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 3gut_1_F DATA FIRST_RESID 339 DATA SEQUENCE GPYLQILEQP KQRGFRFRYV CEGPSHGGLP GASSEKNKKS YPQVKICNYV DATA SEQUENCE GPAKVIVQLV TNGKNIHLHA HSLVGKHCED GVCTVTAGPK DMVVGFANLG DATA SEQUENCE ILHVTKKKVF ETLEARMTEA CIRGYNPGLL VHSDLAYLQA EGGGDRQLTD DATA SEQUENCE REKEIIRQAA VQQTKEMDLS VVRLMFTAFL PDSTGSFTRR LEPVVSDAIY DATA SEQUENCE DSKAPNASNL KIVRMDRTAG CVTGGEEIYL LCDKVQKDDI QIRFYEEEEN DATA SEQUENCE GGVWEGFGDF SPTDVHRQFA IVFKTPKYKD VNITKPASVF VQLRRKSDLE DATA SEQUENCE TSEPKPFLYY PE 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 339 G HA2 0.000 nan 3.960 nan 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 339 G C 0.000 175.002 174.900 0.170 0.000 0.946 339 G CA 0.000 45.143 45.100 0.072 0.000 0.502 340 P HA 0.335 nan 4.420 nan 0.000 0.280 340 P C -1.174 176.242 177.300 0.193 0.000 1.386 340 P CA -0.118 63.084 63.100 0.171 0.000 0.899 340 P CB 0.093 31.838 31.700 0.076 0.000 1.098 341 Y N 3.155 123.453 120.300 -0.003 0.000 2.699 341 Y HA 0.786 5.336 4.550 -0.001 0.000 0.326 341 Y C -1.000 174.887 175.900 -0.023 0.000 1.141 341 Y CA -2.208 55.881 58.100 -0.019 0.000 1.246 341 Y CB 0.045 38.496 38.460 -0.015 0.000 1.426 341 Y HN 0.152 nan 8.280 nan 0.000 0.559 342 L N 1.152 122.314 121.223 -0.102 0.000 2.303 342 L HA 0.639 4.979 4.340 -0.001 0.000 0.266 342 L C -1.117 175.650 176.870 -0.170 0.000 1.011 342 L CA -0.792 53.931 54.840 -0.196 0.000 0.818 342 L CB 2.077 44.078 42.059 -0.097 0.000 1.326 342 L HN 0.914 nan 8.230 nan 0.000 0.435 343 Q N 2.017 121.703 119.800 -0.190 0.000 2.378 343 Q HA 0.436 4.776 4.340 -0.001 0.000 0.262 343 Q C -1.769 174.137 176.000 -0.157 0.000 0.978 343 Q CA -0.490 55.241 55.803 -0.120 0.000 0.918 343 Q CB 1.768 30.432 28.738 -0.124 0.000 1.415 343 Q HN 0.672 nan 8.270 nan 0.000 0.409 344 I N 4.268 124.760 120.570 -0.130 0.000 2.474 344 I HA -0.008 4.162 4.170 -0.001 0.000 0.287 344 I C 0.301 176.351 176.117 -0.111 0.000 1.048 344 I CA -0.100 61.091 61.300 -0.182 0.000 1.383 344 I CB 0.965 38.887 38.000 -0.130 0.000 1.412 344 I HN 0.737 nan 8.210 nan 0.000 0.531 345 L N 4.963 126.115 121.223 -0.119 0.000 2.265 345 L HA 0.223 4.562 4.340 -0.001 0.000 0.195 345 L C 0.697 177.541 176.870 -0.043 0.000 1.083 345 L CA 1.179 55.978 54.840 -0.070 0.000 0.798 345 L CB -0.068 41.948 42.059 -0.070 0.000 0.989 345 L HN 0.556 nan 8.230 nan 0.000 0.472 346 E N 0.390 120.568 120.200 -0.037 0.000 2.235 346 E HA 0.189 4.538 4.350 -0.001 0.000 0.252 346 E C -0.791 175.820 176.600 0.018 0.000 0.886 346 E CA -0.558 55.838 56.400 -0.007 0.000 0.767 346 E CB 0.716 30.417 29.700 0.001 0.000 1.205 346 E HN 0.091 nan 8.360 nan 0.000 0.421 347 Q N 4.317 124.131 119.800 0.024 0.000 2.386 347 Q HA 0.098 4.437 4.340 -0.001 0.000 0.282 347 Q C -2.000 174.039 176.000 0.066 0.000 1.050 347 Q CA -1.014 54.820 55.803 0.052 0.000 0.918 347 Q CB 0.532 29.299 28.738 0.048 0.000 1.266 347 Q HN 0.516 nan 8.270 nan 0.000 0.423 348 P HA 0.026 nan 4.420 nan 0.000 0.272 348 P C -0.592 176.747 177.300 0.065 0.000 1.240 348 P CA -0.177 62.964 63.100 0.069 0.000 0.791 348 P CB 0.670 32.404 31.700 0.057 0.000 0.978 349 K N 1.608 122.042 120.400 0.056 0.000 2.379 349 K HA 0.023 4.343 4.320 -0.001 0.000 0.284 349 K C 1.534 178.204 176.600 0.117 0.000 1.044 349 K CA -0.089 56.241 56.287 0.071 0.000 0.974 349 K CB 0.320 32.858 32.500 0.063 0.000 0.962 349 K HN 0.306 nan 8.250 nan 0.000 0.474 350 Q N 3.035 122.913 119.800 0.131 0.000 2.050 350 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 350 Q C 0.231 176.385 176.000 0.256 0.000 0.980 350 Q CA 1.477 57.406 55.803 0.211 0.000 0.840 350 Q CB 0.088 28.943 28.738 0.194 0.000 0.898 350 Q HN 0.536 nan 8.270 nan 0.000 0.424 351 R N -2.110 118.480 120.500 0.151 0.000 2.939 351 R HA 0.484 4.824 4.340 -0.001 0.000 0.254 351 R C 0.461 176.839 176.300 0.130 0.000 1.123 351 R CA 0.024 56.201 56.100 0.129 0.000 1.020 351 R CB 1.408 31.719 30.300 0.018 0.000 1.206 351 R HN 0.254 nan 8.270 nan 0.000 0.491 352 G N 0.405 109.269 108.800 0.106 0.000 2.258 352 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.233 352 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.233 352 G C -0.249 174.752 174.900 0.169 0.000 1.006 352 G CA 0.039 45.205 45.100 0.109 0.000 0.620 352 G HN 0.433 nan 8.290 nan 0.000 0.511 353 F N 3.068 123.060 119.950 0.070 0.000 2.399 353 F HA 0.722 5.249 4.527 -0.001 0.000 0.342 353 F C 0.731 176.579 175.800 0.081 0.000 1.106 353 F CA -1.251 56.814 58.000 0.109 0.000 1.196 353 F CB 0.852 39.959 39.000 0.178 0.000 1.163 353 F HN 