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 3l7j_1_A DATA FIRST_RESID 314 DATA SEQUENCE FKVNQFRKTL RHVKNIVLRR KNKERSLYDL TDKEDNVKPK TIVFESFGGK DATA SEQUENCE NYSDSPKYIY EYMQKYYPNY RYIWSFKNPD KNVVPGSAEK VKRNSAEYYQ DATA SEQUENCE AYSEASHWVS NARTPLYLNK KENQTYIQTW NGTPLKRLAN DMKVVRMPGT DATA SEQUENCE TTPKYKRNFN RETSRWDYLI SPNRYSTEIF RSAFWMDEER ILEIGYPRND DATA SEQUENCE VLVNRANDQE YLDEIRTHLN LPSDKKVIMY APTWRDDEFV SKGKYLFELK DATA SEQUENCE IDLDNLYKEL GDDYVILLRM HYLISNALDL SGYENFAIDV SNYNDVSELF DATA SEQUENCE LISDCLITDY SSVMFDYGIL KRPQFFFAYD IDKYDKGLRG FYMNYMEDLP DATA SEQUENCE GPIYTEPYGL AKELKNLDKV QQQYQEKIDA FYDRFCSVDN GKASQYIGDL DATA SEQUENCE IHKDIKEQLE 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 314 F HA 0.000 nan 4.527 nan 0.000 0.279 314 F C 0.000 175.794 175.800 -0.010 0.000 0.967 314 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 314 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 315 K N 1.714 122.184 120.400 0.118 0.000 2.270 315 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 315 K C 1.072 177.748 176.600 0.125 0.000 1.023 315 K CA -0.257 56.080 56.287 0.082 0.000 0.955 315 K CB 1.627 34.149 32.500 0.038 0.000 0.975 315 K HN 0.522 nan 8.250 nan 0.000 0.471 316 V N 1.025 120.997 119.914 0.095 0.000 2.358 316 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 316 V C 1.335 177.519 176.094 0.150 0.000 1.047 316 V CA 1.581 63.959 62.300 0.131 0.000 1.035 316 V CB -0.385 31.488 31.823 0.083 0.000 0.658 316 V HN 0.665 nan 8.190 nan 0.000 0.452 317 N N 0.383 119.136 118.700 0.089 0.000 2.149 317 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 317 N C 1.964 177.515 175.510 0.068 0.000 1.019 317 N CA 1.870 54.959 53.050 0.065 0.000 0.857 317 N CB -0.458 38.048 38.487 0.031 0.000 0.997 317 N HN 0.602 nan 8.380 nan 0.000 0.426 318 Q N -0.589 119.265 119.800 0.089 0.000 2.123 318 Q HA -0.022 4.318 4.340 -0.000 0.000 0.199 318 Q C 1.830 177.910 176.000 0.132 0.000 0.966 318 Q CA 0.520 56.374 55.803 0.085 0.000 0.845 318 Q CB -0.431 28.357 28.738 0.085 0.000 0.907 318 Q HN 0.395 nan 8.270 nan 0.000 0.439 319 F N 1.846 121.826 119.950 0.051 0.000 2.202 319 F HA -0.181 4.346 4.527 -0.000 0.000 0.301 319 F C 2.181 177.999 175.800 0.031 0.000 1.082 319 F CA 1.309 59.339 58.000 0.049 0.000 1.313 319 F CB 0.060 39.088 39.000 0.047 0.000 1.024 319 F HN -0.053 nan 8.300 nan 0.000 0.495 320 R N 0.379 120.875 120.500 -0.007 0.000 2.066 320 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 320 R C 2.193 178.424 176.300 -0.116 0.000 1.131 320 R CA 1.668 57.712 56.100 -0.094 0.000 0.955 320 R CB -0.359 29.950 30.300 0.015 0.000 0.851 320 R HN 0.292 nan 8.270 nan 0.000 0.432 321 K N -0.386 119.978 120.400 -0.060 0.000 2.148 321 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 321 K C 2.029 178.594 176.600 -0.059 0.000 1.050 321 K CA 1.384 57.639 56.287 -0.052 0.000 0.942 321 K CB -0.084 32.389 32.500 -0.045 0.000 0.724 321 K HN 0.070 nan 8.250 nan 0.000 0.446 322 T N 1.359 115.861 114.554 -0.087 0.000 2.812 322 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 322 T C 1.602 176.239 174.700 -0.105 0.000 1.042 322 T CA 0.747 62.810 62.100 -0.063 0.000 1.140 322 T CB -0.021 68.826 68.868 -0.035 0.000 0.870 322 T HN -0.017 nan 8.240 nan 0.000 0.445 323 L N 0.935 121.997 121.223 -0.268 0.000 2.109 323 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 323 L C 2.431 179.222 176.870 -0.133 0.000 1.086 323 L CA 1.487 56.167 54.840 -0.267 0.000 0.760 323 L CB -0.624 41.166 42.059 -0.448 0.000 0.910 323 L HN 0.089 nan 8.230 nan 0.000 0.437 324 R N -1.823 118.621 120.500 -0.093 0.000 2.115 324 R HA -0.208 4.132 4.340 -0.000 0.000 0.230 324 R C 2.290 178.589 176.300 -0.002 0.000 1.111 324 R CA 1.209 57.282 56.100 -0.046 0.000 0.976 324 R CB -0.138 30.144 30.300 -0.031 0.000 0.870 324 R HN 0.442 nan 8.270 nan 0.000 0.445 325 H N -0.828 118.192 119.070 -0.083 0.000 2.470 325 H HA 0.053 4.609 4.556 -0.000 0.000 0.289 325 H C 1.590 176.885 175.328 -0.056 0.000 1.033 325 H CA 1.250 57.259 56.048 -0.065 0.000 1.331 325 H CB 0.246 29.973 29.762 -0.058 0.000 1.414 325 H HN -0.013 nan 8.280 nan 0.000 0.545 326 V N 0.630 120.482 119.914 -0.104 0.000 2.358 326 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 326 V C 2.472 178.482 176.094 -0.140 0.000 1.047 326 V CA 2.035 64.251 62.300 -0.139 0.000 1.035 326 V CB -0.469 31.307 31.823 -0.078 0.000 0.658 326 V HN 0.382 nan 8.190 nan 0.000 0.452 327 K N 0.406 120.742 120.400 -0.107 0.000 2.009 327 K HA -0.240 4.079 4.320 -0.000 0.000 0.210 327 K C 2.101 178.640 176.600 -0.102 0.000 1.049 327 K CA 2.085 58.319 56.287 -0.087 0.000 0.929 327 K CB -0.198 32.262 32.500 -0.066 0.000 0.714 327 K HN 0.419 nan 8.250 nan 0.000 0.440 328 N N 0.771 119.399 118.700 -0.120 0.000 2.084 328 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 328 N C 1.854 177.266 175.510 -0.162 0.000 1.030 328 N CA 1.125 54.103 53.050 -0.120 0.000 0.849 328 N CB -0.310 38.125 38.487 -0.086 0.000 1.012 328 N HN 0.134 nan 8.380 nan 0.000 0.423 329 I N 0.548 120.948 120.570 -0.283 0.000 2.163 329 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 329 I C 2.107 178.143 176.117 -0.135 0.000 1.085 329 I CA 0.830 61.982 61.300 -0.245 0.000 1.347 329 I CB -0.243 37.550 38.000 -0.345 0.000 1.044 329 I HN -0.096 nan 8.210 nan 0.000 0.408 330 V N -0.115 119.727 119.914 -0.120 0.000 2.453 330 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 330 V C 2.087 178.146 176.094 -0.059 0.000 1.048 330 V CA 1.264 63.519 62.300 -0.076 0.000 1.049 330 V CB -0.342 31.443 31.823 -0.064 0.000 0.672 330 V HN 0.340 nan 8.190 nan 0.000 0.457 331 L N -0.805 120.380 121.223 -0.063 0.000 2.558 331 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 331 L C 1.368 178.213 176.870 -0.042 0.000 1.128 331 L CA 0.339 55.151 54.840 -0.047 0.000 0.868 331 L CB -0.168 41.865 42.059 -0.044 0.000 1.006 331 L HN 0.334 nan 8.230 nan 0.000 0.454 332 R N -0.817 119.653 120.500 -0.051 0.000 3.951 332 R HA -0.168 4.172 4.340 -0.000 0.000 0.352 332 R C 0.006 176.285 176.300 -0.034 0.000 1.178 332 R CA 0.200 56.276 56.100 -0.040 0.000 0.949 332 R CB -1.407 28.876 30.300 -0.028 0.000 1.452 332 R HN 0.159 nan 8.270 nan 0.000 0.540 333 R N 1.398 121.873 120.500 -0.041 0.000 2.638 333 R HA -0.042 4.298 4.340 -0.000 0.000 0.268 333 R C 1.327 177.609 176.300 -0.029 0.000 1.006 333 R CA 0.591 56.669 56.100 -0.036 0.000 1.088 333 R CB 0.284 30.559 30.300 -0.042 0.000 0.950 333 R HN 0.171 nan 8.270 nan 0.000 0.419 334 K N 1.710 122.095 120.400 -0.025 0.000 2.217 334 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 334 K C 0.603 177.193 176.600 -0.015 0.000 1.051 334 K CA 0.863 57.141 56.287 -0.016 0.000 0.952 334 K CB 0.176 32.665 32.500 -0.018 0.000 0.736 334 K HN 0.375 nan 8.250 nan 0.000 0.453 335 N N 1.578 120.257 118.700 -0.036 0.000 2.609 335 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 335 N C 1.024 176.515 175.510 -0.032 0.000 1.157 335 N CA 0.616 53.632 53.050 -0.056 0.000 0.918 335 N CB 0.052 38.489 38.487 -0.084 0.000 0.978 335 N HN 0.360 nan 8.380 nan 0.000 0.448 336 K N 0.484 120.882 120.400 -0.002 0.000 2.152 336 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 336 K C 0.886 177.539 176.600 0.088 0.000 1.048 336 K CA 1.064 57.382 56.287 0.051 0.000 0.933 336 K CB 0.040 32.544 32.500 0.006 0.000 0.721 336 K HN -0.010 nan 8.250 nan 0.000 0.447 337 E N 1.156 121.381 120.200 0.041 0.000 2.153 337 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 337 E C 2.101 178.560 176.600 -0.235 0.000 0.988 337 E CA 1.039 57.461 56.400 0.037 0.000 0.811 337 E CB -0.113 29.698 29.700 0.185 0.000 0.746 337 E HN 0.437 nan 8.360 nan 0.000 0.466 338 R N 0.782 121.072 120.500 -0.350 0.000 2.062 338 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 338 R C 2.450 178.607 176.300 -0.239 0.000 1.128 338 R CA 1.615 57.343 56.100 -0.621 0.000 0.960 338 R CB -0.066 29.991 30.300 -0.405 0.000 0.855 338 R HN 0.135 nan 8.270 nan 0.000 0.432 339 S N 0.694 116.339 115.700 -0.092 0.000 2.402 339 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 339 S C 1.853 176.325 174.600 -0.213 0.000 1.021 339 S CA 0.950 59.131 58.200 -0.032 0.000 0.974 339 S CB -0.400 62.889 63.200 0.149 0.000 0.800 339 S HN 0.313 nan 8.310 nan 0.000 0.484 340 L N 1.108 122.172 121.223 -0.267 0.000 2.056 340 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 340 L C 2.242 178.985 176.870 -0.212 0.000 1.078 340 L CA 1.622 56.200 54.840 -0.437 0.000 0.749 340 L CB -1.278 40.675 42.059 -0.178 0.000 0.901 340 L HN 0.403 nan 8.230 nan 0.000 0.433 341 Y N 0.034 120.172 120.300 -0.270 0.000 2.181 341 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 341 Y C 2.218 178.035 175.900 -0.139 0.000 1.146 341 Y CA 2.032 60.014 58.100 -0.198 0.000 1.164 341 Y CB -0.526 37.723 38.460 -0.352 0.000 0.982 341 Y HN 0.349 nan 8.280 nan 0.000 0.515 342 D N 0.173 120.415 120.400 -0.263 0.000 2.218 342 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 342 D C 2.060 178.207 176.300 -0.254 0.000 0.976 342 D CA 1.218 55.052 54.000 -0.277 0.000 0.853 342 D CB -0.217 40.539 40.800 -0.075 0.000 0.939 342 D HN 0.494 nan 8.370 nan 0.000 0.481 343 L N -0.550 120.532 121.223 -0.236 0.000 2.095 343 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 343 L C 2.123 178.890 176.870 -0.170 0.000 1.080 343 L CA 1.528 56.254 54.840 -0.189 0.000 0.759 343 L CB -0.192 41.734 42.059 -0.223 0.000 0.914 343 L HN 0.182 nan 8.230 nan 0.000 0.439 344 T N -5.263 109.176 114.554 -0.191 0.000 3.069 344 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 344 T C 0.496 175.100 174.700 -0.159 0.000 1.053 344 T CA -0.402 61.616 62.100 -0.137 0.000 0.964 344 T CB -0.198 68.615 68.868 -0.092 0.000 1.005 344 T HN -0.047 nan 8.240 nan 0.000 0.532 345 D N 2.640 122.877 120.400 -0.271 0.000 2.357 345 D HA 0.183 4.823 4.640 -0.000 0.000 0.265 345 D C -0.159 176.047 176.300 -0.157 0.000 1.334 345 D CA 0.193 54.021 54.000 -0.286 0.000 0.984 345 D CB 0.221 40.688 40.800 -0.554 0.000 1.077 345 D HN 0.478 nan 8.370 nan 0.000 0.514 346 K N 2.142 122.486 120.400 -0.094 0.000 2.166 346 K HA 0.238 4.558 4.320 -0.000 0.000 0.245 346 K C 0.855 177.427 176.600 -0.046 0.000 0.967 346 K CA -0.801 55.447 56.287 -0.065 0.000 0.863 346 K CB 1.518 33.987 32.500 -0.052 0.000 1.107 346 K HN 0.148 nan 8.250 nan 0.000 0.436 347 E N 0.718 120.892 120.200 -0.044 0.000 2.409 347 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 347 E C 0.135 176.716 176.600 -0.033 0.000 1.024 347 E CA 0.885 57.261 56.400 -0.040 0.000 0.861 347 E CB 0.255 29.928 29.700 -0.046 0.000 0.788 347 E HN 0.448 nan 8.360 nan 0.000 0.521 348 D N -0.450 119.933 120.400 -0.029 0.000 2.348 348 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 348 D C 0.769 177.061 176.300 -0.013 0.000 0.998 348 D CA 0.334 54.320 54.000 -0.022 0.000 0.873 348 D CB -0.068 40.718 40.800 -0.022 0.000 0.925 348 D HN 0.281 nan 8.370 nan 0.000 0.524 349 N N -0.048 118.648 118.700 -0.007 0.000 2.512 349 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 349 N C 0.074 175.591 175.510 0.011 0.000 1.073 349 N CA -0.009 53.046 53.050 0.008 0.000 0.911 349 N CB 0.651 39.150 38.487 0.021 0.000 0.964 349 N HN -0.069 nan 8.380 nan 0.000 0.447 350 V N 2.682 122.596 119.914 -0.000 0.000 2.421 350 V HA 0.007 4.127 4.120 -0.000 0.000 0.271 350 V C 0.240 176.325 176.094 -0.014 0.000 1.031 350 V CA 0.229 62.524 62.300 -0.007 0.000 1.032 350 V CB 0.291 32.096 31.823 -0.030 0.000 1.009 350 V HN 0.124 nan 8.190 nan 0.000 0.477 351 K N 7.407 127.802 120.400 -0.010 0.000 2.263 351 K HA 0.267 4.587 4.320 -0.000 0.000 0.282 351 K C -1.786 174.796 176.600 -0.029 0.000 1.089 351 K CA -1.555 54.725 56.287 -0.012 0.000 0.907 351 K CB 1.172 33.670 32.500 -0.003 0.000 1.148 351 K HN 0.331 nan 8.250 nan 0.000 0.470 352 P HA -0.226 nan 4.420 nan 0.000 0.224 352 P C 0.171 177.415 177.300 -0.094 0.000 1.142 352 P CA 1.282 64.352 63.100 -0.050 0.000 0.778 352 P CB 0.086 31.764 31.700 -0.037 0.000 0.764 353 K N -2.477 117.871 120.400 -0.087 0.000 2.514 353 K HA 0.233 4.553 4.320 -0.000 0.000 0.207 353 K C -0.307 176.188 176.600 -0.175 0.000 1.035 353 K CA -0.243 55.933 56.287 -0.184 0.000 1.113 353 K CB -0.086 32.438 32.500 0.040 0.000 0.846 353 K HN -0.204 nan 8.250 nan 0.000 0.491 354 T N 2.042 116.523 114.554 -0.122 0.000 2.837 354 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 354 T C -0.399 174.229 174.700 -0.120 0.000 0.984 354 T CA -0.420 61.615 62.100 -0.108 0.000 1.049 354 T CB 0.960 69.792 68.868 -0.060 0.000 0.947 354 T HN 0.181 nan 8.240 nan 0.000 0.472 355 I N 3.174 123.672 120.570 -0.121 0.000 2.499 355 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 355 I C -0.263 175.795 176.117 -0.099 0.000 1.048 355 I CA -1.313 59.928 61.300 -0.098 0.000 1.062 355 I CB 2.030 40.014 38.000 -0.026 0.000 1.238 355 I HN 0.339 nan 8.210 nan 0.000 0.426 356 V N 2.473 122.185 119.914 -0.336 0.000 2.532 356 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 356 V C -0.770 174.900 176.094 -0.707 0.000 1.041 356 V CA -0.636 61.366 62.300 -0.497 0.000 0.926 356 V CB 1.369 32.609 31.823 -0.971 0.000 0.992 356 V HN 0.467 nan 8.190 nan 0.000 0.457 357 F N 1.320 120.786 119.950 -0.805 0.000 2.551 357 F HA 0.759 5.286 4.527 -0.000 0.000 0.316 357 F C 0.098 175.189 175.800 -1.183 0.000 1.089 357 F CA -0.412 56.912 58.000 -1.127 0.000 0.915 357 F CB 2.188 39.975 39.000 -2.022 0.000 1.186 357 F HN 0.701 nan 8.300 nan 0.000 0.456 358 E N 1.334 121.153 120.200 -0.635 0.000 2.343 358 E HA 0.525 4.875 4.350 -0.000 0.000 0.278 358 E C -1.664 174.818 176.600 -0.197 0.000 0.910 358 E CA -0.612 55.562 56.400 -0.376 0.000 0.757 358 E CB 2.069 31.660 29.700 -0.181 0.000 1.218 358 E HN 0.614 nan 8.360 nan 0.000 0.435 359 S N 2.546 118.260 115.700 0.023 0.000 2.542 359 S HA 0.489 4.959 4.470 -0.000 0.000 0.293 359 S C -0.309 174.333 174.600 0.070 0.000 1.089 359 S CA -0.535 57.658 58.200 -0.011 0.000 0.961 359 S CB 0.388 63.659 63.200 0.118 0.000 1.062 359 S HN 0.573 nan 8.310 nan 0.000 0.483 360 F N 1.440 121.416 119.950 0.044 0.000 2.729 360 F HA -0.102 4.425 4.527 -0.000 0.000 0.208 360 F C 1.671 177.489 175.800 0.031 0.000 1.040 360 F CA 1.285 59.297 58.000 0.019 0.000 0.844 360 F CB -1.844 37.169 39.000 0.021 0.000 0.704 360 F HN 1.425 nan 8.300 nan 0.000 0.849 361 G N -0.654 108.214 108.800 0.113 0.000 2.225 361 G HA2 0.140 4.100 3.960 -0.000 0.000 0.267 361 G HA3 0.140 4.100 3.960 -0.000 0.000 0.267 361 G C 1.187 176.137 174.900 0.082 0.000 1.024 361 G CA 0.943 46.088 45.100 0.075 0.000 0.784 361 G HN 2.315 nan 8.290 nan 0.000 0.507 362 G N -0.612 108.258 108.800 0.117 0.000 2.149 362 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.235 362 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.235 362 