001 0.000 0.188 589 N C 0.944 176.473 175.510 0.030 0.000 1.146 589 N CA 0.780 53.850 53.050 0.033 0.000 0.893 589 N CB -0.246 38.265 38.487 0.040 0.000 0.975 589 N HN 0.461 nan 8.380 nan 0.000 0.451 590 A N -0.056 122.783 122.820 0.031 0.000 2.167 590 A HA 0.291 4.610 4.320 -0.001 0.000 0.208 590 A C 0.591 178.197 177.584 0.037 0.000 1.198 590 A CA -0.339 51.716 52.037 0.029 0.000 0.863 590 A CB 0.183 19.192 19.000 0.014 0.000 0.904 590 A HN 0.207 nan 8.150 nan 0.000 0.484 591 L N 1.706 122.949 121.223 0.033 0.000 2.418 591 L HA 0.099 4.439 4.340 -0.001 0.000 0.274 591 L C -0.550 176.341 176.870 0.035 0.000 1.135 591 L CA -0.105 54.751 54.840 0.027 0.000 0.870 591 L CB 0.640 42.708 42.059 0.016 0.000 1.154 591 L HN 0.239 nan 8.230 nan 0.000 0.462 592 D N 4.314 124.740 120.400 0.044 0.000 2.499 592 D HA 0.167 4.806 4.640 -0.001 0.000 0.225 592 D C 0.740 177.098 176.300 0.097 0.000 1.124 592 D CA -0.210 53.824 54.000 0.057 0.000 0.938 592 D CB 0.521 41.352 40.800 0.051 0.000 1.014 592 D HN 0.393 nan 8.370 nan 0.000 0.517 593 L N 1.793 123.072 121.223 0.093 0.000 2.713 593 L HA 0.100 4.440 4.340 -0.001 0.000 0.245 593 L C 0.509 177.479 176.870 0.167 0.000 1.169 593 L CA -0.034 54.904 54.840 0.164 0.000 0.962 593 L CB -0.380 41.724 42.059 0.075 0.000 1.161 593 L HN 0.239 nan 8.230 nan 0.000 0.427 594 S N 0.608 116.362 115.700 0.091 0.000 2.509 594 S HA 0.284 4.754 4.470 -0.001 0.000 0.287 594 S C 1.145 175.692 174.600 -0.089 0.000 1.248 594 S CA 0.703 58.911 58.200 0.013 0.000 1.089 594 S CB 0.622 63.822 63.200 -0.001 0.000 0.900 594 S HN 0.685 nan 8.310 nan 0.000 0.496 595 G N 2.830 111.554 108.800 -0.127 0.000 2.163 595 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.213 595 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.213 595 G C 0.054 174.688 174.900 -0.444 0.000 0.991 595 G CA -0.222 44.721 45.100 -0.261 0.000 0.653 595 G HN 0.711 nan 8.290 nan 0.000 0.518 596 Y N 1.379 121.631 120.300 -0.080 0.000 2.641 596 Y HA 0.285 4.834 4.550 -0.001 0.000 0.248 596 Y C 1.023 176.856 175.900 -0.112 0.000 1.170 596 Y CA -0.574 57.395 58.100 -0.218 0.000 1.201 596 Y CB 0.367 38.734 38.460 -0.155 0.000 1.232 596 Y HN 0.385 nan 8.280 nan 0.000 0.537 597 E N 1.747 121.982 120.200 0.059 0.000 2.652 597 E HA -0.130 4.219 4.350 -0.001 0.000 0.255 597 E C 0.012 176.660 176.600 0.080 0.000 0.952 597 E CA 0.530 56.962 56.400 0.053 0.000 0.947 597 E CB 0.100 29.820 29.700 0.035 0.000 0.912 597 E HN 0.357 nan 8.360 nan 0.000 0.489 598 N N 1.004 119.744 118.700 0.067 0.000 2.925 598 N HA -0.224 4.516 4.740 -0.001 0.000 0.244 598 N C -0.245 175.373 175.510 0.180 0.000 1.000 598 N CA 1.396 54.503 53.050 0.094 0.000 0.895 598 N CB -1.118 37.428 38.487 0.099 0.000 1.119 598 N HN 0.608 nan 8.380 nan 0.000 0.569 599 F N -0.141 119.792 119.950 -0.028 0.000 2.421 599 F HA 0.517 5.043 4.527 -0.000 0.000 0.270 599 F C 0.147 175.906 175.800 -0.068 0.000 0.894 599 F CA 1.045 59.019 58.000 -0.043 0.000 1.128 599 F CB -0.060 38.839 39.000 -0.169 0.000 1.011 599 F HN 0.002 nan 8.300 nan 0.000 0.788 600 A N 2.603 125.177 122.820 -0.409 0.000 2.267 600 A HA 0.652 4.971 4.320 -0.001 0.000 0.315 600 A C -1.180 176.279 177.584 -0.210 0.000 1.297 600 A CA -0.437 51.318 52.037 -0.470 0.000 0.865 600 A CB -0.157 18.573 19.000 -0.450 0.000 1.165 600 A HN 0.178 nan 8.150 nan 0.000 0.513 601 I N 2.434 122.890 120.570 -0.190 0.000 2.362 601 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 601 I C -0.185 175.876 176.117 -0.092 0.000 0.994 601 I CA -0.787 60.447 61.300 -0.110 0.000 1.158 601 I CB 1.290 39.228 38.000 -0.103 0.000 1.315 601 I HN 0.565 nan 8.210 nan 0.000 0.451 602 D N 5.416 125.781 120.400 -0.058 0.000 2.401 602 D HA 0.058 4.698 4.640 -0.001 0.000 0.254 602 D C 0.183 176.467 176.300 -0.027 0.000 1.192 602 D CA 0.449 54.427 54.000 -0.036 0.000 0.885 602 D CB 1.627 42.419 40.800 -0.013 0.000 1.147 602 D HN 0.324 nan 8.370 nan 0.000 0.478 603 V N 3.417 123.317 119.914 -0.024 0.000 3.166 603 V HA -0.010 4.110 4.120 -0.001 0.000 0.332 603 V C 1.486 177.601 176.094 0.035 0.000 1.434 603 V CA 0.096 62.389 62.300 -0.012 0.000 1.121 603 V CB 0.218 31.998 31.823 -0.071 0.000 1.062 603 V HN 0.521 nan 8.190 nan 0.000 0.489 604 S N 1.324 117.040 115.700 0.026 0.000 2.399 604 S HA -0.073 4.396 4.470 -0.001 0.000 0.231 604 S C 1.501 176.123 174.600 0.037 0.000 1.022 604 S CA 1.401 59.617 58.200 0.027 0.000 0.983 604 S CB -0.158 63.058 63.200 0.027 0.000 0.803 604 S HN 0.679 nan 8.310 nan 0.000 0.480 605 N N 0.146 118.882 118.700 0.060 0.000 2.280 605 N HA 0.141 4.880 4.740 -0.001 0.000 0.192 605 N C -0.278 175.280 175.510 0.080 0.000 1.109 605 N CA -0.074 53.006 53.050 0.049 0.000 0.855 605 N CB -0.027 38.486 38.487 0.044 0.000 0.974 605 N HN 0.481 nan 8.380 nan 0.000 0.482 606 