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 2zj3_1_A DATA FIRST_RESID 316 DATA SEQUENCE MKGNFSSFMQ KEIFEQPESV VNTMRGRVNF DDYTVNLGGL KDHIKEIQRC DATA SEQUENCE RRLILIACGT SYHAGVATRQ VLEELTELPV MVELASDFLD RNTPVFRDDV DATA SEQUENCE CFFLSQSGET ADTLMGLRYC KERGALTVGI TNTVGSSISR ETDCGVHINA DATA SEQUENCE GPEIGVASTK AYTSQFVSLV MFALMMCDDR ISMQERRKEI MLGLKRLPDL DATA SEQUENCE IKEVLSMDDE IQKLATELYH QKSVLIMGRG YHYATCLEGA LKIKEITYMH DATA SEQUENCE SEGILAGELK HGPLALVDKL MPVIMIIMRD HTYAKCQNAL QQVVARQGRP DATA SEQUENCE VVICDKEDTE TIKNTKRTIK VPHSVDCLQG ILSVIPLQLL AFHLAVLRGY DATA SEQUENCE DVDFPRNLAK SVTVE 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 316 M HA 0.000 nan 4.480 nan 0.000 0.227 316 M C 0.000 176.319 176.300 0.032 0.000 1.140 316 M CA 0.000 55.366 55.300 0.110 0.000 0.988 316 M CB 0.000 32.627 32.600 0.046 0.000 1.302 317 K N 0.065 120.329 120.400 -0.227 0.000 2.361 317 K HA 0.314 4.634 4.320 0.000 0.000 0.196 317 K C 0.820 177.390 176.600 -0.050 0.000 1.039 317 K CA 0.661 56.740 56.287 -0.346 0.000 1.001 317 K CB -0.224 31.778 32.500 -0.829 0.000 0.795 317 K HN 0.870 nan 8.250 nan 0.000 0.495 318 G N 2.928 111.702 108.800 -0.044 0.000 2.874 318 G HA2 -0.266 3.695 3.960 0.000 0.000 0.337 318 G HA3 -0.266 3.695 3.960 0.000 0.000 0.337 318 G C -0.066 174.821 174.900 -0.022 0.000 0.176 318 G CA 0.591 45.681 45.100 -0.018 0.000 1.232 318 G HN 0.545 nan 8.290 nan 0.000 0.406 319 N N -0.623 118.007 118.700 -0.117 0.000 2.962 319 N HA -0.187 4.554 4.740 0.000 0.000 0.206 319 N C 0.017 175.176 175.510 -0.585 0.000 0.907 319 N CA 1.908 54.770 53.050 -0.313 0.000 1.029 319 N CB -1.124 37.152 38.487 -0.352 0.000 1.009 319 N HN 0.554 nan 8.380 nan 0.000 0.587 320 F N 0.254 120.108 119.950 -0.160 0.000 2.563 320 F HA 0.374 4.901 4.527 0.000 0.000 0.316 320 F C 1.566 177.272 175.800 -0.156 0.000 1.076 320 F CA -0.232 57.658 58.000 -0.182 0.000 0.921 320 F CB 1.658 40.524 39.000 -0.223 0.000 1.209 320 F HN -0.078 nan 8.300 nan 0.000 0.462 321 S N -0.405 115.346 115.700 0.086 0.000 2.527 321 S HA 0.094 4.564 4.470 0.000 0.000 0.222 321 S C 0.337 174.962 174.600 0.042 0.000 0.985 321 S CA 0.515 58.746 58.200 0.052 0.000 0.921 321 S CB -0.408 62.842 63.200 0.083 0.000 0.772 321 S HN 0.593 nan 8.310 nan 0.000 0.529 322 S N -0.978 114.746 115.700 0.041 0.000 2.588 322 S HA 0.661 5.132 4.470 0.000 0.000 0.275 322 S C 0.007 174.511 174.600 -0.159 0.000 1.130 322 S CA -0.859 57.334 58.200 -0.011 0.000 0.855 322 S CB 0.409 63.702 63.200 0.154 0.000 1.116 322 S HN 0.037 nan 8.310 nan 0.000 0.472 323 F N 0.958 120.876 119.950 -0.054 0.000 2.146 323 F HA -0.002 4.525 4.527 0.000 0.000 0.298 323 F C 2.595 178.294 175.800 -0.167 0.000 1.096 323 F CA 1.726 59.664 58.000 -0.103 0.000 1.275 323 F CB -0.219 38.727 39.000 -0.090 0.000 1.008 323 F HN 0.628 nan 8.300 nan 0.000 0.480 324 M N -0.040 119.575 119.600 0.025 0.000 2.117 324 M HA -0.293 4.187 4.480 0.000 0.000 0.262 324 M C 2.363 178.529 176.300 -0.222 0.000 1.065 324 M CA 1.808 57.074 55.300 -0.057 0.000 1.114 324 M CB -0.309 32.297 32.600 0.009 0.000 1.361 324 M HN 0.224 nan 8.290 nan 0.000 0.408 325 Q N 0.239 119.812 119.800 -0.378 0.000 2.119 325 Q HA -0.256 4.084 4.340 0.000 0.000 0.201 325 Q C 1.986 177.611 176.000 -0.625 0.000 0.972 325 Q CA 1.937 57.371 55.803 -0.614 0.000 0.847 325 Q CB -0.065 28.216 28.738 -0.761 0.000 0.903 325 Q HN 0.525 nan 8.270 nan 0.000 0.433 326 K N 0.414 120.285 120.400 -0.882 0.000 2.032 326 K HA -0.221 4.099 4.320 0.000 0.000 0.209 326 K C 1.698 177.955 176.600 -0.572 0.000 1.048 326 K CA 1.907 57.402 56.287 -1.321 0.000 0.927 326 K CB 0.035 32.094 32.500 -0.736 0.000 0.712 326 K HN 0.227 nan 8.250 nan 0.000 0.441 327 E N 0.348 120.373 120.200 -0.292 0.000 2.106 327 E HA -0.137 4.213 4.350 0.000 0.000 0.192 327 E C 2.027 178.551 176.600 -0.127 0.000 0.984 327 E CA 1.327 57.644 56.400 -0.139 0.000 0.806 327 E CB -0.057 29.607 29.700 -0.060 0.000 0.750 327 E HN 0.340 nan 8.360 nan 0.000 0.458 328 I N 0.153 120.632 120.570 -0.152 0.000 2.163 328 I HA -0.273 3.897 4.170 0.000 0.000 0.243 328 I C 1.780 177.777 176.117 -0.200 0.000 1.085 328 I CA 1.281 62.484 61.300 -0.161 0.000 1.347 328 I CB -0.211 37.672 38.000 -0.194 0.000 1.044 328 I HN 0.078 nan 8.210 nan 0.000 0.408 329 F N 0.526 120.326 119.950 -0.251 0.000 2.604 329 F HA -0.108 4.420 4.527 0.000 0.000 0.298 329 F C 2.362 178.102 175.800 -0.101 0.000 1.131 329 F CA 0.807 58.723 58.000 -0.140 0.000 1.457 329 F CB -0.181 38.780 39.000 -0.066 0.000 1.095 329 F HN 0.115 nan 8.300 nan 0.000 0.574 330 E N 0.049 120.238 120.200 -0.019 0.000 2.481 330 E HA -0.137 4.213 4.350 0.000 0.000 0.195 330 E C 1.801 178.388 176.600 -0.022 0.000 1.047 330 E CA 0.181 56.575 56.400 -0.011 0.000 0.867 330 E CB 0.065 29.744 29.700 -0.034 0.000 0.858 330 E HN 0.509 nan 8.360 nan 0.000 0.513 331 Q N 0.035 119.802 119.800 -0.055 0.000 2.181 331 Q HA -0.129 4.211 4.340 0.000 0.000 0.205 331 Q C -0.883 175.087 176.000 -0.050 0.000 0.980 331 Q CA 1.457 57.224 55.803 -0.060 0.000 0.862 331 Q CB -0.558 28.128 28.738 -0.086 0.000 0.905 331 Q HN 0.368 nan 8.270 nan 0.000 0.429 332 P HA -0.167 nan 4.420 nan 0.000 0.216 332 P C 0.444 177.737 177.300 -0.012 0.000 1.150 332 P CA 1.333 64.416 63.100 -0.029 0.000 0.837 332 P CB 0.090 31.781 31.700 -0.016 0.000 0.786 333 E N -0.585 119.615 120.200 0.001 0.000 2.112 333 E HA -0.096 4.255 4.350 0.000 0.000 0.190 333 E C 2.151 178.753 176.600 0.004 0.000 0.979 333 E CA 1.456 57.862 56.400 0.010 0.000 0.814 333 E CB -0.641 29.072 29.700 0.023 0.000 0.762 333 E HN 0.283 nan 8.360 nan 0.000 0.460 334 S N 0.233 115.929 115.700 -0.007 0.000 2.402 334 S HA -0.101 4.370 4.470 0.000 0.000 0.229 334 S C 2.169 176.759 174.600 -0.018 0.000 1.021 334 S CA 0.765 58.957 58.200 -0.013 0.000 0.974 334 S CB -0.467 62.722 63.200 -0.018 0.000 0.800 334 S HN 0.055 nan 8.310 nan 0.000 0.484 335 V N 1.787 121.689 119.914 -0.021 0.000 2.358 335 V HA -0.117 4.003 4.120 0.000 0.000 0.246 335 V C 2.664 178.763 176.094 0.009 0.000 1.047 335 V CA 1.528 63.817 62.300 -0.019 0.000 1.035 335 V CB -0.742 31.058 31.823 -0.037 0.000 0.658 335 V HN 0.441 nan 8.190 nan 0.000 0.452 336 V N 0.649 120.572 119.914 0.016 0.000 2.287 336 V HA -0.338 3.782 4.120 0.000 0.000 0.248 336 V C 2.090 178.204 176.094 0.032 0.000 1.053 336 V CA 2.649 64.973 62.300 0.039 0.000 1.027 336 V CB -1.071 30.772 31.823 0.033 0.000 0.646 336 V HN 0.643 nan 8.190 nan 0.000 0.447 337 N N -0.476 118.233 118.700 0.015 0.000 2.149 337 N HA -0.174 4.566 4.740 0.000 0.000 0.188 337 N C 1.795 177.301 175.510 -0.007 0.000 1.019 337 N CA 1.714 54.769 53.050 0.008 0.000 0.857 337 N CB -0.238 38.251 38.487 0.003 0.000 0.997 337 N HN 0.437 nan 8.380 nan 0.000 0.426 338 T N 0.722 115.266 114.554 -0.017 0.000 2.788 338 T HA -0.062 4.288 4.350 0.000 0.000 0.268 338 T C 1.649 176.345 174.700 -0.006 0.000 1.044 338 T CA 1.046 63.128 62.100 -0.029 0.000 1.139 338 T CB -0.046 68.805 68.868 -0.027 0.000 0.867 338 T HN 0.272 nan 8.240 nan 0.000 0.454 339 M N 0.098 119.707 119.600 0.015 0.000 2.502 339 M HA 0.176 4.656 4.480 0.000 0.000 0.243 339 M C 0.939 177.237 176.300 -0.004 0.000 1.130 339 M CA -0.030 55.278 55.300 0.014 0.000 1.055 339 M CB 0.167 32.805 32.600 0.063 0.000 1.457 339 M HN -0.028 nan 8.290 nan 0.000 0.488 340 R N 1.295 121.801 120.500 0.011 0.000 2.484 340 R HA 0.135 4.476 4.340 0.000 0.000 0.293 340 R C 0.924 177.222 176.300 -0.003 0.000 1.023 340 R CA 1.137 57.243 56.100 0.010 0.000 1.037 340 R CB 0.125 30.437 30.300 0.020 0.000 0.951 340 R HN 0.505 nan 8.270 nan 0.000 0.418 341 G N 3.657 112.448 108.800 -0.015 0.000 2.168 341 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 341 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 341 G C 0.701 175.579 174.900 -0.035 0.000 0.977 341 G CA 0.729 45.817 45.100 -0.020 0.000 0.659 341 G HN 0.718 nan 8.290 nan 0.000 0.533 342 R N -1.532 118.933 120.500 -0.059 0.000 2.320 342 R HA 0.364 4.704 4.340 0.000 0.000 0.193 342 R C 0.463 176.690 176.300 -0.122 0.000 0.885 342 R CA 0.565 56.629 56.100 -0.061 0.000 1.085 342 R CB 0.840 31.122 30.300 -0.031 0.000 1.253 342 R HN 0.279 nan 8.270 nan 0.000 0.636 343 V N 1.931 121.715 119.914 -0.218 0.000 2.435 343 V HA 0.245 4.365 4.120 0.000 0.000 0.290 343 V C -0.763 175.004 176.094 -0.544 0.000 1.030 343 V CA -0.821 61.227 62.300 -0.419 0.000 0.881 343 V CB 1.490 32.945 31.823 -0.612 0.000 0.983 343 V HN 0.222 nan 8.190 nan 0.000 0.445 344 N N 2.436 120.845 118.700 -0.486 0.000 2.479 344 N HA 0.407 5.147 4.740 0.000 0.000 0.261 344 N C 0.035 175.264 175.510 -0.469 0.000 0.979 344 N CA -0.549 52.264 53.050 -0.395 0.000 0.930 344 N CB 0.864 39.231 38.487 -0.199 0.000 1.172 344 N HN 0.479 nan 8.380 nan 0.000 0.499 345 F N 1.277 121.100 119.950 -0.212 0.000 2.615 345 F HA 0.069 4.596 4.527 0.000 0.000 0.297 345 F C 1.649 177.122 175.800 -0.544 0.000 1.124 345 F CA 0.134 57.907 58.000 -0.377 0.000 1.451 345 F CB 0.138 39.006 39.000 -0.220 0.000 1.103 345 F HN 0.527 nan 8.300 nan 0.000 0.569 346 D N 0.128 120.419 120.400 -0.183 0.000 2.123 346 D HA -0.121 4.519 4.640 0.000 0.000 0.200 346 D C 1.368 177.562 176.300 -0.177 0.000 0.976 346 D CA 1.662 55.571 54.000 -0.152 0.000 0.831 346 D CB -0.321 40.443 40.800 -0.060 0.000 0.974 346 D HN 0.409 nan 8.370 nan 0.000 0.469 347 D N -1.923 118.376 120.400 -0.168 0.000 2.479 347 D HA -0.054 4.586 4.640 0.000 0.000 0.218 347 D C -0.247 176.090 176.300 0.063 0.000 1.177 347 D CA -0.720 53.267 54.000 -0.021 0.000 0.830 347 D CB -0.868 39.933 40.800 0.002 0.000 1.014 347 D HN 0.100 nan 8.370 nan 0.000 0.503 348 Y N 0.525 120.824 120.300 -0.003 0.000 3.305 348 Y HA -0.271 4.280 4.550 0.001 0.000 0.212 348 Y C 0.213 176.088 175.900 -0.042 0.000 1.248 348 Y CA 0.859 58.952 58.100 -0.013 0.000 1.359 348 Y CB -2.506 35.964 38.460 0.016 0.000 1.407 348 Y HN 0.247 nan 8.280 nan 0.000 0.572 349 T N -2.274 112.278 114.554 -0.003 0.000 2.859 349 T HA 0.746 5.096 4.350 0.000 0.000 0.281 349 T C -0.208 174.452 174.700 -0.067 0.000 1.005 349 T CA -0.313 61.779 62.100 -0.015 0.000 1.025 349 T CB 2.373 71.225 68.868 -0.027 0.000 0.977 349 T HN 0.643 nan 8.240 nan 0.000 0.458 350 V N 1.385 121.275 119.914 -0.039 0.000 2.656 350 V HA 0.832 4.952 4.120 0.000 0.000 0.307 350 V C -1.523 174.559 176.094 -0.019 0.000 1.051 350 V CA -0.856 61.414 62.300 -0.051 0.000 0.893 350 V CB 1.776 33.575 31.823 -0.040 0.000 0.999 350 V HN 1.094 nan 8.190 nan 0.000 0.426 351 N N 4.948 123.637 118.700 -0.018 0.000 2.480 351 N HA 0.515 5.255 4.740 0.000 0.000 0.289 351 N C -1.522 174.001 175.510 0.022 0.000 1.073 351 N CA -0.484 52.571 53.050 0.008 0.000 0.885 351 N CB 1.636 40.123 38.487 -0.000 0.000 1.421 351 N HN 0.826 nan 8.380 nan 0.000 0.503 352 L N 3.294 124.549 121.223 0.052 0.000 2.287 352 L HA 0.439 4.779 4.340 0.000 0.000 0.280 352 L C 1.725 178.632 176.870 0.061 0.000 1.055 352 L CA -0.710 54.167 54.840 0.063 0.000 0.863 352 L CB 1.240 43.359 42.059 0.101 0.000 1.245 352 L HN 0.812 nan 8.230 nan 0.000 0.432 353 G N 2.251 111.078 108.800 0.045 0.000 2.469 353 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 353 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 353 G C 1.445 176.376 174.900 0.053 0.000 1.136 353 G CA 0.898 46.024 45.100 0.043 0.000 0.759 353 G HN 0.795 nan 8.290 nan 0.000 0.562 354 G N 0.070 108.899 108.800 0.048 0.000 2.499 354 G HA2 -0.049 3.911 3.960 0.000 0.000 0.221 354 G HA3 -0.049 3.911 3.960 0.000 0.000 0.221 354 G C 1.249 176.181 174.900 0.053 0.000 1.109 354 G CA 0.631 45.755 45.100 0.040 0.000 0.749 354 G HN 0.373 nan 8.290 nan 0.000 0.568 355 L N 0.496 121.765 121.223 0.077 0.000 2.808 355 L HA 0.257 4.597 4.340 0.000 0.000 0.246 355 L C 2.358 179.314 176.870 0.143 0.000 1.153 355 L CA -0.007 54.902 54.840 0.115 0.000 0.956 355 L CB 0.563 42.705 42.059 0.137 0.000 1.270 355 L HN 0.200 nan 8.230 nan 0.000 0.528 356 K N -0.071 120.394 120.400 0.108 0.000 2.002 356 K HA -0.157 4.163 4.320 0.000 0.000 0.209 356 K C 0.872 177.514 176.600 0.069 0.000 1.048 356 K CA 1.772 58.106 56.287 0.078 0.000 0.930 356 K CB -0.320 32.211 32.500 0.051 0.000 0.714 356 K HN 0.150 nan 8.250 nan 0.000 0.438 357 D N 1.385 121.822 120.400 0.062 0.000 2.095 357 D HA -0.161 4.479 4.640 0.000 0.000 0.192 357 D C 2.029 178.310 176.300 -0.031 0.000 0.990 357 D CA 1.648 55.635 54.000 -0.023 0.000 0.836 357 D CB -0.994 39.752 40.800 -0.090 0.000 0.979 357 D HN 0.511 nan 8.370 nan 0.000 0.447 358 H N 0.059 119.148 119.070 0.033 0.000 2.560 358 H HA 0.021 4.577 4.556 0.000 0.000 0.283 358 H C 1.882 177.253 175.328 0.072 0.000 1.028 358 H CA -0.019 56.054 56.048 0.041 0.000 1.221 358 H CB 0.040 29.816 29.762 0.024 0.000 1.363 358 H HN 0.123 nan 8.280 nan 0.000 0.594 359 I N 0.897 121.574 120.570 0.177 0.000 2.226 359 I HA -0.271 3.899 4.170 0.000 0.000 0.245 359 I C 1.861 178.055 176.117 0.129 0.000 1.100 359 I CA 1.515 62.919 61.300 0.174 0.000 1.374 