G C 0.894 175.948 174.900 0.256 0.000 1.018 362 G CA 1.324 46.511 45.100 0.144 0.000 0.728 362 G HN 1.846 nan 8.290 nan 0.000 0.508 363 K N -1.340 119.213 120.400 0.255 0.000 2.334 363 K HA 0.258 4.578 4.320 -0.000 0.000 0.195 363 K C 0.657 177.415 176.600 0.263 0.000 1.045 363 K CA 0.469 56.878 56.287 0.203 0.000 1.004 363 K CB 0.340 32.906 32.500 0.110 0.000 0.837 363 K HN 0.236 nan 8.250 nan 0.000 0.510 364 N N -0.268 118.667 118.700 0.391 0.000 2.405 364 N HA 0.169 4.909 4.740 -0.000 0.000 0.285 364 N C -2.144 173.742 175.510 0.627 0.000 1.262 364 N CA -0.762 52.517 53.050 0.382 0.000 0.773 364 N CB 1.397 40.074 38.487 0.317 0.000 1.490 364 N HN 0.124 nan 8.380 nan 0.000 0.486 365 Y N 1.374 121.842 120.300 0.279 0.000 2.593 365 Y HA 0.548 5.098 4.550 -0.000 0.000 0.331 365 Y C -0.398 175.503 175.900 0.002 0.000 0.986 365 Y CA -0.410 57.711 58.100 0.035 0.000 1.262 365 Y CB -0.260 38.046 38.460 -0.257 0.000 1.098 365 Y HN 0.559 nan 8.280 nan 0.000 0.506 366 S N 2.759 118.371 115.700 -0.146 0.000 2.724 366 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 366 S C -0.750 173.907 174.600 0.095 0.000 1.190 366 S CA -0.322 57.830 58.200 -0.080 0.000 0.860 366 S CB 1.547 64.825 63.200 0.131 0.000 1.206 366 S HN 0.704 nan 8.310 nan 0.000 0.507 367 D N -0.071 120.455 120.400 0.211 0.000 3.831 367 D HA -0.181 4.459 4.640 -0.000 0.000 0.276 367 D C 1.044 177.537 176.300 0.322 0.000 2.100 367 D CA 1.431 55.587 54.000 0.261 0.000 1.140 367 D CB -1.159 39.730 40.800 0.149 0.000 0.949 367 D HN 0.554 nan 8.370 nan 0.000 1.144 368 S N -0.575 115.252 115.700 0.211 0.000 2.383 368 S HA -0.062 4.408 4.470 -0.000 0.000 0.229 368 S C -1.353 173.449 174.600 0.337 0.000 1.030 368 S CA 1.737 60.100 58.200 0.272 0.000 1.002 368 S CB -0.539 62.779 63.200 0.196 0.000 0.829 368 S HN 0.368 nan 8.310 nan 0.000 0.467 369 P HA -0.096 nan 4.420 nan 0.000 0.218 369 P C 1.369 179.035 177.300 0.611 0.000 1.149 369 P CA 0.925 64.285 63.100 0.433 0.000 0.817 369 P CB -0.000 31.863 31.700 0.273 0.000 0.785 370 K N -0.711 119.949 120.400 0.434 0.000 2.063 370 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 370 K C 1.810 178.456 176.600 0.077 0.000 1.048 370 K CA 1.696 58.009 56.287 0.043 0.000 0.928 370 K CB -0.536 31.640 32.500 -0.541 0.000 0.713 370 K HN 0.133 nan 8.250 nan 0.000 0.442 371 Y N 0.564 120.990 120.300 0.211 0.000 2.286 371 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 371 Y C 2.123 178.185 175.900 0.269 0.000 1.124 371 Y CA 0.829 59.052 58.100 0.205 0.000 1.178 371 Y CB -0.038 38.523 38.460 0.168 0.000 1.010 371 Y HN -0.011 nan 8.280 nan 0.000 0.536 372 I N -1.235 119.615 120.570 0.468 0.000 2.226 372 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 372 I C 2.216 178.633 176.117 0.500 0.000 1.100 372 I CA 1.482 63.056 61.300 0.458 0.000 1.374 372 I CB -0.453 37.836 38.000 0.481 0.000 1.057 372 I HN 0.203 nan 8.210 nan 0.000 0.413 373 Y N 1.844 122.322 120.300 0.297 0.000 2.145 373 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 373 Y C 2.403 178.312 175.900 0.015 0.000 1.145 373 Y CA 1.705 59.791 58.100 -0.023 0.000 1.148 373 Y CB -0.319 38.065 38.460 -0.127 0.000 0.981 373 Y HN 0.159 nan 8.280 nan 0.000 0.507 374 E N -1.315 118.841 120.200 -0.072 0.000 2.150 374 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 374 E C 1.892 178.444 176.600 -0.080 0.000 0.985 374 E CA 1.229 57.500 56.400 -0.215 0.000 0.814 374 E CB -0.424 29.223 29.700 -0.089 0.000 0.752 374 E HN 0.684 nan 8.360 nan 0.000 0.466 375 Y N 0.855 121.170 120.300 0.024 0.000 2.163 375 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 375 Y C 2.120 178.123 175.900 0.173 0.000 1.136 375 Y CA 1.593 59.775 58.100 0.137 0.000 1.147 375 Y CB -0.027 38.535 38.460 0.171 0.000 0.987 375 Y HN -0.070 nan 8.280 nan 0.000 0.509 376 M N -0.121 119.676 119.600 0.327 0.000 2.213 376 M HA -0.240 4.240 4.480 -0.000 0.000 0.263 376 M C 2.127 178.419 176.300 -0.013 0.000 1.062 376 M CA 1.270 56.790 55.300 0.365 0.000 1.105 376 M CB -0.352 32.606 32.600 0.596 0.000 1.385 376 M HN 0.325 nan 8.290 nan 0.000 0.417 377 Q N 0.663 120.215 119.800 -0.413 0.000 2.112 377 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 377 Q C 1.936 177.750 176.000 -0.310 0.000 0.987 377 Q CA 1.666 57.172 55.803 -0.496 0.000 0.858 377 Q CB -0.392 27.927 28.738 -0.699 0.000 0.905 377 Q HN 0.537 nan 8.270 nan 0.000 0.420 378 K N -0.669 119.534 120.400 -0.329 0.000 2.031 378 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 378 K C 1.345 177.566 176.600 -0.633 0.000 1.049 378 K CA 1.150 57.156 56.287 -0.470 0.000 0.939 378 K CB 0.054 32.234 32.500 -0.534 0.000 0.717 378 K HN 0.180 nan 8.250 nan 0.000 0.438 379 Y N -1.882 118.069 120.300 -0.581 0.000 2.444 379 Y HA 0.122 4.672 4.550 -0.000 0.000 0.249 379 Y C -0.216 175.070 175.900 -1.024 0.000 1.134 379 Y CA -0.402 57.200 58.100 -0.830 0.000 1.261 379 Y CB 0.806 38.581 38.460 -1.141 0.000 1.143 379 Y HN -0.012 nan 8.280 nan 0.000 0.523 380 Y N -1.261 119.036 120.300 -0.004 0.000 2.624 380 Y HA 0.332 4.882 4.550 -0.000 0.000 0.302 380 Y C -2.315 173.605 175.900 0.034 0.000 0.939 380 Y CA -3.014 55.082 58.100 -0.007 0.000 1.116 380 Y CB 0.277 38.864 38.460 0.213 0.000 1.173 380 Y HN -0.034 nan 8.280 nan 0.000 0.631 381 P HA -0.044 nan 4.420 nan 0.000 0.226 381 P C 0.763 178.153 177.300 0.151 0.000 1.153 381 P CA 1.289 64.440 63.100 0.086 0.000 0.777 381 P CB 0.435 32.113 31.700 -0.037 0.000 0.794 382 N N -1.880 116.827 118.700 0.012 0.000 2.336 382 N HA 0.029 4.769 4.740 -0.000 0.000 0.189 382 N C 0.215 175.743 175.510 0.030 0.000 1.113 382 N CA 0.111 53.153 53.050 -0.013 0.000 0.858 382 N CB -0.240 38.200 38.487 -0.078 0.000 0.970 382 N HN 0.330 nan 8.380 nan 0.000 0.471 383 Y N 0.630 121.016 120.300 0.143 0.000 2.326 383 Y HA 0.257 4.807 4.550 -0.000 0.000 0.324 383 Y C 1.135 176.912 175.900 -0.205 0.000 1.291 383 Y CA -1.146 56.888 58.100 -0.110 0.000 1.348 383 Y CB 1.131 39.385 38.460 -0.344 0.000 1.294 383 Y HN -0.317 nan 8.280 nan 0.000 0.525 384 R N 2.126 122.610 120.500 -0.027 0.000 2.248 384 R HA 0.177 4.517 4.340 -0.000 0.000 0.337 384 R C -1.912 174.323 176.300 -0.108 0.000 1.085 384 R CA -0.188 55.906 56.100 -0.011 0.000 0.934 384 R CB -0.178 30.135 30.300 0.021 0.000 1.034 384 R HN 0.516 nan 8.270 nan 0.000 0.465 385 Y N 5.205 125.670 120.300 0.275 0.000 2.341 385 Y HA 0.328 4.878 4.550 -0.000 0.000 0.340 385 Y C 0.286 176.324 175.900 0.230 0.000 0.997 385 Y CA -0.542 57.759 58.100 0.335 0.000 1.149 385 Y CB 1.024 39.779 38.460 0.490 0.000 1.171 385 Y HN 0.349 nan 8.280 nan 0.000 0.494 386 I N 3.020 123.761 120.570 0.286 0.000 2.406 386 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 386 I C -1.061 175.107 176.117 0.085 0.000 0.999 386 I CA -0.728 60.656 61.300 0.140 0.000 1.124 386 I CB 1.330 39.314 38.000 -0.027 0.000 1.289 386 I HN 0.524 nan 8.210 nan 0.000 0.441 387 W N 4.476 125.743 121.300 -0.054 0.000 2.573 387 W HA 0.494 5.154 4.660 -0.000 0.000 0.326 387 W C 0.332 176.643 176.519 -0.347 0.000 1.049 387 W CA -0.387 56.829 57.345 -0.216 0.000 1.220 387 W CB 1.998 31.305 29.460 -0.254 0.000 1.373 387 W HN 0.330 nan 8.180 nan 0.000 0.507 388 S N 3.843 119.330 115.700 -0.356 0.000 2.451 388 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 388 S C -1.191 173.152 174.600 -0.428 0.000 1.116 388 S CA -0.332 57.749 58.200 -0.198 0.000 1.093 388 S CB 0.173 63.393 63.200 0.033 0.000 1.017 388 S HN 0.249 nan 8.310 nan 0.000 0.482 389 F N 2.269 122.313 119.950 0.157 0.000 2.626 389 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 389 F C 1.094 176.902 175.800 0.014 0.000 1.088 389 F CA -1.024 57.040 58.000 0.106 0.000 0.949 389 F CB 1.695 40.753 39.000 0.097 0.000 1.322 389 F HN 0.497 nan 8.300 nan 0.000 0.461 390 K N 0.143 120.667 120.400 0.207 0.000 2.025 390 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 390 K C -0.158 176.478 176.600 0.059 0.000 1.049 390 K CA 1.201 57.529 56.287 0.068 0.000 0.933 390 K CB 0.002 32.529 32.500 0.044 0.000 0.714 390 K HN 0.368 nan 8.250 nan 0.000 0.438 391 N N 0.400 119.148 118.700 0.080 0.000 2.762 391 N HA 0.150 4.890 4.740 -0.000 0.000 0.252 391 N C -2.482 173.011 175.510 -0.030 0.000 1.269 391 N CA -1.125 51.934 53.050 0.014 0.000 0.799 391 N CB 1.613 40.084 38.487 -0.026 0.000 1.173 391 N HN -0.119 nan 8.380 nan 0.000 0.516 392 P HA -0.090 nan 4.420 nan 0.000 0.218 392 P C 0.713 177.911 177.300 -0.170 0.000 1.148 392 P CA 1.096 64.155 63.100 -0.068 0.000 0.822 392 P CB 0.490 32.254 31.700 0.108 0.000 0.784 393 D N -0.746 119.594 120.400 -0.100 0.000 2.350 393 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 393 D C 1.082 177.300 176.300 -0.135 0.000 0.968 393 D CA 0.967 54.906 54.000 -0.102 0.000 0.894 393 D CB -0.099 40.664 40.800 -0.061 0.000 0.909 393 D HN 0.281 nan 8.370 nan 0.000 0.520 394 K N 0.261 120.562 120.400 -0.165 0.000 2.440 394 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 394 K C -0.097 176.356 176.600 -0.245 0.000 1.025 394 K CA -0.189 55.999 56.287 -0.165 0.000 1.135 394 K CB 0.724 33.153 32.500 -0.119 0.000 0.856 394 K HN -0.065 nan 8.250 nan 0.000 0.502 395 N N 0.647 119.119 118.700 -0.381 0.000 2.296 395 N HA 0.223 4.963 4.740 -0.000 0.000 0.294 395 N C -1.336 173.890 175.510 -0.473 0.000 1.033 395 N CA -0.419 52.311 53.050 -0.533 0.000 0.839 395 N CB 2.674 40.483 38.487 -1.130 0.000 1.395 395 N HN -0.243 nan 8.380 nan 0.000 0.479 396 V N 2.605 122.292 119.914 -0.377 0.000 2.328 396 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 396 V C -0.049 175.754 176.094 -0.485 0.000 1.021 396 V CA -0.633 61.467 62.300 -0.333 0.000 0.838 396 V CB 1.391 33.084 31.823 -0.217 0.000 0.999 396 V HN 0.309 nan 8.190 nan 0.000 0.447 397 V N 7.370 126.955 119.914 -0.547 0.000 2.384 397 V HA 0.454 4.574 4.120 -0.000 0.000 0.287 397 V C -2.038 173.772 176.094 -0.473 0.000 1.020 397 V CA -1.634 60.161 62.300 -0.842 0.000 0.850 397 V CB 1.602 32.916 31.823 -0.849 0.000 0.987 397 V HN 0.746 nan 8.190 nan 0.000 0.436 398 P HA 0.621 nan 4.420 nan 0.000 0.274 398 P C 0.426 177.695 177.300 -0.052 0.000 1.237 398 P CA 0.737 63.742 63.100 -0.158 0.000 0.793 398 P CB 0.795 32.438 31.700 -0.096 0.000 0.977 399 G N 0.561 109.335 108.800 -0.044 0.000 2.587 399 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.212 399 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.212 399 G C 0.602 175.537 174.900 0.057 0.000 1.327 399 G CA 0.033 45.126 45.100 -0.012 0.000 0.898 399 G HN 0.778 nan 8.290 nan 0.000 0.551 400 S N -0.131 115.638 115.700 0.114 0.000 2.631 400 S HA 0.595 5.065 4.470 -0.000 0.000 0.217 400 S C 1.160 175.909 174.600 0.249 0.000 0.958 400 S CA 1.330 59.630 58.200 0.166 0.000 0.920 400 S CB -0.044 63.277 63.200 0.203 0.000 0.776 400 S HN 2.252 nan 8.310 nan 0.000 0.517 401 A N 2.131 125.119 122.820 0.279 0.000 2.401 401 A HA 0.475 4.795 4.320 -0.000 0.000 0.259 401 A C 0.286 177.970 177.584 0.167 0.000 1.103 401 A CA -0.714 51.493 52.037 0.284 0.000 0.789 401 A CB 0.104 19.229 19.000 0.209 0.000 1.035 401 A HN 0.733 nan 8.150 nan 0.000 0.491 402 E N 2.180 122.486 120.200 0.176 0.000 2.277 402 E HA 0.520 4.870 4.350 -0.000 0.000 0.274 402 E C -0.805 175.891 176.600 0.161 0.000 1.022 402 E CA -0.910 55.568 56.400 0.130 0.000 0.853 402 E CB 1.010 30.774 29.700 0.107 0.000 1.086 402 E HN 0.600 nan 8.360 nan 0.000 0.397 403 K N 0.991 121.488 120.400 0.161 0.000 2.203 403 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 403 K C -0.427 176.293 176.600 0.200 0.000 0.944 403 K CA -1.098 55.339 56.287 0.250 0.000 0.829 403 K CB 1.927 34.660 32.500 0.387 0.000 1.125 403 K HN 0.464 nan 8.250 nan 0.000 0.430 404 V N -1.566 118.475 119.914 0.212 0.000 2.864 404 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 404 V C -0.656 175.549 176.094 0.184 0.000 1.073 404 V CA -1.102 61.297 62.300 0.165 0.000 0.956 404 V CB 1.736 33.640 31.823 0.134 0.000 1.023 404 V HN 0.877 nan 8.190 nan 0.000 0.435 405 K N 2.142 122.611 120.400 0.114 0.000 2.144 405 K HA 0.474 4.794 4.320 -0.000 0.000 0.270 405 K C 0.176 176.703 176.600 -0.123 0.000 1.005 405 K CA -0.688 55.623 56.287 0.039 0.000 0.932 405 K CB 1.002 33.511 32.500 0.014 0.000 1.021 405 K HN 0.833 nan 8.250 nan 0.000 0.462 406 R N 2.631 122.951 120.500 -0.299 0.000 2.570 406 R HA -0.055 4.285 4.340 -0.000 0.000 0.277 406 R C 0.126 175.998 176.300 -0.714 0.000 1.039 406 R CA 0.665 56.239 56.100 -0.877 0.000 1.065 406 R CB 0.119 30.040 30.300 -0.632 0.000 0.964 406 R HN 0.889 nan 8.270 nan 0.000 0.428 407 N N -0.130 117.936 118.700 -1.057 0.000 2.909 407 N HA -0.188 4.552 4.740 -0.000 0.000 0.242 407 N C -0.529 174.960 175.510 -0.035 0.000 0.975 407 N CA 1.329 54.157 53.050 -0.370 0.000 0.921 407 N CB -0.669 37.711 38.487 -0.179 0.000 1.112 407 N HN 0.698 nan 8.380 nan 0.000 0.581 408 S N -0.796 114.867 115.700 -0.062 0.000 2.693 408 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 408 S C 1.562 176.285 174.600 0.205 0.000 1.192 408 S CA -0.015 58.235 58.200 0.084 0.000 0.994 408 S CB 1.929 65.160 63.200 0.053 0.000 1.012 408 S HN 0.258 nan 8.310 nan 0.000 0.550 409 A N 0.718 123.659 122.820 0.202 0.000 1.940 409 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 409 A C 1.963 179.668 177.584 0.202 0.000 1.176 409 A CA 1.949 54.127 52.037 0.236 0.000 0.631 409 A CB -1.248 17.847 19.000 0.158 0.000 0.814 409 A HN 0.898 nan 8.150 nan 0.000 0.446 410 E N -1.633 118.650 120.200 0.138 0.000 2.150 410 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 410 E C 1.712 178.361 176.600 0.082 0.000 0.985 410 E CA 1.256 57.717 56.400 0.102 0.000 0.814 410 E CB -0.429 29.323 29.700 0.087 0.000 0.752 410 E HN 0.781 nan 8.360 nan 0.000 0.466 411 Y N -0.446 119.801 120.300 -0.089 0.000 2.145 411 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 411 Y C 1.502 177.257 175.900 -0.242 0.000 1.145 411 Y CA 1.618 59.588 58.100 -0.216 0.000 1.148 411 Y CB -0.241 37.958 38.460 -0.436 0.000 0.981 411 Y HN 0.084 nan 8.280 nan 0.000 0.507 412 Y N 0.113 120.416 120.300 0.004 0.000 2.286 412 Y HA -0.155 4.395 4.550 0.000 0.000 0.293 412 Y C 2.603 178.525 175.900 0.036 0.000 1.124 412 Y CA 1.397 59.391 58.100 -0.177 0.000 1.178 412 Y CB -0.800 37.570 38.460 -0.150 0.000 1.010 412 Y HN 0.169 nan 8.280 nan 0.000 0.536 413 Q N -0.032 119.888 119.800 0.201 0.000 2.002 413 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 413 Q C 2.617 178.652 176.000 0.058 0.000 0.988 413 Q CA 1.774 57.664 55.803 0.145 0.000 0.843 413 Q CB -0.474 28.324 28.738 0.101 0.000 0.908 413 Q HN 0.511 nan 8.270 nan 0.000 0.420 414 A N 0.093 122.884 122.820 -0.048 0.000 1.892 414 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 414 A C 1.837 179.255 177.584 -0.278 0.000 1.188 414 A CA 1.762 53.689 52.037 -0.184 0.000 0.631 414 A CB -1.083 17.744 19.000 -0.287 0.000 0.822 414 A HN 0.466 nan 8.150 nan 0.000 0.447 415 Y N -0.380 119.723 120.300 -0.328 0.000 2.293 415 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 415 Y C 3.147 179.093 175.900 0.077 0.000 1.137 415 Y CA 1.369 59.248 58.100 -0.369 0.000 1.202 415 Y CB -0.242 37.743 38.460 -0.791 0.000 0.990 415 Y HN 0.379 nan 8.280 nan 0.000 0.537 416 S N -0.150 115.739 115.700 0.316 0.000 2.368 416 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 416 S C 1.830 176.537 174.600 0.179 0.000 1.029 416 S CA 1.521 59.918 58.200 0.328 0.000 0.988 416 S CB -0.143 63.250 63.200 0.321 0.000 0.838 416 S HN 0.538 nan 8.310 nan 0.000 0.462 417 E N 0.940 121.204 120.200 0.106 0.000 2.158 417 E HA 0.157 4.507 4.350 -0.000 0.000 0.191 417 E C 0.858 177.477 176.600 0.032 0.000 0.982 417 E CA 0.400 56.830 56.400 0.050 0.000 0.823 417 E CB -0.134 29.580 29.700 0.023 0.000 0.766 417 E HN 0.565 nan 8.360 nan 0.000 0.468 418 A N 1.592 124.434 122.820 0.037 0.000 2.511 418 A HA 0.040 4.360 4.320 -0.000 0.000 0.242 418 A C 1.290 178.892 177.584 0.029 0.000 1.069 418 A CA 0.376 52.426 52.037 0.022 0.000 0.763 418 A CB 0.294 19.289 19.000 -0.008 0.000 1.001 418 A HN 0.221 nan 8.150 nan 0.000 0.498 419 S N 1.478 117.157 115.700 -0.035 0.000 2.528 419 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 419 S C 0.289 174.679 174.600 -0.350 0.000 0.985 419 S CA 0.632 58.746 58.200 -0.143 0.000 0.914 419 S CB -0.247 62.909 63.200 -0.072 0.000 0.776 419 S HN 0.793 nan 8.310 nan 0.000 0.526 420 H N -0.419 118.589 119.070 -0.104 0.000 2.934 420 H HA 0.455 5.011 4.556 -0.000 0.000 0.340 420 H C -1.593 173.740 175.328 0.008 0.000 1.008 420 H CA -0.644 55.339 56.048 -0.108 0.000 1.317 420 H CB 0.626 30.301 29.762 -0.146 0.000 1.670 420 H HN 0.232 nan 8.280 nan 0.000 0.516 421 W N 3.514 124.704 121.300 -0.184 0.000 2.391 421 W HA 0.543 5.203 4.660 -0.000 0.000 0.311 421 W C -0.654 175.711 176.519 -0.255 0.000 1.087 421 W CA -0.799 56.351 57.345 -0.324 0.000 1.209 421 W CB 0.860 30.055 29.460 -0.440 0.000 1.273 421 W HN 0.220 nan 8.180 nan 0.000 0.482 422 V N 4.130 123.906 119.914 -0.229 0.000 2.407 422 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 422 V C -0.085 175.899 176.094 -0.183 0.000 1.018 422 V CA -0.565 61.600 62.300 -0.225 0.000 0.842 422 V CB 1.158 32.654 31.823 -0.545 0.000 0.996 422 V HN 0.576 nan 8.190 nan 0.000 0.426 423 S N 3.167 118.863 115.700 -0.007 0.000 2.625 423 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 423 S C -0.274 174.296 174.600 -0.051 0.000 1.161 423 S CA -0.526 57.647 58.200 -0.045 0.000 0.820 423 S CB 2.058 65.231 63.200 -0.045 0.000 1.137 423 S HN 0.664 nan 8.310 nan 0.000 0.470 424 N N 0.237 118.839 118.700 -0.163 0.000 2.235 424 N HA 0.493 5.233 4.740 -0.000 0.000 0.231 424 N C -0.223 175.090 175.510 -0.329 0.000 1.177 424 N CA 0.164 53.055 53.050 -0.264 0.000 0.874 424 N CB 0.836 39.056 38.487 -0.445 0.000 1.097 424 N HN 0.978 nan 8.380 nan 0.000 0.518 425 A N 0.192 122.935 122.820 -0.128 0.000 2.602 425 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 425 A C -0.853 176.871 177.584 0.234 0.000 1.114 425 A CA -0.902 51.135 52.037 -0.000 0.000 0.683 425 A CB 1.106 20.076 19.000 -0.050 0.000 1.281 425 A HN 0.138 nan 8.150 nan 0.000 0.416 426 R N 0.710 121.425 120.500 0.359 0.000 2.538 426 R HA 0.343 4.683 4.340 -0.000 0.000 0.282 426 R C 0.181 176.596 176.300 0.192 0.000 1.009 426 R CA 1.010 57.310 56.100 0.332 0.000 1.063 426 R CB 0.117 30.491 30.300 0.123 0.000 0.945 426 R HN 0.788 nan 8.270 nan 0.000 0.414 427 T N 1.018 115.713 114.554 0.236 0.000 2.895 427 T HA 0.465 4.815 4.350 -0.000 0.000 0.283 427 T C -2.400 172.247 174.700 -0.088 0.000 1.014 427 T CA -2.524 59.570 62.100 -0.010 0.000 1.037 427 T CB 1.865 70.632 68.868 -0.168 0.000 1.006 427 T HN 0.225 nan 8.240 nan 0.000 0.468 428 P HA 0.192 nan 4.420 nan 0.000 0.269 428 P C 0.861 177.907 177.300 -0.423 0.000 1.215 428 P CA -0.439 62.384 63.100 -0.462 0.000 0.780 428 P CB 0.478 31.594 31.700 -0.973 0.000 0.898 429 L N 1.311 122.357 121.223 -0.296 0.000 2.217 429 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 429 L C 2.040 178.878 176.870 -0.052 0.000 1.107 429 L CA 1.224 55.993 54.840 -0.118 0.000 0.783 429 L CB -0.858 41.175 42.059 -0.044 0.000 0.919 429 L HN 0.510 nan 8.230 nan 0.000 0.442 430 Y N -0.941 119.398 120.300 0.065 0.000 2.574 430 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 430 Y C 0.922 176.927 175.900 0.175 0.000 1.142 430 Y CA -0.368 57.795 58.100 0.104 0.000 1.314 430 Y CB -1.145 37.370 38.460 0.091 0.000 0.991 430 Y HN -0.027 nan 8.280 nan 0.000 0.555 431 L N 2.853 124.087 121.223 0.018 0.000 2.331 431 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 431 L C -0.384 176.680 176.870 0.324 0.000 1.106 431 L CA -0.179 54.730 54.840 0.115 0.000 0.824 431 L CB 0.385 42.227 42.059 -0.363 0.000 1.142 431 L HN 0.228 nan 8.230 nan 0.000 0.443 432 N N 4.080 123.077 118.700 0.494 0.000 2.420 432 N HA 0.108 4.848 4.740 -0.000 0.000 0.249 432 N C -0.339 175.410 175.510 0.399 0.000 1.033 432 N CA -0.188 53.068 53.050 0.344 0.000 0.944 432 N CB 1.452 40.049 38.487 0.183 0.000 1.113 432 N HN 0.404 nan 8.380 nan 0.000 0.502 433 K N 3.151 123.692 120.400 0.235 0.000 2.250 433 K HA 0.116 4.436 4.320 -0.000 0.000 0.285 433 K C -0.150 176.369 176.600 -0.136 0.000 1.097 433 K CA -0.261 55.926 56.287 -0.167 0.000 0.913 433 K CB 0.429 32.709 32.500 -0.366 0.000 1.179 433 K HN 0.396 nan 8.250 nan 0.000 0.462 434 K N 1.973 122.298 120.400 -0.124 0.000 2.102 434 K HA 0.038 4.358 4.320 -0.000 0.000 0.244 434 K C 0.827 177.337 176.600 -0.149 0.000 1.021 434 K CA -0.536 55.691 56.287 -0.101 0.000 0.913 434 K CB 0.610 33.072 32.500 -0.064 0.000 1.062 434 K HN 0.314 nan 8.250 nan 0.000 0.485 435 E N 0.800 120.930 120.200 -0.116 0.000 2.273 435 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 435 E C 1.295 177.811 176.600 -0.140 0.000 1.002 435 E CA 1.210 57.538 56.400 -0.120 0.000 0.828 435 E CB -0.092 29.553 29.700 -0.090 0.000 0.747 435 E HN 0.464 nan 8.360 nan 0.000 0.491 436 N N -0.368 118.248 118.700 -0.141 0.000 2.376 436 N HA -0.027 4.713 4.740 -0.000 0.000 0.177 436 N C -0.228 175.158 175.510 -0.206 0.000 1.024 436 N CA 0.494 53.460 53.050 -0.141 0.000 0.893 436 N CB 0.347 38.771 38.487 -0.106 0.000 0.980 436 N HN 0.182 nan 8.380 nan 0.000 0.439 437 Q N -0.883 118.750 119.800 -0.278 0.000 2.215 437 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 437 Q C -0.884 174.824 176.000 -0.487 0.000 0.972 437 Q CA -0.393 55.157 55.803 -0.421 0.000 0.889 437 Q CB 1.693 30.119 28.738 -0.520 0.000 1.281 437 Q HN -0.026 nan 8.270 nan 0.000 0.456 438 T N 1.724 115.915 114.554 -0.605 0.000 2.809 438 T HA 0.172 4.522 4.350 -0.000 0.000 0.296 438 T C -1.437 173.124 174.700 -0.231 0.000 1.015 438 T CA -0.451 61.398 62.100 -0.418 0.000 0.954 438 T CB 0.167 68.766 68.868 -0.448 0.000 0.950 438 T HN 0.319 nan 8.240 nan 0.000 0.450 439 Y N 4.984 125.104 120.300 -0.300 0.000 2.477 439 Y HA 0.498 5.048 4.550 -0.000 0.000 0.349 439 Y C -0.539 175.368 175.900 0.012 0.000 0.977 439 Y CA -2.154 55.861 58.100 -0.142 0.000 1.214 439 Y CB -0.131 38.249 38.460 -0.133 0.000 1.124 439 Y HN 0.557 nan 8.280 nan 0.000 0.521 440 I N 6.263 127.086 120.570 0.420 0.000 2.315 440 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 440 I C -0.432 175.735 176.117 0.083 0.000 1.006 440 I CA -0.670 60.768 61.300 0.230 0.000 1.265 440 I CB 1.262 39.381 38.000 0.199 0.000 1.387 440 I HN 0.451 nan 8.210 nan 0.000 0.475 441 Q N 4.459 124.129 119.800 -0.216 0.000 2.347 441 Q HA 0.229 4.569 4.340 -0.000 0.000 0.262 441 Q C 0.671 176.529 176.000 -0.236 0.000 0.980 441 Q CA -0.467 55.031 55.803 -0.509 0.000 0.867 441 Q CB 1.463 29.273 28.738 -1.547 0.000 1.242 441 Q HN 0.767 nan 8.270 nan 0.000 0.453 442 T N 1.432 115.946 114.554 -0.066 0.000 3.054 442 T HA 0.019 4.369 4.350 -0.000 0.000 0.259 442 T C 0.751 175.615 174.700 0.273 0.000 1.092 442 T CA 0.133 62.307 62.100 0.124 0.000 1.121 442 T CB -0.400 68.556 68.868 0.146 0.000 0.912 442 T HN 0.704 nan 8.240 nan 0.000 0.489 443 W N 3.057 124.258 121.300 -0.165 0.000 2.630 443 W HA -0.339 4.321 4.660 -0.000 0.000 0.194 443 W C -0.662 175.855 176.519 -0.004 0.000 0.646 443 W CA 1.306 58.596 57.345 -0.093 0.000 0.651 443 W CB -1.032 28.401 29.460 -0.045 0.000 1.264 443 W HN 0.601 nan 8.180 nan 0.000 0.367 444 N N 1.381 119.762 118.700 -0.531 0.000 2.387 444 N HA 0.514 5.254 4.740 -0.000 0.000 0.259 444 N C -0.319 175.040 175.510 -0.252 0.000 1.369 444 N CA 0.563 53.324 53.050 -0.482 0.000 0.867 444 N CB 0.906 39.108 38.487 -0.475 0.000 1.341 444 N HN 1.044 nan 8.380 nan 0.000 0.495 445 G N -0.844 107.959 108.800 0.005 0.000 2.316 445 G HA2 0.094 4.054 3.960 -0.000 0.000 0.468 445 G HA3 0.094 4.054 3.960 -0.000 0.000 0.468 445 G C -1.010 174.274 174.900 0.640 0.000 1.523 445 G CA -0.952 44.307 45.100 0.266 0.000 0.972 445 G HN 0.056 nan 8.290 nan 0.000 0.667 446 T N 3.682 118.553 114.554 0.528 0.000 2.871 446 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 446 T C -1.897 172.931 174.700 0.215 0.000 0.998 446 T CA 0.421 62.627 62.100 0.177 0.000 1.162 446 T CB 0.764 69.374 68.868 -0.429 0.000 0.947 446 T HN 0.458 nan 8.240 nan 0.000 0.536 447 P HA 0.324 nan 4.420 nan 0.000 0.281 447 P C 0.282 177.838 177.300 0.427 0.000 1.249 447 P CA -0.595 62.728 63.100 0.372 0.000 0.810 447 P CB 0.983 32.872 31.700 0.315 0.000 1.008 448 L N 1.168 122.668 121.223 0.461 0.000 2.694 448 L HA 0.380 4.720 4.340 -0.000 0.000 0.228 448 L C 0.205 177.155 176.870 0.135 0.000 1.048 448 L CA 0.837 55.877 54.840 0.334 0.000 0.887 448 L CB 0.126 42.288 42.059 0.171 0.000 1.265 448 L HN 0.071 nan 8.230 nan 0.000 0.492 449 K N 1.681 122.196 120.400 0.190 0.000 2.205 449 K HA 0.350 4.670 4.320 -0.000 0.000 0.279 449 K C -0.512 176.217 176.600 0.214 0.000 1.027 449 K CA -0.551 55.866 56.287 0.217 0.000 0.932 449 K CB 0.884 33.542 32.500 0.263 0.000 1.032 449 K HN 0.090 nan 8.250 nan 0.000 0.466 450 R N 2.448 122.918 120.500 -0.050 0.000 2.538 450 R HA 0.010 4.350 4.340 -0.000 0.000 0.282 450 R C -0.265 176.100 176.300 0.107 0.000 1.009 450 R CA -0.076 55.931 56.100 -0.155 0.000 1.063 450 R CB -0.310 29.826 30.300 -0.273 0.000 0.945 450 R HN 0.295 nan 8.270 nan 0.000 0.414 451 L N 0.204 121.520 121.223 0.155 0.000 2.350 451 L HA 0.840 5.180 4.340 -0.000 0.000 0.260 451 L C 0.588 177.394 176.870 -0.106 0.000 1.015 451 L CA -1.012 53.900 54.840 0.120 0.000 0.821 451 L CB 0.677 42.887 42.059 0.252 0.000 1.370 451 L HN 0.780 nan 8.230 nan 0.000 0.416 452 A N 1.224 124.010 122.820 -0.058 0.000 5.277 452 A HA -0.373 3.947 4.320 -0.000 0.000 0.304 452 A C 1.543 178.970 177.584 -0.261 0.000 1.976 452 A CA 1.541 53.366 52.037 -0.354 0.000 0.715 452 A CB -2.141 16.299 19.000 -0.933 0.000 1.275 452 A HN 1.139 nan 8.150 nan 0.000 0.367 453 N N 0.389 118.699 118.700 -0.650 0.000 2.364 453 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 453 N C 0.907 176.257 175.510 -0.267 0.000 1.022 453 N CA 2.011 54.727 53.050 -0.557 0.000 0.883 453 N CB -0.457 37.341 38.487 -1.148 0.000 0.965 453 N HN 0.540 nan 8.380 nan 0.000 0.438 454 D N -0.629 119.626 120.400 -0.242 0.000 2.348 454 D HA 0.050 4.690 4.640 -0.000 0.000 0.211 454 D C 0.330 176.581 176.300 -0.082 0.000 0.998 454 D CA 0.158 54.078 54.000 -0.133 0.000 0.873 454 D CB 0.020 40.784 40.800 -0.061 0.000 0.925 454 D HN 0.336 nan 8.370 nan 0.000 0.524 455 M N 0.499 120.073 119.600 -0.043 0.000 2.245 455 M HA 0.024 4.504 4.480 -0.000 0.000 0.344 455 M C 1.451 177.742 176.300 -0.015 0.000 1.170 455 M CA 0.035 55.325 55.300 -0.015 0.000 1.135 455 M CB 1.383 34.006 32.600 0.037 0.000 1.574 455 M HN -0.325 nan 8.290 nan 0.000 0.452 456 K N 2.324 122.705 120.400 -0.032 0.000 2.005 456 K HA 0.146 4.466 4.320 -0.000 0.000 0.206 456 K C -0.109 176.484 176.600 -0.012 0.000 1.044 456 K CA 0.863 57.134 56.287 -0.027 0.000 0.942 456 K CB 0.375 32.849 32.500 -0.044 0.000 0.727 456 K HN 0.522 nan 8.250 nan 0.000 0.439 457 V N -0.092 119.807 119.914 -0.025 0.000 2.914 457 V HA 0.528 4.648 4.120 -0.000 0.000 0.314 457 V C -1.566 174.503 176.094 -0.042 0.000 1.084 457 V CA -0.860 61.426 62.300 -0.023 0.000 0.963 457 V CB 2.336 34.141 31.823 -0.031 0.000 1.025 457 V HN -0.126 nan 8.190 nan 0.000 0.432 458 V N 6.210 126.093 119.914 -0.052 0.000 2.564 458 V HA 0.311 4.431 4.120 -0.000 0.000 0.259 458 V C 0.454 176.496 176.094 -0.086 0.000 0.936 458 V CA -0.528 61.705 62.300 -0.112 0.000 0.867 458 V CB 1.007 32.682 31.823 -0.246 0.000 1.076 458 V HN 0.929 nan 8.190 nan 0.000 0.476 459 R N 1.413 121.878 120.500 -0.058 0.000 4.054 459 R HA 0.261 4.601 4.340 -0.000 0.000 0.227 459 R C -0.063 176.217 176.300 -0.034 0.000 1.902 459 R CA -0.292 55.787 56.100 -0.035 0.000 1.590 459 R CB -0.122 30.162 30.300 -0.027 0.000 1.245 459 R HN 0.363 nan 8.270 nan 0.000 0.647 460 M N 2.888 122.456 119.600 -0.054 0.000 2.162 460 M HA 0.254 4.734 4.480 -0.000 0.000 0.356 460 M C -1.994 174.305 176.300 -0.001 0.000 1.303 460 M CA -3.424 51.853 55.300 -0.039 0.000 1.116 460 M CB 0.810 33.361 32.600 -0.081 0.000 1.632 460 M HN 0.137 nan 8.290 nan 0.000 0.469 461 P HA 0.065 nan 4.420 nan 0.000 0.263 461 P C 0.886 178.207 177.300 0.035 0.000 1.168 461 P CA 0.983 64.095 63.100 0.020 0.000 0.759 461 P CB 0.339 32.050 31.700 0.019 0.000 0.782 462 G N 1.140 109.962 108.800 0.036 0.000 2.284 462 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.247 462 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.247 462 G C 0.322 175.256 174.900 0.057 0.000 1.012 462 G CA 0.546 45.673 45.100 0.045 0.000 0.618 462 G HN 0.895 nan 8.290 nan 0.000 0.521 463 T N 0.271 114.864 114.554 0.066 0.000 2.906 463 T HA 0.656 5.006 4.350 -0.000 0.000 0.295 463 T C 0.216 174.965 174.700 0.082 0.000 1.061 463 T CA 0.842 62.997 62.100 0.091 0.000 1.000 463 T CB 1.590 70.546 68.868 0.146 0.000 1.103 463 T HN 1.041 nan 8.240 nan 0.000 0.486 464 T N 0.695 115.307 114.554 0.096 0.000 2.928 464 T HA 0.355 4.705 4.350 -0.000 0.000 0.284 464 T C 1.486 176.264 174.700 0.130 0.000 1.008 464 T CA -0.354 61.797 62.100 0.086 0.000 1.057 464 T CB 0.988 69.899 68.868 0.072 0.000 1.018 464 T HN 0.503 nan 8.240 nan 0.000 0.493 465 T N 3.001 117.618 114.554 0.105 0.000 2.699 465 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 465 T C -0.885 173.938 174.700 0.206 0.000 1.036 465 T CA 1.737 63.924 62.100 0.146 0.000 1.147 465 T CB -1.256 67.666 68.868 0.089 0.000 0.862 465 T HN 0.597 nan 8.240 nan 0.000 0.446 466 P HA 0.018 nan 4.420 nan 0.000 0.217 466 P C 1.348 178.731 177.300 0.140 0.000 1.151 466 P CA 1.033 64.215 63.100 0.137 0.000 0.828 466 P CB 0.016 31.769 31.700 0.089 0.000 0.788 467 K N -1.278 119.204 120.400 0.137 0.000 2.217 467 