Y N 3.022 123.311 120.300 -0.019 0.000 2.526 606 Y HA -0.069 4.481 4.550 -0.001 0.000 0.330 606 Y C 1.783 177.663 175.900 -0.032 0.000 1.156 606 Y CA -0.381 57.712 58.100 -0.013 0.000 1.419 606 Y CB 0.603 39.055 38.460 -0.013 0.000 1.250 606 Y HN 0.106 nan 8.280 nan 0.000 0.540 607 N N 2.798 121.175 118.700 -0.538 0.000 2.142 607 N HA -0.180 4.560 4.740 -0.001 0.000 0.186 607 N C -0.231 175.090 175.510 -0.315 0.000 1.023 607 N CA 1.273 54.106 53.050 -0.363 0.000 0.852 607 N CB -0.200 38.105 38.487 -0.304 0.000 0.998 607 N HN 0.641 nan 8.380 nan 0.000 0.424 608 D N 0.729 120.827 120.400 -0.503 0.000 2.472 608 D HA 0.115 4.754 4.640 -0.001 0.000 0.234 608 D C 0.501 176.823 176.300 0.037 0.000 1.088 608 D CA -0.376 53.536 54.000 -0.145 0.000 0.882 608 D CB 1.909 42.672 40.800 -0.063 0.000 1.037 608 D HN -0.113 nan 8.370 nan 0.000 0.520 609 V N 3.535 123.434 119.914 -0.024 0.000 2.720 609 V HA -0.178 3.942 4.120 -0.001 0.000 0.256 609 V C 1.812 177.664 176.094 -0.402 0.000 1.082 609 V CA 1.824 64.010 62.300 -0.191 0.000 1.101 609 V CB 0.060 31.733 31.823 -0.250 0.000 0.693 609 V HN 0.452 nan 8.190 nan 0.000 0.479 610 S N -0.510 115.126 115.700 -0.107 0.000 2.414 610 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 610 S C 1.713 176.408 174.600 0.158 0.000 1.022 610 S CA 1.166 59.392 58.200 0.044 0.000 0.958 610 S CB -0.143 63.158 63.200 0.169 0.000 0.797 610 S HN 0.722 nan 8.310 nan 0.000 0.493 611 E N 1.322 121.634 120.200 0.187 0.000 2.077 611 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 611 E C 1.934 178.612 176.600 0.130 0.000 0.989 611 E CA 0.858 57.378 56.400 0.200 0.000 0.800 611 E CB -0.300 29.557 29.700 0.261 0.000 0.746 611 E HN 0.403 nan 8.360 nan 0.000 0.452 612 L N 0.167 121.438 121.223 0.080 0.000 2.043 612 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 612 L C 2.396 179.347 176.870 0.135 0.000 1.075 612 L CA 1.079 55.909 54.840 -0.015 0.000 0.752 612 L CB -0.484 41.512 42.059 -0.105 0.000 0.891 612 L HN 0.136 nan 8.230 nan 0.000 0.432 613 F N -0.015 120.049 119.950 0.190 0.000 2.075 613 F HA -0.204 4.322 4.527 -0.001 0.000 0.297 613 F C 2.468 178.427 175.800 0.264 0.000 1.113 613 F CA 0.898 59.076 58.000 0.297 0.000 1.218 613 F CB -1.139 38.083 39.000 0.369 0.000 0.984 613 F HN -0.068 nan 8.300 nan 0.000 0.472 614 L N 0.239 121.699 121.223 0.395 0.000 2.137 614 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 614 L C 1.931 178.922 176.870 0.201 0.000 1.085 614 L CA 1.503 56.502 54.840 0.266 0.000 0.760 614 L CB -0.641 41.561 42.059 0.237 0.000 0.893 614 L HN 0.261 nan 8.230 nan 0.000 0.434 615 I N -5.197 115.479 120.570 0.176 0.000 3.904 615 I HA 0.178 4.347 4.170 -0.001 0.000 0.333 615 I C 0.363 176.569 176.117 0.149 0.000 1.361 615 I CA -0.149 61.222 61.300 0.118 0.000 1.116 615 I CB 0.360 38.386 38.000 0.043 0.000 1.028 615 I HN -0.113 nan 8.210 nan 0.000 0.398 616 S N 1.548 117.392 115.700 0.240 0.000 2.462 616 S HA 0.291 4.760 4.470 -0.001 0.000 0.294 616 S C 0.399 175.172 174.600 0.288 0.000 1.144 616 S CA -0.581 57.769 58.200 0.249 0.000 1.088 616 S CB 1.432 64.790 63.200 0.264 0.000 1.009 616 S HN 0.273 nan 8.310 nan 0.000 0.484 617 D N 0.903 121.439 120.400 0.226 0.000 2.289 617 D HA 0.066 4.706 4.640 -0.001 0.000 0.207 617 D C 0.900 177.354 176.300 0.257 0.000 0.966 617 D CA 0.707 54.841 54.000 0.223 0.000 0.868 617 D CB 0.191 41.123 40.800 0.219 0.000 0.943 617 D HN 0.660 nan 8.370 nan 0.000 0.514 618 C N -1.563 117.876 119.300 0.232 0.000 3.284 618 C HA 0.696 5.156 4.460 -0.001 0.000 0.348 618 C C -1.646 173.302 174.990 -0.069 0.000 1.448 618 C CA -1.160 57.976 59.018 0.196 0.000 1.223 618 C CB 1.300 29.163 27.740 0.204 0.000 1.588 618 C HN 0.098 nan 8.230 nan 0.000 0.451 619 L N 1.909 122.999 121.223 -0.221 0.000 2.439 619 L HA 0.658 4.997 4.340 -0.001 0.000 0.270 619 L C -1.096 175.629 176.870 -0.242 0.000 0.972 619 L CA -0.653 53.933 54.840 -0.424 0.000 0.836 619 L CB 1.487 42.959 42.059 -0.979 0.000 1.255 619 L HN 0.769 nan 8.230 nan 0.000 0.404 620 I N 3.511 124.007 120.570 -0.123 0.000 2.359 620 I HA 0.431 4.601 4.170 -0.001 0.000 0.294 620 I C 0.151 176.311 176.117 0.072 0.000 0.987 620 I CA 0.014 61.281 61.300 -0.054 0.000 1.225 620 I CB 1.997 39.948 38.000 -0.083 0.000 1.366 620 I HN 0.562 nan 8.210 nan 0.000 0.466 621 T N 2.973 117.496 114.554 -0.052 0.000 2.618 621 T HA 0.387 4.736 4.350 -0.001 0.000 0.293 621 T C -0.807 173.928 174.700 0.058 0.000 1.093 621 T CA -0.192 61.924 62.100 0.027 0.000 1.061 621 T CB 1.669 70.503 68.868 -0.057 0.000 1.498 621 T HN 0.772 nan 8.240 nan 0.000 0.494 622 D N -1.109 119.274 120.400 -0.029 0.000 3.018 622 D HA 0.196 4.835 4.640 -0.001 0.000 0.198 622 D C -0.867 175.151 176.300 -0.471 0.000 1.474 622 D CA 0.152 53.934 54.000 -0.363 0.000 1.429 622 D CB 