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 2zj4_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 0.000 176.346 176.300 0.077 0.000 1.140 316 M CA 0.000 55.390 55.300 0.149 0.000 0.988 316 M CB 0.000 32.648 32.600 0.080 0.000 1.302 317 K N -0.273 120.044 120.400 -0.139 0.000 2.358 317 K HA 0.388 4.708 4.320 0.000 0.000 0.200 317 K C 0.810 177.391 176.600 -0.031 0.000 1.030 317 K CA 0.111 56.263 56.287 -0.225 0.000 1.097 317 K CB 0.321 32.410 32.500 -0.686 0.000 0.862 317 K HN 0.869 nan 8.250 nan 0.000 0.534 318 G N 2.475 111.264 108.800 -0.020 0.000 2.573 318 G HA2 -0.228 3.732 3.960 0.000 0.000 0.274 318 G HA3 -0.228 3.732 3.960 0.000 0.000 0.274 318 G C 0.239 175.132 174.900 -0.012 0.000 0.575 318 G CA 0.940 46.031 45.100 -0.014 0.000 1.076 318 G HN 0.722 nan 8.290 nan 0.000 0.264 319 N N 0.330 118.972 118.700 -0.097 0.000 3.005 319 N HA -0.195 4.546 4.740 0.000 0.000 0.170 319 N C -0.372 174.826 175.510 -0.521 0.000 1.356 319 N CA 0.663 53.546 53.050 -0.277 0.000 1.242 319 N CB -0.897 37.422 38.487 -0.280 0.000 1.010 319 N HN 0.419 nan 8.380 nan 0.000 0.597 320 F N 1.047 120.898 119.950 -0.165 0.000 2.522 320 F HA 0.339 4.866 4.527 0.000 0.000 0.324 320 F C 1.527 177.226 175.800 -0.168 0.000 1.077 320 F CA -0.010 57.876 58.000 -0.190 0.000 0.944 320 F CB 1.753 40.616 39.000 -0.228 0.000 1.175 320 F HN -0.017 nan 8.300 nan 0.000 0.468 321 S N -0.296 115.437 115.700 0.054 0.000 2.522 321 S HA 0.073 4.544 4.470 0.000 0.000 0.227 321 S C 0.356 174.966 174.600 0.017 0.000 0.986 321 S CA 0.487 58.703 58.200 0.027 0.000 0.929 321 S CB -0.428 62.808 63.200 0.060 0.000 0.769 321 S HN 0.594 nan 8.310 nan 0.000 0.529 322 S N -0.986 114.724 115.700 0.017 0.000 2.588 322 S HA 0.656 5.126 4.470 0.000 0.000 0.275 322 S C 0.079 174.563 174.600 -0.193 0.000 1.130 322 S CA -0.870 57.302 58.200 -0.046 0.000 0.855 322 S CB 0.375 63.657 63.200 0.136 0.000 1.116 322 S HN 0.044 nan 8.310 nan 0.000 0.472 323 F N 0.990 120.907 119.950 -0.055 0.000 2.134 323 F HA -0.034 4.494 4.527 0.000 0.000 0.299 323 F C 2.627 178.330 175.800 -0.160 0.000 1.097 323 F CA 1.835 59.775 58.000 -0.101 0.000 1.264 323 F CB -0.256 38.691 39.000 -0.089 0.000 1.001 323 F HN 0.607 nan 8.300 nan 0.000 0.479 324 M N -0.058 119.555 119.600 0.022 0.000 2.080 324 M HA -0.293 4.187 4.480 0.000 0.000 0.260 324 M C 2.382 178.546 176.300 -0.227 0.000 1.068 324 M CA 1.822 57.089 55.300 -0.056 0.000 1.109 324 M CB -0.301 32.309 32.600 0.016 0.000 1.342 324 M HN 0.228 nan 8.290 nan 0.000 0.405 325 Q N 0.121 119.684 119.800 -0.396 0.000 2.119 325 Q HA -0.239 4.101 4.340 0.000 0.000 0.201 325 Q C 2.003 177.621 176.000 -0.636 0.000 0.972 325 Q CA 1.724 57.158 55.803 -0.615 0.000 0.847 325 Q CB -0.054 28.209 28.738 -0.791 0.000 0.903 325 Q HN 0.494 nan 8.270 nan 0.000 0.433 326 K N 0.402 120.284 120.400 -0.863 0.000 2.063 326 K HA -0.217 4.103 4.320 0.000 0.000 0.208 326 K C 1.671 177.953 176.600 -0.530 0.000 1.048 326 K CA 1.798 57.344 56.287 -1.236 0.000 0.928 326 K CB 0.064 32.137 32.500 -0.712 0.000 0.713 326 K HN 0.237 nan 8.250 nan 0.000 0.442 327 E N 0.437 120.474 120.200 -0.271 0.000 2.072 327 E HA -0.160 4.190 4.350 0.000 0.000 0.191 327 E C 2.016 178.545 176.600 -0.118 0.000 0.985 327 E CA 1.422 57.745 56.400 -0.128 0.000 0.801 327 E CB -0.070 29.597 29.700 -0.055 0.000 0.750 327 E HN 0.342 nan 8.360 nan 0.000 0.452 328 I N 0.046 120.531 120.570 -0.142 0.000 2.179 328 I HA -0.259 3.911 4.170 0.000 0.000 0.242 328 I C 1.801 177.823 176.117 -0.157 0.000 1.088 328 I CA 1.251 62.470 61.300 -0.136 0.000 1.357 328 I CB -0.197 37.707 38.000 -0.160 0.000 1.051 328 I HN 0.067 nan 8.210 nan 0.000 0.409 329 F N 0.552 120.350 119.950 -0.253 0.000 2.661 329 F HA -0.082 4.446 4.527 0.000 0.000 0.298 329 F C 2.345 178.078 175.800 -0.112 0.000 1.137 329 F CA 0.670 58.581 58.000 -0.148 0.000 1.454 329 F CB -0.127 38.820 39.000 -0.087 0.000 1.103 329 F HN 0.095 nan 8.300 nan 0.000 0.577 330 E N 0.133 120.325 120.200 -0.014 0.000 2.482 330 E HA -0.150 4.200 4.350 0.000 0.000 0.196 330 E C 1.758 178.347 176.600 -0.019 0.000 1.047 330 E CA 0.279 56.672 56.400 -0.010 0.000 0.869 330 E CB 0.051 29.729 29.700 -0.037 0.000 0.836 330 E HN 0.516 nan 8.360 nan 0.000 0.520 331 Q N -0.099 119.672 119.800 -0.048 0.000 2.224 331 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 331 Q C -0.927 175.044 176.000 -0.048 0.000 0.970 331 Q CA 1.051 56.821 55.803 -0.055 0.000 0.865 331 Q CB -0.439 28.251 28.738 -0.079 0.000 0.922 331 Q HN 0.363 nan 8.270 nan 0.000 0.445 332 P HA -0.183 nan 4.420 nan 0.000 0.215 332 P C 0.502 177.796 177.300 -0.010 0.000 1.153 332 P CA 1.351 64.435 63.100 -0.027 0.000 0.853 332 P CB 0.052 31.745 31.700 -0.012 0.000 0.788 333 E N -0.503 119.698 120.200 0.002 0.000 2.112 333 E HA -0.101 4.249 4.350 0.000 0.000 0.190 333 E C 2.171 178.774 176.600 0.004 0.000 0.979 333 E CA 1.454 57.860 56.400 0.010 0.000 0.814 333 E CB -0.422 29.291 29.700 0.022 0.000 0.762 333 E HN 0.307 nan 8.360 nan 0.000 0.460 334 S N 0.609 116.305 115.700 -0.006 0.000 2.383 334 S HA -0.120 4.350 4.470 0.000 0.000 0.227 334 S C 2.227 176.816 174.600 -0.018 0.000 1.026 334 S CA 0.821 59.013 58.200 -0.013 0.000 0.981 334 S CB -0.522 62.667 63.200 -0.019 0.000 0.818 334 S HN 0.031 nan 8.310 nan 0.000 0.472 335 V N 1.757 121.658 119.914 -0.022 0.000 2.295 335 V HA -0.137 3.983 4.120 0.000 0.000 0.246 335 V C 2.687 178.787 176.094 0.010 0.000 1.049 335 V CA 1.673 63.961 62.300 -0.021 0.000 1.024 335 V CB -0.760 31.039 31.823 -0.040 0.000 0.648 335 V HN 0.455 nan 8.190 nan 0.000 0.447 336 V N 0.520 120.445 119.914 0.018 0.000 2.287 336 V HA -0.334 3.786 4.120 0.000 0.000 0.248 336 V C 2.083 178.199 176.094 0.036 0.000 1.053 336 V CA 2.641 64.967 62.300 0.044 0.000 1.027 336 V CB -1.064 30.782 31.823 0.038 0.000 0.646 336 V HN 0.645 nan 8.190 nan 0.000 0.447 337 N N -0.519 118.192 118.700 0.018 0.000 2.149 337 N HA -0.174 4.566 4.740 0.000 0.000 0.188 337 N C 1.764 177.272 175.510 -0.003 0.000 1.019 337 N CA 1.709 54.766 53.050 0.011 0.000 0.857 337 N CB -0.207 38.282 38.487 0.004 0.000 0.997 337 N HN 0.453 nan 8.380 nan 0.000 0.426 338 T N 0.604 115.151 114.554 -0.013 0.000 2.821 338 T HA -0.027 4.323 4.350 0.000 0.000 0.267 338 T C 1.671 176.371 174.700 -0.001 0.000 1.046 338 T CA 0.967 63.053 62.100 -0.024 0.000 1.139 338 T CB -0.023 68.830 68.868 -0.026 0.000 0.871 338 T HN 0.258 nan 8.240 nan 0.000 0.454 339 M N 0.219 119.831 119.600 0.020 0.000 2.502 339 M HA 0.162 4.643 4.480 0.000 0.000 0.243 339 M C 0.995 177.298 176.300 0.006 0.000 1.130 339 M CA 0.012 55.325 55.300 0.021 0.000 1.055 339 M CB 0.137 32.779 32.600 0.071 0.000 1.457 339 M HN -0.007 nan 8.290 nan 0.000 0.488 340 R N 1.147 121.659 120.500 0.019 0.000 2.522 340 R HA 0.132 4.472 4.340 0.000 0.000 0.284 340 R C 0.877 177.180 176.300 0.006 0.000 1.032 340 R CA 1.073 57.185 56.100 0.019 0.000 1.049 340 R CB 0.194 30.511 30.300 0.028 0.000 0.956 340 R HN 0.485 nan 8.270 nan 0.000 0.422 341 G N 3.328 112.126 108.800 -0.004 0.000 2.166 341 G HA2 -0.333 3.628 3.960 0.000 0.000 0.260 341 G HA3 -0.333 3.628 3.960 0.000 0.000 0.260 341 G C 0.630 175.517 174.900 -0.021 0.000 0.986 341 G CA 0.856 45.951 45.100 -0.008 0.000 0.683 341 G HN 0.740 nan 8.290 nan 0.000 0.527 342 R N -1.901 118.572 120.500 -0.045 0.000 2.493 342 R HA 0.325 4.665 4.340 0.000 0.000 0.177 342 R C 0.409 176.645 176.300 -0.106 0.000 0.861 342 R CA 0.574 56.645 56.100 -0.049 0.000 1.083 342 R CB 0.761 31.047 30.300 -0.022 0.000 1.328 342 R HN 0.255 nan 8.270 nan 0.000 0.615 343 V N 2.288 122.086 119.914 -0.193 0.000 2.370 343 V HA 0.240 4.360 4.120 0.000 0.000 0.279 343 V C -0.816 174.950 176.094 -0.547 0.000 1.029 343 V CA -0.746 61.322 62.300 -0.387 0.000 0.870 343 V CB 1.196 32.695 31.823 -0.541 0.000 0.984 343 V HN 0.225 nan 8.190 nan 0.000 0.451 344 N N 2.924 121.371 118.700 -0.423 0.000 2.469 344 N HA 0.400 5.141 4.740 0.000 0.000 0.253 344 N C 0.275 175.572 175.510 -0.354 0.000 0.970 344 N CA -0.518 52.340 53.050 -0.319 0.000 0.940 344 N CB 0.723 39.116 38.487 -0.157 0.000 1.128 344 N HN 0.471 nan 8.380 nan 0.000 0.503 345 F N 1.262 121.159 119.950 -0.088 0.000 2.416 345 F HA 0.040 4.567 4.527 0.000 0.000 0.296 345 F C 1.693 177.285 175.800 -0.347 0.000 1.099 345 F CA 0.228 58.132 58.000 -0.161 0.000 1.427 345 F CB 0.057 39.009 39.000 -0.080 0.000 1.079 345 F HN 0.525 nan 8.300 nan 0.000 0.536 346 D N 0.177 120.516 120.400 -0.102 0.000 2.149 346 D HA -0.149 4.492 4.640 0.000 0.000 0.198 346 D C 1.223 177.360 176.300 -0.272 0.000 0.990 346 D CA 1.754 55.654 54.000 -0.167 0.000 0.839 346 D CB -0.371 40.381 40.800 -0.079 0.000 0.948 346 D HN 0.432 nan 8.370 nan 0.000 0.460 347 D N -2.090 118.164 120.400 -0.244 0.000 2.563 347 D HA -0.048 4.593 4.640 0.000 0.000 0.237 347 D C -0.293 175.969 176.300 -0.063 0.000 1.282 347 D CA -0.817 53.087 54.000 -0.162 0.000 0.816 347 D CB -1.106 39.659 40.800 -0.059 0.000 1.066 347 D HN 0.195 nan 8.370 nan 0.000 0.501 348 Y N 0.682 120.984 120.300 0.003 0.000 3.168 348 Y HA -0.274 4.277 4.550 0.001 0.000 0.207 348 Y C 0.193 176.069 175.900 -0.039 0.000 1.280 348 Y CA 0.738 58.833 58.100 -0.009 0.000 1.235 348 Y CB -2.241 36.230 38.460 0.018 0.000 1.370 348 Y HN 0.266 nan 8.280 nan 0.000 0.537 349 T N -2.257 112.315 114.554 0.030 0.000 2.885 349 T HA 0.769 5.119 4.350 0.000 0.000 0.285 349 T C -0.405 174.263 174.700 -0.052 0.000 1.019 349 T CA -0.367 61.733 62.100 -0.001 0.000 1.010 349 T CB 2.377 71.236 68.868 -0.016 0.000 1.022 349 T HN 0.580 nan 8.240 nan 0.000 0.466 350 V N 1.535 121.429 119.914 -0.032 0.000 2.709 350 V HA 0.844 4.964 4.120 0.000 0.000 0.308 350 V C -1.665 174.421 176.094 -0.013 0.000 1.062 350 V CA -0.821 61.454 62.300 -0.042 0.000 0.901 350 V CB 1.839 33.642 31.823 -0.032 0.000 1.003 350 V HN 1.135 nan 8.190 nan 0.000 0.425 351 N N 5.146 123.840 118.700 -0.010 0.000 2.533 351 N HA 0.467 5.207 4.740 0.000 0.000 0.289 351 N C -1.496 174.031 175.510 0.029 0.000 1.103 351 N CA -0.466 52.592 53.050 0.013 0.000 0.877 351 N CB 1.478 39.968 38.487 0.005 0.000 1.419 351 N HN 0.802 nan 8.380 nan 0.000 0.517 352 L N 3.330 124.588 121.223 0.059 0.000 2.288 352 L HA 0.406 4.747 4.340 0.000 0.000 0.283 352 L C 1.745 178.656 176.870 0.069 0.000 1.072 352 L CA -0.630 54.253 54.840 0.072 0.000 0.862 352 L CB 0.995 43.121 42.059 0.112 0.000 1.245 352 L HN 0.806 nan 8.230 nan 0.000 0.432 353 G N 2.356 111.187 108.800 0.052 0.000 2.469 353 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 353 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 353 G C 1.445 176.379 174.900 0.058 0.000 1.136 353 G CA 0.853 45.982 45.100 0.049 0.000 0.759 353 G HN 0.792 nan 8.290 nan 0.000 0.562 354 G N 0.048 108.881 108.800 0.056 0.000 2.501 354 G HA2 -0.036 3.925 3.960 0.000 0.000 0.220 354 G HA3 -0.036 3.925 3.960 0.000 0.000 0.220 354 G C 1.305 176.239 174.900 0.056 0.000 1.114 354 G CA 0.648 45.776 45.100 0.048 0.000 0.757 354 G HN 0.372 nan 8.290 nan 0.000 0.559 355 L N 0.371 121.643 121.223 0.081 0.000 2.766 355 L HA 0.247 4.587 4.340 0.000 0.000 0.242 355 L C 2.430 179.386 176.870 0.143 0.000 1.136 355 L CA 0.111 55.020 54.840 0.115 0.000 0.933 355 L CB 0.467 42.614 42.059 0.146 0.000 1.241 355 L HN 0.197 nan 8.230 nan 0.000 0.522 356 K N 0.154 120.618 120.400 0.108 0.000 2.009 356 K HA -0.205 4.115 4.320 0.000 0.000 0.210 356 K C 0.949 177.591 176.600 0.071 0.000 1.049 356 K CA 1.973 58.308 56.287 0.081 0.000 0.929 356 K CB -0.356 32.177 32.500 0.054 0.000 0.714 356 K HN 0.161 nan 8.250 nan 0.000 0.440 357 D N 1.160 121.602 120.400 0.069 0.000 2.095 357 D HA -0.152 4.488 4.640 0.000 0.000 0.192 357 D C 2.016 178.299 176.300 -0.029 0.000 0.990 357 D CA 1.634 55.628 54.000 -0.011 0.000 0.836 357 D CB -0.834 39.927 40.800 -0.064 0.000 0.979 357 D HN 0.531 nan 8.370 nan 0.000 0.447 358 H N -0.121 118.967 119.070 0.030 0.000 2.559 358 H HA 0.074 4.630 4.556 0.000 0.000 0.273 358 H C 1.856 177.223 175.328 0.066 0.000 1.000 358 H CA -0.096 55.973 56.048 0.035 0.000 1.195 358 H CB 0.113 29.884 29.762 0.015 0.000 1.368 358 H HN 0.095 nan 8.280 nan 0.000 0.592 359 I N 0.987 121.666 120.570 0.182 0.000 2.264 359 I HA -0.288 3.882 4.170 0.000 0.000 0.248 359 I C 1.718 177.916 176.117 0.135 0.000 1.111 359 I CA 1.620 63.028 61.300 0.179 0.000 1.382 359 I CB -0.341 37.745 38.000 0.145 0.000 1.060 359 I HN 0.336 nan 8.210 nan 0.000 0.418 360 K N 0.145 120.598 120.400 0.088 0.000 2.025 360 K HA -0.222 4.098 4.320 0.000 0.000 0.207 360 K C 1.944 178.587 176.600 0.071 0.000 1.049 360 K CA 1.263 57.587 56.287 0.062 0.000 0.933 360 K CB -0.192 32.328 32.500 0.034 0.000 0.714 360 K HN 0.080 nan 8.250 nan 0.000 0.438 361 E N 1.437 121.682 120.200 0.074 0.000 2.097 361 E HA -0.190 4.160 4.350 0.000 0.000 0.196 361 E C 1.713 178.384 176.600 0.117 0.000 1.000 361 E CA 1.319 