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 467 K C 2.139 178.833 176.600 0.155 0.000 1.051 467 K CA 0.877 57.233 56.287 0.115 0.000 0.952 467 K CB -0.661 31.898 32.500 0.099 0.000 0.736 467 K HN 0.018 nan 8.250 nan 0.000 0.453 468 Y N 1.177 121.544 120.300 0.112 0.000 2.220 468 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 468 Y C 1.419 177.464 175.900 0.241 0.000 1.129 468 Y CA 1.553 59.748 58.100 0.158 0.000 1.161 468 Y CB 0.173 38.733 38.460 0.167 0.000 0.997 468 Y HN -0.072 nan 8.280 nan 0.000 0.522 469 K N 0.125 120.698 120.400 0.288 0.000 2.148 469 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 469 K C 2.261 178.913 176.600 0.087 0.000 1.050 469 K CA 1.286 57.758 56.287 0.309 0.000 0.942 469 K CB -0.200 32.564 32.500 0.440 0.000 0.724 469 K HN 0.283 nan 8.250 nan 0.000 0.446 470 R N 1.326 121.836 120.500 0.017 0.000 2.081 470 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 470 R C 1.697 177.904 176.300 -0.154 0.000 1.131 470 R CA 1.547 57.583 56.100 -0.107 0.000 0.960 470 R CB -0.004 30.265 30.300 -0.052 0.000 0.856 470 R HN 0.134 nan 8.270 nan 0.000 0.436 471 N N -0.296 118.344 118.700 -0.101 0.000 2.300 471 N HA -0.127 4.613 4.740 -0.000 0.000 0.179 471 N C 1.335 176.758 175.510 -0.144 0.000 1.016 471 N CA 0.825 53.801 53.050 -0.125 0.000 0.876 471 N CB -0.272 38.150 38.487 -0.108 0.000 0.979 471 N HN 0.152 nan 8.380 nan 0.000 0.432 472 F N 2.146 121.931 119.950 -0.275 0.000 2.206 472 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 472 F C 2.147 177.777 175.800 -0.284 0.000 1.090 472 F CA 0.740 58.621 58.000 -0.197 0.000 1.323 472 F CB -0.476 38.486 39.000 -0.063 0.000 1.028 472 F HN 0.009 nan 8.300 nan 0.000 0.492 473 N N 0.609 119.099 118.700 -0.350 0.000 2.188 473 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 473 N C 1.987 177.187 175.510 -0.518 0.000 1.018 473 N CA 1.273 53.753 53.050 -0.949 0.000 0.858 473 N CB -0.192 37.356 38.487 -1.565 0.000 0.989 473 N HN 0.228 nan 8.380 nan 0.000 0.426 474 R N -0.029 120.264 120.500 -0.345 0.000 2.096 474 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 474 R C 1.931 178.096 176.300 -0.225 0.000 1.127 474 R CA 1.496 57.449 56.100 -0.245 0.000 0.968 474 R CB -0.178 30.024 30.300 -0.164 0.000 0.861 474 R HN 0.338 nan 8.270 nan 0.000 0.440 475 E N 0.310 120.373 120.200 -0.228 0.000 2.028 475 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 475 E C 1.889 178.128 176.600 -0.602 0.000 0.984 475 E CA 2.175 58.432 56.400 -0.239 0.000 0.800 475 E CB -0.297 29.304 29.700 -0.166 0.000 0.758 475 E HN 0.276 nan 8.360 nan 0.000 0.448 476 T N -1.289 112.779 114.554 -0.810 0.000 2.881 476 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 476 T C 1.991 176.236 174.700 -0.759 0.000 1.068 476 T CA 1.716 62.979 62.100 -1.396 0.000 1.131 476 T CB -0.917 67.323 68.868 -1.046 0.000 0.871 476 T HN 0.224 nan 8.240 nan 0.000 0.479 477 S N 1.462 116.891 115.700 -0.452 0.000 2.500 477 S HA -0.046 4.424 4.470 -0.000 0.000 0.239 477 S C 1.953 176.423 174.600 -0.217 0.000 0.989 477 S CA 0.326 58.357 58.200 -0.282 0.000 0.951 477 S CB -0.557 62.500 63.200 -0.239 0.000 0.759 477 S HN 0.725 nan 8.310 nan 0.000 0.523 478 R N -0.842 119.517 120.500 -0.234 0.000 2.312 478 R HA 0.169 4.509 4.340 -0.000 0.000 0.205 478 R C -0.561 175.742 176.300 0.005 0.000 0.904 478 R CA -0.246 55.814 56.100 -0.067 0.000 1.052 478 R CB 0.082 30.433 30.300 0.086 0.000 1.014 478 R HN 0.404 nan 8.270 nan 0.000 0.503 479 W N 2.556 123.656 121.300 -0.334 0.000 2.485 479 W HA 0.120 4.780 4.660 -0.000 0.000 0.315 479 W C 0.511 176.855 176.519 -0.292 0.000 1.304 479 W CA -1.309 55.756 57.345 -0.465 0.000 1.345 479 W CB 0.061 29.243 29.460 -0.464 0.000 1.368 479 W HN 0.034 nan 8.180 nan 0.000 0.497 480 D N 1.550 121.911 120.400 -0.065 0.000 2.162 480 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 480 D C -0.177 175.878 176.300 -0.408 0.000 0.967 480 D CA 1.555 55.405 54.000 -0.250 0.000 0.840 480 D CB 0.252 40.875 40.800 -0.295 0.000 0.972 480 D HN 0.198 nan 8.370 nan 0.000 0.482 481 Y N -0.407 119.904 120.300 0.017 0.000 2.442 481 Y HA 0.447 4.997 4.550 -0.000 0.000 0.344 481 Y C -0.545 175.336 175.900 -0.032 0.000 0.976 481 Y CA -1.155 56.958 58.100 0.022 0.000 1.040 481 Y CB 1.997 40.483 38.460 0.044 0.000 1.228 481 Y HN -0.266 nan 8.280 nan 0.000 0.451 482 L N 4.314 125.634 121.223 0.162 0.000 2.362 482 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 482 L C -1.107 175.822 176.870 0.098 0.000 0.998 482 L CA -0.547 54.314 54.840 0.034 0.000 0.820 482 L CB 0.994 43.096 42.059 0.071 0.000 1.270 482 L HN 0.578 nan 8.230 nan 0.000 0.415 483 I N 2.921 123.538 120.570 0.079 0.000 2.662 483 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 483 I C 0.253 176.464 176.117 0.157 0.000 1.046 483 I CA -0.133 61.220 61.300 0.087 0.000 1.361 483 I CB 1.544 39.596 38.000 0.087 0.000 1.429 483 I HN 0.698 nan 8.210 nan 0.000 0.558 484 S N 4.929 120.643 115.700 0.024 0.000 2.575 484 S HA 0.489 4.959 4.470 -0.000 0.000 0.278 484 S C -2.232 172.231 174.600 -0.229 0.000 1.139 484 S CA -1.310 56.901 58.200 0.018 0.000 0.954 484 S CB 1.884 65.117 63.200 0.055 0.000 1.054 484 S HN 0.283 nan 8.310 nan 0.000 0.483 485 P HA 0.183 nan 4.420 nan 0.000 0.230 485 P C -0.590 176.600 177.300 -0.183 0.000 1.168 485 P CA 0.636 63.540 63.100 -0.326 0.000 0.793 485 P CB -0.102 31.448 31.700 -0.249 0.000 0.851 486 N N -3.900 114.702 118.700 -0.165 0.000 3.185 486 N HA 0.219 4.959 4.740 -0.000 0.000 0.238 486 N C 0.275 175.696 175.510 -0.148 0.000 1.451 486 N CA -0.868 52.095 53.050 -0.145 0.000 0.888 486 N CB 0.251 38.666 38.487 -0.119 0.000 1.413 486 N HN -0.451 nan 8.380 nan 0.000 0.511 487 R N -0.285 120.131 120.500 -0.140 0.000 2.096 487 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 487 R C 1.635 177.854 176.300 -0.136 0.000 1.127 487 R CA 1.667 57.687 56.100 -0.134 0.000 0.968 487 R CB -1.069 29.157 30.300 -0.124 0.000 0.861 487 R HN 0.736 nan 8.270 nan 0.000 0.440 488 Y N -0.073 120.069 120.300 -0.264 0.000 2.224 488 Y HA -0.150 4.400 4.550 -0.000 0.000 0.289 488 Y C 2.030 177.702 175.900 -0.379 0.000 1.146 488 Y CA 2.057 59.999 58.100 -0.263 0.000 1.182 488 Y CB -0.337 38.007 38.460 -0.194 0.000 0.983 488 Y HN 0.075 nan 8.280 nan 0.000 0.524 489 S N -0.256 115.225 115.700 -0.366 0.000 2.345 489 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 489 S C 1.874 175.871 174.600 -1.004 0.000 1.031 489 S CA 1.648 59.343 58.200 -0.842 0.000 0.984 489 S CB -0.629 62.174 63.200 -0.662 0.000 0.874 489 S HN 0.629 nan 8.310 nan 0.000 0.451 490 T N 1.720 115.950 114.554 -0.541 0.000 2.649 490 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 490 T C 1.772 176.304 174.700 -0.280 0.000 1.036 490 T CA 1.894 63.821 62.100 -0.288 0.000 1.157 490 T CB -0.461 68.319 68.868 -0.146 0.000 0.861 490 T HN 0.379 nan 8.240 nan 0.000 0.445 491 E N 0.350 120.354 120.200 -0.327 0.000 2.110 491 E HA -0.041 4.309 4.350 -0.000 0.000 0.193 491 E C 1.976 178.365 176.600 -0.351 0.000 0.988 491 E CA 0.871 57.102 56.400 -0.282 0.000 0.804 491 E CB -0.288 29.253 29.700 -0.265 0.000 0.745 491 E HN 0.551 nan 8.360 nan 0.000 0.458 492 I N -0.432 119.795 120.570 -0.571 0.000 2.500 492 I HA -0.152 4.018 4.170 -0.000 0.000 0.252 492 I C 1.364 177.235 176.117 -0.410 0.000 1.142 492 I CA 0.230 61.136 61.300 -0.657 0.000 1.451 492 I CB -0.074 37.236 38.000 -1.150 0.000 1.093 492 I HN 0.104 nan 8.210 nan 0.000 0.430 493 F N 1.043 120.755 119.950 -0.397 0.000 2.113 493 F HA -0.120 4.407 4.527 0.000 0.000 0.297 493 F C 2.665 178.347 175.800 -0.197 0.000 1.103 493 F CA 1.096 58.923 58.000 -0.288 0.000 1.248 493 F CB -1.212 37.777 39.000 -0.019 0.000 0.999 493 F HN -0.006 nan 8.300 nan 0.000 0.475 494 R N -0.042 120.484 120.500 0.042 0.000 2.185 494 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 494 R C 2.312 178.560 176.300 -0.087 0.000 1.159 494 R CA 1.838 57.935 56.100 -0.005 0.000 0.988 494 R CB -0.317 29.963 30.300 -0.033 0.000 0.871 494 R HN 0.256 nan 8.270 nan 0.000 0.458 495 S N -1.389 114.202 115.700 -0.183 0.000 2.452 495 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 495 S C 1.846 176.157 174.600 -0.482 0.000 1.057 495 S CA 0.269 58.307 58.200 -0.269 0.000 0.949 495 S CB 0.037 63.102 63.200 -0.226 0.000 0.836 495 S HN 0.466 nan 8.310 nan 0.000 0.518 496 A N -0.002 122.502 122.820 -0.527 0.000 2.014 496 A HA 0.307 4.627 4.320 -0.000 0.000 0.218 496 A C 1.389 178.373 177.584 -0.999 0.000 1.163 496 A CA 0.733 52.309 52.037 -0.769 0.000 0.652 496 A CB -0.594 17.940 19.000 -0.776 0.000 0.808 496 A HN 0.663 nan 8.150 nan 0.000 0.449 497 F N -2.329 117.278 119.950 -0.572 0.000 2.654 497 F HA 0.157 4.684 4.527 -0.000 0.000 0.303 497 F C -0.257 175.532 175.800 -0.018 0.000 1.099 497 F CA -0.760 56.985 58.000 -0.425 0.000 1.270 497 F CB 0.280 39.074 39.000 -0.343 0.000 1.024 497 F HN 0.295 nan 8.300 nan 0.000 0.548 498 W N 1.432 122.694 121.300 -0.063 0.000 6.905 498 W HA -0.240 4.420 4.660 0.000 0.000 0.419 498 W C -0.441 176.042 176.519 -0.061 0.000 1.653 498 W CA 0.044 57.346 57.345 -0.072 0.000 1.131 498 W CB -1.767 27.634 29.460 -0.099 0.000 2.876 498 W HN -0.008 nan 8.180 nan 0.000 1.563 499 M N 0.156 119.841 119.600 0.142 0.000 2.537 499 M HA 0.300 4.780 4.480 -0.000 0.000 0.324 499 M C 0.646 176.991 176.300 0.074 0.000 1.187 499 M CA -0.309 55.058 55.300 0.111 0.000 0.993 499 M CB 1.186 33.880 32.600 0.157 0.000 1.666 499 M HN -0.120 nan 8.290 nan 0.000 0.461 500 D N 1.247 121.678 120.400 0.052 0.000 2.255 500 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 500 D C 0.664 176.991 176.300 0.044 0.000 1.078 500 D CA -0.100 53.921 54.000 0.034 0.000 0.896 500 D CB 1.508 42.316 40.800 0.013 0.000 1.194 500 D HN 0.661 nan 8.370 nan 0.000 0.429 501 E N 1.382 121.602 120.200 0.033 0.000 2.204 501 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 501 E C 0.976 177.603 176.600 0.045 0.000 0.990 501 E CA 0.951 57.373 56.400 0.037 0.000 0.821 501 E CB 0.244 29.953 29.700 0.015 0.000 0.750 501 E HN 0.408 nan 8.360 nan 0.000 0.477 502 E N 0.014 120.234 120.200 0.035 0.000 2.219 502 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 502 E C 1.903 178.541 176.600 0.063 0.000 0.998 502 E CA 0.902 57.325 56.400 0.039 0.000 0.818 502 E CB -0.033 29.676 29.700 0.015 0.000 0.741 502 E HN 0.233 nan 8.360 nan 0.000 0.477 503 R N -0.133 120.402 120.500 0.059 0.000 2.312 503 R HA 0.212 4.552 4.340 -0.000 0.000 0.205 503 R C 0.502 176.900 176.300 0.163 0.000 0.904 503 R CA -0.168 55.974 56.100 0.070 0.000 1.052 503 R CB 0.484 30.788 30.300 0.007 0.000 1.014 503 R HN 0.037 nan 8.270 nan 0.000 0.503 504 I N 1.899 122.554 120.570 0.143 0.000 2.428 504 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 504 I C -0.255 175.932 176.117 0.116 0.000 1.019 504 I CA -0.241 61.148 61.300 0.148 0.000 1.351 504 I CB 1.177 39.258 38.000 0.135 0.000 1.412 504 I HN -0.097 nan 8.210 nan 0.000 0.513 505 L N 6.780 128.055 121.223 0.086 0.000 2.301 505 L HA 0.377 4.717 4.340 -0.000 0.000 0.278 505 L C 0.073 176.886 176.870 -0.095 0.000 1.022 505 L CA -0.449 54.375 54.840 -0.027 0.000 0.854 505 L CB 0.596 42.612 42.059 -0.072 0.000 1.226 505 L HN 0.563 nan 8.230 nan 0.000 0.429 506 E N 4.630 124.762 120.200 -0.112 0.000 1.858 506 E HA 0.094 4.444 4.350 -0.000 0.000 0.267 506 E C 0.737 177.212 176.600 -0.207 0.000 1.215 506 E CA 0.070 56.386 56.400 -0.140 0.000 0.952 506 E CB 0.499 30.129 29.700 -0.117 0.000 1.058 506 E HN 0.684 nan 8.360 nan 0.000 0.407 507 I N -0.887 119.541 120.570 -0.236 0.000 4.779 507 I HA 0.386 4.556 4.170 -0.000 0.000 0.339 507 I C 0.638 176.636 176.117 -0.198 0.000 1.293 507 I CA -0.242 60.899 61.300 -0.266 0.000 1.324 507 I CB 0.802 38.552 38.000 -0.417 0.000 1.424 507 I HN 0.433 nan 8.210 nan 0.000 0.489 508 G N 1.459 110.123 108.800 -0.227 0.000 2.662 508 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 508 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 508 G C -1.229 173.557 174.900 -0.190 0.000 1.271 508 G CA -0.755 44.209 45.100 -0.226 0.000 0.816 508 G HN 0.199 nan 8.290 nan 0.000 0.608 509 Y N 1.175 121.507 120.300 0.053 0.000 2.377 509 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 509 Y C -0.723 175.196 175.900 0.031 0.000 1.108 509 Y CA -1.242 56.898 58.100 0.068 0.000 1.308 509 Y CB 1.008 39.531 38.460 0.105 0.000 1.216 509 Y HN 0.286 nan 8.280 nan 0.000 0.518 510 P HA -0.221 nan 4.420 nan 0.000 0.216 510 P C 1.162 178.438 177.300 -0.040 0.000 1.150 510 P CA 1.969 65.145 63.100 0.126 0.000 0.837 510 P CB 0.178 32.006 31.700 0.214 0.000 0.786 511 R N -0.911 119.593 120.500 0.007 0.000 2.241 511 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 511 R C 1.378 177.546 176.300 -0.220 0.000 1.101 511 R CA 1.473 57.443 56.100 -0.216 0.000 0.995 511 R CB -1.185 29.144 30.300 0.049 0.000 0.870 511 R HN 0.129 nan 8.270 nan 0.000 0.463 512 N N 0.571 119.265 118.700 -0.010 0.000 2.353 512 N HA -0.035 4.705 4.740 -0.000 0.000 0.185 512 N C 0.251 175.764 175.510 0.006 0.000 1.098 512 N CA 0.546 53.635 53.050 0.064 0.000 0.872 512 N CB 0.075 38.666 38.487 0.173 0.000 0.970 512 N HN 0.224 nan 8.380 nan 0.000 0.467 513 D N 0.552 120.906 120.400 -0.077 0.000 2.126 513 D HA -0.159 4.481 4.640 -0.000 0.000 0.190 513 D C 2.067 178.368 176.300 0.003 0.000 1.001 513 D CA 1.314 55.295 54.000 -0.032 0.000 0.841 513 D CB -0.314 40.467 40.800 -0.031 0.000 0.949 513 D HN 0.177 nan 8.370 nan 0.000 0.446 514 V N -0.352 119.547 119.914 -0.026 0.000 2.392 514 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 514 V C 2.520 178.685 176.094 0.117 0.000 1.059 514 V CA 1.213 63.557 62.300 0.073 0.000 1.051 514 V CB -1.039 30.878 31.823 0.156 0.000 0.658 514 V HN 0.196 nan 8.190 nan 0.000 0.455 515 L N -0.070 121.223 121.223 0.116 0.000 2.127 515 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 515 L C 2.535 179.467 176.870 0.102 0.000 1.089 515 L CA 1.393 56.311 54.840 0.130 0.000 0.757 515 L CB -0.657 41.485 42.059 0.139 0.000 0.899 515 L HN 0.311 nan 8.230 nan 0.000 0.434 516 V N -0.662 119.305 119.914 0.088 0.000 2.426 516 V HA -0.086 4.034 4.120 -0.000 0.000 0.242 516 V C 1.957 178.093 176.094 0.070 0.000 1.036 516 V CA 1.259 63.608 62.300 0.081 0.000 1.044 516 V CB -0.440 31.429 31.823 0.077 0.000 0.688 516 V HN 0.442 nan 8.190 nan 0.000 0.462 517 N N 0.385 119.124 118.700 0.065 0.000 2.416 517 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 517 N C 1.613 177.155 175.510 0.054 0.000 1.036 517 N CA 0.706 53.788 53.050 0.054 0.000 0.901 517 N CB 0.028 38.543 38.487 0.047 0.000 0.976 517 N HN 0.377 nan 8.380 nan 0.000 0.444 518 R N -0.057 120.491 120.500 0.079 0.000 2.476 518 R HA 0.340 4.680 4.340 -0.000 0.000 0.276 518 R C 1.327 177.727 176.300 0.167 0.000 0.941 518 R CA 0.016 56.180 56.100 0.107 