0.292 40.599 40.800 -0.823 0.000 1.289 622 D HN 0.523 nan 8.370 nan 0.000 0.310 623 Y N 0.568 120.940 120.300 0.121 0.000 2.594 623 Y HA 0.721 5.271 4.550 -0.001 0.000 0.338 623 Y C -0.450 175.485 175.900 0.059 0.000 1.019 623 Y CA -1.079 57.057 58.100 0.060 0.000 1.306 623 Y CB 1.940 40.356 38.460 -0.074 0.000 1.094 623 Y HN 0.183 nan 8.280 nan 0.000 0.534 624 S N 0.671 116.480 115.700 0.182 0.000 2.537 624 S HA 0.325 4.794 4.470 -0.001 0.000 0.271 624 S C 0.459 175.190 174.600 0.219 0.000 1.148 624 S CA -0.114 58.204 58.200 0.196 0.000 0.868 624 S CB 1.254 64.558 63.200 0.173 0.000 1.115 624 S HN 0.631 nan 8.310 nan 0.000 0.461 625 S N 2.155 118.049 115.700 0.325 0.000 2.603 625 S HA -0.008 4.461 4.470 -0.001 0.000 0.220 625 S C 1.735 176.609 174.600 0.456 0.000 0.967 625 S CA 0.737 59.239 58.200 0.505 0.000 0.920 625 S CB -0.658 62.851 63.200 0.515 0.000 0.773 625 S HN 1.509 nan 8.310 nan 0.000 0.529 626 V N 0.647 120.755 119.914 0.324 0.000 3.141 626 V HA 0.017 4.137 4.120 -0.001 0.000 0.265 626 V C 2.238 178.442 176.094 0.183 0.000 1.126 626 V CA 1.278 63.780 62.300 0.337 0.000 1.141 626 V CB -1.270 30.795 31.823 0.403 0.000 0.743 626 V HN 0.723 nan 8.190 nan 0.000 0.492 627 M N -1.430 118.210 119.600 0.067 0.000 2.296 627 M HA 0.050 4.530 4.480 -0.001 0.000 0.265 627 M C 1.836 178.170 176.300 0.056 0.000 1.064 627 M CA 1.978 57.252 55.300 -0.044 0.000 1.109 627 M CB -0.817 31.705 32.600 -0.130 0.000 1.396 627 M HN 0.275 nan 8.290 nan 0.000 0.430 628 F N 1.670 121.779 119.950 0.265 0.000 2.512 628 F HA 0.003 4.530 4.527 -0.001 0.000 0.296 628 F C 1.981 177.910 175.800 0.215 0.000 1.110 628 F CA 0.860 58.993 58.000 0.222 0.000 1.446 628 F CB -0.467 38.575 39.000 0.069 0.000 1.092 628 F HN 0.237 nan 8.300 nan 0.000 0.554 629 D N -0.990 119.630 120.400 0.366 0.000 2.144 629 D HA -0.183 4.457 4.640 -0.001 0.000 0.207 629 D C 1.996 178.358 176.300 0.104 0.000 0.970 629 D CA 1.016 55.194 54.000 0.296 0.000 0.853 629 D CB -0.794 40.265 40.800 0.430 0.000 1.007 629 D HN 0.225 nan 8.370 nan 0.000 0.469 630 Y N 2.342 122.449 120.300 -0.322 0.000 2.193 630 Y HA -0.172 4.377 4.550 -0.001 0.000 0.285 630 Y C 2.373 178.224 175.900 -0.081 0.000 1.166 630 Y CA 1.734 59.547 58.100 -0.478 0.000 1.181 630 Y CB -0.634 37.417 38.460 -0.683 0.000 0.976 630 Y HN -0.027 nan 8.280 nan 0.000 0.520 631 G N 0.338 109.221 108.800 0.138 0.000 2.507 631 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.221 631 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.221 631 G C 1.743 176.796 174.900 0.255 0.000 1.119 631 G CA 1.380 46.652 45.100 0.288 0.000 0.751 631 G HN 0.532 nan 8.290 nan 0.000 0.574 632 I N 0.253 120.943 120.570 0.200 0.000 2.399 632 I HA -0.170 4.000 4.170 -0.001 0.000 0.254 632 I C 2.271 178.488 176.117 0.167 0.000 1.146 632 I CA 0.778 62.236 61.300 0.265 0.000 1.412 632 I CB -0.069 38.033 38.000 0.170 0.000 1.076 632 I HN 0.160 nan 8.210 nan 0.000 0.432 633 L N 0.000 121.189 121.223 -0.056 0.000 2.558 633 L HA 0.023 4.363 4.340 -0.001 0.000 0.225 633 L C 0.805 177.582 176.870 -0.154 0.000 1.128 633 L CA 0.189 54.936 54.840 -0.155 0.000 0.868 633 L CB -0.289 41.554 42.059 -0.359 0.000 1.006 633 L HN 0.152 nan 8.230 nan 0.000 0.454 634 K N 0.339 120.682 120.400 -0.095 0.000 3.016 634 K HA -0.218 4.101 4.320 -0.001 0.000 0.262 634 K C 0.150 176.698 176.600 -0.086 0.000 1.043 634 K CA 0.543 56.787 56.287 -0.071 0.000 0.761 634 K CB -1.059 31.353 32.500 -0.147 0.000 1.230 634 K HN 0.264 nan 8.250 nan 0.000 0.485 635 R N 0.101 120.510 120.500 -0.152 0.000 2.607 635 R HA 0.365 4.705 4.340 -0.001 0.000 0.261 635 R C -2.426 173.874 176.300 -0.000 0.000 1.051 635 R CA -2.016 54.040 56.100 -0.074 0.000 1.110 635 R CB 0.493 30.730 30.300 -0.105 0.000 1.158 635 R HN -0.140 nan 8.270 nan 0.000 0.543 636 P HA 0.098 nan 4.420 nan 0.000 0.275 636 P C -1.320 175.909 177.300 -0.117 0.000 1.227 636 P CA -0.161 62.888 63.100 -0.084 0.000 0.781 636 P CB 0.813 32.481 31.700 -0.052 0.000 0.906 637 Q N 1.546 121.112 119.800 -0.391 0.000 2.394 637 Q HA 0.587 4.926 4.340 -0.001 0.000 0.273 637 Q C -1.076 174.388 176.000 -0.895 0.000 1.089 637 Q CA -0.531 54.967 55.803 -0.509 0.000 0.812 637 Q CB 1.900 30.343 28.738 -0.492 0.000 1.353 637 Q HN 0.351 nan 8.270 nan 0.000 0.438 638 F N 0.700 120.238 119.950 -0.687 0.000 2.561 638 F HA 0.556 5.083 4.527 -0.001 0.000 0.321 638 F C -0.602 174.716 175.800 -0.804 0.000 1.065 638 F CA -0.787 56.906 58.000 -0.512 0.000 0.934 638 F CB 1.328 40.179 39.000 -0.247 0.000 1.215 638 F HN 0.398 nan 8.300 nan 0.000 0.471 639 F N 2.652 122.697 119.950 0.159 0.000 2.552 639 F HA 0.252 4.779 4.527 -0.001 0.000 0.369 639 F C -0.496 175.450 175.800 0.243 0.000 1.112 639 F CA -0.738 57.322 58.000 0.100 0.000 1.129 639 F CB 0.930 39.895 39.000 -0.059 