57.772 56.400 0.087 0.000 0.804 361 E CB -0.174 29.584 29.700 0.097 0.000 0.740 361 E HN 0.244 nan 8.360 nan 0.000 0.454 362 I N 0.201 120.864 120.570 0.156 0.000 2.226 362 I HA -0.298 3.873 4.170 0.000 0.000 0.245 362 I C 2.346 178.568 176.117 0.174 0.000 1.100 362 I CA 1.329 62.747 61.300 0.197 0.000 1.374 362 I CB -0.250 37.929 38.000 0.298 0.000 1.057 362 I HN 0.204 nan 8.210 nan 0.000 0.413 363 Q N 0.082 119.963 119.800 0.134 0.000 2.291 363 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 363 Q C 2.111 178.154 176.000 0.072 0.000 0.970 363 Q CA 0.657 56.514 55.803 0.090 0.000 0.876 363 Q CB 0.060 28.832 28.738 0.058 0.000 0.935 363 Q HN 0.388 nan 8.270 nan 0.000 0.455 364 R N -0.227 120.317 120.500 0.074 0.000 2.189 364 R HA 0.020 4.360 4.340 0.000 0.000 0.218 364 R C 0.910 177.251 176.300 0.068 0.000 1.074 364 R CA 0.245 56.381 56.100 0.060 0.000 0.991 364 R CB -0.645 29.688 30.300 0.055 0.000 0.883 364 R HN 0.219 nan 8.270 nan 0.000 0.457 365 C N 1.036 120.390 119.300 0.091 0.000 2.649 365 C HA 0.192 4.652 4.460 0.000 0.000 0.377 365 C C 1.984 177.024 174.990 0.084 0.000 1.321 365 C CA -0.479 58.597 59.018 0.097 0.000 2.368 365 C CB 0.767 28.584 27.740 0.127 0.000 2.597 365 C HN 0.386 nan 8.230 nan 0.000 0.678 366 R N 0.428 120.976 120.500 0.079 0.000 2.308 366 R HA 0.185 4.526 4.340 0.000 0.000 0.202 366 R C 0.495 176.835 176.300 0.067 0.000 0.898 366 R CA 0.257 56.392 56.100 0.058 0.000 1.046 366 R CB 0.148 30.469 30.300 0.035 0.000 1.026 366 R HN 0.743 nan 8.270 nan 0.000 0.512 367 R N 0.220 120.777 120.500 0.095 0.000 2.594 367 R HA 0.307 4.647 4.340 0.000 0.000 0.265 367 R C -1.599 174.768 176.300 0.111 0.000 1.070 367 R CA -0.503 55.654 56.100 0.095 0.000 0.909 367 R CB 1.118 31.485 30.300 0.110 0.000 1.243 367 R HN -0.081 nan 8.270 nan 0.000 0.455 368 L N 5.721 126.993 121.223 0.082 0.000 2.272 368 L HA 0.510 4.850 4.340 0.000 0.000 0.289 368 L C -0.249 176.632 176.870 0.019 0.000 1.032 368 L CA -0.781 54.099 54.840 0.067 0.000 0.810 368 L CB 1.429 43.486 42.059 -0.003 0.000 1.205 368 L HN 0.504 nan 8.230 nan 0.000 0.422 369 I N 4.435 125.016 120.570 0.019 0.000 2.378 369 I HA 0.308 4.479 4.170 0.000 0.000 0.291 369 I C -0.824 175.196 176.117 -0.161 0.000 0.992 369 I CA -0.773 60.495 61.300 -0.053 0.000 1.154 369 I CB 1.956 39.939 38.000 -0.029 0.000 1.315 369 I HN 0.288 nan 8.210 nan 0.000 0.448 370 L N 7.743 128.852 121.223 -0.190 0.000 2.280 370 L HA 0.527 4.867 4.340 0.000 0.000 0.287 370 L C -0.265 176.454 176.870 -0.252 0.000 1.023 370 L CA -0.259 54.441 54.840 -0.232 0.000 0.819 370 L CB 1.076 43.007 42.059 -0.214 0.000 1.212 370 L HN 0.420 nan 8.230 nan 0.000 0.420 371 I N 3.299 123.633 120.570 -0.394 0.000 2.389 371 I HA 0.827 4.997 4.170 0.000 0.000 0.288 371 I C 0.004 176.031 176.117 -0.150 0.000 0.999 371 I CA -0.307 60.768 61.300 -0.375 0.000 1.129 371 I CB 1.650 39.224 38.000 -0.710 0.000 1.288 371 I HN 0.732 nan 8.210 nan 0.000 0.444 372 A N 4.804 127.614 122.820 -0.017 0.000 2.540 372 A HA 0.780 5.100 4.320 0.000 0.000 0.291 372 A C -1.649 175.962 177.584 0.045 0.000 1.083 372 A CA -0.520 51.545 52.037 0.046 0.000 0.650 372 A CB 1.262 20.301 19.000 0.065 0.000 1.292 372 A HN 0.639 nan 8.150 nan 0.000 0.435 373 C N -0.175 119.142 119.300 0.029 0.000 2.529 373 C HA 0.859 5.319 4.460 0.000 0.000 0.329 373 C C 1.587 176.556 174.990 -0.035 0.000 1.194 373 C CA 0.467 59.470 59.018 -0.025 0.000 1.779 373 C CB 0.545 28.270 27.740 -0.025 0.000 2.322 373 C HN 2.486 nan 8.230 nan 0.000 0.500 374 G N 2.494 111.229 108.800 -0.109 0.000 2.672 374 G HA2 -0.348 3.612 3.960 0.000 0.000 0.324 374 G HA3 -0.348 3.612 3.960 0.000 0.000 0.324 374 G C 1.037 175.727 174.900 -0.351 0.000 1.286 374 G CA 1.230 46.218 45.100 -0.187 0.000 1.004 374 G HN 0.769 nan 8.290 nan 0.000 0.548 375 T N 0.787 115.228 114.554 -0.187 0.000 2.833 375 T HA -0.008 4.342 4.350 0.000 0.000 0.269 375 T C 2.786 177.517 174.700 0.053 0.000 1.054 375 T CA 2.041 64.085 62.100 -0.093 0.000 1.135 375 T CB -0.360 68.525 68.868 0.028 0.000 0.869 375 T HN 0.451 nan 8.240 nan 0.000 0.466 376 S N 0.340 116.069 115.700 0.049 0.000 2.382 376 S HA -0.101 4.369 4.470 0.000 0.000 0.228 376 S C 1.658 176.292 174.600 0.056 0.000 1.027 376 S CA 0.914 59.160 58.200 0.078 0.000 0.991 376 S CB -0.450 62.787 63.200 0.062 0.000 0.823 376 S HN 0.636 nan 8.310 nan 0.000 0.469 377 Y N 2.593 122.832 120.300 -0.101 0.000 2.128 377 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 377 Y C 2.372 178.257 175.900 -0.026 0.000 1.154 377 Y CA 2.092 60.126 58.100 -0.109 0.000 1.149 377 Y CB -0.662 37.698 38.460 -0.167 0.000 0.976 377 Y HN 0.344 nan 8.280 nan 0.000 0.505 378 H N -0.255 118.779 119.070 -0.060 0.000 2.422 378 H HA -0.095 4.461 4.556 0.000 0.000 0.298 378 H C 2.374 177.704 175.328 0.003 0.000 1.098 378 H CA 1.069 57.047 56.048 -0.117 0.000 1.315 378 H CB -1.086 28.666 29.762 -0.017 0.000 1.382 378 H HN 0.518 nan 8.280 nan 0.000 0.523 379 A N 0.748 123.703 122.820 0.224 0.000 1.972 379 A HA -0.087 4.233 4.320 0.000 0.000 0.219 379 A C 2.843 180.296 177.584 -0.217 0.000 1.169 379 A CA 1.547 53.576 52.037 -0.014 0.000 0.635 379 A CB -1.049 17.931 19.000 -0.034 0.000 0.810 379 A HN 0.481 nan 8.150 nan 0.000 0.446 380 G N -0.549 108.124 108.800 -0.212 0.000 2.404 380 G HA2 -0.093 3.868 3.960 0.000 0.000 0.215 380 G HA3 -0.093 3.868 3.960 0.000 0.000 0.215 380 G C 1.478 176.194 174.900 -0.305 0.000 1.174 380 G CA 1.167 46.102 45.100 -0.274 0.000 0.780 380 G HN 0.315 nan 8.290 nan 0.000 0.537 381 V N 1.538 121.233 119.914 -0.365 0.000 2.490 381 V HA -0.116 4.004 4.120 0.000 0.000 0.250 381 V C 3.230 179.191 176.094 -0.222 0.000 1.061 381 V CA 1.896 64.018 62.300 -0.298 0.000 1.064 381 V CB -0.671 30.936 31.823 -0.361 0.000 0.670 381 V HN 0.463 nan 8.190 nan 0.000 0.461 382 A N 0.316 122.979 122.820 -0.262 0.000 2.066 382 A HA -0.094 4.226 4.320 0.000 0.000 0.218 382 A C 2.164 179.436 177.584 -0.520 0.000 1.157 382 A CA 1.808 53.632 52.037 -0.356 0.000 0.670 382 A CB -0.436 18.298 19.000 -0.444 0.000 0.804 382 A HN 0.628 nan 8.150 nan 0.000 0.453 383 T N -4.358 109.921 114.554 -0.459 0.000 3.084 383 T HA 0.222 4.572 4.350 0.000 0.000 0.270 383 T C 1.475 176.055 174.700 -0.200 0.000 1.008 383 T CA 0.188 62.063 62.100 -0.373 0.000 0.900 383 T CB 0.041 68.664 68.868 -0.409 0.000 1.084 383 T HN 0.399 nan 8.240 nan 0.000 0.538 384 R N 1.415 121.805 120.500 -0.184 0.000 2.070 384 R HA -0.120 4.221 4.340 0.000 0.000 0.233 384 R C 2.484 178.720 176.300 -0.107 0.000 1.137 384 R CA 1.819 57.833 56.100 -0.142 0.000 0.945 384 R CB -0.281 29.942 30.300 -0.128 0.000 0.845 384 R HN 0.538 nan 8.270 nan 0.000 0.430 385 Q N -0.065 119.669 119.800 -0.110 0.000 2.084 385 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 385 Q C 1.972 177.948 176.000 -0.041 0.000 0.978 385 Q CA 1.666 57.395 55.803 -0.124 0.000 0.844 385 Q CB 0.016 28.576 28.738 -0.297 0.000 0.898 385 Q HN 0.311 nan 8.270 nan 0.000 0.426 386 V N 0.319 120.254 119.914 0.035 0.000 2.719 386 V HA -0.152 3.968 4.120 0.000 0.000 0.252 386 V C 2.000 178.084 176.094 -0.017 0.000 1.065 386 V CA 1.004 63.338 62.300 0.056 0.000 1.086 386 V CB -0.162 31.720 31.823 0.098 0.000 0.700 386 V HN 0.390 nan 8.190 nan 0.000 0.467 387 L N -0.298 120.895 121.223 -0.050 0.000 2.056 387 L HA -0.170 4.170 4.340 0.000 0.000 0.207 387 L C 2.537 179.373 176.870 -0.056 0.000 1.078 387 L CA 2.030 56.831 54.840 -0.064 0.000 0.749 387 L CB -0.541 41.467 42.059 -0.086 0.000 0.901 387 L HN 0.359 nan 8.230 nan 0.000 0.433 388 E N -0.221 119.946 120.200 -0.055 0.000 2.051 388 E HA -0.288 4.062 4.350 0.000 0.000 0.192 388 E C 2.079 178.654 176.600 -0.042 0.000 0.991 388 E CA 1.368 57.739 56.400 -0.048 0.000 0.799 388 E CB -0.070 29.597 29.700 -0.055 0.000 0.748 388 E HN 0.434 nan 8.360 nan 0.000 0.449 389 E N 0.238 120.415 120.200 -0.038 0.000 2.058 389 E HA -0.217 4.133 4.350 0.000 0.000 0.194 389 E C 1.693 178.273 176.600 -0.033 0.000 0.997 389 E CA 0.975 57.357 56.400 -0.030 0.000 0.801 389 E CB 0.182 29.879 29.700 -0.004 0.000 0.746 389 E HN 0.094 nan 8.360 nan 0.000 0.450 390 L N -0.117 121.080 121.223 -0.043 0.000 2.408 390 L HA 0.003 4.343 4.340 0.000 0.000 0.215 390 L C 2.542 179.366 176.870 -0.076 0.000 1.081 390 L CA 1.583 56.388 54.840 -0.059 0.000 0.840 390 L CB -0.315 41.699 42.059 -0.074 0.000 1.002 390 L HN 0.288 nan 8.230 nan 0.000 0.468 391 T N -4.548 109.961 114.554 -0.076 0.000 3.044 391 T HA 0.005 4.355 4.350 0.000 0.000 0.255 391 T C 0.901 175.580 174.700 -0.035 0.000 1.073 391 T CA 0.570 62.630 62.100 -0.066 0.000 1.125 391 T CB -0.032 68.805 68.868 -0.052 0.000 0.908 391 T HN 0.367 nan 8.240 nan 0.000 0.480 392 E N 0.034 120.215 120.200 -0.032 0.000 3.547 392 E HA -0.150 4.200 4.350 0.000 0.000 0.300 392 E C -0.752 175.841 176.600 -0.011 0.000 0.857 392 E CA 0.134 56.521 56.400 -0.022 0.000 1.039 392 E CB -1.457 28.231 29.700 -0.020 0.000 1.524 392 E HN 0.348 nan 8.360 nan 0.000 0.457 393 L N 0.597 121.817 121.223 -0.005 0.000 2.399 393 L HA 0.344 4.684 4.340 0.000 0.000 0.266 393 L C -1.827 175.045 176.870 0.003 0.000 1.114 393 L CA -1.956 52.890 54.840 0.010 0.000 0.804 393 L CB -0.274 41.803 42.059 0.030 0.000 1.146 393 L HN -0.215 nan 8.230 nan 0.000 0.451 394 P HA 0.154 nan 4.420 nan 0.000 0.268 394 P C -1.071 176.234 177.300 0.009 0.000 1.204 394 P CA -0.086 63.020 63.100 0.010 0.000 0.768 394 P CB 0.564 32.279 31.700 0.024 0.000 0.842 395 V N 4.716 124.625 119.914 -0.008 0.000 2.483 395 V HA 0.395 4.516 4.120 0.000 0.000 0.297 395 V C 0.044 176.128 176.094 -0.018 0.000 1.027 395 V CA -0.338 61.946 62.300 -0.027 0.000 0.855 395 V CB 1.560 33.345 31.823 -0.063 0.000 0.995 395 V HN 0.538 nan 8.190 nan 0.000 0.424 396 M N 4.657 124.253 119.600 -0.006 0.000 2.294 396 M HA 0.628 5.108 4.480 0.000 0.000 0.335 396 M C -1.232 175.063 176.300 -0.009 0.000 1.079 396 M CA -0.689 54.622 55.300 0.018 0.000 0.982 396 M CB 2.166 34.802 32.600 0.060 0.000 1.651 396 M HN 0.417 nan 8.290 nan 0.000 0.437 397 V N 3.476 123.402 119.914 0.020 0.000 2.448 397 V HA 0.490 4.610 4.120 0.000 0.000 0.295 397 V C -0.456 175.749 176.094 0.185 0.000 1.025 397 V CA -0.708 61.610 62.300 0.030 0.000 0.859 397 V CB 1.889 33.668 31.823 -0.074 0.000 0.988 397 V HN 0.710 nan 8.190 nan 0.000 0.431 398 E N 3.967 124.273 120.200 0.177 0.000 2.256 398 E HA 0.460 4.810 4.350 0.000 0.000 0.268 398 E C -1.057 175.583 176.600 0.067 0.000 0.877 398 E CA -0.730 55.752 56.400 0.136 0.000 0.757 398 E CB 2.847 32.579 29.700 0.053 0.000 1.183 398 E HN 0.524 nan 8.360 nan 0.000 0.418 399 L N 2.185 123.325 121.223 -0.139 0.000 2.462 399 L HA 0.047 4.387 4.340 0.000 0.000 0.272 399 L C 1.605 178.434 176.870 -0.069 0.000 1.166 399 L CA 0.068 54.748 54.840 -0.268 0.000 0.880 399 L CB 0.563 42.379 42.059 -0.405 0.000 1.142 399 L HN 0.723 nan 8.230 nan 0.000 0.473 400 A N 2.515 125.308 122.820 -0.046 0.000 1.933 400 A HA -0.191 4.129 4.320 0.000 0.000 0.218 400 A C 2.351 179.975 177.584 0.066 0.000 1.175 400 A CA 1.894 53.948 52.037 0.028 0.000 0.628 400 A CB -0.566 18.451 19.000 0.028 0.000 0.814 400 A HN 0.873 nan 8.150 nan 0.000 0.444 401 S N -0.004 115.699 115.700 0.005 0.000 2.370 401 S HA -0.233 4.237 4.470 0.000 0.000 0.226 401 S C 1.639 176.237 174.600 -0.004 0.000 1.033 401 S CA 1.743 59.941 58.200 -0.003 0.000 1.011 401 S CB -0.570 62.614 63.200 -0.028 0.000 0.852 401 S HN 0.586 nan 8.310 nan 0.000 0.457 402 D N 0.394 120.791 120.400 -0.005 0.000 2.162 402 D HA 0.000 4.640 4.640 0.000 0.000 0.203 402 D C 1.596 177.895 176.300 -0.002 0.000 0.967 402 D CA 0.600 54.592 54.000 -0.013 0.000 0.840 402 D CB -0.391 40.397 40.800 -0.021 0.000 0.972 402 D HN 0.347 nan 8.370 nan 0.000 0.482 403 F N 0.882 120.768 119.950 -0.107 0.000 2.091 403 F HA -0.189 4.339 4.527 0.000 0.000 0.299 403 F C 1.761 177.421 175.800 -0.233 0.000 1.103 403 F CA 1.513 59.429 58.000 -0.140 0.000 1.228 403 F CB -0.274 38.656 39.000 -0.117 0.000 0.984 403 F HN 0.008 nan 8.300 nan 0.000 0.477 404 L N -0.322 120.805 121.223 -0.160 0.000 2.072 404 L HA -0.176 4.164 4.340 0.000 0.000 0.205 404 L C 2.200 178.936 176.870 -0.223 0.000 1.079 404 L CA 1.282 55.950 54.840 -0.286 0.000 0.752 404 L CB -0.873 41.131 42.059 -0.092 0.000 0.906 404 L HN 0.026 nan 8.230 nan 0.000 0.436 405 D N 0.377 120.701 120.400 -0.128 0.000 2.149 405 D HA -0.161 4.479 4.640 0.000 0.000 0.198 405 D C 2.166 178.397 176.300 -0.114 0.000 0.990 405 D CA 1.215 55.159 54.000 -0.094 0.000 0.839 405 D CB -0.117 40.648 40.800 -0.059 0.000 0.948 405 D HN 0.279 nan 8.370 nan 0.000 0.460 406 R N 0.327 120.735 120.500 -0.154 0.000 2.313 406 R HA 0.073 4.414 4.340 0.000 0.000 0.199 406 R C 0.012 176.209 176.300 -0.172 0.000 0.958 406 R CA -0.068 55.948 56.100 -0.140 0.000 1.047 406 R CB -0.096 30.131 30.300 -0.121 0.000 0.955 406 R HN 0.052 nan 8.270 nan 