0.000 1.088 518 R CB 0.177 30.535 30.300 0.095 0.000 1.216 518 R HN 0.048 nan 8.270 nan 0.000 0.533 519 A N 1.463 124.361 122.820 0.131 0.000 2.131 519 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 519 A C 1.427 179.071 177.584 0.100 0.000 1.158 519 A CA 1.156 53.264 52.037 0.119 0.000 0.665 519 A CB -0.207 18.843 19.000 0.083 0.000 0.795 519 A HN 0.218 nan 8.150 nan 0.000 0.460 520 N N -0.286 118.469 118.700 0.091 0.000 2.187 520 N HA 0.000 4.740 4.740 -0.000 0.000 0.212 520 N C -0.693 174.869 175.510 0.086 0.000 1.152 520 N CA -0.071 53.024 53.050 0.075 0.000 0.872 520 N CB 0.374 38.892 38.487 0.053 0.000 1.025 520 N HN 0.306 nan 8.380 nan 0.000 0.514 521 D N 1.762 122.234 120.400 0.119 0.000 2.344 521 D HA 0.046 4.686 4.640 -0.000 0.000 0.253 521 D C 1.006 177.399 176.300 0.157 0.000 1.255 521 D CA 0.143 54.224 54.000 0.136 0.000 0.894 521 D CB 0.982 41.880 40.800 0.162 0.000 1.067 521 D HN 0.018 nan 8.370 nan 0.000 0.492 522 Q N 2.556 122.421 119.800 0.109 0.000 2.137 522 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 522 Q C 1.473 177.530 176.000 0.095 0.000 0.960 522 Q CA 0.600 56.457 55.803 0.089 0.000 0.847 522 Q CB 0.169 28.944 28.738 0.061 0.000 0.915 522 Q HN 0.680 nan 8.270 nan 0.000 0.448 523 E N -0.274 119.990 120.200 0.107 0.000 2.204 523 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 523 E C 1.618 178.309 176.600 0.153 0.000 0.990 523 E CA 0.738 57.202 56.400 0.106 0.000 0.821 523 E CB 0.016 29.773 29.700 0.095 0.000 0.750 523 E HN 0.267 nan 8.360 nan 0.000 0.477 524 Y N 0.762 121.090 120.300 0.046 0.000 2.269 524 Y HA -0.015 4.535 4.550 -0.000 0.000 0.294 524 Y C 1.802 177.739 175.900 0.062 0.000 1.120 524 Y CA 1.059 59.192 58.100 0.054 0.000 1.159 524 Y CB -0.187 38.310 38.460 0.061 0.000 1.024 524 Y HN -0.013 nan 8.280 nan 0.000 0.532 525 L N 0.006 121.228 121.223 -0.002 0.000 2.127 525 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 525 L C 1.729 178.560 176.870 -0.065 0.000 1.089 525 L CA 1.546 56.337 54.840 -0.082 0.000 0.757 525 L CB -0.535 41.534 42.059 0.018 0.000 0.899 525 L HN 0.194 nan 8.230 nan 0.000 0.434 526 D N -0.165 120.229 120.400 -0.011 0.000 2.162 526 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 526 D C 2.102 178.405 176.300 0.004 0.000 0.967 526 D CA 0.805 54.808 54.000 0.006 0.000 0.840 526 D CB 0.062 40.879 40.800 0.029 0.000 0.972 526 D HN 0.340 nan 8.370 nan 0.000 0.482 527 E N 0.464 120.663 120.200 -0.001 0.000 2.023 527 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 527 E C 2.317 178.924 176.600 0.011 0.000 1.003 527 E CA 0.749 57.160 56.400 0.017 0.000 0.809 527 E CB -0.150 29.566 29.700 0.027 0.000 0.755 527 E HN 0.290 nan 8.360 nan 0.000 0.449 528 I N 0.840 121.351 120.570 -0.098 0.000 2.248 528 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 528 I C 2.567 178.687 176.117 0.004 0.000 1.107 528 I CA 1.299 62.559 61.300 -0.066 0.000 1.373 528 I CB -0.370 37.506 38.000 -0.207 0.000 1.055 528 I HN 0.064 nan 8.210 nan 0.000 0.418 529 R N 0.470 120.960 120.500 -0.018 0.000 2.062 529 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 529 R C 2.479 178.798 176.300 0.031 0.000 1.136 529 R CA 2.126 58.224 56.100 -0.002 0.000 0.948 529 R CB -0.740 29.556 30.300 -0.007 0.000 0.845 529 R HN 0.498 nan 8.270 nan 0.000 0.430 530 T N -2.290 112.291 114.554 0.045 0.000 3.035 530 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 530 T C 1.646 176.388 174.700 0.070 0.000 1.109 530 T CA 1.238 63.366 62.100 0.046 0.000 1.119 530 T CB -0.254 68.637 68.868 0.038 0.000 0.900 530 T HN 0.366 nan 8.240 nan 0.000 0.503 531 H N 0.729 119.813 119.070 0.023 0.000 2.428 531 H HA 0.260 4.816 4.556 -0.000 0.000 0.296 531 H C 1.754 177.117 175.328 0.059 0.000 1.062 531 H CA 1.048 57.125 56.048 0.049 0.000 1.350 531 H CB -0.333 29.477 29.762 0.080 0.000 1.403 531 H HN 0.325 nan 8.280 nan 0.000 0.533 532 L N 0.002 121.290 121.223 0.108 0.000 2.554 532 L HA -0.009 4.331 4.340 -0.000 0.000 0.226 532 L C 0.171 177.032 176.870 -0.015 0.000 1.137 532 L CA 0.276 55.135 54.840 0.031 0.000 0.863 532 L CB -0.010 42.050 42.059 0.002 0.000 0.985 532 L HN 0.410 nan 8.230 nan 0.000 0.451 533 N N 0.632 119.323 118.700 -0.014 0.000 2.758 533 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 533 N C -0.360 175.148 175.510 -0.003 0.000 1.076 533 N CA 0.632 53.673 53.050 -0.014 0.000 0.696 533 N CB -1.587 36.884 38.487 -0.026 0.000 0.979 533 N HN 0.281 nan 8.380 nan 0.000 0.550 534 L N 0.635 121.858 121.223 -0.000 0.000 2.371 534 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 534 L C -1.123 175.754 176.870 0.012 0.000 1.124 534 L CA -1.399 53.443 54.840 0.003 0.000 0.816 534 L CB 0.043 42.099 42.059 -0.005 0.000 1.129 534 L HN -0.144 nan 8.230 nan 0.000 0.448 535 P HA -0.034 nan 4.420 nan 0.000 0.272 535 P C 0.004 177.312 177.300 0.014 0.000 1.225 535 P CA 0.163 63.277 63.100 0.024 0.000 0.800 535 P CB 0.535 32.259 31.700 0.040 0.000 0.894 536 S N -0.746 114.960 115.700 0.010 0.000 2.599 536 S HA -0.040 4.430 4.470 -0.000 0.000 0.236 536 S C 1.061 175.659 174.600 -0.004 0.000 1.077 536 S CA 0.270 58.472 58.200 0.004 0.000 0.906 536 S CB -0.181 63.023 63.200 0.005 0.000 0.804 536 S HN 0.658 nan 8.310 nan 0.000 0.497 537 D N 1.614 122.010 120.400 -0.007 0.000 2.355 537 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 537 D C 0.204 176.479 176.300 -0.041 0.000 1.004 537 D CA 0.330 54.317 54.000 -0.021 0.000 0.880 537 D CB 0.103 40.892 40.800 -0.019 0.000 0.911 537 D HN 0.255 nan 8.370 nan 0.000 0.528 538 K N 0.756 121.137 120.400 -0.032 0.000 2.130 538 K HA 0.334 4.654 4.320 -0.000 0.000 0.268 538 K C 0.168 176.730 176.600 -0.063 0.000 0.983 538 K CA -0.592 55.664 56.287 -0.053 0.000 0.893 538 K CB 2.127 34.630 32.500 0.005 0.000 1.066 538 K HN -0.144 nan 8.250 nan 0.000 0.450 539 K N 1.095 121.406 120.400 -0.148 0.000 2.087 539 K HA 0.400 4.720 4.320 -0.000 0.000 0.255 539 K C -0.687 175.958 176.600 0.074 0.000 0.988 539 K CA -0.770 55.461 56.287 -0.094 0.000 0.915 539 K CB 1.552 33.910 32.500 -0.236 0.000 1.043 539 K HN 0.175 nan 8.250 nan 0.000 0.457 540 V N 3.677 123.674 119.914 0.138 0.000 2.409 540 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 540 V C -0.218 175.958 176.094 0.137 0.000 1.020 540 V CA -0.750 61.626 62.300 0.126 0.000 0.848 540 V CB 1.226 33.084 31.823 0.058 0.000 0.990 540 V HN 0.581 nan 8.190 nan 0.000 0.430 541 I N 5.246 125.854 120.570 0.063 0.000 2.392 541 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 541 I C -0.033 176.037 176.117 -0.077 0.000 0.985 541 I CA -0.246 61.021 61.300 -0.055 0.000 1.221 541 I CB 1.595 39.465 38.000 -0.216 0.000 1.366 541 I HN 0.501 nan 8.210 nan 0.000 0.467 542 M N 6.333 125.890 119.600 -0.072 0.000 2.364 542 M HA 0.373 4.853 4.480 -0.000 0.000 0.334 542 M C -1.869 174.428 176.300 -0.006 0.000 1.107 542 M CA -0.662 54.609 55.300 -0.049 0.000 0.988 542 M CB 1.788 34.370 32.600 -0.029 0.000 1.673 542 M HN 0.519 nan 8.290 nan 0.000 0.441 543 Y N 3.497 123.712 120.300 -0.141 0.000 2.328 543 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 543 Y C -1.315 174.548 175.900 -0.061 0.000 0.960 543 Y CA -1.412 56.614 58.100 -0.123 0.000 1.134 543 Y CB 1.510 39.890 38.460 -0.134 0.000 1.166 543 Y HN 0.685 nan 8.280 nan 0.000 0.464 544 A N 8.833 131.506 122.820 -0.244 0.000 2.943 544 A HA 0.544 4.864 4.320 -0.000 0.000 0.327 544 A C -3.103 174.301 177.584 -0.301 0.000 1.141 544 A CA -1.484 50.397 52.037 -0.260 0.000 0.773 544 A CB 0.043 19.008 19.000 -0.057 0.000 1.143 544 A HN 0.469 nan 8.150 nan 0.000 0.463 545 P HA 0.331 nan 4.420 nan 0.000 0.279 545 P C 0.602 177.860 177.300 -0.070 0.000 1.239 545 P CA 0.166 63.101 63.100 -0.276 0.000 0.789 545 P CB 1.030 32.545 31.700 -0.308 0.000 0.933 546 T N -0.108 114.450 114.554 0.006 0.000 2.802 546 T HA 0.081 4.431 4.350 -0.000 0.000 0.305 546 T C -0.023 174.782 174.700 0.175 0.000 1.053 546 T CA -0.803 61.377 62.100 0.134 0.000 1.058 546 T CB 0.487 69.474 68.868 0.198 0.000 0.988 546 T HN 0.428 nan 8.240 nan 0.000 0.539 547 W N 1.776 123.105 121.300 0.049 0.000 2.202 547 W HA 0.433 5.093 4.660 0.000 0.000 0.332 547 W C -0.671 175.873 176.519 0.042 0.000 1.263 547 W CA -0.945 56.398 57.345 -0.003 0.000 1.223 547 W CB 0.520 29.883 29.460 -0.162 0.000 1.128 547 W HN 0.734 nan 8.180 nan 0.000 0.573 548 R N 4.149 124.156 120.500 -0.821 0.000 2.502 548 R HA 0.081 4.421 4.340 -0.000 0.000 0.300 548 R C 0.683 176.482 176.300 -0.835 0.000 0.984 548 R CA -0.660 55.120 56.100 -0.534 0.000 0.882 548 R CB 1.680 31.840 30.300 -0.232 0.000 1.180 548 R HN 0.373 nan 8.270 nan 0.000 0.444 549 D N 1.209 121.441 120.400 -0.280 0.000 2.106 549 D HA -0.251 4.389 4.640 -0.000 0.000 0.191 549 D C 1.412 177.667 176.300 -0.074 0.000 0.997 549 D CA 1.627 55.613 54.000 -0.022 0.000 0.834 549 D CB 0.056 40.921 40.800 0.107 0.000 0.956 549 D HN 0.624 nan 8.370 nan 0.000 0.448 550 D N 0.864 121.220 120.400 -0.073 0.000 2.347 550 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 550 D C 1.131 177.397 176.300 -0.056 0.000 1.020 550 D CA 1.504 55.476 54.000 -0.045 0.000 0.875 550 D CB -0.200 40.580 40.800 -0.034 0.000 0.928 550 D HN 0.363 nan 8.370 nan 0.000 0.454 551 E N -1.465 118.646 120.200 -0.149 0.000 2.476 551 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 551 E C -0.087 176.455 176.600 -0.096 0.000 1.064 551 E CA -0.505 55.818 56.400 -0.128 0.000 0.866 551 E CB -0.103 29.506 29.700 -0.151 0.000 0.952 551 E HN 0.321 nan 8.360 nan 0.000 0.492 552 F N 2.130 121.968 119.950 -0.187 0.000 2.411 552 F HA 0.273 4.800 4.527 -0.000 0.000 0.355 552 F C -0.237 175.548 175.800 -0.025 0.000 1.117 552 F CA -0.796 57.172 58.000 -0.052 0.000 1.139 552 F CB 0.635 39.703 39.000 0.114 0.000 1.120 552 F HN -0.271 nan 8.300 nan 0.000 0.493 553 V N 1.280 120.852 119.914 -0.570 0.000 3.147 553 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 553 V C -0.104 175.657 176.094 -0.554 0.000 1.302 553 V CA -1.016 61.039 62.300 -0.408 0.000 1.015 553 V CB 1.139 32.830 31.823 -0.219 0.000 1.086 553 V HN 0.798 nan 8.190 nan 0.000 0.437 554 S N 1.215 116.693 115.700 -0.370 0.000 3.787 554 S HA -0.175 4.295 4.470 -0.000 0.000 0.321 554 S C 0.754 175.183 174.600 -0.285 0.000 1.119 554 S CA 1.200 59.196 58.200 -0.339 0.000 0.918 554 S CB -1.433 61.418 63.200 -0.582 0.000 0.913 554 S HN 1.575 nan 8.310 nan 0.000 0.506 555 K N -1.830 118.435 120.400 -0.225 0.000 3.548 555 K HA -0.251 4.069 4.320 -0.000 0.000 0.310 555 K C 0.952 177.440 176.600 -0.187 0.000 1.282 555 K CA 1.863 58.102 56.287 -0.080 0.000 1.008 555 K CB -1.730 30.776 32.500 0.011 0.000 1.265 555 K HN 1.699 nan 8.250 nan 0.000 0.430 556 G N -0.740 107.761 108.800 -0.499 0.000 2.141 556 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.231 556 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.231 556 G C 0.770 175.586 174.900 -0.141 0.000 0.984 556 G CA 0.487 45.355 45.100 -0.388 0.000 0.660 556 G HN 0.112 nan 8.290 nan 0.000 0.525 557 K N -0.443 119.878 120.400 -0.132 0.000 1.984 557 K HA 0.024 4.344 4.320 -0.000 0.000 0.209 557 K C 0.989 177.654 176.600 0.109 0.000 1.046 557 K CA 1.824 58.128 56.287 0.029 0.000 0.934 557 K CB -0.234 32.343 32.500 0.127 0.000 0.717 557 K HN 0.849 nan 8.250 nan 0.000 0.438 558 Y N 0.806 121.091 120.300 -0.024 0.000 2.326 558 Y HA 0.451 5.001 4.550 -0.000 0.000 0.329 558 Y C -0.453 175.445 175.900 -0.004 0.000 0.973 558 Y CA -2.564 55.532 58.100 -0.007 0.000 1.162 558 Y CB 0.416 38.878 38.460 0.002 0.000 1.147 558 Y HN -0.200 nan 8.280 nan 0.000 0.456 559 L N 0.745 121.999 121.223 0.052 0.000 2.416 559 L HA 0.608 4.948 4.340 -0.000 0.000 0.262 559 L C -0.512 176.437 176.870 0.132 0.000 1.093 559 L CA -1.605 53.254 54.840 0.033 0.000 0.801 559 L CB 0.092 42.172 42.059 0.035 0.000 1.191 559 L HN 0.654 nan 8.230 nan 0.000 0.459 560 F N 1.567 121.519 119.950 0.003 0.000 2.427 560 F HA 0.315 4.842 4.527 -0.000 0.000 0.352 560 F C 0.877 176.692 175.800 0.025 0.000 1.100 560 F CA -0.373 57.644 58.000 0.027 0.000 1.191 560 F CB 0.471 39.475 39.000 0.007 0.000 1.128 560 F HN 0.810 nan 8.300 nan 0.000 0.533 561 E N 5.517 125.395 120.200 -0.537 0.000 2.534 561 E HA -0.015 4.335 4.350 -0.000 0.000 0.264 561 E C -0.524 175.988 176.600 -0.147 0.000 0.981 561 E CA -0.364 55.840 56.400 -0.327 0.000 0.948 561 E CB 0.270 29.725 29.700 -0.409 0.000 0.934 561 E HN 0.604 nan 8.360 nan 0.000 0.459 562 L N 2.346 123.544 121.223 -0.043 0.000 2.559 562 L HA -0.091 4.249 4.340 -0.000 0.000 0.282 562 L C 1.354 178.219 176.870 -0.007 0.000 1.232 562 L CA -0.062 54.788 54.840 0.018 0.000 0.885 562 L CB -0.138 41.957 42.059 0.059 0.000 1.131 562 L HN 0.581 nan 8.230 nan 0.000 0.498 563 K N 2.231 122.599 120.400 -0.053 0.000 2.360 563 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 563 K C 1.642 178.245 176.600 0.005 0.000 1.046 563 K CA 0.930 57.159 56.287 -0.096 0.000 0.940 563 K CB -0.157 31.998 32.500 -0.576 0.000 0.748 563 K HN 0.574 nan 8.250 nan 0.000 0.465 564 I N 0.258 120.822 120.570 -0.011 0.000 2.614 564 I HA -0.212 3.958 4.170 -0.000 0.000 0.258 564 I C -0.347 175.545 176.117 -0.375 0.000 1.189 564 I CA 0.640 61.721 61.300 -0.365 0.000 1.462 564 I CB 0.221 37.876 38.000 -0.576 0.000 1.092 564 I HN 0.331 nan 8.210 nan 0.000 0.442 565 D N 0.438 120.719 120.400 -0.198 0.000 3.585 565 D HA -0.178 4.462 4.640 -0.000 0.000 0.251 565 D C 0.807 177.026 176.300 -0.135 0.000 1.065 565 D CA 0.267 54.194 54.000 -0.121 0.000 1.048 565 D CB -1.069 39.697 40.800 -0.057 0.000 0.952 565 D HN 0.260 nan 8.370 nan 0.000 0.421 566 L N 1.115 122.233 121.223 -0.175 0.000 2.042 566 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 566 L C 2.230 179.021 176.870 -0.131 0.000 1.076 566 L CA 1.411 56.090 54.840 -0.269 0.000 0.749 566 L CB -0.278 41.358 42.059 -0.704 0.000 0.893 566 L HN 0.334 nan 8.230 nan 0.000 0.432 567 D N 0.058 120.474 120.400 0.027 0.000 2.106 567 D HA -0.232 4.408 4.640 -0.000 0.000 0.191 567 D C 1.898 178.258 176.300 0.100 0.000 0.997 567 D CA 1.618 55.724 54.000 0.178 0.000 0.834 567 D CB -0.190 40.709 40.800 0.165 0.000 0.956 567 D HN 0.260 nan 8.370 nan 0.000 0.448 568 N N 0.143 118.881 118.700 0.063 0.000 2.084 568 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 568 N C 2.050 177.554 175.510 -0.010 0.000 1.030 568 N CA 0.833 53.914 53.050 0.052 0.000 0.849 568 N CB -0.342 38.245 38.487 0.167 0.000 1.012 568 N HN 0.121 nan 8.380 nan 0.000 0.423 569 L N -0.790 120.418 121.223 -0.027 0.000 2.079 569 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 569 L C 2.035 178.862 176.870 -0.071 0.000 1.081 569 L CA 1.093 55.931 54.840 -0.005 0.000 0.752 569 L CB -0.607 41.496 42.059 0.073 0.000 0.896 569 L HN 0.320 nan 8.230 nan 0.000 0.433 570 Y N 1.127 121.149 120.300 -0.462 0.000 2.145 570 