0.168 nan 8.300 nan 0.000 0.547 354 R N 5.435 125.490 120.500 -0.742 0.000 2.346 354 R HA 0.324 4.664 4.340 -0.001 0.000 0.311 354 R C -1.422 174.579 176.300 -0.497 0.000 0.983 354 R CA -0.656 55.138 56.100 -0.511 0.000 0.880 354 R CB 0.566 30.683 30.300 -0.305 0.000 1.100 354 R HN 0.446 nan 8.270 nan 0.000 0.453 355 F N 3.116 122.848 119.950 -0.362 0.000 2.399 355 F HA 0.415 4.942 4.527 -0.001 0.000 0.342 355 F C 0.819 176.489 175.800 -0.216 0.000 1.106 355 F CA -0.590 57.249 58.000 -0.268 0.000 1.196 355 F CB 0.698 39.600 39.000 -0.163 0.000 1.163 355 F HN 0.262 nan 8.300 nan 0.000 0.547 356 R N 2.102 122.587 120.500 -0.024 0.000 2.637 356 R HA 0.354 4.694 4.340 -0.001 0.000 0.291 356 R C -1.231 175.045 176.300 -0.041 0.000 0.963 356 R CA -0.954 55.135 56.100 -0.020 0.000 0.901 356 R CB 1.391 31.674 30.300 -0.029 0.000 1.160 356 R HN 0.441 nan 8.270 nan 0.000 0.457 357 Y N 0.184 120.467 120.300 -0.027 0.000 2.301 357 Y HA 0.040 4.590 4.550 -0.001 0.000 0.325 357 Y C 2.023 177.926 175.900 0.004 0.000 1.203 357 Y CA -0.341 57.755 58.100 -0.005 0.000 1.255 357 Y CB 0.609 39.046 38.460 -0.039 0.000 1.232 357 Y HN 0.260 nan 8.280 nan 0.000 0.501 358 V N 1.115 121.123 119.914 0.157 0.000 2.222 358 V HA -0.441 3.678 4.120 -0.001 0.000 0.252 358 V C 2.206 178.363 176.094 0.105 0.000 1.060 358 V CA 2.430 64.794 62.300 0.107 0.000 1.027 358 V CB -1.117 30.762 31.823 0.094 0.000 0.644 358 V HN 1.117 nan 8.190 nan 0.000 0.448 359 C N -0.074 119.288 119.300 0.104 0.000 2.452 359 C HA -0.050 4.409 4.460 -0.001 0.000 0.300 359 C C 1.928 176.953 174.990 0.059 0.000 1.509 359 C CA 0.548 59.606 59.018 0.067 0.000 1.722 359 C CB -2.094 25.669 27.740 0.038 0.000 1.591 359 C HN 0.675 nan 8.230 nan 0.000 0.592 360 E N 0.694 120.940 120.200 0.078 0.000 2.400 360 E HA 0.382 4.732 4.350 -0.001 0.000 0.195 360 E C 1.364 178.057 176.600 0.155 0.000 1.012 360 E CA 0.618 57.041 56.400 0.039 0.000 0.875 360 E CB 0.300 29.969 29.700 -0.052 0.000 0.859 360 E HN 0.883 nan 8.360 nan 0.000 0.498 361 G N 2.063 110.975 108.800 0.187 0.000 2.462 361 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.685 361 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.685 361 G C -2.937 172.104 174.900 0.235 0.000 1.295 361 G CA -0.771 44.466 45.100 0.229 0.000 0.941 361 G HN -0.041 nan 8.290 nan 0.000 0.554 362 P HA 0.610 nan 4.420 nan 0.000 0.286 362 P C -0.240 176.994 177.300 -0.110 0.000 1.292 362 P CA 0.416 63.538 63.100 0.037 0.000 0.842 362 P CB 1.129 32.830 31.700 0.001 0.000 1.207 363 S N 0.318 115.994 115.700 -0.040 0.000 4.237 363 S HA -0.167 4.302 4.470 -0.001 0.000 0.446 363 S C 0.414 174.886 174.600 -0.212 0.000 0.818 363 S CA 0.419 58.576 58.200 -0.071 0.000 1.265 363 S CB -1.627 61.517 63.200 -0.092 0.000 2.027 363 S HN 0.656 nan 8.310 nan 0.000 0.438 364 H N 0.200 119.318 119.070 0.080 0.000 3.540 364 H HA 0.368 4.924 4.556 -0.001 0.000 0.259 364 H C 1.019 176.419 175.328 0.119 0.000 1.197 364 H CA 0.652 56.746 56.048 0.076 0.000 1.136 364 H CB 1.427 31.218 29.762 0.048 0.000 1.605 364 H HN 1.054 nan 8.280 nan 0.000 0.657 365 G N 0.173 109.137 108.800 0.273 0.000 2.226 365 G HA2 0.264 4.224 3.960 -0.001 0.000 0.257 365 G HA3 0.264 4.224 3.960 -0.001 0.000 0.257 365 G C -0.277 174.871 174.900 0.414 0.000 1.732 365 G CA -0.388 44.907 45.100 0.325 0.000 0.914 365 G HN 0.327 nan 8.290 nan 0.000 0.742 366 G N -0.371 108.577 108.800 0.248 0.000 2.537 366 G HA2 0.637 4.596 3.960 -0.001 0.000 0.273 366 G HA3 0.637 4.596 3.960 -0.001 0.000 0.273 366 G C -0.039 174.762 174.900 -0.165 0.000 1.189 366 G CA -0.651 44.503 45.100 0.089 0.000 0.881 366 G HN 1.319 nan 8.290 nan 0.000 0.535 367 L N 2.322 123.312 121.223 -0.388 0.000 2.407 367 L HA 0.350 4.690 4.340 -0.001 0.000 0.282 367 L C -1.900 174.896 176.870 -0.123 0.000 1.110 367 L CA -1.550 52.901 54.840 -0.648 0.000 0.863 367 L CB 0.567 42.311 42.059 -0.525 0.000 1.207 367 L HN 0.191 nan 8.230 nan 0.000 0.454 368 P HA 0.159 nan 4.420 nan 0.000 0.268 368 P C -0.198 177.111 177.300 0.016 0.000 1.208 368 P CA -0.096 63.011 63.100 0.012 0.000 0.777 368 P CB 0.550 32.257 31.700 0.011 0.000 0.875 369 G N 0.540 109.324 108.800 -0.027 0.000 2.504 369 G HA2 0.390 4.349 3.960 -0.001 0.000 0.288 369 G HA3 0.390 4.349 3.960 -0.001 0.000 0.288 369 G C 0.946 175.842 174.900 -0.006 0.000 1.182 369 G CA -0.131 44.967 45.100 -0.005 0.000 0.894 369 G HN 0.483 nan 8.290 nan 0.000 0.521 370 A N 0.030 122.857 122.820 0.011 0.000 2.121 370 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 370 A C 2.323 179.906 177.584 -0.003 0.000 1.154 370 A CA 2.026 54.072 52.037 0.015 0.000 0.679 370 A CB -0.142 18.872 19.000 0.023 0.000 0.795 370 A HN 0.476 nan 8.150 nan 0.000 0.458 371 S N -0.879 114.808 115.700 -0.021 0.000 2.492 371 S HA 0.124 4.594 4.470 -0.001 0.000 0.218 371 S C 1.037 175.608 174.600 -0.049 0.000 1.016 371 S CA 0.265 58.446 58.200 -0.031 0.000 0.916 371 S CB -0.125 63.054 63.200 -0.035 0.000 0.791 371 S HN 0.549 nan 8.310 nan 0.000 0.513 372 S N 2.072 117.727 115.700 -0.075 0.000 2.593 372 S HA -0.031 4.439 4.470 -0.001 0.000 0.303 372 S C -0.138 174.426 174.600 -0.061 0.000 1.267 372 S CA 0.519 58.656 58.200 -0.105 0.000 1.047 372 S CB 0.149 63.265 63.200 -0.139 0.000 0.777 372 S HN 0.233 nan 8.310 nan 0.000 0.498 373 E N 2.065 122.227 120.200 -0.063 0.000 2.410 373 E HA 0.352 4.702 4.350 -0.001 0.000 0.269 373 E C 0.091 176.674 176.600 -0.028 0.000 0.937 373 E CA -0.893 55.487 56.400 -0.034 0.000 0.793 373 E CB 1.228 30.910 29.700 -0.030 0.000 1.314 373 E HN 0.507 nan 8.360 nan 0.000 0.447 374 K N 0.524 120.918 120.400 -0.010 0.000 2.439 374 K HA 0.066 4.385 4.320 -0.001 0.000 0.197 374 K C 0.931 177.528 176.600 -0.004 0.000 1.041 374 K CA 1.115 57.402 56.287 0.000 0.000 0.970 374 K CB 0.148 32.653 32.500 0.009 0.000 0.773 374 K HN 0.264 nan 8.250 nan 0.000 0.479 375 N N -0.455 118.237 118.700 -0.012 0.000 2.511 375 N HA -0.030 4.709 4.740 -0.001 0.000 0.190 375 N C -0.069 175.427 175.510 -0.023 0.000 1.037 375 N CA 0.422 53.465 53.050 -0.012 0.000 0.895 375 N CB 0.150 38.631 38.487 -0.010 0.000 1.149 375 N HN -0.113 nan 8.380 nan 0.000 0.437 376 K N 2.123 122.501 120.400 -0.036 0.000 2.357 376 K HA 0.217 4.537 4.320 -0.001 0.000 0.251 376 K C -0.847 175.696 176.600 -0.095 0.000 1.069 376 K CA -0.142 56.113 56.287 -0.054 0.000 0.994 376 K CB 0.337 32.809 32.500 -0.046 0.000 1.411 376 K HN -0.098 nan 8.250 nan 0.000 0.450 377 K N 1.751 122.077 120.400 -0.124 0.000 2.276 377 K HA 0.211 4.530 4.320 -0.001 0.000 0.283 377 K C -0.237 176.106 176.600 -0.429 0.000 1.044 377 K CA -0.226 55.916 56.287 -0.242 0.000 0.944 377 K CB 1.065 33.441 32.500 -0.206 0.000 1.012 377 K HN 0.711 nan 8.250 nan 0.000 0.472 378 S N 1.841 117.222 115.700 -0.532 0.000 2.715 378 S HA 0.657 5.126 4.470 -0.001 0.000 0.307 378 S C -1.112 172.989 174.600 -0.831 0.000 1.119 378 S CA -0.845 57.026 58.200 -0.549 0.000 0.937 378 S CB 0.790 63.855 63.200 -0.226 0.000 1.150 378 S HN 0.454 nan 8.310 nan 0.000 0.521 379 Y N -1.427 118.878 120.300 0.009 0.000 2.644 379 Y HA 0.612 5.161 4.550 -0.001 0.000 0.338 379 Y C -2.882 173.052 175.900 0.057 0.000 1.119 379 Y CA -2.454 55.662 58.100 0.027 0.000 1.060 379 Y CB 0.537 39.019 38.460 0.036 0.000 1.294 379 Y HN 0.428 nan 8.280 nan 0.000 0.472 380 P HA 0.032 nan 4.420 nan 0.000 0.266 380 P C -1.129 176.340 177.300 0.282 0.000 1.193 380 P CA 0.208 63.463 63.100 0.259 0.000 0.770 380 P CB 0.404 32.304 31.700 0.334 0.000 0.836 381 Q N 1.545 121.422 119.800 0.128 0.000 2.327 381 Q HA 0.515 4.854 4.340 -0.001 0.000 0.265 381 Q C -1.657 174.288 176.000 -0.092 0.000 0.993 381 Q CA -0.779 55.054 55.803 0.049 0.000 0.885 381 Q CB 1.826 30.570 28.738 0.011 0.000 1.379 381 Q HN 0.284 nan 8.270 nan 0.000 0.408 382 V N -0.057 119.784 119.914 -0.121 0.000 3.074 382 V HA 0.836 4.956 4.120 -0.001 0.000 0.314 382 V C -1.250 174.757 176.094 -0.144 0.000 1.117 382 V CA -0.848 61.317 62.300 -0.226 0.000 1.014 382 V CB 2.087 33.661 31.823 -0.415 0.000 1.057 382 V HN 0.820 nan 8.190 nan 0.000 0.438 383 K N 1.719 122.026 120.400 -0.155 0.000 2.501 383 K HA 0.627 4.946 4.320 -0.001 0.000 0.252 383 K C -1.710 174.794 176.600 -0.159 0.000 0.934 383 K CA -0.835 55.375 56.287 -0.129 0.000 0.797 383 K CB 2.289 34.720 32.500 -0.114 0.000 1.270 383 K HN 0.817 nan 8.250 nan 0.000 0.431 384 I N 4.289 124.792 120.570 -0.110 0.000 2.322 384 I HA 0.163 4.333 4.170 -0.001 0.000 0.292 384 I C -0.221 175.822 176.117 -0.123 0.000 1.060 384 I CA -0.546 60.692 61.300 -0.103 0.000 1.309 384 I CB 0.645 38.661 38.000 0.027 0.000 1.415 384 I HN 0.519 nan 8.210 nan 0.000 0.492 385 C N 5.279 124.406 119.300 -0.288 0.000 2.351 385 C HA 0.319 4.779 4.460 -0.001 0.000 0.359 385 C C 0.888 175.838 174.990 -0.065 0.000 1.193 385 C CA -0.533 58.325 59.018 -0.267 0.000 2.270 385 C CB 0.585 27.948 27.740 -0.628 0.000 2.369 385 C HN 0.918 nan 8.230 nan 0.000 0.553 386 N N 0.519 119.251 118.700 0.053 0.000 2.735 386 N HA -0.234 4.505 4.740 -0.001 0.000 0.248 386 N C -0.884 174.738 175.510 0.188 0.000 1.083 386 N CA 1.416 54.544 53.050 0.130 0.000 0.703 386 N CB -1.488 37.122 