0.000 0.481 407 N N 1.741 120.291 118.700 -0.249 0.000 2.714 407 N HA -0.124 4.616 4.740 0.000 0.000 0.253 407 N C -0.893 174.504 175.510 -0.188 0.000 1.024 407 N CA 1.224 54.171 53.050 -0.171 0.000 0.726 407 N CB -1.219 37.251 38.487 -0.029 0.000 0.908 407 N HN 0.184 nan 8.380 nan 0.000 0.542 408 T N 1.650 115.923 114.554 -0.467 0.000 2.905 408 T HA 0.111 4.461 4.350 0.000 0.000 0.299 408 T C -2.003 172.597 174.700 -0.167 0.000 1.024 408 T CA -0.323 61.553 62.100 -0.373 0.000 1.151 408 T CB 0.521 68.978 68.868 -0.685 0.000 0.987 408 T HN 0.081 nan 8.240 nan 0.000 0.535 409 P HA 0.225 nan 4.420 nan 0.000 0.266 409 P C -0.620 176.482 177.300 -0.330 0.000 1.215 409 P CA -0.249 62.708 63.100 -0.238 0.000 0.763 409 P CB 0.300 31.913 31.700 -0.145 0.000 0.806 410 V N 2.702 122.358 119.914 -0.430 0.000 2.823 410 V HA 0.705 4.825 4.120 0.000 0.000 0.312 410 V C -1.182 174.566 176.094 -0.578 0.000 1.072 410 V CA -0.878 61.229 62.300 -0.320 0.000 0.937 410 V CB 1.592 33.498 31.823 0.139 0.000 1.013 410 V HN 0.188 nan 8.190 nan 0.000 0.430 411 F N 2.382 122.394 119.950 0.103 0.000 2.575 411 F HA 0.676 5.204 4.527 0.001 0.000 0.330 411 F C 1.542 177.382 175.800 0.066 0.000 1.056 411 F CA -1.070 56.970 58.000 0.067 0.000 0.964 411 F CB 1.965 41.001 39.000 0.060 0.000 1.258 411 F HN 0.435 nan 8.300 nan 0.000 0.484 412 R N 0.236 120.885 120.500 0.247 0.000 2.120 412 R HA -0.129 4.211 4.340 0.000 0.000 0.234 412 R C 0.510 176.898 176.300 0.146 0.000 1.123 412 R CA 1.609 57.800 56.100 0.151 0.000 0.975 412 R CB -0.327 30.044 30.300 0.119 0.000 0.866 412 R HN 0.640 nan 8.270 nan 0.000 0.446 413 D N -0.227 120.274 120.400 0.168 0.000 2.427 413 D HA 0.030 4.670 4.640 0.000 0.000 0.224 413 D C -0.566 175.825 176.300 0.152 0.000 1.157 413 D CA -0.123 53.955 54.000 0.131 0.000 0.828 413 D CB -0.067 40.787 40.800 0.091 0.000 0.974 413 D HN -0.127 nan 8.370 nan 0.000 0.498 414 D N 0.347 120.860 120.400 0.189 0.000 2.256 414 D HA 0.210 4.850 4.640 0.000 0.000 0.250 414 D C -0.111 176.281 176.300 0.153 0.000 1.093 414 D CA -0.396 53.716 54.000 0.186 0.000 0.882 414 D CB 2.444 43.373 40.800 0.216 0.000 1.185 414 D HN -0.122 nan 8.370 nan 0.000 0.437 415 V N 2.518 122.525 119.914 0.154 0.000 2.398 415 V HA 0.268 4.388 4.120 0.000 0.000 0.286 415 V C 0.012 176.199 176.094 0.155 0.000 1.026 415 V CA -0.647 61.740 62.300 0.145 0.000 0.868 415 V CB 1.497 33.433 31.823 0.190 0.000 0.982 415 V HN 0.661 nan 8.190 nan 0.000 0.443 416 C N 5.522 124.873 119.300 0.086 0.000 2.345 416 C HA 0.632 5.092 4.460 0.000 0.000 0.323 416 C C -0.171 174.701 174.990 -0.198 0.000 1.276 416 C CA -0.877 58.118 59.018 -0.038 0.000 1.543 416 C CB 0.116 27.883 27.740 0.045 0.000 2.211 416 C HN 0.743 nan 8.230 nan 0.000 0.493 417 F N 2.247 121.867 119.950 -0.550 0.000 2.443 417 F HA 0.607 5.135 4.527 0.000 0.000 0.335 417 F C -0.149 175.178 175.800 -0.788 0.000 1.104 417 F CA -0.469 57.248 58.000 -0.472 0.000 1.013 417 F CB 1.011 39.804 39.000 -0.344 0.000 1.136 417 F HN 0.440 nan 8.300 nan 0.000 0.470 418 F N 4.368 124.322 119.950 0.006 0.000 2.445 418 F HA 0.457 4.984 4.527 0.000 0.000 0.348 418 F C -0.661 175.140 175.800 0.002 0.000 1.125 418 F CA -0.781 57.205 58.000 -0.023 0.000 0.983 418 F CB 1.009 39.972 39.000 -0.060 0.000 1.198 418 F HN 0.094 nan 8.300 nan 0.000 0.436 419 L N 3.030 124.301 121.223 0.081 0.000 2.272 419 L HA 0.679 5.020 4.340 0.000 0.000 0.289 419 L C 0.025 176.940 176.870 0.076 0.000 1.032 419 L CA -0.497 54.384 54.840 0.068 0.000 0.810 419 L CB 1.616 43.692 42.059 0.028 0.000 1.205 419 L HN 0.605 nan 8.230 nan 0.000 0.422 420 S N 1.447 117.191 115.700 0.074 0.000 2.616 420 S HA 0.092 4.562 4.470 0.000 0.000 0.276 420 S C 0.293 174.930 174.600 0.062 0.000 1.159 420 S CA -0.509 57.731 58.200 0.066 0.000 1.000 420 S CB 1.627 64.867 63.200 0.066 0.000 1.117 420 S HN 0.709 nan 8.310 nan 0.000 0.464 421 Q N 2.841 122.678 119.800 0.060 0.000 2.045 421 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 421 Q C 1.924 177.958 176.000 0.056 0.000 0.991 421 Q CA 2.847 58.686 55.803 0.059 0.000 0.851 421 Q CB -0.552 28.221 28.738 0.057 0.000 0.911 421 Q HN 0.872 nan 8.270 nan 0.000 0.418 422 S N -1.637 114.090 115.700 0.045 0.000 2.414 422 S HA 0.057 4.527 4.470 0.000 0.000 0.227 422 S C 1.586 176.205 174.600 0.031 0.000 1.022 422 S CA 1.241 59.462 58.200 0.035 0.000 0.958 422 S CB -0.249 62.967 63.200 0.027 0.000 0.797 422 S HN 0.659 nan 8.310 nan 0.000 0.493 423 G N 1.036 109.856 108.800 0.033 0.000 2.168 423 G HA2 -0.236 3.724 3.960 0.000 0.000 0.263 423 G HA3 -0.236 3.724 3.960 0.000 0.000 0.263 423 G C 0.525 175.429 174.900 0.007 0.000 0.977 423 G CA 0.586 45.699 45.100 0.022 0.000 0.659 423 G HN 0.554 nan 8.290 nan 0.000 0.533 424 E N -0.056 120.149 120.200 0.009 0.000 2.601 424 E HA 0.105 4.455 4.350 0.000 0.000 0.219 424 E C 0.637 177.239 176.600 0.003 0.000 0.964 424 E CA 0.257 56.657 56.400 -0.000 0.000 1.050 424 E CB 0.318 30.017 29.700 -0.002 0.000 1.068 424 E HN 0.380 nan 8.360 nan 0.000 0.496 425 T N 1.909 116.470 114.554 0.012 0.000 2.822 425 T HA 0.067 4.417 4.350 0.000 0.000 0.288 425 T C 1.432 176.137 174.700 0.010 0.000 0.991 425 T CA 0.558 62.666 62.100 0.013 0.000 1.176 425 T CB 1.122 70.003 68.868 0.022 0.000 0.951 425 T HN 0.147 nan 8.240 nan 0.000 0.526 426 A N 3.807 126.630 122.820 0.005 0.000 1.908 426 A HA -0.126 4.195 4.320 0.000 0.000 0.218 426 A C 2.131 179.721 177.584 0.011 0.000 1.181 426 A CA 1.369 53.407 52.037 0.003 0.000 0.627 426 A CB -0.272 18.728 19.000 0.000 0.000 0.818 426 A HN 0.765 nan 8.150 nan 0.000 0.445 427 D N -0.944 119.466 120.400 0.016 0.000 2.183 427 D HA -0.053 4.588 4.640 0.000 0.000 0.203 427 D C 1.948 178.279 176.300 0.053 0.000 0.969 427 D CA 1.655 55.672 54.000 0.029 0.000 0.842 427 D CB -0.397 40.415 40.800 0.020 0.000 0.957 427 D HN 0.409 nan 8.370 nan 0.000 0.484 428 T N 1.275 115.862 114.554 0.054 0.000 2.821 428 T HA -0.103 4.247 4.350 0.000 0.000 0.267 428 T C 1.912 176.648 174.700 0.059 0.000 1.046 428 T CA 0.366 62.529 62.100 0.104 0.000 1.139 428 T CB -0.118 68.815 68.868 0.108 0.000 0.871 428 T HN 0.034 nan 8.240 nan 0.000 0.454 429 L N 0.870 122.090 121.223 -0.005 0.000 2.056 429 L HA 0.073 4.414 4.340 0.000 0.000 0.207 429 L C 2.119 178.948 176.870 -0.068 0.000 1.078 429 L CA 1.656 56.453 54.840 -0.073 0.000 0.749 429 L CB -0.637 41.393 42.059 -0.047 0.000 0.901 429 L HN 0.110 nan 8.230 nan 0.000 0.433 430 M N -0.586 119.012 119.600 -0.004 0.000 2.229 430 M HA -0.032 4.448 4.480 0.000 0.000 0.264 430 M C 2.277 178.635 176.300 0.097 0.000 1.063 430 M CA 1.360 56.681 55.300 0.035 0.000 1.114 430 M CB -2.137 30.490 32.600 0.044 0.000 1.387 430 M HN 0.410 nan 8.290 nan 0.000 0.420 431 G N 0.826 109.700 108.800 0.123 0.000 2.446 431 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 431 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 431 G C 1.547 176.564 174.900 0.195 0.000 1.168 431 G CA 0.929 46.189 45.100 0.267 0.000 0.771 431 G HN 0.406 nan 8.290 nan 0.000 0.551 432 L N 0.830 121.858 121.223 -0.326 0.000 1.990 432 L HA -0.077 4.263 4.340 0.000 0.000 0.213 432 L C 2.864 179.559 176.870 -0.292 0.000 1.072 432 L CA 2.091 56.357 54.840 -0.956 0.000 0.755 432 L CB -0.804 40.617 42.059 -1.063 0.000 0.889 432 L HN 0.198 nan 8.230 nan 0.000 0.432 433 R N -1.967 118.454 120.500 -0.131 0.000 2.081 433 R HA -0.223 4.118 4.340 0.000 0.000 0.235 433 R C 2.276 178.616 176.300 0.066 0.000 1.131 433 R CA 1.761 57.841 56.100 -0.034 0.000 0.960 433 R CB -0.850 29.438 30.300 -0.019 0.000 0.856 433 R HN 0.510 nan 8.270 nan 0.000 0.436 434 Y N 0.819 121.134 120.300 0.024 0.000 2.114 434 Y HA -0.359 4.191 4.550 0.000 0.000 0.282 434 Y C 2.260 178.217 175.900 0.096 0.000 1.165 434 Y CA 1.444 59.587 58.100 0.073 0.000 1.148 434 Y CB -0.386 38.161 38.460 0.146 0.000 0.972 434 Y HN 0.054 nan 8.280 nan 0.000 0.504 435 C N 0.520 120.048 119.300 0.380 0.000 2.446 435 C HA -0.118 4.343 4.460 0.000 0.000 0.277 435 C C 2.606 177.656 174.990 0.101 0.000 1.275 435 C CA 1.222 60.422 59.018 0.302 0.000 1.727 435 C CB -0.942 27.069 27.740 0.453 0.000 2.010 435 C HN 0.529 nan 8.230 nan 0.000 0.486 436 K N 0.994 121.420 120.400 0.043 0.000 2.032 436 K HA -0.239 4.081 4.320 0.000 0.000 0.209 436 K C 2.024 178.610 176.600 -0.024 0.000 1.048 436 K CA 1.892 58.176 56.287 -0.005 0.000 0.927 436 K CB -0.344 32.131 32.500 -0.041 0.000 0.712 436 K HN 0.664 nan 8.250 nan 0.000 0.441 437 E N 1.253 121.423 120.200 -0.050 0.000 2.204 437 E HA -0.201 4.150 4.350 0.000 0.000 0.195 437 E C 1.354 177.892 176.600 -0.104 0.000 0.990 437 E CA 1.124 57.474 56.400 -0.083 0.000 0.821 437 E CB 0.108 29.743 29.700 -0.109 0.000 0.750 437 E HN 0.178 nan 8.360 nan 0.000 0.477 438 R N -0.705 119.723 120.500 -0.120 0.000 2.356 438 R HA 0.169 4.509 4.340 0.000 0.000 0.234 438 R C 0.930 177.214 176.300 -0.027 0.000 0.929 438 R CA 0.494 56.529 56.100 -0.107 0.000 1.084 438 R CB 0.525 30.721 30.300 -0.174 0.000 1.105 438 R HN 0.327 nan 8.270 nan 0.000 0.515 439 G N 0.411 109.208 108.800 -0.005 0.000 2.153 439 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 439 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 439 G C 0.206 175.138 174.900 0.055 0.000 0.994 439 G CA 0.140 45.255 45.100 0.024 0.000 0.698 439 G HN 0.507 nan 8.290 nan 0.000 0.521 440 A N -0.252 122.611 122.820 0.071 0.000 2.351 440 A HA 0.696 5.016 4.320 0.000 0.000 0.257 440 A C 0.762 178.398 177.584 0.086 0.000 1.087 440 A CA -0.273 51.826 52.037 0.104 0.000 0.798 440 A CB 0.680 19.767 19.000 0.146 0.000 1.033 440 A HN 1.170 nan 8.150 nan 0.000 0.488 441 L N 2.213 123.485 121.223 0.083 0.000 2.410 441 L HA 0.361 4.701 4.340 0.000 0.000 0.273 441 L C 0.345 177.230 176.870 0.026 0.000 1.152 441 L CA 0.109 54.977 54.840 0.047 0.000 0.855 441 L CB 0.770 42.863 42.059 0.057 0.000 1.129 441 L HN 0.921 nan 8.230 nan 0.000 0.463 442 T N 2.237 116.780 114.554 -0.019 0.000 2.829 442 T HA 0.656 5.006 4.350 0.000 0.000 0.280 442 T C -0.588 174.018 174.700 -0.158 0.000 0.999 442 T CA -0.716 61.396 62.100 0.019 0.000 0.983 442 T CB 1.833 70.737 68.868 0.059 0.000 0.968 442 T HN 0.277 nan 8.240 nan 0.000 0.446 443 V N 2.175 121.938 119.914 -0.251 0.000 2.531 443 V HA 0.788 4.908 4.120 0.000 0.000 0.301 443 V C 0.680 176.604 176.094 -0.284 0.000 1.034 443 V CA -0.905 61.092 62.300 -0.505 0.000 0.865 443 V CB 1.841 32.911 31.823 -1.255 0.000 0.995 443 V HN 1.251 nan 8.190 nan 0.000 0.424 444 G N 4.820 113.517 108.800 -0.171 0.000 2.335 444 G HA2 0.667 4.627 3.960 0.000 0.000 0.316 444 G HA3 0.667 4.627 3.960 0.000 0.000 0.316 444 G C -0.675 174.206 174.900 -0.031 0.000 1.129 444 G CA -0.394 44.684 45.100 -0.036 0.000 0.899 444 G HN 0.490 nan 8.290 nan 0.000 0.448 445 I N 3.226 123.817 120.570 0.035 0.000 2.405 445 I HA 0.360 4.530 4.170 0.000 0.000 0.280 445 I C 0.322 176.477 176.117 0.063 0.000 1.027 445 I CA -0.425 60.907 61.300 0.053 0.000 1.161 445 I CB 0.569 38.620 38.000 0.084 0.000 1.300 445 I HN 0.584 nan 8.210 nan 0.000 0.463 446 T N 1.545 116.142 114.554 0.072 0.000 2.883 446 T HA 0.391 4.741 4.350 0.000 0.000 0.296 446 T C 0.082 174.861 174.700 0.131 0.000 1.117 446 T CA -0.668 61.487 62.100 0.091 0.000 1.006 446 T CB 2.485 71.404 68.868 0.085 0.000 1.191 446 T HN 0.303 nan 8.240 nan 0.000 0.508 447 N N -0.303 118.473 118.700 0.127 0.000 2.214 447 N HA 0.268 5.009 4.740 0.000 0.000 0.214 447 N C -0.841 174.817 175.510 0.246 0.000 1.132 447 N CA -0.229 52.916 53.050 0.158 0.000 0.856 447 N CB 0.570 39.099 38.487 0.070 0.000 1.020 447 N HN 0.735 nan 8.380 nan 0.000 0.509 448 T N 0.050 114.712 114.554 0.181 0.000 3.008 448 T HA 0.280 4.630 4.350 0.000 0.000 0.328 448 T C -0.435 174.253 174.700 -0.020 0.000 1.020 448 T CA -0.519 61.623 62.100 0.070 0.000 1.043 448 T CB 1.435 70.327 68.868 0.041 0.000 1.010 448 T HN -0.238 nan 8.240 nan 0.000 0.466 449 V N 2.579 122.399 119.914 -0.158 0.000 2.655 449 V HA 0.428 4.548 4.120 0.000 0.000 0.300 449 V C 1.613 177.646 176.094 -0.102 0.000 1.044 449 V CA 1.173 63.352 62.300 -0.203 0.000 1.095 449 V CB 0.594 32.228 31.823 -0.315 0.000 0.952 449 V HN 1.242 nan 8.190 nan 0.000 0.485 450 G N 3.596 112.348 108.800 -0.079 0.000 2.162 450 G HA2 -0.266 3.695 3.960 0.000 0.000 0.260 450 G HA3 -0.266 3.695 3.960 0.000 0.000 0.260 450 G C 0.373 175.250 174.900 -0.039 0.000 0.976 450 G CA 0.319 45.387 45.100 -0.054 0.000 0.655 450 G HN 1.225 nan 8.290 nan 0.000 0.533 451 S N -0.187 115.493 115.700 -0.033 0.000 2.600 451 S HA 0.621 5.092 4.470 0.000 0.000 0.265 451 S C 1.586 176.169 174.600 -0.029 0.000 1.325 451 S CA 0.600 58.787 58.200 -0.022 0.000 1.002 451 S CB 1.605 64.801 63.200 -0.007 0.000 0.921 451 S HN 0.598 nan 8.310 nan 0.000 0.554 452 S N 0.853 116.535 115.700 -0.030 0.000 2.365 452 S HA -0.125 4.345 4.470 0.000 0.000 0.225 452 S C 1.734 176.301 174.600 -0.055 