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 570 Y C 2.606 178.226 175.900 -0.466 0.000 1.145 570 Y CA 1.430 58.956 58.100 -0.957 0.000 1.148 570 Y CB -0.287 37.826 38.460 -0.578 0.000 0.981 570 Y HN 0.002 nan 8.280 nan 0.000 0.507 571 K N -0.381 119.881 120.400 -0.231 0.000 2.113 571 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 571 K C 1.859 178.348 176.600 -0.185 0.000 1.047 571 K CA 1.748 57.901 56.287 -0.223 0.000 0.928 571 K CB 0.011 32.444 32.500 -0.110 0.000 0.716 571 K HN 0.339 nan 8.250 nan 0.000 0.446 572 E N -0.304 119.814 120.200 -0.136 0.000 2.216 572 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 572 E C 1.645 178.217 176.600 -0.046 0.000 0.973 572 E CA 0.745 57.095 56.400 -0.084 0.000 0.851 572 E CB 0.461 30.118 29.700 -0.072 0.000 0.804 572 E HN 0.282 nan 8.360 nan 0.000 0.477 573 L N -1.130 120.073 121.223 -0.032 0.000 3.039 573 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 573 L C 2.039 179.008 176.870 0.166 0.000 1.169 573 L CA 0.280 55.202 54.840 0.138 0.000 0.986 573 L CB 0.228 42.382 42.059 0.159 0.000 1.377 573 L HN 0.016 nan 8.230 nan 0.000 0.575 574 G N 0.501 109.239 108.800 -0.103 0.000 2.517 574 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.222 574 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.222 574 G C 1.035 175.942 174.900 0.012 0.000 1.109 574 G CA 1.283 46.282 45.100 -0.168 0.000 0.746 574 G HN 0.276 nan 8.290 nan 0.000 0.576 575 D N -0.027 120.364 120.400 -0.015 0.000 2.301 575 D HA 0.024 4.664 4.640 -0.000 0.000 0.206 575 D C 1.618 177.924 176.300 0.010 0.000 0.979 575 D CA 0.531 54.525 54.000 -0.010 0.000 0.874 575 D CB 0.081 40.854 40.800 -0.046 0.000 0.968 575 D HN 0.199 nan 8.370 nan 0.000 0.510 576 D N -0.996 119.424 120.400 0.033 0.000 2.324 576 D HA 0.018 4.658 4.640 -0.000 0.000 0.212 576 D C 0.177 176.345 176.300 -0.221 0.000 0.984 576 D CA 0.449 54.381 54.000 -0.114 0.000 0.885 576 D CB 0.551 41.244 40.800 -0.180 0.000 0.996 576 D HN 0.228 nan 8.370 nan 0.000 0.505 577 Y N -0.247 120.110 120.300 0.095 0.000 2.549 577 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 577 Y C -0.021 175.973 175.900 0.157 0.000 1.053 577 Y CA -1.057 57.101 58.100 0.098 0.000 1.105 577 Y CB 2.212 40.714 38.460 0.070 0.000 1.258 577 Y HN -0.382 nan 8.280 nan 0.000 0.478 578 V N 3.849 123.889 119.914 0.211 0.000 2.715 578 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 578 V C -1.035 174.984 176.094 -0.126 0.000 1.054 578 V CA -1.008 61.313 62.300 0.036 0.000 0.928 578 V CB 1.928 33.765 31.823 0.024 0.000 1.007 578 V HN 0.693 nan 8.190 nan 0.000 0.437 579 I N 6.152 126.473 120.570 -0.416 0.000 2.436 579 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 579 I C -1.234 174.713 176.117 -0.283 0.000 1.010 579 I CA -0.737 60.338 61.300 -0.374 0.000 1.098 579 I CB 1.449 39.126 38.000 -0.538 0.000 1.266 579 I HN 0.517 nan 8.210 nan 0.000 0.434 580 L N 8.118 129.243 121.223 -0.163 0.000 2.260 580 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 580 L C -0.600 176.228 176.870 -0.071 0.000 1.057 580 L CA -0.615 54.154 54.840 -0.119 0.000 0.811 580 L CB 1.008 43.003 42.059 -0.107 0.000 1.184 580 L HN 0.499 nan 8.230 nan 0.000 0.429 581 L N 4.849 126.035 121.223 -0.060 0.000 2.261 581 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 581 L C 0.320 177.171 176.870 -0.032 0.000 1.059 581 L CA -0.222 54.610 54.840 -0.012 0.000 0.816 581 L CB 0.728 42.788 42.059 0.001 0.000 1.191 581 L HN 0.573 nan 8.230 nan 0.000 0.431 582 R N 4.887 125.353 120.500 -0.056 0.000 2.278 582 R HA 0.483 4.823 4.340 -0.000 0.000 0.322 582 R C -0.653 175.618 176.300 -0.049 0.000 1.058 582 R CA -0.396 55.675 56.100 -0.048 0.000 0.991 582 R CB 0.510 30.778 30.300 -0.054 0.000 1.140 582 R HN 0.485 nan 8.270 nan 0.000 0.518 583 M N 1.671 121.272 119.600 0.002 0.000 2.762 583 M HA 0.254 4.734 4.480 -0.000 0.000 0.306 583 M C 0.207 176.584 176.300 0.128 0.000 1.223 583 M CA -0.906 54.427 55.300 0.055 0.000 0.896 583 M CB 1.002 33.647 32.600 0.075 0.000 1.684 583 M HN 0.517 nan 8.290 nan 0.000 0.491 584 H N 1.321 120.471 119.070 0.133 0.000 2.790 584 H HA -0.029 4.527 4.556 -0.000 0.000 0.358 584 H C 0.340 175.718 175.328 0.083 0.000 1.103 584 H CA 0.561 56.687 56.048 0.130 0.000 1.426 584 H CB 0.747 30.657 29.762 0.248 0.000 1.424 584 H HN 0.726 nan 8.280 nan 0.000 0.599 585 Y N 3.612 123.551 120.300 -0.602 0.000 2.384 585 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 585 Y C 1.663 177.509 175.900 -0.090 0.000 1.152 585 Y CA 1.000 58.914 58.100 -0.311 0.000 1.258 585 Y CB -0.425 37.822 38.460 -0.354 0.000 0.979 585 Y HN 0.493 nan 8.280 nan 0.000 0.549 586 L N -0.139 120.747 121.223 -0.562 0.000 2.240 586 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 586 L C 2.255 179.248 176.870 0.205 0.000 1.106 586 L CA 0.785 55.540 54.840 -0.142 0.000 0.793 586 L CB -0.238 41.818 42.059 -0.006 0.000 0.927 586 L HN 0.314 nan 8.230 nan 0.000 0.446 587 I N -1.490 119.261 120.570 0.302 0.000 2.584 587 I HA -0.194 3.976 4.170 -0.000 0.000 0.255 587 I C 2.709 178.916 176.117 0.151 0.000 1.145 587 I CA 0.555 62.000 61.300 0.242 0.000 1.462 587 I CB -0.058 38.096 38.000 0.256 0.000 1.102 587 I HN 0.150 nan 8.210 nan 0.000 0.433 588 S N 2.382 118.160 115.700 0.129 0.000 2.353 588 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 588 S C 1.538 176.196 174.600 0.097 0.000 1.035 588 S CA 2.297 60.558 58.200 0.101 0.000 1.025 588 S CB -0.458 62.798 63.200 0.093 0.000 0.902 588 S HN 0.586 nan 8.310 nan 0.000 0.440 589 N N 1.305 120.072 118.700 0.112 0.000 2.515 589 N HA 0.232 4.972 4.740 -0.000 0.000 0.191 589 N C 0.717 176.283 175.510 0.094 0.000 1.182 589 N CA 0.767 53.877 53.050 0.101 0.000 0.879 589 N CB -0.230 38.324 38.487 0.112 0.000 0.984 589 N HN 0.417 nan 8.380 nan 0.000 0.453 590 A N -0.165 122.713 122.820 0.097 0.000 2.167 590 A HA 0.289 4.609 4.320 -0.000 0.000 0.208 590 A C 0.623 178.255 177.584 0.080 0.000 1.198 590 A CA -0.380 51.709 52.037 0.088 0.000 0.863 590 A CB 0.179 19.229 19.000 0.084 0.000 0.904 590 A HN 0.259 nan 8.150 nan 0.000 0.484 591 L N 1.949 123.219 121.223 0.078 0.000 2.477 591 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 591 L C -0.736 176.172 176.870 0.063 0.000 1.157 591 L CA -0.132 54.749 54.840 0.069 0.000 0.889 591 L CB 0.480 42.579 42.059 0.067 0.000 1.158 591 L HN 0.215 nan 8.230 nan 0.000 0.473 592 D N 4.419 124.855 120.400 0.060 0.000 2.274 592 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 592 D C 0.279 176.624 176.300 0.076 0.000 1.104 592 D CA -0.113 53.916 54.000 0.049 0.000 0.840 592 D CB 1.244 42.060 40.800 0.027 0.000 1.100 592 D HN 0.361 nan 8.370 nan 0.000 0.477 593 L N 2.296 123.561 121.223 0.070 0.000 3.014 593 L HA 0.189 4.529 4.340 -0.000 0.000 0.263 593 L C 0.106 176.993 176.870 0.029 0.000 1.207 593 L CA -0.185 54.736 54.840 0.134 0.000 1.017 593 L CB 0.369 42.497 42.059 0.114 0.000 1.360 593 L HN 0.217 nan 8.230 nan 0.000 0.560 594 S N 0.761 116.429 115.700 -0.053 0.000 2.481 594 S HA 0.422 4.892 4.470 -0.000 0.000 0.282 594 S C 1.141 175.560 174.600 -0.302 0.000 1.243 594 S CA 0.544 58.670 58.200 -0.124 0.000 1.078 594 S CB 0.969 64.115 63.200 -0.089 0.000 0.916 594 S HN 0.604 nan 8.310 nan 0.000 0.495 595 G N 1.988 110.575 108.800 -0.355 0.000 2.260 595 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.179 595 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.179 595 G C -0.056 174.392 174.900 -0.752 0.000 1.002 595 G CA -0.488 44.266 45.100 -0.578 0.000 0.677 595 G HN 0.661 nan 8.290 nan 0.000 0.486 596 Y N 1.839 122.022 120.300 -0.196 0.000 2.767 596 Y HA 0.300 4.850 4.550 -0.000 0.000 0.254 596 Y C 0.753 176.595 175.900 -0.097 0.000 1.133 596 Y CA -0.876 57.056 58.100 -0.280 0.000 1.225 596 Y CB 0.204 38.568 38.460 -0.160 0.000 1.312 596 Y HN 0.325 nan 8.280 nan 0.000 0.560 597 E N 1.228 121.451 120.200 0.039 0.000 2.529 597 E HA -0.094 4.256 4.350 -0.000 0.000 0.259 597 E C 0.161 176.823 176.600 0.103 0.000 0.966 597 E CA 0.439 56.873 56.400 0.056 0.000 0.937 597 E CB 0.377 30.093 29.700 0.026 0.000 0.923 597 E HN 0.365 nan 8.360 nan 0.000 0.468 598 N N 0.393 119.150 118.700 0.094 0.000 2.965 598 N HA -0.235 4.505 4.740 -0.000 0.000 0.232 598 N C 0.009 175.643 175.510 0.207 0.000 0.913 598 N CA 1.472 54.593 53.050 0.118 0.000 0.981 598 N CB -1.183 37.375 38.487 0.118 0.000 1.077 598 N HN 0.591 nan 8.380 nan 0.000 0.589 599 F N 0.306 120.285 119.950 0.048 0.000 2.536 599 F HA 0.522 5.049 4.527 -0.000 0.000 0.278 599 F C 0.506 176.300 175.800 -0.011 0.000 0.945 599 F CA 1.114 59.147 58.000 0.055 0.000 1.244 599 F CB -0.043 38.994 39.000 0.061 0.000 1.118 599 F HN 0.003 nan 8.300 nan 0.000 0.725 600 A N 2.435 125.092 122.820 -0.272 0.000 2.267 600 A HA 0.631 4.951 4.320 -0.000 0.000 0.315 600 A C -1.085 176.411 177.584 -0.146 0.000 1.297 600 A CA -0.504 51.304 52.037 -0.382 0.000 0.865 600 A CB -0.183 18.600 19.000 -0.362 0.000 1.165 600 A HN 0.172 nan 8.150 nan 0.000 0.513 601 I N 1.753 122.236 120.570 -0.146 0.000 2.412 601 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 601 I C -0.240 175.843 176.117 -0.058 0.000 0.987 601 I CA -0.805 60.452 61.300 -0.073 0.000 1.180 601 I CB 1.515 39.473 38.000 -0.069 0.000 1.340 601 I HN 0.547 nan 8.210 nan 0.000 0.455 602 D N 4.612 124.999 120.400 -0.022 0.000 2.277 602 D HA 0.212 4.852 4.640 -0.000 0.000 0.249 602 D C -0.069 176.233 176.300 0.004 0.000 1.134 602 D CA 0.102 54.099 54.000 -0.005 0.000 0.863 602 D CB 1.767 42.578 40.800 0.018 0.000 1.143 602 D HN 0.280 nan 8.370 nan 0.000 0.458 603 V N 3.366 123.279 119.914 -0.002 0.000 3.017 603 V HA 0.059 4.179 4.120 -0.000 0.000 0.354 603 V C 1.149 177.269 176.094 0.043 0.000 1.389 603 V CA 0.087 62.392 62.300 0.008 0.000 1.163 603 V CB 0.182 31.957 31.823 -0.079 0.000 1.178 603 V HN 0.534 nan 8.190 nan 0.000 0.547 604 S N 1.064 116.789 115.700 0.043 0.000 2.461 604 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 604 S C 1.525 176.155 174.600 0.051 0.000 1.005 604 S CA 0.955 59.180 58.200 0.041 0.000 0.942 604 S CB -0.113 63.114 63.200 0.045 0.000 0.776 604 S HN 0.708 nan 8.310 nan 0.000 0.514 605 N N 0.165 118.907 118.700 0.070 0.000 2.280 605 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 605 N C -0.180 175.372 175.510 0.070 0.000 1.109 605 N CA -0.058 53.021 53.050 0.048 0.000 0.855 605 N CB 0.059 38.564 38.487 0.030 0.000 0.974 605 N HN 0.411 nan 8.380 nan 0.000 0.482 606 Y N 3.193 123.487 120.300 -0.011 0.000 2.717 606 Y HA -0.124 4.426 4.550 -0.000 0.000 0.330 606 Y C 1.433 177.324 175.900 -0.017 0.000 1.217 606 Y CA 0.107 58.205 58.100 -0.004 0.000 1.506 606 Y CB 0.498 38.951 38.460 -0.012 0.000 1.268 606 Y HN 0.109 nan 8.280 nan 0.000 0.561 607 N N 1.810 120.327 118.700 -0.305 0.000 2.300 607 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 607 N C -0.430 175.053 175.510 -0.046 0.000 1.016 607 N CA 0.927 53.887 53.050 -0.150 0.000 0.876 607 N CB 0.033 38.413 38.487 -0.177 0.000 0.979 607 N HN 0.548 nan 8.380 nan 0.000 0.432 608 D N 0.407 120.795 120.400 -0.019 0.000 2.464 608 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 608 D C 0.293 176.734 176.300 0.235 0.000 1.104 608 D CA -0.326 53.763 54.000 0.149 0.000 0.883 608 D CB 1.749 42.637 40.800 0.147 0.000 1.050 608 D HN -0.133 nan 8.370 nan 0.000 0.524 609 V N 3.434 123.395 119.914 0.077 0.000 2.759 609 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 609 V C 1.902 177.757 176.094 -0.399 0.000 1.080 609 V CA 1.673 63.872 62.300 -0.169 0.000 1.101 609 V CB 0.074 31.771 31.823 -0.210 0.000 0.698 609 V HN 0.439 nan 8.190 nan 0.000 0.477 610 S N -0.144 115.515 115.700 -0.069 0.000 2.368 610 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 610 S C 1.733 176.406 174.600 0.121 0.000 1.029 610 S CA 1.704 59.953 58.200 0.081 0.000 0.988 610 S CB -0.219 63.097 63.200 0.192 0.000 0.838 610 S HN 0.750 nan 8.310 nan 0.000 0.462 611 E N 1.048 121.333 120.200 0.141 0.000 2.085 611 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 611 E C 1.977 178.567 176.600 -0.018 0.000 0.994 611 E CA 0.952 57.417 56.400 0.109 0.000 0.801 611 E CB -0.342 29.457 29.700 0.164 0.000 0.743 611 E HN 0.417 nan 8.360 nan 0.000 0.453 612 L N 0.083 121.214 121.223 -0.153 0.000 2.131 612 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 612 L C 2.248 179.124 176.870 0.010 0.000 1.092 612 L CA 0.758 55.467 54.840 -0.218 0.000 0.759 612 L CB -0.358 41.492 42.059 -0.347 0.000 0.903 612 L HN 0.105 nan 8.230 nan 0.000 0.435 613 F N -0.087 119.941 119.950 0.130 0.000 2.134 613 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 613 F C 2.365 178.298 175.800 0.221 0.000 1.097 613 F CA 0.884 59.047 58.000 0.272 0.000 1.264 613 F CB -0.966 38.237 39.000 0.339 0.000 1.001 613 F HN -0.062 nan 8.300 nan 0.000 0.479 614 L N 0.309 121.724 121.223 0.320 0.000 2.043 614 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 614 L C 2.144 179.101 176.870 0.146 0.000 1.075 614 L CA 1.636 56.597 54.840 0.202 0.000 0.752 614 L CB -0.742 41.418 42.059 0.167 0.000 0.891 614 L HN 0.222 nan 8.230 nan 0.000 0.432 615 I N -4.354 116.278 120.570 0.104 0.000 3.735 615 I HA 0.103 4.273 4.170 -0.000 0.000 0.310 615 I C 0.444 176.622 176.117 0.103 0.000 1.270 615 I CA -0.059 61.279 61.300 0.064 0.000 1.207 615 I CB 0.081 38.077 38.000 -0.007 0.000 1.013 615 I HN -0.062 nan 8.210 nan 0.000 0.452 616 S N 1.759 117.577 115.700 0.196 0.000 2.480 616 S HA 0.242 4.712 4.470 -0.000 0.000 0.286 616 S C 0.485 175.250 174.600 0.275 0.000 1.180 616 S CA -0.561 57.779 58.200 0.232 0.000 1.075 616 S CB 1.307 64.685 63.200 0.297 0.000 0.996 616 S HN 0.306 nan 8.310 nan 0.000 0.487 617 D N 0.970 121.498 120.400 0.214 0.000 2.333 617 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 617 D C 0.726 177.184 176.300 0.263 0.000 0.984 617 D CA 0.580 54.710 54.000 0.216 0.000 0.873 617 D CB 0.257 41.171 40.800 0.191 0.000 0.935 617 D HN 0.651 nan 8.370 nan 0.000 0.521 618 C N -1.371 118.075 119.300 0.242 0.000 3.292 618 C HA 0.617 5.077 4.460 -0.000 0.000 0.338 618 C C -1.420 173.520 174.990 -0.084 0.000 1.323 618 C CA -1.241 57.903 59.018 0.210 0.000 1.232 618 C CB 0.946 28.840 27.740 0.257 0.000 1.517 618 C HN 0.077 nan 8.230 nan 0.000 0.470 619 L N 2.454 123.483 121.223 -0.324 0.000 2.305 619 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 619 L C -0.795 175.911 176.870 -0.273 0.000 1.013 619 L CA -0.776 53.748 54.840 -0.525 0.000 0.819 619 L CB 1.229 42.624 42.059 -1.106 0.000 1.227 619 L HN 0.766 nan 8.230 nan 0.000 0.417 620 I N 4.256 124.727 120.570 -0.165 0.000 2.312 620 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 620 I C 0.186 176.309 176.117 0.009 0.000 1.008 620 I CA 0.016 61.261 61.300 -0.091 0.000 1.226 620 I CB 1.720 39.669 38.000 -0.084 0.000 1.371 