38.487 0.206 0.000 1.005 386 N HN 0.896 nan 8.380 nan 0.000 0.550 387 Y N -2.212 118.086 120.300 -0.005 0.000 2.452 387 Y HA 0.434 4.984 4.550 -0.001 0.000 0.323 387 Y C -1.976 173.920 175.900 -0.007 0.000 1.244 387 Y CA -0.835 57.265 58.100 0.001 0.000 1.158 387 Y CB 0.992 39.455 38.460 0.004 0.000 1.332 387 Y HN -0.123 nan 8.280 nan 0.000 0.456 388 V N 5.872 125.295 119.914 -0.818 0.000 2.524 388 V HA 0.969 5.088 4.120 -0.001 0.000 0.297 388 V C -0.016 175.612 176.094 -0.776 0.000 1.035 388 V CA 0.197 62.150 62.300 -0.579 0.000 0.867 388 V CB 1.125 32.792 31.823 -0.260 0.000 1.004 388 V HN 1.348 nan 8.190 nan 0.000 0.426 389 G N 5.538 114.020 108.800 -0.530 0.000 2.327 389 G HA2 0.422 4.382 3.960 -0.001 0.000 0.291 389 G HA3 0.422 4.382 3.960 -0.001 0.000 0.291 389 G C -3.543 171.437 174.900 0.132 0.000 1.290 389 G CA -0.799 44.167 45.100 -0.224 0.000 0.857 389 G HN 0.474 nan 8.290 nan 0.000 0.520 390 P HA 0.423 nan 4.420 nan 0.000 0.269 390 P C -0.067 177.561 177.300 0.546 0.000 1.211 390 P CA 1.110 64.432 63.100 0.370 0.000 0.781 390 P CB 1.005 32.944 31.700 0.398 0.000 0.877 391 A N 0.975 124.086 122.820 0.485 0.000 2.599 391 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 391 A C -1.501 176.115 177.584 0.053 0.000 1.055 391 A CA -0.612 51.649 52.037 0.374 0.000 0.683 391 A CB 1.214 20.374 19.000 0.266 0.000 1.278 391 A HN 0.447 nan 8.150 nan 0.000 0.412 392 K N 1.350 121.781 120.400 0.051 0.000 2.376 392 K HA 0.711 5.031 4.320 -0.001 0.000 0.257 392 K C -1.723 174.907 176.600 0.050 0.000 0.939 392 K CA -0.441 55.797 56.287 -0.081 0.000 0.809 392 K CB 1.824 34.239 32.500 -0.142 0.000 1.121 392 K HN 0.553 nan 8.250 nan 0.000 0.425 393 V N 6.196 126.124 119.914 0.023 0.000 2.588 393 V HA 0.473 4.593 4.120 -0.001 0.000 0.304 393 V C -0.226 175.898 176.094 0.051 0.000 1.042 393 V CA -0.872 61.456 62.300 0.047 0.000 0.877 393 V CB 1.426 33.328 31.823 0.132 0.000 0.996 393 V HN 0.748 nan 8.190 nan 0.000 0.425 394 I N 2.409 122.952 120.570 -0.045 0.000 2.603 394 I HA 0.905 5.075 4.170 -0.001 0.000 0.300 394 I C -0.960 175.016 176.117 -0.234 0.000 1.017 394 I CA -1.013 60.199 61.300 -0.147 0.000 1.098 394 I CB 2.309 40.113 38.000 -0.326 0.000 1.279 394 I HN 0.269 nan 8.210 nan 0.000 0.437 395 V N 4.411 124.140 119.914 -0.308 0.000 2.444 395 V HA 0.494 4.614 4.120 -0.001 0.000 0.294 395 V C -0.392 175.473 176.094 -0.383 0.000 1.022 395 V CA -0.389 61.607 62.300 -0.507 0.000 0.850 395 V CB 1.286 32.690 31.823 -0.698 0.000 0.992 395 V HN 0.864 nan 8.190 nan 0.000 0.426 396 Q N 3.907 123.477 119.800 -0.384 0.000 2.413 396 Q HA 0.719 5.059 4.340 -0.001 0.000 0.276 396 Q C -1.294 174.545 176.000 -0.268 0.000 1.099 396 Q CA -0.885 54.766 55.803 -0.253 0.000 0.814 396 Q CB 3.091 31.727 28.738 -0.169 0.000 1.379 396 Q HN 0.574 nan 8.270 nan 0.000 0.436 397 L N 1.672 122.780 121.223 -0.191 0.000 2.375 397 L HA 0.656 4.996 4.340 -0.001 0.000 0.271 397 L C -0.119 176.695 176.870 -0.094 0.000 1.107 397 L CA -0.801 53.926 54.840 -0.188 0.000 0.806 397 L CB 1.101 43.049 42.059 -0.185 0.000 1.146 397 L HN 0.478 nan 8.230 nan 0.000 0.447 398 V N -1.704 118.155 119.914 -0.091 0.000 3.130 398 V HA 0.646 4.766 4.120 -0.001 0.000 0.310 398 V C 0.020 176.147 176.094 0.055 0.000 1.158 398 V CA -0.833 61.463 62.300 -0.008 0.000 1.029 398 V CB 1.580 33.369 31.823 -0.056 0.000 1.057 398 V HN 0.812 nan 8.190 nan 0.000 0.436 399 T N -0.619 114.002 114.554 0.112 0.000 2.766 399 T HA 0.290 4.640 4.350 -0.001 0.000 0.295 399 T C 0.331 175.060 174.700 0.048 0.000 1.024 399 T CA 0.526 62.717 62.100 0.151 0.000 1.018 399 T CB 0.408 69.355 68.868 0.131 0.000 1.002 399 T HN 1.046 nan 8.240 nan 0.000 0.532 400 N N -0.193 118.531 118.700 0.041 0.000 2.458 400 N HA 0.305 5.045 4.740 -0.001 0.000 0.274 400 N C 0.430 175.950 175.510 0.017 0.000 1.242 400 N CA -0.382 52.666 53.050 -0.002 0.000 0.904 400 N CB -0.122 38.336 38.487 -0.050 0.000 1.206 400 N HN 0.847 nan 8.380 nan 0.000 0.510 401 G N 0.165 108.984 108.800 0.032 0.000 2.583 401 G HA2 0.151 4.110 3.960 -0.001 0.000 0.280 401 G HA3 0.151 4.110 3.960 -0.001 0.000 0.280 401 G C 0.924 175.832 174.900 0.013 0.000 1.376 401 G CA -0.360 44.763 45.100 0.038 0.000 1.043 401 G HN 0.274 nan 8.290 nan 0.000 0.538 402 K N -0.540 119.870 120.400 0.017 0.000 2.103 402 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 402 K C 0.129 176.706 176.600 -0.038 0.000 1.052 402 K CA 0.677 56.964 56.287 -0.001 0.000 0.945 402 K CB -0.492 32.016 32.500 0.012 0.000 0.722 402 K HN 0.303 nan 8.250 nan 0.000 0.443 403 N N 