359 I CB -0.430 37.652 38.000 0.137 0.000 1.057 359 I HN 0.313 nan 8.210 nan 0.000 0.413 360 K N 0.205 120.654 120.400 0.082 0.000 2.063 360 K HA -0.251 4.069 4.320 0.000 0.000 0.208 360 K C 1.961 178.605 176.600 0.072 0.000 1.048 360 K CA 1.497 57.820 56.287 0.060 0.000 0.928 360 K CB -0.145 32.375 32.500 0.033 0.000 0.713 360 K HN 0.126 nan 8.250 nan 0.000 0.442 361 E N 1.313 121.562 120.200 0.082 0.000 2.085 361 E HA -0.158 4.193 4.350 0.000 0.000 0.194 361 E C 1.709 178.384 176.600 0.124 0.000 0.994 361 E CA 1.235 57.691 56.400 0.094 0.000 0.801 361 E CB -0.132 29.633 29.700 0.108 0.000 0.743 361 E HN 0.244 nan 8.360 nan 0.000 0.453 362 I N 0.431 121.100 120.570 0.165 0.000 2.286 362 I HA -0.313 3.858 4.170 0.000 0.000 0.248 362 I C 2.375 178.594 176.117 0.170 0.000 1.115 362 I CA 1.332 62.756 61.300 0.207 0.000 1.392 362 I CB -0.322 37.872 38.000 0.324 0.000 1.065 362 I HN 0.210 nan 8.210 nan 0.000 0.418 363 Q N 0.227 120.104 119.800 0.129 0.000 2.224 363 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 363 Q C 2.182 178.223 176.000 0.069 0.000 0.970 363 Q CA 0.907 56.760 55.803 0.083 0.000 0.865 363 Q CB -0.096 28.674 28.738 0.052 0.000 0.922 363 Q HN 0.471 nan 8.270 nan 0.000 0.445 364 R N -0.203 120.340 120.500 0.072 0.000 2.236 364 R HA 0.046 4.386 4.340 0.000 0.000 0.208 364 R C 0.832 177.172 176.300 0.067 0.000 1.036 364 R CA 0.056 56.192 56.100 0.059 0.000 1.001 364 R CB -0.095 30.236 30.300 0.053 0.000 0.896 364 R HN 0.218 nan 8.270 nan 0.000 0.464 365 C N 1.018 120.373 119.300 0.090 0.000 2.649 365 C HA 0.098 4.558 4.460 0.000 0.000 0.377 365 C C 2.171 177.211 174.990 0.083 0.000 1.321 365 C CA -0.437 58.639 59.018 0.097 0.000 2.368 365 C CB 0.747 28.563 27.740 0.128 0.000 2.597 365 C HN 0.509 nan 8.230 nan 0.000 0.678 366 R N 0.471 121.020 120.500 0.082 0.000 2.282 366 R HA 0.281 4.621 4.340 0.000 0.000 0.195 366 R C 0.592 176.933 176.300 0.068 0.000 0.909 366 R CA 0.104 56.240 56.100 0.061 0.000 1.039 366 R CB 0.432 30.761 30.300 0.047 0.000 1.015 366 R HN 0.744 nan 8.270 nan 0.000 0.513 367 R N 0.565 121.119 120.500 0.091 0.000 2.604 367 R HA 0.361 4.701 4.340 0.000 0.000 0.261 367 R C -1.848 174.506 176.300 0.090 0.000 1.080 367 R CA -0.633 55.518 56.100 0.086 0.000 0.917 367 R CB 1.515 31.882 30.300 0.112 0.000 1.252 367 R HN 0.090 nan 8.270 nan 0.000 0.456 368 L N 5.342 126.596 121.223 0.051 0.000 2.322 368 L HA 0.575 4.915 4.340 0.000 0.000 0.281 368 L C -0.435 176.419 176.870 -0.026 0.000 1.014 368 L CA -0.880 53.969 54.840 0.014 0.000 0.815 368 L CB 1.794 43.813 42.059 -0.065 0.000 1.247 368 L HN 0.507 nan 8.230 nan 0.000 0.421 369 I N 4.236 124.785 120.570 -0.035 0.000 2.418 369 I HA 0.313 4.483 4.170 0.000 0.000 0.287 369 I C -0.942 175.052 176.117 -0.204 0.000 1.008 369 I CA -0.737 60.509 61.300 -0.090 0.000 1.104 369 I CB 2.011 39.976 38.000 -0.059 0.000 1.264 369 I HN 0.272 nan 8.210 nan 0.000 0.438 370 L N 7.685 128.776 121.223 -0.221 0.000 2.272 370 L HA 0.536 4.876 4.340 0.000 0.000 0.289 370 L C -0.273 176.433 176.870 -0.272 0.000 1.032 370 L CA -0.209 54.477 54.840 -0.256 0.000 0.810 370 L CB 1.087 43.010 42.059 -0.226 0.000 1.205 370 L HN 0.417 nan 8.230 nan 0.000 0.422 371 I N 3.139 123.465 120.570 -0.406 0.000 2.436 371 I HA 0.837 5.007 4.170 0.000 0.000 0.289 371 I C -0.114 175.914 176.117 -0.148 0.000 1.010 371 I CA -0.308 60.769 61.300 -0.372 0.000 1.098 371 I CB 1.785 39.362 38.000 -0.705 0.000 1.266 371 I HN 0.740 nan 8.210 nan 0.000 0.434 372 A N 4.627 127.440 122.820 -0.011 0.000 2.540 372 A HA 0.796 5.116 4.320 0.000 0.000 0.291 372 A C -1.668 175.947 177.584 0.051 0.000 1.083 372 A CA -0.518 51.550 52.037 0.052 0.000 0.650 372 A CB 1.250 20.293 19.000 0.071 0.000 1.292 372 A HN 0.650 nan 8.150 nan 0.000 0.435 373 C N -0.429 118.890 119.300 0.033 0.000 2.667 373 C HA 0.923 5.383 4.460 0.000 0.000 0.323 373 C C 1.454 176.427 174.990 -0.029 0.000 1.214 373 C CA 0.541 59.545 59.018 -0.022 0.000 1.721 373 C CB 0.739 28.467 27.740 -0.020 0.000 2.275 373 C HN 2.622 nan 8.230 nan 0.000 0.491 374 G N 2.028 110.770 108.800 -0.097 0.000 2.611 374 G HA2 -0.311 3.649 3.960 0.000 0.000 0.301 374 G HA3 -0.311 3.649 3.960 0.000 0.000 0.301 374 G C 0.912 175.653 174.900 -0.265 0.000 1.233 374 G CA 0.926 45.943 45.100 -0.138 0.000 0.993 374 G HN 0.787 nan 8.290 nan 0.000 0.553 375 T N 0.812 115.285 114.554 -0.135 0.000 2.867 375 T HA 0.014 4.364 4.350 0.000 0.000 0.268 375 T C 2.772 177.518 174.700 0.076 0.000 1.057 375 T CA 2.041 64.108 62.100 -0.055 0.000 1.136 375 T CB -0.350 68.552 68.868 0.057 0.000 0.874 375 T HN 0.483 nan 8.240 nan 0.000 0.466 376 S N 0.419 116.155 115.700 0.060 0.000 2.382 376 S HA -0.106 4.364 4.470 0.000 0.000 0.228 376 S C 1.676 176.314 174.600 0.064 0.000 1.027 376 S CA 0.963 59.213 58.200 0.082 0.000 0.991 376 S CB -0.437 62.800 63.200 0.062 0.000 0.823 376 S HN 0.675 nan 8.310 nan 0.000 0.469 377 Y N 2.288 122.528 120.300 -0.100 0.000 2.181 377 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 377 Y C 2.317 178.204 175.900 -0.021 0.000 1.146 377 Y CA 1.949 59.988 58.100 -0.102 0.000 1.164 377 Y CB -0.519 37.851 38.460 -0.149 0.000 0.982 377 Y HN 0.328 nan 8.280 nan 0.000 0.515 378 H N -0.144 118.932 119.070 0.011 0.000 2.421 378 H HA -0.066 4.490 4.556 0.000 0.000 0.298 378 H C 2.367 177.716 175.328 0.036 0.000 1.087 378 H CA 1.020 57.037 56.048 -0.051 0.000 1.330 378 H CB -0.974 28.822 29.762 0.056 0.000 1.388 378 H HN 0.525 nan 8.280 nan 0.000 0.526 379 A N 0.644 123.593 122.820 0.216 0.000 1.972 379 A HA -0.059 4.261 4.320 0.000 0.000 0.219 379 A C 2.814 180.257 177.584 -0.234 0.000 1.169 379 A CA 1.454 53.447 52.037 -0.074 0.000 0.635 379 A CB -0.967 17.968 19.000 -0.108 0.000 0.810 379 A HN 0.473 nan 8.150 nan 0.000 0.446 380 G N -0.498 108.171 108.800 -0.218 0.000 2.404 380 G HA2 -0.075 3.885 3.960 0.000 0.000 0.215 380 G HA3 -0.075 3.885 3.960 0.000 0.000 0.215 380 G C 1.463 176.175 174.900 -0.313 0.000 1.174 380 G CA 1.160 46.095 45.100 -0.276 0.000 0.780 380 G HN 0.312 nan 8.290 nan 0.000 0.537 381 V N 1.610 121.295 119.914 -0.381 0.000 2.490 381 V HA -0.114 4.006 4.120 0.000 0.000 0.250 381 V C 3.236 179.201 176.094 -0.215 0.000 1.061 381 V CA 1.845 63.962 62.300 -0.306 0.000 1.064 381 V CB -0.741 30.862 31.823 -0.368 0.000 0.670 381 V HN 0.455 nan 8.190 nan 0.000 0.461 382 A N 0.484 123.154 122.820 -0.249 0.000 2.066 382 A HA -0.115 4.205 4.320 0.000 0.000 0.218 382 A C 2.221 179.506 177.584 -0.498 0.000 1.157 382 A CA 1.935 53.772 52.037 -0.332 0.000 0.670 382 A CB -0.478 18.264 19.000 -0.431 0.000 0.804 382 A HN 0.638 nan 8.150 nan 0.000 0.453 383 T N -4.519 109.765 114.554 -0.450 0.000 3.040 383 T HA 0.210 4.560 4.350 0.000 0.000 0.266 383 T C 1.530 176.115 174.700 -0.191 0.000 1.005 383 T CA 0.251 62.134 62.100 -0.361 0.000 0.906 383 T CB -0.014 68.609 68.868 -0.408 0.000 1.082 383 T HN 0.393 nan 8.240 nan 0.000 0.531 384 R N 1.337 121.731 120.500 -0.176 0.000 2.083 384 R HA -0.164 4.176 4.340 0.000 0.000 0.237 384 R C 2.509 178.752 176.300 -0.096 0.000 1.137 384 R CA 1.988 58.008 56.100 -0.133 0.000 0.951 384 R CB -0.285 29.943 30.300 -0.120 0.000 0.851 384 R HN 0.558 nan 8.270 nan 0.000 0.434 385 Q N -0.172 119.572 119.800 -0.095 0.000 2.050 385 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 385 Q C 2.036 178.029 176.000 -0.011 0.000 0.980 385 Q CA 1.758 57.499 55.803 -0.103 0.000 0.840 385 Q CB -0.044 28.519 28.738 -0.293 0.000 0.898 385 Q HN 0.312 nan 8.270 nan 0.000 0.424 386 V N 0.451 120.409 119.914 0.074 0.000 2.515 386 V HA -0.199 3.921 4.120 0.000 0.000 0.250 386 V C 2.065 178.158 176.094 -0.001 0.000 1.058 386 V CA 1.284 63.633 62.300 0.081 0.000 1.064 386 V CB -0.229 31.657 31.823 0.104 0.000 0.675 386 V HN 0.400 nan 8.190 nan 0.000 0.461 387 L N -0.298 120.903 121.223 -0.036 0.000 2.017 387 L HA -0.188 4.153 4.340 0.000 0.000 0.208 387 L C 2.567 179.407 176.870 -0.050 0.000 1.073 387 L CA 2.144 56.952 54.840 -0.054 0.000 0.745 387 L CB -0.633 41.381 42.059 -0.074 0.000 0.894 387 L HN 0.364 nan 8.230 nan 0.000 0.432 388 E N -0.210 119.961 120.200 -0.049 0.000 2.058 388 E HA -0.303 4.047 4.350 0.000 0.000 0.194 388 E C 2.099 178.678 176.600 -0.036 0.000 0.997 388 E CA 1.561 57.936 56.400 -0.042 0.000 0.801 388 E CB -0.101 29.570 29.700 -0.049 0.000 0.746 388 E HN 0.445 nan 8.360 nan 0.000 0.450 389 E N 0.243 120.426 120.200 -0.028 0.000 2.051 389 E HA -0.216 4.135 4.350 0.000 0.000 0.192 389 E C 1.794 178.378 176.600 -0.026 0.000 0.991 389 E CA 0.961 57.349 56.400 -0.019 0.000 0.799 389 E CB 0.166 29.871 29.700 0.009 0.000 0.748 389 E HN 0.092 nan 8.360 nan 0.000 0.449 390 L N 0.190 121.392 121.223 -0.036 0.000 2.354 390 L HA -0.017 4.323 4.340 0.000 0.000 0.212 390 L C 2.613 179.439 176.870 -0.074 0.000 1.091 390 L CA 1.704 56.512 54.840 -0.053 0.000 0.828 390 L CB -0.623 41.396 42.059 -0.066 0.000 0.973 390 L HN 0.310 nan 8.230 nan 0.000 0.461 391 T N -4.411 110.098 114.554 -0.076 0.000 3.035 391 T HA -0.018 4.332 4.350 0.000 0.000 0.259 391 T C 0.907 175.585 174.700 -0.036 0.000 1.078 391 T CA 0.520 62.578 62.100 -0.070 0.000 1.132 391 T CB -0.092 68.741 68.868 -0.058 0.000 0.900 391 T HN 0.375 nan 8.240 nan 0.000 0.480 392 E N 0.020 120.201 120.200 -0.031 0.000 3.065 392 E HA -0.154 4.196 4.350 0.000 0.000 0.277 392 E C -0.824 175.769 176.600 -0.012 0.000 1.008 392 E CA 0.086 56.473 56.400 -0.021 0.000 0.864 392 E CB -1.399 28.289 29.700 -0.019 0.000 1.439 392 E HN 0.355 nan 8.360 nan 0.000 0.445 393 L N 0.322 121.540 121.223 -0.008 0.000 2.360 393 L HA 0.412 4.752 4.340 0.000 0.000 0.271 393 L C -1.977 174.893 176.870 -0.000 0.000 1.057 393 L CA -2.064 52.779 54.840 0.005 0.000 0.803 393 L CB 0.238 42.310 42.059 0.021 0.000 1.207 393 L HN -0.236 nan 8.230 nan 0.000 0.445 394 P HA 0.185 nan 4.420 nan 0.000 0.268 394 P C -1.152 176.149 177.300 0.002 0.000 1.205 394 P CA -0.120 62.984 63.100 0.007 0.000 0.771 394 P CB 0.624 32.337 31.700 0.022 0.000 0.858 395 V N 4.513 124.418 119.914 -0.015 0.000 2.531 395 V HA 0.425 4.545 4.120 0.000 0.000 0.301 395 V C 0.044 176.122 176.094 -0.027 0.000 1.034 395 V CA -0.376 61.901 62.300 -0.038 0.000 0.865 395 V CB 1.684 33.463 31.823 -0.072 0.000 0.995 395 V HN 0.534 nan 8.190 nan 0.000 0.424 396 M N 4.506 124.094 119.600 -0.020 0.000 2.383 396 M HA 0.639 5.119 4.480 0.000 0.000 0.325 396 M C -1.311 174.976 176.300 -0.020 0.000 1.092 396 M CA -0.705 54.600 55.300 0.008 0.000 0.961 396 M CB 2.217 34.848 32.600 0.052 0.000 1.672 396 M HN 0.425 nan 8.290 nan 0.000 0.438 397 V N 3.380 123.300 119.914 0.010 0.000 2.448 397 V HA 0.498 4.618 4.120 0.000 0.000 0.295 397 V C -0.474 175.724 176.094 0.173 0.000 1.025 397 V CA -0.730 61.579 62.300 0.015 0.000 0.859 397 V CB 1.919 33.687 31.823 -0.091 0.000 0.988 397 V HN 0.719 nan 8.190 nan 0.000 0.431 398 E N 3.979 124.281 120.200 0.171 0.000 2.256 398 E HA 0.475 4.825 4.350 0.000 0.000 0.268 398 E C -1.088 175.579 176.600 0.112 0.000 0.877 398 E CA -0.755 55.740 56.400 0.158 0.000 0.757 398 E CB 2.981 32.735 29.700 0.090 0.000 1.183 398 E HN 0.511 nan 8.360 nan 0.000 0.418 399 L N 2.081 123.255 121.223 -0.082 0.000 2.462 399 L HA 0.064 4.404 4.340 0.000 0.000 0.272 399 L C 1.596 178.439 176.870 -0.044 0.000 1.166 399 L CA 0.042 54.747 54.840 -0.226 0.000 0.880 399 L CB 0.626 42.448 42.059 -0.394 0.000 1.142 399 L HN 0.737 nan 8.230 nan 0.000 0.473 400 A N 2.448 125.252 122.820 -0.027 0.000 1.940 400 A HA -0.196 4.124 4.320 0.000 0.000 0.219 400 A C 2.349 179.980 177.584 0.079 0.000 1.176 400 A CA 1.980 54.043 52.037 0.044 0.000 0.631 400 A CB -0.563 18.460 19.000 0.039 0.000 0.814 400 A HN 0.876 nan 8.150 nan 0.000 0.446 401 S N -0.159 115.549 115.700 0.013 0.000 2.383 401 S HA -0.203 4.267 4.470 0.000 0.000 0.227 401 S C 1.655 176.252 174.600 -0.004 0.000 1.026 401 S CA 1.633 59.833 58.200 -0.000 0.000 0.981 401 S CB -0.525 62.659 63.200 -0.026 0.000 0.818 401 S HN 0.562 nan 8.310 nan 0.000 0.472 402 D N 0.589 120.987 120.400 -0.004 0.000 2.123 402 D HA -0.031 4.609 4.640 0.000 0.000 0.200 402 D C 1.627 177.927 176.300 -0.001 0.000 0.976 402 D CA 0.791 54.784 54.000 -0.012 0.000 0.831 402 D CB -0.439 40.351 40.800 -0.016 0.000 0.974 402 D HN 0.349 nan 8.370 nan 0.000 0.469 403 F N 0.903 120.793 119.950 -0.100 0.000 2.087 403 F HA -0.212 4.315 4.527 0.000 0.000 0.299 403 F C 1.843 177.506 175.800 -0.230 0.000 1.100 403 F CA 1.542 59.465 58.000 -0.130 0.000 1.226 403 F CB -0.314 38.623 39.000 -0.105 0.000 0.983 403 F HN 0.012 nan 8.300 nan 0.000 0.479 404 L N -0.239 120.874 121.223 -0.184 0.000 2.027 404 L HA -0.207 4.133 4.340 0.000 0.000 0.206 404 L C 2.242 178.953 176.870 -0.266 0.000 1.074 404 L CA 1.459 56.101 54.840 -0.330 0.000 0.745 404 L CB -0.924 41.069 42.059 -0.110 0.000 0.898 404 L HN 0.045 nan 8.230 nan 0.000 0.433 405 D N 0.245 120.556 120.400 -0.149 0.000 2.158 405 D HA -0.171 4.469 4.640 0.000 0.000 0.197 405 D C 