0.000 1.360 639 F HN 0.337 nan 8.300 nan 0.000 0.473 640 F N 3.348 123.386 119.950 0.146 0.000 2.499 640 F HA 0.565 5.092 4.527 -0.000 0.000 0.353 640 F C 0.420 176.297 175.800 0.128 0.000 1.196 640 F CA -0.613 57.476 58.000 0.149 0.000 1.244 640 F CB 0.214 39.244 39.000 0.049 0.000 1.577 640 F HN 0.488 nan 8.300 nan 0.000 0.614 641 A N 5.571 128.460 122.820 0.114 0.000 3.202 641 A HA 0.087 4.406 4.320 -0.001 0.000 0.258 641 A C 0.710 178.211 177.584 -0.139 0.000 1.572 641 A CA -0.613 51.335 52.037 -0.147 0.000 1.241 641 A CB -1.286 17.744 19.000 0.050 0.000 1.127 641 A HN 0.952 nan 8.150 nan 0.000 0.648 642 Y N -0.305 119.825 120.300 -0.283 0.000 2.639 642 Y HA -0.121 4.428 4.550 -0.001 0.000 0.289 642 Y C 0.667 176.558 175.900 -0.014 0.000 1.155 642 Y CA 0.902 58.928 58.100 -0.123 0.000 1.379 642 Y CB -0.453 37.828 38.460 -0.299 0.000 0.967 642 Y HN 0.499 nan 8.280 nan 0.000 0.569 643 D N -0.887 119.330 120.400 -0.306 0.000 2.620 643 D HA 0.043 4.682 4.640 -0.001 0.000 0.260 643 D C 1.205 177.492 176.300 -0.022 0.000 1.367 643 D CA -0.362 53.564 54.000 -0.123 0.000 0.805 643 D CB -1.210 39.469 40.800 -0.202 0.000 1.096 643 D HN 0.512 nan 8.370 nan 0.000 0.488 644 I N 0.475 121.049 120.570 0.008 0.000 2.423 644 I HA -0.281 3.889 4.170 -0.001 0.000 0.254 644 I C 0.801 176.915 176.117 -0.004 0.000 1.151 644 I CA 1.405 62.714 61.300 0.015 0.000 1.421 644 I CB 0.303 38.336 38.000 0.056 0.000 1.079 644 I HN -0.148 nan 8.210 nan 0.000 0.431 645 D N 0.566 120.976 120.400 0.016 0.000 2.162 645 D HA -0.125 4.515 4.640 -0.001 0.000 0.203 645 D C 2.123 178.416 176.300 -0.011 0.000 0.967 645 D CA 0.857 54.859 54.000 0.004 0.000 0.840 645 D CB 0.048 40.859 40.800 0.019 0.000 0.972 645 D HN 0.276 nan 8.370 nan 0.000 0.482 646 K N -0.044 120.356 120.400 -0.001 0.000 2.001 646 K HA -0.159 4.161 4.320 -0.001 0.000 0.214 646 K C 0.513 177.068 176.600 -0.075 0.000 1.050 646 K CA 0.709 56.976 56.287 -0.033 0.000 0.934 646 K CB -0.512 31.975 32.500 -0.021 0.000 0.718 646 K HN 0.186 nan 8.250 nan 0.000 0.443 647 Y N 2.976 123.139 120.300 -0.228 0.000 2.644 647 Y HA -0.169 4.380 4.550 -0.001 0.000 0.356 647 Y C 0.047 175.767 175.900 -0.300 0.000 1.302 647 Y CA 0.652 58.559 58.100 -0.322 0.000 1.885 647 Y CB -1.267 36.880 38.460 -0.521 0.000 1.597 647 Y HN 0.284 nan 8.280 nan 0.000 0.433 648 D N 0.603 120.892 120.400 -0.185 0.000 3.067 648 D HA -0.361 4.279 4.640 -0.001 0.000 0.216 648 D C 1.105 177.331 176.300 -0.124 0.000 1.162 648 D CA 1.420 55.321 54.000 -0.165 0.000 0.960 648 D CB -0.508 40.172 40.800 -0.199 0.000 1.129 648 D HN 0.734 nan 8.370 nan 0.000 0.408 649 K N -2.191 118.149 120.400 -0.100 0.000 5.342 649 K HA -0.240 4.079 4.320 -0.001 0.000 0.263 649 K C 0.927 177.473 176.600 -0.090 0.000 0.748 649 K CA 2.146 58.389 56.287 -0.074 0.000 0.857 649 K CB -1.759 30.708 32.500 -0.056 0.000 0.775 649 K HN 0.279 nan 8.250 nan 0.000 0.820 650 G N 2.491 111.244 108.800 -0.079 0.000 3.161 650 G HA2 0.458 4.417 3.960 -0.001 0.000 0.293 650 G HA3 0.458 4.417 3.960 -0.001 0.000 0.293 650 G C -0.002 174.830 174.900 -0.113 0.000 0.893 650 G CA -0.200 44.855 45.100 -0.076 0.000 1.756 650 G HN 0.384 nan 8.290 nan 0.000 0.549 651 L N -0.365 120.738 121.223 -0.200 0.000 2.319 651 L HA 0.581 4.920 4.340 -0.001 0.000 0.280 651 L C 0.668 177.398 176.870 -0.233 0.000 1.099 651 L CA -0.815 53.867 54.840 -0.262 0.000 0.828 651 L CB 0.992 42.802 42.059 -0.414 0.000 1.150 651 L HN 0.212 nan 8.230 nan 0.000 0.442 652 R N 3.105 123.525 120.500 -0.134 0.000 2.466 652 R HA 0.183 4.522 4.340 -0.001 0.000 0.279 652 R C 1.525 177.791 176.300 -0.057 0.000 0.976 652 R CA 0.360 56.429 56.100 -0.052 0.000 1.081 652 R CB 0.543 30.831 30.300 -0.020 0.000 1.215 652 R HN 1.019 nan 8.270 nan 0.000 0.546 653 G N 0.491 109.219 108.800 -0.119 0.000 2.882 653 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.206 653 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.206 653 G C -0.052 174.968 174.900 0.199 0.000 1.155 653 G CA 0.333 45.406 45.100 -0.046 0.000 0.800 653 G HN 0.048 nan 8.290 nan 0.000 0.524 654 F N -1.293 118.608 119.950 -0.083 0.000 2.508 654 F HA 0.492 5.018 4.527 -0.001 0.000 0.325 654 F C 0.419 176.224 175.800 0.009 0.000 1.090 654 F CA -2.527 55.465 58.000 -0.014 0.000 0.945 654 F CB 1.512 40.575 39.000 0.104 0.000 1.156 654 F HN -0.031 nan 8.300 nan 0.000 0.463 655 Y N 0.959 121.453 120.300 0.323 0.000 2.583 655 Y HA 0.060 4.610 4.550 -0.001 0.000 0.293 655 Y C 0.633 176.741 175.900 0.345 0.000 1.157 655 Y CA 0.237 58.480 58.100 0.238 0.000 1.315 655 Y CB -0.289 38.249 38.460 0.131 0.000 1.021 655 Y HN 0.443 nan 8.280 nan 0.000 0.536 656 M N -2.483 117.430 119.600 0.521 0.000 2.727 656 M HA 0.473 4.952 4.480 -0.001 0.000 0.300 656 M C -0.802 175.716 176.300 0.363 0.000 