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 3l7m_1_B 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 MAYLISNALD 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 0.000 177.618 177.584 0.056 0.000 1.274 313 A CA 0.000 52.063 52.037 0.044 0.000 0.836 313 A CB 0.000 19.031 19.000 0.052 0.000 0.831 314 F N 1.531 121.458 119.950 -0.038 0.000 2.557 314 F HA 0.332 4.859 4.527 0.000 0.000 0.384 314 F C 0.931 176.714 175.800 -0.029 0.000 1.057 314 F CA 0.872 58.843 58.000 -0.048 0.000 1.169 314 F CB 0.441 39.390 39.000 -0.085 0.000 1.070 314 F HN 0.422 nan 8.300 nan 0.000 0.554 315 K N 6.722 126.948 120.400 -0.290 0.000 2.219 315 K HA 0.152 4.472 4.320 0.000 0.000 0.280 315 K C 0.789 177.363 176.600 -0.044 0.000 1.104 315 K CA -0.297 55.916 56.287 -0.123 0.000 0.925 315 K CB 0.827 33.239 32.500 -0.146 0.000 1.261 315 K HN 0.727 nan 8.250 nan 0.000 0.445 316 V N 4.232 124.262 119.914 0.193 0.000 2.453 316 V HA -0.187 3.933 4.120 0.000 0.000 0.247 316 V C 1.268 177.505 176.094 0.239 0.000 1.048 316 V CA 1.756 64.260 62.300 0.340 0.000 1.049 316 V CB -0.254 31.740 31.823 0.285 0.000 0.672 316 V HN 0.748 nan 8.190 nan 0.000 0.457 317 N N 0.555 119.330 118.700 0.125 0.000 2.069 317 N HA -0.245 4.495 4.740 0.000 0.000 0.191 317 N C 1.844 177.391 175.510 0.063 0.000 1.031 317 N CA 2.261 55.358 53.050 0.079 0.000 0.852 317 N CB -0.545 37.962 38.487 0.035 0.000 1.018 317 N HN 0.761 nan 8.380 nan 0.000 0.423 318 Q N -0.599 119.223 119.800 0.036 0.000 2.077 318 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 318 Q C 1.923 177.958 176.000 0.058 0.000 0.989 318 Q CA 1.459 57.266 55.803 0.008 0.000 0.853 318 Q CB -0.335 28.379 28.738 -0.040 0.000 0.907 318 Q HN 0.393 nan 8.270 nan 0.000 0.418 319 F N 1.208 121.142 119.950 -0.026 0.000 2.091 319 F HA -0.218 4.309 4.527 0.000 0.000 0.299 319 F C 2.223 178.061 175.800 0.064 0.000 1.103 319 F CA 1.829 59.859 58.000 0.049 0.000 1.228 319 F CB -0.176 38.967 39.000 0.239 0.000 0.984 319 F HN 0.019 nan 8.300 nan 0.000 0.477 320 R N 0.381 120.927 120.500 0.077 0.000 2.091 320 R HA -0.170 4.170 4.340 0.000 0.000 0.238 320 R C 2.214 178.451 176.300 -0.106 0.000 1.136 320 R CA 1.922 57.997 56.100 -0.042 0.000 0.959 320 R CB -0.355 29.980 30.300 0.058 0.000 0.856 320 R HN 0.368 nan 8.270 nan 0.000 0.437 321 K N -0.454 119.907 120.400 -0.064 0.000 2.057 321 K HA -0.039 4.282 4.320 0.000 0.000 0.206 321 K C 2.109 178.665 176.600 -0.072 0.000 1.050 321 K CA 1.607 57.857 56.287 -0.062 0.000 0.935 321 K CB -0.220 32.244 32.500 -0.060 0.000 0.715 321 K HN 0.091 nan 8.250 nan 0.000 0.439 322 T N 2.123 116.614 114.554 -0.105 0.000 2.720 322 T HA -0.126 4.224 4.350 0.000 0.000 0.268 322 T C 1.776 176.402 174.700 -0.124 0.000 1.037 322 T CA 1.043 63.090 62.100 -0.088 0.000 1.144 322 T CB -0.155 68.660 68.868 -0.088 0.000 0.864 322 T HN -0.017 nan 8.240 nan 0.000 0.444 323 L N 0.669 121.724 121.223 -0.280 0.000 2.056 323 L HA 0.088 4.428 4.340 0.000 0.000 0.207 323 L C 2.560 179.351 176.870 -0.133 0.000 1.078 323 L CA 1.552 56.235 54.840 -0.262 0.000 0.749 323 L CB -0.759 41.054 42.059 -0.411 0.000 0.901 323 L HN 0.103 nan 8.230 nan 0.000 0.433 324 R N -1.685 118.755 120.500 -0.099 0.000 2.073 324 R HA -0.230 4.110 4.340 0.000 0.000 0.234 324 R C 2.449 178.736 176.300 -0.022 0.000 1.134 324 R CA 1.627 57.697 56.100 -0.050 0.000 0.952 324 R CB -0.277 30.006 30.300 -0.030 0.000 0.850 324 R HN 0.441 nan 8.270 nan 0.000 0.433 325 H N -0.477 118.538 119.070 -0.090 0.000 2.326 325 H HA -0.041 4.515 4.556 0.000 0.000 0.301 325 H C 1.818 177.106 175.328 -0.065 0.000 1.081 325 H CA 1.926 57.928 56.048 -0.075 0.000 1.334 325 H CB -0.238 29.480 29.762 -0.074 0.000 1.385 325 H HN 0.017 nan 8.280 nan 0.000 0.504 326 V N 1.041 120.897 119.914 -0.096 0.000 2.370 326 V HA -0.323 3.797 4.120 0.000 0.000 0.252 326 V C 2.552 178.556 176.094 -0.149 0.000 1.068 326 V CA 2.371 64.591 62.300 -0.134 0.000 1.061 326 V CB -0.574 31.206 31.823 -0.070 0.000 0.656 326 V HN 0.469 nan 8.190 nan 0.000 0.455 327 K N -0.042 120.285 120.400 -0.121 0.000 2.025 327 K HA -0.194 4.126 4.320 0.000 0.000 0.207 327 K C 2.063 178.594 176.600 -0.116 0.000 1.049 327 K CA 1.744 57.972 56.287 -0.097 0.000 0.933 327 K CB -0.175 32.282 32.500 -0.072 0.000 0.714 327 K HN 0.440 nan 8.250 nan 0.000 0.438 328 N N 1.091 119.703 118.700 -0.147 0.000 2.120 328 N HA -0.166 4.574 4.740 0.000 0.000 0.188 328 N C 1.869 177.275 175.510 -0.173 0.000 1.024 328 N CA 1.044 54.009 53.050 -0.143 0.000 0.852 328 N CB -0.259 38.151 38.487 -0.128 0.000 1.003 328 N HN 0.166 nan 8.380 nan 0.000 0.424 329 I N 0.595 120.997 120.570 -0.280 0.000 2.179 329 I HA -0.203 3.967 4.170 0.000 0.000 0.242 329 I C 1.979 178.017 176.117 -0.131 0.000 1.088 329 I CA 0.792 61.950 61.300 -0.238 0.000 1.357 329 I CB -0.065 37.736 38.000 -0.332 0.000 1.051 329 I HN -0.122 nan 8.210 nan 0.000 0.409 330 V N 0.211 120.055 119.914 -0.117 0.000 2.515 330 V HA -0.214 3.906 4.120 0.000 0.000 0.250 330 V C 2.074 178.133 176.094 -0.058 0.000 1.058 330 V CA 1.416 63.672 62.300 -0.073 0.000 1.064 330 V CB -0.498 31.288 31.823 -0.062 0.000 0.675 330 V HN 0.359 nan 8.190 nan 0.000 0.461 331 L N -0.820 120.365 121.223 -0.063 0.000 2.591 331 L HA 0.196 4.536 4.340 0.000 0.000 0.228 331 L C 1.135 177.979 176.870 -0.042 0.000 1.133 331 L CA 0.205 55.017 54.840 -0.046 0.000 0.880 331 L CB -0.210 41.823 42.059 -0.045 0.000 1.033 331 L HN 0.309 nan 8.230 nan 0.000 0.450 332 R N 0.030 120.500 120.500 -0.050 0.000 3.531 332 R HA -0.162 4.178 4.340 0.000 0.000 0.280 332 R C -0.098 176.179 176.300 -0.038 0.000 1.130 332 R CA 0.138 56.213 56.100 -0.041 0.000 0.757 332 R CB -1.345 28.938 30.300 -0.028 0.000 1.218 332 R HN 0.173 nan 8.270 nan 0.000 0.454 333 R N 1.049 121.520 120.500 -0.048 0.000 2.543 333 R HA 0.083 4.423 4.340 0.000 0.000 0.277 333 R C 1.281 177.560 176.300 -0.036 0.000 1.074 333 R CA 0.146 56.221 56.100 -0.042 0.000 1.076 333 R CB 0.418 30.688 30.300 -0.050 0.000 0.993 333 R HN 0.108 nan 8.270 nan 0.000 0.459 334 K N 1.429 121.812 120.400 -0.028 0.000 2.211 334 K HA -0.052 4.268 4.320 0.000 0.000 0.203 334 K C 0.464 177.052 176.600 -0.020 0.000 1.050 334 K CA 0.915 57.191 56.287 -0.019 0.000 0.945 334 K CB 0.212 32.701 32.500 -0.017 0.000 0.732 334 K HN 0.400 nan 8.250 nan 0.000 0.451 335 N N 1.415 120.091 118.700 -0.040 0.000 2.515 335 N HA -0.092 4.648 4.740 0.000 0.000 0.191 335 N C 0.865 176.346 175.510 -0.048 0.000 1.182 335 N CA 0.598 53.613 53.050 -0.059 0.000 0.879 335 N CB 0.173 38.610 38.487 -0.084 0.000 0.984 335 N HN 0.362 nan 8.380 nan 0.000 0.453 336 K N 0.256 120.639 120.400 -0.028 0.000 2.103 336 K HA -0.074 4.246 4.320 0.000 0.000 0.207 336 K C 1.275 177.919 176.600 0.073 0.000 1.048 336 K CA 0.961 57.248 56.287 0.000 0.000 0.930 336 K CB 0.035 32.508 32.500 -0.046 0.000 0.716 336 K HN -0.088 nan 8.250 nan 0.000 0.444 337 E N 1.288 121.504 120.200 0.027 0.000 2.077 337 E HA -0.173 4.177 4.350 0.000 0.000 0.193 337 E C 2.119 178.562 176.600 -0.263 0.000 0.989 337 E CA 1.171 57.578 56.400 0.012 0.000 0.800 337 E CB -0.131 29.649 29.700 0.133 0.000 0.746 337 E HN 0.454 nan 8.360 nan 0.000 0.452 338 R N 0.975 121.238 120.500 -0.395 0.000 2.070 338 R HA -0.124 4.216 4.340 0.000 0.000 0.233 338 R C 2.436 178.553 176.300 -0.304 0.000 1.137 338 R CA 2.279 57.942 56.100 -0.728 0.000 0.945 338 R CB -0.341 29.724 30.300 -0.391 0.000 0.845 338 R HN 0.171 nan 8.270 nan 0.000 0.430 339 S N 0.601 116.243 115.700 -0.097 0.000 2.402 339 S HA -0.128 4.342 4.470 0.000 0.000 0.229 339 S C 1.971 176.511 174.600 -0.100 0.000 1.021 339 S CA 0.930 59.133 58.200 0.005 0.000 0.974 339 S CB -0.520 62.760 63.200 0.134 0.000 0.800 339 S HN 0.371 nan 8.310 nan 0.000 0.484 340 L N 1.247 122.368 121.223 -0.169 0.000 1.989 340 L HA -0.073 4.267 4.340 0.000 0.000 0.211 340 L C 2.275 179.004 176.870 -0.236 0.000 1.071 340 L CA 2.120 56.671 54.840 -0.482 0.000 0.749 340 L CB -1.454 40.469 42.059 -0.226 0.000 0.890 340 L HN 0.400 nan 8.230 nan 0.000 0.431 341 Y N 0.622 120.762 120.300 -0.268 0.000 2.040 341 Y HA -0.372 4.178 4.550 0.000 0.000 0.275 341 Y C 2.410 178.228 175.900 -0.136 0.000 1.171 341 Y CA 2.379 60.361 58.100 -0.196 0.000 1.123 341 Y CB -0.925 37.337 38.460 -0.330 0.000 0.963 341 Y HN 0.479 nan 8.280 nan 0.000 0.493 342 D N 0.064 120.282 120.400 -0.305 0.000 2.182 342 D HA -0.208 4.432 4.640 0.000 0.000 0.201 342 D C 2.264 178.395 176.300 -0.281 0.000 0.986 342 D CA 1.387 55.186 54.000 -0.336 0.000 0.847 342 D CB -0.421 40.320 40.800 -0.098 0.000 0.942 342 D HN 0.528 nan 8.370 nan 0.000 0.467 343 L N -0.418 120.660 121.223 -0.242 0.000 2.131 343 L HA -0.069 4.271 4.340 0.000 0.000 0.206 343 L C 2.139 178.895 176.870 -0.190 0.000 1.087 343 L CA 1.761 56.481 54.840 -0.200 0.000 0.767 343 L CB -0.307 41.608 42.059 -0.240 0.000 0.917 343 L HN 0.264 nan 8.230 nan 0.000 0.441 344 T N -4.909 109.517 114.554 -0.213 0.000 3.000 344 T HA -0.026 4.324 4.350 0.000 0.000 0.248 344 T C 0.713 175.319 174.700 -0.157 0.000 1.034 344 T CA -0.285 61.721 62.100 -0.156 0.000 1.060 344 T CB -0.180 68.616 68.868 -0.120 0.000 0.983 344 T HN 0.126 nan 8.240 nan 0.000 0.482 345 D N 3.196 123.441 120.400 -0.260 0.000 2.658 345 D HA 0.088 4.728 4.640 0.000 0.000 0.230 345 D C -0.042 176.167 176.300 -0.150 0.000 1.118 345 D CA 0.729 54.579 54.000 -0.250 0.000 0.848 345 D CB 0.349 40.811 40.800 -0.564 0.000 1.160 345 D HN 0.758 nan 8.370 nan 0.000 0.497 346 K N 1.939 122.293 120.400 -0.077 0.000 2.532 346 K HA 0.264 4.584 4.320 0.000 0.000 0.265 346 K C 0.467 177.049 176.600 -0.030 0.000 0.948 346 K CA -0.863 55.390 56.287 -0.056 0.000 0.842 346 K CB 1.151 33.620 32.500 -0.052 0.000 1.392 346 K HN 0.151 nan 8.250 nan 0.000 0.436 347 E N 0.662 120.843 120.200 -0.032 0.000 2.233 347 E HA -0.226 4.124 4.350 0.000 0.000 0.199 347 E C 0.346 176.935 176.600 -0.018 0.000 1.004 347 E CA 1.981 58.365 56.400 -0.027 0.000 0.819 347 E CB 0.092 29.771 29.700 -0.035 0.000 0.738 347 E HN 0.565 nan 8.360 nan 0.000 0.478 348 D N -1.036 119.354 120.400 -0.017 0.000 2.349 348 D HA 0.010 4.650 4.640 0.000 0.000 0.224 348 D C 0.619 176.918 176.300 -0.001 0.000 1.029 348 D CA 0.273 54.266 54.000 -0.011 0.000 0.879 348 D CB -0.125 40.667 40.800 -0.013 0.000 0.906 348 D HN 0.307 nan 8.370 nan 0.000 0.528 349 N N -0.699 118.006 118.700 0.009 0.000 2.416 349 N HA -0.013 4.727 4.740 0.000 0.000 0.177 349 N C 0.071 175.598 175.510 0.029 0.000 1.036 349 N CA -0.005 53.060 53.050 0.025 0.000 0.901 349 N CB 0.756 39.270 38.487 0.045 0.000 0.976 349 N HN -0.093 nan 8.380 nan 0.000 0.444 350 V N 2.867 122.794 119.914 0.022 0.000 2.425 350 V HA -0.025 4.095 4.120 0.000 0.000 0.276 350 V C 0.138 176.234 176.094 0.004 0.000 1.017 350 V CA 0.503 62.814 62.300 0.019 0.000 1.062 350 V CB 0.025 31.850 31.823 0.002 0.000 0.997 350 V HN 0.147 nan 8.190 nan 0.000 0.476 351 K N 7.575 127.978 120.400 0.005 0.000 2.262 351 K HA 0.281 4.601 4.320 0.000 0.000 0.282 351 K C -1.718 174.866 176.600 -0.026 0.000 1.066 351 K CA -1.548 54.735 56.287 -0.007 0.000 0.901 351 K CB 1.274 33.773 32.500 -0.001 0.000 1.089 351 K HN 0.311 nan 8.250 nan 0.000 0.476 352 P HA -0.232 nan 4.420 nan 0.000 0.219 352 P C 0.240 177.451 177.300 -0.149 0.000 1.146 352 P CA 1.275 64.335 63.100 -0.067 0.000 0.808 352 P CB 0.143 31.804 31.700 -0.064 0.000 0.779 353 K N -2.259 118.056 120.400 -0.141 0.000 2.437 353 K HA 0.201 4.521 4.320 0.000 0.000 0.205 353 K C -0.199 176.291 176.600 -0.184 0.000 1.026 353 K CA -0.102 56.038 56.287 -0.245 0.000 1.153 353 K CB -0.198 32.282 32.500 -0.033 0.000 0.863 353 K HN -0.183 nan 8.250 nan 0.000 0.502 354 T N 1.959 116.438 114.554 -0.125 0.000 2.799 354 T HA 0.467 4.817 4.350 0.000 0.000 0.286 354 T C -0.514 174.123 174.700 -0.105 0.000 0.973 354 T CA -0.374 61.666 62.100 -0.099 0.000 1.035 354 T CB 0.868 69.707 68.868 -0.047 0.000 0.932 354 T HN 0.172 nan 8.240 nan 0.000 0.469 355 I N 3.226 123.734 120.570 -0.104 0.000 2.512 355 I HA 0.344 4.514 4.170 0.000 0.000 0.287 355 I C -0.513 175.558 176.117 -0.076 0.000 1.069 355 I CA -1.033 60.224 61.300 -0.071 0.000 1.056 355 I CB 2.061 40.056 38.000 -0.008 0.000 1.229 355 I HN 0.285 nan 8.210 nan 0.000 0.429 356 V N 6.121 125.864 119.914 -0.286 0.000 2.509 356 V HA 0.430 4.550 4.120 0.000 0.000 0.284 356 V C -0.415 175.274 176.094 -0.675 0.000 1.047 356 V CA -0.323 61.683 62.300 -0.491 0.000 0.952 356 V CB 1.133 32.361 31.823 -0.992 0.000 0.988 356 V HN 0.378 nan 8.190 nan 0.000 0.469 357 F N 2.029 121.543 119.950 -0.727 0.000 2.546 357 F HA 0.707 5.234 4.527 0.000 0.000 0.320 357 F C 0.148 175.319 175.800 -1.049 0.000 1.076 357 F CA -0.469 56.886 58.000 -1.075 0.000 0.928 357 F CB 1.976 39.749 39.000 -2.045 0.000 1.189 357 F HN 0.508 nan 8.300 nan 0.000 0.465 358 E N 1.120 120.955 120.200 -0.607 0.000 2.381 358 E HA 0.433 4.783 4.350 0.000 0.000 0.286 358 E C -1.830 174.686 176.600 -0.140 0.000 0.960 358 E CA -0.586 55.629 56.400 -0.307 0.000 0.793 358 E CB 1.901 31.514 29.700 -0.145 0.000 1.225 358 E HN 0.611 nan 8.360 nan 0.000 0.420 359 S N 2.242 117.983 115.700 0.068 0.000 2.513 359 S HA 0.545 5.015 4.470 0.000 0.000 0.299 359 S C -0.196 174.424 174.600 0.033 0.000 1.087 359 S CA -0.551 57.629 58.200 -0.033 0.000 1.012 359 S CB 0.431 63.662 63.200 0.051 0.000 1.044 359 S HN 0.583 nan 8.310 nan 0.000 0.485 360 F N 1.175 121.123 119.950 -0.003 0.000 2.970 360 F HA -0.108 4.419 4.527 0.000 0.000 0.251 360 F C 1.577 177.365 175.800 -0.019 0.000 0.993 360 F CA 1.166 59.131 58.000 -0.060 0.000 0.869 360 F CB -1.929 37.023 39.000 -0.079 0.000 0.762 360 F HN 1.472 nan 8.300 nan 0.000 0.817 361 G N -0.889 107.970 108.800 0.099 0.000 2.225 361 G HA2 0.160 4.120 3.960 0.000 0.000 0.267 361 G HA3 0.160 4.120 3.960 0.000 0.000 0.267 361 G C 1.320 176.263 174.900 0.072 0.000 1.024 361 G CA 1.017 46.156 45.100 0.066 0.000 0.784 361 G HN 2.326 nan 8.290 nan 0.000 0.507 362 G N -0.681 108.182 108.800 0.104 0.000 2.132 362 G HA2 -0.165 3.795 3.960 0.000 0.000 0.228 362 G HA3 -0.165 3.795 3.960 0.000 0.000 0.228 362 G C 1.009 176.053 174.900 0.241 0.000 1.000 362 G CA 1.442 46.623 45.100 0.135 0.000 0.693 362 G HN 1.750 nan 8.290 nan 0.000 0.515 363 K N -0.735 119.802 120.400 0.228 0.000 2.098 363 K HA 0.143 4.463 4.320 0.000 0.000 0.203 363 K C 0.866 177.611 176.600 0.242 0.000 1.051 363 K CA 1.024 57.416 56.287 0.176 0.000 0.957 363 K CB 0.076 32.624 32.500 0.079 0.000 0.738 363 