2.044 120.708 118.700 -0.061 0.000 2.457 403 N HA 0.210 4.949 4.740 -0.001 0.000 0.250 403 N C -0.722 174.532 175.510 -0.427 0.000 0.982 403 N CA -0.445 52.483 53.050 -0.203 0.000 0.941 403 N CB 1.057 39.451 38.487 -0.155 0.000 1.120 403 N HN 0.006 nan 8.380 nan 0.000 0.505 404 I N 2.485 122.853 120.570 -0.338 0.000 2.683 404 I HA 0.030 4.199 4.170 -0.001 0.000 0.286 404 I C 0.488 176.316 176.117 -0.482 0.000 1.175 404 I CA 0.525 61.652 61.300 -0.287 0.000 1.429 404 I CB -0.635 37.272 38.000 -0.155 0.000 1.371 404 I HN 0.571 nan 8.210 nan 0.000 0.569 405 H N 3.982 123.045 119.070 -0.012 0.000 2.949 405 H HA 0.523 5.078 4.556 -0.001 0.000 0.356 405 H C -0.434 174.880 175.328 -0.023 0.000 1.212 405 H CA -1.018 55.019 56.048 -0.018 0.000 1.136 405 H CB 1.916 31.661 29.762 -0.027 0.000 1.869 405 H HN 0.434 nan 8.280 nan 0.000 0.556 406 L N 1.213 122.510 121.223 0.123 0.000 2.461 406 L HA 0.106 4.445 4.340 -0.001 0.000 0.272 406 L C -0.212 176.670 176.870 0.020 0.000 1.197 406 L CA 0.260 55.128 54.840 0.046 0.000 0.836 406 L CB 0.314 42.382 42.059 0.015 0.000 1.105 406 L HN 0.599 nan 8.230 nan 0.000 0.477 407 H N 1.480 120.510 119.070 -0.067 0.000 2.457 407 H HA 0.309 4.864 4.556 -0.001 0.000 0.335 407 H C 0.625 175.882 175.328 -0.120 0.000 1.115 407 H CA 0.004 55.985 56.048 -0.112 0.000 1.219 407 H CB 1.918 31.599 29.762 -0.136 0.000 1.471 407 H HN 0.710 nan 8.280 nan 0.000 0.491 408 A N 3.681 126.354 122.820 -0.244 0.000 2.070 408 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 408 A C 0.528 178.154 177.584 0.071 0.000 1.159 408 A CA 0.779 52.745 52.037 -0.118 0.000 0.656 408 A CB -0.816 18.055 19.000 -0.216 0.000 0.800 408 A HN 0.854 nan 8.150 nan 0.000 0.453 409 H N -0.534 118.652 119.070 0.194 0.000 2.607 409 H HA 0.402 4.957 4.556 -0.001 0.000 0.367 409 H C -0.278 175.011 175.328 -0.064 0.000 1.181 409 H CA -0.157 55.893 56.048 0.003 0.000 1.402 409 H CB 0.698 30.360 29.762 -0.166 0.000 1.474 409 H HN 0.288 nan 8.280 nan 0.000 0.596 410 S N 2.092 117.806 115.700 0.024 0.000 2.532 410 S HA 0.161 4.630 4.470 -0.001 0.000 0.299 410 S C -0.904 173.646 174.600 -0.083 0.000 1.105 410 S CA -0.783 57.399 58.200 -0.030 0.000 1.018 410 S CB 1.511 64.706 63.200 -0.007 0.000 1.021 410 S HN 0.257 nan 8.310 nan 0.000 0.483 411 L N 3.842 125.010 121.223 -0.093 0.000 2.456 411 L HA 0.399 4.739 4.340 -0.001 0.000 0.277 411 L C -0.095 176.743 176.870 -0.054 0.000 1.124 411 L CA 0.336 55.115 54.840 -0.102 0.000 0.880 411 L CB 0.412 42.393 42.059 -0.130 0.000 1.192 411 L HN 0.553 nan 8.230 nan 0.000 0.463 412 V N 5.013 124.905 119.914 -0.035 0.000 3.019 412 V HA 1.002 5.122 4.120 -0.001 0.000 0.317 412 V C 0.465 176.561 176.094 0.003 0.000 1.094 412 V CA 0.633 62.928 62.300 -0.009 0.000 1.000 412 V CB 1.443 33.267 31.823 0.001 0.000 1.060 412 V HN 0.991 nan 8.190 nan 0.000 0.443 413 G N 3.551 112.351 108.800 0.000 0.000 2.545 413 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.211 413 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.211 413 G C -0.148 174.732 174.900 -0.033 0.000 1.167 413 G CA 0.093 45.186 45.100 -0.012 0.000 1.151 413 G HN 1.011 nan 8.290 nan 0.000 0.581 414 K N 1.355 121.726 120.400 -0.049 0.000 2.436 414 K HA 0.320 4.639 4.320 -0.001 0.000 0.282 414 K C 0.706 177.301 176.600 -0.008 0.000 1.044 414 K CA 0.916 57.138 56.287 -0.109 0.000 1.028 414 K CB -0.553 31.890 32.500 -0.095 0.000 0.919 414 K HN 0.790 nan 8.250 nan 0.000 0.474 415 H N 0.187 119.256 119.070 -0.001 0.000 2.921 415 H HA -0.219 4.336 4.556 -0.001 0.000 0.281 415 H C -0.609 174.729 175.328 0.017 0.000 1.165 415 H CA 0.652 56.706 56.048 0.010 0.000 1.151 415 H CB -1.737 28.037 29.762 0.020 0.000 1.311 415 H HN 0.451 nan 8.280 nan 0.000 0.361 416 C N 0.648 119.998 119.300 0.084 0.000 2.358 416 C HA 0.616 5.075 4.460 -0.001 0.000 0.342 416 C C 0.608 175.619 174.990 0.035 0.000 1.234 416 C CA -0.315 58.734 59.018 0.051 0.000 1.969 416 C CB 1.545 29.298 27.740 0.022 0.000 2.346 416 C HN 0.596 nan 8.230 nan 0.000 0.525 417 E N 1.127 121.347 120.200 0.034 0.000 2.347 417 E HA 0.184 4.534 4.350 -0.001 0.000 0.285 417 E C -1.163 175.455 176.600 0.031 0.000 0.925 417 E CA -0.348 56.071 56.400 0.031 0.000 0.779 417 E CB 0.969 30.694 29.700 0.041 0.000 1.233 417 E HN 0.770 nan 8.360 nan 0.000 0.414 418 D N 3.099 123.513 120.400 0.023 0.000 2.751 418 D HA -0.211 4.429 4.640 -0.001 0.000 0.233 418 D C 0.668 176.978 176.300 0.017 0.000 1.149 418 D CA 1.763 55.777 54.000 0.022 0.000 0.682 418 D CB -1.245 39.573 40.800 0.031 0.000 1.068 418 D HN 1.006 nan 