1.246 656 M CA -1.141 54.424 55.300 0.441 0.000 0.835 656 M CB 1.152 34.000 32.600 0.412 0.000 1.755 656 M HN -0.316 nan 8.290 nan 0.000 0.473 657 N N 1.009 119.875 118.700 0.277 0.000 2.508 657 N HA 0.117 4.857 4.740 -0.001 0.000 0.253 657 N C -0.137 175.511 175.510 0.230 0.000 1.145 657 N CA -0.003 53.187 53.050 0.232 0.000 0.973 657 N CB -0.143 38.440 38.487 0.158 0.000 1.305 657 N HN 0.808 nan 8.380 nan 0.000 0.506 658 Y N 3.385 123.785 120.300 0.168 0.000 2.151 658 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 658 Y C 1.849 177.764 175.900 0.025 0.000 1.166 658 Y CA 1.699 59.868 58.100 0.116 0.000 1.163 658 Y CB 0.106 38.720 38.460 0.257 0.000 0.974 658 Y HN 0.519 nan 8.280 nan 0.000 0.511 659 M N -0.087 119.671 119.600 0.263 0.000 2.539 659 M HA -0.131 4.349 4.480 -0.001 0.000 0.261 659 M C 1.611 177.934 176.300 0.040 0.000 1.069 659 M CA 1.561 56.954 55.300 0.155 0.000 1.081 659 M CB -0.075 32.607 32.600 0.136 0.000 1.412 659 M HN 0.363 nan 8.290 nan 0.000 0.482 660 E N -0.843 119.374 120.200 0.028 0.000 2.419 660 E HA 0.004 4.354 4.350 -0.001 0.000 0.197 660 E C -0.339 176.265 176.600 0.007 0.000 0.920 660 E CA 0.465 56.880 56.400 0.025 0.000 1.085 660 E CB 0.520 30.254 29.700 0.057 0.000 1.084 660 E HN 0.415 nan 8.360 nan 0.000 0.490 661 D N 2.060 122.478 120.400 0.030 0.000 2.970 661 D HA 0.180 4.820 4.640 -0.001 0.000 0.282 661 D C 0.015 176.351 176.300 0.060 0.000 1.291 661 D CA -0.232 53.817 54.000 0.081 0.000 0.967 661 D CB -0.127 40.767 40.800 0.157 0.000 1.017 661 D HN 0.142 nan 8.370 nan 0.000 0.512 662 L N -3.330 117.799 121.223 -0.156 0.000 2.301 662 L HA 0.774 5.113 4.340 -0.001 0.000 0.264 662 L C -2.239 174.416 176.870 -0.358 0.000 1.016 662 L CA -2.473 52.119 54.840 -0.413 0.000 0.821 662 L CB 2.294 43.748 42.059 -1.008 0.000 1.346 662 L HN -0.338 nan 8.230 nan 0.000 0.429 663 P HA 0.256 nan 4.420 nan 0.000 0.257 663 P C 0.175 177.331 177.300 -0.239 0.000 1.325 663 P CA 0.172 63.088 63.100 -0.308 0.000 0.850 663 P CB 0.604 31.969 31.700 -0.558 0.000 1.324 664 G N -0.115 108.558 108.800 -0.213 0.000 2.687 664 G HA2 0.585 4.544 3.960 -0.001 0.000 0.291 664 G HA3 0.585 4.544 3.960 -0.001 0.000 0.291 664 G C -3.443 171.217 174.900 -0.402 0.000 1.420 664 G CA -1.600 43.164 45.100 -0.560 0.000 0.796 664 G HN -0.301 nan 8.290 nan 0.000 0.485 665 P HA 0.480 nan 4.420 nan 0.000 0.276 665 P C -0.573 176.720 177.300 -0.011 0.000 1.244 665 P CA -0.462 62.522 63.100 -0.193 0.000 0.801 665 P CB 1.185 32.768 31.700 -0.195 0.000 1.006 666 I N 2.108 122.648 120.570 -0.049 0.000 2.312 666 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 666 I C -0.309 175.804 176.117 -0.006 0.000 1.008 666 I CA -0.451 60.903 61.300 0.091 0.000 1.226 666 I CB 0.208 38.283 38.000 0.126 0.000 1.371 666 I HN 0.261 nan 8.210 nan 0.000 0.468 667 Y N 3.498 123.941 120.300 0.239 0.000 2.387 667 Y HA 0.279 4.828 4.550 -0.001 0.000 0.336 667 Y C 1.425 177.510 175.900 0.309 0.000 1.067 667 Y CA -0.533 57.692 58.100 0.208 0.000 1.114 667 Y CB 1.910 40.436 38.460 0.111 0.000 1.208 667 Y HN 0.607 nan 8.280 nan 0.000 0.458 668 T N -2.858 111.943 114.554 0.411 0.000 2.990 668 T HA 0.074 4.423 4.350 -0.001 0.000 0.249 668 T C 0.186 175.137 174.700 0.420 0.000 1.039 668 T CA -0.084 62.243 62.100 0.380 0.000 1.036 668 T CB 0.336 69.348 68.868 0.239 0.000 0.994 668 T HN 0.569 nan 8.240 nan 0.000 0.489 669 E N 2.345 122.719 120.200 0.290 0.000 2.227 669 E HA 0.317 4.667 4.350 -0.001 0.000 0.268 669 E C -2.667 173.780 176.600 -0.254 0.000 0.907 669 E CA -2.261 54.186 56.400 0.078 0.000 0.786 669 E CB 2.564 32.313 29.700 0.083 0.000 1.191 669 E HN -0.037 nan 8.360 nan 0.000 0.411 670 P HA 0.115 nan 4.420 nan 0.000 0.255 670 P C 0.383 177.201 177.300 -0.802 0.000 1.248 670 P CA 0.275 62.744 63.100 -1.051 0.000 0.807 670 P CB -0.071 30.942 31.700 -1.144 0.000 1.150 671 Y N 0.158 120.297 120.300 -0.269 0.000 2.365 671 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 671 Y C 2.702 178.454 175.900 -0.245 0.000 1.119 671 Y CA 1.090 59.062 58.100 -0.213 0.000 1.203 671 Y CB -1.530 36.865 38.460 -0.108 0.000 1.026 671 Y HN -0.030 nan 8.280 nan 0.000 0.549 672 G N 0.073 108.777 108.800 -0.159 0.000 2.394 672 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 672 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 672 G C 1.746 176.237 174.900 -0.682 0.000 1.165 672 G CA 0.453 45.413 45.100 -0.232 0.000 0.784 672 G HN 0.351 nan 8.290 nan 0.000 0.535 673 L N 0.699 121.250 121.223 -1.120 0.000 1.997 673 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 673 L C 3.189 179.599 176.870 -0.767 0.000 1.074 673 L CA 2.081 56.193 54.840 -1.213 0.000 0.763 673 L CB -0.463 40.983 42.059 -1.021 0.000 0.890 673 L HN 0.320 nan 8.230 nan 0.000 0.434 674 A N -0.099 122.391 122.820 -0.550 0.000 1.865 674 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 674 A C 2.189 179.614 177.584 -0.266 0.000 1.191 674 A CA 1.871 53.684 52.037 -0.372 0.000 0.623 674 A CB -0.493 18.376 19.000 -0.218 0.000 0.826 674 A HN 0.389 nan 8.150 nan 0.000 0.444 675 K N -0.291 119.995 120.400 -0.191 0.000 2.044 675 K HA -0.219 4.101 4.320 -0.001 0.000 0.210 675 K C 1.911 178.457 176.600 -0.090 0.000 1.049 675 K CA 1.880 58.107 56.287 -0.101 0.000 0.927 675 K CB -0.572 31.899 32.500 -0.048 0.000 0.713 675 K HN 0.705 nan 8.250 nan 0.000 0.443 676 E N 0.786 120.909 120.200 -0.127 0.000 2.058 676 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 676 E C 1.866 178.434 176.600 -0.054 0.000 0.997 676 E CA 0.816 57.208 56.400 -0.014 0.000 0.801 676 E CB -0.128 29.633 29.700 0.102 0.000 0.746 676 E HN -0.004 nan 8.360 nan 0.000 0.450 677 L N 0.988 122.035 121.223 -0.294 0.000 2.197 677 L HA -0.195 4.144 4.340 -0.001 0.000 0.215 677 L C 2.129 178.942 176.870 -0.095 0.000 1.095 677 L CA 1.658 56.290 54.840 -0.346 0.000 0.764 677 L CB -0.796 40.905 42.059 -0.597 0.000 0.897 677 L HN 0.088 nan 8.230 nan 0.000 0.436 678 K N -0.315 120.072 120.400 -0.021 0.000 2.281 678 K HA -0.127 4.192 4.320 -0.001 0.000 0.203 678 K C 0.661 177.351 176.600 0.149 0.000 1.046 678 K CA 0.757 57.105 56.287 0.102 0.000 0.938 678 K CB -0.075 32.453 32.500 0.046 0.000 0.737 678 K HN 0.178 nan 8.250 nan 0.000 0.458 679 N N 0.315 119.092 118.700 0.128 0.000 2.750 679 N HA 0.069 4.809 4.740 -0.001 0.000 0.253 679 N C 0.271 175.876 175.510 0.158 0.000 1.408 679 N CA -0.119 53.011 53.050 0.132 0.000 0.780 679 N CB 0.131 38.676 38.487 0.098 0.000 1.191 679 N HN 0.011 nan 8.380 nan 0.000 0.511 680 L N 0.303 121.645 121.223 0.199 0.000 2.103 680 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 680 L C 0.650 177.615 176.870 0.159 0.000 1.080 680 L CA 1.816 56.780 54.840 0.206 0.000 0.764 680 L CB -0.029 42.169 42.059 0.231 0.000 0.890 680 L HN 0.404 nan 8.230 nan 0.000 0.435 681 D N -0.826 119.649 120.400 0.125 0.000 2.183 681 D HA -0.185 4.454 4.640 -0.001 0.000 0.203 681 D C 2.088 178.444 176.300 0.094 0.000 0.969 681 D CA 0.919 54.976 54.000 0.095 0.000 0.842 681 D CB -0.026 40.817 40.800 0.072 0.000 0.957 681 D HN 0.267 nan 8.370 nan 0.000 0.484 682 K N 0.868 121.331 120.400 0.104 0.000 2.097 682 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 682 K C 1.590 178.270 176.600 0.134 0.000 1.050 682 K CA 1.039 57.388 56.287 0.102 0.000 0.938 682 K CB 0.126 32.688 32.500 0.102 0.000 0.718 682 K HN 0.036 nan 8.250 nan 0.000 0.442 683 V N 1.057 121.076 119.914 0.176 0.000 2.379 683 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 683 V C 2.553 178.756 176.094 0.183 0.000 1.044 683 V CA 1.889 64.324 62.300 0.226 0.000 1.036 683 V CB -0.851 31.127 31.823 0.258 0.000 0.664 683 V HN 0.400 nan 8.190 nan 0.000 0.453 684 Q N 0.557 120.432 119.800 0.126 0.000 2.084 684 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 684 Q C 2.259 178.310 176.000 0.084 0.000 0.978 684 Q CA 2.001 57.859 55.803 0.091 0.000 0.844 684 Q CB -0.311 28.470 28.738 0.072 0.000 0.898 684 Q HN 0.701 nan 8.270 nan 0.000 0.426 685 Q N -0.423 119.422 119.800 0.075 0.000 2.083 685 Q HA -0.170 4.170 4.340 -0.001 0.000 0.198 685 Q C 2.056 178.073 176.000 0.029 0.000 0.969 685 Q CA 1.367 57.197 55.803 0.046 0.000 0.838 685 Q CB -0.097 28.664 28.738 0.037 0.000 0.900 685 Q HN 0.564 nan 8.270 nan 0.000 0.436 686 Q N -0.486 119.338 119.800 0.040 0.000 2.291 686 Q HA -0.155 4.185 4.340 -0.001 0.000 0.205 686 Q C 0.392 176.262 176.000 -0.217 0.000 0.970 686 Q CA 1.139 56.901 55.803 -0.068 0.000 0.876 686 Q CB 0.286 29.002 28.738 -0.037 0.000 0.935 686 Q HN 0.431 nan 8.270 nan 0.000 0.455 687 Y N -1.369 118.919 120.300 -0.019 0.000 2.527 687 Y HA 0.099 4.649 4.550 -0.001 0.000 0.247 687 Y C 1.727 177.612 175.900 -0.025 0.000 1.138 687 Y CA -0.278 57.799 58.100 -0.037 0.000 1.228 687 Y CB 0.665 39.076 38.460 -0.083 0.000 1.252 687 Y HN 0.106 nan 8.280 nan 0.000 0.531 688 Q N 1.345 121.201 119.800 0.093 0.000 2.096 688 Q HA -0.252 4.087 4.340 -0.001 0.000 0.208 688 Q C 1.750 177.787 176.000 0.061 0.000 0.993 688 Q CA 2.382 58.223 55.803 0.062 0.000 0.862 688 Q CB -0.014 28.743 28.738 0.031 0.000 0.915 688 Q HN 0.479 nan 8.270 nan 0.000 0.416 689 E N -0.258 119.966 120.200 0.040 0.000 2.085 689 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 689 E C 2.026 178.672 176.600 0.077 0.000 0.994 689 E CA 1.316 57.740 56.400 0.040 0.000 0.801 689 E CB -0.083 29.622 29.700 0.009 0.000 0.743 689 E HN 0.355 nan 8.360 nan 0.000 0.453 690 K N 0.424 120.886 120.400 0.103 0.000 2.097 690 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 690 K C 2.190 178.888 176.600 0.163 0.000 1.050 690 K CA 0.783 57.155 56.287 0.142 0.000 