620 I HN 0.540 nan 8.210 nan 0.000 0.468 621 T N 2.952 117.414 114.554 -0.153 0.000 2.626 621 T HA 0.437 4.787 4.350 -0.000 0.000 0.279 621 T C -0.645 174.049 174.700 -0.009 0.000 0.983 621 T CA -0.174 61.886 62.100 -0.068 0.000 1.059 621 T CB 1.733 70.540 68.868 -0.102 0.000 1.396 621 T HN 0.758 nan 8.240 nan 0.000 0.519 622 D N -0.937 119.433 120.400 -0.051 0.000 2.957 622 D HA 0.167 4.807 4.640 -0.000 0.000 0.175 622 D C -0.545 175.619 176.300 -0.227 0.000 1.502 622 D CA 0.170 54.013 54.000 -0.261 0.000 1.524 622 D CB 0.020 40.320 40.800 -0.833 0.000 1.300 622 D HN 0.575 nan 8.370 nan 0.000 0.241 623 Y N 0.586 120.951 120.300 0.107 0.000 2.836 623 Y HA 0.696 5.246 4.550 -0.000 0.000 0.359 623 Y C -0.063 175.873 175.900 0.060 0.000 1.060 623 Y CA -0.955 57.180 58.100 0.058 0.000 1.161 623 Y CB 1.200 39.655 38.460 -0.008 0.000 1.225 623 Y HN 0.023 nan 8.280 nan 0.000 0.621 624 S N 0.179 115.974 115.700 0.159 0.000 2.570 624 S HA 0.255 4.725 4.470 -0.000 0.000 0.286 624 S C 0.856 175.550 174.600 0.156 0.000 1.099 624 S CA -0.500 57.794 58.200 0.157 0.000 0.913 624 S CB 1.746 65.022 63.200 0.126 0.000 1.085 624 S HN 0.460 nan 8.310 nan 0.000 0.480 625 S N 2.304 118.161 115.700 0.263 0.000 2.555 625 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 625 S C 1.636 176.453 174.600 0.362 0.000 0.978 625 S CA 1.240 59.694 58.200 0.423 0.000 0.934 625 S CB -0.749 62.708 63.200 0.428 0.000 0.766 625 S HN 0.874 nan 8.310 nan 0.000 0.533 626 V N 0.855 120.908 119.914 0.233 0.000 2.719 626 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 626 V C 2.363 178.510 176.094 0.088 0.000 1.065 626 V CA 1.360 63.803 62.300 0.238 0.000 1.086 626 V CB -1.358 30.663 31.823 0.330 0.000 0.700 626 V HN 0.712 nan 8.190 nan 0.000 0.467 627 M N -0.494 119.095 119.600 -0.019 0.000 2.195 627 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 627 M C 2.051 178.355 176.300 0.006 0.000 1.066 627 M CA 2.311 57.547 55.300 -0.105 0.000 1.089 627 M CB -1.164 31.338 32.600 -0.163 0.000 1.377 627 M HN 0.288 nan 8.290 nan 0.000 0.411 628 F N 1.683 121.774 119.950 0.235 0.000 2.146 628 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 628 F C 2.277 178.207 175.800 0.217 0.000 1.096 628 F CA 1.382 59.529 58.000 0.244 0.000 1.275 628 F CB -0.898 38.148 39.000 0.076 0.000 1.008 628 F HN 0.235 nan 8.300 nan 0.000 0.480 629 D N -0.810 119.791 120.400 0.335 0.000 2.078 629 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 629 D C 2.053 178.382 176.300 0.048 0.000 0.990 629 D CA 1.457 55.595 54.000 0.231 0.000 0.827 629 D CB -0.881 40.091 40.800 0.288 0.000 0.975 629 D HN 0.312 nan 8.370 nan 0.000 0.451 630 Y N 1.802 121.874 120.300 -0.379 0.000 2.483 630 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 630 Y C 2.196 178.015 175.900 -0.134 0.000 1.143 630 Y CA 1.339 59.117 58.100 -0.536 0.000 1.289 630 Y CB -0.330 37.657 38.460 -0.789 0.000 0.983 630 Y HN -0.065 nan 8.280 nan 0.000 0.556 631 G N 0.240 109.097 108.800 0.094 0.000 2.471 631 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 631 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 631 G C 1.659 176.707 174.900 0.247 0.000 1.125 631 G CA 1.005 46.242 45.100 0.230 0.000 0.775 631 G HN 0.521 nan 8.290 nan 0.000 0.548 632 I N 0.293 120.970 120.570 0.179 0.000 2.335 632 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 632 I C 2.259 178.475 176.117 0.164 0.000 1.129 632 I CA 0.835 62.285 61.300 0.250 0.000 1.402 632 I CB -0.084 38.011 38.000 0.158 0.000 1.069 632 I HN 0.146 nan 8.210 nan 0.000 0.424 633 L N 0.127 121.304 121.223 -0.076 0.000 2.554 633 L HA 0.013 4.353 4.340 -0.000 0.000 0.226 633 L C 0.681 177.464 176.870 -0.146 0.000 1.137 633 L CA 0.249 54.995 54.840 -0.157 0.000 0.863 633 L CB -0.331 41.530 42.059 -0.331 0.000 0.985 633 L HN 0.159 nan 8.230 nan 0.000 0.451 634 K N 0.511 120.857 120.400 -0.090 0.000 3.096 634 K HA -0.201 4.119 4.320 -0.000 0.000 0.266 634 K C 0.093 176.651 176.600 -0.069 0.000 1.043 634 K CA 0.430 56.679 56.287 -0.063 0.000 0.758 634 K CB -0.930 31.483 32.500 -0.146 0.000 1.260 634 K HN 0.237 nan 8.250 nan 0.000 0.481 635 R N -0.115 120.323 120.500 -0.103 0.000 2.782 635 R HA 0.446 4.786 4.340 -0.000 0.000 0.258 635 R C -2.509 173.820 176.300 0.048 0.000 1.055 635 R CA -2.079 54.009 56.100 -0.019 0.000 1.065 635 R CB 0.696 30.975 30.300 -0.034 0.000 1.172 635 R HN -0.148 nan 8.270 nan 0.000 0.510 636 P HA 0.122 nan 4.420 nan 0.000 0.275 636 P C -1.284 175.965 177.300 -0.086 0.000 1.227 636 P CA -0.165 62.903 63.100 -0.054 0.000 0.781 636 P CB 0.857 32.546 31.700 -0.017 0.000 0.906 637 Q N 1.477 121.066 119.800 -0.351 0.000 2.399 637 Q HA 0.647 4.987 4.340 -0.000 0.000 0.276 637 Q C -1.036 174.473 176.000 -0.819 0.000 1.098 637 Q CA -0.564 54.972 55.803 -0.445 0.000 0.827 637 Q CB 1.963 30.441 28.738 -0.433 0.000 1.386 637 Q HN 0.352 nan 8.270 nan 0.000 0.443 638 F N 0.393 119.920 119.950 -0.705 0.000 2.588 638 F HA 0.556 5.083 4.527 -0.000 0.000 0.314 638 F C -0.868 174.408 175.800 -0.874 0.000 1.069 638 F CA -0.838 56.854 58.000 -0.513 0.000 0.931 638 F CB 1.521 40.375 39.000 -0.244 0.000 1.260 638 F HN 0.378 nan 8.300 nan 0.000 0.465 639 F N 2.418 122.483 119.950 0.191 0.000 2.513 639 F HA 0.279 4.806 4.527 -0.000 0.000 0.358 639 F C -0.447 175.516 175.800 0.272 0.000 1.118 639 F CA -0.689 57.389 58.000 0.130 0.000 1.037 639 F CB 1.183 40.173 39.000 -0.016 0.000 1.276 639 F HN 0.379 nan 8.300 nan 0.000 0.446 640 F N 3.623 123.670 119.950 0.161 0.000 2.573 640 F HA 0.568 5.095 4.527 -0.000 0.000 0.349 640 F C 0.501 176.383 175.800 0.137 0.000 1.213 640 F CA -0.719 57.386 58.000 0.174 0.000 1.300 640 F CB -0.014 39.056 39.000 0.117 0.000 1.661 640 F HN 0.535 nan 8.300 nan 0.000 0.616 641 A N 4.793 127.631 122.820 0.030 0.000 2.990 641 A HA 0.091 4.411 4.320 -0.000 0.000 0.282 641 A C 0.508 177.956 177.584 -0.226 0.000 1.688 641 A CA -0.515 51.410 52.037 -0.187 0.000 1.391 641 A CB -1.053 18.004 19.000 0.094 0.000 1.112 641 A HN 0.931 nan 8.150 nan 0.000 0.588 642 Y N 0.631 120.627 120.300 -0.506 0.000 2.314 642 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 642 Y C 1.135 176.952 175.900 -0.140 0.000 1.129 642 Y CA 0.802 58.675 58.100 -0.380 0.000 1.201 642 Y CB -0.277 37.829 38.460 -0.591 0.000 0.999 642 Y HN 0.536 nan 8.280 nan 0.000 0.541 643 D N 0.495 120.670 120.400 -0.376 0.000 2.427 643 D HA 0.001 4.641 4.640 -0.000 0.000 0.224 643 D C 1.382 177.634 176.300 -0.080 0.000 1.157 643 D CA -0.195 53.714 54.000 -0.150 0.000 0.828 643 D CB -0.813 39.868 40.800 -0.199 0.000 0.974 643 D HN 0.586 nan 8.370 nan 0.000 0.498 644 I N 0.504 121.040 120.570 -0.056 0.000 2.850 644 I HA -0.273 3.897 4.170 -0.000 0.000 0.266 644 I C 0.360 176.471 176.117 -0.010 0.000 1.257 644 I CA 1.223 62.511 61.300 -0.020 0.000 1.465 644 I CB 0.210 38.239 38.000 0.047 0.000 1.091 644 I HN -0.152 nan 8.210 nan 0.000 0.467 645 D N 0.390 120.795 120.400 0.008 0.000 2.162 645 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 645 D C 2.053 178.354 176.300 0.001 0.000 0.964 645 D CA 0.705 54.709 54.000 0.006 0.000 0.847 645 D CB -0.025 40.785 40.800 0.016 0.000 0.988 645 D HN 0.220 nan 8.370 nan 0.000 0.480 646 K N 0.254 120.666 120.400 0.020 0.000 2.015 646 K HA -0.172 4.148 4.320 -0.000 0.000 0.216 646 K C 0.470 177.071 176.600 0.002 0.000 1.052 646 K CA 0.865 57.163 56.287 0.020 0.000 0.937 646 K CB -0.540 31.995 32.500 0.058 0.000 0.719 646 K HN 0.204 nan 8.250 nan 0.000 0.446 647 Y N 2.784 122.962 120.300 -0.203 0.000 2.852 647 Y HA -0.126 4.424 4.550 -0.000 0.000 0.342 647 Y C -0.160 175.562 175.900 -0.297 0.000 1.128 647 Y CA 0.374 58.291 58.100 -0.305 0.000 2.007 647 Y CB -1.506 36.659 38.460 -0.493 0.000 2.100 647 Y HN 0.254 nan 8.280 nan 0.000 0.405 648 D N -0.345 119.953 120.400 -0.170 0.000 3.077 648 D HA -0.339 4.301 4.640 -0.000 0.000 0.217 648 D C 1.043 177.262 176.300 -0.134 0.000 1.162 648 D CA 1.226 55.120 54.000 -0.177 0.000 0.943 648 D CB -0.785 39.866 40.800 -0.247 0.000 1.122 648 D HN 0.670 nan 8.370 nan 0.000 0.413 649 K N -2.891 117.449 120.400 -0.100 0.000 11.134 649 K HA -0.254 4.066 4.320 -0.000 0.000 0.527 649 K C 1.219 177.773 176.600 -0.076 0.000 0.391 649 K CA 2.181 58.426 56.287 -0.070 0.000 1.928 649 K CB -1.845 30.621 32.500 -0.055 0.000 0.781 649 K HN 0.311 nan 8.250 nan 0.000 1.243 650 G N 1.972 110.723 108.800 -0.083 0.000 4.291 650 G HA2 0.430 4.390 3.960 -0.000 0.000 0.304 650 G HA3 0.430 4.390 3.960 -0.000 0.000 0.304 650 G C -0.026 174.806 174.900 -0.114 0.000 1.264 650 G CA -0.223 44.832 45.100 -0.074 0.000 1.039 650 G HN 0.324 nan 8.290 nan 0.000 0.578 651 L N -0.589 120.517 121.223 -0.195 0.000 2.559 651 L HA 0.305 4.645 4.340 -0.000 0.000 0.274 651 L C 0.769 177.488 176.870 -0.251 0.000 1.205 651 L CA -0.107 54.567 54.840 -0.276 0.000 0.907 651 L CB 0.479 42.271 42.059 -0.444 0.000 1.153 651 L HN 0.194 nan 8.230 nan 0.000 0.490 652 R N 3.750 124.150 120.500 -0.166 0.000 2.507 652 R HA 0.189 4.529 4.340 -0.000 0.000 0.298 652 R C 1.456 177.695 176.300 -0.102 0.000 0.999 652 R CA 0.394 56.443 56.100 -0.084 0.000 1.082 652 R CB 0.494 30.769 30.300 -0.041 0.000 1.246 652 R HN 0.934 nan 8.270 nan 0.000 0.553 653 G N 0.526 109.216 108.800 -0.184 0.000 2.990 653 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.206 653 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.206 653 G C -0.137 174.802 174.900 0.065 0.000 1.169 653 G CA 0.258 45.271 45.100 -0.144 0.000 0.819 653 G HN 0.041 nan 8.290 nan 0.000 0.517 654 F N -1.307 118.567 119.950 -0.127 0.000 2.492 654 F HA 0.517 5.044 4.527 -0.000 0.000 0.327 654 F C 0.731 176.507 175.800 -0.039 0.000 1.079 654 F CA -2.451 55.522 58.000 -0.046 0.000 0.967 654 F CB 1.507 40.556 39.000 0.081 0.000 1.169 654 F HN -0.018 nan 8.300 nan 0.000 0.472 655 Y N 0.619 121.120 120.300 0.335 0.000 2.286 655 Y HA -0.052 4.498 4.550 -0.000 0.000 0.293 655 Y C 1.093 177.192 175.900 0.332 0.000 1.124 655 Y CA 0.705 58.953 58.100 0.248 0.000 1.178 655 Y CB -0.197 38.362 38.460 0.164 0.000 1.010 655 Y HN 0.441 nan 8.280 nan 0.000 0.536 656 M N -1.311 118.620 119.600 0.552 0.000 2.494 656 M HA 0.356 4.836 4.480 -0.000 0.000 0.300 656 M C -0.170 176.351 176.300 0.368 0.000 1.189 656 M CA -0.743 54.824 55.300 0.446 0.000 0.982 656 M CB 0.500 33.336 32.600 0.393 0.000 1.534 656 M HN -0.224 nan 8.290 nan 0.000 0.488 657 N N 0.796 119.667 118.700 0.285 0.000 2.663 657 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 657 N C -0.247 175.408 175.510 0.243 0.000 1.129 657 N CA 0.006 53.199 53.050 0.239 0.000 0.995 657 N CB -0.200 38.386 38.487 0.165 0.000 1.324 657 N HN 0.833 nan 8.380 nan 0.000 0.512 658 Y N 3.187 123.601 120.300 0.190 0.000 2.165 658 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 658 Y C 1.895 177.828 175.900 0.054 0.000 1.155 658 Y CA 1.533 59.720 58.100 0.144 0.000 1.164 658 Y CB 0.181 38.833 38.460 0.319 0.000 0.978 658 Y HN 0.435 nan 8.280 nan 0.000 0.513 659 M N 0.100 119.858 119.600 0.262 0.000 2.446 659 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 659 M C 1.335 177.658 176.300 0.038 0.000 1.066 659 M CA 1.364 56.755 55.300 0.152 0.000 1.087 659 M CB -0.290 32.394 32.600 0.139 0.000 1.406 659 M HN 0.329 nan 8.290 nan 0.000 0.459 660 E N -0.350 119.871 120.200 0.034 0.000 3.018 660 E HA 0.056 4.406 4.350 -0.000 0.000 0.293 660 E C -0.327 176.271 176.600 -0.003 0.000 0.886 660 E CA 0.395 56.810 56.400 0.025 0.000 1.132 660 E CB 0.109 29.846 29.700 0.060 0.000 2.610 660 E HN 0.322 nan 8.360 nan 0.000 0.572 661 D N 2.647 123.077 120.400 0.051 0.000 2.597 661 D HA 0.104 4.744 4.640 -0.000 0.000 0.228 661 D C 0.097 176.468 176.300 0.119 0.000 1.120 661 D CA 0.092 54.151 54.000 0.099 0.000 1.083 661 D CB -0.820 40.071 40.800 0.151 0.000 1.116 661 D HN 0.216 nan 8.370 nan 0.000 0.487 662 L N -2.736 118.440 121.223 -0.079 0.000 2.286 662 L HA 0.711 5.051 4.340 -0.000 0.000 0.265 662 L C -2.149 174.566 176.870 -0.258 0.000 1.012 662 L CA -2.528 52.173 54.840 -0.231 0.000 0.818 662 L CB 1.958 43.554 42.059 -0.771 0.000 1.337 662 L HN -0.309 nan 8.230 nan 0.000 0.438 663 P HA 0.228 nan 4.420 nan 0.000 0.249 663 P C 0.201 177.351 177.300 -0.251 0.000 1.229 663 P CA 0.252 63.179 63.100 -0.287 0.000 0.788 663 P CB 0.464 31.825 31.700 -0.565 0.000 1.072 664 G N -0.165 108.482 108.800 -0.255 0.000 2.645 664 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 664 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 664 G C -3.426 171.215 174.900 -0.432 0.000 1.415 664 G CA -1.449 43.292 45.100 -0.600 0.000 0.785 664 G HN -0.318 nan 8.290 nan 0.000 0.483 665 P HA 0.442 nan 4.420 nan 0.000 0.278 665 P C -0.350 176.936 177.300 -0.024 0.000 1.238 665 P CA -0.351 62.614 63.100 -0.225 0.000 0.794 665 P CB 1.147 32.733 31.700 -0.190 0.000 0.955 666 I N 2.721 123.247 120.570 -0.073 0.000 2.395 666 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 666 I C -0.047 176.017 176.117 -0.087 0.000 1.023 666 I CA -0.347 60.987 61.300 0.057 0.000 1.350 666 I CB 0.187 38.235 38.000 0.080 0.000 1.409 666 I HN 0.288 nan 8.210 nan 0.000 0.507 667 Y N 2.819 123.273 120.300 0.256 0.000 2.429 667 Y HA 0.245 4.795 4.550 -0.000 0.000 0.342 667 Y C 1.237 177.326 175.900 0.315 0.000 1.004 667 Y CA -0.615 57.638 58.100 0.255 0.000 1.075 667 Y CB 2.086 40.679 38.460 0.222 0.000 1.214 667 Y HN 0.625 nan 8.280 nan 0.000 0.455 668 T N -2.851 111.947 114.554 0.406 0.000 3.015 668 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 668 T C 0.222 175.180 174.700 0.431 0.000 1.057 668 T CA -0.022 62.273 62.100 0.326 0.000 1.066 668 T CB 0.307 69.295 68.868 0.201 0.000 0.959 668 T HN 0.579 nan 8.240 nan 0.000 0.488 669 E N 2.111 122.571 120.200 0.434 0.000 2.244 669 E HA 0.310 4.660 4.350 -0.000 0.000 0.266 669 E C -2.396 174.226 176.600 0.037 0.000 0.914 669 E CA -2.245 54.340 56.400 0.307 0.000 0.794 669 E CB 2.488 32.329 29.700 0.235 0.000 1.210 669 E HN -0.097 nan 8.360 nan 0.000 0.414 670 P HA -0.059 nan 4.420 nan 0.000 0.217 670 P C 0.827 177.667 177.300 -0.768 0.000 1.151 670 P CA 1.151 63.664 63.100 -0.978 0.000 0.828 670 P CB -0.117 30.855 31.700 -1.214 0.000 0.788 671 Y N 0.091 120.275 120.300 -0.194 0.000 2.314 671 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 671 Y C 2.768 178.560 175.900 -0.180 0.000 1.129 671 Y CA 1.285 59.285 58.100 -0.166 0.000 1.201 671 Y CB -1.782 36.631 38.460 -0.078 0.000 0.999 671 Y HN -0.041 nan 8.280 nan 0.000 0.541 672 G N -0.250 108.519 108.800 -0.052 0.000 2.448 672 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 672 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 672 G C 1.687 176.278 174.900 -0.516 0.000 1.135 672 G CA 0.340 45.392 45.100 -0.081 0.000 0.784 672 G HN 0.370 nan 8.290 nan 0.000 0.543 673 L N 0.460 121.152 121.223 -0.885 