8.370 nan 0.000 0.429 419 G N -1.826 106.977 108.800 0.004 0.000 2.155 419 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.257 419 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.257 419 G C 0.275 175.158 174.900 -0.029 0.000 0.983 419 G CA 0.423 45.515 45.100 -0.014 0.000 0.676 419 G HN 0.619 nan 8.290 nan 0.000 0.528 420 V N 0.163 120.071 119.914 -0.011 0.000 2.531 420 V HA 0.528 4.647 4.120 -0.001 0.000 0.301 420 V C 0.526 176.603 176.094 -0.027 0.000 1.034 420 V CA -0.670 61.609 62.300 -0.035 0.000 0.865 420 V CB 1.732 33.558 31.823 0.005 0.000 0.995 420 V HN 0.529 nan 8.190 nan 0.000 0.424 421 C N 4.944 124.203 119.300 -0.068 0.000 2.394 421 C HA 0.711 5.170 4.460 -0.001 0.000 0.362 421 C C 0.571 175.567 174.990 0.009 0.000 1.268 421 C CA 0.218 59.234 59.018 -0.003 0.000 1.828 421 C CB -0.517 27.206 27.740 -0.028 0.000 2.442 421 C HN 0.964 nan 8.230 nan 0.000 0.549 422 T N 5.961 120.551 114.554 0.060 0.000 2.881 422 T HA 0.584 4.934 4.350 -0.001 0.000 0.291 422 T C -0.377 174.313 174.700 -0.016 0.000 0.990 422 T CA -0.382 61.735 62.100 0.027 0.000 0.976 422 T CB 1.214 70.091 68.868 0.015 0.000 0.970 422 T HN 0.966 nan 8.240 nan 0.000 0.438 423 V N 0.773 120.661 119.914 -0.043 0.000 3.102 423 V HA 0.984 5.103 4.120 -0.001 0.000 0.312 423 V C -0.158 175.839 176.094 -0.163 0.000 1.135 423 V CA -1.128 61.044 62.300 -0.214 0.000 1.022 423 V CB 1.895 33.559 31.823 -0.265 0.000 1.056 423 V HN 0.881 nan 8.190 nan 0.000 0.436 424 T N -0.072 114.356 114.554 -0.209 0.000 2.859 424 T HA 0.824 5.173 4.350 -0.001 0.000 0.281 424 T C 0.003 174.633 174.700 -0.115 0.000 1.005 424 T CA -0.047 61.949 62.100 -0.173 0.000 1.025 424 T CB 1.470 70.228 68.868 -0.183 0.000 0.977 424 T HN 1.860 nan 8.240 nan 0.000 0.458 425 A N 2.710 125.499 122.820 -0.052 0.000 2.391 425 A HA 0.691 5.010 4.320 -0.001 0.000 0.316 425 A C 1.119 178.710 177.584 0.012 0.000 1.381 425 A CA -0.406 51.621 52.037 -0.017 0.000 0.998 425 A CB -0.807 18.214 19.000 0.034 0.000 1.147 425 A HN 1.395 nan 8.150 nan 0.000 0.545 426 G N 3.607 112.396 108.800 -0.019 0.000 2.669 426 G HA2 0.131 4.091 3.960 -0.001 0.000 0.227 426 G HA3 0.131 4.091 3.960 -0.001 0.000 0.227 426 G C -0.665 174.246 174.900 0.019 0.000 1.210 426 G CA -0.035 45.062 45.100 -0.004 0.000 0.855 426 G HN 0.561 nan 8.290 nan 0.000 0.551 427 P HA -0.067 nan 4.420 nan 0.000 0.222 427 P C 1.109 178.390 177.300 -0.031 0.000 1.147 427 P CA 1.161 64.270 63.100 0.014 0.000 0.790 427 P CB 0.339 32.051 31.700 0.020 0.000 0.780 428 K N -0.708 119.675 120.400 -0.029 0.000 2.273 428 K HA 0.082 4.402 4.320 -0.001 0.000 0.206 428 K C 0.753 177.328 176.600 -0.043 0.000 1.072 428 K CA 0.350 56.611 56.287 -0.042 0.000 0.953 428 K CB -0.746 31.735 32.500 -0.033 0.000 1.043 428 K HN 0.063 nan 8.250 nan 0.000 0.477 429 D N 1.711 122.091 120.400 -0.035 0.000 2.325 429 D HA 0.062 4.702 4.640 -0.001 0.000 0.251 429 D C 0.273 176.551 176.300 -0.036 0.000 1.196 429 D CA 0.046 54.024 54.000 -0.038 0.000 0.866 429 D CB 0.760 41.536 40.800 -0.040 0.000 1.101 429 D HN -0.123 nan 8.370 nan 0.000 0.476 430 M N 3.398 122.976 119.600 -0.037 0.000 2.551 430 M HA 0.149 4.629 4.480 -0.001 0.000 0.252 430 M C -0.440 175.832 176.300 -0.048 0.000 1.219 430 M CA -0.302 54.983 55.300 -0.026 0.000 0.978 430 M CB -0.156 32.434 32.600 -0.016 0.000 1.533 430 M HN 0.034 nan 8.290 nan 0.000 0.474 431 V N 0.889 120.765 119.914 -0.063 0.000 2.417 431 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 431 V C -0.094 175.931 176.094 -0.116 0.000 1.024 431 V CA -0.741 61.509 62.300 -0.083 0.000 0.861 431 V CB 2.389 34.169 31.823 -0.072 0.000 0.985 431 V HN 0.009 nan 8.190 nan 0.000 0.436 432 V N 3.576 123.399 119.914 -0.152 0.000 2.680 432 V HA 0.875 4.995 4.120 -0.001 0.000 0.309 432 V C 0.557 176.406 176.094 -0.409 0.000 1.052 432 V CA -0.341 61.785 62.300 -0.289 0.000 0.908 432 V CB 1.887 33.517 31.823 -0.321 0.000 1.001 432 V HN 0.936 nan 8.190 nan 0.000 0.431 433 G N 1.593 110.076 108.800 -0.529 0.000 2.568 433 G HA2 0.749 4.708 3.960 -0.001 0.000 0.313 433 G HA3 0.749 4.708 3.960 -0.001 0.000 0.313 433 G C -1.507 172.887 174.900 -0.843 0.000 1.227 433 G CA -0.443 44.404 45.100 -0.420 0.000 0.979 433 G HN 0.453 nan 8.290 nan 0.000 0.486 434 F N 0.786 120.760 119.950 0.041 0.000 2.809 434 F HA 0.580 5.107 4.527 -0.001 0.000 0.369 434 F C 0.657 176.369 175.800 -0.146 0.000 1.225 434 F CA -0.753 57.243 58.000 -0.006 0.000 1.201 434 F CB 1.321 40.361 39.000 0.065 0.000 1.527 434 F HN 0.639 nan 8.300 nan 0.000 0.565 435 A N 1.243 123.895 122.820 -0.280 0.000 2.252 435 A HA 0.465 4.785 4.320 -0.001 0.000 0.305 435 A C 0.920 178.251 177.584 -0.422 0.000 1.097 435 A CA -0.531 51.005 52.037 -0.835 0.000 0.849 435 A CB 0.266 18.481 19.000 -1.309 0.000 1.142 435 A HN 0.844 nan 8.150 nan 0.000 0.499 436 N N -1.537 116.901 118.700 -0.436 0.000 2.714 436 N HA -0.166 4.574 4.740 -0.001 0.000 0.253 436 N C -1.259 174.200 175.510 -0.085 0.000 1.024 436 N CA -0.016 52.930 53.050 -0.174 0.000 0.726 436 N CB -0.848 37.553 38.487 -0.143 0.000 0.908 436 N HN 0.451 nan 8.380 nan 0.000 0.542 437 L N 1.282 122.458 121.223 -0.079 0.000 2.296 437 L HA 0.698 5.038 4.340 -0.001 0.000 0.286 437 L C 0.812 177.674 176.870 -0.014 0.000 1.023 437 L CA -0.079 54.736 54.840 -0.041 0.000 0.812 437 L CB 1.492 43.524 42.059 -0.044 0.000 1.223 437 L HN 0.219 nan 8.230 nan 0.000 0.421 438 G N 4.442 113.268 108.800 0.045 0.000 2.489 438 G HA2 0.651 4.611 3.960 -0.001 0.000 0.327 438 G HA3 0.651 4.611 3.960 -0.001 0.000 0.327 438 G C -1.202 173.739 174.900 0.068 0.000 1.189 438 G CA -0.429 44.770 45.100 0.166 0.000 0.962 438 G HN 0.332 nan 8.290 nan 0.000 0.486 439 I N 1.424 122.051 120.570 0.095 0.000 2.420 439 I HA 0.244 4.413 4.170 -0.001 0.000 0.282 439 I C -0.592 175.337 176.117 -0.313 0.000 1.019 439 I CA -0.931 60.227 61.300 -0.236 0.000 1.130 439 I CB 1.065 38.703 38.000 -0.603 0.000 1.262 439 I HN 0.213 nan 8.210 nan 0.000 0.454 440 L N 7.020 128.076 121.223 -0.279 0.000 2.315 440 L HA 0.248 4.587 4.340 -0.001 0.000 0.283 440 L C 0.164 176.731 176.870 -0.505 0.000 1.089 440 L CA 0.226 54.919 54.840 -0.245 0.000 0.833 440 L CB 0.032 42.029 42.059 -0.103 0.000 1.170 440 L HN 0.369 nan 8.230 nan 0.000 0.442 441 H N 5.187 123.831 119.070 -0.711 0.000 2.761 441 H HA 0.293 4.848 4.556 -0.001 0.000 0.284 441 H C -0.674 174.377 175.328 -0.463 0.000 1.105 441 H CA -0.553 54.874 56.048 -1.035 0.000 1.352 441 H CB 0.858 29.980 29.762 -1.066 0.000 1.423 441 H HN 0.494 nan 8.280 nan 0.000 0.464 442 V N 3.557 123.675 119.914 0.340 0.000 2.715 442 V HA 0.253 4.373 4.120 -0.001 0.000 0.299 442 V C 0.880 177.190 176.094 0.359 0.000 1.054 442 V CA -0.442 62.033 62.300 0.292 0.000 1.077 442 V CB 0.471 32.444 31.823 0.249 0.000 0.972 442 V HN 0.832 nan 8.190 nan 0.000 0.484 443 T N 1.232 115.971 114.554 0.309 0.000 2.802 443 T HA 0.179 4.529 4.350 -0.001 0.000 0.305 443 T C 0.912 175.758 174.700 0.244 0.000 1.053 443 T CA 0.415 62.714 62.100 0.332 0.000 1.058 443 T CB 0.762 69.768 68.868 0.230 0.000 0.988 443 T HN 0.921 nan 8.240 nan 0.000 0.539 444 K N 0.861 121.388 120.400 0.212 0.000 2.009 444 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 444 K C 2.272 178.940 176.600 0.112 0.000 1.049 444 K CA 1.554 57.932 56.287 0.151 0.000 0.929 444 K CB -0.196 32.373 32.500 0.117 0.000 0.714 444 K HN 0.631 nan 8.250 nan 0.000 0.440 445 K N 0.246 120.704 120.400 0.097 0.000 2.211 445 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 445 K C 1.410 178.066 176.600 0.094 0.000 1.047 445 K CA 1.215 57.550 56.287 0.079 0.000 0.935 445 K CB 0.076 32.612 32.500 0.061 0.000 0.728 445 K HN 0.096 nan 8.250 nan 0.000 0.452 446 K N 0.470 120.935 120.400 0.108 0.000 2.397 446 K HA 0.085 4.405 4.320 -0.001 0.000 0.202 446 K C 1.302 177.962 176.600 0.099 0.000 1.022 446 K CA -0.146 56.204 56.287 0.105 0.000 1.141 446 K CB 0.718 33.278 32.500 0.099 0.000 0.857 446 K HN -0.097 nan 8.250 nan 0.000 0.514 447 V N 0.874 120.850 119.914 0.104 0.000 2.261 447 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 447 V C 1.842 177.969 176.094 0.056 0.000 1.047 447 V CA 1.799 64.136 62.300 0.063 0.000 1.015 447 V CB -0.475 31.378 31.823 0.049 0.000 0.642 447 V HN 0.321 nan 8.190 nan 0.000 0.446 448 F N 1.936 121.869 119.950 -0.029 0.000 2.031 448 F HA -0.262 4.265 4.527 -0.001 0.000 0.295 448 F C 2.734 178.517 175.800 -0.028 0.000 1.133 448 F CA 2.437 60.415 58.000 -0.037 0.000 1.188 448 F CB -0.490 38.492 39.000 -0.030 0.000 0.974 448 F HN 0.371 nan 8.300 nan 0.000 0.473 449 E N -0.755 119.477 120.200 0.054 0.000 2.130 449 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 449 E C 1.864 178.386 176.600 -0.129 0.000 0.998 449 E CA 1.996 58.355 56.400 -0.070 0.000 0.806 449 E CB -1.080 28.675 29.700 0.092 0.000 0.738 449 E HN 0.407 nan 8.360 nan 0.000 0.459 450 T N 1.678 116.193 114.554 -0.066 0.000 2.867 450 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 450 T C 1.660 176.295 174.700 -0.107 0.000 1.057 450 T CA 0.880 62.947 62.100 -0.056 0.000 1.136 450 T CB -0.111 68.755 68.868 -0.003 0.000 0.874 450 T HN 0.163 nan 8.240 