0.000 1.039 452 S CA 1.651 59.826 58.200 -0.041 0.000 1.033 452 S CB -0.744 62.432 63.200 -0.040 0.000 0.887 452 S HN 0.665 nan 8.310 nan 0.000 0.447 453 I N 0.960 121.501 120.570 -0.049 0.000 2.252 453 I HA -0.164 4.006 4.170 0.000 0.000 0.245 453 I C 2.693 178.777 176.117 -0.055 0.000 1.102 453 I CA 1.131 62.394 61.300 -0.063 0.000 1.385 453 I CB -0.405 37.582 38.000 -0.021 0.000 1.064 453 I HN 0.306 nan 8.210 nan 0.000 0.414 454 S N 0.695 116.376 115.700 -0.032 0.000 2.383 454 S HA -0.188 4.282 4.470 0.000 0.000 0.229 454 S C 2.177 176.747 174.600 -0.050 0.000 1.030 454 S CA 1.469 59.649 58.200 -0.032 0.000 1.002 454 S CB -0.145 63.041 63.200 -0.023 0.000 0.829 454 S HN 0.341 nan 8.310 nan 0.000 0.467 455 R N 0.077 120.546 120.500 -0.052 0.000 2.127 455 R HA 0.139 4.479 4.340 0.000 0.000 0.217 455 R C 2.093 178.355 176.300 -0.063 0.000 1.074 455 R CA 1.295 57.364 56.100 -0.052 0.000 0.991 455 R CB -0.076 30.197 30.300 -0.045 0.000 0.895 455 R HN 0.535 nan 8.270 nan 0.000 0.450 456 E N 0.142 120.294 120.200 -0.081 0.000 2.447 456 E HA -0.013 4.338 4.350 0.000 0.000 0.195 456 E C 0.169 176.697 176.600 -0.121 0.000 1.028 456 E CA 0.354 56.696 56.400 -0.097 0.000 0.876 456 E CB 0.461 30.095 29.700 -0.110 0.000 0.885 456 E HN 0.291 nan 8.360 nan 0.000 0.500 457 T N -0.564 113.914 114.554 -0.127 0.000 2.868 457 T HA 0.045 4.395 4.350 0.000 0.000 0.292 457 T C 0.700 175.319 174.700 -0.134 0.000 1.028 457 T CA -0.638 61.380 62.100 -0.137 0.000 1.059 457 T CB 1.165 69.957 68.868 -0.126 0.000 0.991 457 T HN -0.176 nan 8.240 nan 0.000 0.531 458 D N 0.048 120.348 120.400 -0.166 0.000 2.183 458 D HA 0.060 4.700 4.640 0.000 0.000 0.203 458 D C 1.179 177.254 176.300 -0.376 0.000 0.969 458 D CA 0.929 54.800 54.000 -0.214 0.000 0.842 458 D CB -0.214 40.454 40.800 -0.219 0.000 0.957 458 D HN 0.834 nan 8.370 nan 0.000 0.484 459 C N -2.587 116.481 119.300 -0.386 0.000 3.314 459 C HA 0.882 5.343 4.460 0.000 0.000 0.344 459 C C -0.124 174.724 174.990 -0.236 0.000 1.461 459 C CA -0.411 58.404 59.018 -0.338 0.000 1.249 459 C CB 1.671 29.096 27.740 -0.526 0.000 1.632 459 C HN 0.312 nan 8.230 nan 0.000 0.452 460 G N -0.718 107.988 108.800 -0.157 0.000 2.466 460 G HA2 0.634 4.594 3.960 0.000 0.000 0.291 460 G HA3 0.634 4.594 3.960 0.000 0.000 0.291 460 G C -2.248 172.629 174.900 -0.039 0.000 1.460 460 G CA -0.208 44.825 45.100 -0.113 0.000 0.791 460 G HN 1.542 nan 8.290 nan 0.000 0.505 461 V N 1.023 120.934 119.914 -0.006 0.000 2.531 461 V HA 0.402 4.522 4.120 0.000 0.000 0.301 461 V C -0.250 175.897 176.094 0.089 0.000 1.034 461 V CA -0.837 61.491 62.300 0.046 0.000 0.865 461 V CB 1.560 33.412 31.823 0.048 0.000 0.995 461 V HN 0.873 nan 8.190 nan 0.000 0.424 462 H N 5.553 124.627 119.070 0.008 0.000 2.800 462 H HA 0.261 4.817 4.556 0.000 0.000 0.291 462 H C 1.249 176.589 175.328 0.021 0.000 1.076 462 H CA -0.287 55.768 56.048 0.012 0.000 1.452 462 H CB 1.392 31.159 29.762 0.009 0.000 1.461 462 H HN 0.847 nan 8.280 nan 0.000 0.488 463 I N 1.811 122.202 120.570 -0.297 0.000 2.830 463 I HA -0.135 4.035 4.170 0.000 0.000 0.263 463 I C 0.484 176.391 176.117 -0.350 0.000 1.230 463 I CA 0.853 62.013 61.300 -0.233 0.000 1.480 463 I CB -0.247 37.687 38.000 -0.110 0.000 1.095 463 I HN 0.661 nan 8.210 nan 0.000 0.455 464 N N 0.946 119.170 118.700 -0.793 0.000 2.758 464 N HA -0.217 4.523 4.740 0.000 0.000 0.248 464 N C 0.667 176.063 175.510 -0.189 0.000 1.076 464 N CA 0.766 53.503 53.050 -0.521 0.000 0.696 464 N CB -0.943 37.413 38.487 -0.217 0.000 0.979 464 N HN 0.678 nan 8.380 nan 0.000 0.550 465 A N -0.183 122.543 122.820 -0.158 0.000 2.123 465 A HA 0.543 4.864 4.320 0.000 0.000 0.214 465 A C 1.485 179.063 177.584 -0.010 0.000 1.152 465 A CA 1.379 53.382 52.037 -0.058 0.000 0.728 465 A CB -0.315 18.661 19.000 -0.040 0.000 0.814 465 A HN 1.639 nan 8.150 nan 0.000 0.464 466 G N -1.069 107.740 108.800 0.015 0.000 2.746 466 G HA2 -0.021 3.940 3.960 0.000 0.000 0.685 466 G HA3 -0.021 3.940 3.960 0.000 0.000 0.685 466 G C -3.102 171.827 174.900 0.049 0.000 1.350 466 G CA -0.557 44.573 45.100 0.051 0.000 0.837 466 G HN 0.219 nan 8.290 nan 0.000 0.564 467 P HA 0.280 nan 4.420 nan 0.000 0.265 467 P C -0.331 176.980 177.300 0.019 0.000 1.193 467 P CA 0.472 63.591 63.100 0.032 0.000 0.765 467 P CB 0.811 32.524 31.700 0.021 0.000 0.823 468 E N 3.325 123.530 120.200 0.007 0.000 2.182 468 E HA 0.196 4.547 4.350 0.000 0.000 0.258 468 E C 0.220 176.802 176.600 -0.030 0.000 0.879 468 E CA -0.489 55.911 56.400 0.001 0.000 0.754 468 E CB 0.609 30.320 29.700 0.019 0.000 1.162 468 E HN 0.182 nan 8.360 nan 0.000 0.419 469 I N 2.735 123.255 120.570 -0.082 0.000 2.810 469 I HA 0.111 4.281 4.170 0.000 0.000 0.262 469 I C 1.411 177.469 176.117 -0.098 0.000 1.131 469 I CA 0.508 61.707 61.300 -0.168 0.000 1.453 469 I CB -1.069 36.561 38.000 -0.616 0.000 1.161 469 I HN 0.547 nan 8.210 nan 0.000 0.444 470 G N 1.391 110.147 108.800 -0.074 0.000 2.225 470 G HA2 0.225 4.186 3.960 0.000 0.000 0.245 470 G HA3 0.225 4.186 3.960 0.000 0.000 0.245 470 G C 1.161 176.042 174.900 -0.031 0.000 1.249 470 G CA -0.154 44.892 45.100 -0.089 0.000 0.919 470 G HN 0.033 nan 8.290 nan 0.000 0.486 471 V N 3.258 123.159 119.914 -0.022 0.000 2.343 471 V HA -0.120 4.000 4.120 0.000 0.000 0.247 471 V C 2.324 178.441 176.094 0.038 0.000 1.051 471 V CA 2.004 64.331 62.300 0.045 0.000 1.036 471 V CB -0.828 31.052 31.823 0.096 0.000 0.654 471 V HN 0.904 nan 8.190 nan 0.000 0.451 472 A N 0.523 123.361 122.820 0.030 0.000 2.395 472 A HA 0.369 4.690 4.320 0.000 0.000 0.286 472 A C 0.568 178.169 177.584 0.029 0.000 1.193 472 A CA 0.369 52.427 52.037 0.035 0.000 0.852 472 A CB 0.096 19.121 19.000 0.042 0.000 1.118 472 A HN 0.306 nan 8.150 nan 0.000 0.524 473 S N 1.713 117.435 115.700 0.036 0.000 2.564 473 S HA 0.416 4.886 4.470 0.000 0.000 0.278 473 S C 1.352 175.985 174.600 0.056 0.000 1.333 473 S CA 0.334 58.565 58.200 0.051 0.000 1.048 473 S CB 0.362 63.608 63.200 0.077 0.000 0.900 473 S HN 1.090 nan 8.310 nan 0.000 0.505 474 T N 2.304 116.897 114.554 0.065 0.000 3.413 474 T HA 0.197 4.547 4.350 0.000 0.000 0.187 474 T C 1.572 176.331 174.700 0.098 0.000 0.961 474 T CA 0.071 62.210 62.100 0.066 0.000 1.085 474 T CB -0.644 68.229 68.868 0.007 0.000 1.345 474 T HN 0.621 nan 8.240 nan 0.000 0.326 475 K N 2.139 122.565 120.400 0.044 0.000 2.147 475 K HA 0.196 4.516 4.320 0.000 0.000 0.205 475 K C 2.458 179.085 176.600 0.045 0.000 1.049 475 K CA 1.359 57.663 56.287 0.028 0.000 0.936 475 K CB -0.660 31.838 32.500 -0.003 0.000 0.722 475 K HN 0.399 nan 8.250 nan 0.000 0.446 476 A N 1.020 123.879 122.820 0.065 0.000 1.972 476 A HA -0.168 4.152 4.320 0.000 0.000 0.219 476 A C 2.071 179.720 177.584 0.108 0.000 1.169 476 A CA 1.189 53.267 52.037 0.067 0.000 0.635 476 A CB -0.796 18.245 19.000 0.069 0.000 0.810 476 A HN 0.570 nan 8.150 nan 0.000 0.446 477 Y N 1.854 122.178 120.300 0.041 0.000 2.163 477 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 477 Y C 2.804 178.769 175.900 0.109 0.000 1.136 477 Y CA 2.487 60.633 58.100 0.077 0.000 1.147 477 Y CB -0.674 37.837 38.460 0.086 0.000 0.987 477 Y HN 0.416 nan 8.280 nan 0.000 0.509 478 T N -3.258 111.288 114.554 -0.014 0.000 2.904 478 T HA -0.099 4.251 4.350 0.000 0.000 0.267 478 T C 2.045 176.678 174.700 -0.110 0.000 1.059 478 T CA 1.352 63.362 62.100 -0.150 0.000 1.137 478 T CB -0.729 68.084 68.868 -0.091 0.000 0.879 478 T HN 0.266 nan 8.240 nan 0.000 0.467 479 S N 1.508 117.178 115.700 -0.050 0.000 2.406 479 S HA -0.046 4.424 4.470 0.000 0.000 0.228 479 S C 2.242 176.833 174.600 -0.016 0.000 1.020 479 S CA 0.778 58.956 58.200 -0.035 0.000 0.965 479 S CB -0.325 62.852 63.200 -0.038 0.000 0.798 479 S HN 0.600 nan 8.310 nan 0.000 0.488 480 Q N -0.046 119.744 119.800 -0.016 0.000 2.079 480 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 480 Q C 1.809 177.813 176.000 0.005 0.000 0.974 480 Q CA 1.381 57.179 55.803 -0.008 0.000 0.840 480 Q CB -0.268 28.465 28.738 -0.008 0.000 0.898 480 Q HN 0.610 nan 8.270 nan 0.000 0.430 481 F N 0.435 120.236 119.950 -0.250 0.000 2.046 481 F HA -0.282 4.245 4.527 0.000 0.000 0.297 481 F C 2.057 177.774 175.800 -0.138 0.000 1.123 481 F CA 0.957 58.801 58.000 -0.260 0.000 1.199 481 F CB 0.050 38.787 39.000 -0.439 0.000 0.972 481 F HN -0.154 nan 8.300 nan 0.000 0.474 482 V N -0.277 119.750 119.914 0.188 0.000 2.392 482 V HA -0.317 3.803 4.120 0.000 0.000 0.249 482 V C 2.334 178.486 176.094 0.098 0.000 1.059 482 V CA 2.068 64.432 62.300 0.108 0.000 1.051 482 V CB -0.827 31.003 31.823 0.011 0.000 0.658 482 V HN 0.354 nan 8.190 nan 0.000 0.455 483 S N -0.028 115.716 115.700 0.074 0.000 2.368 483 S HA -0.110 4.360 4.470 0.000 0.000 0.225 483 S C 1.877 176.549 174.600 0.120 0.000 1.030 483 S CA 1.494 59.740 58.200 0.078 0.000 0.999 483 S CB -0.315 62.916 63.200 0.052 0.000 0.844 483 S HN 0.483 nan 8.310 nan 0.000 0.459 484 L N 0.910 122.186 121.223 0.089 0.000 2.109 484 L HA -0.033 4.307 4.340 0.000 0.000 0.207 484 L C 2.272 179.206 176.870 0.107 0.000 1.086 484 L CA 0.603 55.494 54.840 0.085 0.000 0.760 484 L CB -0.559 41.467 42.059 -0.055 0.000 0.910 484 L HN 0.185 nan 8.230 nan 0.000 0.437 485 V N -0.265 119.706 119.914 0.095 0.000 2.343 485 V HA -0.326 3.795 4.120 0.000 0.000 0.247 485 V C 2.493 178.631 176.094 0.073 0.000 1.051 485 V CA 1.862 64.214 62.300 0.087 0.000 1.036 485 V CB -0.419 31.483 31.823 0.133 0.000 0.654 485 V HN 0.401 nan 8.190 nan 0.000 0.451 486 M N -1.126 118.532 119.600 0.095 0.000 2.117 486 M HA -0.173 4.308 4.480 0.000 0.000 0.262 486 M C 2.181 178.540 176.300 0.098 0.000 1.065 486 M CA 2.164 57.512 55.300 0.080 0.000 1.114 486 M CB -0.550 32.098 32.600 0.080 0.000 1.361 486 M HN 0.444 nan 8.290 nan 0.000 0.408 487 F N 1.255 121.227 119.950 0.037 0.000 2.091 487 F HA -0.269 4.258 4.527 0.000 0.000 0.299 487 F C 2.370 178.188 175.800 0.029 0.000 1.103 487 F CA 1.770 59.803 58.000 0.056 0.000 1.228 487 F CB -0.255 38.806 39.000 0.101 0.000 0.984 487 F HN 0.085 nan 8.300 nan 0.000 0.477 488 A N 0.899 123.570 122.820 -0.248 0.000 1.908 488 A HA -0.184 4.136 4.320 0.000 0.000 0.218 488 A C 2.243 179.686 177.584 -0.236 0.000 1.181 488 A CA 1.998 53.849 52.037 -0.310 0.000 0.627 488 A CB -1.258 17.669 19.000 -0.120 0.000 0.818 488 A HN 0.551 nan 8.150 nan 0.000 0.445 489 L N -1.352 119.795 121.223 -0.127 0.000 2.093 489 L HA -0.188 4.153 4.340 0.000 0.000 0.208 489 L C 2.877 179.689 176.870 -0.098 0.000 1.085 489 L CA 1.357 56.147 54.840 -0.084 0.000 0.755 489 L CB -0.453 41.588 42.059 -0.030 0.000 0.904 489 L HN 0.423 nan 8.230 nan 0.000 0.435 490 M N -1.274 118.258 119.600 -0.113 0.000 2.117 490 M HA -0.237 4.243 4.480 0.000 0.000 0.262 490 M C 2.349 178.561 176.300 -0.146 0.000 1.065 490 M CA 1.612 56.856 55.300 -0.094 0.000 1.114 490 M CB -0.247 32.327 32.600 -0.043 0.000 1.361 490 M HN 0.260 nan 8.290 nan 0.000 0.408 491 M N -0.273 119.154 119.600 -0.289 0.000 2.279 491 M HA -0.154 4.326 4.480 0.000 0.000 0.264 491 M C 2.046 178.257 176.300 -0.147 0.000 1.062 491 M CA 1.254 56.392 55.300 -0.270 0.000 1.099 491 M CB -1.130 31.204 32.600 -0.442 0.000 1.394 491 M HN 0.554 nan 8.290 nan 0.000 0.426 492 C N -0.933 118.291 119.300 -0.126 0.000 2.881 492 C HA 0.240 4.700 4.460 0.000 0.000 0.290 492 C C 1.333 176.290 174.990 -0.055 0.000 1.362 492 C CA -0.412 58.558 59.018 -0.080 0.000 1.757 492 C CB -1.489 26.206 27.740 -0.076 0.000 2.265 492 C HN 0.508 nan 8.230 nan 0.000 0.600 493 D N 0.493 120.863 120.400 -0.050 0.000 2.378 493 D HA -0.100 4.540 4.640 0.000 0.000 0.227 493 D C 0.916 177.205 176.300 -0.018 0.000 1.012 493 D CA 0.918 54.901 54.000 -0.029 0.000 0.905 493 D CB -0.492 40.295 40.800 -0.022 0.000 0.895 493 D HN 0.480 nan 8.370 nan 0.000 0.532 494 D N -0.444 119.944 120.400 -0.020 0.000 2.363 494 D HA 0.117 4.757 4.640 0.000 0.000 0.214 494 D C -0.272 176.020 176.300 -0.013 0.000 1.093 494 D CA -0.163 53.830 54.000 -0.012 0.000 0.837 494 D CB 0.189 40.984 40.800 -0.009 0.000 0.948 494 D HN 0.037 nan 8.370 nan 0.000 0.507 495 R N 0.598 121.087 120.500 -0.018 0.000 2.246 495 R HA 0.378 4.718 4.340 0.000 0.000 0.332 495 R C 1.187 177.477 176.300 -0.016 0.000 0.974 495 R CA -0.348 55.742 56.100 -0.017 0.000 0.837 495 R CB 1.435 31.722 30.300 -0.023 0.000 1.145 495 R HN 0.099 nan 8.270 nan 0.000 0.467 496 I N 1.078 121.641 120.570 -0.012 0.000 2.208 496 I HA -0.358 3.812 4.170 0.000 0.000 0.245 496 I C 2.174 178.282 176.117 -0.014 0.000 1.097 496 I CA 1.844 63.138 61.300 -0.011 0.000 1.363 496 I CB -0.200 37.796 38.000 -0.006 0.000 1.051 496 I HN 0.619 nan 8.210 nan 0.000 0.413 497 S N 0.157 115.849 115.700 -0.014 0.000 2.474 497 S HA -0.045 4.425 4.470 0.000 0.000 0.235 497 S C 1.718 176.307 174.600 -0.019 0.000 0.997 497 S CA 0.730 58.922 58.200 -0.014 0.000 0.949 497 S CB -0.089 63.104 63.200 -0.012 0.000 0.766 497 S HN 0.329 