0.938 690 K CB -0.048 32.567 32.500 0.192 0.000 0.718 690 K HN 0.132 nan 8.250 nan 0.000 0.442 691 I N 1.401 122.054 120.570 0.139 0.000 2.361 691 I HA -0.268 3.901 4.170 -0.001 0.000 0.251 691 I C 1.502 177.747 176.117 0.212 0.000 1.133 691 I CA 1.152 62.536 61.300 0.140 0.000 1.413 691 I CB -0.284 37.761 38.000 0.075 0.000 1.073 691 I HN 0.165 nan 8.210 nan 0.000 0.424 692 D N 0.998 121.492 120.400 0.157 0.000 2.137 692 D HA -0.030 4.610 4.640 -0.001 0.000 0.202 692 D C 2.301 178.726 176.300 0.208 0.000 0.970 692 D CA 1.285 55.377 54.000 0.154 0.000 0.837 692 D CB -0.021 40.825 40.800 0.075 0.000 0.981 692 D HN 0.264 nan 8.370 nan 0.000 0.475 693 A N 0.793 123.720 122.820 0.178 0.000 1.883 693 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 693 A C 2.125 179.834 177.584 0.209 0.000 1.186 693 A CA 1.089 53.218 52.037 0.153 0.000 0.624 693 A CB -1.125 17.953 19.000 0.130 0.000 0.822 693 A HN 0.197 nan 8.150 nan 0.000 0.444 694 F N -0.821 119.223 119.950 0.156 0.000 2.065 694 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 694 F C 2.230 178.194 175.800 0.274 0.000 1.112 694 F CA 2.234 60.389 58.000 0.258 0.000 1.212 694 F CB -0.754 38.364 39.000 0.196 0.000 0.975 694 F HN 0.425 nan 8.300 nan 0.000 0.476 695 Y N 0.878 121.332 120.300 0.258 0.000 2.256 695 Y HA -0.257 4.293 4.550 -0.001 0.000 0.288 695 Y C 2.085 177.992 175.900 0.011 0.000 1.155 695 Y CA 1.982 60.160 58.100 0.130 0.000 1.203 695 Y CB -0.565 37.965 38.460 0.117 0.000 0.980 695 Y HN 0.089 nan 8.280 nan 0.000 0.530 696 D N -0.116 120.327 120.400 0.072 0.000 2.091 696 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 696 D C 2.208 178.350 176.300 -0.263 0.000 0.980 696 D CA 1.348 55.305 54.000 -0.072 0.000 0.831 696 D CB -0.412 40.394 40.800 0.010 0.000 0.987 696 D HN 0.319 nan 8.370 nan 0.000 0.460 697 R N -0.768 119.516 120.500 -0.359 0.000 2.115 697 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 697 R C 1.093 176.856 176.300 -0.896 0.000 1.111 697 R CA 1.090 56.769 56.100 -0.702 0.000 0.976 697 R CB -0.000 29.701 30.300 -0.998 0.000 0.870 697 R HN 0.176 nan 8.270 nan 0.000 0.445 698 F N -2.937 116.766 119.950 -0.412 0.000 2.767 698 F HA 0.208 4.735 4.527 -0.001 0.000 0.323 698 F C 0.975 176.573 175.800 -0.337 0.000 1.091 698 F CA -0.501 57.248 58.000 -0.418 0.000 1.192 698 F CB 0.937 39.623 39.000 -0.523 0.000 1.056 698 F HN -0.011 nan 8.300 nan 0.000 0.571 699 C N -0.852 118.258 119.300 -0.315 0.000 3.911 699 C HA 0.131 4.591 4.460 -0.001 0.000 0.318 699 C C 1.947 176.524 174.990 -0.689 0.000 1.643 699 C CA 0.106 58.882 59.018 -0.403 0.000 1.845 699 C CB -0.968 26.587 27.740 -0.308 0.000 2.981 699 C HN 0.356 nan 8.230 nan 0.000 0.656 700 S N 0.162 115.465 115.700 -0.662 0.000 2.701 700 S HA 0.105 4.575 4.470 -0.001 0.000 0.220 700 S C 0.869 175.334 174.600 -0.225 0.000 0.954 700 S CA 0.319 58.221 58.200 -0.497 0.000 0.936 700 S CB -0.340 62.668 63.200 -0.320 0.000 0.777 700 S HN 0.370 nan 8.310 nan 0.000 0.518 701 V N 0.783 120.573 119.914 -0.207 0.000 3.605 701 V HA 0.172 4.292 4.120 -0.001 0.000 0.284 701 V C -0.518 175.514 176.094 -0.105 0.000 1.386 701 V CA -0.020 62.194 62.300 -0.143 0.000 1.053 701 V CB -0.130 31.596 31.823 -0.162 0.000 0.857 701 V HN 0.370 nan 8.190 nan 0.000 0.436 702 D N 1.859 122.211 120.400 -0.080 0.000 2.336 702 D HA 0.153 4.793 4.640 -0.001 0.000 0.249 702 D C 0.957 177.258 176.300 0.001 0.000 1.213 702 D CA 0.016 53.998 54.000 -0.031 0.000 0.870 702 D CB 0.208 41.012 40.800 0.007 0.000 1.076 702 D HN 0.330 nan 8.370 nan 0.000 0.483 703 N N 2.329 121.025 118.700 -0.006 0.000 2.461 703 N HA 0.008 4.748 4.740 -0.001 0.000 0.188 703 N C 1.191 176.715 175.510 0.024 0.000 1.134 703 N CA 0.163 53.221 53.050 0.012 0.000 0.878 703 N CB 0.504 38.994 38.487 0.006 0.000 0.972 703 N HN 0.569 nan 8.380 nan 0.000 0.456 704 G N 1.656 110.470 108.800 0.024 0.000 2.148 704 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.254 704 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.254 704 G C 0.549 175.460 174.900 0.018 0.000 0.981 704 G CA 0.350 45.467 45.100 0.028 0.000 0.670 704 G HN 0.407 nan 8.290 nan 0.000 0.528 705 K N -0.360 120.043 120.400 0.006 0.000 2.506 705 K HA 0.613 4.933 4.320 -0.001 0.000 0.204 705 K C 2.227 178.819 176.600 -0.014 0.000 1.045 705 K CA 0.422 56.703 56.287 -0.010 0.000 1.074 705 K CB 0.502 33.004 32.500 0.003 0.000 0.842 705 K HN 0.334 nan 8.250 nan 0.000 0.514 706 A N 0.897 123.715 122.820 -0.004 0.000 1.858 706 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 706 A C 2.046 179.644 177.584 0.023 0.000 1.190 706 A CA 1.840 53.884 52.037 0.012 0.000 0.617 706 A CB -0.484 18.531 19.000 0.026 0.000 0.827 706 A HN 0.204 nan 8.150 nan 0.000 0.443 707 S N -0.170 115.535 115.700 0.009 0.000 2.374 707 S HA -0.290 