2.193 178.416 176.300 -0.128 0.000 0.995 405 D CA 1.213 55.147 54.000 -0.109 0.000 0.846 405 D CB -0.127 40.632 40.800 -0.069 0.000 0.941 405 D HN 0.277 nan 8.370 nan 0.000 0.456 406 R N 0.318 120.715 120.500 -0.170 0.000 2.313 406 R HA 0.073 4.413 4.340 0.000 0.000 0.199 406 R C 0.057 176.250 176.300 -0.179 0.000 0.958 406 R CA -0.057 55.953 56.100 -0.149 0.000 1.047 406 R CB -0.078 30.143 30.300 -0.131 0.000 0.955 406 R HN 0.099 nan 8.270 nan 0.000 0.481 407 N N 1.838 120.382 118.700 -0.260 0.000 2.705 407 N HA -0.126 4.615 4.740 0.000 0.000 0.255 407 N C -0.843 174.561 175.510 -0.177 0.000 1.008 407 N CA 1.247 54.186 53.050 -0.184 0.000 0.742 407 N CB -1.183 37.287 38.487 -0.028 0.000 0.906 407 N HN 0.197 nan 8.380 nan 0.000 0.541 408 T N 1.544 115.835 114.554 -0.439 0.000 2.905 408 T HA 0.096 4.446 4.350 0.000 0.000 0.299 408 T C -2.007 172.612 174.700 -0.136 0.000 1.024 408 T CA -0.325 61.576 62.100 -0.331 0.000 1.151 408 T CB 0.484 68.999 68.868 -0.589 0.000 0.987 408 T HN 0.089 nan 8.240 nan 0.000 0.535 409 P HA 0.230 nan 4.420 nan 0.000 0.266 409 P C -0.576 176.516 177.300 -0.347 0.000 1.215 409 P CA -0.297 62.651 63.100 -0.253 0.000 0.763 409 P CB 0.257 31.871 31.700 -0.143 0.000 0.806 410 V N 1.842 121.477 119.914 -0.463 0.000 2.680 410 V HA 0.702 4.822 4.120 0.000 0.000 0.309 410 V C -0.850 174.875 176.094 -0.615 0.000 1.052 410 V CA -0.875 61.230 62.300 -0.326 0.000 0.908 410 V CB 1.576 33.465 31.823 0.110 0.000 1.001 410 V HN 0.208 nan 8.190 nan 0.000 0.431 411 F N 1.753 121.761 119.950 0.096 0.000 2.618 411 F HA 0.663 5.190 4.527 0.000 0.000 0.332 411 F C 1.517 177.354 175.800 0.062 0.000 1.061 411 F CA -1.179 56.859 58.000 0.062 0.000 0.974 411 F CB 2.062 41.096 39.000 0.057 0.000 1.310 411 F HN 0.390 nan 8.300 nan 0.000 0.491 412 R N 0.174 120.831 120.500 0.262 0.000 2.193 412 R HA -0.105 4.235 4.340 0.000 0.000 0.229 412 R C 0.293 176.680 176.300 0.144 0.000 1.110 412 R CA 1.517 57.710 56.100 0.155 0.000 0.988 412 R CB -0.318 30.053 30.300 0.119 0.000 0.871 412 R HN 0.611 nan 8.270 nan 0.000 0.458 413 D N -0.460 120.040 120.400 0.167 0.000 2.501 413 D HA 0.051 4.691 4.640 0.000 0.000 0.226 413 D C -0.564 175.828 176.300 0.153 0.000 1.198 413 D CA -0.244 53.835 54.000 0.132 0.000 0.830 413 D CB 0.003 40.859 40.800 0.092 0.000 1.014 413 D HN -0.162 nan 8.370 nan 0.000 0.496 414 D N 0.270 120.784 120.400 0.190 0.000 2.255 414 D HA 0.248 4.889 4.640 0.000 0.000 0.249 414 D C -0.134 176.261 176.300 0.158 0.000 1.078 414 D CA -0.381 53.729 54.000 0.183 0.000 0.896 414 D CB 2.500 43.425 40.800 0.209 0.000 1.194 414 D HN -0.130 nan 8.370 nan 0.000 0.429 415 V N 2.230 122.238 119.914 0.157 0.000 2.384 415 V HA 0.264 4.384 4.120 0.000 0.000 0.287 415 V C -0.072 176.125 176.094 0.172 0.000 1.020 415 V CA -0.709 61.692 62.300 0.168 0.000 0.850 415 V CB 1.468 33.425 31.823 0.222 0.000 0.987 415 V HN 0.659 nan 8.190 nan 0.000 0.436 416 C N 5.437 124.816 119.300 0.131 0.000 2.303 416 C HA 0.635 5.095 4.460 0.000 0.000 0.326 416 C C -0.106 174.821 174.990 -0.105 0.000 1.285 416 C CA -0.861 58.151 59.018 -0.010 0.000 1.675 416 C CB -0.054 27.707 27.740 0.035 0.000 2.289 416 C HN 0.741 nan 8.230 nan 0.000 0.512 417 F N 1.964 121.583 119.950 -0.552 0.000 2.443 417 F HA 0.572 5.099 4.527 0.000 0.000 0.335 417 F C -0.138 175.169 175.800 -0.823 0.000 1.104 417 F CA -0.555 57.160 58.000 -0.474 0.000 1.013 417 F CB 1.013 39.798 39.000 -0.359 0.000 1.136 417 F HN 0.451 nan 8.300 nan 0.000 0.470 418 F N 4.420 124.359 119.950 -0.018 0.000 2.375 418 F HA 0.430 4.957 4.527 0.000 0.000 0.361 418 F C -0.555 175.237 175.800 -0.014 0.000 1.117 418 F CA -0.783 57.195 58.000 -0.037 0.000 1.037 418 F CB 0.943 39.901 39.000 -0.070 0.000 1.192 418 F HN 0.096 nan 8.300 nan 0.000 0.452 419 L N 3.080 124.344 121.223 0.068 0.000 2.264 419 L HA 0.632 4.973 4.340 0.000 0.000 0.289 419 L C 0.094 177.007 176.870 0.072 0.000 1.044 419 L CA -0.430 54.446 54.840 0.060 0.000 0.807 419 L CB 1.375 43.448 42.059 0.023 0.000 1.192 419 L HN 0.582 nan 8.230 nan 0.000 0.425 420 S N 1.446 117.187 115.700 0.069 0.000 2.652 420 S HA 0.102 4.572 4.470 0.000 0.000 0.273 420 S C 0.335 174.969 174.600 0.057 0.000 1.172 420 S CA -0.510 57.727 58.200 0.063 0.000 1.009 420 S CB 1.686 64.925 63.200 0.065 0.000 1.094 420 S HN 0.712 nan 8.310 nan 0.000 0.471 421 Q N 2.832 122.665 119.800 0.055 0.000 2.030 421 Q HA -0.114 4.227 4.340 0.000 0.000 0.204 421 Q C 1.886 177.917 176.000 0.052 0.000 0.986 421 Q CA 2.784 58.620 55.803 0.054 0.000 0.843 421 Q CB -0.512 28.257 28.738 0.053 0.000 0.904 421 Q HN 0.857 nan 8.270 nan 0.000 0.420 422 S N -1.598 114.127 115.700 0.042 0.000 2.436 422 S HA 0.076 4.547 4.470 0.000 0.000 0.228 422 S C 1.539 176.155 174.600 0.026 0.000 1.014 422 S CA 1.106 59.325 58.200 0.032 0.000 0.950 422 S CB -0.205 63.010 63.200 0.024 0.000 0.784 422 S HN 0.643 nan 8.310 nan 0.000 0.504 423 G N 1.141 109.958 108.800 0.029 0.000 2.166 423 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 423 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 423 G C 0.488 175.389 174.900 0.002 0.000 0.986 423 G CA 0.631 45.741 45.100 0.017 0.000 0.683 423 G HN 0.562 nan 8.290 nan 0.000 0.527 424 E N -0.290 119.913 120.200 0.005 0.000 2.641 424 E HA 0.094 4.444 4.350 0.000 0.000 0.224 424 E C 0.631 177.231 176.600 0.001 0.000 0.951 424 E CA 0.221 56.620 56.400 -0.003 0.000 1.102 424 E CB 0.379 30.077 29.700 -0.004 0.000 1.091 424 E HN 0.383 nan 8.360 nan 0.000 0.507 425 T N 1.740 116.300 114.554 0.010 0.000 2.867 425 T HA 0.136 4.486 4.350 0.000 0.000 0.297 425 T C 1.439 176.145 174.700 0.009 0.000 0.989 425 T CA 0.524 62.631 62.100 0.012 0.000 1.159 425 T CB 1.341 70.221 68.868 0.021 0.000 0.928 425 T HN 0.131 nan 8.240 nan 0.000 0.538 426 A N 3.775 126.598 122.820 0.005 0.000 1.883 426 A HA -0.143 4.177 4.320 0.000 0.000 0.217 426 A C 2.132 179.722 177.584 0.011 0.000 1.186 426 A CA 1.492 53.531 52.037 0.003 0.000 0.624 426 A CB -0.377 18.623 19.000 0.000 0.000 0.822 426 A HN 0.782 nan 8.150 nan 0.000 0.444 427 D N -0.768 119.642 120.400 0.017 0.000 2.117 427 D HA -0.077 4.563 4.640 0.000 0.000 0.198 427 D C 2.076 178.410 176.300 0.057 0.000 0.982 427 D CA 1.817 55.835 54.000 0.031 0.000 0.828 427 D CB -0.601 40.211 40.800 0.021 0.000 0.967 427 D HN 0.423 nan 8.370 nan 0.000 0.464 428 T N 1.456 116.045 114.554 0.058 0.000 2.746 428 T HA -0.143 4.207 4.350 0.000 0.000 0.267 428 T C 1.925 176.660 174.700 0.058 0.000 1.039 428 T CA 0.544 62.708 62.100 0.107 0.000 1.142 428 T CB -0.290 68.644 68.868 0.109 0.000 0.866 428 T HN 0.031 nan 8.240 nan 0.000 0.444 429 L N 0.905 122.125 121.223 -0.004 0.000 2.056 429 L HA 0.035 4.376 4.340 0.000 0.000 0.207 429 L C 2.156 178.986 176.870 -0.067 0.000 1.078 429 L CA 1.717 56.513 54.840 -0.073 0.000 0.749 429 L CB -0.720 41.310 42.059 -0.048 0.000 0.901 429 L HN 0.135 nan 8.230 nan 0.000 0.433 430 M N -0.667 118.932 119.600 -0.003 0.000 2.213 430 M HA -0.053 4.427 4.480 0.000 0.000 0.263 430 M C 2.262 178.623 176.300 0.101 0.000 1.062 430 M CA 1.393 56.714 55.300 0.036 0.000 1.105 430 M CB -2.098 30.527 32.600 0.043 0.000 1.385 430 M HN 0.422 nan 8.290 nan 0.000 0.417 431 G N 0.611 109.493 108.800 0.136 0.000 2.418 431 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 431 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 431 G C 1.546 176.585 174.900 0.232 0.000 1.158 431 G CA 0.721 46.002 45.100 0.300 0.000 0.771 431 G HN 0.396 nan 8.290 nan 0.000 0.545 432 L N 0.825 121.872 121.223 -0.294 0.000 1.990 432 L HA -0.053 4.287 4.340 0.000 0.000 0.213 432 L C 2.841 179.547 176.870 -0.274 0.000 1.072 432 L CA 1.968 56.256 54.840 -0.921 0.000 0.755 432 L CB -0.752 40.687 42.059 -1.033 0.000 0.889 432 L HN 0.176 nan 8.230 nan 0.000 0.432 433 R N -1.975 118.453 120.500 -0.120 0.000 2.096 433 R HA -0.225 4.115 4.340 0.000 0.000 0.235 433 R C 2.286 178.630 176.300 0.074 0.000 1.127 433 R CA 1.806 57.890 56.100 -0.027 0.000 0.968 433 R CB -0.789 29.504 30.300 -0.013 0.000 0.861 433 R HN 0.505 nan 8.270 nan 0.000 0.440 434 Y N 0.711 121.031 120.300 0.033 0.000 2.128 434 Y HA -0.326 4.225 4.550 0.000 0.000 0.284 434 Y C 2.289 178.254 175.900 0.108 0.000 1.154 434 Y CA 1.422 59.572 58.100 0.083 0.000 1.149 434 Y CB -0.311 38.246 38.460 0.162 0.000 0.976 434 Y HN 0.045 nan 8.280 nan 0.000 0.505 435 C N 0.599 120.126 119.300 0.379 0.000 2.440 435 C HA -0.121 4.339 4.460 0.000 0.000 0.278 435 C C 2.605 177.651 174.990 0.093 0.000 1.295 435 C CA 1.209 60.398 59.018 0.285 0.000 1.738 435 C CB -0.933 27.076 27.740 0.448 0.000 1.987 435 C HN 0.525 nan 8.230 nan 0.000 0.492 436 K N 0.866 121.289 120.400 0.039 0.000 2.057 436 K HA -0.160 4.161 4.320 0.000 0.000 0.207 436 K C 1.887 178.472 176.600 -0.025 0.000 1.049 436 K CA 1.360 57.644 56.287 -0.006 0.000 0.931 436 K CB -0.257 32.218 32.500 -0.042 0.000 0.714 436 K HN 0.589 nan 8.250 nan 0.000 0.440 437 E N 0.353 120.522 120.200 -0.052 0.000 2.209 437 E HA -0.195 4.156 4.350 0.000 0.000 0.196 437 E C 1.523 178.061 176.600 -0.104 0.000 0.993 437 E CA 1.019 57.368 56.400 -0.084 0.000 0.819 437 E CB 0.007 29.634 29.700 -0.121 0.000 0.745 437 E HN 0.200 nan 8.360 nan 0.000 0.477 438 R N -0.779 119.650 120.500 -0.119 0.000 2.359 438 R HA 0.108 4.448 4.340 0.000 0.000 0.231 438 R C 0.900 177.186 176.300 -0.024 0.000 0.913 438 R CA 0.440 56.475 56.100 -0.109 0.000 1.075 438 R CB 0.743 30.930 30.300 -0.188 0.000 1.087 438 R HN 0.203 nan 8.270 nan 0.000 0.515 439 G N 0.457 109.256 108.800 -0.002 0.000 2.143 439 G HA2 -0.323 3.638 3.960 0.000 0.000 0.248 439 G HA3 -0.323 3.638 3.960 0.000 0.000 0.248 439 G C 0.195 175.131 174.900 0.059 0.000 0.991 439 G CA 0.120 45.237 45.100 0.029 0.000 0.689 439 G HN 0.494 nan 8.290 nan 0.000 0.522 440 A N -0.108 122.756 122.820 0.073 0.000 2.351 440 A HA 0.691 5.012 4.320 0.000 0.000 0.257 440 A C 0.753 178.394 177.584 0.095 0.000 1.087 440 A CA -0.251 51.850 52.037 0.107 0.000 0.798 440 A CB 0.691 19.778 19.000 0.145 0.000 1.033 440 A HN 1.214 nan 8.150 nan 0.000 0.488 441 L N 2.480 123.761 121.223 0.097 0.000 2.360 441 L HA 0.373 4.713 4.340 0.000 0.000 0.276 441 L C 0.285 177.187 176.870 0.052 0.000 1.121 441 L CA 0.098 54.978 54.840 0.067 0.000 0.845 441 L CB 0.708 42.817 42.059 0.083 0.000 1.143 441 L HN 0.924 nan 8.230 nan 0.000 0.452 442 T N 2.298 116.854 114.554 0.004 0.000 2.823 442 T HA 0.660 5.010 4.350 0.000 0.000 0.279 442 T C -0.514 174.109 174.700 -0.129 0.000 0.998 442 T CA -0.714 61.414 62.100 0.047 0.000 0.994 442 T CB 1.946 70.856 68.868 0.070 0.000 0.960 442 T HN 0.308 nan 8.240 nan 0.000 0.448 443 V N 2.073 121.868 119.914 -0.198 0.000 2.577 443 V HA 0.760 4.880 4.120 0.000 0.000 0.303 443 V C 0.660 176.577 176.094 -0.294 0.000 1.042 443 V CA -0.879 61.129 62.300 -0.487 0.000 0.872 443 V CB 1.823 32.899 31.823 -1.245 0.000 0.998 443 V HN 1.263 nan 8.190 nan 0.000 0.423 444 G N 4.836 113.519 108.800 -0.195 0.000 2.332 444 G HA2 0.669 4.629 3.960 0.000 0.000 0.310 444 G HA3 0.669 4.629 3.960 0.000 0.000 0.310 444 G C -0.660 174.192 174.900 -0.080 0.000 1.123 444 G CA -0.398 44.664 45.100 -0.064 0.000 0.873 444 G HN 0.499 nan 8.290 nan 0.000 0.460 445 I N 3.260 123.824 120.570 -0.010 0.000 2.428 445 I HA 0.317 4.487 4.170 0.000 0.000 0.279 445 I C 0.357 176.499 176.117 0.041 0.000 1.040 445 I CA -0.401 60.908 61.300 0.015 0.000 1.171 445 I CB 0.458 38.489 38.000 0.052 0.000 1.312 445 I HN 0.587 nan 8.210 nan 0.000 0.470 446 T N 1.316 115.902 114.554 0.054 0.000 2.865 446 T HA 0.405 4.755 4.350 0.000 0.000 0.294 446 T C 0.179 174.954 174.700 0.125 0.000 1.119 446 T CA -0.637 61.510 62.100 0.079 0.000 1.007 446 T CB 2.559 71.473 68.868 0.076 0.000 1.225 446 T HN 0.272 nan 8.240 nan 0.000 0.515 447 N N -0.509 118.270 118.700 0.132 0.000 2.204 447 N HA 0.265 5.005 4.740 0.000 0.000 0.219 447 N C -0.844 174.833 175.510 0.279 0.000 1.151 447 N CA -0.206 52.951 53.050 0.177 0.000 0.867 447 N CB 0.579 39.113 38.487 0.078 0.000 1.043 447 N HN 0.717 nan 8.380 nan 0.000 0.516 448 T N 0.225 114.891 114.554 0.187 0.000 2.963 448 T HA 0.291 4.642 4.350 0.000 0.000 0.328 448 T C -0.426 174.249 174.700 -0.042 0.000 1.048 448 T CA -0.498 61.635 62.100 0.055 0.000 1.033 448 T CB 1.445 70.333 68.868 0.033 0.000 1.010 448 T HN -0.234 nan 8.240 nan 0.000 0.469 449 V N 2.625 122.425 119.914 -0.191 0.000 2.740 449 V HA 0.442 4.562 4.120 0.000 0.000 0.303 449 V C 1.620 177.649 176.094 -0.108 0.000 1.054 449 V CA 1.153 63.325 62.300 -0.214 0.000 1.106 449 V CB 0.597 32.231 31.823 -0.314 0.000 0.957 449 V HN 1.227 nan 8.190 nan 0.000 0.486 450 G N 3.481 112.232 108.800 -0.082 0.000 2.179 450 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 450 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 450 G C 0.403 175.277 174.900 -0.043 0.000 0.977 450 G CA 0.285 45.350 45.100 -0.057 0.000 0.641 450 G HN 1.285 nan 8.290 nan 0.000 0.533 451 S N 0.162 115.839 115.700 -0.038 0.000 2.584 451 S HA 0.601 5.071 4.470 0.000 0.000 0.270 451 S C 1.589 176.168 174.600 -0.035 0.000 1.346 451 S CA 0.733 58.916 58.200 -0.028 0.000 1.018 451 S CB 1.610 64.802 63.200 -0.014 0.000 0.899 451 S HN 0.687 nan 8.310 nan 0.000 0.542 452 S N 1.274 116.953 115.700 -0.035 0.000 2.372 452 S HA -0.139 4.331 4.470 0.000 0.000 0.227 452 S C 1.706 176.267 174.600 -0.064 0.000 1.044 452 S CA 1.769 59.941 58.200 -0.047 0.000 1.050 452 S CB -0.745 62.428 63.200 -0.045 0.000 0.901 452 S HN 0.695 nan 8.310 nan 0.000 0.447 453 I N 0.897 121.431 120.570 -0.059 0.000 2.315 453 I HA -0.141 4.029 4.170 0.000 0.000 0.248 453 I C 2.664 178.740 176.117 -0.067 0.000 1.117 453 I CA 1.054 62.307 61.300 -0.078 0.000 1.404 453 I CB -0.373 37.605 38.000 -0.036 0.000 1.071 453 I HN 0.308 nan 8.210 nan 0.000 0.419 454 S N 0.870 116.544 115.700 -0.043 0.000 2.368 454 S HA -0.163 4.307 4.470 0.000 0.000 0.225 454 S C 2.188 176.753 174.600 -0.057 0.000 1.030 454 S CA 1.344 59.519 58.200 -0.042 0.000 0.999 454 S CB -0.121 63.060 63.200 -0.031 0.000 0.844 454 S HN 0.340 nan 8.310 nan 0.000 0.459 455 R N 0.226 120.692 120.500 -0.058 0.000 2.119 455 R HA 0.123 4.463 4.340 0.000 0.000 0.222 455 R C 2.158 178.418 176.300 -0.067 0.000 1.088 455 R CA 1.387 57.454 56.100 -0.056 0.000 0.984 455 R CB -0.100 30.171 30.300 -0.049 0.000 0.884 455 R HN 0.540 nan 8.270 nan 0.000 0.447 456 E N 0.088 120.236 120.200 -0.086 0.000 2.447 456 E HA -0.008 4.342 4.350 0.000 0.000 0.195 456 E C 0.180 176.703 176.600 -0.127 0.000 1.028 456 E CA 0.335 56.674 56.400 -0.102 0.000 0.876 456 E CB 0.514 30.144 29.700 -0.117 0.000 0.885 456 E HN 0.300 nan 8.360 nan 0.000 0.500 457 T N -0.534 113.938 114.554 -0.137 0.000 2.860 457 T HA 0.044 4.394 4.350 0.000 0.000 0.299 457 T C 0.711 175.327 174.700 -0.140 0.000 1.045 457 T CA -0.588 61.425 62.100 -0.146 0.000 1.071 457 T CB 1.184 69.968 68.868 -0.139 0.000 0.985 457 T HN -0.186 nan 8.240 nan 0.000 0.537 458 D N 0.087 120.385 120.400 -0.171 0.000 2.183 458 D HA 0.059 4.699 4.640 0.000 0.000 0.203 458 D C 1.160 177.240 176.300 -0.367 0.000 0.969 458 D CA 1.015 54.885 54.000 -0.216 0.000 0.842 458 D CB -0.120 40.545 40.800 -0.224 0.000 0.957 458 D HN 0.833 nan 8.370 nan 0.000 0.484 459 C N -2.635 116.432 119.300 -0.389 0.000 3.336 459 C HA 0.904 5.364 4.460 0.000 0.000 0.339 459 C C 0.085 174.931 174.990 -0.241 0.000 1.468 459 C CA -0.393 58.428 59.018 -0.327 0.000 1.287 459 C CB 1.676 29.136 27.740 -0.468 0.000 1.682 459 C HN 0.318 nan 8.230 nan 0.000 0.451 460 G N -0.865 107.834 108.800 -0.167 0.000 2.430 460 G HA2 0.631 4.592 3.960 0.000 0.000 0.300 460 G HA3 0.631 4.592 3.960 0.000 0.000 0.300 460 G C -2.271 172.589 174.900 -0.067 0.000 1.330 460 G CA -0.156 44.858 45.100 -0.144 0.000 0.813 460 G HN 1.515 nan 8.290 nan 0.000 0.487 461 V N 0.915 120.807 119.914 -0.037 0.000 2.577 461 V HA 0.408 4.529 4.120 0.000 0.000 0.303 461 V C -0.399 175.733 176.094 0.064 0.000 1.042 461 V CA -0.817 61.495 62.300 0.019 0.000 0.872 461 V CB 1.536 33.370 31.823 0.019 0.000 0.998 461 V HN 0.878 nan 8.190 nan 0.000 0.423 462 H N 5.632 124.699 119.070 -0.006 0.000 2.742 462 H HA 0.283 4.839 4.556 0.000 0.000 0.302 462 H C 1.195 176.530 175.328 0.011 0.000 1.069 462 H CA -0.332 55.716 56.048 0.001 0.000 1.446 462 H CB 1.517 31.279 29.762 -0.000 0.000 1.462 462 H HN 0.845 nan 8.280 nan 0.000 0.499 463 I N 1.760 122.126 120.570 -0.340 0.000 3.001 463 I HA -0.128 4.042 4.170 0.000 0.000 0.268 463 I C 0.453 176.335 176.117 -0.391 0.000 1.267 463 I CA 0.786 61.926 61.300 -0.266 0.000 1.472 463 I CB -0.262 37.661 38.000 -0.128 0.000 1.089 463 I HN 0.652 nan 8.210 nan 0.000 0.468 464 N N 0.850 119.020 118.700 -0.883 0.000 2.747 464 N HA -0.227 4.514 4.740 0.000 0.000 0.249 464 N C 0.792 176.186 175.510 -0.192 0.000 1.107 464 N CA 0.787 53.528 53.050 -0.515 0.000 0.707 464 N CB -0.992 37.377 38.487 -0.198 0.000 1.054 464 N HN 0.691 nan 8.380 nan 0.000 0.555 465 A N -0.356 122.362 122.820 -0.170 0.000 2.119 465 A HA 0.497 4.817 4.320 0.000 0.000 0.216 465 A C 1.514 179.093 177.584 -0.008 0.000 1.152 465 A CA 1.515 53.516 52.037 -0.060 0.000 0.708 465 A CB -0.421 18.555 19.000 -0.041 0.000 0.805 465 A HN 1.604 nan 8.150 nan 0.000 0.460 466 G N -1.320 107.493 108.800 0.023 0.000 2.756 466 G HA2 -0.023 3.937 3.960 0.000 0.000 0.678 466 G HA3 -0.023 3.937 3.960 0.000 0.000 0.678 466 G C -3.099 171.835 174.900 0.056 0.000 1.349 466 G CA -0.538 44.598 45.100 0.060 0.000 0.847 466 G HN 0.235 nan 8.290 nan 0.000 0.548 467 P HA 0.299 nan 4.420 nan 0.000 0.264 467 P C -0.345 176.966 177.300 0.019 0.000 1.193 467 P CA 0.451 63.571 63.100 0.033 0.000 0.763 467 P CB 0.913 32.627 31.700 0.023 0.000 0.810 468 E N 3.207 123.410 120.200 0.005 0.000 2.191 468 E HA 0.227 4.577 4.350 0.000 0.000 0.263 468 E C 0.116 176.691 176.600 -0.041 0.000 0.881 468 E CA -0.524 55.873 56.400 -0.004 0.000 0.757 468 E CB 0.751 30.459 29.700 0.013 0.000 1.147 468 E HN 0.184 nan 8.360 nan 0.000 0.414 469 I N 2.740 123.252 120.570 -0.097 0.000 3.339 469 I HA 0.135 4.305 4.170 0.000 0.000 0.285 469 I C 1.337 177.383 176.117 -0.119 0.000 1.201 469 I CA 0.412 61.599 61.300 -0.188 0.000 1.434 469 I CB -0.766 36.854 38.000 -0.633 0.000 1.152 469 I HN 0.557 nan 8.210 nan 0.000 0.443 470 G N 1.369 110.117 108.800 -0.088 0.000 2.272 470 G HA2 0.239 4.199 3.960 0.000 0.000 0.247 470 G HA3 0.239 4.199 3.960 0.000 0.000 0.247 470 G C 1.115 175.988 174.900 -0.046 0.000 1.272 470 G CA -0.176 44.864 45.100 -0.100 0.000 0.921 470 G HN 0.026 nan 8.290 nan 0.000 0.495 471 V N 2.912 122.800 119.914 -0.042 0.000 2.515 471 V HA -0.063 4.057 4.120 0.000 0.000 0.250 471 V C 2.175 178.288 176.094 0.032 0.000 1.058 471 V CA 1.903 64.224 62.300 0.035 0.000 1.064 471 V CB -0.754 31.123 31.823 0.090 0.000 0.675 471 V HN 0.880 nan 8.190 nan 0.000 0.461 472 A N 0.319 123.151 122.820 0.021 0.000 2.310 472 A HA 0.462 4.782 4.320 0.000 0.000 0.300 472 A C 0.440 178.038 177.584 0.023 0.000 1.269 472 A CA 0.189 52.244 52.037 0.030 0.000 0.909 472 A CB 0.320 19.341 19.000 0.036 0.000 1.144 472 A HN 0.259 nan 8.150 nan 0.000 0.540 473 S N 1.864 117.584 115.700 0.033 0.000 2.528 473 S HA 0.427 4.897 4.470 0.000 0.000 0.277 473 S C 1.322 175.955 174.600 0.054 0.000 1.297 473 S CA 0.300 58.528 58.200 0.047 0.000 1.052 473 S CB 0.328 63.570 63.200 0.070 0.000 0.917 473 S HN 1.015 nan 8.310 nan 0.000 0.492 474 T N 2.731 117.319 114.554 0.055 0.000 3.429 474 T HA 0.180 4.531 4.350 0.000 0.000 0.212 474 T C 1.628 176.381 174.700 0.088 0.000 0.980 474 T CA 0.080 62.212 62.100 0.054 0.000 1.201 474 T CB -0.635 68.230 68.868 -0.004 0.000 1.289 474 T HN 0.624 nan 8.240 nan 0.000 0.346 475 K N 2.207 122.629 120.400 0.037 0.000 2.147 475 K HA 0.184 4.504 4.320 0.000 0.000 0.205 475 K C 2.445 179.071 176.600 0.044 0.000 1.049 475 K CA 1.356 57.658 56.287 0.025 0.000 0.936 475 K CB -0.628 31.869 32.500 -0.005 0.000 0.722 475 K HN 0.385 nan 8.250 nan 0.000 0.446 476 A N 0.884 123.741 122.820 0.062 0.000 1.969 476 A HA -0.147 4.173 4.320 0.000 0.000 0.218 476 A C 2.047 179.692 177.584 0.102 0.000 1.169 476 A CA 1.062 53.136 52.037 0.062 0.000 0.635 476 A CB -0.790 18.246 19.000 0.059 0.000 0.810 476 A HN 0.560 nan 8.150 nan 0.000 0.445 477 Y N 1.988 122.310 120.300 0.038 0.000 2.145 477 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 477 Y C 2.799 178.760 175.900 0.103 0.000 1.145 477 Y CA 2.601 60.745 58.100 0.074 0.000 1.148 477 Y CB -0.714 37.795 38.460 0.082 0.000 0.981 477 Y HN 0.414 nan 8.280 nan 0.000 0.507 478 T N -3.265 111.300 114.554 0.018 0.000 2.951 478 T HA -0.087 4.264 4.350 0.000 0.000 0.268 478 T C 2.044 176.692 174.700 -0.086 0.000 1.073 478 T CA 1.262 63.290 62.100 -0.120 0.000 1.134 478 T CB -0.651 68.175 68.868 -0.070 0.000 0.884 478 T HN 0.267 nan 8.240 nan 0.000 0.479 479 S N 1.526 117.203 115.700 -0.038 0.000 2.387 479 S HA -0.054 4.416 4.470 0.000 0.000 0.226 479 S C 2.257 176.848 174.600 -0.015 0.000 1.026 479 S CA 0.811 58.993 58.200 -0.030 0.000 0.972 479 S CB -0.317 62.860 63.200 -0.038 0.000 0.814 479 S HN 0.595 nan 8.310 nan 0.000 0.477 480 Q N -0.099 119.689 119.800 -0.020 0.000 2.084 480 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 480 Q C 1.825 177.822 176.000 -0.004 0.000 0.978 480 Q CA 1.410 57.204 55.803 -0.016 0.000 0.844 480 Q CB -0.281 28.444 28.738 -0.022 0.000 0.898 480 Q HN 0.598 nan 8.270 nan 0.000 0.426 481 F N 0.433 120.234 119.950 -0.248 0.000 2.069 481 F HA -0.292 4.235 4.527 0.000 0.000 0.298 481 F C 2.070 177.793 175.800 -0.129 0.000 1.113 481 F CA 1.053 58.900 58.000 -0.254 0.000 1.214 481 F CB 0.038 38.790 39.000 -0.413 0.000 0.978 481 F HN -0.153 nan 8.300 nan 0.000 0.474 482 V N -0.399 119.634 119.914 0.198 0.000 2.407 482 V HA -0.301 3.819 4.120 0.000 0.000 0.248 482 V C 2.318 178.476 176.094 0.105 0.000 1.055 482 V CA 2.049 64.425 62.300 0.127 0.000 1.049 482 V CB -0.760 31.081 31.823 0.031 0.000 0.662 482 V HN 0.349 nan 8.190 nan 0.000 0.455 483 S N 0.046 115.792 115.700 0.077 0.000 2.368 483 S HA -0.111 4.359 4.470 0.000 0.000 0.225 483 S C 1.877 176.555 174.600 0.131 0.000 1.030 483 S CA 1.471 59.720 58.200 0.082 0.000 0.999 483 S CB -0.318 62.913 63.200 0.051 0.000 0.844 483 S HN 0.479 nan 8.310 nan 0.000 0.459 484 L N 0.876 122.160 121.223 0.102 0.000 2.156 484 L HA -0.021 4.320 4.340 0.000 0.000 0.208 484 L C 2.236 179.186 176.870 0.133 0.000 1.095 484 L CA 0.556 55.465 54.840 0.114 0.000 0.770 484 L CB -0.477 41.564 42.059 -0.030 0.000 0.914 484 L HN 0.184 nan 8.230 nan 0.000 0.439 485 V N -0.373 119.604 119.914 0.104 0.000 2.358 485 V HA -0.294 3.826 4.120 0.000 0.000 0.246 485 V C 2.458 178.605 176.094 0.087 0.000 1.047 485 V CA 1.739 64.096 62.300 0.095 0.000 1.035 485 V CB -0.359 31.550 31.823 0.142 0.000 0.658 485 V HN 0.392 nan 8.190 nan 0.000 0.452 486 M N -1.101 118.564 119.600 0.107 0.000 2.117 486 M HA -0.166 4.314 4.480 0.000 0.000 0.262 486 M C 2.168 178.532 176.300 0.107 0.000 1.065 486 M CA 2.134 57.487 55.300 0.088 0.000 1.114 486 M CB -0.543 32.107 32.600 0.084 0.000 1.361 486 M HN 0.441 nan 8.290 nan 0.000 0.408 487 F N 1.300 121.279 119.950 0.049 0.000 2.065 487 F HA -0.282 4.245 4.527 0.000 0.000 0.298 487 F C 2.401 178.225 175.800 0.040 0.000 1.112 487 F CA 1.871 59.913 58.000 0.070 0.000 1.212 487 F CB -0.320 38.758 39.000 0.131 0.000 0.975 487 F HN 0.088 nan 8.300 nan 0.000 0.476 488 A N 0.952 123.626 122.820 -0.242 0.000 1.917 488 A HA -0.207 4.113 4.320 0.000 0.000 0.219 488 A C 2.250 179.696 177.584 -0.230 0.000 1.182 488 A CA 2.076 53.930 52.037 -0.305 0.000 0.633 488 A CB -1.340 17.599 19.000 -0.102 0.000 0.819 488 A HN 0.565 nan 8.150 nan 0.000 0.448 489 L N -1.411 119.743 121.223 -0.115 0.000 2.083 489 L HA -0.195 4.145 4.340 0.000 0.000 0.209 489 L C 2.862 179.678 176.870 -0.090 0.000 1.083 489 L CA 1.379 56.178 54.840 -0.069 0.000 0.752 489 L CB -0.435 41.618 42.059 -0.010 0.000 0.899 489 L HN 0.440 nan 8.230 nan 0.000 0.433 490 M N -1.428 118.100 119.600 -0.119 0.000 2.132 490 M HA -0.183 4.297 4.480 0.000 0.000 0.263 490 M C 2.326 178.536 176.300 -0.150 0.000 1.065 490 M CA 1.455 56.697 55.300 -0.096 0.000 1.122 490 M CB -0.183 32.390 32.600 -0.045 0.000 1.365 490 M HN 0.240 nan 8.290 nan 0.000 0.411 491 M N -0.099 119.319 119.600 -0.302 0.000 2.213 491 M HA -0.155 4.325 4.480 0.000 0.000 0.263 491 M C 2.069 178.279 176.300 -0.150 0.000 1.062 491 M CA 1.258 56.390 55.300 -0.279 0.000 1.105 491 M CB -1.168 31.158 32.600 -0.456 0.000 1.385 491 M HN 0.532 nan 8.290 nan 0.000 0.417 492 C N -0.727 118.497 119.300 -0.127 0.000 2.778 492 C HA 0.229 4.689 4.460 0.000 0.000 0.294 492 C C 1.310 176.269 174.990 -0.051 0.000 1.331 492 C CA -0.384 58.588 59.018 -0.078 0.000 1.741 492 C CB -1.620 26.078 27.740 -0.071 0.000 2.106 492 C HN 0.510 nan 8.230 nan 0.000 0.603 493 D N 0.268 120.639 120.400 -0.047 0.000 2.349 493 D HA -0.073 4.567 4.640 0.000 0.000 0.224 493 D C 0.993 177.283 176.300 -0.017 0.000 1.029 493 D CA 0.841 54.825 54.000 -0.027 0.000 0.879 493 D CB -0.493 40.295 40.800 -0.019 0.000 0.906 493 D HN 0.449 nan 8.370 nan 0.000 0.528 494 D N -0.342 120.047 120.400 -0.019 0.000 2.369 494 D HA 0.075 4.716 4.640 0.000 0.000 0.211 494 D C -0.157 176.135 176.300 -0.014 0.000 1.077 494 D CA -0.111 53.882 54.000 -0.013 0.000 0.842 494 D CB 0.252 41.046 40.800 -0.010 0.000 0.947 494 D HN 0.037 nan 8.370 nan 0.000 0.509 495 R N 0.926 121.414 120.500 -0.019 0.000 2.198 495 R HA 0.314 4.655 4.340 0.000 0.000 0.339 495 R C 1.167 177.456 176.300 -0.019 0.000 1.020 495 R CA -0.315 55.774 56.100 -0.019 0.000 0.864 495 R CB 1.430 31.716 30.300 -0.023 0.000 1.105 495 R HN 0.151 nan 8.270 nan 0.000 0.463 496 I N 1.380 121.940 120.570 -0.016 0.000 2.208 496 I HA -0.357 3.813 4.170 0.000 0.000 0.245 496 I C 2.298 178.403 176.117 -0.020 0.000 1.097 496 I CA 1.893 63.183 61.300 -0.017 0.000 1.363 496 I CB -0.243 37.750 38.000 -0.013 0.000 