nan 8.310 nan 0.000 0.517 498 M N 0.623 120.208 119.600 -0.024 0.000 2.371 498 M HA 0.291 4.771 4.480 0.000 0.000 0.246 498 M C 1.429 177.706 176.300 -0.039 0.000 1.103 498 M CA 0.240 55.523 55.300 -0.030 0.000 1.010 498 M CB -0.409 32.171 32.600 -0.032 0.000 1.457 498 M HN 0.261 nan 8.290 nan 0.000 0.486 499 Q N 0.849 120.625 119.800 -0.040 0.000 2.119 499 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 499 Q C 1.762 177.708 176.000 -0.089 0.000 0.972 499 Q CA 1.257 57.026 55.803 -0.057 0.000 0.847 499 Q CB -0.130 28.584 28.738 -0.040 0.000 0.903 499 Q HN 0.416 nan 8.270 nan 0.000 0.433 500 E N 0.586 120.744 120.200 -0.071 0.000 2.077 500 E HA -0.172 4.179 4.350 0.000 0.000 0.193 500 E C 1.996 178.547 176.600 -0.081 0.000 0.989 500 E CA 0.834 57.184 56.400 -0.082 0.000 0.800 500 E CB -0.124 29.547 29.700 -0.048 0.000 0.746 500 E HN 0.118 nan 8.360 nan 0.000 0.452 501 R N 1.395 121.863 120.500 -0.054 0.000 2.091 501 R HA -0.060 4.281 4.340 0.000 0.000 0.238 501 R C 2.182 178.448 176.300 -0.057 0.000 1.136 501 R CA 1.523 57.599 56.100 -0.040 0.000 0.959 501 R CB -0.215 30.072 30.300 -0.022 0.000 0.856 501 R HN 0.042 nan 8.270 nan 0.000 0.437 502 R N 0.058 120.514 120.500 -0.073 0.000 2.096 502 R HA -0.110 4.230 4.340 0.000 0.000 0.235 502 R C 2.267 178.494 176.300 -0.121 0.000 1.127 502 R CA 1.627 57.682 56.100 -0.074 0.000 0.968 502 R CB -0.318 29.943 30.300 -0.065 0.000 0.861 502 R HN 0.265 nan 8.270 nan 0.000 0.440 503 K N 1.380 121.642 120.400 -0.230 0.000 2.062 503 K HA -0.162 4.158 4.320 0.000 0.000 0.205 503 K C 1.991 178.459 176.600 -0.219 0.000 1.051 503 K CA 1.205 57.222 56.287 -0.450 0.000 0.941 503 K CB 0.068 32.182 32.500 -0.643 0.000 0.719 503 K HN 0.104 nan 8.250 nan 0.000 0.440 504 E N 0.891 121.016 120.200 -0.125 0.000 2.049 504 E HA -0.235 4.115 4.350 0.000 0.000 0.198 504 E C 1.980 178.567 176.600 -0.022 0.000 1.007 504 E CA 1.851 58.219 56.400 -0.053 0.000 0.809 504 E CB -0.156 29.523 29.700 -0.034 0.000 0.749 504 E HN 0.390 nan 8.360 nan 0.000 0.450 505 I N 0.330 120.888 120.570 -0.019 0.000 2.179 505 I HA -0.312 3.859 4.170 0.000 0.000 0.242 505 I C 2.714 178.868 176.117 0.061 0.000 1.088 505 I CA 1.168 62.474 61.300 0.009 0.000 1.357 505 I CB -0.242 37.762 38.000 0.007 0.000 1.051 505 I HN 0.247 nan 8.210 nan 0.000 0.409 506 M N -0.022 119.634 119.600 0.093 0.000 2.229 506 M HA -0.173 4.308 4.480 0.000 0.000 0.264 506 M C 2.296 178.781 176.300 0.307 0.000 1.063 506 M CA 1.671 57.121 55.300 0.250 0.000 1.114 506 M CB -0.245 32.548 32.600 0.321 0.000 1.387 506 M HN 0.244 nan 8.290 nan 0.000 0.420 507 L N -0.673 120.661 121.223 0.184 0.000 2.141 507 L HA -0.091 4.250 4.340 0.000 0.000 0.209 507 L C 2.623 179.506 176.870 0.021 0.000 1.094 507 L CA 1.079 55.986 54.840 0.112 0.000 0.763 507 L CB -1.055 41.054 42.059 0.084 0.000 0.908 507 L HN 0.391 nan 8.230 nan 0.000 0.437 508 G N 0.071 108.884 108.800 0.021 0.000 2.402 508 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 508 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 508 G C 1.625 176.511 174.900 -0.024 0.000 1.162 508 G CA 0.373 45.462 45.100 -0.019 0.000 0.777 508 G HN 0.203 nan 8.290 nan 0.000 0.539 509 L N 0.131 121.377 121.223 0.038 0.000 2.042 509 L HA -0.090 4.250 4.340 0.000 0.000 0.210 509 L C 2.824 179.690 176.870 -0.006 0.000 1.076 509 L CA 1.630 56.515 54.840 0.076 0.000 0.749 509 L CB -0.330 41.863 42.059 0.224 0.000 0.893 509 L HN 0.235 nan 8.230 nan 0.000 0.432 510 K N 0.330 120.612 120.400 -0.195 0.000 2.032 510 K HA -0.217 4.103 4.320 0.000 0.000 0.209 510 K C 2.206 178.607 176.600 -0.331 0.000 1.048 510 K CA 1.537 57.412 56.287 -0.686 0.000 0.927 510 K CB 0.050 32.010 32.500 -0.901 0.000 0.712 510 K HN 0.036 nan 8.250 nan 0.000 0.441 511 R N 0.274 120.660 120.500 -0.190 0.000 2.276 511 R HA -0.005 4.336 4.340 0.000 0.000 0.203 511 R C 1.924 178.166 176.300 -0.097 0.000 1.017 511 R CA 0.246 56.272 56.100 -0.123 0.000 1.010 511 R CB -0.189 30.062 30.300 -0.082 0.000 0.900 511 R HN 0.168 nan 8.270 nan 0.000 0.469 512 L N 0.886 122.053 121.223 -0.093 0.000 2.046 512 L HA -0.037 4.303 4.340 0.000 0.000 0.208 512 L C -1.065 175.758 176.870 -0.078 0.000 1.077 512 L CA 1.932 56.721 54.840 -0.085 0.000 0.747 512 L CB -0.827 41.180 42.059 -0.086 0.000 0.896 512 L HN 0.056 nan 8.230 nan 0.000 0.432 513 P HA -0.143 nan 4.420 nan 0.000 0.215 513 P C 0.990 178.260 177.300 -0.051 0.000 1.157 513 P CA 1.629 64.697 63.100 -0.054 0.000 0.874 513 P CB -0.070 31.605 31.700 -0.042 0.000 0.790 514 D N -0.974 119.394 120.400 -0.053 0.000 2.144 514 D HA -0.081 4.559 4.640 0.000 0.000 0.200 514 D C 2.001 178.275 176.300 -0.044 0.000 0.978 514 D CA 0.944 54.918 54.000 -0.043 0.000 0.833 514 D CB -0.586 40.187 40.800 -0.045 0.000 0.961 514 D HN 0.195 nan 8.370 nan 0.000 0.470 515 L N 0.282 121.474 121.223 -0.053 0.000 2.156 515 L HA -0.035 4.305 4.340 0.000 0.000 0.208 515 L C 2.407 179.241 176.870 -0.060 0.000 1.095 515 L CA 0.456 55.266 54.840 -0.051 0.000 0.770 515 L CB -0.182 41.843 42.059 -0.056 0.000 0.914 515 L HN -0.000 nan 8.230 nan 0.000 0.439 516 I N -0.103 120.424 120.570 -0.072 0.000 2.315 516 I HA -0.266 3.905 4.170 0.000 0.000 0.248 516 I C 2.456 178.519 176.117 -0.090 0.000 1.117 516 I CA 1.230 62.477 61.300 -0.088 0.000 1.404 516 I CB -0.227 37.716 38.000 -0.095 0.000 1.071 516 I HN 0.185 nan 8.210 nan 0.000 0.419 517 K N 0.569 120.932 120.400 -0.062 0.000 2.103 517 K HA -0.268 4.052 4.320 0.000 0.000 0.207 517 K C 2.050 178.627 176.600 -0.037 0.000 1.048 517 K CA 1.731 57.994 56.287 -0.041 0.000 0.930 517 K CB -0.211 32.283 32.500 -0.010 0.000 0.716 517 K HN 0.358 nan 8.250 nan 0.000 0.444 518 E N 0.816 120.995 120.200 -0.035 0.000 2.072 518 E HA -0.152 4.198 4.350 0.000 0.000 0.191 518 E C 1.894 178.473 176.600 -0.034 0.000 0.985 518 E CA 0.888 57.273 56.400 -0.025 0.000 0.801 518 E CB 0.203 29.890 29.700 -0.022 0.000 0.750 518 E HN 0.027 nan 8.360 nan 0.000 0.452 519 V N 1.400 121.281 119.914 -0.055 0.000 2.343 519 V HA -0.263 3.857 4.120 0.000 0.000 0.247 519 V C 2.420 178.459 176.094 -0.093 0.000 1.051 519 V CA 1.491 63.753 62.300 -0.064 0.000 1.036 519 V CB -0.455 31.324 31.823 -0.073 0.000 0.654 519 V HN 0.355 nan 8.190 nan 0.000 0.451 520 L N 1.064 122.193 121.223 -0.156 0.000 2.265 520 L HA -0.141 4.199 4.340 0.000 0.000 0.215 520 L C 2.560 179.392 176.870 -0.063 0.000 1.117 520 L CA 1.591 56.269 54.840 -0.270 0.000 0.782 520 L CB -0.716 41.056 42.059 -0.479 0.000 0.914 520 L HN 0.557 nan 8.230 nan 0.000 0.441 521 S N 0.298 115.998 115.700 -0.000 0.000 2.515 521 S HA -0.143 4.327 4.470 0.000 0.000 0.231 521 S C 1.733 176.363 174.600 0.050 0.000 0.987 521 S CA 0.645 58.877 58.200 0.053 0.000 0.936 521 S CB -0.328 62.894 63.200 0.036 0.000 0.766 521 S HN 0.605 nan 8.310 nan 0.000 0.528 522 M N 0.008 119.625 119.600 0.028 0.000 2.568 522 M HA 0.315 4.795 4.480 0.000 0.000 0.226 522 M C 1.143 177.481 176.300 0.062 0.000 1.148 522 M CA 0.710 56.030 55.300 0.034 0.000 1.007 522 M CB -0.603 32.008 32.600 0.017 0.000 1.651 522 M HN 0.042 nan 8.290 nan 0.000 0.488 523 D N 2.365 122.834 120.400 0.114 0.000 2.157 523 D HA -0.253 4.387 4.640 0.000 0.000 0.191 523 D C 1.204 177.560 176.300 0.093 0.000 1.004 523 D CA 2.385 56.509 54.000 0.207 0.000 0.854 523 D CB 0.081 41.110 40.800 0.382 0.000 0.936 523 D HN 0.426 nan 8.370 nan 0.000 0.446 524 D N -0.364 120.068 120.400 0.053 0.000 2.144 524 D HA -0.130 4.510 4.640 0.000 0.000 0.200 524 D C 1.853 178.127 176.300 -0.043 0.000 0.978 524 D CA 0.792 54.782 54.000 -0.016 0.000 0.833 524 D CB -0.406 40.394 40.800 0.001 0.000 0.961 524 D HN 0.497 nan 8.370 nan 0.000 0.470 525 E N 0.045 120.239 120.200 -0.010 0.000 2.110 525 E HA -0.154 4.196 4.350 0.000 0.000 0.193 525 E C 1.773 178.364 176.600 -0.014 0.000 0.988 525 E CA 0.676 57.070 56.400 -0.010 0.000 0.804 525 E CB 0.137 29.841 29.700 0.007 0.000 0.745 525 E HN 0.114 nan 8.360 nan 0.000 0.458 526 I N 1.225 121.794 120.570 -0.001 0.000 2.406 526 I HA -0.194 3.976 4.170 0.000 0.000 0.249 526 I C 2.523 178.608 176.117 -0.054 0.000 1.122 526 I CA 0.943 62.260 61.300 0.028 0.000 1.431 526 I CB -1.375 36.702 38.000 0.128 0.000 1.087 526 I HN 0.283 nan 8.210 nan 0.000 0.424 527 Q N 1.936 121.571 119.800 -0.275 0.000 2.096 527 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 527 Q C 2.087 177.969 176.000 -0.198 0.000 0.982 527 Q CA 1.731 57.240 55.803 -0.489 0.000 0.850 527 Q CB -0.016 28.317 28.738 -0.675 0.000 0.901 527 Q HN 0.482 nan 8.270 nan 0.000 0.422 528 K N 0.082 120.410 120.400 -0.121 0.000 2.057 528 K HA -0.160 4.160 4.320 0.000 0.000 0.207 528 K C 2.203 178.789 176.600 -0.024 0.000 1.049 528 K CA 1.118 57.369 56.287 -0.060 0.000 0.931 528 K CB -0.231 32.247 32.500 -0.036 0.000 0.714 528 K HN 0.138 nan 8.250 nan 0.000 0.440 529 L N 1.051 122.267 121.223 -0.011 0.000 2.093 529 L HA -0.072 4.268 4.340 0.000 0.000 0.208 529 L C 2.189 179.078 176.870 0.032 0.000 1.085 529 L CA 1.543 56.394 54.840 0.018 0.000 0.755 529 L CB -0.490 41.586 42.059 0.027 0.000 0.904 529 L HN 0.090 nan 8.230 nan 0.000 0.435 530 A N -1.469 121.362 122.820 0.020 0.000 1.933 530 A HA -0.203 4.117 4.320 0.000 0.000 0.218 530 A C 2.286 179.892 177.584 0.036 0.000 1.175 530 A CA 2.194 54.252 52.037 0.034 0.000 0.628 530 A CB -1.226 17.793 19.000 0.033 0.000 0.814 530 A HN 0.489 nan 8.150 nan 0.000 0.444 531 T N 0.063 114.609 114.554 -0.013 0.000 2.759 531 T HA -0.162 4.188 4.350 0.000 0.000 0.269 531 T C 1.633 176.431 174.700 0.164 0.000 1.042 531 T CA 1.855 63.971 62.100 0.027 0.000 1.140 531 T CB -0.277 68.574 68.868 -0.027 0.000 0.864 531 T HN 0.697 nan 8.240 nan 0.000 0.455 532 E N 0.034 120.296 120.200 0.102 0.000 2.347 532 E HA 0.086 4.436 4.350 0.000 0.000 0.196 532 E C 1.675 178.336 176.600 0.101 0.000 1.008 532 E CA 0.540 56.998 56.400 0.098 0.000 0.852 532 E CB 0.061 29.797 29.700 0.060 0.000 0.783 532 E HN 0.422 nan 8.360 nan 0.000 0.505 533 L N -0.453 120.842 121.223 0.120 0.000 2.672 533 L HA 0.064 4.404 4.340 0.000 0.000 0.236 533 L C 1.650 178.573 176.870 0.089 0.000 1.092 533 L CA -0.143 54.751 54.840 0.090 0.000 0.887 533 L CB 0.193 42.300 42.059 0.079 0.000 1.168 533 L HN 0.237 nan 8.230 nan 0.000 0.502 534 Y N -1.791 118.454 120.300 -0.092 0.000 2.616 534 Y HA -0.061 4.489 4.550 0.000 0.000 0.296 534 Y C 1.819 177.606 175.900 -0.189 0.000 1.154 534 Y CA 0.743 58.753 58.100 -0.151 0.000 1.325 534 Y CB -1.117 37.213 38.460 -0.215 0.000 1.007 534 Y HN 0.190 nan 8.280 nan 0.000 0.542 535 H N -0.323 118.488 119.070 -0.431 0.000 2.548 535 H HA 0.122 4.678 4.556 0.000 0.000 0.265 535 H C 0.641 175.890 175.328 -0.131 0.000 0.969 535 H CA -0.017 55.820 56.048 -0.353 0.000 1.155 535 H CB 0.287 29.829 29.762 -0.366 0.000 1.394 535 H HN 0.253 nan 8.280 nan 0.000 0.570 536 Q N 0.644 120.463 119.800 0.030 0.000 2.368 536 Q HA 0.088 4.428 4.340 0.000 0.000 0.237 536 Q C 0.700 176.737 176.000 0.061 0.000 0.987 536 Q CA 0.260 56.090 55.803 0.046 0.000 0.896 536 Q CB 1.275 30.039 28.738 0.043 0.000 1.241 536 Q HN 0.395 nan 8.270 nan 0.000 0.485 537 K N -0.106 120.334 120.400 0.066 0.000 2.335 537 K HA 0.182 4.502 4.320 0.000 0.000 0.195 537 K C 0.191 176.859 176.600 0.112 0.000 1.058 537 K CA 0.311 56.653 56.287 0.093 0.000 0.988 537 K CB 0.718 33.269 32.500 0.085 0.000 0.880 537 K HN 0.315 nan 8.250 nan 0.000 0.513 538 S N 0.375 116.118 115.700 0.071 0.000 2.599 538 S HA 0.508 4.978 4.470 0.000 0.000 0.294 538 S C -1.467 173.144 174.600 0.018 0.000 1.094 538 S CA -0.783 57.438 58.200 0.035 0.000 0.931 538 S CB 2.818 66.001 63.200 -0.028 0.000 1.093 538 S HN -0.031 nan 8.310 nan 0.000 0.488 539 V N 2.960 122.872 119.914 -0.002 0.000 2.891 539 V HA 0.538 4.658 4.120 0.000 0.000 0.304 539 V C -1.985 174.098 176.094 -0.018 0.000 1.171 539 V CA -0.713 61.588 62.300 0.001 0.000 0.943 539 V CB 1.539 33.377 31.823 0.026 0.000 1.037 539 V HN 0.812 nan 8.190 nan 0.000 0.427 540 L N 7.120 128.335 121.223 -0.014 0.000 2.282 540 L HA 0.623 4.963 4.340 0.000 0.000 0.288 540 L C -0.544 176.333 176.870 0.012 0.000 1.033 540 L CA -0.454 54.379 54.840 -0.011 0.000 0.807 540 L CB 1.575 43.626 42.059 -0.013 0.000 1.209 540 L HN 0.494 nan 8.230 nan 0.000 0.423 541 I N 4.225 124.809 120.570 0.022 0.000 2.355 541 I HA 0.417 4.587 4.170 0.000 0.000 0.288 541 I C -0.364 175.786 176.117 0.055 0.000 0.999 541 I CA -0.248 61.073 61.300 0.035 0.000 1.163 541 I CB 1.425 39.444 38.000 0.030 0.000 1.316 541 I HN 0.550 nan 8.210 nan 0.000 0.454 542 M N 5.325 124.960 119.600 0.058 0.000 2.311 542 M HA 0.766 5.247 4.480 0.000 0.000 0.325 542 M C 0.037 176.393 176.300 0.094 0.000 1.061 542 M CA -0.387 54.957 55.300 0.073 0.000 0.957 542 M CB 2.407 35.033 32.600 0.044 0.000 1.646 542 M HN 0.710 nan 8.290 nan 0.000 0.434 543 G N 1.936 110.818 108.800 0.135 0.000 2.623 543 G HA2 0.807 4.767 3.960 0.000 