4.180 4.470 -0.001 0.000 0.227 707 S C 2.163 176.547 174.600 -0.361 0.000 1.037 707 S CA 1.849 60.039 58.200 -0.015 0.000 1.024 707 S CB -0.418 62.846 63.200 0.105 0.000 0.861 707 S HN 0.838 nan 8.310 nan 0.000 0.456 708 Q N -0.170 119.258 119.800 -0.620 0.000 2.172 708 Q HA -0.128 4.212 4.340 -0.001 0.000 0.200 708 Q C 1.966 177.669 176.000 -0.494 0.000 0.964 708 Q CA 1.084 56.150 55.803 -1.228 0.000 0.855 708 Q CB -0.484 27.759 28.738 -0.825 0.000 0.918 708 Q HN 0.649 nan 8.270 nan 0.000 0.444 709 Y N 1.026 121.149 120.300 -0.295 0.000 2.097 709 Y HA -0.241 4.308 4.550 -0.001 0.000 0.282 709 Y C 1.977 177.799 175.900 -0.130 0.000 1.152 709 Y CA 1.749 59.750 58.100 -0.164 0.000 1.136 709 Y CB 0.001 38.390 38.460 -0.118 0.000 0.975 709 Y HN 0.158 nan 8.280 nan 0.000 0.498 710 I N 0.227 120.884 120.570 0.145 0.000 2.361 710 I HA -0.210 3.959 4.170 -0.001 0.000 0.251 710 I C 2.594 178.750 176.117 0.065 0.000 1.133 710 I CA 1.518 62.882 61.300 0.106 0.000 1.413 710 I CB -2.060 36.023 38.000 0.137 0.000 1.073 710 I HN 0.425 nan 8.210 nan 0.000 0.424 711 G N 0.792 109.629 108.800 0.061 0.000 2.404 711 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.215 711 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.215 711 G C 1.250 176.299 174.900 0.249 0.000 1.174 711 G CA 0.617 45.893 45.100 0.293 0.000 0.780 711 G HN 0.291 nan 8.290 nan 0.000 0.537 712 D N -0.195 120.266 120.400 0.101 0.000 2.264 712 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 712 D C 2.276 178.543 176.300 -0.056 0.000 0.966 712 D CA 0.177 54.212 54.000 0.058 0.000 0.864 712 D CB -0.035 40.725 40.800 -0.066 0.000 0.933 712 D HN 0.248 nan 8.370 nan 0.000 0.499 713 L N 0.488 121.615 121.223 -0.160 0.000 2.044 713 L HA -0.020 4.320 4.340 -0.001 0.000 0.205 713 L C 2.002 178.820 176.870 -0.087 0.000 1.075 713 L CA 1.279 56.012 54.840 -0.177 0.000 0.747 713 L CB -0.410 41.504 42.059 -0.242 0.000 0.903 713 L HN -0.043 nan 8.230 nan 0.000 0.435 714 I N -0.876 119.625 120.570 -0.116 0.000 2.163 714 I HA -0.377 3.793 4.170 -0.001 0.000 0.243 714 I C 2.527 178.486 176.117 -0.262 0.000 1.085 714 I CA 1.727 62.826 61.300 -0.335 0.000 1.347 714 I CB -0.591 37.179 38.000 -0.384 0.000 1.044 714 I HN 0.440 nan 8.210 nan 0.000 0.408 715 H N 1.354 120.283 119.070 -0.235 0.000 2.267 715 H HA -0.226 4.330 4.556 -0.001 0.000 0.297 715 H C 2.315 177.572 175.328 -0.118 0.000 1.080 715 H CA 2.117 58.020 56.048 -0.241 0.000 1.278 715 H CB -0.034 29.514 29.762 -0.357 0.000 1.365 715 H HN 0.065 nan 8.280 nan 0.000 0.489 716 K N -0.212 120.196 120.400 0.013 0.000 2.074 716 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 716 K C 1.667 178.249 176.600 -0.030 0.000 1.048 716 K CA 1.898 58.181 56.287 -0.006 0.000 0.926 716 K CB -0.099 32.407 32.500 0.010 0.000 0.713 716 K HN 0.379 nan 8.250 nan 0.000 0.444 717 D N 0.564 120.963 120.400 -0.002 0.000 2.117 717 D HA -0.163 4.477 4.640 -0.001 0.000 0.197 717 D C 1.685 177.993 176.300 0.015 0.000 0.987 717 D CA 1.300 55.341 54.000 0.069 0.000 0.829 717 D CB -0.051 40.912 40.800 0.272 0.000 0.961 717 D HN 0.485 nan 8.370 nan 0.000 0.460 718 I N -2.045 118.479 120.570 -0.078 0.000 3.793 718 I HA 0.071 4.240 4.170 -0.001 0.000 0.315 718 I C 1.466 177.500 176.117 -0.139 0.000 1.275 718 I CA 0.260 61.486 61.300 -0.123 0.000 1.214 718 I CB 0.198 38.048 38.000 -0.250 0.000 1.018 718 I HN -0.200 nan 8.210 nan 0.000 0.439 719 K N 1.329 121.632 120.400 -0.160 0.000 2.044 719 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 719 K C 1.912 178.480 176.600 -0.055 0.000 1.049 719 K CA 1.373 57.591 56.287 -0.116 0.000 0.945 719 K CB 0.030 32.456 32.500 -0.123 0.000 0.724 719 K HN 0.433 nan 8.250 nan 0.000 0.440 720 E N 1.241 121.416 120.200 -0.041 0.000 2.023 720 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 720 E C 2.089 178.674 176.600 -0.025 0.000 1.003 720 E CA 1.298 57.684 56.400 -0.022 0.000 0.809 720 E CB -0.326 29.367 29.700 -0.012 0.000 0.755 720 E HN 0.361 nan 8.360 nan 0.000 0.449 721 Q N 0.062 119.844 119.800 -0.030 0.000 2.268 721 Q HA -0.143 4.197 4.340 -0.001 0.000 0.210 721 Q C 0.304 176.286 176.000 -0.030 0.000 0.988 721 Q CA 0.429 56.212 55.803 -0.033 0.000 0.883 721 Q CB -0.075 28.640 28.738 -0.039 0.000 0.911 721 Q HN 0.072 nan 8.270 nan 0.000 0.430 722 L N 2.028 123.233 121.223 -0.030 0.000 2.505 722 L HA 0.110 4.449 4.340 -0.001 0.000 0.279 722 L C -0.300 176.563 176.870 -0.011 0.000 1.211 722 L CA 1.249 56.079 54.840 -0.018 0.000 1.059 722 L CB -0.884 41.167 42.059 -0.013 0.000 1.340 722 L HN 0.138 nan 8.230 nan 0.000 0.447 723 E N 0.000 120.194 120.200 -0.010 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 723 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 723 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440