K HN 0.306 nan 8.250 nan 0.000 0.447 364 N N -0.682 118.222 118.700 0.341 0.000 2.545 364 N HA 0.143 4.883 4.740 0.000 0.000 0.289 364 N C -1.871 173.953 175.510 0.523 0.000 1.279 364 N CA -0.669 52.576 53.050 0.326 0.000 0.824 364 N CB 1.008 39.656 38.487 0.268 0.000 1.395 364 N HN 0.151 nan 8.380 nan 0.000 0.526 365 Y N 1.055 121.455 120.300 0.166 0.000 2.491 365 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 365 Y C -0.411 175.467 175.900 -0.038 0.000 0.969 365 Y CA -0.301 57.754 58.100 -0.076 0.000 1.241 365 Y CB -0.116 38.129 38.460 -0.358 0.000 1.105 365 Y HN 0.603 nan 8.280 nan 0.000 0.503 366 S N 2.789 118.366 115.700 -0.204 0.000 2.683 366 S HA 0.567 5.037 4.470 0.000 0.000 0.269 366 S C -0.839 173.811 174.600 0.085 0.000 1.165 366 S CA -0.467 57.696 58.200 -0.060 0.000 0.840 366 S CB 1.478 64.765 63.200 0.145 0.000 1.169 366 S HN 0.794 nan 8.310 nan 0.000 0.490 367 D N -0.048 120.478 120.400 0.211 0.000 4.121 367 D HA -0.184 4.456 4.640 0.000 0.000 0.291 367 D C 1.150 177.627 176.300 0.295 0.000 2.247 367 D CA 1.424 55.572 54.000 0.247 0.000 1.125 367 D CB -1.047 39.825 40.800 0.121 0.000 1.032 367 D HN 0.625 nan 8.370 nan 0.000 1.224 368 S N -0.357 115.474 115.700 0.218 0.000 2.368 368 S HA -0.154 4.316 4.470 0.000 0.000 0.226 368 S C -1.231 173.561 174.600 0.320 0.000 1.044 368 S CA 2.101 60.464 58.200 0.271 0.000 1.062 368 S CB -0.863 62.465 63.200 0.213 0.000 0.931 368 S HN 0.458 nan 8.310 nan 0.000 0.440 369 P HA -0.146 nan 4.420 nan 0.000 0.217 369 P C 1.332 178.951 177.300 0.532 0.000 1.148 369 P CA 1.192 64.527 63.100 0.391 0.000 0.828 369 P CB -0.004 31.829 31.700 0.223 0.000 0.783 370 K N -0.761 119.869 120.400 0.384 0.000 2.002 370 K HA -0.176 4.144 4.320 0.000 0.000 0.209 370 K C 1.846 178.511 176.600 0.109 0.000 1.048 370 K CA 1.503 57.819 56.287 0.048 0.000 0.930 370 K CB -0.664 31.526 32.500 -0.517 0.000 0.714 370 K HN 0.055 nan 8.250 nan 0.000 0.438 371 Y N 0.889 121.289 120.300 0.167 0.000 2.497 371 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 371 Y C 1.880 177.912 175.900 0.221 0.000 1.137 371 Y CA 0.730 58.935 58.100 0.175 0.000 1.285 371 Y CB -0.005 38.544 38.460 0.149 0.000 0.991 371 Y HN 0.097 nan 8.280 nan 0.000 0.556 372 I N -1.839 118.973 120.570 0.403 0.000 2.339 372 I HA -0.276 3.894 4.170 0.000 0.000 0.245 372 I C 2.184 178.534 176.117 0.388 0.000 1.096 372 I CA 1.083 62.628 61.300 0.408 0.000 1.408 372 I CB -0.508 37.788 38.000 0.494 0.000 1.092 372 I HN 0.156 nan 8.210 nan 0.000 0.423 373 Y N 2.274 122.647 120.300 0.122 0.000 2.165 373 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 373 Y C 2.369 178.240 175.900 -0.049 0.000 1.155 373 Y CA 1.739 59.715 58.100 -0.206 0.000 1.164 373 Y CB -0.267 38.019 38.460 -0.289 0.000 0.978 373 Y HN 0.168 nan 8.280 nan 0.000 0.513 374 E N -1.330 118.840 120.200 -0.050 0.000 2.150 374 E HA -0.244 4.106 4.350 0.000 0.000 0.193 374 E C 1.845 178.399 176.600 -0.077 0.000 0.985 374 E CA 1.242 57.549 56.400 -0.155 0.000 0.814 374 E CB -0.430 29.254 29.700 -0.027 0.000 0.752 374 E HN 0.699 nan 8.360 nan 0.000 0.466 375 Y N 0.889 121.171 120.300 -0.030 0.000 2.220 375 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 375 Y C 2.080 177.987 175.900 0.013 0.000 1.129 375 Y CA 1.430 59.541 58.100 0.019 0.000 1.161 375 Y CB 0.043 38.530 38.460 0.045 0.000 0.997 375 Y HN -0.080 nan 8.280 nan 0.000 0.522 376 M N -0.144 119.564 119.600 0.179 0.000 2.394 376 M HA -0.185 4.295 4.480 0.000 0.000 0.264 376 M C 1.893 178.109 176.300 -0.141 0.000 1.073 376 M CA 1.006 56.412 55.300 0.177 0.000 1.111 376 M CB -0.208 32.695 32.600 0.505 0.000 1.401 376 M HN 0.283 nan 8.290 nan 0.000 0.448 377 Q N 0.600 120.140 119.800 -0.433 0.000 2.226 377 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 377 Q C 1.888 177.710 176.000 -0.297 0.000 0.975 377 Q CA 1.379 56.891 55.803 -0.486 0.000 0.866 377 Q CB -0.186 28.166 28.738 -0.643 0.000 0.915 377 Q HN 0.545 nan 8.270 nan 0.000 0.440 378 K N -0.680 119.560 120.400 -0.267 0.000 2.067 378 K HA -0.064 4.256 4.320 0.000 0.000 0.203 378 K C 1.253 177.568 176.600 -0.475 0.000 1.048 378 K CA 0.794 56.889 56.287 -0.320 0.000 0.954 378 K CB 0.162 32.512 32.500 -0.249 0.000 0.737 378 K HN 0.128 nan 8.250 nan 0.000 0.444 379 Y N -1.796 118.127 120.300 -0.628 0.000 2.458 379 Y HA 0.123 4.673 4.550 0.000 0.000 0.254 379 Y C -0.185 175.192 175.900 -0.871 0.000 1.120 379 Y CA -0.507 57.094 58.100 -0.830 0.000 1.282 379 Y CB 0.842 38.577 38.460 -1.208 0.000 1.109 379 Y HN -0.039 nan 8.280 nan 0.000 0.526 380 Y N -1.024 119.237 120.300 -0.064 0.000 2.512 380 Y HA 0.344 4.894 4.550 0.000 0.000 0.326 380 Y C -2.355 173.508 175.900 -0.061 0.000 1.008 380 Y CA -3.570 54.461 58.100 -0.116 0.000 1.139 380 Y CB 0.177 38.642 38.460 0.007 0.000 1.137 380 Y HN -0.032 nan 8.280 nan 0.000 0.630 381 P HA -0.084 nan 4.420 nan 0.000 0.226 381 P C 0.903 178.278 177.300 0.125 0.000 1.153 381 P CA 1.329 64.473 63.100 0.074 0.000 0.777 381 P CB 0.391 32.077 31.700 -0.024 0.000 0.794 382 N N -1.262 117.413 118.700 -0.041 0.000 2.381 382 N HA -0.133 4.607 4.740 0.000 0.000 0.182 382 N C 0.731 176.254 175.510 0.022 0.000 1.025 382 N CA 0.787 53.799 53.050 -0.064 0.000 0.888 382 N CB -0.518 37.870 38.487 -0.165 0.000 0.965 382 N HN 0.329 nan 8.380 nan 0.000 0.438 383 Y N 1.006 121.370 120.300 0.107 0.000 2.295 383 Y HA 0.216 4.766 4.550 0.000 0.000 0.331 383 Y C 1.115 176.853 175.900 -0.270 0.000 1.311 383 Y CA -1.222 56.795 58.100 -0.138 0.000 1.430 383 Y CB 0.728 39.004 38.460 -0.306 0.000 1.339 383 Y HN -0.225 nan 8.280 nan 0.000 0.552 384 R N 1.267 121.692 120.500 -0.125 0.000 2.207 384 R HA 0.271 4.611 4.340 0.000 0.000 0.334 384 R C -2.128 174.063 176.300 -0.181 0.000 1.013 384 R CA -0.316 55.742 56.100 -0.070 0.000 0.858 384 R CB 0.088 30.387 30.300 -0.000 0.000 1.094 384 R HN 0.546 nan 8.270 nan 0.000 0.457 385 Y N 5.180 125.646 120.300 0.276 0.000 2.331 385 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 385 Y C 0.129 176.185 175.900 0.260 0.000 0.992 385 Y CA -0.692 57.620 58.100 0.354 0.000 1.121 385 Y CB 1.348 40.137 38.460 0.548 0.000 1.184 385 Y HN 0.372 nan 8.280 nan 0.000 0.469 386 I N 2.674 123.424 120.570 0.299 0.000 2.433 386 I HA 0.315 4.485 4.170 0.000 0.000 0.292 386 I C -1.087 175.094 176.117 0.107 0.000 1.001 386 I CA -0.704 60.692 61.300 0.160 0.000 1.119 386 I CB 1.523 39.512 38.000 -0.018 0.000 1.289 386 I HN 0.536 nan 8.210 nan 0.000 0.438 387 W N 4.058 125.357 121.300 -0.000 0.000 2.666 387 W HA 0.539 5.199 4.660 0.000 0.000 0.334 387 W C 0.180 176.527 176.519 -0.287 0.000 1.051 387 W CA -0.421 56.837 57.345 -0.146 0.000 1.224 387 W CB 2.046 31.436 29.460 -0.117 0.000 1.405 387 W HN 0.307 nan 8.180 nan 0.000 0.513 388 S N 3.062 118.581 115.700 -0.302 0.000 2.472 388 S HA 0.828 5.298 4.470 0.000 0.000 0.303 388 S C -1.241 173.040 174.600 -0.532 0.000 1.099 388 S CA -0.325 57.753 58.200 -0.203 0.000 1.077 388 S CB 0.272 63.505 63.200 0.054 0.000 1.031 388 S HN 0.253 nan 8.310 nan 0.000 0.487 389 F N 1.939 121.990 119.950 0.168 0.000 2.643 389 F HA 0.520 5.047 4.527 0.000 0.000 0.314 389 F C 1.070 176.880 175.800 0.016 0.000 1.096 389 F CA -0.990 57.074 58.000 0.107 0.000 0.953 389 F CB 1.671 40.726 39.000 0.090 0.000 1.345 389 F HN 0.511 nan 8.300 nan 0.000 0.468 390 K N 0.103 120.623 120.400 0.200 0.000 2.062 390 K HA 0.076 4.396 4.320 0.000 0.000 0.205 390 K C -0.288 176.348 176.600 0.061 0.000 1.051 390 K CA 1.071 57.396 56.287 0.064 0.000 0.941 390 K CB 0.018 32.534 32.500 0.028 0.000 0.719 390 K HN 0.390 nan 8.250 nan 0.000 0.440 391 N N 0.902 119.651 118.700 0.082 0.000 2.716 391 N HA 0.149 4.889 4.740 0.000 0.000 0.253 391 N C -2.569 172.924 175.510 -0.029 0.000 1.170 391 N CA -1.110 51.951 53.050 0.018 0.000 0.807 391 N CB 1.738 40.212 38.487 -0.022 0.000 1.183 391 N HN -0.131 nan 8.380 nan 0.000 0.524 392 P HA -0.036 nan 4.420 nan 0.000 0.223 392 P C 0.593 177.781 177.300 -0.187 0.000 1.151 392 P CA 0.963 64.003 63.100 -0.100 0.000 0.787 392 P CB 0.477 32.238 31.700 0.102 0.000 0.788 393 D N -0.718 119.617 120.400 -0.109 0.000 2.348 393 D HA -0.049 4.591 4.640 0.000 0.000 0.216 393 D C 1.229 177.446 176.300 -0.139 0.000 0.970 393 D CA 0.853 54.788 54.000 -0.108 0.000 0.889 393 D CB -0.139 40.623 40.800 -0.063 0.000 0.912 393 D HN 0.271 nan 8.370 nan 0.000 0.524 394 K N 0.085 120.385 120.400 -0.166 0.000 2.372 394 K HA 0.140 4.460 4.320 0.000 0.000 0.200 394 K C 0.072 176.532 176.600 -0.234 0.000 1.022 394 K CA -0.157 56.033 56.287 -0.161 0.000 1.125 394 K CB 0.756 33.188 32.500 -0.113 0.000 0.855 394 K HN 0.002 nan 8.250 nan 0.000 0.524 395 N N 0.765 119.240 118.700 -0.376 0.000 2.240 395 N HA 0.274 5.014 4.740 0.000 0.000 0.302 395 N C -1.242 173.968 175.510 -0.501 0.000 1.106 395 N CA -0.475 52.267 53.050 -0.514 0.000 0.778 395 N CB 2.827 40.715 38.487 -0.998 0.000 1.431 395 N HN -0.273 nan 8.380 nan 0.000 0.479 396 V N 1.752 121.403 119.914 -0.439 0.000 2.409 396 V HA 0.400 4.520 4.120 0.000 0.000 0.291 396 V C -0.339 175.381 176.094 -0.623 0.000 1.020 396 V CA -0.698 61.353 62.300 -0.416 0.000 0.848 396 V CB 1.816 33.471 31.823 -0.280 0.000 0.990 396 V HN 0.349 nan 8.190 nan 0.000 0.430 397 V N 6.913 126.446 119.914 -0.634 0.000 2.378 397 V HA 0.436 4.556 4.120 0.000 0.000 0.288 397 V C -2.146 173.662 176.094 -0.478 0.000 1.016 397 V CA -1.707 60.057 62.300 -0.894 0.000 0.840 397 V CB 1.489 32.815 31.823 -0.828 0.000 0.994 397 V HN 0.768 nan 8.190 nan 0.000 0.431 398 P HA 0.540 nan 4.420 nan 0.000 0.272 398 P C 0.524 177.811 177.300 -0.022 0.000 1.223 398 P CA 0.953 63.959 63.100 -0.157 0.000 0.784 398 P CB 0.715 32.352 31.700 -0.105 0.000 0.923 399 G N 1.061 109.851 108.800 -0.016 0.000 2.587 399 G HA2 -0.160 3.800 3.960 0.000 0.000 0.212 399 G HA3 -0.160 3.800 3.960 0.000 0.000 0.212 399 G C 0.620 175.574 174.900 0.090 0.000 1.327 399 G CA 0.032 45.146 45.100 0.024 0.000 0.898 399 G HN 0.740 nan 8.290 nan 0.000 0.551 400 S N -0.154 115.631 115.700 0.142 0.000 2.605 400 S HA 0.612 5.082 4.470 0.000 0.000 0.217 400 S C 1.125 175.888 174.600 0.271 0.000 0.958 400 S CA 1.317 59.624 58.200 0.179 0.000 0.919 400 S CB 0.225 63.541 63.200 0.192 0.000 0.780 400 S HN 2.197 nan 8.310 nan 0.000 0.507 401 A N 2.171 125.192 122.820 0.336 0.000 2.388 401 A HA 0.460 4.780 4.320 0.000 0.000 0.257 401 A C 0.319 178.038 177.584 0.224 0.000 1.095 401 A CA -0.712 51.545 52.037 0.367 0.000 0.791 401 A CB 0.198 19.406 19.000 0.346 0.000 1.029 401 A HN 0.644 nan 8.150 nan 0.000 0.489 402 E N 1.784 122.119 120.200 0.225 0.000 2.283 402 E HA 0.451 4.801 4.350 0.000 0.000 0.271 402 E C -0.992 175.733 176.600 0.208 0.000 1.031 402 E CA -0.753 55.747 56.400 0.168 0.000 0.868 402 E CB 1.102 30.882 29.700 0.133 0.000 1.094 402 E HN 0.509 nan 8.360 nan 0.000 0.401 403 K N 1.382 121.900 120.400 0.198 0.000 2.235 403 K HA 0.357 4.677 4.320 0.000 0.000 0.266 403 K C -0.559 176.176 176.600 0.225 0.000 0.980 403 K CA -0.793 55.673 56.287 0.298 0.000 0.849 403 K CB 1.837 34.512 32.500 0.291 0.000 1.098 403 K HN 0.457 nan 8.250 nan 0.000 0.445 404 V N -0.359 119.691 119.914 0.227 0.000 2.581 404 V HA 0.479 4.599 4.120 0.000 0.000 0.303 404 V C -0.246 175.970 176.094 0.203 0.000 1.041 404 V CA -1.089 61.318 62.300 0.179 0.000 0.907 404 V CB 1.552 33.465 31.823 0.150 0.000 0.994 404 V HN 0.733 nan 8.190 nan 0.000 0.442 405 K N 3.169 123.648 120.400 0.132 0.000 2.144 405 K HA 0.442 4.762 4.320 0.000 0.000 0.270 405 K C 0.127 176.672 176.600 -0.092 0.000 1.005 405 K CA -0.699 55.626 56.287 0.064 0.000 0.932 405 K CB 0.982 33.500 32.500 0.030 0.000 1.021 405 K HN 0.830 nan 8.250 nan 0.000 0.462 406 R N 2.566 122.909 120.500 -0.262 0.000 2.590 406 R HA -0.053 4.288 4.340 0.000 0.000 0.274 406 R C 0.125 175.986 176.300 -0.733 0.000 1.061 406 R CA 0.470 56.073 56.100 -0.827 0.000 1.081 406 R CB 0.148 30.113 30.300 -0.558 0.000 0.984 406 R HN 0.883 nan 8.270 nan 0.000 0.448 407 N N 0.269 118.283 118.700 -1.144 0.000 2.850 407 N HA -0.173 4.567 4.740 0.000 0.000 0.249 407 N C -1.066 174.412 175.510 -0.054 0.000 1.060 407 N CA 1.416 54.205 53.050 -0.435 0.000 0.825 407 N CB -0.627 37.735 38.487 -0.208 0.000 1.132 407 N HN 0.695 nan 8.380 nan 0.000 0.564 408 S N -1.846 113.814 115.700 -0.067 0.000 2.607 408 S HA 0.804 5.274 4.470 0.000 0.000 0.303 408 S C 1.432 176.171 174.600 0.232 0.000 1.086 408 S CA -0.023 58.237 58.200 0.101 0.000 0.995 408 S CB 2.227 65.457 63.200 0.049 0.000 1.084 408 S HN 0.236 nan 8.310 nan 0.000 0.507 409 A N 1.283 124.237 122.820 0.223 0.000 1.927 409 A HA -0.154 4.166 4.320 0.000 0.000 0.220 409 A C 1.791 179.501 177.584 0.209 0.000 1.185 409 A CA 2.185 54.367 52.037 0.241 0.000 0.639 409 A CB -1.224 17.870 19.000 0.156 0.000 0.820 409 A HN 0.924 nan 8.150 nan 0.000 0.451 410 E N -1.857 118.434 120.200 0.151 0.000 2.274 410 E HA -0.103 4.247 4.350 0.000 0.000 0.194 410 E C 1.637 178.302 176.600 0.107 0.000 0.996 410 E CA 1.126 57.596 56.400 0.116 0.000 0.840 410 E CB -0.401 29.355 29.700 0.095 0.000 0.772 410 E HN 0.850 nan 8.360 nan 0.000 0.491 411 Y N -0.250 120.022 120.300 -0.047 0.000 2.153 411 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 411 Y C 1.517 177.314 175.900 -0.171 0.000 1.127 411 Y CA 1.499 59.508 58.100 -0.151 0.000 1.131 411 Y CB -0.301 37.984 38.460 -0.291 0.000 0.995 411 Y HN -0.012 nan 8.280 nan 0.000 0.505 412 Y N 0.946 121.252 120.300 0.009 0.000 2.145 412 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 412 Y C 2.696 178.553 175.900 -0.072 0.000 1.145 412 Y CA 1.973 59.922 58.100 -0.251 0.000 1.148 412 Y CB -1.060 37.255 38.460 -0.242 0.000 0.981 412 Y HN 0.200 nan 8.280 nan 0.000 0.507 413 Q N -0.250 119.654 119.800 0.174 0.000 2.096 413 Q HA -0.290 4.050 4.340 0.000 0.000 0.208 413 Q C 2.551 178.580 176.000 0.050 0.000 0.993 413 Q CA 1.944 57.826 55.803 0.131 0.000 0.862 413 Q CB -0.467 28.332 28.738 0.101 0.000 0.915 413 Q HN 0.560 nan 8.270 nan 0.000 0.416 414 A N -0.378 122.410 122.820 -0.054 0.000 1.902 414 A HA -0.188 4.132 4.320 0.000 0.000 0.217 414 A C 1.659 179.078 177.584 -0.275 0.000 1.181 414 A CA 1.358 53.285 52.037 -0.182 0.000 0.623 414 A CB -0.760 18.068 19.000 -0.286 0.000 0.818 414 A HN 0.442 nan 8.150 nan 0.000 0.443 415 Y N -0.463 119.625 120.300 -0.354 0.000 2.457 415 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 415 Y C 3.021 178.966 175.900 0.074 0.000 1.125 415 Y CA 1.111 58.983 58.100 -0.380 0.000 1.254 