0.000 0.290 543 G HA3 0.807 4.767 3.960 0.000 0.000 0.290 543 G C -1.896 173.104 174.900 0.165 0.000 1.437 543 G CA -0.956 44.243 45.100 0.164 0.000 0.798 543 G HN 0.825 nan 8.290 nan 0.000 0.488 544 R N -0.805 119.789 120.500 0.158 0.000 2.855 544 R HA 0.851 5.191 4.340 0.000 0.000 0.266 544 R C 0.739 177.124 176.300 0.143 0.000 1.034 544 R CA -0.061 56.097 56.100 0.098 0.000 0.944 544 R CB 1.220 31.532 30.300 0.021 0.000 1.219 544 R HN 2.248 nan 8.270 nan 0.000 0.474 545 G N 0.684 109.517 108.800 0.055 0.000 2.583 545 G HA2 -0.413 3.547 3.960 0.000 0.000 0.292 545 G HA3 -0.413 3.547 3.960 0.000 0.000 0.292 545 G C 0.304 175.229 174.900 0.042 0.000 1.203 545 G CA 0.710 45.808 45.100 -0.004 0.000 0.987 545 G HN 0.685 nan 8.290 nan 0.000 0.554 546 Y N 0.895 121.240 120.300 0.075 0.000 2.241 546 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 546 Y C 2.797 178.544 175.900 -0.255 0.000 1.166 546 Y CA 2.204 60.280 58.100 -0.040 0.000 1.203 546 Y CB -0.214 38.259 38.460 0.022 0.000 0.977 546 Y HN 0.542 nan 8.280 nan 0.000 0.529 547 H N -2.228 117.005 119.070 0.271 0.000 2.526 547 H HA -0.040 4.516 4.556 0.000 0.000 0.274 547 H C 1.440 176.889 175.328 0.202 0.000 0.999 547 H CA 0.189 56.362 56.048 0.208 0.000 1.157 547 H CB -0.125 29.740 29.762 0.172 0.000 1.407 547 H HN 0.364 nan 8.280 nan 0.000 0.568 548 Y N 2.137 122.466 120.300 0.049 0.000 2.114 548 Y HA -0.198 4.352 4.550 0.001 0.000 0.284 548 Y C 2.488 178.375 175.900 -0.023 0.000 1.143 548 Y CA 1.315 59.425 58.100 0.017 0.000 1.135 548 Y CB -0.566 37.891 38.460 -0.005 0.000 0.980 548 Y HN 0.147 nan 8.280 nan 0.000 0.499 549 A N -0.516 122.211 122.820 -0.155 0.000 1.917 549 A HA -0.244 4.077 4.320 0.000 0.000 0.219 549 A C 2.254 179.724 177.584 -0.191 0.000 1.182 549 A CA 2.629 54.510 52.037 -0.262 0.000 0.633 549 A CB -1.414 17.529 19.000 -0.094 0.000 0.819 549 A HN 0.543 nan 8.150 nan 0.000 0.448 550 T N -0.657 113.887 114.554 -0.017 0.000 2.720 550 T HA -0.220 4.130 4.350 0.000 0.000 0.268 550 T C 1.897 176.584 174.700 -0.023 0.000 1.037 550 T CA 1.632 63.763 62.100 0.052 0.000 1.144 550 T CB -0.801 68.226 68.868 0.264 0.000 0.864 550 T HN 0.600 nan 8.240 nan 0.000 0.444 551 C N 0.922 120.220 119.300 -0.003 0.000 2.446 551 C HA 0.110 4.570 4.460 0.000 0.000 0.277 551 C C 2.734 177.649 174.990 -0.124 0.000 1.275 551 C CA 0.220 59.232 59.018 -0.010 0.000 1.727 551 C CB -1.416 26.376 27.740 0.087 0.000 2.010 551 C HN 0.511 nan 8.230 nan 0.000 0.486 552 L N 0.701 121.741 121.223 -0.304 0.000 2.056 552 L HA -0.121 4.219 4.340 0.000 0.000 0.207 552 L C 2.715 179.260 176.870 -0.542 0.000 1.078 552 L CA 1.601 56.162 54.840 -0.465 0.000 0.749 552 L CB -0.661 40.933 42.059 -0.776 0.000 0.901 552 L HN 0.291 nan 8.230 nan 0.000 0.433 553 E N 0.661 120.505 120.200 -0.594 0.000 2.072 553 E HA -0.126 4.224 4.350 0.000 0.000 0.190 553 E C 2.114 178.607 176.600 -0.179 0.000 0.982 553 E CA 1.439 57.607 56.400 -0.387 0.000 0.803 553 E CB -0.403 28.991 29.700 -0.510 0.000 0.755 553 E HN 0.277 nan 8.360 nan 0.000 0.453 554 G N 0.438 109.158 108.800 -0.133 0.000 2.418 554 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 554 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 554 G C 1.732 176.621 174.900 -0.018 0.000 1.158 554 G CA 1.216 46.286 45.100 -0.051 0.000 0.771 554 G HN 0.456 nan 8.290 nan 0.000 0.545 555 A N 0.506 123.310 122.820 -0.026 0.000 1.908 555 A HA -0.010 4.310 4.320 0.000 0.000 0.218 555 A C 2.365 179.977 177.584 0.047 0.000 1.181 555 A CA 1.815 53.861 52.037 0.016 0.000 0.627 555 A CB -0.489 18.517 19.000 0.010 0.000 0.818 555 A HN 0.485 nan 8.150 nan 0.000 0.445 556 L N -0.557 120.695 121.223 0.049 0.000 2.046 556 L HA -0.079 4.261 4.340 0.000 0.000 0.208 556 L C 2.178 179.091 176.870 0.073 0.000 1.077 556 L CA 2.552 57.448 54.840 0.094 0.000 0.747 556 L CB -0.626 41.535 42.059 0.170 0.000 0.896 556 L HN 0.307 nan 8.230 nan 0.000 0.432 557 K N -0.347 120.079 120.400 0.043 0.000 2.057 557 K HA -0.079 4.241 4.320 0.000 0.000 0.207 557 K C 1.995 178.628 176.600 0.055 0.000 1.049 557 K CA 1.823 58.134 56.287 0.039 0.000 0.931 557 K CB -0.275 32.234 32.500 0.014 0.000 0.714 557 K HN 0.411 nan 8.250 nan 0.000 0.440 558 I N 0.488 121.092 120.570 0.056 0.000 2.252 558 I HA -0.286 3.884 4.170 0.000 0.000 0.245 558 I C 2.053 178.224 176.117 0.091 0.000 1.102 558 I CA 1.188 62.527 61.300 0.065 0.000 1.385 558 I CB -0.166 37.872 38.000 0.063 0.000 1.064 558 I HN 0.127 nan 8.210 nan 0.000 0.414 559 K N 0.554 121.020 120.400 0.110 0.000 2.032 559 K HA -0.264 4.056 4.320 0.000 0.000 0.209 559 K C 2.085 178.795 176.600 0.182 0.000 1.048 559 K CA 1.758 58.132 56.287 0.145 0.000 0.927 559 K CB -0.231 32.344 32.500 0.125 0.000 0.712 559 K HN 0.308 nan 8.250 nan 0.000 0.441 560 E N 0.617 120.901 120.200 0.140 0.000 2.058 560 E HA -0.192 4.158 4.350 0.000 0.000 0.194 560 E C 1.863 178.602 176.600 0.232 0.000 0.997 560 E CA 1.690 58.182 56.400 0.153 0.000 0.801 560 E CB 0.067 29.826 29.700 0.099 0.000 0.746 560 E HN 0.469 nan 8.360 nan 0.000 0.450 561 I N -3.449 117.192 120.570 0.119 0.000 4.288 561 I HA 0.202 4.372 4.170 0.000 0.000 0.331 561 I C 1.871 177.791 176.117 -0.329 0.000 1.322 561 I CA 0.568 61.869 61.300 0.001 0.000 1.149 561 I CB 0.620 38.630 38.000 0.018 0.000 1.112 561 I HN -0.045 nan 8.210 nan 0.000 0.403 562 T N -2.929 111.480 114.554 -0.242 0.000 2.990 562 T HA 0.095 4.445 4.350 0.000 0.000 0.249 562 T C 0.858 175.391 174.700 -0.278 0.000 1.039 562 T CA 0.497 62.447 62.100 -0.249 0.000 1.036 562 T CB -0.225 68.631 68.868 -0.021 0.000 0.994 562 T HN 0.363 nan 8.240 nan 0.000 0.489 563 Y N -0.643 119.681 120.300 0.040 0.000 4.753 563 Y HA -0.206 4.344 4.550 0.000 0.000 0.232 563 Y C 0.395 176.340 175.900 0.076 0.000 1.029 563 Y CA -0.120 57.988 58.100 0.014 0.000 1.996 563 Y CB -3.034 35.376 38.460 -0.083 0.000 1.602 563 Y HN 0.525 nan 8.280 nan 0.000 0.621 564 M N 0.977 120.695 119.600 0.197 0.000 2.242 564 M HA 0.176 4.656 4.480 0.000 0.000 0.344 564 M C 0.877 177.304 176.300 0.211 0.000 1.140 564 M CA -0.061 55.346 55.300 0.177 0.000 1.160 564 M CB 0.502 33.181 32.600 0.132 0.000 1.491 564 M HN 0.361 nan 8.290 nan 0.000 0.459 565 H N 3.399 122.517 119.070 0.081 0.000 3.092 565 H HA 0.248 4.804 4.556 0.000 0.000 0.263 565 H C -0.745 174.618 175.328 0.059 0.000 1.611 565 H CA -0.712 55.376 56.048 0.067 0.000 1.457 565 H CB 0.142 29.938 29.762 0.057 0.000 1.731 565 H HN 0.683 nan 8.280 nan 0.000 0.532 566 S N 3.384 119.195 115.700 0.185 0.000 2.508 566 S HA 0.246 4.716 4.470 0.000 0.000 0.284 566 S C -0.185 174.457 174.600 0.070 0.000 1.192 566 S CA -1.008 57.237 58.200 0.075 0.000 1.070 566 S CB 2.527 65.773 63.200 0.077 0.000 1.004 566 S HN 0.782 nan 8.310 nan 0.000 0.493 567 E N 1.674 121.874 120.200 -0.000 0.000 2.263 567 E HA 0.503 4.853 4.350 0.000 0.000 0.268 567 E C -0.236 176.379 176.600 0.025 0.000 0.884 567 E CA -0.868 55.541 56.400 0.015 0.000 0.766 567 E CB 1.425 31.099 29.700 -0.044 0.000 1.196 567 E HN 0.871 nan 8.360 nan 0.000 0.416 568 G N 4.772 113.597 108.800 0.042 0.000 2.364 568 G HA2 0.411 4.371 3.960 0.000 0.000 0.267 568 G HA3 0.411 4.371 3.960 0.000 0.000 0.267 568 G C -0.301 174.669 174.900 0.116 0.000 1.233 568 G CA -0.340 44.794 45.100 0.057 0.000 0.885 568 G HN 0.414 nan 8.290 nan 0.000 0.490 569 I N 3.054 123.699 120.570 0.124 0.000 2.389 569 I HA 0.220 4.390 4.170 0.000 0.000 0.288 569 I C 0.329 176.533 176.117 0.145 0.000 0.999 569 I CA -1.054 60.320 61.300 0.124 0.000 1.129 569 I CB 1.631 39.669 38.000 0.064 0.000 1.288 569 I HN 0.328 nan 8.210 nan 0.000 0.444 570 L N 5.429 126.717 121.223 0.108 0.000 2.534 570 L HA 0.048 4.388 4.340 0.000 0.000 0.271 570 L C 1.463 178.307 176.870 -0.044 0.000 1.178 570 L CA 0.146 54.925 54.840 -0.102 0.000 0.907 570 L CB 1.374 43.216 42.059 -0.363 0.000 1.164 570 L HN 0.848 nan 8.230 nan 0.000 0.482 571 A N 4.251 127.057 122.820 -0.024 0.000 1.969 571 A HA -0.072 4.248 4.320 0.000 0.000 0.218 571 A C 1.938 179.516 177.584 -0.010 0.000 1.169 571 A CA 1.338 53.376 52.037 0.001 0.000 0.635 571 A CB -0.616 18.395 19.000 0.017 0.000 0.810 571 A HN 0.939 nan 8.150 nan 0.000 0.445 572 G N -0.829 107.955 108.800 -0.026 0.000 2.498 572 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 572 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 572 G C 1.257 176.204 174.900 0.078 0.000 1.119 572 G CA 0.778 45.881 45.100 0.005 0.000 0.766 572 G HN 0.483 nan 8.290 nan 0.000 0.552 573 E N -0.072 120.167 120.200 0.065 0.000 2.442 573 E HA 0.144 4.494 4.350 0.000 0.000 0.195 573 E C 2.446 179.108 176.600 0.103 0.000 1.030 573 E CA -0.308 56.188 56.400 0.159 0.000 0.869 573 E CB 0.026 29.767 29.700 0.068 0.000 0.857 573 E HN 0.398 nan 8.360 nan 0.000 0.505 574 L N 0.811 122.049 121.223 0.024 0.000 2.010 574 L HA -0.275 4.065 4.340 0.000 0.000 0.219 574 L C 2.030 178.865 176.870 -0.058 0.000 1.077 574 L CA 1.687 56.519 54.840 -0.012 0.000 0.773 574 L CB -0.175 41.869 42.059 -0.026 0.000 0.892 574 L HN 0.043 nan 8.230 nan 0.000 0.436 575 K N -1.383 118.922 120.400 -0.158 0.000 2.525 575 K HA -0.058 4.262 4.320 0.000 0.000 0.192 575 K C 0.925 177.317 176.600 -0.347 0.000 1.029 575 K CA 0.232 56.366 56.287 -0.254 0.000 1.029 575 K CB 0.038 32.352 32.500 -0.309 0.000 0.814 575 K HN 0.414 nan 8.250 nan 0.000 0.503 576 H N -1.144 117.920 119.070 -0.010 0.000 2.537 576 H HA 0.192 4.748 4.556 0.000 0.000 0.295 576 H C 1.118 176.444 175.328 -0.003 0.000 1.054 576 H CA 0.746 56.790 56.048 -0.008 0.000 1.156 576 H CB 0.989 30.744 29.762 -0.011 0.000 1.468 576 H HN 0.450 nan 8.280 nan 0.000 0.551 577 G N 0.922 109.751 108.800 0.047 0.000 3.753 577 G HA2 -0.201 3.759 3.960 0.000 0.000 0.196 577 G HA3 -0.201 3.759 3.960 0.000 0.000 0.196 577 G C -1.322 173.591 174.900 0.021 0.000 1.538 577 G CA -0.333 44.789 45.100 0.037 0.000 1.040 577 G HN 0.187 nan 8.290 nan 0.000 0.427 578 P HA 0.038 nan 4.420 nan 0.000 0.220 578 P C 1.937 179.238 177.300 0.002 0.000 1.144 578 P CA 0.878 63.987 63.100 0.016 0.000 0.800 578 P CB -0.026 31.688 31.700 0.023 0.000 0.772 579 L N -0.360 120.859 121.223 -0.007 0.000 2.191 579 L HA -0.083 4.258 4.340 0.000 0.000 0.212 579 L C 2.134 178.997 176.870 -0.011 0.000 1.103 579 L CA 1.548 56.379 54.840 -0.015 0.000 0.769 579 L CB -1.326 40.715 42.059 -0.030 0.000 0.908 579 L HN -0.099 nan 8.230 nan 0.000 0.438 580 A N -0.679 122.137 122.820 -0.007 0.000 2.024 580 A HA -0.183 4.137 4.320 0.000 0.000 0.220 580 A C 2.179 179.762 177.584 -0.002 0.000 1.164 580 A CA 1.808 53.843 52.037 -0.003 0.000 0.643 580 A CB -0.801 18.200 19.000 0.002 0.000 0.806 580 A HN 0.504 nan 8.150 nan 0.000 0.451 581 L N -0.312 120.909 121.223 -0.002 0.000 2.376 581 L HA -0.016 4.324 4.340 0.000 0.000 0.219 581 L C 0.233 177.099 176.870 -0.006 0.000 1.133 581 L CA 0.079 54.916 54.840 -0.004 0.000 0.816 581 L CB -0.384 41.669 42.059 -0.010 0.000 0.933 581 L HN 0.108 nan 8.230 nan 0.000 0.449 582 V N 1.906 121.816 119.914 -0.007 0.000 2.455 582 V HA 0.114 4.234 4.120 0.000 0.000 0.273 582 V C -0.253 175.838 176.094 -0.006 0.000 1.045 582 V CA -0.166 62.130 62.300 -0.007 0.000 0.976 582 V CB 0.853 32.671 31.823 -0.009 0.000 0.993 582 V HN 0.359 nan 8.190 nan 0.000 0.475 583 D N 3.169 123.566 120.400 -0.004 0.000 2.812 583 D HA 0.245 4.886 4.640 0.000 0.000 0.318 583 D C 0.666 176.965 176.300 -0.002 0.000 1.234 583 D CA -0.682 53.316 54.000 -0.003 0.000 0.989 583 D CB 0.846 41.645 40.800 -0.002 0.000 1.442 583 D HN 0.324 nan 8.370 nan 0.000 0.537 584 K N -0.432 119.968 120.400 -0.001 0.000 2.362 584 K HA 0.043 4.363 4.320 0.000 0.000 0.200 584 K C 1.154 177.755 176.600 0.002 0.000 1.046 584 K CA 1.040 57.327 56.287 0.000 0.000 0.952 584 K CB -0.291 32.208 32.500 -0.000 0.000 0.753 584 K HN 0.383 nan 8.250 nan 0.000 0.466 585 L N 0.174 121.398 121.223 0.002 0.000 2.554 585 L HA 0.229 4.569 4.340 0.000 0.000 0.225 585 L C 0.717 177.590 176.870 0.005 0.000 1.104 585 L CA -0.489 54.353 54.840 0.004 0.000 0.866 585 L CB 0.162 42.223 42.059 0.003 0.000 1.047 585 L HN 0.229 nan 8.230 nan 0.000 0.468 586 M N 2.182 121.784 119.600 0.003 0.000 2.108 586 M HA 0.338 4.818 4.480 0.000 0.000 0.347 586 M C -2.428 173.874 176.300 0.004 0.000 1.326 586 M CA -2.477 52.824 55.300 0.001 0.000 1.126 586 M CB 0.280 32.877 32.600 -0.004 0.000 1.606 586 M HN -0.288 nan 8.290 nan 0.000 0.462 587 P HA 0.169 nan 4.420 nan 0.000 0.268 587 P C -1.272 176.034 177.300 0.008 0.000 1.204 587 P CA -0.192 62.916 63.100 0.013 0.000 0.768 587 P CB 0.510 32.222 31.700 0.021 0.000 0.842 588 V N 5.173 125.093 119.914 0.010 0.000 2.588 588 V HA 0.407 4.527 4.120 0.000 0.000 0.304 588 V C 0.079 176.183 176.094 0.015 0.000 1.042 588 V CA -0.501 61.805 62.300 0.010 0.000 0.877 588 V CB 1.892 33.718 31.823 0.005 0.000 0.996 588 V HN 0.364 nan 8.190 nan 0.000 0.425 589 I N 5.350 125.931 