1.051 496 I HN 0.613 nan 8.210 nan 0.000 0.413 497 S N 0.390 116.080 115.700 -0.017 0.000 2.447 497 S HA -0.067 4.403 4.470 0.000 0.000 0.233 497 S C 1.717 176.305 174.600 -0.020 0.000 1.006 497 S CA 0.793 58.983 58.200 -0.017 0.000 0.957 497 S CB -0.109 63.083 63.200 -0.014 0.000 0.773 497 S HN 0.335 nan 8.310 nan 0.000 0.507 498 M N 0.657 120.243 119.600 -0.024 0.000 2.371 498 M HA 0.296 4.776 4.480 0.000 0.000 0.246 498 M C 1.390 177.669 176.300 -0.036 0.000 1.103 498 M CA 0.169 55.454 55.300 -0.026 0.000 1.010 498 M CB -0.426 32.158 32.600 -0.027 0.000 1.457 498 M HN 0.255 nan 8.290 nan 0.000 0.486 499 Q N 0.986 120.760 119.800 -0.042 0.000 2.084 499 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 499 Q C 1.738 177.683 176.000 -0.092 0.000 0.978 499 Q CA 1.355 57.120 55.803 -0.064 0.000 0.844 499 Q CB -0.141 28.561 28.738 -0.061 0.000 0.898 499 Q HN 0.422 nan 8.270 nan 0.000 0.426 500 E N 0.475 120.631 120.200 -0.073 0.000 2.106 500 E HA -0.154 4.196 4.350 0.000 0.000 0.192 500 E C 1.987 178.551 176.600 -0.060 0.000 0.984 500 E CA 0.765 57.119 56.400 -0.077 0.000 0.806 500 E CB -0.103 29.568 29.700 -0.049 0.000 0.750 500 E HN 0.121 nan 8.360 nan 0.000 0.458 501 R N 1.347 121.825 120.500 -0.036 0.000 2.081 501 R HA -0.020 4.320 4.340 0.000 0.000 0.235 501 R C 2.165 178.454 176.300 -0.019 0.000 1.131 501 R CA 1.440 57.530 56.100 -0.016 0.000 0.960 501 R CB -0.218 30.080 30.300 -0.004 0.000 0.856 501 R HN 0.014 nan 8.270 nan 0.000 0.436 502 R N 0.150 120.630 120.500 -0.033 0.000 2.081 502 R HA -0.116 4.224 4.340 0.000 0.000 0.235 502 R C 2.287 178.576 176.300 -0.019 0.000 1.131 502 R CA 1.729 57.819 56.100 -0.017 0.000 0.960 502 R CB -0.333 29.954 30.300 -0.021 0.000 0.856 502 R HN 0.251 nan 8.270 nan 0.000 0.436 503 K N 1.260 121.582 120.400 -0.129 0.000 2.057 503 K HA -0.193 4.127 4.320 0.000 0.000 0.206 503 K C 2.008 178.583 176.600 -0.042 0.000 1.050 503 K CA 1.440 57.575 56.287 -0.254 0.000 0.935 503 K CB 0.006 32.189 32.500 -0.528 0.000 0.715 503 K HN 0.121 nan 8.250 nan 0.000 0.439 504 E N 0.697 120.879 120.200 -0.031 0.000 2.049 504 E HA -0.232 4.118 4.350 0.000 0.000 0.198 504 E C 1.972 178.596 176.600 0.040 0.000 1.007 504 E CA 1.813 58.219 56.400 0.011 0.000 0.809 504 E CB -0.126 29.577 29.700 0.005 0.000 0.749 504 E HN 0.399 nan 8.360 nan 0.000 0.450 505 I N 0.250 120.846 120.570 0.043 0.000 2.252 505 I HA -0.281 3.889 4.170 0.000 0.000 0.245 505 I C 2.659 178.845 176.117 0.114 0.000 1.102 505 I CA 0.968 62.302 61.300 0.057 0.000 1.385 505 I CB -0.206 37.823 38.000 0.048 0.000 1.064 505 I HN 0.218 nan 8.210 nan 0.000 0.414 506 M N 0.064 119.773 119.600 0.182 0.000 2.229 506 M HA -0.168 4.312 4.480 0.000 0.000 0.264 506 M C 2.290 178.788 176.300 0.329 0.000 1.063 506 M CA 1.675 57.168 55.300 0.321 0.000 1.114 506 M CB -0.239 32.627 32.600 0.443 0.000 1.387 506 M HN 0.244 nan 8.290 nan 0.000 0.420 507 L N -0.660 120.707 121.223 0.241 0.000 2.093 507 L HA -0.085 4.255 4.340 0.000 0.000 0.208 507 L C 2.680 179.561 176.870 0.018 0.000 1.085 507 L CA 1.143 56.055 54.840 0.121 0.000 0.755 507 L CB -1.213 40.915 42.059 0.115 0.000 0.904 507 L HN 0.386 nan 8.230 nan 0.000 0.435 508 G N 0.403 109.223 108.800 0.032 0.000 2.446 508 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 508 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 508 G C 1.616 176.502 174.900 -0.023 0.000 1.168 508 G CA 0.685 45.778 45.100 -0.012 0.000 0.771 508 G HN 0.230 nan 8.290 nan 0.000 0.551 509 L N 0.128 121.377 121.223 0.043 0.000 2.079 509 L HA -0.082 4.258 4.340 0.000 0.000 0.210 509 L C 2.828 179.674 176.870 -0.039 0.000 1.081 509 L CA 1.609 56.493 54.840 0.073 0.000 0.752 509 L CB -0.326 41.873 42.059 0.233 0.000 0.896 509 L HN 0.257 nan 8.230 nan 0.000 0.433 510 K N 0.376 120.619 120.400 -0.262 0.000 2.026 510 K HA -0.201 4.119 4.320 0.000 0.000 0.208 510 K C 2.222 178.608 176.600 -0.357 0.000 1.048 510 K CA 1.443 57.281 56.287 -0.748 0.000 0.929 510 K CB 0.065 31.996 32.500 -0.950 0.000 0.713 510 K HN 0.046 nan 8.250 nan 0.000 0.439 511 R N 0.276 120.649 120.500 -0.211 0.000 2.235 511 R HA -0.012 4.328 4.340 0.000 0.000 0.213 511 R C 1.982 178.220 176.300 -0.105 0.000 1.059 511 R CA 0.301 56.320 56.100 -0.135 0.000 0.997 511 R CB -0.204 30.041 30.300 -0.091 0.000 0.884 511 R HN 0.160 nan 8.270 nan 0.000 0.462 512 L N 0.984 122.146 121.223 -0.101 0.000 2.046 512 L HA -0.062 4.279 4.340 0.000 0.000 0.208 512 L C -1.061 175.760 176.870 -0.081 0.000 1.077 512 L CA 1.982 56.768 54.840 -0.090 0.000 0.747 512 L CB -0.838 41.168 42.059 -0.090 0.000 0.896 512 L HN 0.060 nan 8.230 nan 0.000 0.432 513 P HA -0.137 nan 4.420 nan 0.000 0.215 513 P C 1.009 178.277 177.300 -0.053 0.000 1.153 513 P CA 1.585 64.650 63.100 -0.058 0.000 0.853 513 P CB -0.072 31.600 31.700 -0.045 0.000 0.788 514 D N -0.900 119.466 120.400 -0.056 0.000 2.144 514 D HA -0.089 4.551 4.640 0.000 0.000 0.199 514 D C 2.014 178.287 176.300 -0.044 0.000 0.984 514 D CA 0.957 54.930 54.000 -0.045 0.000 0.834 514 D CB -0.591 40.181 40.800 -0.047 0.000 0.955 514 D HN 0.194 nan 8.370 nan 0.000 0.465 515 L N 0.377 121.567 121.223 -0.054 0.000 2.156 515 L HA -0.054 4.286 4.340 0.000 0.000 0.208 515 L C 2.476 179.310 176.870 -0.059 0.000 1.095 515 L CA 0.487 55.296 54.840 -0.052 0.000 0.770 515 L CB -0.254 41.770 42.059 -0.058 0.000 0.914 515 L HN 0.008 nan 8.230 nan 0.000 0.439 516 I N 0.088 120.616 120.570 -0.071 0.000 2.226 516 I HA -0.311 3.860 4.170 0.000 0.000 0.245 516 I C 2.512 178.578 176.117 -0.085 0.000 1.100 516 I CA 1.430 62.678 61.300 -0.087 0.000 1.374 516 I CB -0.315 37.629 38.000 -0.094 0.000 1.057 516 I HN 0.234 nan 8.210 nan 0.000 0.413 517 K N 0.529 120.895 120.400 -0.057 0.000 2.063 517 K HA -0.260 4.060 4.320 0.000 0.000 0.208 517 K C 2.073 178.656 176.600 -0.029 0.000 1.048 517 K CA 1.684 57.951 56.287 -0.033 0.000 0.928 517 K CB -0.232 32.264 32.500 -0.007 0.000 0.713 517 K HN 0.357 nan 8.250 nan 0.000 0.442 518 E N 0.817 121.000 120.200 -0.029 0.000 2.110 518 E HA -0.161 4.189 4.350 0.000 0.000 0.193 518 E C 1.914 178.499 176.600 -0.025 0.000 0.988 518 E CA 0.928 57.317 56.400 -0.019 0.000 0.804 518 E CB 0.196 29.886 29.700 -0.018 0.000 0.745 518 E HN 0.034 nan 8.360 nan 0.000 0.458 519 V N 1.305 121.191 119.914 -0.046 0.000 2.343 519 V HA -0.258 3.862 4.120 0.000 0.000 0.247 519 V C 2.389 178.438 176.094 -0.074 0.000 1.051 519 V CA 1.428 63.696 62.300 -0.054 0.000 1.036 519 V CB -0.404 31.378 31.823 -0.068 0.000 0.654 519 V HN 0.353 nan 8.190 nan 0.000 0.451 520 L N 0.931 122.077 121.223 -0.129 0.000 2.265 520 L HA -0.123 4.217 4.340 0.000 0.000 0.215 520 L C 2.567 179.437 176.870 -0.000 0.000 1.117 520 L CA 1.537 56.249 54.840 -0.213 0.000 0.782 520 L CB -0.640 41.181 42.059 -0.397 0.000 0.914 520 L HN 0.555 nan 8.230 nan 0.000 0.441 521 S N 0.230 115.948 115.700 0.029 0.000 2.515 521 S HA -0.156 4.314 4.470 0.000 0.000 0.231 521 S C 1.713 176.351 174.600 0.063 0.000 0.987 521 S CA 0.621 58.862 58.200 0.068 0.000 0.936 521 S CB -0.289 62.937 63.200 0.043 0.000 0.766 521 S HN 0.601 nan 8.310 nan 0.000 0.528 522 M N 0.326 119.953 119.600 0.045 0.000 2.530 522 M HA 0.321 4.801 4.480 0.000 0.000 0.231 522 M C 1.020 177.364 176.300 0.074 0.000 1.180 522 M CA 0.581 55.909 55.300 0.046 0.000 0.985 522 M CB -0.393 32.223 32.600 0.027 0.000 1.623 522 M HN 0.063 nan 8.290 nan 0.000 0.475 523 D N 2.076 122.554 120.400 0.129 0.000 2.133 523 D HA -0.245 4.395 4.640 0.000 0.000 0.192 523 D C 1.142 177.510 176.300 0.113 0.000 1.001 523 D CA 2.259 56.392 54.000 0.222 0.000 0.844 523 D CB 0.110 41.144 40.800 0.390 0.000 0.944 523 D HN 0.447 nan 8.370 nan 0.000 0.447 524 D N -0.189 120.248 120.400 0.062 0.000 2.117 524 D HA -0.153 4.487 4.640 0.000 0.000 0.197 524 D C 1.843 178.122 176.300 -0.035 0.000 0.987 524 D CA 0.882 54.875 54.000 -0.012 0.000 0.829 524 D CB -0.419 40.383 40.800 0.002 0.000 0.961 524 D HN 0.511 nan 8.370 nan 0.000 0.460 525 E N -0.007 120.193 120.200 -0.001 0.000 2.110 525 E HA -0.160 4.190 4.350 0.000 0.000 0.193 525 E C 1.779 178.378 176.600 -0.003 0.000 0.988 525 E CA 0.691 57.091 56.400 -0.001 0.000 0.804 525 E CB 0.128 29.836 29.700 0.014 0.000 0.745 525 E HN 0.103 nan 8.360 nan 0.000 0.458 526 I N 1.286 121.865 120.570 0.016 0.000 2.353 526 I HA -0.203 3.967 4.170 0.000 0.000 0.248 526 I C 2.511 178.613 176.117 -0.026 0.000 1.119 526 I CA 1.048 62.378 61.300 0.050 0.000 1.417 526 I CB -1.470 36.623 38.000 0.155 0.000 1.078 526 I HN 0.282 nan 8.210 nan 0.000 0.421 527 Q N 1.745 121.411 119.800 -0.223 0.000 2.135 527 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 527 Q C 2.045 177.933 176.000 -0.187 0.000 0.981 527 Q CA 1.563 57.097 55.803 -0.449 0.000 0.856 527 Q CB 0.071 28.415 28.738 -0.657 0.000 0.902 527 Q HN 0.502 nan 8.270 nan 0.000 0.425 528 K N -0.028 120.308 120.400 -0.106 0.000 2.103 528 K HA -0.123 4.198 4.320 0.000 0.000 0.204 528 K C 2.149 178.738 176.600 -0.018 0.000 1.052 528 K CA 0.785 57.040 56.287 -0.054 0.000 0.945 528 K CB -0.165 32.316 32.500 -0.032 0.000 0.722 528 K HN 0.100 nan 8.250 nan 0.000 0.443 529 L N 1.321 122.542 121.223 -0.004 0.000 2.083 529 L HA -0.117 4.223 4.340 0.000 0.000 0.209 529 L C 2.151 179.042 176.870 0.035 0.000 1.083 529 L CA 1.632 56.486 54.840 0.023 0.000 0.752 529 L CB -0.563 41.516 42.059 0.033 0.000 0.899 529 L HN 0.106 nan 8.230 nan 0.000 0.433 530 A N -1.216 121.616 122.820 0.019 0.000 1.930 530 A HA -0.183 4.137 4.320 0.000 0.000 0.217 530 A C 2.361 179.964 177.584 0.031 0.000 1.175 530 A CA 1.971 54.027 52.037 0.031 0.000 0.627 530 A CB -1.276 17.740 19.000 0.026 0.000 0.815 530 A HN 0.616 nan 8.150 nan 0.000 0.443 531 T N -1.614 112.931 114.554 -0.015 0.000 2.833 531 T HA -0.158 4.192 4.350 0.000 0.000 0.269 531 T C 1.467 176.271 174.700 0.174 0.000 1.054 531 T CA 1.615 63.737 62.100 0.037 0.000 1.135 531 T CB -0.468 68.386 68.868 -0.024 0.000 0.869 531 T HN 0.633 nan 8.240 nan 0.000 0.466 532 E N 0.604 120.868 120.200 0.106 0.000 2.274 532 E HA 0.127 4.477 4.350 0.000 0.000 0.194 532 E C 1.879 178.543 176.600 0.107 0.000 0.996 532 E CA 0.638 57.099 56.400 0.102 0.000 0.840 532 E CB -0.093 29.645 29.700 0.063 0.000 0.772 532 E HN 0.499 nan 8.360 nan 0.000 0.491 533 L N -0.157 121.138 121.223 0.121 0.000 2.638 533 L HA 0.045 4.385 4.340 0.000 0.000 0.232 533 L C 1.791 178.716 176.870 0.092 0.000 1.099 533 L CA -0.124 54.771 54.840 0.093 0.000 0.883 533 L CB 0.189 42.296 42.059 0.080 0.000 1.136 533 L HN 0.238 nan 8.230 nan 0.000 0.492 534 Y N -1.981 118.266 120.300 -0.088 0.000 2.616 534 Y HA -0.058 4.492 4.550 0.000 0.000 0.296 534 Y C 1.795 177.580 175.900 -0.193 0.000 1.154 534 Y CA 0.727 58.736 58.100 -0.152 0.000 1.325 534 Y CB -1.016 37.315 38.460 -0.214 0.000 1.007 534 Y HN 0.186 nan 8.280 nan 0.000 0.542 535 H N -0.375 118.427 119.070 -0.445 0.000 2.548 535 H HA 0.128 4.684 4.556 0.000 0.000 0.265 535 H C 0.583 175.828 175.328 -0.139 0.000 0.969 535 H CA 0.029 55.857 56.048 -0.366 0.000 1.155 535 H CB 0.246 29.799 29.762 -0.348 0.000 1.394 535 H HN 0.228 nan 8.280 nan 0.000 0.570 536 Q N 0.708 120.522 119.800 0.024 0.000 2.394 536 Q HA 0.079 4.419 4.340 0.000 0.000 0.248 536 Q C 0.693 176.727 176.000 0.058 0.000 0.992 536 Q CA 0.326 56.155 55.803 0.043 0.000 0.888 536 Q CB 1.266 30.030 28.738 0.043 0.000 1.257 536 Q HN 0.396 nan 8.270 nan 0.000 0.462 537 K N -0.088 120.350 120.400 0.063 0.000 2.335 537 K HA 0.182 4.502 4.320 0.000 0.000 0.195 537 K C 0.166 176.831 176.600 0.107 0.000 1.058 537 K CA 0.308 56.648 56.287 0.089 0.000 0.988 537 K CB 0.727 33.276 32.500 0.082 0.000 0.880 537 K HN 0.322 nan 8.250 nan 0.000 0.513 538 S N 0.099 115.839 115.700 0.066 0.000 2.599 538 S HA 0.530 5.000 4.470 0.000 0.000 0.287 538 S C -1.621 172.987 174.600 0.014 0.000 1.105 538 S CA -0.774 57.442 58.200 0.027 0.000 0.899 538 S CB 2.747 65.924 63.200 -0.039 0.000 1.100 538 S HN -0.047 nan 8.310 nan 0.000 0.482 539 V N 2.695 122.604 119.914 -0.008 0.000 2.924 539 V HA 0.520 4.640 4.120 0.000 0.000 0.300 539 V C -2.037 174.047 176.094 -0.017 0.000 1.227 539 V CA -0.654 61.646 62.300 0.000 0.000 0.954 539 V CB 1.550 33.389 31.823 0.026 0.000 1.055 539 V HN 0.809 nan 8.190 nan 0.000 0.429 540 L N 7.012 128.227 121.223 -0.013 0.000 2.282 540 L HA 0.623 4.963 4.340 0.000 0.000 0.288 540 L C -0.587 176.291 176.870 0.013 0.000 1.033 540 L CA -0.493 54.342 54.840 -0.009 0.000 0.807 540 L CB 1.630 43.681 42.059 -0.013 0.000 1.209 540 L HN 0.513 nan 8.230 nan 0.000 0.423 541 I N 4.209 124.794 120.570 0.026 0.000 2.382 541 I HA 0.411 4.582 4.170 0.000 0.000 0.286 541 I C -0.333 175.819 176.117 0.058 0.000 1.002 541 I CA -0.241 61.082 61.300 0.038 0.000 1.135 541 I CB 1.551 39.572 38.000 0.035 0.000 1.288 541 I HN 0.530 nan 8.210 nan 0.000 0.448 542 M N 5.304 124.940 119.600 0.061 0.000 2.383 542 M HA 0.779 5.260 4.480 0.000 0.000 0.325 542 M C 0.026 176.386 176.300 0.099 0.000 1.092 