415 Y CB -0.049 37.912 38.460 -0.832 0.000 1.012 415 Y HN 0.381 nan 8.280 nan 0.000 0.555 416 S N -0.128 115.742 115.700 0.284 0.000 2.387 416 S HA -0.154 4.316 4.470 0.000 0.000 0.226 416 S C 1.770 176.495 174.600 0.208 0.000 1.026 416 S CA 1.465 59.881 58.200 0.360 0.000 0.972 416 S CB -0.062 63.373 63.200 0.392 0.000 0.814 416 S HN 0.543 nan 8.310 nan 0.000 0.477 417 E N 0.897 121.174 120.200 0.128 0.000 2.170 417 E HA 0.251 4.601 4.350 0.000 0.000 0.191 417 E C 0.884 177.524 176.600 0.066 0.000 0.981 417 E CA 0.355 56.799 56.400 0.074 0.000 0.830 417 E CB -0.085 29.638 29.700 0.037 0.000 0.775 417 E HN 0.572 nan 8.360 nan 0.000 0.470 418 A N 1.320 124.186 122.820 0.078 0.000 2.520 418 A HA 0.020 4.340 4.320 0.000 0.000 0.235 418 A C 1.301 178.942 177.584 0.096 0.000 1.065 418 A CA 0.520 52.603 52.037 0.076 0.000 0.764 418 A CB 0.285 19.330 19.000 0.074 0.000 1.002 418 A HN 0.249 nan 8.150 nan 0.000 0.502 419 S N 0.843 116.581 115.700 0.064 0.000 2.486 419 S HA 0.141 4.611 4.470 0.000 0.000 0.220 419 S C 0.309 174.890 174.600 -0.031 0.000 1.011 419 S CA 0.663 58.888 58.200 0.042 0.000 0.921 419 S CB -0.177 63.096 63.200 0.121 0.000 0.785 419 S HN 0.789 nan 8.310 nan 0.000 0.517 420 H N -0.436 118.592 119.070 -0.069 0.000 2.877 420 H HA 0.508 5.064 4.556 0.000 0.000 0.347 420 H C -1.507 173.869 175.328 0.080 0.000 1.042 420 H CA -0.896 55.115 56.048 -0.061 0.000 1.276 420 H CB 0.533 30.241 29.762 -0.090 0.000 1.681 420 H HN 0.221 nan 8.280 nan 0.000 0.521 421 W N 2.941 124.181 121.300 -0.098 0.000 2.417 421 W HA 0.561 5.221 4.660 0.000 0.000 0.317 421 W C -0.546 175.883 176.519 -0.151 0.000 1.121 421 W CA -0.755 56.466 57.345 -0.206 0.000 1.208 421 W CB 0.822 30.118 29.460 -0.274 0.000 1.253 421 W HN 0.210 nan 8.180 nan 0.000 0.533 422 V N 3.009 122.818 119.914 -0.175 0.000 2.487 422 V HA 0.664 4.784 4.120 0.000 0.000 0.298 422 V C -0.178 175.837 176.094 -0.131 0.000 1.028 422 V CA -0.670 61.507 62.300 -0.205 0.000 0.860 422 V CB 1.439 32.903 31.823 -0.600 0.000 0.991 422 V HN 0.546 nan 8.190 nan 0.000 0.427 423 S N 3.140 118.858 115.700 0.030 0.000 2.588 423 S HA 0.443 4.913 4.470 0.000 0.000 0.269 423 S C -0.148 174.440 174.600 -0.021 0.000 1.157 423 S CA -0.286 57.914 58.200 0.000 0.000 0.824 423 S CB 1.889 65.137 63.200 0.079 0.000 1.126 423 S HN 0.844 nan 8.310 nan 0.000 0.464 424 N N 1.379 120.015 118.700 -0.106 0.000 2.184 424 N HA 0.430 5.170 4.740 0.000 0.000 0.206 424 N C 0.046 175.510 175.510 -0.075 0.000 1.151 424 N CA 0.341 53.311 53.050 -0.133 0.000 0.878 424 N CB 0.613 38.904 38.487 -0.327 0.000 1.014 424 N HN 0.686 nan 8.380 nan 0.000 0.512 425 A N 0.355 123.164 122.820 -0.019 0.000 2.486 425 A HA 0.698 5.018 4.320 0.000 0.000 0.277 425 A C -0.677 177.086 177.584 0.299 0.000 1.282 425 A CA -0.876 51.244 52.037 0.138 0.000 0.784 425 A CB 1.015 20.024 19.000 0.015 0.000 1.350 425 A HN 0.093 nan 8.150 nan 0.000 0.454 426 R N 0.767 121.479 120.500 0.353 0.000 2.442 426 R HA 0.401 4.742 4.340 0.000 0.000 0.291 426 R C -0.273 176.124 176.300 0.162 0.000 1.069 426 R CA 0.422 56.704 56.100 0.304 0.000 1.022 426 R CB 0.346 30.725 30.300 0.132 0.000 0.976 426 R HN 0.775 nan 8.270 nan 0.000 0.443 427 T N 1.191 115.855 114.554 0.184 0.000 2.907 427 T HA 0.381 4.731 4.350 0.000 0.000 0.284 427 T C -2.287 172.313 174.700 -0.167 0.000 1.004 427 T CA -2.373 59.690 62.100 -0.061 0.000 1.063 427 T CB 1.488 70.231 68.868 -0.209 0.000 0.992 427 T HN 0.249 nan 8.240 nan 0.000 0.483 428 P HA 0.166 nan 4.420 nan 0.000 0.268 428 P C 0.637 177.639 177.300 -0.496 0.000 1.208 428 P CA -0.352 62.387 63.100 -0.601 0.000 0.777 428 P CB 0.443 31.353 31.700 -1.317 0.000 0.875 429 L N 1.278 122.280 121.223 -0.369 0.000 2.395 429 L HA -0.099 4.241 4.340 0.000 0.000 0.218 429 L C 1.710 178.552 176.870 -0.047 0.000 1.130 429 L CA 0.867 55.623 54.840 -0.141 0.000 0.826 429 L CB -0.704 41.316 42.059 -0.065 0.000 0.941 429 L HN 0.509 nan 8.230 nan 0.000 0.451 430 Y N -1.377 118.964 120.300 0.068 0.000 2.583 430 Y HA 0.209 4.759 4.550 0.000 0.000 0.293 430 Y C 0.761 176.781 175.900 0.200 0.000 1.157 430 Y CA -0.631 57.541 58.100 0.120 0.000 1.315 430 Y CB -1.018 37.515 38.460 0.122 0.000 1.021 430 Y HN -0.051 nan 8.280 nan 0.000 0.536 431 L N 2.670 123.964 121.223 0.119 0.000 2.290 431 L HA 0.227 4.567 4.340 0.000 0.000 0.284 431 L C -0.379 176.696 176.870 0.342 0.000 1.078 431 L CA -0.368 54.584 54.840 0.187 0.000 0.815 431 L CB 0.497 42.344 42.059 -0.354 0.000 1.162 431 L HN 0.175 nan 8.230 nan 0.000 0.435 432 N N 3.859 122.854 118.700 0.492 0.000 2.411 432 N HA 0.070 4.810 4.740 0.000 0.000 0.259 432 N C -0.274 175.456 175.510 0.366 0.000 1.103 432 N CA -0.051 53.191 53.050 0.320 0.000 0.954 432 N CB 1.339 39.924 38.487 0.162 0.000 1.085 432 N HN 0.409 nan 8.380 nan 0.000 0.485 433 K N 3.357 123.855 120.400 0.164 0.000 2.231 433 K HA 0.112 4.432 4.320 0.000 0.000 0.275 433 K C -0.197 176.301 176.600 -0.170 0.000 1.105 433 K CA -0.337 55.816 56.287 -0.223 0.000 0.931 433 K CB 0.321 32.548 32.500 -0.456 0.000 1.296 433 K HN 0.356 nan 8.250 nan 0.000 0.446 434 K N 1.925 122.249 120.400 -0.125 0.000 2.276 434 K HA -0.025 4.295 4.320 0.000 0.000 0.259 434 K C 0.924 177.438 176.600 -0.143 0.000 1.001 434 K CA -0.024 56.205 56.287 -0.097 0.000 0.927 434 K CB 0.626 33.093 32.500 -0.055 0.000 0.969 434 K HN 0.479 nan 8.250 nan 0.000 0.490 435 E N 0.899 121.032 120.200 -0.111 0.000 2.267 435 E HA -0.225 4.125 4.350 0.000 0.000 0.197 435 E C 1.365 177.887 176.600 -0.130 0.000 0.998 435 E CA 0.688 57.018 56.400 -0.117 0.000 0.830 435 E CB -0.019 29.628 29.700 -0.088 0.000 0.751 435 E HN 0.394 nan 8.360 nan 0.000 0.491 436 N N 0.599 119.227 118.700 -0.119 0.000 2.348 436 N HA -0.104 4.636 4.740 0.000 0.000 0.185 436 N C -0.149 175.263 175.510 -0.163 0.000 1.019 436 N CA 0.910 53.892 53.050 -0.114 0.000 0.880 436 N CB 0.250 38.688 38.487 -0.081 0.000 0.965 436 N HN 0.195 nan 8.380 nan 0.000 0.437 437 Q N -1.146 118.511 119.800 -0.237 0.000 2.342 437 Q HA 0.384 4.724 4.340 0.000 0.000 0.267 437 Q C -1.099 174.642 176.000 -0.432 0.000 1.038 437 Q CA -0.491 55.095 55.803 -0.360 0.000 0.832 437 Q CB 2.130 30.582 28.738 -0.475 0.000 1.323 437 Q HN -0.091 nan 8.270 nan 0.000 0.448 438 T N 2.384 116.632 114.554 -0.509 0.000 2.756 438 T HA 0.228 4.578 4.350 0.000 0.000 0.290 438 T C -1.556 172.976 174.700 -0.280 0.000 0.985 438 T CA -0.292 61.559 62.100 -0.416 0.000 0.955 438 T CB 0.129 68.650 68.868 -0.577 0.000 0.930 438 T HN 0.292 nan 8.240 nan 0.000 0.451 439 Y N 5.533 125.646 120.300 -0.312 0.000 2.369 439 Y HA 0.547 5.097 4.550 0.000 0.000 0.337 439 Y C -0.843 175.052 175.900 -0.009 0.000 0.961 439 Y CA -2.240 55.755 58.100 -0.175 0.000 1.186 439 Y CB 0.061 38.402 38.460 -0.198 0.000 1.139 439 Y HN 0.533 nan 8.280 nan 0.000 0.494 440 I N 6.333 127.084 120.570 0.300 0.000 2.315 440 I HA 0.196 4.366 4.170 0.000 0.000 0.291 440 I C -0.533 175.530 176.117 -0.089 0.000 1.006 440 I CA -0.706 60.648 61.300 0.090 0.000 1.265 440 I CB 1.389 39.472 38.000 0.139 0.000 1.387 440 I HN 0.482 nan 8.210 nan 0.000 0.475 441 Q N 4.486 124.043 119.800 -0.404 0.000 2.348 441 Q HA 0.239 4.580 4.340 0.000 0.000 0.265 441 Q C 0.589 176.380 176.000 -0.349 0.000 0.998 441 Q CA -0.515 54.904 55.803 -0.641 0.000 0.831 441 Q CB 1.502 29.212 28.738 -1.714 0.000 1.251 441 Q HN 0.760 nan 8.270 nan 0.000 0.456 442 T N 1.354 115.839 114.554 -0.115 0.000 3.067 442 T HA 0.042 4.392 4.350 0.000 0.000 0.257 442 T C 0.630 175.478 174.700 0.247 0.000 1.105 442 T CA -0.004 62.142 62.100 0.076 0.000 1.104 442 T CB -0.395 68.567 68.868 0.157 0.000 0.925 442 T HN 0.688 nan 8.240 nan 0.000 0.498 443 W N 2.502 123.699 121.300 -0.171 0.000 2.821 443 W HA -0.299 4.361 4.660 0.000 0.000 0.186 443 W C -0.126 176.479 176.519 0.143 0.000 0.640 443 W CA 1.214 58.520 57.345 -0.065 0.000 0.530 443 W CB -0.758 28.600 29.460 -0.170 0.000 2.132 443 W HN 0.643 nan 8.180 nan 0.000 0.382 444 H N 0.817 119.626 119.070 -0.434 0.000 2.907 444 H HA 0.513 5.069 4.556 0.000 0.000 0.233 444 H C 0.141 175.305 175.328 -0.273 0.000 1.285 444 H CA 0.279 56.078 56.048 -0.415 0.000 0.981 444 H CB -0.023 29.527 29.762 -0.353 0.000 2.255 444 H HN 1.047 nan 8.280 nan 0.000 0.601 445 G N 0.494 109.243 108.800 -0.086 0.000 2.307 445 G HA2 -0.029 3.931 3.960 0.000 0.000 0.348 445 G HA3 -0.029 3.931 3.960 0.000 0.000 0.348 445 G C -0.923 174.304 174.900 0.544 0.000 1.603 445 G CA -0.814 44.402 45.100 0.193 0.000 0.961 445 G HN 0.145 nan 8.290 nan 0.000 0.686 446 T N 3.662 118.503 114.554 0.478 0.000 2.831 446 T HA 0.366 4.716 4.350 0.000 0.000 0.291 446 T C -2.008 172.809 174.700 0.194 0.000 0.981 446 T CA 0.360 62.551 62.100 0.151 0.000 1.174 446 T CB 0.678 69.314 68.868 -0.387 0.000 0.929 446 T HN 0.354 nan 8.240 nan 0.000 0.532 447 P HA 0.175 nan 4.420 nan 0.000 0.271 447 P C 0.271 177.856 177.300 0.475 0.000 1.216 447 P CA -0.393 62.931 63.100 0.373 0.000 0.771 447 P CB 0.794 32.665 31.700 0.284 0.000 0.864 448 L N 3.893 125.397 121.223 0.469 0.000 2.453 448 L HA 0.321 4.661 4.340 0.000 0.000 0.190 448 L C 0.309 177.283 176.870 0.173 0.000 1.093 448 L CA 1.294 56.331 54.840 0.330 0.000 0.834 448 L CB -0.452 41.656 42.059 0.082 0.000 1.090 448 L HN 0.072 nan 8.230 nan 0.000 0.489 449 K N 1.213 121.699 120.400 0.143 0.000 2.219 449 K HA 0.255 4.575 4.320 0.000 0.000 0.258 449 K C -0.511 176.205 176.600 0.194 0.000 1.008 449 K CA -0.297 56.129 56.287 0.230 0.000 0.928 449 K CB 0.333 32.995 32.500 0.269 0.000 0.983 449 K HN 0.214 nan 8.250 nan 0.000 0.484 450 R N 1.586 122.089 120.500 0.006 0.000 2.357 450 R HA 0.375 4.716 4.340 0.000 0.000 0.296 450 R C -0.603 175.737 176.300 0.067 0.000 1.052 450 R CA -0.866 55.146 56.100 -0.146 0.000 0.988 450 R CB -0.038 29.983 30.300 -0.465 0.000 1.025 450 R HN 0.252 nan 8.270 nan 0.000 0.469 451 L N 0.215 121.507 121.223 0.115 0.000 2.283 451 L HA 0.885 5.225 4.340 0.000 0.000 0.259 451 L C 0.812 177.581 176.870 -0.168 0.000 1.027 451 L CA -1.159 53.723 54.840 0.072 0.000 0.828 451 L CB 0.287 42.473 42.059 0.212 0.000 1.380 451 L HN 0.925 nan 8.230 nan 0.000 0.425 452 A N 0.950 123.673 122.820 -0.163 0.000 5.318 452 A HA -0.416 3.904 4.320 0.000 0.000 0.329 452 A C 1.642 179.051 177.584 -0.292 0.000 1.789 452 A CA 1.913 53.672 52.037 -0.464 0.000 0.711 452 A CB -2.148 16.125 19.000 -1.212 0.000 1.398 452 A HN 1.151 nan 8.150 nan 0.000 0.392 453 N N 0.269 118.589 118.700 -0.634 0.000 2.272 453 N HA -0.094 4.646 4.740 0.000 0.000 0.185 453 N C 0.861 176.203 175.510 -0.280 0.000 1.014 453 N CA 1.975 54.704 53.050 -0.535 0.000 0.870 453 N CB -0.448 37.294 38.487 -1.241 0.000 0.975 453 N HN 0.533 nan 8.380 nan 0.000 0.433 454 D N -0.448 119.792 120.400 -0.266 0.000 2.349 454 D HA 0.031 4.671 4.640 0.000 0.000 0.224 454 D C 0.387 176.629 176.300 -0.096 0.000 1.029 454 D CA 0.139 54.054 54.000 -0.141 0.000 0.879 454 D CB 0.013 40.786 40.800 -0.045 0.000 0.906 454 D HN 0.379 nan 8.370 nan 0.000 0.528 455 M N -0.067 119.493 119.600 -0.067 0.000 2.228 455 M HA 0.077 4.557 4.480 0.000 0.000 0.326 455 M C 1.387 177.668 176.300 -0.032 0.000 1.122 455 M CA 0.098 55.374 55.300 -0.039 0.000 1.161 455 M CB 1.347 33.949 32.600 0.004 0.000 1.437 455 M HN -0.345 nan 8.290 nan 0.000 0.465 456 K N 0.976 121.350 120.400 -0.043 0.000 2.216 456 K HA 0.251 4.571 4.320 0.000 0.000 0.207 456 K C -0.445 176.140 176.600 -0.025 0.000 1.041 456 K CA 0.504 56.769 56.287 -0.037 0.000 0.966 456 K CB 0.594 33.062 32.500 -0.055 0.000 0.955 456 K HN 0.462 nan 8.250 nan 0.000 0.468 457 V N 0.788 120.678 119.914 -0.041 0.000 2.709 457 V HA 0.509 4.629 4.120 0.000 0.000 0.308 457 V C -1.689 174.367 176.094 -0.063 0.000 1.062 457 V CA -0.803 61.474 62.300 -0.039 0.000 0.901 457 V CB 2.153 33.952 31.823 -0.039 0.000 1.003 457 V HN -0.142 nan 8.190 nan 0.000 0.425 458 V N 7.731 127.601 119.914 -0.073 0.000 2.380 458 V HA 0.356 4.476 4.120 0.000 0.000 0.268 458 V C 0.721 176.762 176.094 -0.089 0.000 1.008 458 V CA -0.507 61.713 62.300 -0.134 0.000 0.823 458 V CB 1.135 32.775 31.823 -0.305 0.000 1.053 458 V HN 0.933 nan 8.190 nan 0.000 0.446 459 R N 2.886 123.351 120.500 -0.057 0.000 2.823 459 R HA 0.254 4.594 4.340 0.000 0.000 0.250 459 R C 0.037 176.327 176.300 -0.017 0.000 1.332 459 R CA -0.333 55.751 56.100 -0.028 0.000 1.259 459 R CB -0.026 30.261 30.300 -0.021 0.000 1.225 459 R HN 0.391 nan 8.270 nan 0.000 0.545 460 M N 2.795 122.377 119.600 -0.029 0.000 2.217 460 M HA 0.215 4.695 4.480 0.000 0.000 0.352 460 M C -1.975 174.342 176.300 0.028 0.000 1.376 460 M CA -3.134 52.167 55.300 0.001 0.000 1.107 460 M CB -0.027 32.569 32.600 -0.006 0.000 1.723 460 M HN 0.012 nan 8.290 nan 0.000 0.461 461 P HA -0.039 nan 4.420 nan 0.000 0.266 461 P C 1.007 178.339 177.300 0.054 0.000 1.180 461 P CA 1.125 64.250 63.100 0.041 0.000 0.765 461 P CB 0.248 31.972 31.700 0.040 0.000 0.806 462 G N 1.036 109.866 108.800 0.050 0.000 2.322 462 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 462 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 462 G C 0.386 175.327 174.900 0.069 0.000 0.992 462 G CA 0.892 46.026 45.100 0.056 0.000 0.624 462 G HN 0.903 nan 8.290 nan 0.000 0.543 463 T N 0.770 115.372 114.554 0.080 0.000 2.840 463 T HA 0.592 4.942 4.350 0.000 0.000 0.287 463 T C 0.487 175.245 174.700 0.096 0.000 0.991 463 T CA 0.806 62.971 62.100 0.108 0.000 0.964 463 T CB 1.086 70.052 68.868 0.164 0.000 0.954 463 T HN 0.977 nan 8.240 nan 0.000 0.438 464 T N 2.485 117.097 114.554 0.096 0.000 2.828 464 T HA 0.231 4.582 4.350 0.000 0.000 0.290 464 T C 1.646 176.416 174.700 0.117 0.000 1.019 464 T CA 0.043 62.192 62.100 0.082 0.000 1.031 464 T CB 0.690 69.600 68.868 0.070 0.000 1.001 464 T HN 0.496 nan 8.240 nan 0.000 0.531 465 T N 2.757 117.366 114.554 0.091 0.000 2.652 465 T HA 0.001 4.351 4.350 0.000 0.000 0.267 465 T C -0.851 173.964 174.700 0.192 0.000 1.039 465 T CA 1.773 63.949 62.100 0.126 0.000 1.153 465 T CB -1.314 67.599 68.868 0.075 0.000 0.863 465 T HN 0.611 nan 8.240 nan 0.000 0.428 466 P HA -0.108 nan 4.420 nan 0.000 0.216 466 P C 1.384 178.768 177.300 0.140 0.000 1.157 466 P CA 1.387 64.564 63.100 0.128 0.000 0.880 466 P CB -0.001 31.749 31.700 0.083 0.000 0.791 467 K N -1.851 118.631 120.400 0.136 0.000 2.211 467 K HA -0.187 4.133 4.320 0.000 0.000 0.203 467 K C 2.224 178.929 176.600 0.174 0.000 1.050 467 K CA 1.011 57.373 56.287 0.124 0.000 0.945 467 K CB -0.575 31.989 32.500 0.106 0.000 