120.570 0.019 0.000 2.362 589 I HA 0.474 4.644 4.170 0.000 0.000 0.289 589 I C -0.184 175.948 176.117 0.025 0.000 0.994 589 I CA -0.224 61.090 61.300 0.023 0.000 1.158 589 I CB 1.449 39.467 38.000 0.029 0.000 1.315 589 I HN 0.373 nan 8.210 nan 0.000 0.451 590 M N 7.027 126.639 119.600 0.020 0.000 2.336 590 M HA 0.549 5.029 4.480 0.000 0.000 0.342 590 M C -0.658 175.653 176.300 0.019 0.000 1.128 590 M CA -0.535 54.777 55.300 0.020 0.000 1.016 590 M CB 2.177 34.780 32.600 0.005 0.000 1.665 590 M HN 0.401 nan 8.290 nan 0.000 0.445 591 I N 4.303 124.892 120.570 0.031 0.000 2.354 591 I HA 0.509 4.679 4.170 0.000 0.000 0.292 591 I C -0.525 175.595 176.117 0.005 0.000 0.989 591 I CA -0.497 60.810 61.300 0.012 0.000 1.188 591 I CB 1.407 39.431 38.000 0.039 0.000 1.342 591 I HN 0.586 nan 8.210 nan 0.000 0.457 592 I N 6.679 127.239 120.570 -0.018 0.000 2.468 592 I HA 0.417 4.587 4.170 0.000 0.000 0.285 592 I C -0.602 175.537 176.117 0.037 0.000 1.039 592 I CA -0.470 60.838 61.300 0.013 0.000 1.074 592 I CB 1.757 39.756 38.000 -0.001 0.000 1.228 592 I HN 0.415 nan 8.210 nan 0.000 0.436 593 M N 4.543 124.189 119.600 0.077 0.000 2.724 593 M HA 0.477 4.957 4.480 0.000 0.000 0.310 593 M C -0.123 176.318 176.300 0.236 0.000 1.217 593 M CA -0.761 54.594 55.300 0.092 0.000 0.894 593 M CB 2.051 34.624 32.600 -0.046 0.000 1.719 593 M HN 0.405 nan 8.290 nan 0.000 0.479 594 R N 1.659 122.252 120.500 0.155 0.000 3.235 594 R HA 0.188 4.528 4.340 0.000 0.000 0.232 594 R C -0.775 175.572 176.300 0.079 0.000 1.475 594 R CA -0.230 55.895 56.100 0.042 0.000 1.405 594 R CB -0.364 29.884 30.300 -0.086 0.000 1.266 594 R HN 0.580 nan 8.270 nan 0.000 0.650 595 D N -2.526 117.962 120.400 0.146 0.000 2.784 595 D HA 0.074 4.714 4.640 0.000 0.000 0.256 595 D C 0.720 177.106 176.300 0.144 0.000 1.129 595 D CA -0.701 53.402 54.000 0.171 0.000 1.102 595 D CB 0.329 41.327 40.800 0.329 0.000 1.330 595 D HN 0.090 nan 8.370 nan 0.000 0.626 596 H N -1.258 117.917 119.070 0.175 0.000 2.559 596 H HA 0.012 4.568 4.556 0.000 0.000 0.273 596 H C 1.009 176.418 175.328 0.134 0.000 1.000 596 H CA 1.596 57.724 56.048 0.133 0.000 1.195 596 H CB 0.064 29.887 29.762 0.102 0.000 1.368 596 H HN 0.569 nan 8.280 nan 0.000 0.592 597 T N -2.684 112.026 114.554 0.259 0.000 3.169 597 T HA -0.100 4.250 4.350 0.000 0.000 0.250 597 T C 1.694 176.498 174.700 0.174 0.000 1.111 597 T CA -0.274 61.934 62.100 0.181 0.000 1.010 597 T CB -0.597 68.363 68.868 0.152 0.000 0.984 597 T HN 0.310 nan 8.240 nan 0.000 0.537 598 Y N 2.343 122.685 120.300 0.070 0.000 2.097 598 Y HA -0.056 4.494 4.550 0.000 0.000 0.282 598 Y C 2.663 178.582 175.900 0.032 0.000 1.152 598 Y CA 1.676 59.803 58.100 0.045 0.000 1.136 598 Y CB -0.723 37.753 38.460 0.026 0.000 0.975 598 Y HN 0.327 nan 8.280 nan 0.000 0.498 599 A N 0.279 123.159 122.820 0.100 0.000 1.902 599 A HA -0.209 4.111 4.320 0.000 0.000 0.217 599 A C 2.158 179.709 177.584 -0.054 0.000 1.181 599 A CA 2.051 54.086 52.037 -0.003 0.000 0.623 599 A CB -0.566 18.482 19.000 0.081 0.000 0.818 599 A HN 0.562 nan 8.150 nan 0.000 0.443 600 K N -0.938 119.456 120.400 -0.010 0.000 2.097 600 K HA -0.091 4.229 4.320 0.000 0.000 0.205 600 K C 2.020 178.594 176.600 -0.043 0.000 1.050 600 K CA 1.264 57.541 56.287 -0.016 0.000 0.938 600 K CB -0.410 32.098 32.500 0.013 0.000 0.718 600 K HN 0.554 nan 8.250 nan 0.000 0.442 601 C N 1.255 120.521 119.300 -0.057 0.000 2.429 601 C HA -0.066 4.395 4.460 0.000 0.000 0.277 601 C C 2.649 177.552 174.990 -0.145 0.000 1.262 601 C CA 0.479 59.449 59.018 -0.080 0.000 1.733 601 C CB -0.561 27.140 27.740 -0.064 0.000 2.010 601 C HN 0.473 nan 8.230 nan 0.000 0.483 602 Q N 1.078 120.725 119.800 -0.255 0.000 2.135 602 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 602 Q C 1.909 177.831 176.000 -0.131 0.000 0.981 602 Q CA 1.389 57.043 55.803 -0.248 0.000 0.856 602 Q CB -0.543 27.985 28.738 -0.349 0.000 0.902 602 Q HN 0.689 nan 8.270 nan 0.000 0.425 603 N N 0.893 119.534 118.700 -0.098 0.000 2.084 603 N HA -0.138 4.602 4.740 0.000 0.000 0.190 603 N C 1.713 177.191 175.510 -0.054 0.000 1.030 603 N CA 1.494 54.507 53.050 -0.062 0.000 0.849 603 N CB -0.520 37.941 38.487 -0.044 0.000 1.012 603 N HN 0.247 nan 8.380 nan 0.000 0.423 604 A N 1.148 123.937 122.820 -0.052 0.000 1.892 604 A HA -0.137 4.183 4.320 0.000 0.000 0.218 604 A C 2.228 179.788 177.584 -0.039 0.000 1.188 604 A CA 1.248 53.261 52.037 -0.040 0.000 0.631 604 A CB -0.866 18.117 19.000 -0.028 0.000 0.822 604 A HN 0.250 nan 8.150 nan 0.000 0.447 605 L N -0.157 121.036 121.223 -0.050 0.000 1.989 605 L HA -0.230 4.110 4.340 0.000 0.000 0.211 605 L C 2.503 179.350 176.870 -0.039 0.000 1.071 605 L CA 2.548 57.362 54.840 -0.044 0.000 0.749 605 L CB -0.997 41.026 42.059 -0.061 0.000 0.890 605 L HN 0.536 nan 8.230 nan 0.000 0.431 606 Q N -1.186 118.587 119.800 -0.045 0.000 2.112 606 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 606 Q C 2.255 178.237 176.000 -0.030 0.000 0.987 606 Q CA 1.896 57.677 55.803 -0.036 0.000 0.858 606 Q CB -0.228 28.487 28.738 -0.038 0.000 0.905 606 Q HN 0.560 nan 8.270 nan 0.000 0.420 607 Q N -0.235 119.545 119.800 -0.033 0.000 2.119 607 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 607 Q C 2.282 178.267 176.000 -0.026 0.000 0.972 607 Q CA 1.015 56.799 55.803 -0.031 0.000 0.847 607 Q CB -0.176 28.539 28.738 -0.038 0.000 0.903 607 Q HN 0.279 nan 8.270 nan 0.000 0.433 608 V N 0.326 120.226 119.914 -0.024 0.000 2.295 608 V HA -0.218 3.902 4.120 0.000 0.000 0.246 608 V C 2.472 178.557 176.094 -0.015 0.000 1.049 608 V CA 1.467 63.757 62.300 -0.017 0.000 1.024 608 V CB -0.616 31.198 31.823 -0.014 0.000 0.648 608 V HN 0.098 nan 8.190 nan 0.000 0.447 609 V N 0.271 120.175 119.914 -0.016 0.000 2.427 609 V HA -0.203 3.918 4.120 0.000 0.000 0.248 609 V C 2.674 178.760 176.094 -0.013 0.000 1.051 609 V CA 1.771 64.063 62.300 -0.013 0.000 1.048 609 V CB -1.098 30.716 31.823 -0.014 0.000 0.666 609 V HN 0.558 nan 8.190 nan 0.000 0.456 610 A N -0.225 122.586 122.820 -0.016 0.000 2.076 610 A HA -0.157 4.163 4.320 0.000 0.000 0.220 610 A C 1.983 179.559 177.584 -0.013 0.000 1.160 610 A CA 1.284 53.312 52.037 -0.015 0.000 0.653 610 A CB -0.276 18.714 19.000 -0.018 0.000 0.801 610 A HN 0.423 nan 8.150 nan 0.000 0.455 611 R N -1.035 119.457 120.500 -0.013 0.000 2.466 611 R HA 0.224 4.564 4.340 0.000 0.000 0.279 611 R C -0.038 176.257 176.300 -0.009 0.000 0.976 611 R CA 0.280 56.373 56.100 -0.012 0.000 1.081 611 R CB -0.539 29.753 30.300 -0.014 0.000 1.215 611 R HN 0.730 nan 8.270 nan 0.000 0.546 612 Q N -1.610 118.186 119.800 -0.008 0.000 2.360 612 Q HA -0.121 4.219 4.340 0.000 0.000 0.192 612 Q C 0.468 176.465 176.000 -0.004 0.000 0.615 612 Q CA 0.972 56.772 55.803 -0.006 0.000 1.355 612 Q CB -1.664 27.071 28.738 -0.005 0.000 1.324 612 Q HN 0.507 nan 8.270 nan 0.000 0.885 613 G N 0.647 109.444 108.800 -0.005 0.000 2.554 613 G HA2 0.292 4.252 3.960 0.000 0.000 0.238 613 G HA3 0.292 4.252 3.960 0.000 0.000 0.238 613 G C -0.083 174.816 174.900 -0.002 0.000 1.259 613 G CA -0.241 44.857 45.100 -0.004 0.000 0.843 613 G HN 0.158 nan 8.290 nan 0.000 0.582 614 R N 2.065 122.566 120.500 0.001 0.000 2.724 614 R HA 0.226 4.567 4.340 0.000 0.000 0.284 614 R C -2.342 173.961 176.300 0.005 0.000 1.481 614 R CA -1.206 54.896 56.100 0.003 0.000 1.652 614 R CB 1.470 31.773 30.300 0.005 0.000 1.175 614 R HN 0.444 nan 8.270 nan 0.000 0.613 615 P HA 0.071 nan 4.420 nan 0.000 0.275 615 P C -0.065 177.240 177.300 0.008 0.000 1.228 615 P CA -0.239 62.864 63.100 0.005 0.000 0.786 615 P CB 1.283 32.984 31.700 0.001 0.000 0.927 616 V N 3.353 123.275 119.914 0.013 0.000 2.461 616 V HA 0.127 4.247 4.120 0.000 0.000 0.275 616 V C 0.497 176.599 176.094 0.013 0.000 1.047 616 V CA -0.348 61.961 62.300 0.015 0.000 0.955 616 V CB 1.394 33.229 31.823 0.021 0.000 0.988 616 V HN 0.268 nan 8.190 nan 0.000 0.471 617 V N 6.761 126.682 119.914 0.011 0.000 2.357 617 V HA 0.422 4.542 4.120 0.000 0.000 0.284 617 V C 0.055 176.155 176.094 0.009 0.000 1.018 617 V CA -0.429 61.876 62.300 0.008 0.000 0.841 617 V CB 1.598 33.423 31.823 0.003 0.000 0.991 617 V HN 0.658 nan 8.190 nan 0.000 0.437 618 I N 5.970 126.544 120.570 0.007 0.000 2.322 618 I HA 0.346 4.516 4.170 0.000 0.000 0.292 618 I C 0.479 176.590 176.117 -0.011 0.000 1.060 618 I CA 0.024 61.324 61.300 -0.000 0.000 1.309 618 I CB 0.270 38.270 38.000 -0.001 0.000 1.415 618 I HN 0.793 nan 8.210 nan 0.000 0.492 619 C N 2.459 121.759 119.300 0.001 0.000 3.028 619 C HA 0.745 5.205 4.460 0.000 0.000 0.338 619 C C -0.231 174.769 174.990 0.017 0.000 1.366 619 C CA -0.964 58.063 59.018 0.015 0.000 1.610 619 C CB 1.369 29.135 27.740 0.044 0.000 2.063 619 C HN 0.795 nan 8.230 nan 0.000 0.463 620 D N -0.117 120.308 120.400 0.042 0.000 2.264 620 D HA 0.297 4.937 4.640 0.000 0.000 0.249 620 D C 0.717 177.043 176.300 0.043 0.000 1.070 620 D CA -0.427 53.604 54.000 0.052 0.000 0.912 620 D CB 0.913 41.773 40.800 0.101 0.000 1.193 620 D HN 0.602 nan 8.370 nan 0.000 0.427 621 K N 0.281 120.702 120.400 0.035 0.000 2.211 621 K HA -0.107 4.213 4.320 0.000 0.000 0.204 621 K C 0.761 177.363 176.600 0.003 0.000 1.047 621 K CA 1.100 57.398 56.287 0.018 0.000 0.935 621 K CB 0.098 32.607 32.500 0.015 0.000 0.728 621 K HN 0.509 nan 8.250 nan 0.000 0.452 622 E N 0.691 120.887 120.200 -0.007 0.000 2.444 622 E HA -0.034 4.317 4.350 0.000 0.000 0.191 622 E C -0.395 176.173 176.600 -0.052 0.000 1.041 622 E CA 0.172 56.543 56.400 -0.049 0.000 0.883 622 E CB 0.258 29.890 29.700 -0.114 0.000 1.024 622 E HN 0.152 nan 8.360 nan 0.000 0.470 623 D N 2.096 122.490 120.400 -0.010 0.000 2.517 623 D HA -0.012 4.628 4.640 0.000 0.000 0.220 623 D C 1.343 177.661 176.300 0.030 0.000 1.158 623 D CA 0.051 54.059 54.000 0.013 0.000 0.992 623 D CB 0.409 41.261 40.800 0.086 0.000 1.058 623 D HN 0.010 nan 8.370 nan 0.000 0.516 624 T N 0.308 114.864 114.554 0.003 0.000 2.746 624 T HA -0.192 4.158 4.350 0.000 0.000 0.267 624 T C 1.619 176.338 174.700 0.032 0.000 1.039 624 T CA 0.839 62.944 62.100 0.008 0.000 1.142 624 T CB -0.049 68.814 68.868 -0.010 0.000 0.866 624 T HN 0.132 nan 8.240 nan 0.000 0.444 625 E N 1.044 121.279 120.200 0.058 0.000 2.077 625 E HA -0.066 4.284 4.350 0.000 0.000 0.193 625 E C 2.487 179.134 176.600 0.078 0.000 0.989 625 E CA 1.685 58.132 56.400 0.078 0.000 0.800 625 E CB -0.758 29.014 29.700 0.121 0.000 0.746 625 E HN 0.735 nan 8.360 nan 0.000 0.452 626 T N -1.307 113.310 114.554 0.105 0.000 3.014 626 T HA 0.018 4.368 4.350 0.000 0.000 0.263 626 T C 1.915 176.639 174.700 0.040 0.000 1.078 626 T CA 0.647 62.785 62.100 0.062 0.000 1.135 626 T CB -0.202 68.703 68.868 0.060 0.000 0.895 626 T HN 0.099 nan 8.240 nan 0.000 0.480 627 I N 0.752 121.346 120.570 0.040 0.000 2.179 627 I HA -0.084 4.086 4.170 0.000 0.000 0.242 627 I C 2.774 178.902 176.117 0.018 0.000 1.088 627 I CA 1.510 62.825 61.300 0.025 0.000 1.357 627 I CB -0.354 37.658 38.000 0.020 0.000 1.051 627 I HN 0.263 nan 8.210 nan 0.000 0.409 628 K N 1.016 121.428 120.400 0.019 0.000 2.044 628 K HA -0.195 4.125 4.320 0.000 0.000 0.210 628 K C 1.478 178.086 176.600 0.012 0.000 1.049 628 K CA 1.814 58.109 56.287 0.014 0.000 0.927 628 K CB 0.016 32.525 32.500 0.016 0.000 0.713 628 K HN 0.256 nan 8.250 nan 0.000 0.443 629 N N -0.166 118.543 118.700 0.014 0.000 2.336 629 N HA 0.022 4.762 4.740 0.000 0.000 0.189 629 N C -0.755 174.758 175.510 0.005 0.000 1.113 629 N CA 0.418 53.473 53.050 0.008 0.000 0.858 629 N CB 1.188 39.679 38.487 0.008 0.000 0.970 629 N HN 0.073 nan 8.380 nan 0.000 0.471 630 T N -0.113 114.445 114.554 0.007 0.000 2.916 630 T HA 0.301 4.651 4.350 0.000 0.000 0.298 630 T C 0.799 175.503 174.700 0.006 0.000 1.031 630 T CA -0.628 61.474 62.100 0.005 0.000 0.993 630 T CB 2.716 71.587 68.868 0.004 0.000 1.045 630 T HN -0.276 nan 8.240 nan 0.000 0.454 631 K N 1.448 121.851 120.400 0.005 0.000 2.137 631 K HA 0.173 4.493 4.320 0.000 0.000 0.202 631 K C 0.639 177.244 176.600 0.008 0.000 1.052 631 K CA 0.780 57.071 56.287 0.006 0.000 0.961 631 K CB 0.255 32.758 32.500 0.005 0.000 0.741 631 K HN 0.377 nan 8.250 nan 0.000 0.452 632 R N 1.898 122.403 120.500 0.008 0.000 2.247 632 R HA 0.184 4.524 4.340 0.000 0.000 0.329 632 R C -0.533 175.773 176.300 0.011 0.000 1.014 632 R CA -0.103 56.004 56.100 0.010 0.000 0.907 632 R CB 1.039 31.346 30.300 0.012 0.000 1.146 632 R HN 0.070 nan 8.270 nan 0.000 0.499 633 T N -0.031 114.530 114.554 0.012 0.000 2.841 633 T HA 0.483 4.834 4.350 0.000 0.000 0.283 633 T C 0.076 174.784 174.700 0.013 0.000 1.000 633 T CA -0.854 61.254 62.100 0.013 0.000 0.977 633 T CB 1.587 70.464 68.868 0.014 0.000 0.979 633 T HN 0.144 nan 8.240 nan 0.000 0.446 634 I N 2.838 123.416 120.570 0.014 0.000 2.307 634 I HA 0.343 4.513 4.170 0.000 0.000 0.289 634 I C 0.237 176.360 176.117 0.010 0.000 1.021 634 I CA -0.793 60.515 61.300 0.013 