542 M CA -0.425 54.919 55.300 0.074 0.000 0.961 542 M CB 2.369 34.995 32.600 0.042 0.000 1.672 542 M HN 0.715 nan 8.290 nan 0.000 0.438 543 G N 1.889 110.773 108.800 0.141 0.000 2.623 543 G HA2 0.794 4.754 3.960 0.000 0.000 0.290 543 G HA3 0.794 4.754 3.960 0.000 0.000 0.290 543 G C -1.920 173.083 174.900 0.172 0.000 1.437 543 G CA -0.944 44.260 45.100 0.172 0.000 0.798 543 G HN 0.847 nan 8.290 nan 0.000 0.488 544 R N -0.858 119.741 120.500 0.166 0.000 2.817 544 R HA 0.843 5.184 4.340 0.000 0.000 0.268 544 R C 0.731 177.117 176.300 0.143 0.000 1.027 544 R CA 0.009 56.168 56.100 0.097 0.000 0.928 544 R CB 1.141 31.451 30.300 0.017 0.000 1.228 544 R HN 2.312 nan 8.270 nan 0.000 0.469 545 G N 0.628 109.460 108.800 0.053 0.000 2.574 545 G HA2 -0.411 3.550 3.960 0.000 0.000 0.286 545 G HA3 -0.411 3.550 3.960 0.000 0.000 0.286 545 G C 0.291 175.215 174.900 0.039 0.000 1.212 545 G CA 0.709 45.805 45.100 -0.007 0.000 0.979 545 G HN 0.691 nan 8.290 nan 0.000 0.557 546 Y N 0.705 121.065 120.300 0.100 0.000 2.298 546 Y HA -0.090 4.460 4.550 0.000 0.000 0.287 546 Y C 2.782 178.540 175.900 -0.238 0.000 1.164 546 Y CA 2.182 60.276 58.100 -0.010 0.000 1.229 546 Y CB -0.221 38.272 38.460 0.054 0.000 0.977 546 Y HN 0.543 nan 8.280 nan 0.000 0.538 547 H N -2.221 117.021 119.070 0.286 0.000 2.526 547 H HA -0.044 4.512 4.556 0.000 0.000 0.274 547 H C 1.426 176.883 175.328 0.214 0.000 0.999 547 H CA 0.229 56.410 56.048 0.221 0.000 1.157 547 H CB -0.095 29.776 29.762 0.181 0.000 1.407 547 H HN 0.368 nan 8.280 nan 0.000 0.568 548 Y N 2.071 122.397 120.300 0.043 0.000 2.145 548 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 548 Y C 2.487 178.375 175.900 -0.020 0.000 1.145 548 Y CA 1.261 59.371 58.100 0.017 0.000 1.148 548 Y CB -0.552 37.907 38.460 -0.001 0.000 0.981 548 Y HN 0.138 nan 8.280 nan 0.000 0.507 549 A N -0.653 122.082 122.820 -0.143 0.000 1.940 549 A HA -0.221 4.099 4.320 0.000 0.000 0.219 549 A C 2.245 179.722 177.584 -0.177 0.000 1.176 549 A CA 2.431 54.321 52.037 -0.246 0.000 0.631 549 A CB -1.347 17.611 19.000 -0.070 0.000 0.814 549 A HN 0.533 nan 8.150 nan 0.000 0.446 550 T N -0.731 113.807 114.554 -0.027 0.000 2.746 550 T HA -0.192 4.158 4.350 0.000 0.000 0.267 550 T C 1.892 176.576 174.700 -0.027 0.000 1.039 550 T CA 1.624 63.749 62.100 0.041 0.000 1.142 550 T CB -0.689 68.313 68.868 0.222 0.000 0.866 550 T HN 0.617 nan 8.240 nan 0.000 0.444 551 C N 0.943 120.238 119.300 -0.009 0.000 2.440 551 C HA 0.151 4.612 4.460 0.000 0.000 0.278 551 C C 2.708 177.623 174.990 -0.125 0.000 1.295 551 C CA 0.095 59.107 59.018 -0.011 0.000 1.738 551 C CB -1.395 26.400 27.740 0.090 0.000 1.987 551 C HN 0.505 nan 8.230 nan 0.000 0.492 552 L N 0.834 121.869 121.223 -0.313 0.000 2.056 552 L HA -0.132 4.209 4.340 0.000 0.000 0.207 552 L C 2.758 179.287 176.870 -0.568 0.000 1.078 552 L CA 1.719 56.260 54.840 -0.498 0.000 0.749 552 L CB -0.663 40.875 42.059 -0.868 0.000 0.901 552 L HN 0.285 nan 8.230 nan 0.000 0.433 553 E N 0.537 120.373 120.200 -0.608 0.000 2.107 553 E HA -0.109 4.241 4.350 0.000 0.000 0.191 553 E C 2.060 178.557 176.600 -0.170 0.000 0.982 553 E CA 1.301 57.494 56.400 -0.345 0.000 0.809 553 E CB -0.298 29.112 29.700 -0.483 0.000 0.756 553 E HN 0.289 nan 8.360 nan 0.000 0.459 554 G N 0.423 109.139 108.800 -0.140 0.000 2.418 554 G HA2 -0.221 3.740 3.960 0.000 0.000 0.217 554 G HA3 -0.221 3.740 3.960 0.000 0.000 0.217 554 G C 1.719 176.609 174.900 -0.017 0.000 1.158 554 G CA 1.071 46.138 45.100 -0.054 0.000 0.771 554 G HN 0.440 nan 8.290 nan 0.000 0.545 555 A N 0.501 123.308 122.820 -0.023 0.000 1.902 555 A HA 0.034 4.354 4.320 0.000 0.000 0.217 555 A C 2.355 179.970 177.584 0.051 0.000 1.181 555 A CA 1.733 53.783 52.037 0.021 0.000 0.623 555 A CB -0.496 18.516 19.000 0.019 0.000 0.818 555 A HN 0.451 nan 8.150 nan 0.000 0.443 556 L N -0.242 121.011 121.223 0.051 0.000 2.012 556 L HA -0.166 4.174 4.340 0.000 0.000 0.210 556 L C 2.183 179.096 176.870 0.073 0.000 1.073 556 L CA 2.172 57.071 54.840 0.098 0.000 0.748 556 L CB -0.553 41.616 42.059 0.182 0.000 0.891 556 L HN 0.194 nan 8.230 nan 0.000 0.431 557 K N -0.157 120.267 120.400 0.041 0.000 2.063 557 K HA -0.150 4.170 4.320 0.000 0.000 0.208 557 K C 2.200 178.832 176.600 0.053 0.000 1.048 557 K CA 2.076 58.385 56.287 0.037 0.000 0.928 557 K CB -0.543 31.964 32.500 0.012 0.000 0.713 557 K HN 0.448 nan 8.250 nan 0.000 0.442 558 I N 1.003 121.606 120.570 0.055 0.000 2.252 558 I HA -0.267 3.904 4.170 0.000 0.000 0.245 558 I C 2.345 178.516 176.117 0.090 0.000 1.102 558 I CA 1.156 62.494 61.300 0.064 0.000 1.385 558 I CB -0.170 37.868 38.000 0.065 0.000 1.064 558 I HN 0.150 nan 8.210 nan 0.000 0.414 559 K N 0.753 121.220 120.400 0.111 0.000 2.032 559 K HA -0.223 4.097 4.320 0.000 0.000 0.209 559 K C 2.019 178.725 176.600 0.177 0.000 1.048 559 K CA 1.660 58.034 56.287 0.146 0.000 0.927 559 K CB -0.214 32.362 32.500 0.127 0.000 0.712 559 K HN 0.349 nan 8.250 nan 0.000 0.441 560 E N 0.417 120.697 120.200 0.134 0.000 2.070 560 E HA -0.203 4.147 4.350 0.000 0.000 0.197 560 E C 1.993 178.713 176.600 0.201 0.000 1.004 560 E CA 1.791 58.279 56.400 0.146 0.000 0.805 560 E CB -0.061 29.696 29.700 0.095 0.000 0.744 560 E HN 0.495 nan 8.360 nan 0.000 0.451 561 I N -3.302 117.315 120.570 0.079 0.000 4.288 561 I HA 0.162 4.332 4.170 0.000 0.000 0.331 561 I C 2.008 177.916 176.117 -0.349 0.000 1.322 561 I CA 0.526 61.794 61.300 -0.053 0.000 1.149 561 I CB 0.550 38.552 38.000 0.003 0.000 1.112 561 I HN -0.062 nan 8.210 nan 0.000 0.403 562 T N -2.857 111.546 114.554 -0.252 0.000 3.015 562 T HA 0.090 4.440 4.350 0.000 0.000 0.250 562 T C 0.888 175.443 174.700 -0.241 0.000 1.057 562 T CA 0.631 62.602 62.100 -0.214 0.000 1.066 562 T CB -0.251 68.608 68.868 -0.015 0.000 0.959 562 T HN 0.384 nan 8.240 nan 0.000 0.488 563 Y N -0.795 119.557 120.300 0.087 0.000 4.798 563 Y HA -0.201 4.349 4.550 0.000 0.000 0.237 563 Y C 0.461 176.416 175.900 0.093 0.000 1.017 563 Y CA -0.156 57.971 58.100 0.045 0.000 2.010 563 Y CB -2.993 35.439 38.460 -0.047 0.000 1.582 563 Y HN 0.503 nan 8.280 nan 0.000 0.621 564 M N 0.908 120.633 119.600 0.208 0.000 2.240 564 M HA 0.145 4.626 4.480 0.000 0.000 0.333 564 M C 0.910 177.341 176.300 0.219 0.000 1.110 564 M CA 0.069 55.480 55.300 0.185 0.000 1.173 564 M CB 0.478 33.159 32.600 0.135 0.000 1.458 564 M HN 0.379 nan 8.290 nan 0.000 0.458 565 H N 2.953 122.074 119.070 0.085 0.000 2.882 565 H HA 0.286 4.842 4.556 0.000 0.000 0.258 565 H C -0.776 174.589 175.328 0.061 0.000 1.579 565 H CA -0.787 55.303 56.048 0.070 0.000 1.340 565 H CB 0.203 30.001 29.762 0.060 0.000 1.645 565 H HN 0.674 nan 8.280 nan 0.000 0.541 566 S N 3.328 119.147 115.700 0.199 0.000 2.525 566 S HA 0.234 4.705 4.470 0.000 0.000 0.278 566 S C -0.121 174.536 174.600 0.094 0.000 1.234 566 S CA -0.977 57.277 58.200 0.090 0.000 1.058 566 S CB 2.518 65.771 63.200 0.088 0.000 0.983 566 S HN 0.772 nan 8.310 nan 0.000 0.495 567 E N 1.419 121.629 120.200 0.016 0.000 2.246 567 E HA 0.494 4.845 4.350 0.000 0.000 0.266 567 E C -0.250 176.372 176.600 0.037 0.000 0.880 567 E CA -0.818 55.601 56.400 0.033 0.000 0.762 567 E CB 1.452 31.140 29.700 -0.020 0.000 1.180 567 E HN 0.881 nan 8.360 nan 0.000 0.416 568 G N 4.701 113.533 108.800 0.053 0.000 2.355 568 G HA2 0.407 4.367 3.960 0.000 0.000 0.276 568 G HA3 0.407 4.367 3.960 0.000 0.000 0.276 568 G C -0.307 174.671 174.900 0.129 0.000 1.198 568 G CA -0.320 44.821 45.100 0.067 0.000 0.876 568 G HN 0.399 nan 8.290 nan 0.000 0.478 569 I N 3.149 123.801 120.570 0.136 0.000 2.410 569 I HA 0.209 4.379 4.170 0.000 0.000 0.286 569 I C 0.301 176.504 176.117 0.142 0.000 1.009 569 I CA -1.038 60.338 61.300 0.126 0.000 1.111 569 I CB 1.627 39.666 38.000 0.065 0.000 1.262 569 I HN 0.328 nan 8.210 nan 0.000 0.443 570 L N 5.425 126.704 121.223 0.092 0.000 2.584 570 L HA 0.023 4.363 4.340 0.000 0.000 0.272 570 L C 1.535 178.365 176.870 -0.067 0.000 1.195 570 L CA 0.163 54.917 54.840 -0.143 0.000 0.920 570 L CB 1.316 43.116 42.059 -0.433 0.000 1.173 570 L HN 0.845 nan 8.230 nan 0.000 0.489 571 A N 4.273 127.071 122.820 -0.037 0.000 1.972 571 A HA -0.106 4.214 4.320 0.000 0.000 0.219 571 A C 1.937 179.502 177.584 -0.032 0.000 1.169 571 A CA 1.485 53.514 52.037 -0.014 0.000 0.635 571 A CB -0.601 18.404 19.000 0.007 0.000 0.810 571 A HN 0.931 nan 8.150 nan 0.000 0.446 572 G N -1.136 107.636 108.800 -0.047 0.000 2.509 572 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 572 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 572 G C 1.227 176.135 174.900 0.014 0.000 1.124 572 G CA 0.710 45.794 45.100 -0.028 0.000 0.776 572 G HN 0.480 nan 8.290 nan 0.000 0.547 573 E N -0.123 120.086 120.200 0.016 0.000 2.472 573 E HA 0.164 4.514 4.350 0.000 0.000 0.196 573 E C 2.266 178.892 176.600 0.044 0.000 1.033 573 E CA -0.421 56.039 56.400 0.100 0.000 0.886 573 E CB 0.101 29.838 29.700 0.061 0.000 0.944 573 E HN 0.354 nan 8.360 nan 0.000 0.492 574 L N 1.136 122.352 121.223 -0.012 0.000 2.010 574 L HA -0.264 4.077 4.340 0.000 0.000 0.219 574 L C 1.966 178.796 176.870 -0.067 0.000 1.077 574 L CA 1.735 56.558 54.840 -0.028 0.000 0.773 574 L CB -0.143 41.894 42.059 -0.037 0.000 0.892 574 L HN 0.052 nan 8.230 nan 0.000 0.436 575 K N -1.431 118.873 120.400 -0.161 0.000 2.515 575 K HA -0.125 4.195 4.320 0.000 0.000 0.196 575 K C 1.330 177.758 176.600 -0.288 0.000 1.038 575 K CA 0.466 56.607 56.287 -0.243 0.000 0.967 575 K CB 0.018 32.322 32.500 -0.325 0.000 0.780 575 K HN 0.487 nan 8.250 nan 0.000 0.483 576 H N -1.960 117.104 119.070 -0.010 0.000 2.529 576 H HA 0.183 4.739 4.556 0.000 0.000 0.277 576 H C 1.185 176.512 175.328 -0.003 0.000 1.004 576 H CA 0.877 56.920 56.048 -0.007 0.000 1.167 576 H CB 1.338 31.094 29.762 -0.010 0.000 1.445 576 H HN 0.417 nan 8.280 nan 0.000 0.554 577 G N 0.439 109.281 108.800 0.070 0.000 4.338 577 G HA2 -0.127 3.833 3.960 0.000 0.000 0.195 577 G HA3 -0.127 3.833 3.960 0.000 0.000 0.195 577 G C -1.364 173.551 174.900 0.025 0.000 1.164 577 G CA -0.273 44.857 45.100 0.049 0.000 0.872 577 G HN 0.080 nan 8.290 nan 0.000 0.301 578 P HA -0.013 nan 4.420 nan 0.000 0.218 578 P C 1.937 179.237 177.300 -0.001 0.000 1.146 578 P CA 0.685 63.792 63.100 0.011 0.000 0.813 578 P CB 0.050 31.760 31.700 0.015 0.000 0.778 579 L N -0.417 120.801 121.223 -0.009 0.000 2.191 579 L HA -0.064 4.276 4.340 0.000 0.000 0.212 579 L C 2.100 178.963 176.870 -0.011 0.000 1.103 579 L CA 1.571 56.400 54.840 -0.017 0.000 0.769 579 L CB -1.405 40.635 42.059 -0.032 0.000 0.908 579 L HN -0.105 nan 8.230 nan 0.000 0.438 580 A N -1.054 121.763 122.820 -0.005 0.000 2.125 580 A HA -0.097 4.223 4.320 0.000 0.000 0.219 580 A C 2.098 179.681 177.584 -0.002 0.000 1.156 580 A CA 1.303 53.339 52.037 -0.002 0.000 0.671 580 A CB -0.671 18.331 19.000 0.004 0.000 0.794 580 A HN 0.485 nan 8.150 nan 0.000 0.459 581 L N -0.300 120.921 121.223 -0.003 0.000 2.492 581 L HA 0.035 4.375 4.340 0.000 0.000 0.223 581 L C 0.124 176.990 176.870 -0.008 0.000 1.132 581 L CA -0.022 54.815 54.840 -0.006 0.000 0.850 581 L CB -0.281 41.770 42.059 -0.013 0.000 0.966 581 L HN 0.078 nan 8.230 nan 0.000 0.454 582 V N 2.012 121.921 119.914 -0.008 0.000 2.455 582 V HA 0.138 4.258 4.120 0.000 0.000 0.273 582 V C -0.246 175.844 176.094 -0.007 0.000 1.045 582 V CA -0.148 62.147 62.300 -0.008 0.000 0.976 582 V CB 0.922 32.738 31.823 -0.011 0.000 0.993 582 V HN 0.369 nan 8.190 nan 0.000 0.475 583 D N 3.109 123.506 120.400 -0.005 0.000 2.921 583 D HA 0.232 4.873 4.640 0.000 0.000 0.329 583 D C 0.614 176.912 176.300 -0.003 0.000 1.293 583 D CA -0.603 53.395 54.000 -0.004 0.000 0.964 583 D CB 0.792 41.590 40.800 -0.003 0.000 1.435 583 D HN 0.328 nan 8.370 nan 0.000 0.548 584 K N -0.433 119.966 120.400 -0.002 0.000 2.362 584 K HA 0.088 4.408 4.320 0.000 0.000 0.200 584 K C 1.212 177.812 176.600 0.001 0.000 1.046 584 K CA 0.962 57.248 56.287 -0.001 0.000 0.952 584 K CB -0.250 32.249 32.500 -0.001 0.000 0.753 584 K HN 0.365 nan 8.250 nan 0.000 0.466 585 L N 0.204 121.427 121.223 0.000 0.000 2.554 585 L HA 0.231 4.572 4.340 0.000 0.000 0.225 585 L C 0.697 177.570 176.870 0.004 0.000 1.104 585 L CA -0.475 54.366 54.840 0.002 0.000 0.866 585 L CB 0.177 42.236 42.059 0.001 0.000 1.047 585 L HN 0.239 nan 8.230 nan 0.000 0.468 586 M N 1.960 121.560 119.600 0.001 0.000 2.105 586 M HA 0.357 4.837 4.480 0.000 0.000 0.350 586 M C -2.452 173.850 176.300 0.002 0.000 1.308 586 M CA -2.499 52.801 55.300 -0.000 0.000 1.108 586 M CB 0.391 32.987 32.600 -0.006 0.000 1.622 586 M HN -0.294 nan 8.290 nan 0.000 0.468 587 P HA 0.194 nan 4.420 nan 0.000 0.268 587 P C -1.300 176.005 177.300 0.008 0.000 1.204 587 P CA -0.224 62.883 63.100 0.012 0.000 0.768 587 P CB 0.567 32.279 31.700 0.021 0.000 0.842 588 V N 4.946 124.867 119.914 0.010 0.000 2.686 588 V HA 0.421 4.541 4.120 0.000 0.000 0.306 588 V C -0.047 176.056 176.094 0.016 0.000 1.065 588 V CA -0.453 61.853 62.300 0.010 0.000 