0.732 467 K HN 0.084 nan 8.250 nan 0.000 0.451 468 Y N 0.966 121.335 120.300 0.116 0.000 2.184 468 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 468 Y C 1.632 177.676 175.900 0.239 0.000 1.129 468 Y CA 1.505 59.707 58.100 0.170 0.000 1.144 468 Y CB 0.125 38.693 38.460 0.180 0.000 0.995 468 Y HN -0.109 nan 8.280 nan 0.000 0.513 469 K N 0.287 120.904 120.400 0.362 0.000 2.063 469 K HA -0.261 4.059 4.320 0.000 0.000 0.208 469 K C 2.305 178.966 176.600 0.101 0.000 1.048 469 K CA 1.819 58.295 56.287 0.316 0.000 0.928 469 K CB -0.295 32.429 32.500 0.373 0.000 0.713 469 K HN 0.347 nan 8.250 nan 0.000 0.442 470 R N 1.228 121.749 120.500 0.035 0.000 2.081 470 R HA -0.127 4.213 4.340 0.000 0.000 0.235 470 R C 1.772 177.995 176.300 -0.128 0.000 1.131 470 R CA 1.729 57.777 56.100 -0.087 0.000 0.960 470 R CB -0.113 30.163 30.300 -0.040 0.000 0.856 470 R HN 0.144 nan 8.270 nan 0.000 0.436 471 N N -0.184 118.475 118.700 -0.069 0.000 2.244 471 N HA -0.144 4.596 4.740 0.000 0.000 0.183 471 N C 1.455 176.890 175.510 -0.125 0.000 1.016 471 N CA 0.983 53.975 53.050 -0.096 0.000 0.866 471 N CB -0.302 38.145 38.487 -0.066 0.000 0.980 471 N HN 0.172 nan 8.380 nan 0.000 0.430 472 F N 2.356 122.164 119.950 -0.236 0.000 2.113 472 F HA -0.063 4.464 4.527 0.000 0.000 0.297 472 F C 2.238 177.904 175.800 -0.224 0.000 1.103 472 F CA 0.914 58.818 58.000 -0.160 0.000 1.248 472 F CB -0.550 38.422 39.000 -0.047 0.000 0.999 472 F HN -0.000 nan 8.300 nan 0.000 0.475 473 N N 0.682 119.229 118.700 -0.255 0.000 2.137 473 N HA -0.207 4.533 4.740 0.000 0.000 0.190 473 N C 1.984 177.218 175.510 -0.460 0.000 1.017 473 N CA 1.429 53.980 53.050 -0.832 0.000 0.859 473 N CB -0.240 37.282 38.487 -1.609 0.000 1.002 473 N HN 0.259 nan 8.380 nan 0.000 0.428 474 R N -0.053 120.253 120.500 -0.323 0.000 2.081 474 R HA -0.148 4.192 4.340 0.000 0.000 0.235 474 R C 2.004 178.160 176.300 -0.239 0.000 1.131 474 R CA 1.602 57.558 56.100 -0.241 0.000 0.960 474 R CB -0.241 29.961 30.300 -0.164 0.000 0.856 474 R HN 0.327 nan 8.270 nan 0.000 0.436 475 E N 0.191 120.233 120.200 -0.264 0.000 2.028 475 E HA -0.158 4.192 4.350 0.000 0.000 0.191 475 E C 1.828 178.029 176.600 -0.666 0.000 0.988 475 E CA 2.328 58.547 56.400 -0.303 0.000 0.799 475 E CB -0.300 29.227 29.700 -0.288 0.000 0.755 475 E HN 0.344 nan 8.360 nan 0.000 0.447 476 T N -1.360 112.638 114.554 -0.926 0.000 2.881 476 T HA -0.191 4.160 4.350 0.000 0.000 0.270 476 T C 1.996 176.259 174.700 -0.728 0.000 1.068 476 T CA 1.588 62.804 62.100 -1.473 0.000 1.131 476 T CB -0.911 67.417 68.868 -0.900 0.000 0.871 476 T HN 0.224 nan 8.240 nan 0.000 0.479 477 S N 1.899 117.341 115.700 -0.429 0.000 2.507 477 S HA -0.049 4.421 4.470 0.000 0.000 0.235 477 S C 1.871 176.356 174.600 -0.192 0.000 0.988 477 S CA 0.153 58.199 58.200 -0.256 0.000 0.944 477 S CB -0.525 62.541 63.200 -0.222 0.000 0.762 477 S HN 0.765 nan 8.310 nan 0.000 0.526 478 R N -0.819 119.566 120.500 -0.191 0.000 2.362 478 R HA 0.196 4.536 4.340 0.000 0.000 0.227 478 R C -0.645 175.685 176.300 0.050 0.000 0.905 478 R CA -0.397 55.689 56.100 -0.024 0.000 1.067 478 R CB 0.016 30.391 30.300 0.125 0.000 1.078 478 R HN 0.372 nan 8.270 nan 0.000 0.516 479 W N 2.811 123.934 121.300 -0.296 0.000 2.546 479 W HA 0.122 4.782 4.660 0.000 0.000 0.323 479 W C 0.480 176.796 176.519 -0.339 0.000 1.272 479 W CA -1.226 55.826 57.345 -0.488 0.000 1.404 479 W CB -0.044 29.126 29.460 -0.483 0.000 1.411 479 W HN 0.062 nan 8.180 nan 0.000 0.480 480 D N 1.438 121.761 120.400 -0.129 0.000 2.234 480 D HA -0.114 4.526 4.640 0.000 0.000 0.205 480 D C -0.252 175.721 176.300 -0.544 0.000 0.962 480 D CA 1.484 55.299 54.000 -0.308 0.000 0.855 480 D CB 0.353 40.977 40.800 -0.293 0.000 0.951 480 D HN 0.211 nan 8.370 nan 0.000 0.500 481 Y N -0.581 119.683 120.300 -0.060 0.000 2.470 481 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 481 Y C -0.783 175.045 175.900 -0.119 0.000 1.021 481 Y CA -1.126 56.946 58.100 -0.047 0.000 1.025 481 Y CB 1.982 40.434 38.460 -0.014 0.000 1.266 481 Y HN -0.287 nan 8.280 nan 0.000 0.448 482 L N 4.332 125.593 121.223 0.065 0.000 2.406 482 L HA 0.666 5.006 4.340 0.000 0.000 0.272 482 L C -1.321 175.536 176.870 -0.021 0.000 0.980 482 L CA -0.406 54.374 54.840 -0.100 0.000 0.831 482 L CB 0.949 42.939 42.059 -0.116 0.000 1.253 482 L HN 0.577 nan 8.230 nan 0.000 0.406 483 I N 3.499 124.046 120.570 -0.039 0.000 2.634 483 I HA 0.300 4.470 4.170 0.000 0.000 0.284 483 I C 0.375 176.527 176.117 0.057 0.000 1.124 483 I CA 0.131 61.427 61.300 -0.006 0.000 1.417 483 I CB 1.371 39.373 38.000 0.002 0.000 1.396 483 I HN 0.778 nan 8.210 nan 0.000 0.571 484 S N 6.850 122.559 115.700 0.014 0.000 2.549 484 S HA 0.570 5.040 4.470 0.000 0.000 0.280 484 S C -2.344 172.148 174.600 -0.180 0.000 1.109 484 S CA -1.325 56.920 58.200 0.076 0.000 0.905 484 S CB 2.236 65.516 63.200 0.134 0.000 1.081 484 S HN 0.309 nan 8.310 nan 0.000 0.477 485 P HA 0.265 nan 4.420 nan 0.000 0.245 485 P C -0.891 176.309 177.300 -0.167 0.000 1.199 485 P CA 0.340 63.280 63.100 -0.267 0.000 0.807 485 P CB -0.080 31.483 31.700 -0.230 0.000 1.002 486 N N -3.524 115.082 118.700 -0.156 0.000 3.127 486 N HA 0.252 4.992 4.740 0.000 0.000 0.239 486 N C 0.204 175.627 175.510 -0.145 0.000 1.407 486 N CA -0.857 52.108 53.050 -0.142 0.000 0.891 486 N CB 0.383 38.797 38.487 -0.120 0.000 1.447 486 N HN -0.463 nan 8.380 nan 0.000 0.507 487 R N -0.151 120.267 120.500 -0.136 0.000 2.105 487 R HA -0.101 4.239 4.340 0.000 0.000 0.239 487 R C 1.488 177.704 176.300 -0.140 0.000 1.135 487 R CA 1.582 57.604 56.100 -0.130 0.000 0.967 487 R CB -1.020 29.209 30.300 -0.117 0.000 0.861 487 R HN 0.741 nan 8.270 nan 0.000 0.442 488 Y N -0.097 120.047 120.300 -0.260 0.000 2.165 488 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 488 Y C 2.107 177.794 175.900 -0.356 0.000 1.155 488 Y CA 2.171 60.119 58.100 -0.255 0.000 1.164 488 Y CB -0.365 37.979 38.460 -0.193 0.000 0.978 488 Y HN 0.059 nan 8.280 nan 0.000 0.513 489 S N -0.618 114.852 115.700 -0.382 0.000 2.371 489 S HA -0.137 4.333 4.470 0.000 0.000 0.224 489 S C 1.864 175.928 174.600 -0.893 0.000 1.029 489 S CA 1.453 59.162 58.200 -0.819 0.000 0.978 489 S CB -0.480 62.277 63.200 -0.738 0.000 0.833 489 S HN 0.606 nan 8.310 nan 0.000 0.466 490 T N 1.903 116.185 114.554 -0.452 0.000 2.595 490 T HA -0.163 4.187 4.350 0.000 0.000 0.264 490 T C 1.724 176.286 174.700 -0.231 0.000 1.058 490 T CA 1.683 63.653 62.100 -0.216 0.000 1.166 490 T CB -0.551 68.248 68.868 -0.115 0.000 0.863 490 T HN 0.359 nan 8.240 nan 0.000 0.415 491 E N 0.484 120.524 120.200 -0.266 0.000 2.149 491 E HA -0.194 4.156 4.350 0.000 0.000 0.215 491 E C 1.986 178.382 176.600 -0.339 0.000 1.055 491 E CA 1.603 57.844 56.400 -0.265 0.000 0.870 491 E CB -0.420 29.107 29.700 -0.287 0.000 0.764 491 E HN 0.533 nan 8.360 nan 0.000 0.463 492 I N -0.717 119.522 120.570 -0.552 0.000 2.162 492 I HA -0.215 3.955 4.170 0.000 0.000 0.238 492 I C 1.885 177.768 176.117 -0.390 0.000 1.076 492 I CA 0.612 61.509 61.300 -0.670 0.000 1.353 492 I CB -0.327 36.987 38.000 -1.143 0.000 1.063 492 I HN 0.100 nan 8.210 nan 0.000 0.408 493 F N 1.365 121.112 119.950 -0.338 0.000 2.087 493 F HA -0.274 4.253 4.527 0.000 0.000 0.299 493 F C 2.722 178.459 175.800 -0.106 0.000 1.100 493 F CA 1.585 59.502 58.000 -0.139 0.000 1.226 493 F CB -1.267 37.775 39.000 0.071 0.000 0.983 493 F HN 0.032 nan 8.300 nan 0.000 0.479 494 R N -0.068 120.482 120.500 0.083 0.000 2.113 494 R HA -0.226 4.114 4.340 0.000 0.000 0.244 494 R C 2.575 178.827 176.300 -0.081 0.000 1.142 494 R CA 2.114 58.221 56.100 0.012 0.000 0.953 494 R CB -0.526 29.756 30.300 -0.030 0.000 0.860 494 R HN 0.280 nan 8.270 nan 0.000 0.438 495 S N -1.046 114.542 115.700 -0.187 0.000 2.355 495 S HA 0.074 4.544 4.470 0.000 0.000 0.216 495 S C 1.944 176.226 174.600 -0.531 0.000 1.037 495 S CA 0.596 58.618 58.200 -0.297 0.000 0.955 495 S CB -0.210 62.842 63.200 -0.248 0.000 0.877 495 S HN 0.499 nan 8.310 nan 0.000 0.488 496 A N -0.335 122.155 122.820 -0.551 0.000 2.125 496 A HA 0.187 4.507 4.320 0.000 0.000 0.219 496 A C 1.473 178.427 177.584 -1.050 0.000 1.156 496 A CA 0.955 52.504 52.037 -0.812 0.000 0.671 496 A CB -0.673 17.852 19.000 -0.791 0.000 0.794 496 A HN 0.692 nan 8.150 nan 0.000 0.459 497 F N -3.349 116.288 119.950 -0.521 0.000 2.746 497 F HA 0.164 4.691 4.527 0.000 0.000 0.320 497 F C -0.166 175.644 175.800 0.017 0.000 1.097 497 F CA -0.678 57.134 58.000 -0.314 0.000 1.195 497 F CB 0.473 39.364 39.000 -0.181 0.000 1.056 497 F HN 0.301 nan 8.300 nan 0.000 0.562 498 W N 1.216 122.523 121.300 0.010 0.000 6.111 498 W HA -0.226 4.435 4.660 0.000 0.000 0.409 498 W C -0.466 176.038 176.519 -0.025 0.000 1.586 498 W CA 0.110 57.439 57.345 -0.028 0.000 1.027 498 W CB -1.994 27.430 29.460 -0.060 0.000 2.784 498 W HN -0.058 nan 8.180 nan 0.000 1.485 499 M N -0.112 119.585 119.600 0.162 0.000 2.478 499 M HA 0.278 4.758 4.480 0.000 0.000 0.327 499 M C 0.479 176.823 176.300 0.074 0.000 1.187 499 M CA -0.217 55.154 55.300 0.119 0.000 1.022 499 M CB 1.042 33.733 32.600 0.151 0.000 1.629 499 M HN -0.194 nan 8.290 nan 0.000 0.461 500 D N 1.298 121.727 120.400 0.048 0.000 2.249 500 D HA 0.146 4.786 4.640 0.000 0.000 0.246 500 D C 0.849 177.168 176.300 0.031 0.000 1.114 500 D CA -0.160 53.856 54.000 0.027 0.000 0.854 500 D CB 1.230 42.033 40.800 0.005 0.000 1.132 500 D HN 0.611 nan 8.370 nan 0.000 0.461 501 E N 2.379 122.594 120.200 0.025 0.000 2.169 501 E HA -0.307 4.043 4.350 0.000 0.000 0.202 501 E C 1.083 177.702 176.600 0.032 0.000 1.016 501 E CA 1.714 58.129 56.400 0.025 0.000 0.817 501 E CB 0.090 29.795 29.700 0.008 0.000 0.736 501 E HN 0.544 nan 8.360 nan 0.000 0.462 502 E N -0.419 119.796 120.200 0.024 0.000 2.147 502 E HA -0.220 4.131 4.350 0.000 0.000 0.199 502 E C 1.981 178.611 176.600 0.050 0.000 1.005 502 E CA 1.247 57.664 56.400 0.029 0.000 0.810 502 E CB -0.080 29.624 29.700 0.007 0.000 0.736 502 E HN 0.245 nan 8.360 nan 0.000 0.460 503 R N -0.143 120.377 120.500 0.033 0.000 2.317 503 R HA 0.203 4.543 4.340 0.000 0.000 0.208 503 R C 0.167 176.539 176.300 0.121 0.000 0.914 503 R CA -0.112 56.005 56.100 0.029 0.000 1.060 503 R CB 0.451 30.720 30.300 -0.052 0.000 1.015 503 R HN 0.055 nan 8.270 nan 0.000 0.498 504 I N 2.338 122.973 120.570 0.108 0.000 2.291 504 I HA 0.117 4.288 4.170 0.000 0.000 0.290 504 I C -0.267 175.900 176.117 0.083 0.000 1.050 504 I CA -0.317 61.046 61.300 0.105 0.000 1.245 504 I CB 1.036 39.096 38.000 0.101 0.000 1.405 504 I HN -0.090 nan 8.210 nan 0.000 0.478 505 L N 7.130 128.400 121.223 0.079 0.000 2.325 505 L HA 0.236 4.576 4.340 0.000 0.000 0.284 505 L C 0.721 177.530 176.870 -0.101 0.000 1.089 505 L CA 0.034 54.860 54.840 -0.023 0.000 0.836 505 L CB 0.185 42.234 42.059 -0.018 0.000 1.184 505 L HN 0.630 nan 8.230 nan 0.000 0.444 506 E N 5.226 125.342 120.200 -0.140 0.000 2.127 506 E HA 0.137 4.487 4.350 0.000 0.000 0.262 506 E C 0.785 177.255 176.600 -0.217 0.000 1.144 506 E CA -0.137 56.175 56.400 -0.146 0.000 1.144 506 E CB 0.376 30.010 29.700 -0.110 0.000 1.297 506 E HN 0.720 nan 8.360 nan 0.000 0.469 507 I N -1.319 119.098 120.570 -0.255 0.000 4.154 507 I HA 0.467 4.637 4.170 0.000 0.000 0.334 507 I C 0.687 176.687 176.117 -0.195 0.000 1.371 507 I CA -0.127 61.001 61.300 -0.287 0.000 1.110 507 I CB 0.547 38.282 38.000 -0.442 0.000 1.085 507 I HN 0.397 nan 8.210 nan 0.000 0.398 508 G N 1.529 110.204 108.800 -0.207 0.000 2.655 508 G HA2 -0.192 3.768 3.960 0.000 0.000 0.680 508 G HA3 -0.192 3.768 3.960 0.000 0.000 0.680 508 G C -1.423 173.370 174.900 -0.179 0.000 1.302 508 G CA -0.720 44.273 45.100 -0.180 0.000 0.872 508 G HN 0.204 nan 8.290 nan 0.000 0.540 509 Y N 0.884 121.210 120.300 0.044 0.000 2.328 509 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 509 Y C -1.005 174.913 175.900 0.031 0.000 1.008 509 Y CA -1.643 56.496 58.100 0.064 0.000 1.129 509 Y CB 1.914 40.436 38.460 0.103 0.000 1.185 509 Y HN 0.274 nan 8.280 nan 0.000 0.476 510 P HA -0.215 nan 4.420 nan 0.000 0.215 510 P C 1.218 178.511 177.300 -0.012 0.000 1.153 510 P CA 1.954 65.130 63.100 0.126 0.000 0.853 510 P CB 0.184 32.004 31.700 0.199 0.000 0.788 511 R N -0.838 119.681 120.500 0.033 0.000 2.249 511 R HA -0.065 4.275 4.340 0.000 0.000 0.230 511 R C 1.150 177.288 176.300 -0.270 0.000 1.121 511 R CA 1.518 57.498 56.100 -0.200 0.000 0.997 511 R CB -1.127 29.206 30.300 0.057 0.000 0.867 511 R HN 0.107 nan 8.270 nan 0.000 0.465 512 N N 0.412 119.091 118.700 -0.036 0.000 2.270 512 N HA -0.003 4.737 4.740 0.000 0.000 0.198 512 N C 0.019 175.532 175.510 0.005 0.000 1.117 512 N CA 0.190 53.267 53.050 0.046 0.000 0.845 512 N CB 0.286 38.887 38.487 0.190 0.000 0.980 512 N HN 0.223 nan 8.380 nan 0.000 0.486 513 D N 0.361 120.712 120.400 -0.081 0.000 2.088 513 D HA -0.146 4.495 4.640 0.000 0.000 0.191 513 D C 2.096 178.399 176.300 0.005 0.000 0.992 513 D CA 1.419 55.403 54.000 -0.027 0.000 0.831 513 D CB -0.477 40.310 40.800 -0.022 0.000 0.973 513 D HN 0.130 nan 8.370 nan 0.000 0.447 514 V N 0.227 120.127 119.914 -0.023 0.000 2.428 514 V HA -0.276 3.844 4.120 0.000 0.000 0.255 514 V C 2.459 178.624 176.094 0.118 0.000 1.080 514 V CA 1.444 63.792 62.300 0.081 0.000 1.083 514 V CB -1.282 30.645 31.823 0.173 0.000 0.665 514 V HN 0.186 nan 8.190 nan 0.000 0.461 515 L N -0.585 120.701 121.223 0.106 0.000 2.275 515 L HA -0.067 4.273 4.340 0.000 0.000 0.215 515 L C 2.390 179.318 176.870 0.097 0.000 1.119 515 L CA 0.902 55.812 54.840 0.117 0.000 0.790 515 L CB -0.609 41.525 42.059 0.125 0.000 0.919 515 L HN 0.287 nan 8.230 nan 0.000 0.443 516 V N -0.633 119.334 119.914 0.088 0.000 2.391 516 V HA -0.072 4.048 4.120 0.000 0.000 0.237 516 V C 2.039 178.178 176.094 0.075 0.000 1.046 516 V CA 1.133 63.483 62.300 0.083 0.000 1.053 516 V CB -0.511 31.358 31.823 0.077 0.000 0.704 516 V HN 0.379 nan 8.190 nan 0.000 0.475 517 N N 0.948 119.689 118.700 0.069 0.000 2.205 517 N HA -0.133 4.607 4.740 0.000 0.000 0.186 517 N C 1.438 176.987 175.510 0.066 0.000 1.015 517 N CA 1.141 54.228 53.050 0.062 0.000 0.862 517 N CB -0.133 38.387 38.487 0.056 0.000 0.986 517 N HN 0.419 nan 8.380 nan 0.000 0.429 518 R N -0.506 120.049 120.500 0.092 0.000 2.572 518 R HA 0.340 4.680 4.340 0.000 0.000 0.370 518 R C 1.091 177.494 176.300 0.172 0.000 1.005 518 R CA -0.016 56.160 56.100 0.128 0.000 1.146 518 R CB 0.365 30.747 30.300 0.138 0.000 1.390 518 R HN 0.060 nan 8.270 nan 0.000 0.553 519 A N 1.432 124.327 