0.000 1.224 634 I CB 0.998 39.008 38.000 0.017 0.000 1.376 634 I HN 0.709 nan 8.210 nan 0.000 0.470 635 K N 6.052 126.457 120.400 0.010 0.000 2.292 635 K HA 0.457 4.778 4.320 0.000 0.000 0.270 635 K C -0.218 176.386 176.600 0.006 0.000 1.062 635 K CA -0.449 55.844 56.287 0.010 0.000 0.916 635 K CB 1.754 34.261 32.500 0.011 0.000 1.166 635 K HN 0.521 nan 8.250 nan 0.000 0.458 636 V N 0.853 120.769 119.914 0.003 0.000 2.716 636 V HA 0.550 4.670 4.120 0.000 0.000 0.304 636 V C -2.541 173.556 176.094 0.006 0.000 1.053 636 V CA -2.829 59.469 62.300 -0.003 0.000 0.984 636 V CB 1.049 32.864 31.823 -0.014 0.000 1.021 636 V HN 0.461 nan 8.190 nan 0.000 0.467 637 P HA 0.103 nan 4.420 nan 0.000 0.269 637 P C -0.596 176.721 177.300 0.028 0.000 1.215 637 P CA 0.136 63.246 63.100 0.017 0.000 0.780 637 P CB 0.117 31.814 31.700 -0.005 0.000 0.898 638 H N 1.344 120.394 119.070 -0.034 0.000 2.646 638 H HA 0.337 4.893 4.556 0.000 0.000 0.325 638 H C -0.346 174.959 175.328 -0.038 0.000 1.075 638 H CA 0.470 56.496 56.048 -0.036 0.000 1.421 638 H CB 0.724 30.462 29.762 -0.039 0.000 1.461 638 H HN 0.270 nan 8.280 nan 0.000 0.525 639 S N 3.061 118.462 115.700 -0.499 0.000 2.851 639 S HA 0.316 4.786 4.470 0.000 0.000 0.317 639 S C -0.686 173.646 174.600 -0.447 0.000 1.144 639 S CA -0.413 57.584 58.200 -0.338 0.000 0.862 639 S CB 1.204 64.285 63.200 -0.198 0.000 1.259 639 S HN 0.528 nan 8.310 nan 0.000 0.564 640 V N 2.237 122.014 119.914 -0.228 0.000 2.811 640 V HA 0.233 4.354 4.120 0.000 0.000 0.302 640 V C 1.205 177.169 176.094 -0.217 0.000 1.063 640 V CA 0.793 62.987 62.300 -0.178 0.000 1.088 640 V CB 0.677 32.446 31.823 -0.089 0.000 0.982 640 V HN 1.061 nan 8.190 nan 0.000 0.485 641 D N 3.888 124.165 120.400 -0.206 0.000 2.116 641 D HA -0.251 4.389 4.640 0.000 0.000 0.193 641 D C 1.724 177.588 176.300 -0.726 0.000 0.998 641 D CA 2.365 56.175 54.000 -0.318 0.000 0.836 641 D CB -1.134 39.593 40.800 -0.122 0.000 0.951 641 D HN 0.887 nan 8.370 nan 0.000 0.449 642 C N -0.830 118.068 119.300 -0.669 0.000 2.576 642 C HA 0.416 4.876 4.460 0.000 0.000 0.267 642 C C 2.224 177.158 174.990 -0.093 0.000 1.364 642 C CA -0.586 58.082 59.018 -0.585 0.000 1.723 642 C CB -1.665 25.946 27.740 -0.214 0.000 1.778 642 C HN 0.304 nan 8.230 nan 0.000 0.572 643 L N -0.279 120.877 121.223 -0.112 0.000 2.638 643 L HA 0.155 4.495 4.340 0.000 0.000 0.232 643 L C 2.691 179.472 176.870 -0.148 0.000 1.099 643 L CA 0.262 55.037 54.840 -0.107 0.000 0.883 643 L CB -0.609 41.370 42.059 -0.132 0.000 1.136 643 L HN 0.219 nan 8.230 nan 0.000 0.492 644 Q N 1.482 121.241 119.800 -0.069 0.000 2.152 644 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 644 Q C 2.124 178.230 176.000 0.176 0.000 0.985 644 Q CA 2.151 57.969 55.803 0.026 0.000 0.863 644 Q CB -0.473 28.323 28.738 0.096 0.000 0.904 644 Q HN 0.404 nan 8.270 nan 0.000 0.422 645 G N 0.010 108.947 108.800 0.228 0.000 2.470 645 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 645 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 645 G C 1.318 176.267 174.900 0.081 0.000 1.121 645 G CA 0.814 46.074 45.100 0.267 0.000 0.766 645 G HN 0.441 nan 8.290 nan 0.000 0.553 646 I N 0.021 120.400 120.570 -0.320 0.000 2.286 646 I HA -0.124 4.046 4.170 0.000 0.000 0.248 646 I C 2.593 178.625 176.117 -0.141 0.000 1.115 646 I CA 0.747 61.802 61.300 -0.409 0.000 1.392 646 I CB -0.111 37.504 38.000 -0.641 0.000 1.065 646 I HN 0.154 nan 8.210 nan 0.000 0.418 647 L N -0.557 120.611 121.223 -0.091 0.000 2.095 647 L HA -0.087 4.253 4.340 0.000 0.000 0.204 647 L C 2.610 179.485 176.870 0.007 0.000 1.080 647 L CA 0.895 55.706 54.840 -0.049 0.000 0.759 647 L CB -0.460 41.563 42.059 -0.059 0.000 0.914 647 L HN 0.097 nan 8.230 nan 0.000 0.439 648 S N -0.534 115.210 115.700 0.074 0.000 2.419 648 S HA -0.153 4.317 4.470 0.000 0.000 0.233 648 S C 1.855 176.519 174.600 0.107 0.000 1.016 648 S CA 1.003 59.259 58.200 0.093 0.000 0.974 648 S CB -0.099 63.206 63.200 0.176 0.000 0.786 648 S HN 0.249 nan 8.310 nan 0.000 0.492 649 V N 1.613 121.605 119.914 0.131 0.000 2.871 649 V HA 0.012 4.133 4.120 0.000 0.000 0.256 649 V C 1.598 177.724 176.094 0.054 0.000 1.082 649 V CA 0.998 63.365 62.300 0.111 0.000 1.105 649 V CB -0.389 31.542 31.823 0.180 0.000 0.713 649 V HN 0.469 nan 8.190 nan 0.000 0.473 650 I N 0.631 121.218 120.570 0.029 0.000 2.252 650 I HA -0.088 4.082 4.170 0.000 0.000 0.245 650 I C -0.239 175.874 176.117 -0.006 0.000 1.102 650 I CA 1.276 62.569 61.300 -0.011 0.000 1.385 650 I CB -1.418 36.547 38.000 -0.058 0.000 1.064 650 I HN 0.352 nan 8.210 nan 0.000 0.414 651 P HA -0.156 nan 4.420 nan 0.000 0.219 651 P C 1.672 179.004 177.300 0.053 0.000 1.146 651 P CA 1.110 64.230 63.100 0.033 0.000 0.808 651 P CB 0.094 31.813 31.700 0.030 0.000 0.779 652 L N -0.847 120.402 121.223 0.043 0.000 2.179 652 L HA -0.050 4.290 4.340 0.000 0.000 0.208 652 L C 2.361 179.256 176.870 0.043 0.000 1.096 652 L CA 1.660 56.526 54.840 0.043 0.000 0.779 652 L CB -1.757 40.320 42.059 0.030 0.000 0.922 652 L HN 0.033 nan 8.230 nan 0.000 0.443 653 Q N -0.735 119.082 119.800 0.029 0.000 2.050 653 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 653 Q C 2.321 178.357 176.000 0.061 0.000 0.980 653 Q CA 1.432 57.251 55.803 0.027 0.000 0.840 653 Q CB -0.205 28.533 28.738 -0.001 0.000 0.898 653 Q HN 0.410 nan 8.270 nan 0.000 0.424 654 L N 0.066 121.328 121.223 0.064 0.000 2.093 654 L HA -0.188 4.152 4.340 0.000 0.000 0.208 654 L C 2.320 179.329 176.870 0.231 0.000 1.085 654 L CA 0.386 55.305 54.840 0.131 0.000 0.755 654 L CB -0.311 41.839 42.059 0.152 0.000 0.904 654 L HN 0.267 nan 8.230 nan 0.000 0.435 655 L N 0.060 121.391 121.223 0.180 0.000 2.027 655 L HA -0.132 4.209 4.340 0.000 0.000 0.206 655 L C 2.648 179.592 176.870 0.124 0.000 1.074 655 L CA 1.994 56.935 54.840 0.169 0.000 0.745 655 L CB -0.734 41.391 42.059 0.111 0.000 0.898 655 L HN 0.139 nan 8.230 nan 0.000 0.433 656 A N -0.619 122.258 122.820 0.095 0.000 1.892 656 A HA -0.304 4.016 4.320 0.000 0.000 0.218 656 A C 2.292 179.906 177.584 0.051 0.000 1.188 656 A CA 2.080 54.157 52.037 0.067 0.000 0.631 656 A CB -1.333 17.704 19.000 0.062 0.000 0.822 656 A HN 0.585 nan 8.150 nan 0.000 0.447 657 F N 0.536 120.446 119.950 -0.066 0.000 2.043 657 F HA -0.277 4.251 4.527 0.000 0.000 0.297 657 F C 2.489 178.198 175.800 -0.151 0.000 1.121 657 F CA 2.465 60.380 58.000 -0.141 0.000 1.199 657 F CB -0.536 38.326 39.000 -0.230 0.000 0.968 657 F HN 0.392 nan 8.300 nan 0.000 0.478 658 H N 0.409 119.384 119.070 -0.158 0.000 2.389 658 H HA -0.085 4.472 4.556 0.000 0.000 0.299 658 H C 2.519 177.686 175.328 -0.268 0.000 1.081 658 H CA 1.826 57.710 56.048 -0.274 0.000 1.345 658 H CB -0.708 29.034 29.762 -0.033 0.000 1.393 658 H HN 0.357 nan 8.280 nan 0.000 0.520 659 L N 0.198 121.391 121.223 -0.049 0.000 2.017 659 L HA -0.177 4.163 4.340 0.000 0.000 0.208 659 L C 2.928 179.720 176.870 -0.130 0.000 1.073 659 L CA 1.084 55.887 54.840 -0.062 0.000 0.745 659 L CB -0.526 41.540 42.059 0.012 0.000 0.894 659 L HN 0.210 nan 8.230 nan 0.000 0.432 660 A N -0.321 122.407 122.820 -0.152 0.000 1.883 660 A HA -0.182 4.138 4.320 0.000 0.000 0.217 660 A C 2.326 179.762 177.584 -0.247 0.000 1.186 660 A CA 2.029 53.972 52.037 -0.157 0.000 0.624 660 A CB -0.958 17.963 19.000 -0.131 0.000 0.822 660 A HN 0.205 nan 8.150 nan 0.000 0.444 661 V N 0.072 119.757 119.914 -0.380 0.000 2.255 661 V HA -0.300 3.820 4.120 0.000 0.000 0.247 661 V C 2.555 178.466 176.094 -0.303 0.000 1.051 661 V CA 2.145 64.229 62.300 -0.361 0.000 1.018 661 V CB -0.852 30.689 31.823 -0.471 0.000 0.641 661 V HN 0.581 nan 8.190 nan 0.000 0.445 662 L N -0.649 120.364 121.223 -0.350 0.000 2.191 662 L HA -0.150 4.190 4.340 0.000 0.000 0.212 662 L C 2.535 179.181 176.870 -0.373 0.000 1.103 662 L CA 1.480 56.030 54.840 -0.483 0.000 0.769 662 L CB -0.416 41.144 42.059 -0.833 0.000 0.908 662 L HN 0.261 nan 8.230 nan 0.000 0.438 663 R N -0.518 119.797 120.500 -0.308 0.000 2.317 663 R HA 0.141 4.482 4.340 0.000 0.000 0.208 663 R C 1.219 177.156 176.300 -0.605 0.000 0.914 663 R CA 0.574 56.443 56.100 -0.385 0.000 1.060 663 R CB 0.344 30.342 30.300 -0.502 0.000 1.015 663 R HN 0.389 nan 8.270 nan 0.000 0.498 664 G N 0.255 108.812 108.800 -0.405 0.000 2.132 664 G HA2 -0.273 3.687 3.960 0.000 0.000 0.234 664 G HA3 -0.273 3.687 3.960 0.000 0.000 0.234 664 G C -0.391 174.406 174.900 -0.171 0.000 0.989 664 G CA -0.178 44.756 45.100 -0.277 0.000 0.676 664 G HN 0.174 nan 8.290 nan 0.000 0.522 665 Y N 0.358 120.610 120.300 -0.080 0.000 2.403 665 Y HA 0.577 5.128 4.550 0.000 0.000 0.323 665 Y C 0.523 176.399 175.900 -0.039 0.000 1.226 665 Y CA -2.165 55.899 58.100 -0.061 0.000 1.235 665 Y CB 0.825 39.155 38.460 -0.216 0.000 1.248 665 Y HN 0.077 nan 8.280 nan 0.000 0.489 666 D N 1.476 122.010 120.400 0.224 0.000 2.338 666 D HA 0.062 4.702 4.640 0.000 0.000 0.255 666 D C 1.116 177.470 176.300 0.090 0.000 1.237 666 D CA 0.133 54.224 54.000 0.152 0.000 0.883 666 D CB 1.183 42.111 40.800 0.213 0.000 1.087 666 D HN 0.493 nan 8.370 nan 0.000 0.485 667 V N 1.946 121.881 119.914 0.036 0.000 2.515 667 V HA -0.139 3.981 4.120 0.000 0.000 0.250 667 V C 1.193 177.269 176.094 -0.031 0.000 1.058 667 V CA 1.396 63.710 62.300 0.023 0.000 1.064 667 V CB -0.105 31.771 31.823 0.090 0.000 0.675 667 V HN 0.306 nan 8.190 nan 0.000 0.461 668 D N -0.154 120.140 120.400 -0.178 0.000 2.216 668 D HA 0.120 4.760 4.640 0.000 0.000 0.208 668 D C 0.294 176.194 176.300 -0.667 0.000 0.960 668 D CA 1.016 54.689 54.000 -0.545 0.000 0.861 668 D CB 0.071 40.287 40.800 -0.973 0.000 0.985 668 D HN 0.624 nan 8.370 nan 0.000 0.493 669 F N 1.699 121.718 119.950 0.115 0.000 2.531 669 F HA 0.320 4.847 4.527 0.000 0.000 0.333 669 F C -2.102 173.758 175.800 0.100 0.000 1.292 669 F CA -2.587 55.466 58.000 0.089 0.000 1.184 669 F CB 0.787 39.834 39.000 0.078 0.000 1.426 669 F HN -0.255 nan 8.300 nan 0.000 0.559 670 P HA 0.121 nan 4.420 nan 0.000 0.271 670 P C -0.081 177.308 177.300 0.148 0.000 1.233 670 P CA -0.551 62.687 63.100 0.231 0.000 0.789 670 P CB 0.893 32.744 31.700 0.252 0.000 0.951 671 R N 0.962 121.497 120.500 0.058 0.000 2.643 671 R HA 0.131 4.472 4.340 0.000 0.000 0.270 671 R C 0.183 176.408 176.300 -0.125 0.000 1.061 671 R CA 0.030 56.077 56.100 -0.089 0.000 1.107 671 R CB -0.560 29.591 30.300 -0.249 0.000 0.999 671 R HN 0.572 nan 8.270 nan 0.000 0.460 672 N N -0.451 118.199 118.700 -0.082 0.000 2.965 672 N HA -0.176 4.565 4.740 0.000 0.000 0.232 672 N C -1.020 174.465 175.510 -0.041 0.000 0.913 672 N CA 0.877 53.878 53.050 -0.081 0.000 0.981 672 N CB -0.774 37.631 38.487 -0.137 0.000 1.077 672 N HN 0.474 nan 8.380 nan 0.000 0.589 673 L N -0.097 121.122 121.223 -0.007 0.000 2.309 673 L HA 0.926 5.266 4.340 0.000 0.000 0.261 673 L C -0.389 176.507 176.870 0.044 0.000 1.021 673 L CA -0.892 53.960 54.840 0.020 0.000 0.823 673 L CB 2.051 44.133 42.059 0.039 0.000 1.366 673 L HN 0.039 nan 8.230 nan 0.000 0.423 674 A N 0.470 123.315 122.820 0.043 0.000 2.515 674 A HA 0.540 4.860 4.320 0.000 0.000 0.296 674 A C 0.090 177.709 177.584 0.058 0.000 1.094 674 A CA -0.521 51.546 52.037 0.051 0.000 0.718 674 A CB 1.887 20.900 19.000 0.023 0.000 1.307 674 A HN 0.692 nan 8.150 nan 0.000 0.408 675 K N 0.443 120.885 120.400 0.070 0.000 2.097 675 K HA -0.013 4.307 4.320 0.000 0.000 0.206 675 K C 0.616 177.240 176.600 0.039 0.000 1.049 675 K CA 2.137 58.461 56.287 0.062 0.000 0.933 675 K CB -0.028 32.512 32.500 0.067 0.000 0.717 675 K HN 0.637 nan 8.250 nan 0.000 0.442 676 S N -0.727 114.990 115.700 0.028 0.000 2.571 676 S HA 0.453 4.923 4.470 0.000 0.000 0.284 676 S C -1.463 173.144 174.600 0.012 0.000 1.128 676 S CA -0.949 57.263 58.200 0.020 0.000 0.970 676 S CB 1.543 64.752 63.200 0.016 0.000 1.039 676 S HN -0.110 nan 8.310 nan 0.000 0.485 677 V N 5.485 125.405 119.914 0.009 0.000 2.270 677 V HA 0.265 4.386 4.120 0.000 0.000 0.263 677 V C 1.376 177.471 176.094 0.001 0.000 1.066 677 V CA 0.044 62.346 62.300 0.003 0.000 0.857 677 V CB 0.057 31.880 31.823 0.000 0.000 1.099 677 V HN 1.050 nan 8.190 nan 0.000 0.476 678 T N 0.328 114.881 114.554 -0.001 0.000 3.060 678 T HA 0.042 4.392 4.350 0.000 0.000 0.249 678 T C 1.169 175.867 174.700 -0.005 0.000 1.079 678 T CA 0.930 63.028 62.100 -0.003 0.000 1.013 678 T CB 0.587 69.453 68.868 -0.004 0.000 0.975 678 T HN 0.490 nan 8.240 nan 0.000 0.518 679 V N -1.044 118.867 119.914 -0.006 0.000 3.204 679 V HA 0.591 4.712 4.120 0.000 0.000 0.218 679 V C 0.036 176.127 176.094 -0.006 0.000 1.159 679 V CA 0.514 62.810 62.300 -0.007 0.000 1.282 679 V CB 0.133 31.951 31.823 -0.008 0.000 1.225 679 V HN 0.786 nan 8.190 nan 0.000 0.509 680 E N 0.000 120.195 120.200 -0.008 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 -0.009 0.000 0.976 680 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 680 E HN 0.000 nan 8.360 nan 0.000 0.440