0.894 588 V CB 1.976 33.801 31.823 0.005 0.000 1.004 588 V HN 0.379 nan 8.190 nan 0.000 0.424 589 I N 5.246 125.828 120.570 0.020 0.000 2.406 589 I HA 0.533 4.703 4.170 0.000 0.000 0.290 589 I C -0.382 175.751 176.117 0.027 0.000 0.999 589 I CA -0.333 60.982 61.300 0.025 0.000 1.124 589 I CB 1.771 39.790 38.000 0.032 0.000 1.289 589 I HN 0.409 nan 8.210 nan 0.000 0.441 590 M N 6.920 126.534 119.600 0.022 0.000 2.383 590 M HA 0.554 5.034 4.480 0.000 0.000 0.325 590 M C -0.862 175.453 176.300 0.026 0.000 1.092 590 M CA -0.610 54.704 55.300 0.024 0.000 0.961 590 M CB 2.525 35.129 32.600 0.007 0.000 1.672 590 M HN 0.364 nan 8.290 nan 0.000 0.438 591 I N 4.152 124.747 120.570 0.042 0.000 2.321 591 I HA 0.471 4.641 4.170 0.000 0.000 0.291 591 I C -0.650 175.477 176.117 0.017 0.000 0.998 591 I CA -0.323 60.995 61.300 0.030 0.000 1.227 591 I CB 1.043 39.092 38.000 0.081 0.000 1.368 591 I HN 0.593 nan 8.210 nan 0.000 0.466 592 I N 6.999 127.562 120.570 -0.012 0.000 2.468 592 I HA 0.379 4.549 4.170 0.000 0.000 0.284 592 I C -0.578 175.563 176.117 0.039 0.000 1.038 592 I CA -0.413 60.893 61.300 0.010 0.000 1.083 592 I CB 1.422 39.410 38.000 -0.021 0.000 1.223 592 I HN 0.411 nan 8.210 nan 0.000 0.443 593 M N 4.520 124.158 119.600 0.065 0.000 2.644 593 M HA 0.475 4.955 4.480 0.000 0.000 0.316 593 M C 0.016 176.465 176.300 0.248 0.000 1.200 593 M CA -0.728 54.622 55.300 0.085 0.000 0.944 593 M CB 1.860 34.407 32.600 -0.088 0.000 1.691 593 M HN 0.394 nan 8.290 nan 0.000 0.471 594 R N 1.657 122.256 120.500 0.165 0.000 3.701 594 R HA 0.157 4.497 4.340 0.000 0.000 0.210 594 R C -0.712 175.634 176.300 0.076 0.000 1.598 594 R CA -0.207 55.909 56.100 0.027 0.000 1.427 594 R CB -0.430 29.789 30.300 -0.135 0.000 1.339 594 R HN 0.588 nan 8.270 nan 0.000 0.720 595 D N -2.572 117.917 120.400 0.147 0.000 2.723 595 D HA 0.068 4.708 4.640 0.000 0.000 0.247 595 D C 0.725 177.098 176.300 0.122 0.000 1.134 595 D CA -0.672 53.426 54.000 0.164 0.000 1.099 595 D CB 0.315 41.322 40.800 0.344 0.000 1.287 595 D HN 0.091 nan 8.370 nan 0.000 0.634 596 H N -1.301 117.874 119.070 0.174 0.000 2.559 596 H HA 0.030 4.586 4.556 0.000 0.000 0.273 596 H C 0.972 176.378 175.328 0.131 0.000 1.000 596 H CA 1.496 57.623 56.048 0.132 0.000 1.195 596 H CB 0.022 29.843 29.762 0.099 0.000 1.368 596 H HN 0.560 nan 8.280 nan 0.000 0.592 597 T N -2.781 111.923 114.554 0.251 0.000 3.129 597 T HA -0.101 4.249 4.350 0.000 0.000 0.251 597 T C 1.703 176.503 174.700 0.166 0.000 1.117 597 T CA -0.275 61.930 62.100 0.175 0.000 1.034 597 T CB -0.556 68.402 68.868 0.150 0.000 0.968 597 T HN 0.297 nan 8.240 nan 0.000 0.526 598 Y N 2.401 122.739 120.300 0.063 0.000 2.097 598 Y HA -0.028 4.522 4.550 0.000 0.000 0.282 598 Y C 2.669 178.584 175.900 0.026 0.000 1.152 598 Y CA 1.633 59.755 58.100 0.038 0.000 1.136 598 Y CB -0.730 37.742 38.460 0.019 0.000 0.975 598 Y HN 0.319 nan 8.280 nan 0.000 0.498 599 A N 0.211 123.092 122.820 0.102 0.000 1.933 599 A HA -0.204 4.116 4.320 0.000 0.000 0.218 599 A C 2.172 179.722 177.584 -0.057 0.000 1.175 599 A CA 1.985 54.020 52.037 -0.004 0.000 0.628 599 A CB -0.575 18.469 19.000 0.073 0.000 0.814 599 A HN 0.550 nan 8.150 nan 0.000 0.444 600 K N -0.887 119.504 120.400 -0.015 0.000 2.097 600 K HA -0.110 4.210 4.320 0.000 0.000 0.205 600 K C 2.019 178.586 176.600 -0.054 0.000 1.050 600 K CA 1.346 57.619 56.287 -0.023 0.000 0.938 600 K CB -0.401 32.102 32.500 0.005 0.000 0.718 600 K HN 0.580 nan 8.250 nan 0.000 0.442 601 C N 1.138 120.394 119.300 -0.074 0.000 2.446 601 C HA -0.056 4.404 4.460 0.000 0.000 0.277 601 C C 2.611 177.508 174.990 -0.156 0.000 1.275 601 C CA 0.394 59.354 59.018 -0.096 0.000 1.727 601 C CB -0.552 27.139 27.740 -0.081 0.000 2.010 601 C HN 0.473 nan 8.230 nan 0.000 0.486 602 Q N 0.931 120.575 119.800 -0.261 0.000 2.096 602 Q HA -0.176 4.165 4.340 0.000 0.000 0.204 602 Q C 2.030 177.951 176.000 -0.131 0.000 0.982 602 Q CA 1.200 56.858 55.803 -0.242 0.000 0.850 602 Q CB -0.857 27.695 28.738 -0.310 0.000 0.901 602 Q HN 0.754 nan 8.270 nan 0.000 0.422 603 N N 0.248 118.887 118.700 -0.102 0.000 2.120 603 N HA -0.151 4.589 4.740 0.000 0.000 0.188 603 N C 1.681 177.155 175.510 -0.061 0.000 1.024 603 N CA 1.284 54.294 53.050 -0.067 0.000 0.852 603 N CB 0.135 38.591 38.487 -0.051 0.000 1.003 603 N HN 0.192 nan 8.380 nan 0.000 0.424 604 A N 1.293 124.076 122.820 -0.062 0.000 1.933 604 A HA -0.127 4.193 4.320 0.000 0.000 0.218 604 A C 2.145 179.701 177.584 -0.048 0.000 1.175 604 A CA 0.876 52.882 52.037 -0.051 0.000 0.628 604 A CB -0.685 18.290 19.000 -0.042 0.000 0.814 604 A HN 0.368 nan 8.150 nan 0.000 0.444 605 L N -0.112 121.076 121.223 -0.058 0.000 2.017 605 L HA -0.186 4.154 4.340 0.000 0.000 0.208 605 L C 2.450 179.294 176.870 -0.042 0.000 1.073 605 L CA 2.373 57.183 54.840 -0.050 0.000 0.745 605 L CB -0.938 41.081 42.059 -0.065 0.000 0.894 605 L HN 0.512 nan 8.230 nan 0.000 0.432 606 Q N -1.152 118.619 119.800 -0.048 0.000 2.096 606 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 606 Q C 2.215 178.195 176.000 -0.033 0.000 0.982 606 Q CA 1.782 57.563 55.803 -0.038 0.000 0.850 606 Q CB -0.211 28.503 28.738 -0.040 0.000 0.901 606 Q HN 0.549 nan 8.270 nan 0.000 0.422 607 Q N -0.106 119.672 119.800 -0.037 0.000 2.050 607 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 607 Q C 2.338 178.321 176.000 -0.029 0.000 0.980 607 Q CA 1.209 56.991 55.803 -0.035 0.000 0.840 607 Q CB -0.467 28.246 28.738 -0.043 0.000 0.898 607 Q HN 0.279 nan 8.270 nan 0.000 0.424 608 V N 0.498 120.396 119.914 -0.028 0.000 2.287 608 V HA -0.222 3.898 4.120 0.000 0.000 0.248 608 V C 2.507 178.591 176.094 -0.017 0.000 1.053 608 V CA 1.528 63.816 62.300 -0.021 0.000 1.027 608 V CB -0.633 31.179 31.823 -0.018 0.000 0.646 608 V HN 0.105 nan 8.190 nan 0.000 0.447 609 V N 0.142 120.045 119.914 -0.018 0.000 2.358 609 V HA -0.202 3.918 4.120 0.000 0.000 0.246 609 V C 2.671 178.756 176.094 -0.014 0.000 1.047 609 V CA 1.785 64.076 62.300 -0.015 0.000 1.035 609 V CB -1.047 30.767 31.823 -0.016 0.000 0.658 609 V HN 0.561 nan 8.190 nan 0.000 0.452 610 A N -0.078 122.732 122.820 -0.017 0.000 2.024 610 A HA -0.166 4.155 4.320 0.000 0.000 0.220 610 A C 1.977 179.553 177.584 -0.014 0.000 1.164 610 A CA 1.284 53.312 52.037 -0.015 0.000 0.643 610 A CB -0.294 18.694 19.000 -0.018 0.000 0.806 610 A HN 0.433 nan 8.150 nan 0.000 0.451 611 R N -0.777 119.715 120.500 -0.014 0.000 2.480 611 R HA 0.188 4.528 4.340 0.000 0.000 0.277 611 R C -0.091 176.203 176.300 -0.010 0.000 1.008 611 R CA 0.288 56.381 56.100 -0.012 0.000 1.090 611 R CB -0.677 29.614 30.300 -0.014 0.000 1.234 611 R HN 0.738 nan 8.270 nan 0.000 0.549 612 Q N -1.479 118.315 119.800 -0.009 0.000 2.424 612 Q HA -0.128 4.212 4.340 0.000 0.000 0.234 612 Q C 0.430 176.427 176.000 -0.005 0.000 0.748 612 Q CA 0.954 56.754 55.803 -0.006 0.000 1.286 612 Q CB -1.671 27.063 28.738 -0.005 0.000 1.494 612 Q HN 0.523 nan 8.270 nan 0.000 0.683 613 G N 0.406 109.202 108.800 -0.007 0.000 2.569 613 G HA2 0.410 4.370 3.960 0.000 0.000 0.249 613 G HA3 0.410 4.370 3.960 0.000 0.000 0.249 613 G C -0.093 174.805 174.900 -0.003 0.000 1.216 613 G CA -0.427 44.670 45.100 -0.005 0.000 0.845 613 G HN 0.160 nan 8.290 nan 0.000 0.568 614 R N 1.512 122.012 120.500 -0.000 0.000 2.748 614 R HA 0.233 4.573 4.340 0.000 0.000 0.283 614 R C -2.413 173.890 176.300 0.005 0.000 1.507 614 R CA -1.146 54.955 56.100 0.002 0.000 1.666 614 R CB 1.569 31.871 30.300 0.004 0.000 1.237 614 R HN 0.435 nan 8.270 nan 0.000 0.633 615 P HA 0.112 nan 4.420 nan 0.000 0.277 615 P C -0.094 177.211 177.300 0.009 0.000 1.240 615 P CA -0.308 62.795 63.100 0.005 0.000 0.798 615 P CB 1.372 33.072 31.700 0.001 0.000 0.979 616 V N 2.922 122.844 119.914 0.014 0.000 2.461 616 V HA 0.146 4.266 4.120 0.000 0.000 0.275 616 V C 0.485 176.588 176.094 0.015 0.000 1.047 616 V CA -0.378 61.932 62.300 0.016 0.000 0.955 616 V CB 1.425 33.262 31.823 0.023 0.000 0.988 616 V HN 0.268 nan 8.190 nan 0.000 0.471 617 V N 6.707 126.628 119.914 0.013 0.000 2.435 617 V HA 0.460 4.580 4.120 0.000 0.000 0.290 617 V C -0.023 176.079 176.094 0.014 0.000 1.030 617 V CA -0.483 61.823 62.300 0.011 0.000 0.881 617 V CB 1.799 33.625 31.823 0.004 0.000 0.983 617 V HN 0.653 nan 8.190 nan 0.000 0.445 618 I N 5.717 126.295 120.570 0.013 0.000 2.297 618 I HA 0.466 4.636 4.170 0.000 0.000 0.291 618 I C 0.222 176.337 176.117 -0.003 0.000 1.033 618 I CA -0.081 61.224 61.300 0.008 0.000 1.253 618 I CB 0.608 38.616 38.000 0.012 0.000 1.396 618 I HN 0.822 nan 8.210 nan 0.000 0.476 619 C N 2.210 121.514 119.300 0.006 0.000 3.213 619 C HA 0.735 5.195 4.460 0.000 0.000 0.319 619 C C -0.422 174.581 174.990 0.022 0.000 1.386 619 C CA -1.006 58.024 59.018 0.020 0.000 1.494 619 C CB 1.343 29.111 27.740 0.048 0.000 1.905 619 C HN 0.811 nan 8.230 nan 0.000 0.456 620 D N 0.160 120.587 120.400 0.045 0.000 2.304 620 D HA 0.290 4.930 4.640 0.000 0.000 0.247 620 D C 0.768 177.093 176.300 0.041 0.000 1.089 620 D CA -0.402 53.631 54.000 0.055 0.000 0.910 620 D CB 0.869 41.741 40.800 0.119 0.000 1.199 620 D HN 0.621 nan 8.370 nan 0.000 0.426 621 K N 0.349 120.770 120.400 0.034 0.000 2.218 621 K HA -0.131 4.189 4.320 0.000 0.000 0.205 621 K C 0.865 177.465 176.600 0.000 0.000 1.046 621 K CA 1.133 57.430 56.287 0.017 0.000 0.933 621 K CB 0.057 32.566 32.500 0.015 0.000 0.728 621 K HN 0.501 nan 8.250 nan 0.000 0.454 622 E N 0.763 120.954 120.200 -0.015 0.000 2.463 622 E HA -0.038 4.312 4.350 0.000 0.000 0.193 622 E C -0.348 176.210 176.600 -0.070 0.000 1.041 622 E CA 0.232 56.595 56.400 -0.061 0.000 0.879 622 E CB 0.199 29.823 29.700 -0.127 0.000 0.997 622 E HN 0.163 nan 8.360 nan 0.000 0.478 623 D N 1.858 122.243 120.400 -0.025 0.000 2.558 623 D HA -0.011 4.630 4.640 0.000 0.000 0.221 623 D C 1.300 177.612 176.300 0.021 0.000 1.143 623 D CA 0.051 54.050 54.000 -0.002 0.000 1.010 623 D CB 0.323 41.170 40.800 0.079 0.000 1.068 623 D HN 0.002 nan 8.370 nan 0.000 0.511 624 T N 0.267 114.816 114.554 -0.008 0.000 2.684 624 T HA -0.241 4.109 4.350 0.000 0.000 0.267 624 T C 1.673 176.391 174.700 0.029 0.000 1.036 624 T CA 1.114 63.215 62.100 0.003 0.000 1.148 624 T CB -0.118 68.741 68.868 -0.015 0.000 0.863 624 T HN 0.231 nan 8.240 nan 0.000 0.436 625 E N 0.817 121.049 120.200 0.054 0.000 2.072 625 E HA -0.075 4.275 4.350 0.000 0.000 0.191 625 E C 2.487 179.132 176.600 0.074 0.000 0.985 625 E CA 1.615 58.059 56.400 0.073 0.000 0.801 625 E CB -0.485 29.278 29.700 0.106 0.000 0.750 625 E HN 0.714 nan 8.360 nan 0.000 0.452 626 T N -1.147 113.469 114.554 0.103 0.000 2.985 626 T HA -0.008 4.342 4.350 0.000 0.000 0.266 626 T C 1.841 176.564 174.700 0.039 0.000 1.076 626 T CA 0.684 62.820 62.100 0.059 0.000 1.135 626 T CB -0.213 68.686 68.868 0.052 0.000 0.890 626 T HN 0.107 nan 8.240 nan 0.000 0.480 627 I N 0.551 121.146 120.570 0.041 0.000 2.202 627 I HA -0.070 4.100 4.170 0.000 0.000 0.242 627 I C 2.797 178.925 176.117 0.018 0.000 1.091 627 I CA 1.393 62.708 61.300 0.025 0.000 1.368 627 I CB -0.315 37.697 38.000 0.020 0.000 1.058 627 I HN 0.251 nan 8.210 nan 0.000 0.410 628 K N 0.870 121.281 120.400 0.019 0.000 2.063 628 K HA -0.177 4.143 4.320 0.000 0.000 0.208 628 K C 1.258 177.865 176.600 0.012 0.000 1.048 628 K CA 1.683 57.979 56.287 0.014 0.000 0.928 628 K CB 0.068 32.577 32.500 0.015 0.000 0.713 628 K HN 0.286 nan 8.250 nan 0.000 0.442 629 N N -0.303 118.405 118.700 0.014 0.000 2.203 629 N HA 0.040 4.780 4.740 0.000 0.000 0.207 629 N C -0.857 174.655 175.510 0.004 0.000 1.130 629 N CA 0.275 53.330 53.050 0.008 0.000 0.861 629 N CB 1.524 40.015 38.487 0.007 0.000 1.005 629 N HN 0.007 nan 8.380 nan 0.000 0.507 630 T N 0.130 114.688 114.554 0.006 0.000 2.881 630 T HA 0.310 4.661 4.350 0.000 0.000 0.290 630 T C 0.892 175.596 174.700 0.006 0.000 1.000 630 T CA -0.629 61.473 62.100 0.003 0.000 0.978 630 T CB 2.763 71.632 68.868 0.002 0.000 0.997 630 T HN -0.261 nan 8.240 nan 0.000 0.443 631 K N 1.653 122.056 120.400 0.005 0.000 2.076 631 K HA 0.137 4.457 4.320 0.000 0.000 0.204 631 K C 0.662 177.267 176.600 0.008 0.000 1.051 631 K CA 0.894 57.184 56.287 0.006 0.000 0.949 631 K CB 0.201 32.704 32.500 0.005 0.000 0.726 631 K HN 0.386 nan 8.250 nan 0.000 0.443 632 R N 2.039 122.545 120.500 0.009 0.000 2.247 632 R HA 0.175 4.515 4.340 0.000 0.000 0.329 632 R C -0.465 175.843 176.300 0.012 0.000 1.014 632 R CA -0.084 56.022 56.100 0.011 0.000 0.907 632 R CB 0.978 31.285 30.300 0.013 0.000 1.146 632 R HN 0.113 nan 8.270 nan 0.000 0.499 633 T N -0.065 114.497 114.554 0.013 0.000 2.876 633 T HA 0.487 4.837 4.350 0.000 0.000 0.289 633 T C 0.024 174.733 174.700 0.016 0.000 1.014 633 T CA -0.828 61.281 62.100 0.015 0.000 0.986 633 T CB 1.680 70.557 68.868 0.016 0.000 1.021 633 T HN 0.172 nan 8.240 nan 0.000 0.458 634 I N 2.720 123.301 120.570 0.017 0.000 2.328 634 I HA 0.346 4.517 4.170 0.000 0.000 0.287 634 I C 0.097 176.223 176.117 0.015 0.000 1.012 634 I CA -0.717 60.594 61.300 0.018 0.000 1.195 634 I CB 1.242 39.255 38.000 0.023 0.000 1.350 634 I HN 0.707 nan 8.210 nan 0.000 0.464 635 K N 5.873 126.282 120.400 0.014 0.000 2.281 635 K HA 0.463 4.783 4.320 0.000 0.000 0.272 635 K C -0.228 176.378 176.600 0.010 0.000 1.048 635 K CA -0.400 55.895 56.287 0.014 0.000 0.898 635 K CB 1.693 34.201 32.500 0.013 0.000 1.128 635 K HN 0.504 nan 8.250 nan 0.000 0.460 636 V N 1.000 120.919 119.914 0.008 0.000 2.834 636 V HA 0.602 4.722 4.120 0.000 0.000 0.313 636 V C -2.585 173.515 176.094 0.010 0.000 1.060 636 V CA -2.984 59.317 62.300 0.002 0.000 0.989 636 V CB 1.230 33.049 31.823 -0.007 0.000 1.041 636 V HN 0.481 nan 8.190 nan 0.000 0.459 637 P HA 0.126 nan 4.420 nan 0.000 0.269 637 P C -0.550 176.768 177.300 0.030 0.000 1.209 637 P CA 0.143 63.253 63.100 0.017 0.000 0.776 637 P CB 0.107 31.803 31.700 -0.005 0.000 0.876 638 H N 1.583 120.633 119.070 -0.033 0.000 2.722 638 H HA 0.299 4.855 4.556 0.000 0.000 0.328 638 H C -0.276 175.030 175.328 -0.036 0.000 1.067 638 H CA 0.658 56.685 56.048 -0.035 0.000 1.447 638 H CB 0.693 30.432 29.762 -0.039 0.000 1.469 638 H HN 0.292 nan 8.280 nan 0.000 0.544 639 S N 3.139 118.511 115.700 -0.547 0.000 2.851 639 S HA 0.307 4.777 4.470 0.000 0.000 0.313 639 S C -0.741 173.571 174.600 -0.480 0.000 1.163 639 S CA -0.392 57.589 58.200 -0.365 0.000 0.850 639 S CB 1.157 64.234 63.200 -0.204 0.000 1.245 639 S HN 0.541 nan 8.310 nan 0.000 0.558 640 V N 2.271 122.040 119.914 -0.241 0.000 2.811 640 V HA 0.241 4.361 4.120 0.000 0.000 0.302 640 V C 1.204 177.170 176.094 -0.213 0.000 1.063 640 V CA 0.850 63.045 62.300 -0.176 0.000 1.088 640 V CB 0.606 32.381 31.823 -0.080 0.000 0.982 640 V HN 1.061 nan 8.190 nan 0.000 0.485 641 D N 3.922 124.207 120.400 -0.191 0.000 2.133 641 D HA -0.263 4.378 4.640 0.000 0.000 0.192 641 D C 1.743 177.609 176.300 -0.724 0.000 1.001 641 D CA 2.388 56.210 54.000 -0.297 0.000 0.844 641 D CB -1.182 39.565 40.800 -0.089 0.000 0.944 641 D HN 0.897 nan 8.370 nan 0.000 0.447 642 C N -0.879 118.011 119.300 -0.684 0.000 2.539 642 C HA 0.385 4.845 4.460 0.000 0.000 0.271 642 C C 2.224 177.162 174.990 -0.087 0.000 1.412 642 C CA -0.552 58.107 59.018 -0.598 0.000 1.729 642 C CB -1.640 25.972 27.740 -0.213 0.000 1.739 642 C HN 0.318 nan 8.230 nan 0.000 0.570 643 L N -0.283 120.878 121.223 -0.103 0.000 2.701 643 L HA 0.147 4.488 4.340 0.000 0.000 0.238 643 L C 2.673 179.454 176.870 -0.148 0.000 1.106 643 L CA 0.291 55.076 54.840 -0.093 0.000 0.898 643 L CB -0.579 41.409 42.059 -0.118 0.000 1.188 643 L HN 0.225 nan 8.230 nan 0.000 0.508 644 Q N 1.366 121.126 119.800 -0.067 0.000 2.181 644 Q HA -0.135 4.205 4.340 0.000 0.000 0.205 644 Q C 2.062 178.169 176.000 0.177 0.000 0.980 644 Q CA 1.983 57.802 55.803 0.026 0.000 0.862 644 Q CB -0.350 28.444 28.738 0.093 0.000 0.905 644 Q HN 0.396 nan 8.270 nan 0.000 0.429 645 G N -0.099 108.812 108.800 0.186 0.000 2.471 645 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 645 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 645 G C 1.312 176.237 174.900 0.043 0.000 1.125 645 G CA 0.711 45.928 45.100 0.196 0.000 0.775 645 G HN 0.426 nan 8.290 nan 0.000 0.548 646 I N 0.131 120.491 120.570 -0.351 0.000 2.226 646 I HA -0.124 4.046 4.170 0.000 0.000 0.245 646 I C 2.608 178.642 176.117 -0.139 0.000 1.100 646 I CA 0.768 61.821 61.300 -0.411 0.000 1.374 646 I CB -0.096 37.529 38.000 -0.626 0.000 1.057 646 I HN 0.140 nan 8.210 nan 0.000 0.413 647 L N -0.569 120.597 121.223 -0.095 0.000 2.072 647 L HA -0.120 4.220 4.340 0.000 0.000 0.205 647 L C 2.534 179.410 176.870 0.009 0.000 1.079 647 L CA 1.046 55.857 54.840 -0.048 0.000 0.752 647 L CB -0.484 41.543 42.059 -0.053 0.000 0.906 647 L HN 0.105 nan 8.230 nan 0.000 0.436 648 S N -0.821 114.928 115.700 0.081 0.000 2.453 648 S HA -0.104 4.367 4.470 0.000 0.000 0.231 648 S C 1.858 176.524 174.600 0.111 0.000 1.005 648 S CA 0.634 58.898 58.200 0.107 0.000 0.949 648 S CB 0.103 63.420 63.200 0.195 0.000 0.774 648 S HN 0.212 nan 8.310 nan 0.000 0.510 649 V N 1.781 121.768 119.914 0.122 0.000 2.809 649 V HA -0.012 4.108 4.120 0.000 0.000 0.256 649 V C 1.638 177.753 176.094 0.034 0.000 1.080 649 V CA 1.100 63.451 62.300 0.085 0.000 1.102 649 V CB -0.378 31.524 31.823 0.132 0.000 0.705 649 V HN 0.469 nan 8.190 nan 0.000 0.475 650 I N 0.586 121.165 120.570 0.016 0.000 2.252 650 I HA -0.097 4.073 4.170 0.000 0.000 0.245 650 I C -0.290 175.815 176.117 -0.019 0.000 1.102 650 I CA 1.272 62.556 61.300 -0.026 0.000 1.385 650 I CB -1.350 36.607 38.000 -0.072 0.000 1.064 650 I HN 0.363 nan 8.210 nan 0.000 0.414 651 P HA -0.135 nan 4.420 nan 0.000 0.220 651 P C 1.667 178.995 177.300 0.047 0.000 1.148 651 P CA 1.054 64.172 63.100 0.030 0.000 0.803 651 P CB 0.085 31.805 31.700 0.032 0.000 0.782 652 L N -0.717 120.527 121.223 0.035 0.000 2.109 652 L HA -0.071 4.269 4.340 0.000 0.000 0.207 652 L C 2.404 179.294 176.870 0.032 0.000 1.086 652 L CA 1.689 56.550 54.840 0.035 0.000 0.760 652 L CB -1.846 40.225 42.059 0.020 0.000 0.910 652 L HN 0.036 nan 8.230 nan 0.000 0.437 653 Q N -0.748 119.060 119.800 0.013 0.000 2.050 653 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 653 Q C 2.337 178.364 176.000 0.044 0.000 0.980 653 Q CA 1.362 57.171 55.803 0.010 0.000 0.840 653 Q CB -0.196 28.528 28.738 -0.023 0.000 0.898 653 Q HN 0.424 nan 8.270 nan 0.000 0.424 654 L N 0.042 121.291 121.223 0.044 0.000 2.056 654 L HA -0.184 4.156 4.340 0.000 0.000 0.207 654 L C 2.345 179.335 176.870 0.200 0.000 1.078 654 L CA 0.389 55.289 54.840 0.101 0.000 0.749 654 L CB -0.376 41.763 42.059 0.134 0.000 0.901 654 L HN 0.273 nan 8.230 nan 0.000 0.433 655 L N 0.325 121.650 121.223 0.169 0.000 2.012 655 L HA -0.179 4.161 4.340 0.000 0.000 0.210 655 L C 2.657 179.601 176.870 0.124 0.000 1.073 655 L CA 2.108 57.047 54.840 0.164 0.000 0.748 655 L CB -0.794 41.329 42.059 0.107 0.000 0.891 655 L HN 0.152 nan 8.230 nan 0.000 0.431 656 A N -0.805 122.070 122.820 0.092 0.000 1.883 656 A HA -0.294 4.026 4.320 0.000 0.000 0.217 656 A C 2.291 179.904 177.584 0.049 0.000 1.186 656 A CA 2.032 54.107 52.037 0.064 0.000 0.624 656 A CB -1.297 17.738 19.000 0.058 0.000 0.822 656 A HN 0.590 nan 8.150 nan 0.000 0.444 657 F N 0.468 120.374 119.950 -0.073 0.000 2.069 657 F HA -0.246 4.281 4.527 0.000 0.000 0.298 657 F C 2.468 178.184 175.800 -0.140 0.000 1.113 657 F CA 2.370 60.283 58.000 -0.145 0.000 1.214 657 F CB -0.515 38.330 39.000 -0.258 0.000 0.978 657 F HN 0.381 nan 8.300 nan 0.000 0.474 658 H N 0.374 119.373 119.070 -0.118 0.000 2.389 658 H HA -0.058 4.498 4.556 0.000 0.000 0.299 658 H C 2.534 177.708 175.328 -0.258 0.000 1.081 658 H CA 1.755 57.656 56.048 -0.244 0.000 1.345 658 H CB -0.701 29.052 29.762 -0.016 0.000 1.393 658 H HN 0.345 nan 8.280 nan 0.000 0.520 659 L N 0.205 121.409 121.223 -0.032 0.000 2.012 659 L HA -0.194 4.147 4.340 0.000 0.000 0.210 659 L C 2.895 179.678 176.870 -0.145 0.000 1.073 659 L CA 1.111 55.912 54.840 -0.065 0.000 0.748 659 L CB -0.518 41.546 42.059 0.008 0.000 0.891 659 L HN 0.216 nan 8.230 nan 0.000 0.431 660 A N -0.400 122.319 122.820 -0.168 0.000 1.883 660 A HA -0.173 4.147 4.320 0.000 0.000 0.217 660 A C 2.321 179.747 177.584 -0.264 0.000 1.186 660 A CA 1.996 53.928 52.037 -0.175 0.000 0.624 660 A CB -0.908 18.005 19.000 -0.146 0.000 0.822 660 A HN 0.205 nan 8.150 nan 0.000 0.444 661 V N 0.165 119.852 119.914 -0.378 0.000 2.261 661 V HA -0.282 3.838 4.120 0.000 0.000 0.246 661 V C 2.565 178.474 176.094 -0.309 0.000 1.047 661 V CA 2.046 64.128 62.300 -0.362 0.000 1.015 661 V CB -0.872 30.671 31.823 -0.467 0.000 0.642 661 V HN 0.580 nan 8.190 nan 0.000 0.446 662 L N -0.491 120.523 121.223 -0.349 0.000 2.129 662 L HA -0.199 4.141 4.340 0.000 0.000 0.212 662 L C 2.548 179.191 176.870 -0.379 0.000 1.087 662 L CA 1.630 56.185 54.840 -0.476 0.000 0.757 662 L CB -0.505 41.076 42.059 -0.796 0.000 0.896 662 L HN 0.264 nan 8.230 nan 0.000 0.434 663 R N -0.314 119.974 120.500 -0.353 0.000 2.310 663 R HA 0.115 4.455 4.340 0.000 0.000 0.202 663 R C 1.213 177.124 176.300 -0.647 0.000 0.933 663 R CA 0.558 56.366 56.100 -0.486 0.000 1.054 663 R CB 0.204 30.067 30.300 -0.728 0.000 0.985 663 R HN 0.427 nan 8.270 nan 0.000 0.489 664 G N 0.439 109.002 108.800 -0.396 0.000 2.147 664 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 664 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 664 G C -0.418 174.445 174.900 -0.063 0.000 1.005 664 G CA -0.065 44.907 45.100 -0.214 0.000 0.713 664 G HN 0.180 nan 8.290 nan 0.000 0.515 665 Y N 0.158 120.420 120.300 -0.062 0.000 2.453 665 Y HA 0.582 5.133 4.550 0.000 0.000 0.326 665 Y C 0.484 176.368 175.900 -0.026 0.000 1.186 665 Y CA -2.363 55.714 58.100 -0.038 0.000 1.200 665 Y CB 0.923 39.276 38.460 -0.180 0.000 1.247 665 Y HN 0.102 nan 8.280 nan 0.000 0.482 666 D N 1.397 121.934 120.400 0.229 0.000 2.339 666 D HA 0.106 4.746 4.640 0.000 0.000 0.256 666 D C 1.019 177.379 176.300 0.101 0.000 1.214 666 D CA 0.100 54.196 54.000 0.160 0.000 0.877 666 D CB 1.377 42.306 40.800 0.216 0.000 1.111 666 D HN 0.460 nan 8.370 nan 0.000 0.478 667 V N 1.759 121.702 119.914 0.049 0.000 2.548 667 V HA -0.081 4.040 4.120 0.000 0.000 0.249 667 V C 1.219 177.295 176.094 -0.030 0.000 1.055 667 V CA 1.170 63.491 62.300 0.035 0.000 1.065 667 V CB -0.113 31.775 31.823 0.107 0.000 0.681 667 V HN 0.298 nan 8.190 nan 0.000 0.462 668 D N 0.195 120.488 120.400 -0.179 0.000 2.213 668 D HA 0.098 4.738 4.640 0.000 0.000 0.205 668 D C 0.333 176.208 176.300 -0.709 0.000 0.961 668 D CA 1.128 54.791 54.000 -0.562 0.000 0.853 668 D CB 0.031 40.254 40.800 -0.962 0.000 0.967 668 D HN 0.629 nan 8.370 nan 0.000 0.496 669 F N 1.407 121.424 119.950 0.112 0.000 2.584 669 F HA 0.314 4.841 4.527 0.000 0.000 0.328 669 F C -2.143 173.714 175.800 0.096 0.000 1.407 669 F CA -2.412 55.639 58.000 0.086 0.000 1.145 669 F CB 0.801 39.845 39.000 0.073 0.000 1.440 669 F HN -0.254 nan 8.300 nan 0.000 0.580 670 P HA 0.130 nan 4.420 nan 0.000 0.273 670 P C -0.124 177.267 177.300 0.152 0.000 1.250 670 P CA -0.569 62.668 63.100 0.228 0.000 0.793 670 P CB 0.894 32.746 31.700 0.254 0.000 1.011 671 R N 0.913 121.453 120.500 0.067 0.000 2.590 671 R HA 0.133 4.473 4.340 0.000 0.000 0.274 671 R C 0.144 176.378 176.300 -0.111 0.000 1.061 671 R CA 0.045 56.090 56.100 -0.092 0.000 1.081 671 R CB -0.619 29.507 30.300 -0.290 0.000 0.984 671 R HN 0.567 nan 8.270 nan 0.000 0.448 672 N N -0.320 118.335 118.700 -0.075 0.000 2.965 672 N HA -0.176 4.565 4.740 0.000 0.000 0.232 672 N C -0.988 174.503 175.510 -0.031 0.000 0.913 672 N CA 0.854 53.860 53.050 -0.073 0.000 0.981 672 N CB -0.784 37.628 38.487 -0.125 0.000 1.077 672 N HN 0.471 nan 8.380 nan 0.000 0.589 673 L N 0.062 121.288 121.223 0.004 0.000 2.323 673 L HA 0.915 5.255 4.340 0.000 0.000 0.265 673 L C -0.241 176.657 176.870 0.048 0.000 1.012 673 L CA -0.925 53.932 54.840 0.028 0.000 0.820 673 L CB 1.952 44.040 42.059 0.048 0.000 1.334 673 L HN 0.044 nan 8.230 nan 0.000 0.427 674 A N 0.619 123.465 122.820 0.043 0.000 2.413 674 A HA 0.526 4.847 4.320 0.000 0.000 0.307 674 A C 0.165 177.782 177.584 0.055 0.000 1.087 674 A CA -0.527 51.540 52.037 0.049 0.000 0.750 674 A CB 1.867 20.882 19.000 0.025 0.000 1.296 674 A HN 0.707 nan 8.150 nan 0.000 0.423 675 K N 0.468 120.907 120.400 0.065 0.000 2.097 675 K HA 0.007 4.327 4.320 0.000 0.000 0.206 675 K C 0.516 177.137 176.600 0.036 0.000 1.049 675 K CA 2.068 58.388 56.287 0.056 0.000 0.933 675 K CB -0.011 32.526 32.500 0.060 0.000 0.717 675 K HN 0.646 nan 8.250 nan 0.000 0.442 676 S N -0.785 114.931 115.700 0.027 0.000 2.572 676 S HA 0.445 4.916 4.470 0.000 0.000 0.274 676 S C -1.669 172.938 174.600 0.012 0.000 1.150 676 S CA -0.931 57.280 58.200 0.018 0.000 0.944 676 S CB 1.466 64.675 63.200 0.015 0.000 1.071 676 S HN -0.129 nan 8.310 nan 0.000 0.479 677 V N 5.319 125.238 119.914 0.009 0.000 2.288 677 V HA 0.304 4.424 4.120 0.000 0.000 0.266 677 V C 1.325 177.419 176.094 0.001 0.000 1.048 677 V CA -0.030 62.272 62.300 0.003 0.000 0.842 677 V CB 0.331 32.154 31.823 0.001 0.000 1.064 677 V HN 1.040 nan 8.190 nan 0.000 0.472 678 T N 0.351 114.904 114.554 -0.001 0.000 3.060 678 T HA 0.033 4.383 4.350 0.000 0.000 0.249 678 T C 1.229 175.926 174.700 -0.005 0.000 1.079 678 T CA 0.879 62.977 62.100 -0.003 0.000 1.013 678 T CB 0.528 69.393 68.868 -0.005 0.000 0.975 678 T HN 0.486 nan 8.240 nan 0.000 0.518 679 V N -0.989 118.922 119.914 -0.006 0.000 2.635 679 V HA 0.499 4.620 4.120 0.000 0.000 0.233 679 V C 0.263 176.353 176.094 -0.006 0.000 1.097 679 V CA 0.597 62.893 62.300 -0.007 0.000 1.134 679 V CB -0.310 31.508 31.823 -0.008 0.000 0.841 679 V HN 0.797 nan 8.190 nan 0.000 0.496 680 E N 0.000 120.196 120.200 -0.007 0.000 2.725 680 E HA 0.000 4.350 4.350 0.000 0.000 0.291 680 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 680 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 680 E HN 0.000 nan 8.360 nan 0.000 0.440