122.820 0.125 0.000 2.019 519 A HA -0.123 4.197 4.320 0.000 0.000 0.219 519 A C 1.437 179.079 177.584 0.096 0.000 1.164 519 A CA 1.237 53.339 52.037 0.107 0.000 0.644 519 A CB -0.103 18.938 19.000 0.068 0.000 0.805 519 A HN 0.178 nan 8.150 nan 0.000 0.449 520 N N -0.238 118.516 118.700 0.091 0.000 2.205 520 N HA -0.001 4.739 4.740 0.000 0.000 0.201 520 N C -0.287 175.276 175.510 0.089 0.000 1.128 520 N CA 0.044 53.139 53.050 0.075 0.000 0.867 520 N CB 0.164 38.684 38.487 0.055 0.000 0.996 520 N HN 0.338 nan 8.380 nan 0.000 0.503 521 D N 2.153 122.627 120.400 0.124 0.000 2.540 521 D HA -0.028 4.612 4.640 0.000 0.000 0.237 521 D C 1.175 177.566 176.300 0.151 0.000 1.181 521 D CA 0.072 54.156 54.000 0.140 0.000 1.119 521 D CB 0.375 41.279 40.800 0.173 0.000 1.119 521 D HN -0.045 nan 8.370 nan 0.000 0.498 522 Q N 1.437 121.297 119.800 0.101 0.000 2.217 522 Q HA -0.210 4.130 4.340 0.000 0.000 0.209 522 Q C 1.442 177.495 176.000 0.089 0.000 0.988 522 Q CA 1.026 56.878 55.803 0.081 0.000 0.878 522 Q CB 0.132 28.904 28.738 0.056 0.000 0.909 522 Q HN 0.670 nan 8.270 nan 0.000 0.424 523 E N -1.053 119.212 120.200 0.109 0.000 2.216 523 E HA -0.153 4.197 4.350 0.000 0.000 0.192 523 E C 1.518 178.218 176.600 0.167 0.000 0.988 523 E CA 0.326 56.793 56.400 0.112 0.000 0.834 523 E CB 0.068 29.827 29.700 0.098 0.000 0.772 523 E HN 0.319 nan 8.360 nan 0.000 0.479 524 Y N 1.001 121.336 120.300 0.057 0.000 2.286 524 Y HA -0.047 4.503 4.550 0.000 0.000 0.293 524 Y C 1.892 177.838 175.900 0.077 0.000 1.124 524 Y CA 0.841 58.984 58.100 0.072 0.000 1.178 524 Y CB -0.159 38.348 38.460 0.079 0.000 1.010 524 Y HN -0.020 nan 8.280 nan 0.000 0.536 525 L N -0.167 121.067 121.223 0.018 0.000 2.127 525 L HA -0.229 4.111 4.340 0.000 0.000 0.211 525 L C 1.732 178.561 176.870 -0.068 0.000 1.089 525 L CA 1.760 56.557 54.840 -0.071 0.000 0.757 525 L CB -0.593 41.472 42.059 0.011 0.000 0.899 525 L HN 0.202 nan 8.230 nan 0.000 0.434 526 D N -0.093 120.302 120.400 -0.009 0.000 2.120 526 D HA -0.128 4.512 4.640 0.000 0.000 0.202 526 D C 2.084 178.391 176.300 0.012 0.000 0.972 526 D CA 0.820 54.825 54.000 0.007 0.000 0.837 526 D CB -0.014 40.804 40.800 0.030 0.000 0.989 526 D HN 0.294 nan 8.370 nan 0.000 0.469 527 E N 0.387 120.603 120.200 0.026 0.000 2.086 527 E HA -0.194 4.156 4.350 0.000 0.000 0.200 527 E C 2.231 178.868 176.600 0.062 0.000 1.012 527 E CA 0.822 57.257 56.400 0.059 0.000 0.812 527 E CB -0.167 29.600 29.700 0.111 0.000 0.743 527 E HN 0.340 nan 8.360 nan 0.000 0.453 528 I N 0.326 120.865 120.570 -0.052 0.000 2.394 528 I HA -0.224 3.946 4.170 0.000 0.000 0.251 528 I C 2.506 178.614 176.117 -0.015 0.000 1.136 528 I CA 0.943 62.210 61.300 -0.055 0.000 1.425 528 I CB -0.152 37.708 38.000 -0.233 0.000 1.079 528 I HN 0.019 nan 8.210 nan 0.000 0.425 529 R N 0.150 120.638 120.500 -0.021 0.000 2.119 529 R HA -0.080 4.261 4.340 0.000 0.000 0.222 529 R C 2.342 178.661 176.300 0.031 0.000 1.088 529 R CA 1.815 57.910 56.100 -0.010 0.000 0.984 529 R CB -0.207 30.085 30.300 -0.013 0.000 0.884 529 R HN 0.453 nan 8.270 nan 0.000 0.447 530 T N -3.362 111.224 114.554 0.053 0.000 3.067 530 T HA -0.075 4.275 4.350 0.000 0.000 0.257 530 T C 1.579 176.340 174.700 0.102 0.000 1.105 530 T CA 0.689 62.824 62.100 0.058 0.000 1.104 530 T CB -0.208 68.683 68.868 0.037 0.000 0.925 530 T HN 0.365 nan 8.240 nan 0.000 0.498 531 H N 0.618 119.704 119.070 0.028 0.000 2.489 531 H HA 0.193 4.749 4.556 0.000 0.000 0.293 531 H C 1.256 176.625 175.328 0.068 0.000 1.066 531 H CA 0.830 56.914 56.048 0.060 0.000 1.305 531 H CB -0.094 29.731 29.762 0.105 0.000 1.386 531 H HN 0.327 nan 8.280 nan 0.000 0.551 532 L N 0.094 121.441 121.223 0.206 0.000 2.910 532 L HA 0.124 4.464 4.340 0.000 0.000 0.252 532 L C 0.053 176.962 176.870 0.065 0.000 1.195 532 L CA -0.256 54.653 54.840 0.114 0.000 1.003 532 L CB 0.329 42.384 42.059 -0.005 0.000 1.328 532 L HN 0.247 nan 8.230 nan 0.000 0.540 533 N N 1.563 120.303 118.700 0.065 0.000 2.714 533 N HA -0.181 4.560 4.740 0.000 0.000 0.252 533 N C -0.387 175.142 175.510 0.033 0.000 1.014 533 N CA 0.835 53.910 53.050 0.043 0.000 0.735 533 N CB -1.034 37.478 38.487 0.042 0.000 0.924 533 N HN 0.364 nan 8.380 nan 0.000 0.540 534 L N 0.817 122.055 121.223 0.025 0.000 2.305 534 L HA 0.348 4.688 4.340 0.000 0.000 0.281 534 L C -1.377 175.507 176.870 0.023 0.000 1.085 534 L CA -1.514 53.337 54.840 0.019 0.000 0.813 534 L CB 0.467 42.527 42.059 0.002 0.000 1.157 534 L HN -0.122 nan 8.230 nan 0.000 0.436 535 P HA 0.051 nan 4.420 nan 0.000 0.269 535 P C 0.222 177.531 177.300 0.016 0.000 1.211 535 P CA -0.027 63.091 63.100 0.030 0.000 0.781 535 P CB 0.704 32.432 31.700 0.046 0.000 0.877 536 S N 0.632 116.338 115.700 0.011 0.000 2.335 536 S HA -0.127 4.343 4.470 0.000 0.000 0.217 536 S C 1.308 175.903 174.600 -0.008 0.000 1.032 536 S CA 1.471 59.672 58.200 0.002 0.000 0.985 536 S CB -0.638 62.564 63.200 0.003 0.000 0.896 536 S HN 0.705 nan 8.310 nan 0.000 0.445 537 D N 1.260 121.652 120.400 -0.013 0.000 2.371 537 D HA -0.042 4.598 4.640 0.000 0.000 0.221 537 D C 0.147 176.414 176.300 -0.055 0.000 0.986 537 D CA 0.503 54.484 54.000 -0.031 0.000 0.899 537 D CB -0.007 40.776 40.800 -0.029 0.000 0.902 537 D HN 0.291 nan 8.370 nan 0.000 0.530 538 K N 1.261 121.635 120.400 -0.042 0.000 2.205 538 K HA 0.248 4.568 4.320 0.000 0.000 0.279 538 K C 0.337 176.883 176.600 -0.089 0.000 1.027 538 K CA -0.445 55.801 56.287 -0.068 0.000 0.932 538 K CB 1.865 34.368 32.500 0.006 0.000 1.032 538 K HN -0.058 nan 8.250 nan 0.000 0.466 539 K N 1.140 121.415 120.400 -0.209 0.000 2.107 539 K HA 0.302 4.622 4.320 0.000 0.000 0.251 539 K C -0.421 176.191 176.600 0.021 0.000 1.012 539 K CA -0.620 55.571 56.287 -0.160 0.000 0.920 539 K CB 1.159 33.455 32.500 -0.340 0.000 1.033 539 K HN 0.191 nan 8.250 nan 0.000 0.478 540 V N 3.396 123.372 119.914 0.102 0.000 2.378 540 V HA 0.333 4.453 4.120 0.000 0.000 0.288 540 V C -0.193 175.979 176.094 0.131 0.000 1.016 540 V CA -0.702 61.664 62.300 0.111 0.000 0.840 540 V CB 1.107 32.959 31.823 0.048 0.000 0.994 540 V HN 0.563 nan 8.190 nan 0.000 0.431 541 I N 5.240 125.859 120.570 0.081 0.000 2.392 541 I HA 0.472 4.642 4.170 0.000 0.000 0.295 541 I C -0.024 176.057 176.117 -0.061 0.000 0.985 541 I CA -0.227 61.056 61.300 -0.030 0.000 1.221 541 I CB 1.591 39.499 38.000 -0.152 0.000 1.366 541 I HN 0.514 nan 8.210 nan 0.000 0.467 542 M N 6.933 126.496 119.600 -0.061 0.000 2.167 542 M HA 0.343 4.823 4.480 0.000 0.000 0.333 542 M C -1.791 174.505 176.300 -0.007 0.000 1.030 542 M CA -0.667 54.608 55.300 -0.040 0.000 0.963 542 M CB 1.247 33.845 32.600 -0.004 0.000 1.589 542 M HN 0.511 nan 8.290 nan 0.000 0.431 543 Y N 4.072 124.283 120.300 -0.148 0.000 2.331 543 Y HA 0.689 5.240 4.550 0.000 0.000 0.338 543 Y C -1.308 174.545 175.900 -0.079 0.000 0.992 543 Y CA -1.412 56.609 58.100 -0.132 0.000 1.121 543 Y CB 1.448 39.827 38.460 -0.135 0.000 1.184 543 Y HN 0.690 nan 8.280 nan 0.000 0.469 544 A N 8.800 131.470 122.820 -0.249 0.000 2.876 544 A HA 0.556 4.876 4.320 0.000 0.000 0.309 544 A C -3.127 174.261 177.584 -0.326 0.000 1.168 544 A CA -1.378 50.473 52.037 -0.310 0.000 0.762 544 A CB 0.350 19.295 19.000 -0.093 0.000 1.262 544 A HN 0.494 nan 8.150 nan 0.000 0.435 545 P HA 0.470 nan 4.420 nan 0.000 0.278 545 P C 0.470 177.712 177.300 -0.097 0.000 1.258 545 P CA -0.034 62.899 63.100 -0.278 0.000 0.811 545 P CB 0.818 32.348 31.700 -0.284 0.000 1.063 546 T N -2.388 112.152 114.554 -0.023 0.000 2.788 546 T HA 0.135 4.485 4.350 0.000 0.000 0.280 546 T C -0.183 174.633 174.700 0.192 0.000 0.984 546 T CA -0.823 61.343 62.100 0.111 0.000 0.972 546 T CB 0.468 69.437 68.868 0.169 0.000 1.039 546 T HN 0.444 nan 8.240 nan 0.000 0.530 547 W N 1.166 122.511 121.300 0.074 0.000 2.216 547 W HA 0.367 5.027 4.660 0.000 0.000 0.326 547 W C -0.533 176.064 176.519 0.131 0.000 1.319 547 W CA -0.704 56.694 57.345 0.088 0.000 1.213 547 W CB 0.460 29.971 29.460 0.084 0.000 1.171 547 W HN 0.593 nan 8.180 nan 0.000 0.557 548 R N 4.274 124.308 120.500 -0.776 0.000 2.409 548 R HA 0.099 4.439 4.340 0.000 0.000 0.313 548 R C 0.585 176.168 176.300 -1.195 0.000 0.953 548 R CA -0.483 55.211 56.100 -0.676 0.000 0.849 548 R CB 1.480 31.611 30.300 -0.280 0.000 1.171 548 R HN 0.461 nan 8.270 nan 0.000 0.458 549 D N 1.029 120.997 120.400 -0.720 0.000 2.084 549 D HA -0.225 4.415 4.640 0.000 0.000 0.194 549 D C 1.275 177.459 176.300 -0.192 0.000 0.990 549 D CA 1.348 55.120 54.000 -0.379 0.000 0.826 549 D CB 0.006 40.776 40.800 -0.050 0.000 0.971 549 D HN 0.623 nan 8.370 nan 0.000 0.453 550 D N 0.984 121.309 120.400 -0.125 0.000 2.339 550 D HA -0.284 4.356 4.640 0.000 0.000 0.189 550 D C 1.453 177.736 176.300 -0.029 0.000 1.022 550 D CA 1.615 55.587 54.000 -0.047 0.000 0.884 550 D CB -0.177 40.606 40.800 -0.029 0.000 0.916 550 D HN 0.348 nan 8.370 nan 0.000 0.453 551 E N -1.385 118.755 120.200 -0.099 0.000 2.347 551 E HA -0.045 4.305 4.350 0.000 0.000 0.196 551 E C 0.311 176.924 176.600 0.021 0.000 1.008 551 E CA -0.327 56.044 56.400 -0.049 0.000 0.852 551 E CB -0.217 29.437 29.700 -0.077 0.000 0.783 551 E HN 0.391 nan 8.360 nan 0.000 0.505 552 F N 2.283 122.198 119.950 -0.058 0.000 2.502 552 F HA 0.094 4.621 4.527 0.000 0.000 0.371 552 F C -0.146 175.671 175.800 0.029 0.000 1.083 552 F CA -0.490 57.556 58.000 0.077 0.000 1.174 552 F CB 0.375 39.516 39.000 0.236 0.000 1.096 552 F HN -0.315 nan 8.300 nan 0.000 0.545 553 V N 1.483 121.100 119.914 -0.495 0.000 3.048 553 V HA 0.609 4.729 4.120 0.000 0.000 0.303 553 V C -0.178 175.586 176.094 -0.551 0.000 1.214 553 V CA -1.055 61.010 62.300 -0.392 0.000 0.984 553 V CB 1.236 32.943 31.823 -0.193 0.000 1.054 553 V HN 0.775 nan 8.190 nan 0.000 0.430 554 S N 1.452 116.930 115.700 -0.370 0.000 3.990 554 S HA -0.154 4.316 4.470 0.000 0.000 0.346 554 S C 0.677 175.121 174.600 -0.260 0.000 1.030 554 S CA 0.865 58.892 58.200 -0.288 0.000 1.011 554 S CB -1.622 61.325 63.200 -0.422 0.000 0.863 554 S HN 1.543 nan 8.310 nan 0.000 0.485 555 K N -1.094 119.183 120.400 -0.205 0.000 3.580 555 K HA -0.240 4.080 4.320 0.000 0.000 0.288 555 K C 0.754 177.295 176.600 -0.098 0.000 1.160 555 K CA 2.065 58.332 56.287 -0.034 0.000 1.053 555 K CB -1.505 31.012 32.500 0.029 0.000 1.362 555 K HN 2.014 nan 8.250 nan 0.000 0.436 556 G N -0.415 108.163 108.800 -0.371 0.000 2.325 556 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 556 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 556 G C 0.373 175.225 174.900 -0.080 0.000 1.108 556 G CA 0.329 45.285 45.100 -0.239 0.000 0.881 556 G HN 0.101 nan 8.290 nan 0.000 0.494 557 K N -0.946 119.413 120.400 -0.067 0.000 2.329 557 K HA 0.211 4.531 4.320 0.000 0.000 0.198 557 K C 0.486 177.194 176.600 0.181 0.000 1.085 557 K CA 1.181 57.513 56.287 0.075 0.000 0.961 557 K CB 0.574 33.162 32.500 0.146 0.000 0.971 557 K HN 0.987 nan 8.250 nan 0.000 0.502 558 Y N 0.632 120.910 120.300 -0.036 0.000 2.298 558 Y HA 0.404 4.954 4.550 0.000 0.000 0.322 558 Y C -0.775 175.123 175.900 -0.003 0.000 1.138 558 Y CA -2.607 55.486 58.100 -0.012 0.000 1.127 558 Y CB -0.033 38.428 38.460 0.002 0.000 1.178 558 Y HN -0.220 nan 8.280 nan 0.000 0.428 559 L N 0.989 122.215 121.223 0.004 0.000 2.418 559 L HA 0.564 4.904 4.340 0.000 0.000 0.265 559 L C -0.197 176.731 176.870 0.098 0.000 1.143 559 L CA -1.131 53.703 54.840 -0.010 0.000 0.809 559 L CB 0.034 42.107 42.059 0.023 0.000 1.124 559 L HN 0.675 nan 8.230 nan 0.000 0.456 560 F N 2.408 122.341 119.950 -0.027 0.000 2.538 560 F HA 0.236 4.763 4.527 0.000 0.000 0.371 560 F C 0.908 176.722 175.800 0.025 0.000 1.087 560 F CA -0.393 57.618 58.000 0.019 0.000 1.250 560 F CB 0.111 39.108 39.000 -0.004 0.000 1.110 560 F HN 0.851 nan 8.300 nan 0.000 0.570 561 E N 5.499 125.327 120.200 -0.620 0.000 2.696 561 E HA -0.078 4.272 4.350 0.000 0.000 0.270 561 E C -0.382 175.992 176.600 -0.377 0.000 0.958 561 E CA -0.282 55.841 56.400 -0.461 0.000 0.964 561 E CB 0.102 29.515 29.700 -0.477 0.000 0.948 561 E HN 0.633 nan 8.360 nan 0.000 0.472 562 L N 2.362 123.490 121.223 -0.158 0.000 2.653 562 L HA -0.136 4.204 4.340 0.000 0.000 0.288 562 L C 1.520 178.337 176.870 -0.088 0.000 1.243 562 L CA -0.036 54.769 54.840 -0.059 0.000 0.906 562 L CB -0.103 41.967 42.059 0.018 0.000 1.154 562 L HN 0.618 nan 8.230 nan 0.000 0.498 563 K N 2.787 123.139 120.400 -0.081 0.000 2.160 563 K HA -0.157 4.163 4.320 0.000 0.000 0.206 563 K C 1.634 178.235 176.600 0.002 0.000 1.047 563 K CA 1.239 57.473 56.287 -0.089 0.000 0.930 563 K CB -0.247 31.954 32.500 -0.498 0.000 0.720 563 K HN 0.578 nan 8.250 nan 0.000 0.450 564 I N 0.434 121.008 120.570 0.007 0.000 3.010 564 I HA -0.217 3.953 4.170 0.000 0.000 0.271 564 I C -0.451 175.452 176.117 -0.356 0.000 1.293 564 I CA 0.550 61.630 61.300 -0.367 0.000 1.452 564 I CB 0.015 37.685 38.000 -0.551 0.000 1.082 564 I HN 0.345 nan 8.210 nan 0.000 0.484 565 D N 0.555 120.839 120.400 -0.195 0.000 3.729 565 D HA -0.208 4.432 4.640 0.000 0.000 0.242 565 D C 0.759 176.985 176.300 -0.124 0.000 1.091 565 D CA 0.330 54.262 54.000 -0.114 0.000 1.096 565 D CB -0.932 39.864 40.800 -0.006 0.000 0.901 565 D HN 0.286 nan 8.370 nan 0.000 0.416 566 L N 1.328 122.444 121.223 -0.177 0.000 2.131 566 L HA -0.147 4.193 4.340 0.000 0.000 0.210 566 L C 2.153 178.930 176.870 -0.154 0.000 1.092 566 L CA 1.132 55.803 54.840 -0.282 0.000 0.759 566 L CB -0.201 41.477 42.059 -0.635 0.000 0.903 566 L HN 0.326 nan 8.230 nan 0.000 0.435 567 D N 0.215 120.627 120.400 0.020 0.000 2.123 567 D HA -0.223 4.417 4.640 0.000 0.000 0.196 567 D C 1.872 178.275 176.300 0.172 0.000 0.992 567 D CA 1.335 55.471 54.000 0.227 0.000 0.833 567 D CB 0.035 40.953 40.800 0.196 0.000 0.954 567 D HN 0.259 nan 8.370 nan 0.000 0.455 568 N N -0.411 118.351 118.700 0.103 0.000 2.135 568 N HA -0.037 4.703 4.740 0.000 0.000 0.186 568 N C 2.070 177.605 175.510 0.041 0.000 1.027 568 N CA 0.663 53.763 53.050 0.084 0.000 0.849 568 N CB -0.246 38.344 38.487 0.172 0.000 1.002 568 N HN 0.108 nan 8.380 nan 0.000 0.425 569 L N -0.459 120.782 121.223 0.030 0.000 2.079 569 L HA -0.223 4.117 4.340 0.000 0.000 0.210 569 L C 2.009 178.921 176.870 0.070 0.000 1.081 569 L CA 1.184 56.055 54.840 0.052 0.000 0.752 569 L CB -0.623 41.472 42.059 0.060 0.000 0.896 569 L HN 0.325 nan 8.230 nan 0.000 0.433 570 Y N 1.076 121.263 120.300 -0.187 0.000 2.070 570 Y HA -0.314 4.236 4.550 0.000 0.000 0.280 570 Y C 2.679 178.346 175.900 -0.388 0.000 1.148 570 Y CA 