0.000 2.027 673 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 673 L C 3.221 179.682 176.870 -0.681 0.000 1.074 673 L CA 1.497 55.678 54.840 -1.098 0.000 0.745 673 L CB -0.381 41.081 42.059 -0.995 0.000 0.898 673 L HN 0.320 nan 8.230 nan 0.000 0.433 674 A N -0.022 122.494 122.820 -0.506 0.000 1.883 674 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 674 A C 2.146 179.589 177.584 -0.236 0.000 1.186 674 A CA 1.594 53.417 52.037 -0.356 0.000 0.624 674 A CB -0.403 18.456 19.000 -0.235 0.000 0.822 674 A HN 0.296 nan 8.150 nan 0.000 0.444 675 K N -0.168 120.136 120.400 -0.160 0.000 2.103 675 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 675 K C 1.849 178.415 176.600 -0.056 0.000 1.048 675 K CA 1.819 58.063 56.287 -0.072 0.000 0.930 675 K CB -0.471 32.017 32.500 -0.019 0.000 0.716 675 K HN 0.679 nan 8.250 nan 0.000 0.444 676 E N 0.531 120.677 120.200 -0.090 0.000 2.047 676 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 676 E C 1.758 178.358 176.600 0.002 0.000 0.987 676 E CA 0.577 56.995 56.400 0.029 0.000 0.799 676 E CB -0.131 29.645 29.700 0.126 0.000 0.752 676 E HN -0.037 nan 8.360 nan 0.000 0.449 677 L N 0.994 122.085 121.223 -0.220 0.000 2.189 677 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 677 L C 2.031 178.841 176.870 -0.099 0.000 1.097 677 L CA 1.514 56.170 54.840 -0.306 0.000 0.764 677 L CB -1.013 40.669 42.059 -0.627 0.000 0.900 677 L HN 0.084 nan 8.230 nan 0.000 0.436 678 K N 0.250 120.633 120.400 -0.029 0.000 2.015 678 K HA -0.188 4.132 4.320 -0.000 0.000 0.216 678 K C 0.993 177.690 176.600 0.162 0.000 1.052 678 K CA 1.375 57.713 56.287 0.085 0.000 0.937 678 K CB -0.254 32.272 32.500 0.042 0.000 0.719 678 K HN 0.216 nan 8.250 nan 0.000 0.446 679 N N 0.474 119.249 118.700 0.125 0.000 2.707 679 N HA 0.106 4.846 4.740 -0.000 0.000 0.235 679 N C 0.413 176.020 175.510 0.162 0.000 1.028 679 N CA -0.016 53.114 53.050 0.132 0.000 0.906 679 N CB 0.223 38.766 38.487 0.094 0.000 1.131 679 N HN 0.074 nan 8.380 nan 0.000 0.509 680 L N 0.985 122.332 121.223 0.206 0.000 1.989 680 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 680 L C 1.094 178.063 176.870 0.165 0.000 1.071 680 L CA 1.304 56.276 54.840 0.219 0.000 0.749 680 L CB -0.131 42.077 42.059 0.248 0.000 0.890 680 L HN 0.487 nan 8.230 nan 0.000 0.431 681 D N -0.121 120.353 120.400 0.124 0.000 2.172 681 D HA -0.260 4.380 4.640 -0.000 0.000 0.196 681 D C 2.053 178.406 176.300 0.089 0.000 0.999 681 D CA 1.409 55.464 54.000 0.091 0.000 0.856 681 D CB -0.039 40.800 40.800 0.065 0.000 0.934 681 D HN 0.305 nan 8.370 nan 0.000 0.453 682 K N 0.719 121.177 120.400 0.098 0.000 2.057 682 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 682 K C 2.072 178.741 176.600 0.114 0.000 1.050 682 K CA 0.699 57.039 56.287 0.088 0.000 0.935 682 K CB 0.108 32.660 32.500 0.086 0.000 0.715 682 K HN -0.079 nan 8.250 nan 0.000 0.439 683 V N 1.382 121.399 119.914 0.171 0.000 2.255 683 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 683 V C 2.516 178.737 176.094 0.211 0.000 1.051 683 V CA 2.252 64.695 62.300 0.240 0.000 1.018 683 V CB -0.836 31.142 31.823 0.259 0.000 0.641 683 V HN 0.446 nan 8.190 nan 0.000 0.445 684 Q N 0.064 119.949 119.800 0.141 0.000 2.096 684 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 684 Q C 2.285 178.335 176.000 0.084 0.000 0.993 684 Q CA 2.329 58.194 55.803 0.102 0.000 0.862 684 Q CB -0.321 28.463 28.738 0.078 0.000 0.915 684 Q HN 0.728 nan 8.270 nan 0.000 0.416 685 Q N -0.439 119.398 119.800 0.061 0.000 1.993 685 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 685 Q C 2.229 178.219 176.000 -0.016 0.000 0.984 685 Q CA 1.662 57.479 55.803 0.023 0.000 0.837 685 Q CB -0.241 28.506 28.738 0.015 0.000 0.902 685 Q HN 0.522 nan 8.270 nan 0.000 0.423 686 Q N -0.490 119.280 119.800 -0.049 0.000 2.197 686 Q HA -0.193 4.147 4.340 -0.000 0.000 0.207 686 Q C 0.584 176.329 176.000 -0.425 0.000 0.984 686 Q CA 1.424 57.082 55.803 -0.241 0.000 0.869 686 Q CB 0.163 28.726 28.738 -0.292 0.000 0.906 686 Q HN 0.452 nan 8.270 nan 0.000 0.426 687 Y N -1.853 118.436 120.300 -0.018 0.000 2.500 687 Y HA 0.095 4.645 4.550 -0.000 0.000 0.246 687 Y C 1.690 177.580 175.900 -0.016 0.000 1.146 687 Y CA -0.309 57.774 58.100 -0.030 0.000 1.230 687 Y CB 0.538 38.956 38.460 -0.070 0.000 1.214 687 Y HN 0.068 nan 8.280 nan 0.000 0.526 688 Q N 1.277 121.131 119.800 0.091 0.000 2.152 688 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 688 Q C 1.793 177.832 176.000 0.066 0.000 0.985 688 Q CA 2.022 57.863 55.803 0.064 0.000 0.863 688 Q CB 0.025 28.781 28.738 0.031 0.000 0.904 688 Q HN 0.376 nan 8.270 nan 0.000 0.422 689 E N 0.026 120.258 120.200 0.053 0.000 2.051 689 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 689 E C 1.933 178.589 176.600 0.093 0.000 0.991 689 E CA 1.261 57.694 56.400 0.055 0.000 0.799 689 E CB -0.106 29.611 29.700 0.029 0.000 0.748 689 E HN 0.412 nan 8.360 nan 0.000 0.449 690 K N 0.326 120.800 120.400 0.124 0.000 2.097 690 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 690 K C 2.290 178.999 176.600 0.180 0.000 1.050 690 K CA 0.566 56.946 56.287 0.155 0.000 0.938 690 K CB -0.069 32.541 32.500 0.184 0.000 0.718 690 K HN 0.080 nan 8.250 nan 0.000 0.442 691 I N 1.339 121.999 120.570 0.150 0.000 2.226 691 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 691 I C 1.650 177.904 176.117 0.229 0.000 1.100 691 I CA 1.187 62.575 61.300 0.148 0.000 1.374 691 I CB -0.144 37.906 38.000 0.083 0.000 1.057 691 I HN 0.139 nan 8.210 nan 0.000 0.413 692 D N 0.952 121.453 120.400 0.168 0.000 2.097 692 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 692 D C 2.277 178.710 176.300 0.221 0.000 0.984 692 D CA 1.552 55.654 54.000 0.170 0.000 0.826 692 D CB -0.256 40.597 40.800 0.088 0.000 0.973 692 D HN 0.305 nan 8.370 nan 0.000 0.460 693 A N 0.312 123.240 122.820 0.181 0.000 1.940 693 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 693 A C 2.138 179.831 177.584 0.183 0.000 1.176 693 A CA 1.085 53.209 52.037 0.144 0.000 0.631 693 A CB -0.996 18.076 19.000 0.120 0.000 0.814 693 A HN 0.227 nan 8.150 nan 0.000 0.446 694 F N -1.174 118.870 119.950 0.157 0.000 2.051 694 F HA -0.186 4.341 4.527 -0.000 0.000 0.296 694 F C 2.198 178.163 175.800 0.275 0.000 1.122 694 F CA 2.127 60.292 58.000 0.275 0.000 1.201 694 F CB -0.657 38.488 39.000 0.241 0.000 0.978 694 F HN 0.380 nan 8.300 nan 0.000 0.472 695 Y N 1.233 121.741 120.300 0.346 0.000 2.193 695 Y HA -0.323 4.227 4.550 -0.000 0.000 0.285 695 Y C 2.192 178.119 175.900 0.046 0.000 1.166 695 Y CA 2.174 60.392 58.100 0.196 0.000 1.181 695 Y CB -0.658 37.889 38.460 0.144 0.000 0.976 695 Y HN 0.121 nan 8.280 nan 0.000 0.520 696 D N -0.238 120.232 120.400 0.117 0.000 2.097 696 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 696 D C 2.241 178.383 176.300 -0.262 0.000 0.984 696 D CA 1.518 55.492 54.000 -0.043 0.000 0.826 696 D CB -0.418 40.392 40.800 0.016 0.000 0.973 696 D HN 0.371 nan 8.370 nan 0.000 0.460 697 R N -0.842 119.417 120.500 -0.401 0.000 2.115 697 R HA -0.064 4.276 4.340 -0.000 0.000 0.226 697 R C 1.249 176.917 176.300 -1.053 0.000 1.100 697 R CA 1.078 56.688 56.100 -0.818 0.000 0.980 697 R CB 0.047 29.637 30.300 -1.183 0.000 0.875 697 R HN 0.159 nan 8.270 nan 0.000 0.445 698 F N -2.850 116.853 119.950 -0.411 0.000 2.778 698 F HA 0.189 4.716 4.527 -0.000 0.000 0.314 698 F C 1.288 176.906 175.800 -0.303 0.000 1.073 698 F CA -0.490 57.265 58.000 -0.408 0.000 1.218 698 F CB 0.691 39.377 39.000 -0.523 0.000 1.037 698 F HN -0.007 nan 8.300 nan 0.000 0.594 699 C N -0.661 118.497 119.300 -0.236 0.000 3.336 699 C HA 0.182 4.642 4.460 -0.000 0.000 0.291 699 C C 1.790 176.465 174.990 -0.526 0.000 1.363 699 C CA 0.054 58.889 59.018 -0.304 0.000 1.737 699 C CB -1.200 26.393 27.740 -0.245 0.000 2.274 699 C HN 0.361 nan 8.230 nan 0.000 0.663 700 S N 0.303 115.666 115.700 -0.561 0.000 2.677 700 S HA 0.210 4.680 4.470 -0.000 0.000 0.246 700 S C 0.690 175.166 174.600 -0.207 0.000 1.005 700 S CA 0.080 58.018 58.200 -0.436 0.000 1.062 700 S CB -0.437 62.569 63.200 -0.323 0.000 0.778 700 S HN 0.367 nan 8.310 nan 0.000 0.461 701 V N 0.026 119.831 119.914 -0.183 0.000 3.612 701 V HA 0.186 4.306 4.120 -0.000 0.000 0.268 701 V C 0.143 176.177 176.094 -0.100 0.000 1.365 701 V CA 0.052 62.272 62.300 -0.134 0.000 1.044 701 V CB 0.046 31.779 31.823 -0.149 0.000 0.820 701 V HN 0.429 nan 8.190 nan 0.000 0.444 702 D N 1.931 122.284 120.400 -0.078 0.000 2.402 702 D HA 0.112 4.752 4.640 -0.000 0.000 0.235 702 D C 0.815 177.114 176.300 -0.002 0.000 1.226 702 D CA 0.081 54.062 54.000 -0.032 0.000 0.918 702 D CB 0.937 41.740 40.800 0.006 0.000 1.043 702 D HN 0.082 nan 8.370 nan 0.000 0.506 703 N N 1.432 120.123 118.700 -0.015 0.000 2.272 703 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 703 N C 1.576 177.099 175.510 0.022 0.000 1.014 703 N CA 1.202 54.253 53.050 0.003 0.000 0.870 703 N CB 0.068 38.549 38.487 -0.011 0.000 0.975 703 N HN 0.697 nan 8.380 nan 0.000 0.433 704 G N -0.450 108.363 108.800 0.022 0.000 2.176 704 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 704 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 704 G C 0.755 175.670 174.900 0.025 0.000 0.979 704 G CA 0.577 45.696 45.100 0.031 0.000 0.641 704 G HN 0.438 nan 8.290 nan 0.000 0.530 705 K N -0.031 120.375 120.400 0.010 0.000 2.387 705 K HA 0.592 4.912 4.320 -0.000 0.000 0.203 705 K C 2.412 179.004 176.600 -0.013 0.000 1.030 705 K CA 0.474 56.762 56.287 0.000 0.000 1.099 705 K CB 0.449 32.956 32.500 0.011 0.000 0.863 705 K HN 0.363 nan 8.250 nan 0.000 0.529 706 A N 1.175 123.992 122.820 -0.005 0.000 1.883 706 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 706 A C 2.094 179.687 177.584 0.014 0.000 1.186 706 A CA 1.967 54.007 52.037 0.005 0.000 0.624 706 A CB -0.459 18.550 19.000 0.014 0.000 0.822 706 A HN 0.190 nan 8.150 nan 0.000 0.444 707 S N -0.570 115.132 115.700 0.003 0.000 2.382 707 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 707 S C 2.101 176.486 174.600 -0.358 0.000 1.027 707 S CA 1.518 59.713 58.200 -0.009 0.000 0.991 707 S CB -0.352 62.932 63.200 0.140 0.000 0.823 707 S HN 0.785 nan 8.310 nan 0.000 0.469 708 Q N 0.290 119.744 119.800 -0.575 0.000 1.993 708 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 708 Q C 2.000 177.741 176.000 -0.431 0.000 0.984 708 Q CA 1.601 56.809 55.803 -0.992 0.000 0.837 708 Q CB -0.515 27.927 28.738 -0.494 0.000 0.902 708 Q HN 0.598 nan 8.270 nan 0.000 0.423 709 Y N 0.913 121.054 120.300 -0.265 0.000 2.069 709 Y HA -0.334 4.216 4.550 -0.000 0.000 0.278 709 Y C 2.055 177.869 175.900 -0.144 0.000 1.175 709 Y CA 2.085 60.090 58.100 -0.158 0.000 1.134 709 Y CB -0.185 38.205 38.460 -0.117 0.000 0.965 709 Y HN 0.227 nan 8.280 nan 0.000 0.498 710 I N 0.047 120.668 120.570 0.085 0.000 2.076 710 I HA -0.287 3.883 4.170 -0.000 0.000 0.237 710 I C 2.795 178.895 176.117 -0.027 0.000 1.059 710 I CA 1.793 63.113 61.300 0.033 0.000 1.317 710 I CB -2.069 35.988 38.000 0.095 0.000 1.037 710 I HN 0.415 nan 8.210 nan 0.000 0.398 711 G N 0.702 109.514 108.800 0.022 0.000 2.545 711 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 711 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 711 G C 1.291 176.253 174.900 0.104 0.000 1.126 711 G CA 1.272 46.477 45.100 0.176 0.000 0.754 711 G HN 0.362 nan 8.290 nan 0.000 0.583 712 D N -0.281 120.125 120.400 0.009 0.000 2.137 712 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 712 D C 2.398 178.631 176.300 -0.110 0.000 0.970 712 D CA 0.325 54.329 54.000 0.007 0.000 0.837 712 D CB -0.400 40.365 40.800 -0.057 0.000 0.981 712 D HN 0.236 nan 8.370 nan 0.000 0.475 713 L N 1.119 122.190 121.223 -0.254 0.000 1.990 713 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 713 L C 2.141 178.894 176.870 -0.196 0.000 1.072 713 L CA 1.526 56.199 54.840 -0.278 0.000 0.755 713 L CB -0.596 41.245 42.059 -0.363 0.000 0.889 713 L HN -0.006 nan 8.230 nan 0.000 0.432 714 I N -1.170 119.266 120.570 -0.222 0.000 2.163 714 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 714 I C 2.552 178.467 176.117 -0.336 0.000 1.085 714 I CA 1.732 62.788 61.300 -0.408 0.000 1.347 714 I CB -0.587 37.150 38.000 -0.439 0.000 1.044 714 I HN 0.485 nan 8.210 nan 0.000 0.408 715 H N 1.432 120.301 119.070 -0.336 0.000 2.319 715 H HA -0.233 4.323 4.556 -0.000 0.000 0.299 715 H C 2.267 177.504 175.328 -0.152 0.000 1.092 715 H CA 2.208 58.063 56.048 -0.323 0.000 1.302 715 H CB -0.060 29.352 29.762 -0.583 0.000 1.373 715 H HN 0.132 nan 8.280 nan 0.000 0.497 716 K N -0.235 120.069 120.400 -0.159 0.000 2.097 716 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 716 K C 1.511 178.031 176.600 -0.134 0.000 1.049 716 K CA 1.852 58.051 56.287 -0.147 0.000 0.933 716 K CB -0.060 32.401 32.500 -0.064 0.000 0.717 716 K HN 0.312 nan 8.250 nan 0.000 0.442 717 D N 0.621 120.959 120.400 -0.103 0.000 2.178 717 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 717 D C 1.617 177.911 176.300 -0.011 0.000 0.974 717 D CA 1.193 55.193 54.000 0.000 0.000 0.841 717 D CB 0.058 40.951 40.800 0.155 0.000 0.953 717 D HN 0.520 nan 8.370 nan 0.000 0.478 718 I N -2.537 117.967 120.570 -0.109 0.000 3.883 718 I HA 0.132 4.302 4.170 -0.000 0.000 0.326 718 I C 1.349 177.395 176.117 -0.119 0.000 1.283 718 I CA 0.120 61.357 61.300 -0.106 0.000 1.161 718 I CB 0.255 38.133 38.000 -0.202 0.000 1.012 718 I HN -0.225 nan 8.210 nan 0.000 0.421 719 K N 1.239 121.537 120.400 -0.170 0.000 2.228 719 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 719 K C 1.721 178.283 176.600 -0.064 0.000 1.051 719 K CA 0.933 57.143 56.287 -0.129 0.000 0.960 719 K CB 0.163 32.547 32.500 -0.195 0.000 0.743 719 K HN 0.449 nan 8.250 nan 0.000 0.458 720 E N 0.993 121.159 120.200 -0.057 0.000 2.047 720 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 720 E C 1.863 178.447 176.600 -0.027 0.000 0.987 720 E CA 1.125 57.506 56.400 -0.032 0.000 0.799 720 E CB -0.163 29.522 29.700 -0.024 0.000 0.752 720 E HN 0.401 nan 8.360 nan 0.000 0.449 721 Q N 0.171 119.952 119.800 -0.030 0.000 2.364 721 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 721 Q C 0.602 176.589 176.000 -0.020 0.000 0.970 721 Q CA 0.306 56.092 55.803 -0.029 0.000 0.888 721 Q CB 0.039 28.756 28.738 -0.035 0.000 0.951 721 Q HN 0.062 nan 8.270 nan 0.000 0.469 722 L N 1.452 122.666 121.223 -0.016 0.000 2.939 722 L HA 0.159 4.499 4.340 -0.000 0.000 0.239 722 L C -0.360 176.510 176.870 -0.000 0.000 1.325 722 L CA 0.851 55.690 54.840 -0.001 0.000 1.170 722 L CB -0.574 41.493 42.059 0.012 0.000 1.538 722 L HN 0.065 nan 8.230 nan 0.000 0.452 723 E N 0.000 120.197 120.200 -0.006 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 723 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 723 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440