1.630 59.331 58.100 -0.665 0.000 1.125 570 Y CB -0.301 38.002 38.460 -0.261 0.000 0.975 570 Y HN -0.015 nan 8.280 nan 0.000 0.492 571 K N -0.308 119.997 120.400 -0.157 0.000 2.152 571 K HA -0.186 4.134 4.320 0.000 0.000 0.206 571 K C 1.866 178.355 176.600 -0.184 0.000 1.048 571 K CA 1.630 57.796 56.287 -0.202 0.000 0.933 571 K CB -0.013 32.437 32.500 -0.084 0.000 0.721 571 K HN 0.409 nan 8.250 nan 0.000 0.447 572 E N -0.118 120.000 120.200 -0.136 0.000 2.140 572 E HA -0.028 4.322 4.350 0.000 0.000 0.191 572 E C 1.543 178.088 176.600 -0.091 0.000 0.973 572 E CA 0.835 57.173 56.400 -0.103 0.000 0.829 572 E CB 0.364 30.012 29.700 -0.085 0.000 0.781 572 E HN 0.286 nan 8.360 nan 0.000 0.466 573 L N -1.191 119.972 121.223 -0.100 0.000 3.217 573 L HA 0.334 4.675 4.340 0.000 0.000 0.288 573 L C 1.796 178.660 176.870 -0.010 0.000 1.202 573 L CA 0.097 54.959 54.840 0.037 0.000 1.027 573 L CB 0.570 42.685 42.059 0.093 0.000 1.427 573 L HN -0.026 nan 8.230 nan 0.000 0.600 574 G N 0.038 108.625 108.800 -0.355 0.000 2.615 574 G HA2 -0.188 3.772 3.960 0.000 0.000 0.213 574 G HA3 -0.188 3.772 3.960 0.000 0.000 0.213 574 G C 0.837 175.602 174.900 -0.225 0.000 1.135 574 G CA 0.866 45.626 45.100 -0.567 0.000 0.772 574 G HN 0.262 nan 8.290 nan 0.000 0.542 575 D N -0.092 120.236 120.400 -0.120 0.000 2.431 575 D HA 0.032 4.672 4.640 0.000 0.000 0.235 575 D C 1.563 177.848 176.300 -0.024 0.000 0.980 575 D CA 0.381 54.339 54.000 -0.071 0.000 0.912 575 D CB 0.110 40.859 40.800 -0.085 0.000 1.056 575 D HN 0.115 nan 8.370 nan 0.000 0.494 576 D N -0.824 119.577 120.400 0.001 0.000 2.277 576 D HA 0.019 4.659 4.640 0.000 0.000 0.209 576 D C 0.212 176.374 176.300 -0.230 0.000 0.970 576 D CA 0.510 54.432 54.000 -0.129 0.000 0.874 576 D CB 0.509 41.205 40.800 -0.174 0.000 0.982 576 D HN 0.229 nan 8.370 nan 0.000 0.504 577 Y N -0.276 120.076 120.300 0.087 0.000 2.567 577 Y HA 0.503 5.053 4.550 0.000 0.000 0.333 577 Y C -0.008 176.033 175.900 0.235 0.000 1.106 577 Y CA -1.004 57.171 58.100 0.125 0.000 1.157 577 Y CB 2.162 40.684 38.460 0.104 0.000 1.277 577 Y HN -0.386 nan 8.280 nan 0.000 0.490 578 V N 3.624 123.704 119.914 0.277 0.000 2.735 578 V HA 0.523 4.643 4.120 0.000 0.000 0.310 578 V C -1.136 174.910 176.094 -0.080 0.000 1.061 578 V CA -1.003 61.364 62.300 0.112 0.000 0.913 578 V CB 2.027 33.889 31.823 0.065 0.000 1.005 578 V HN 0.678 nan 8.190 nan 0.000 0.428 579 I N 6.265 126.593 120.570 -0.403 0.000 2.433 579 I HA 0.529 4.699 4.170 0.000 0.000 0.292 579 I C -1.330 174.620 176.117 -0.278 0.000 1.001 579 I CA -0.754 60.334 61.300 -0.352 0.000 1.119 579 I CB 1.497 39.202 38.000 -0.492 0.000 1.289 579 I HN 0.535 nan 8.210 nan 0.000 0.438 580 L N 8.208 129.334 121.223 -0.162 0.000 2.262 580 L HA 0.409 4.749 4.340 0.000 0.000 0.288 580 L C -0.626 176.190 176.870 -0.090 0.000 1.035 580 L CA -0.636 54.127 54.840 -0.128 0.000 0.820 580 L CB 1.090 43.078 42.059 -0.118 0.000 1.204 580 L HN 0.499 nan 8.230 nan 0.000 0.424 581 L N 4.469 125.640 121.223 -0.086 0.000 2.295 581 L HA 0.359 4.699 4.340 0.000 0.000 0.288 581 L C 0.472 177.300 176.870 -0.070 0.000 1.079 581 L CA -0.167 54.640 54.840 -0.054 0.000 0.830 581 L CB 0.373 42.407 42.059 -0.043 0.000 1.200 581 L HN 0.579 nan 8.230 nan 0.000 0.438 582 R N 5.403 125.848 120.500 -0.093 0.000 2.369 582 R HA 0.463 4.803 4.340 0.000 0.000 0.310 582 R C -0.448 175.795 176.300 -0.096 0.000 1.141 582 R CA -0.293 55.757 56.100 -0.084 0.000 1.116 582 R CB 0.408 30.661 30.300 -0.078 0.000 1.135 582 R HN 0.530 nan 8.270 nan 0.000 0.529 583 M N 1.774 121.340 119.600 -0.057 0.000 2.872 583 M HA 0.570 5.050 4.480 0.000 0.000 0.290 583 M C 0.175 176.483 176.300 0.013 0.000 1.180 583 M CA -1.279 54.003 55.300 -0.030 0.000 0.839 583 M CB 0.645 33.241 32.600 -0.007 0.000 1.667 583 M HN 0.437 nan 8.290 nan 0.000 0.512 584 A N 0.171 123.024 122.820 0.056 0.000 2.366 584 A HA 0.226 4.546 4.320 0.000 0.000 0.249 584 A C 0.550 178.128 177.584 -0.011 0.000 1.084 584 A CA -0.236 51.813 52.037 0.020 0.000 0.794 584 A CB -0.331 18.669 19.000 0.001 0.000 1.034 584 A HN 0.937 nan 8.150 nan 0.000 0.491 585 Y N 0.396 120.617 120.300 -0.132 0.000 2.569 585 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 585 Y C 1.076 176.931 175.900 -0.075 0.000 1.144 585 Y CA 1.414 59.455 58.100 -0.098 0.000 1.321 585 Y CB -0.253 38.141 38.460 -0.111 0.000 0.982 585 Y HN 0.379 nan 8.280 nan 0.000 0.558 586 L N -0.488 120.413 121.223 -0.538 0.000 2.316 586 L HA 0.058 4.398 4.340 0.000 0.000 0.207 586 L C 2.213 179.017 176.870 -0.110 0.000 1.070 586 L CA 0.351 54.917 54.840 -0.456 0.000 0.820 586 L CB -0.063 41.701 42.059 -0.493 0.000 0.992 586 L HN 0.252 nan 8.230 nan 0.000 0.466 587 I N -0.958 119.610 120.570 -0.003 0.000 2.353 587 I HA -0.240 3.930 4.170 0.000 0.000 0.248 587 I C 2.742 178.881 176.117 0.037 0.000 1.119 587 I CA 1.040 62.389 61.300 0.082 0.000 1.417 587 I CB -0.126 37.969 38.000 0.158 0.000 1.078 587 I HN 0.209 nan 8.210 nan 0.000 0.421 588 S N 2.528 118.239 115.700 0.017 0.000 2.368 588 S HA -0.177 4.293 4.470 0.000 0.000 0.225 588 S C 1.427 176.041 174.600 0.024 0.000 1.030 588 S CA 1.984 60.197 58.200 0.021 0.000 0.999 588 S CB -0.447 62.770 63.200 0.028 0.000 0.844 588 S HN 0.587 nan 8.310 nan 0.000 0.459 589 N N 1.003 119.714 118.700 0.018 0.000 2.322 589 N HA 0.388 5.128 4.740 0.000 0.000 0.216 589 N C 0.377 175.901 175.510 0.024 0.000 1.144 589 N CA 0.574 53.639 53.050 0.026 0.000 0.830 589 N CB 0.154 38.663 38.487 0.038 0.000 1.034 589 N HN 0.403 nan 8.380 nan 0.000 0.484 590 A N -0.358 122.476 122.820 0.025 0.000 2.358 590 A HA 0.326 4.646 4.320 0.000 0.000 0.223 590 A C 0.347 177.960 177.584 0.047 0.000 1.218 590 A CA -0.373 51.686 52.037 0.036 0.000 0.942 590 A CB 0.288 19.302 19.000 0.025 0.000 1.005 590 A HN 0.261 nan 8.150 nan 0.000 0.514 591 L N 1.862 123.109 121.223 0.040 0.000 2.369 591 L HA 0.177 4.518 4.340 0.000 0.000 0.279 591 L C -0.801 176.096 176.870 0.046 0.000 1.108 591 L CA -0.352 54.513 54.840 0.041 0.000 0.852 591 L CB 0.746 42.825 42.059 0.033 0.000 1.169 591 L HN 0.149 nan 8.230 nan 0.000 0.452 592 D N 4.735 125.167 120.400 0.053 0.000 2.313 592 D HA 0.204 4.844 4.640 0.000 0.000 0.239 592 D C 0.291 176.641 176.300 0.082 0.000 1.142 592 D CA -0.065 53.964 54.000 0.048 0.000 0.847 592 D CB 1.144 41.963 40.800 0.031 0.000 1.082 592 D HN 0.366 nan 8.370 nan 0.000 0.480 593 L N 2.409 123.677 121.223 0.076 0.000 2.928 593 L HA 0.191 4.531 4.340 0.000 0.000 0.246 593 L C 0.598 177.482 176.870 0.024 0.000 1.239 593 L CA -0.297 54.629 54.840 0.144 0.000 1.035 593 L CB 0.162 42.291 42.059 0.117 0.000 1.360 593 L HN 0.159 nan 8.230 nan 0.000 0.529 594 S N 0.788 116.450 115.700 -0.064 0.000 2.544 594 S HA 0.245 4.715 4.470 0.000 0.000 0.290 594 S C 1.241 175.648 174.600 -0.322 0.000 1.276 594 S CA 0.759 58.876 58.200 -0.138 0.000 1.075 594 S CB 0.651 63.781 63.200 -0.117 0.000 0.849 594 S HN 0.735 nan 8.310 nan 0.000 0.494 595 G N 2.728 111.365 108.800 -0.271 0.000 2.176 595 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 595 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 595 G C 0.009 174.534 174.900 -0.625 0.000 1.024 595 G CA 0.253 45.123 45.100 -0.382 0.000 0.755 595 G HN 0.758 nan 8.290 nan 0.000 0.507 596 Y N 0.254 120.443 120.300 -0.185 0.000 2.563 596 Y HA 0.221 4.772 4.550 0.000 0.000 0.250 596 Y C 1.216 177.092 175.900 -0.040 0.000 1.126 596 Y CA -0.580 57.394 58.100 -0.210 0.000 1.231 596 Y CB 0.254 38.648 38.460 -0.111 0.000 1.288 596 Y HN 0.517 nan 8.280 nan 0.000 0.537 597 E N 1.378 121.626 120.200 0.080 0.000 2.568 597 E HA -0.165 4.185 4.350 0.000 0.000 0.262 597 E C 0.062 176.746 176.600 0.140 0.000 0.961 597 E CA 0.630 57.081 56.400 0.085 0.000 0.945 597 E CB 0.233 29.958 29.700 0.042 0.000 0.924 597 E HN 0.359 nan 8.360 nan 0.000 0.467 598 N N 0.608 119.383 118.700 0.125 0.000 2.828 598 N HA -0.241 4.499 4.740 0.000 0.000 0.248 598 N C -0.202 175.467 175.510 0.265 0.000 1.044 598 N CA 1.544 54.683 53.050 0.149 0.000 0.851 598 N CB -1.050 37.516 38.487 0.132 0.000 1.136 598 N HN 0.622 nan 8.380 nan 0.000 0.572 599 F N -0.121 119.884 119.950 0.091 0.000 2.212 599 F HA 0.480 5.007 4.527 0.000 0.000 0.262 599 F C 0.193 176.018 175.800 0.041 0.000 0.906 599 F CA 1.016 59.083 58.000 0.111 0.000 1.127 599 F CB -0.156 38.974 39.000 0.218 0.000 1.178 599 F HN -0.010 nan 8.300 nan 0.000 0.779 600 A N 2.580 125.250 122.820 -0.249 0.000 2.273 600 A HA 0.614 4.934 4.320 0.000 0.000 0.320 600 A C -1.114 176.388 177.584 -0.137 0.000 1.358 600 A CA -0.408 51.420 52.037 -0.349 0.000 0.910 600 A CB -0.559 18.248 19.000 -0.321 0.000 1.159 600 A HN 0.175 nan 8.150 nan 0.000 0.526 601 I N 2.485 122.971 120.570 -0.141 0.000 2.304 601 I HA 0.202 4.372 4.170 0.000 0.000 0.291 601 I C 0.157 176.234 176.117 -0.067 0.000 1.018 601 I CA -0.984 60.273 61.300 -0.071 0.000 1.260 601 I CB 0.887 38.847 38.000 -0.066 0.000 1.390 601 I HN 0.546 nan 8.210 nan 0.000 0.475 602 D N 5.583 125.963 120.400 -0.033 0.000 2.417 602 D HA 0.032 4.673 4.640 0.000 0.000 0.250 602 D C 0.230 176.521 176.300 -0.015 0.000 1.166 602 D CA 0.451 54.438 54.000 -0.022 0.000 0.881 602 D CB 1.494 42.296 40.800 0.002 0.000 1.164 602 D HN 0.318 nan 8.370 nan 0.000 0.467 603 V N 3.352 123.249 119.914 -0.028 0.000 3.166 603 V HA -0.014 4.106 4.120 0.000 0.000 0.332 603 V C 1.446 177.547 176.094 0.012 0.000 1.434 603 V CA 0.180 62.466 62.300 -0.023 0.000 1.121 603 V CB 0.142 31.898 31.823 -0.112 0.000 1.062 603 V HN 0.562 nan 8.190 nan 0.000 0.489 604 S N 1.200 116.907 115.700 0.011 0.000 2.383 604 S HA -0.091 4.380 4.470 0.000 0.000 0.227 604 S C 1.458 176.077 174.600 0.031 0.000 1.026 604 S CA 1.452 59.660 58.200 0.013 0.000 0.981 604 S CB -0.209 63.000 63.200 0.014 0.000 0.818 604 S HN 0.719 nan 8.310 nan 0.000 0.472 605 N N 0.330 119.057 118.700 0.046 0.000 2.336 605 N HA 0.097 4.837 4.740 0.000 0.000 0.189 605 N C -0.186 175.342 175.510 0.030 0.000 1.113 605 N CA -0.033 53.034 53.050 0.029 0.000 0.858 605 N CB -0.167 38.333 38.487 0.022 0.000 0.970 605 N HN 0.456 nan 8.380 nan 0.000 0.471 606 Y N 3.343 123.606 120.300 -0.062 0.000 2.717 606 Y HA -0.117 4.433 4.550 0.000 0.000 0.330 606 Y C 1.543 177.399 175.900 -0.074 0.000 1.217 606 Y CA -0.073 57.976 58.100 -0.086 0.000 1.506 606 Y CB 0.519 38.909 38.460 -0.117 0.000 1.268 606 Y HN 0.099 nan 8.280 nan 0.000 0.561 607 N N 2.047 120.486 118.700 -0.435 0.000 2.300 607 N HA -0.118 4.622 4.740 0.000 0.000 0.179 607 N C -0.333 175.121 175.510 -0.094 0.000 1.016 607 N CA 0.962 53.883 53.050 -0.214 0.000 0.876 607 N CB -0.078 38.292 38.487 -0.195 0.000 0.979 607 N HN 0.591 nan 8.380 nan 0.000 0.432 608 D N 0.530 120.869 120.400 -0.101 0.000 2.472 608 D HA 0.134 4.774 4.640 0.000 0.000 0.234 608 D C 0.453 176.868 176.300 0.191 0.000 1.088 608 D CA -0.417 53.650 54.000 0.112 0.000 0.882 608 D CB 1.760 42.650 40.800 0.149 0.000 1.037 608 D HN -0.173 nan 8.370 nan 0.000 0.520 609 V N 3.427 123.367 119.914 0.044 0.000 2.594 609 V HA -0.184 3.936 4.120 0.000 0.000 0.253 609 V C 2.053 177.887 176.094 -0.434 0.000 1.069 609 V CA 1.736 63.907 62.300 -0.216 0.000 1.082 609 V CB 0.003 31.660 31.823 -0.277 0.000 0.680 609 V HN 0.480 nan 8.190 nan 0.000 0.469 610 S N -0.561 115.073 115.700 -0.110 0.000 2.402 610 S HA -0.177 4.293 4.470 0.000 0.000 0.229 610 S C 1.770 176.426 174.600 0.094 0.000 1.021 610 S CA 1.432 59.651 58.200 0.031 0.000 0.974 610 S CB -0.194 63.096 63.200 0.149 0.000 0.800 610 S HN 0.714 nan 8.310 nan 0.000 0.484 611 E N 0.883 121.154 120.200 0.118 0.000 2.110 611 E HA -0.085 4.265 4.350 0.000 0.000 0.193 611 E C 1.907 178.481 176.600 -0.044 0.000 0.988 611 E CA 0.802 57.255 56.400 0.089 0.000 0.804 611 E CB -0.222 29.578 29.700 0.167 0.000 0.745 611 E HN 0.438 nan 8.360 nan 0.000 0.458 612 L N -0.039 121.091 121.223 -0.155 0.000 2.027 612 L HA -0.168 4.172 4.340 0.000 0.000 0.206 612 L C 2.275 179.171 176.870 0.044 0.000 1.074 612 L CA 0.819 55.532 54.840 -0.211 0.000 0.745 612 L CB -0.496 41.357 42.059 -0.343 0.000 0.898 612 L HN 0.103 nan 8.230 nan 0.000 0.433 613 F N 0.488 120.504 119.950 0.110 0.000 2.091 613 F HA -0.254 4.273 4.527 0.000 0.000 0.299 613 F C 2.431 178.319 175.800 0.147 0.000 1.103 613 F CA 1.149 59.287 58.000 0.230 0.000 1.228 613 F CB -1.207 37.949 39.000 0.260 0.000 0.984 613 F HN -0.038 nan 8.300 nan 0.000 0.477 614 L N 0.114 121.494 121.223 0.262 0.000 2.079 614 L HA -0.191 4.149 4.340 0.000 0.000 0.210 614 L C 1.982 178.916 176.870 0.105 0.000 1.081 614 L CA 1.367 56.299 54.840 0.153 0.000 0.752 614 L CB -0.670 41.465 42.059 0.128 0.000 0.896 614 L HN 0.231 nan 8.230 nan 0.000 0.433 615 I N -4.643 115.974 120.570 0.078 0.000 3.858 615 I HA 0.176 4.346 4.170 0.000 0.000 0.325 615 I C 0.184 176.353 176.117 0.087 0.000 1.403 615 I CA -0.089 61.238 61.300 0.045 0.000 1.169 615 I CB 0.158 38.145 38.000 -0.022 0.000 1.077 615 I HN -0.093 nan 8.210 nan 0.000 0.403 616 S N 1.259 117.066 115.700 0.178 0.000 2.438 616 S HA 0.243 4.713 4.470 0.000 0.000 0.316 616 S C 0.160 174.916 174.600 0.261 0.000 1.084 616 S CA -0.451 57.884 58.200 0.226 0.000 1.107 616 S CB 1.509 64.905 63.200 0.328 0.000 0.981 616 S HN 0.338 nan 8.310 nan 0.000 0.466 617 D N 1.344 121.859 120.400 0.193 0.000 2.348 617 D HA 0.075 4.715 4.640 0.000 0.000 0.216 617 D C 0.658 177.099 176.300 0.234 0.000 0.970 617 D CA 0.558 54.673 54.000 0.193 0.000 0.889 617 D CB 0.083 40.990 40.800 0.178 0.000 0.912 617 D HN 0.635 nan 8.370 nan 0.000 0.524 618 C N -1.743 117.689 119.300 0.221 0.000 3.249 618 C HA 0.531 4.991 4.460 0.000 0.000 0.358 618 C C -1.765 173.147 174.990 -0.130 0.000 1.187 618 C CA -1.498 57.606 59.018 0.144 0.000 1.170 618 C CB 0.526 28.365 27.740 0.166 0.000 1.478 618 C HN 0.086 nan 8.230 nan 0.000 0.508 619 L N 2.856 123.815 121.223 -0.441 0.000 2.341 619 L HA 0.750 5.090 4.340 0.000 0.000 0.278 619 L C -0.904 175.740 176.870 -0.377 0.000 1.005 619 L CA -0.663 53.820 54.840 -0.595 0.000 0.818 619 L CB 1.446 42.743 42.059 -1.270 0.000 1.259 619 L HN 0.904 nan 8.230 nan 0.000 0.418 620 I N 4.655 125.087 120.570 -0.230 0.000 2.355 620 I HA 0.360 4.530 4.170 0.000 0.000 0.288 620 I C 0.185 176.279 176.117 -0.039 0.000 0.999 620 I CA -0.075 61.135 61.300 -0.150 0.000 1.163 620 I CB 1.951 39.888 38.000 -0.106 0.000 1.316 620 I HN 0.620 nan 8.210 nan 0.000 0.454 621 T N 2.871 117.298 114.554 -0.211 0.000 2.626 621 T HA 0.466 4.816 4.350 0.000 0.000 0.279 621 T C -0.630 174.040 174.700 -0.049 0.000 0.983 621 T CA -0.162 61.871 62.100 -0.110 0.000 1.059 621 T CB 1.755 70.515 68.868 -0.179 0.000 1.396 621 T HN 0.730 nan 8.240 nan 0.000 0.519 622 D N -0.911 119.418 120.400 -0.118 0.000 2.912 622 D HA 0.188 4.828 4.640 0.000 0.000 0.170 622 D C -0.705 175.431 176.300 -0.273 0.000 1.484 622 D CA 0.117 53.914 54.000 -0.337 0.000 1.542 622 D CB 0.097 40.319 40.800 -0.963 0.000 1.344 622 D HN 0.571 nan 8.370 nan 0.000 0.222 623 Y N 0.545 120.865 120.300 0.034 0.000 2.915 623 Y HA 0.708 5.258 4.550 0.000 0.000 0.350 623 Y C -0.151 175.748 175.900 -0.001 0.000 1.061 623 Y CA -1.024 57.059 58.100 -0.028 0.000 1.179 623 Y CB 1.276 39.668 38.460 -0.113 0.000 1.180 623 Y HN 0.074 nan 8.280 nan 0.000 0.605 624 S N 0.545 116.305 115.700 0.101 0.000 2.569 624 S HA 0.326 4.796 4.470 0.000 0.000 0.280 624 S C 0.720 175.375 174.600 0.092 0.000 1.111 624 S CA -0.274 57.990 58.200 0.107 0.000 0.887 624 S CB 1.464 64.710 63.200 0.075 0.000 1.095 624 S HN 0.529 nan 8.310 nan 0.000 0.476 625 S N 2.381 118.202 115.700 0.201 0.000 2.603 625 S HA -0.013 4.457 4.470 0.000 0.000 0.220 625 S C 1.620 176.391 174.600 0.285 0.000 0.967 625 S CA 0.700 59.105 58.200 0.341 0.000 0.920 625 S CB -0.854 62.613 63.200 0.445 0.000 0.773 625 S HN 1.035 nan 8.310 nan 0.000 0.529 626 V N 0.702 120.724 119.914 0.181 0.000 2.667 626 V HA -0.085 4.035 4.120 0.000 0.000 0.252 626 V C 2.602 178.708 176.094 0.020 0.000 1.065 626 V CA 1.432 63.844 62.300 0.186 0.000 1.083 626 V CB -1.491 30.498 31.823 0.276 0.000 0.692 626 V HN 0.730 nan 8.190 nan 0.000 0.468 627 M N -0.859 118.689 119.600 -0.087 0.000 2.267 627 M HA -0.104 4.376 4.480 0.000 0.000 0.263 627 M C 2.026 178.330 176.300 0.006 0.000 1.063 627 M CA 2.106 57.317 55.300 -0.148 0.000 1.090 627 M CB -0.829 31.672 32.600 -0.165 0.000 1.392 627 M HN 0.298 nan 8.290 nan 0.000 0.422 628 F N 2.181 122.256 119.950 0.208 0.000 2.128 628 F HA -0.096 4.431 4.527 0.000 0.000 0.295 628 F C 2.252 178.167 175.800 0.192 0.000 1.100 628 F CA 1.434 59.553 58.000 0.199 0.000 1.260 628 F CB -0.951 38.084 39.000 0.058 0.000 1.009 628 F HN 0.249 nan 8.300 nan 0.000 0.476 629 D N -0.956 119.641 120.400 0.328 0.000 2.097 629 D HA -0.259 4.381 4.640 0.000 0.000 0.195 629 D C 2.046 178.388 176.300 0.070 0.000 0.989 629 D CA 1.403 55.542 54.000 0.232 0.000 0.827 629 D CB -1.009 39.965 40.800 0.290 0.000 0.966 629 D HN 0.346 nan 8.370 nan 0.000 0.456 630 Y N 1.916 122.014 120.300 -0.336 0.000 2.569 630 Y HA -0.043 4.507 4.550 0.000 0.000 0.293 630 Y C 2.227 178.074 175.900 -0.088 0.000 1.144 630 Y CA 1.167 58.983 58.100 -0.473 0.000 1.321 630 Y CB -0.191 37.797 38.460 -0.787 0.000 0.982 630 Y HN -0.069 nan 8.280 nan 0.000 0.558 631 G N 0.409 109.334 108.800 0.209 0.000 2.408 631 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 631 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 631 G C 1.643 176.726 174.900 0.306 0.000 1.150 631 G CA 1.048 46.368 45.100 0.367 0.000 0.776 631 G HN 0.509 nan 8.290 nan 0.000 0.542 632 I N 0.420 121.131 120.570 0.235 0.000 2.300 632 I HA -0.219 3.951 4.170 0.000 0.000 0.252 632 I C 2.253 178.481 176.117 0.186 0.000 1.119 632 I CA 0.914 62.381 61.300 0.278 0.000 1.384 632 I CB -0.112 37.989 38.000 0.169 0.000 1.062 632 I HN 0.136 nan 8.210 nan 0.000 0.426 633 L N -0.021 121.175 121.223 -0.045 0.000 2.591 633 L HA 0.028 4.368 4.340 0.000 0.000 0.228 633 L C 1.069 177.867 176.870 -0.121 0.000 1.133 633 L CA 0.270 55.026 54.840 -0.139 0.000 0.880 633 L CB -0.275 41.581 42.059 -0.338 0.000 1.033 633 L HN 0.164 nan 8.230 nan 0.000 0.450 634 K N -0.253 120.123 120.400 -0.040 0.000 3.193 634 K HA -0.226 4.094 4.320 0.000 0.000 0.294 634 K C 0.337 176.932 176.600 -0.008 0.000 1.185 634 K CA 0.582 56.866 56.287 -0.006 0.000 0.866 634 K CB -0.920 31.522 32.500 -0.097 0.000 1.227 634 K HN 0.237 nan 8.250 nan 0.000 0.467 635 R N 0.462 120.939 120.500 -0.038 0.000 2.649 635 R HA 0.239 4.579 4.340 0.000 0.000 0.270 635 R C -2.335 174.048 176.300 0.138 0.000 1.105 635 R CA -1.544 54.594 56.100 0.064 0.000 1.193 635 R CB 0.172 30.529 30.300 0.096 0.000 1.120 635 R HN -0.118 nan 8.270 nan 0.000 0.561 636 P HA 0.116 nan 4.420 nan 0.000 0.275 636 P C -1.349 175.909 177.300 -0.071 0.000 1.228 636 P CA -0.192 62.893 63.100 -0.025 0.000 0.786 636 P CB 0.812 32.511 31.700 -0.002 0.000 0.927 637 Q N 1.211 120.815 119.800 -0.327 0.000 2.372 637 Q HA 0.584 4.924 4.340 0.000 0.000 0.273 637 Q C -1.169 174.421 176.000 -0.684 0.000 1.078 637 Q CA -0.454 55.077 55.803 -0.454 0.000 0.806 637 Q CB 1.951 30.360 28.738 -0.548 0.000 1.332 637 Q HN 0.360 nan 8.270 nan 0.000 0.435 638 F N 1.128 120.712 119.950 -0.610 0.000 2.508 638 F HA 0.535 5.062 4.527 0.000 0.000 0.325 638 F C -0.571 174.884 175.800 -0.574 0.000 1.090 638 F CA -0.849 56.923 58.000 -0.380 0.000 0.945 638 F CB 1.270 40.121 39.000 -0.247 0.000 1.156 638 F HN 0.420 nan 8.300 nan 0.000 0.463 639 F N 3.271 123.298 119.950 0.127 0.000 2.359 639 F HA 0.250 4.777 4.527 0.000 0.000 0.370 639 F C -0.236 175.701 175.800 0.228 0.000 1.077 639 F CA -0.695 57.363 58.000 0.097 0.000 1.136 639 F CB 0.690 39.676 39.000 -0.023 0.000 1.387 639 F HN 0.393 nan 8.300 nan 0.000 0.468 640 F N 3.482 123.513 119.950 0.135 0.000 2.651 640 F HA 0.444 4.971 4.527 0.000 0.000 0.347 640 F C 0.649 176.491 175.800 0.071 0.000 1.284 640 F CA -0.622 57.456 58.000 0.130 0.000 1.175 640 F CB 0.127 39.156 39.000 0.048 0.000 1.542 640 F HN 0.506 nan 8.300 nan 0.000 0.661 641 A N 5.923 128.741 122.820 -0.003 0.000 3.202 641 A HA 0.086 4.406 4.320 0.000 0.000 0.258 641 A C 0.911 178.303 177.584 -0.320 0.000 1.572 641 A CA -0.586 51.309 52.037 -0.237 0.000 1.241 641 A CB -1.247 17.819 19.000 0.110 0.000 1.127 641 A HN 0.970 nan 8.150 nan 0.000 0.648 642 Y N 0.038 119.987 120.300 -0.586 0.000 2.241 642 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 642 Y C 1.130 176.935 175.900 -0.159 0.000 1.166 642 Y CA 1.286 59.130 58.100 -0.428 0.000 1.203 642 Y CB -0.504 37.542 38.460 -0.689 0.000 0.977 642 Y HN 0.517 nan 8.280 nan 0.000 0.529 643 D N 0.202 120.347 120.400 -0.426 0.000 2.491 643 D HA 0.015 4.655 4.640 0.000 0.000 0.228 643 D C 1.373 177.608 176.300 -0.108 0.000 1.183 643 D CA -0.250 53.653 54.000 -0.160 0.000 0.827 643 D CB -0.955 39.741 40.800 -0.174 0.000 0.989 643 D HN 0.598 nan 8.370 nan 0.000 0.494 644 I N 0.308 120.836 120.570 -0.070 0.000 2.530 644 I HA -0.308 3.862 4.170 0.000 0.000 0.257 644 I C 0.589 176.684 176.117 -0.035 0.000 1.179 644 I CA 1.358 62.629 61.300 -0.048 0.000 1.440 644 I CB 0.206 38.226 38.000 0.033 0.000 1.087 644 I HN -0.131 nan 8.210 nan 0.000 0.440 645 D N 0.946 121.344 120.400 -0.004 0.000 2.084 645 D HA -0.222 4.418 4.640 0.000 0.000 0.194 645 D C 2.082 178.385 176.300 0.005 0.000 0.990 645 D CA 1.443 55.446 54.000 0.004 0.000 0.826 645 D CB -0.115 40.696 40.800 0.019 0.000 0.971 645 D HN 0.299 nan 8.370 nan 0.000 0.453 646 K N -0.323 120.094 120.400 0.029 0.000 2.152 646 K HA -0.146 4.174 4.320 0.000 0.000 0.206 646 K C 0.372 176.998 176.600 0.043 0.000 1.048 646 K CA 0.694 57.007 56.287 0.042 0.000 0.933 646 K CB -0.208 32.338 32.500 0.077 0.000 0.721 646 K HN 0.226 nan 8.250 nan 0.000 0.447 647 Y N 2.149 122.327 120.300 -0.203 0.000 2.724 647 Y HA -0.044 4.506 4.550 0.000 0.000 0.354 647 Y C -0.030 175.694 175.900 -0.292 0.000 1.270 647 Y CA -0.188 57.731 58.100 -0.301 0.000 1.902 647 Y CB -0.881 37.283 38.460 -0.494 0.000 1.981 647 Y HN 0.185 nan 8.280 nan 0.000 0.428 648 D N -0.692 119.626 120.400 -0.136 0.000 2.603 648 D HA -0.304 4.336 4.640 0.000 0.000 0.180 648 D C 1.199 177.433 176.300 -0.111 0.000 0.972 648 D CA 1.346 55.255 54.000 -0.153 0.000 1.022 648 D CB -0.487 40.180 40.800 -0.221 0.000 1.079 648 D HN 0.597 nan 8.370 nan 0.000 0.455 649 K N -2.643 117.706 120.400 -0.086 0.000 9.671 649 K HA -0.223 4.097 4.320 0.000 0.000 0.509 649 K C 0.896 177.458 176.600 -0.063 0.000 0.371 649 K CA 1.984 58.236 56.287 -0.059 0.000 1.956 649 K CB -1.669 30.803 32.500 -0.047 0.000 0.711 649 K HN 0.282 nan 8.250 nan 0.000 1.081 650 G N 1.903 110.656 108.800 -0.077 0.000 4.465 650 G HA2 0.509 4.470 3.960 0.000 0.000 0.330 650 G HA3 0.509 4.470 3.960 0.000 0.000 0.330 650 G C -0.455 174.379 174.900 -0.110 0.000 1.475 650 G CA -0.426 44.632 45.100 -0.071 0.000 0.955 650 G HN 0.267 nan 8.290 nan 0.000 0.516 651 L N -0.734 120.376 121.223 -0.188 0.000 2.290 651 L HA 0.623 4.963 4.340 0.000 0.000 0.284 651 L C 0.553 177.271 176.870 -0.254 0.000 1.078 651 L CA -0.953 53.725 54.840 -0.269 0.000 0.815 651 L CB 1.021 42.820 42.059 -0.433 0.000 1.162 651 L HN 0.199 nan 8.230 nan 0.000 0.435 652 R N 3.196 123.591 120.500 -0.175 0.000 2.426 652 R HA 0.164 4.504 4.340 0.000 0.000 0.263 652 R C 1.506 177.723 176.300 -0.138 0.000 0.961 652 R CA 0.384 56.422 56.100 -0.102 0.000 1.086 652 R CB 0.432 30.698 30.300 -0.056 0.000 1.186 652 R HN 1.010 nan 8.270 nan 0.000 0.537 653 G N 0.599 109.248 108.800 -0.251 0.000 2.776 653 G HA2 -0.093 3.867 3.960 0.000 0.000 0.209 653 G HA3 -0.093 3.867 3.960 0.000 0.000 0.209 653 G C -0.080 174.818 174.900 -0.003 0.000 1.145 653 G CA 0.276 45.243 45.100 -0.223 0.000 0.791 653 G HN 0.054 nan 8.290 nan 0.000 0.530 654 F N -1.000 118.889 119.950 -0.101 0.000 2.482 654 F HA 0.483 5.010 4.527 0.000 0.000 0.331 654 F C 0.661 176.476 175.800 0.025 0.000 1.115 654 F CA -2.587 55.405 58.000 -0.014 0.000 0.955 654 F CB 1.348 40.414 39.000 0.110 0.000 1.136 654 F HN -0.037 nan 8.300 nan 0.000 0.452 655 Y N 0.979 121.495 120.300 0.359 0.000 2.315 655 Y HA -0.173 4.378 4.550 0.000 0.000 0.288 655 Y C 1.081 177.211 175.900 0.383 0.000 1.154 655 Y CA 0.974 59.239 58.100 0.274 0.000 1.229 655 Y CB -0.488 38.075 38.460 0.171 0.000 0.980 655 Y HN 0.460 nan 8.280 nan 0.000 0.540 656 M N -1.811 118.139 119.600 0.584 0.000 2.706 656 M HA 0.389 4.869 4.480 0.000 0.000 0.304 656 M C -0.255 176.273 176.300 0.379 0.000 1.217 656 M CA -1.018 54.562 55.300 0.467 0.000 0.922 656 M CB 0.699 33.553 32.600 0.423 0.000 1.637 656 M HN -0.268 nan 8.290 nan 0.000 0.492 657 N N 0.790 119.662 118.700 0.287 0.000 2.739 657 N HA 0.053 4.793 4.740 0.000 0.000 0.266 657 N C -0.033 175.624 175.510 0.245 0.000 1.168 657 N CA 0.005 53.195 53.050 0.232 0.000 1.055 657 N CB -0.410 38.171 38.487 0.157 0.000 1.393 657 N HN 0.803 nan 8.380 nan 0.000 0.514 658 Y N 2.850 123.268 120.300 0.197 0.000 2.241 658 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 658 Y C 1.802 177.732 175.900 0.051 0.000 1.166 658 Y CA 1.618 59.812 58.100 0.156 0.000 1.203 658 Y CB 0.125 38.788 38.460 0.339 0.000 0.977 658 Y HN 0.498 nan 8.280 nan 0.000 0.529 659 M N -0.275 119.455 119.600 0.216 0.000 2.630 659 M HA -0.055 4.425 4.480 0.000 0.000 0.254 659 M C 1.547 177.853 176.300 0.010 0.000 1.092 659 M CA 1.424 56.793 55.300 0.115 0.000 1.087 659 M CB -0.033 32.638 32.600 0.119 0.000 1.453 659 M HN 0.401 nan 8.290 nan 0.000 0.509 660 E N -0.865 119.335 120.200 0.001 0.000 2.713 660 E HA 0.014 4.364 4.350 0.000 0.000 0.201 660 E C -0.372 176.222 176.600 -0.009 0.000 0.935 660 E CA 0.423 56.825 56.400 0.002 0.000 1.273 660 E CB 0.444 30.167 29.700 0.038 0.000 1.221 660 E HN 0.406 nan 8.360 nan 0.000 0.547 661 D N 2.415 122.829 120.400 0.023 0.000 2.973 661 D HA 0.182 4.822 4.640 0.000 0.000 0.263 661 D C 0.091 176.442 176.300 0.085 0.000 1.266 661 D CA -0.275 53.774 54.000 0.081 0.000 0.975 661 D CB -0.129 40.759 40.800 0.147 0.000 1.032 661 D HN 0.210 nan 8.370 nan 0.000 0.510 662 L N -3.635 117.510 121.223 -0.130 0.000 2.309 662 L HA 0.747 5.087 4.340 0.000 0.000 0.261 662 L C -2.341 174.320 176.870 -0.348 0.000 1.021 662 L CA -2.629 51.995 54.840 -0.360 0.000 0.823 662 L CB 2.129 43.650 42.059 -0.897 0.000 1.366 662 L HN -0.361 nan 8.230 nan 0.000 0.423 663 P HA 0.246 nan 4.420 nan 0.000 0.255 663 P C 0.120 177.272 177.300 -0.247 0.000 1.357 663 P CA 0.167 63.095 63.100 -0.286 0.000 0.839 663 P CB 0.299 31.700 31.700 -0.499 0.000 1.356 664 G N -0.446 108.192 108.800 -0.270 0.000 2.554 664 G HA2 0.499 4.459 3.960 0.000 0.000 0.306 664 G HA3 0.499 4.459 3.960 0.000 0.000 0.306 664 G C -3.469 171.233 174.900 -0.330 0.000 1.320 664 G CA -1.170 43.572 45.100 -0.597 0.000 0.800 664 G HN -0.328 nan 8.290 nan 0.000 0.481 665 P HA 0.467 nan 4.420 nan 0.000 0.278 665 P C -0.409 176.954 177.300 0.106 0.000 1.238 665 P CA -0.387 62.705 63.100 -0.013 0.000 0.794 665 P CB 1.069 32.847 31.700 0.130 0.000 0.955 666 I N 2.896 123.473 120.570 0.012 0.000 2.287 666 I HA 0.222 4.392 4.170 0.000 0.000 0.290 666 I C -0.224 175.916 176.117 0.039 0.000 1.069 666 I CA -0.586 60.776 61.300 0.104 0.000 1.237 666 I CB -0.188 37.855 38.000 0.071 0.000 1.418 666 I HN 0.280 nan 8.210 nan 0.000 0.481 667 Y N 3.816 124.259 120.300 0.239 0.000 2.313 667 Y HA 0.131 4.681 4.550 0.000 0.000 0.332 667 Y C 1.734 177.836 175.900 0.336 0.000 1.071 667 Y CA -0.261 57.990 58.100 0.251 0.000 1.169 667 Y CB 1.448 40.032 38.460 0.208 0.000 1.192 667 Y HN 0.571 nan 8.280 nan 0.000 0.487 668 T N -1.916 112.857 114.554 0.365 0.000 3.069 668 T HA 0.096 4.446 4.350 0.000 0.000 0.252 668 T C 0.032 174.986 174.700 0.424 0.000 1.053 668 T CA -0.161 62.127 62.100 0.313 0.000 0.964 668 T CB 0.131 69.105 68.868 0.176 0.000 1.005 668 T HN 0.594 nan 8.240 nan 0.000 0.532 669 E N 1.726 122.208 120.200 0.470 0.000 2.314 669 E HA 0.316 4.666 4.350 0.000 0.000 0.272 669 E C -3.007 173.622 176.600 0.048 0.000 0.884 669 E CA -2.183 54.410 56.400 0.322 0.000 0.753 669 E CB 2.533 32.382 29.700 0.248 0.000 1.213 669 E HN -0.045 nan 8.360 nan 0.000 0.432 670 P HA 0.174 nan 4.420 nan 0.000 0.256 670 P C 0.016 176.812 177.300 -0.840 0.000 1.384 670 P CA 0.164 62.653 63.100 -1.018 0.000 0.879 670 P CB -0.255 30.680 31.700 -1.275 0.000 1.403 671 Y N -0.325 119.880 120.300 -0.158 0.000 2.464 671 Y HA 0.259 4.809 4.550 0.000 0.000 0.288 671 Y C 2.722 178.546 175.900 -0.126 0.000 1.133 671 Y CA 0.977 59.001 58.100 -0.127 0.000 1.223 671 Y CB -1.365 37.069 38.460 -0.044 0.000 1.187 671 Y HN -0.039 nan 8.280 nan 0.000 0.539 672 G N 0.675 109.533 108.800 0.096 0.000 2.440 672 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 672 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 672 G C 1.778 176.444 174.900 -0.390 0.000 1.154 672 G CA 0.939 46.087 45.100 0.080 0.000 0.767 672 G HN 0.329 nan 8.290 nan 0.000 0.552 673 L N 0.558 121.296 121.223 -0.808 0.000 1.956 673 L HA -0.175 4.165 4.340 0.000 0.000 0.216 673 L C 3.367 179.834 176.870 -0.672 0.000 1.073 673 L CA 1.918 56.126 54.840 -1.054 0.000 0.762 673 L CB -0.581 40.934 42.059 -0.906 0.000 0.889 673 L HN 0.335 nan 8.230 nan 0.000 0.433 674 A N -0.140 122.374 122.820 -0.510 0.000 1.896 674 A HA -0.310 4.010 4.320 0.000 0.000 0.220 674 A C 2.221 179.632 177.584 -0.288 0.000 1.206 674 A CA 2.350 54.160 52.037 -0.379 0.000 0.647 674 A CB -0.656 18.207 19.000 -0.227 0.000 0.828 674 A HN 0.422 nan 8.150 nan 0.000 0.455 675 K N -0.717 119.569 120.400 -0.190 0.000 1.987 675 K HA -0.231 4.089 4.320 0.000 0.000 0.216 675 K C 1.939 178.481 176.600 -0.098 0.000 1.051 675 K CA 1.954 58.180 56.287 -0.101 0.000 0.942 675 K CB -0.747 31.735 32.500 -0.031 0.000 0.722 675 K HN 0.660 nan 8.250 nan 0.000 0.444 676 E N 0.719 120.859 120.200 -0.099 0.000 2.147 676 E HA -0.190 4.160 4.350 0.000 0.000 0.199 676 E C 1.726 178.293 176.600 -0.054 0.000 1.005 676 E CA 0.898 57.302 56.400 0.007 0.000 0.810 676 E CB -0.161 29.606 29.700 0.112 0.000 0.736 676 E HN 0.042 nan 8.360 nan 0.000 0.460 677 L N 0.267 121.305 121.223 -0.308 0.000 2.551 677 L HA -0.013 4.327 4.340 0.000 0.000 0.228 677 L C 1.697 178.368 176.870 -0.331 0.000 1.153 677 L CA 1.322 55.877 54.840 -0.476 0.000 0.851 677 L CB -0.293 41.313 42.059 -0.755 0.000 0.959 677 L HN -0.011 nan 8.230 nan 0.000 0.451 678 K N -0.214 120.094 120.400 -0.153 0.000 2.001 678 K HA -0.070 4.250 4.320 0.000 0.000 0.208 678 K C 0.815 177.476 176.600 0.101 0.000 1.048 678 K CA 0.848 57.128 56.287 -0.011 0.000 0.932 678 K CB -0.027 32.470 32.500 -0.004 0.000 0.715 678 K HN 0.140 nan 8.250 nan 0.000 0.437 679 N N 0.942 119.689 118.700 0.079 0.000 2.678 679 N HA 0.086 4.826 4.740 0.000 0.000 0.231 679 N C 0.202 175.794 175.510 0.137 0.000 1.038 679 N CA 0.053 53.169 53.050 0.109 0.000 0.932 679 N CB 0.314 38.852 38.487 0.084 0.000 1.176 679 N HN 0.101 nan 8.380 nan 0.000 0.511 680 L N 1.138 122.464 121.223 0.171 0.000 2.141 680 L HA -0.067 4.274 4.340 0.000 0.000 0.209 680 L C 0.916 177.880 176.870 0.156 0.000 1.094 680 L CA 0.996 55.949 54.840 0.189 0.000 0.763 680 L CB 0.039 42.231 42.059 0.222 0.000 0.908 680 L HN 0.527 nan 8.230 nan 0.000 0.437 681 D N -0.230 120.243 120.400 0.122 0.000 2.224 681 D HA -0.189 4.451 4.640 0.000 0.000 0.205 681 D C 1.965 178.322 176.300 0.094 0.000 0.965 681 D CA 0.807 54.864 54.000 0.096 0.000 0.852 681 D CB 0.188 41.031 40.800 0.072 0.000 0.947 681 D HN 0.292 nan 8.370 nan 0.000 0.494 682 K N 1.242 121.703 120.400 0.103 0.000 2.097 682 K HA -0.087 4.233 4.320 0.000 0.000 0.205 682 K C 2.051 178.733 176.600 0.136 0.000 1.050 682 K CA 0.581 56.927 56.287 0.100 0.000 0.938 682 K CB 0.216 32.773 32.500 0.095 0.000 0.718 682 K HN -0.102 nan 8.250 nan 0.000 0.442 683 V N 1.201 121.223 119.914 0.180 0.000 2.307 683 V HA -0.243 3.877 4.120 0.000 0.000 0.245 683 V C 2.479 178.714 176.094 0.235 0.000 1.045 683 V CA 2.050 64.492 62.300 0.237 0.000 1.024 683 V CB -0.650 31.286 31.823 0.188 0.000 0.651 683 V HN 0.420 nan 8.190 nan 0.000 0.449 684 Q N 0.176 120.066 119.800 0.151 0.000 2.077 684 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 684 Q C 2.260 178.326 176.000 0.110 0.000 0.989 684 Q CA 2.288 58.162 55.803 0.119 0.000 0.853 684 Q CB -0.270 28.523 28.738 0.092 0.000 0.907 684 Q HN 0.709 nan 8.270 nan 0.000 0.418 685 Q N -0.575 119.276 119.800 0.086 0.000 2.083 685 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 685 Q C 2.166 178.176 176.000 0.016 0.000 0.969 685 Q CA 1.333 57.164 55.803 0.047 0.000 0.838 685 Q CB -0.143 28.615 28.738 0.032 0.000 0.900 685 Q HN 0.519 nan 8.270 nan 0.000 0.436 686 Q N -0.273 119.532 119.800 0.008 0.000 2.181 686 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 686 Q C 0.533 176.310 176.000 -0.371 0.000 0.980 686 Q CA 1.452 57.147 55.803 -0.180 0.000 0.862 686 Q CB 0.193 28.813 28.738 -0.198 0.000 0.905 686 Q HN 0.457 nan 8.270 nan 0.000 0.429 687 Y N -1.844 118.444 120.300 -0.019 0.000 2.500 687 Y HA 0.132 4.682 4.550 0.000 0.000 0.246 687 Y C 1.556 177.451 175.900 -0.007 0.000 1.146 687 Y CA -0.184 57.901 58.100 -0.026 0.000 1.230 687 Y CB 0.355 38.778 38.460 -0.062 0.000 1.214 687 Y HN 0.067 nan 8.280 nan 0.000 0.526 688 Q N 1.288 121.153 119.800 0.109 0.000 2.376 688 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 688 Q C 1.490 177.529 176.000 0.064 0.000 0.986 688 Q CA 1.659 57.506 55.803 0.075 0.000 0.886 688 Q CB 0.038 28.802 28.738 0.044 0.000 0.927 688 Q HN 0.405 nan 8.270 nan 0.000 0.457 689 E N 0.040 120.273 120.200 0.054 0.000 2.012 689 E HA -0.102 4.248 4.350 0.000 0.000 0.192 689 E C 1.766 178.422 176.600 0.094 0.000 0.977 689 E CA 0.826 57.257 56.400 0.051 0.000 0.832 689 E CB -0.236 29.473 29.700 0.016 0.000 0.790 689 E HN 0.313 nan 8.360 nan 0.000 0.466 690 K N 0.549 121.015 120.400 0.110 0.000 2.173 690 K HA -0.157 4.163 4.320 0.000 0.000 0.207 690 K C 2.199 178.911 176.600 0.187 0.000 1.046 690 K CA 0.972 57.350 56.287 0.151 0.000 0.929 690 K CB -0.210 32.403 32.500 0.189 0.000 0.720 690 K HN 0.145 nan 8.250 nan 0.000 0.453 691 I N 0.761 121.433 120.570 0.170 0.000 2.286 691 I HA -0.240 3.930 4.170 0.000 0.000 0.245 691 I C 1.671 177.934 176.117 0.244 0.000 1.104 691 I CA 1.045 62.450 61.300 0.175 0.000 1.397 691 I CB -0.127 37.943 38.000 0.116 0.000 1.072 691 I HN 0.117 nan 8.210 nan 0.000 0.417 692 D N 1.074 121.577 120.400 0.173 0.000 2.144 692 D HA -0.105 4.535 4.640 0.000 0.000 0.200 692 D C 2.244 178.679 176.300 0.224 0.000 0.978 692 D CA 1.411 55.511 54.000 0.165 0.000 0.833 692 D CB -0.101 40.747 40.800 0.080 0.000 0.961 692 D HN 0.298 nan 8.370 nan 0.000 0.470 693 A N 0.321 123.256 122.820 0.192 0.000 1.933 693 A HA -0.169 4.151 4.320 0.000 0.000 0.218 693 A C 2.063 179.766 177.584 0.199 0.000 1.175 693 A CA 0.901 53.033 52.037 0.157 0.000 0.628 693 A CB -0.903 18.175 19.000 0.129 0.000 0.814 693 A HN 0.262 nan 8.150 nan 0.000 0.444 694 F N -1.254 118.791 119.950 0.157 0.000 2.206 694 F HA -0.109 4.418 4.527 0.000 0.000 0.298 694 F C 2.063 178.033 175.800 0.284 0.000 1.090 694 F CA 1.641 59.793 58.000 0.253 0.000 1.323 694 F CB -0.315 38.839 39.000 0.257 0.000 1.028 694 F HN 0.384 nan 8.300 nan 0.000 0.492 695 Y N 0.641 121.104 120.300 0.272 0.000 2.352 695 Y HA -0.149 4.401 4.550 0.000 0.000 0.292 695 Y C 1.801 177.708 175.900 0.011 0.000 1.136 695 Y CA 1.642 59.830 58.100 0.146 0.000 1.227 695 Y CB -0.435 38.116 38.460 0.152 0.000 0.991 695 Y HN 0.003 nan 8.280 nan 0.000 0.545 696 D N -0.139 120.332 120.400 0.118 0.000 2.317 696 D HA -0.069 4.571 4.640 0.000 0.000 0.211 696 D C 1.946 178.115 176.300 -0.219 0.000 0.966 696 D CA 0.733 54.721 54.000 -0.021 0.000 0.876 696 D CB -0.084 40.746 40.800 0.052 0.000 0.927 696 D HN 0.416 nan 8.370 nan 0.000 0.519 697 R N -0.951 119.332 120.500 -0.362 0.000 2.175 697 R HA 0.052 4.392 4.340 0.000 0.000 0.202 697 R C 0.856 176.648 176.300 -0.848 0.000 1.018 697 R CA 0.513 56.200 56.100 -0.689 0.000 1.029 697 R CB 0.273 29.966 30.300 -1.012 0.000 0.959 697 R HN 0.024 nan 8.270 nan 0.000 0.480 698 F N -2.172 117.514 119.950 -0.439 0.000 2.831 698 F HA 0.225 4.752 4.527 0.000 0.000 0.334 698 F C 0.868 176.469 175.800 -0.333 0.000 1.071 698 F CA -0.414 57.316 58.000 -0.450 0.000 1.172 698 F CB 1.029 39.654 39.000 -0.625 0.000 1.054 698 F HN 0.003 nan 8.300 nan 0.000 0.572 699 C N -0.815 118.326 119.300 -0.264 0.000 3.785 699 C HA 0.164 4.624 4.460 0.000 0.000 0.312 699 C C 1.882 176.519 174.990 -0.587 0.000 1.566 699 C CA 0.135 58.957 59.018 -0.326 0.000 1.837 699 C CB -1.077 26.517 27.740 -0.242 0.000 2.826 699 C HN 0.350 nan 8.230 nan 0.000 0.667 700 S N 0.035 115.392 115.700 -0.571 0.000 2.710 700 S HA 0.159 4.629 4.470 0.000 0.000 0.224 700 S C 0.892 175.358 174.600 -0.224 0.000 0.948 700 S CA 0.238 58.151 58.200 -0.478 0.000 0.949 700 S CB -0.279 62.726 63.200 -0.325 0.000 0.778 700 S HN 0.354 nan 8.310 nan 0.000 0.498 701 V N 0.762 120.561 119.914 -0.192 0.000 3.151 701 V HA 0.112 4.232 4.120 0.000 0.000 0.241 701 V C 0.410 176.447 176.094 -0.096 0.000 1.173 701 V CA 0.231 62.451 62.300 -0.133 0.000 1.154 701 V CB -0.189 31.547 31.823 -0.145 0.000 0.898 701 V HN 0.472 nan 8.190 nan 0.000 0.473 702 D N 3.029 123.382 120.400 -0.078 0.000 2.402 702 D HA -0.014 4.626 4.640 0.000 0.000 0.268 702 D C 0.575 176.874 176.300 -0.002 0.000 1.294 702 D CA 0.308 54.291 54.000 -0.029 0.000 0.945 702 D CB 0.170 40.979 40.800 0.014 0.000 1.112 702 D HN 0.601 nan 8.370 nan 0.000 0.517 703 N N 1.752 120.448 118.700 -0.007 0.000 2.398 703 N HA 0.008 4.748 4.740 0.000 0.000 0.188 703 N C 1.425 176.952 175.510 0.027 0.000 1.122 703 N CA 0.073 53.132 53.050 0.015 0.000 0.866 703 N CB 0.693 39.184 38.487 0.007 0.000 0.970 703 N HN 0.514 nan 8.380 nan 0.000 0.462 704 G N 1.825 110.640 108.800 0.024 0.000 2.168 704 G HA2 -0.319 3.641 3.960 0.000 0.000 0.263 704 G HA3 -0.319 3.641 3.960 0.000 0.000 0.263 704 G C 0.625 175.540 174.900 0.025 0.000 0.977 704 G CA 0.336 45.454 45.100 0.031 0.000 0.659 704 G HN 0.412 nan 8.290 nan 0.000 0.533 705 K N -0.063 120.344 120.400 0.012 0.000 2.397 705 K HA 0.540 4.860 4.320 0.000 0.000 0.202 705 K C 2.428 179.017 176.600 -0.019 0.000 1.022 705 K CA 0.429 56.716 56.287 -0.001 0.000 1.141 705 K CB 0.294 32.803 32.500 0.015 0.000 0.857 705 K HN 0.393 nan 8.250 nan 0.000 0.514 706 A N 0.998 123.811 122.820 -0.012 0.000 1.877 706 A HA -0.146 4.174 4.320 0.000 0.000 0.216 706 A C 2.154 179.736 177.584 -0.004 0.000 1.186 706 A CA 1.696 53.728 52.037 -0.008 0.000 0.620 706 A CB -0.359 18.642 19.000 0.002 0.000 0.822 706 A HN 0.174 nan 8.150 nan 0.000 0.443 707 S N -0.617 115.073 115.700 -0.016 0.000 2.383 707 S HA -0.234 4.236 4.470 0.000 0.000 0.229 707 S C 2.133 176.508 174.600 -0.375 0.000 1.030 707 S CA 1.545 59.718 58.200 -0.044 0.000 1.002 707 S CB -0.313 62.934 63.200 0.079 0.000 0.829 707 S HN 0.765 nan 8.310 nan 0.000 0.467 708 Q N -0.001 119.469 119.800 -0.551 0.000 2.016 708 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 708 Q C 2.008 177.741 176.000 -0.446 0.000 0.978 708 Q CA 1.452 56.635 55.803 -1.033 0.000 0.833 708 Q CB -0.448 27.982 28.738 -0.514 0.000 0.895 708 Q HN 0.638 nan 8.270 nan 0.000 0.427 709 Y N 0.906 121.047 120.300 -0.263 0.000 2.139 709 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 709 Y C 2.013 177.842 175.900 -0.119 0.000 1.179 709 Y CA 1.881 59.896 58.100 -0.142 0.000 1.161 709 Y CB -0.062 38.337 38.460 -0.103 0.000 0.970 709 Y HN 0.211 nan 8.280 nan 0.000 0.511 710 I N -0.225 120.390 120.570 0.076 0.000 2.202 710 I HA -0.208 3.962 4.170 0.000 0.000 0.242 710 I C 2.691 178.827 176.117 0.030 0.000 1.091 710 I CA 1.539 62.871 61.300 0.054 0.000 1.368 710 I CB -1.917 36.148 38.000 0.108 0.000 1.058 710 I HN 0.406 nan 8.210 nan 0.000 0.410 711 G N 0.984 109.802 108.800 0.030 0.000 2.440 711 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 711 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 711 G C 1.232 176.308 174.900 0.293 0.000 1.154 711 G CA 0.921 46.182 45.100 0.269 0.000 0.767 711 G HN 0.326 nan 8.290 nan 0.000 0.552 712 D N -0.189 120.312 120.400 0.168 0.000 2.224 712 D HA -0.031 4.610 4.640 0.000 0.000 0.205 712 D C 2.320 178.609 176.300 -0.017 0.000 0.965 712 D CA 0.217 54.309 54.000 0.152 0.000 0.852 712 D CB -0.117 40.720 40.800 0.061 0.000 0.947 712 D HN 0.269 nan 8.370 nan 0.000 0.494 713 L N 0.732 121.864 121.223 -0.151 0.000 1.988 713 L HA -0.061 4.279 4.340 0.000 0.000 0.207 713 L C 2.098 178.910 176.870 -0.096 0.000 1.071 713 L CA 1.310 56.026 54.840 -0.206 0.000 0.744 713 L CB -0.637 41.233 42.059 -0.315 0.000 0.893 713 L HN -0.082 nan 8.230 nan 0.000 0.433 714 I N -0.586 119.941 120.570 -0.071 0.000 2.087 714 I HA -0.435 3.735 4.170 0.000 0.000 0.240 714 I C 2.609 178.565 176.117 -0.268 0.000 1.054 714 I CA 2.061 63.225 61.300 -0.226 0.000 1.311 714 I CB -0.565 37.290 38.000 -0.243 0.000 1.024 714 I HN 0.519 nan 8.210 nan 0.000 0.402 715 H N 0.978 119.891 119.070 -0.260 0.000 2.387 715 H HA -0.221 4.335 4.556 0.000 0.000 0.299 715 H C 2.210 177.419 175.328 -0.200 0.000 1.099 715 H CA 2.211 58.060 56.048 -0.332 0.000 1.315 715 H CB -0.029 29.295 29.762 -0.730 0.000 1.380 715 H HN 0.209 nan 8.280 nan 0.000 0.513 716 K N -0.089 120.191 120.400 -0.200 0.000 2.001 716 K HA -0.155 4.165 4.320 0.000 0.000 0.208 716 K C 1.700 178.206 176.600 -0.157 0.000 1.048 716 K CA 1.766 57.945 56.287 -0.180 0.000 0.932 716 K CB -0.127 32.332 32.500 -0.069 0.000 0.715 716 K HN 0.248 nan 8.250 nan 0.000 0.437 717 D N 0.795 121.146 120.400 -0.082 0.000 2.203 717 D HA -0.197 4.443 4.640 0.000 0.000 0.199 717 D C 1.628 177.914 176.300 -0.023 0.000 0.997 717 D CA 1.462 55.472 54.000 0.016 0.000 0.863 717 D CB -0.046 40.898 40.800 0.241 0.000 0.928 717 D HN 0.547 nan 8.370 nan 0.000 0.458 718 I N -2.470 118.003 120.570 -0.162 0.000 3.883 718 I HA 0.094 4.264 4.170 0.000 0.000 0.326 718 I C 1.530 177.527 176.117 -0.200 0.000 1.283 718 I CA 0.127 61.308 61.300 -0.197 0.000 1.161 718 I CB 0.250 38.022 38.000 -0.380 0.000 1.012 718 I HN -0.197 nan 8.210 nan 0.000 0.421 719 K N 1.374 121.634 120.400 -0.233 0.000 2.031 719 K HA -0.085 4.235 4.320 0.000 0.000 0.205 719 K C 1.946 178.489 176.600 -0.094 0.000 1.049 719 K CA 1.553 57.739 56.287 -0.169 0.000 0.939 719 K CB 0.043 32.415 32.500 -0.213 0.000 0.717 719 K HN 0.377 nan 8.250 nan 0.000 0.438 720 E N 1.047 121.198 120.200 -0.083 0.000 2.097 720 E HA -0.272 4.078 4.350 0.000 0.000 0.196 720 E C 1.985 178.560 176.600 -0.042 0.000 1.000 720 E CA 1.499 57.869 56.400 -0.049 0.000 0.804 720 E CB -0.314 29.364 29.700 -0.036 0.000 0.740 720 E HN 0.456 nan 8.360 nan 0.000 0.454 721 Q N -0.021 119.750 119.800 -0.047 0.000 2.167 721 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 721 Q C 0.838 176.816 176.000 -0.036 0.000 0.970 721 Q CA 0.352 56.131 55.803 -0.040 0.000 0.855 721 Q CB 0.016 28.730 28.738 -0.041 0.000 0.911 721 Q HN 0.095 nan 8.270 nan 0.000 0.438 722 L N 1.819 123.018 121.223 -0.040 0.000 2.974 722 L HA 0.092 4.432 4.340 0.000 0.000 0.250 722 L C -0.332 176.528 176.870 -0.017 0.000 1.376 722 L CA 1.200 56.025 54.840 -0.024 0.000 1.170 722 L CB -1.362 40.687 42.059 -0.018 0.000 1.577 722 L HN 0.135 nan 8.230 nan 0.000 0.429 723 E N 0.000 120.189 120.200 -0.018 0.000 2.725 723 E HA 0.000 4.350 4.350 0.000 0.000 0.291 723 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 723 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440