nan 0.000 0.466 451 L N 1.251 122.372 121.223 -0.171 0.000 2.156 451 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 451 L C 2.211 178.939 176.870 -0.237 0.000 1.095 451 L CA 1.880 56.601 54.840 -0.198 0.000 0.770 451 L CB -0.722 41.202 42.059 -0.225 0.000 0.914 451 L HN 0.295 nan 8.230 nan 0.000 0.439 452 E N -0.077 119.912 120.200 -0.353 0.000 2.047 452 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 452 E C 2.188 178.678 176.600 -0.183 0.000 0.987 452 E CA 1.304 57.504 56.400 -0.333 0.000 0.799 452 E CB -0.007 29.408 29.700 -0.474 0.000 0.752 452 E HN 0.564 nan 8.360 nan 0.000 0.449 453 A N 0.953 123.685 122.820 -0.147 0.000 1.972 453 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 453 A C 2.084 179.629 177.584 -0.064 0.000 1.169 453 A CA 1.062 53.048 52.037 -0.085 0.000 0.635 453 A CB -0.324 18.640 19.000 -0.060 0.000 0.810 453 A HN 0.078 nan 8.150 nan 0.000 0.446 454 R N -0.833 119.626 120.500 -0.068 0.000 2.093 454 R HA 0.088 4.428 4.340 -0.001 0.000 0.224 454 R C 2.046 178.325 176.300 -0.034 0.000 1.101 454 R CA 1.395 57.471 56.100 -0.039 0.000 0.979 454 R CB -0.568 29.711 30.300 -0.035 0.000 0.877 454 R HN 0.675 nan 8.270 nan 0.000 0.441 455 M N -0.400 119.164 119.600 -0.058 0.000 2.296 455 M HA -0.064 4.415 4.480 -0.001 0.000 0.265 455 M C 1.905 178.176 176.300 -0.047 0.000 1.064 455 M CA 1.428 56.700 55.300 -0.047 0.000 1.109 455 M CB -0.378 32.183 32.600 -0.065 0.000 1.396 455 M HN -0.045 nan 8.290 nan 0.000 0.430 456 T N 0.339 114.858 114.554 -0.058 0.000 2.732 456 T HA -0.107 4.243 4.350 -0.001 0.000 0.261 456 T C 1.662 176.329 174.700 -0.054 0.000 1.040 456 T CA 1.322 63.389 62.100 -0.055 0.000 1.145 456 T CB -0.169 68.666 68.868 -0.054 0.000 0.866 456 T HN 0.421 nan 8.240 nan 0.000 0.427 457 E N 0.804 120.977 120.200 -0.045 0.000 2.160 457 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 457 E C 2.272 178.837 176.600 -0.058 0.000 0.991 457 E CA 0.954 57.327 56.400 -0.045 0.000 0.810 457 E CB -0.132 29.559 29.700 -0.014 0.000 0.742 457 E HN 0.458 nan 8.360 nan 0.000 0.466 458 A N -0.266 122.542 122.820 -0.021 0.000 2.016 458 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 458 A C 2.123 179.676 177.584 -0.051 0.000 1.162 458 A CA 0.682 52.727 52.037 0.014 0.000 0.662 458 A CB -0.192 18.842 19.000 0.057 0.000 0.812 458 A HN 0.352 nan 8.150 nan 0.000 0.450 459 C N -1.016 118.241 119.300 -0.072 0.000 2.533 459 C HA 0.251 4.710 4.460 -0.001 0.000 0.272 459 C C 2.396 177.315 174.990 -0.118 0.000 1.371 459 C CA 0.078 59.038 59.018 -0.096 0.000 1.758 459 C CB -1.037 26.650 27.740 -0.087 0.000 1.972 459 C HN 0.611 nan 8.230 nan 0.000 0.522 460 I N 0.861 121.357 120.570 -0.124 0.000 2.277 460 I HA -0.108 4.062 4.170 -0.001 0.000 0.243 460 I C 2.503 178.499 176.117 -0.200 0.000 1.094 460 I CA 1.164 62.387 61.300 -0.128 0.000 1.393 460 I CB -0.384 37.553 38.000 -0.104 0.000 1.078 460 I HN 0.242 nan 8.210 nan 0.000 0.417 461 R N 0.928 121.233 120.500 -0.325 0.000 2.193 461 R HA 0.087 4.427 4.340 -0.001 0.000 0.213 461 R C 1.377 177.354 176.300 -0.538 0.000 1.055 461 R CA 0.950 56.719 56.100 -0.551 0.000 0.995 461 R CB -0.546 29.133 30.300 -1.035 0.000 0.893 461 R HN 0.513 nan 8.270 nan 0.000 0.459 462 G N 0.749 109.340 108.800 -0.348 0.000 2.132 462 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.228 462 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.228 462 G C -0.607 174.299 174.900 0.010 0.000 1.000 462 G CA -0.314 44.685 45.100 -0.168 0.000 0.693 462 G HN 0.219 nan 8.290 nan 0.000 0.515 463 Y N 1.116 121.422 120.300 0.010 0.000 2.573 463 Y HA 0.314 4.864 4.550 -0.001 0.000 0.346 463 Y C 1.232 177.175 175.900 0.073 0.000 1.198 463 Y CA -0.838 57.320 58.100 0.097 0.000 1.627 463 Y CB -0.855 37.650 38.460 0.075 0.000 1.457 463 Y HN 0.423 nan 8.280 nan 0.000 0.483 464 N N 0.822 119.670 118.700 0.247 0.000 2.727 464 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 464 N C -2.294 173.253 175.510 0.062 0.000 1.048 464 N CA 0.358 53.480 53.050 0.121 0.000 0.714 464 N CB -0.759 37.775 38.487 0.078 0.000 0.959 464 N HN 0.370 nan 8.380 nan 0.000 0.544 465 P HA -0.179 nan 4.420 nan 0.000 0.216 465 P C 1.716 179.002 177.300 -0.024 0.000 1.153 465 P CA 1.779 64.869 63.100 -0.016 0.000 0.858 465 P CB -0.093 31.556 31.700 -0.085 0.000 0.789 466 G N -0.617 108.161 108.800 -0.036 0.000 2.418 466 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 466 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 466 G C 1.246 176.132 174.900 -0.024 0.000 1.158 466 G CA 0.729 45.803 45.100 -0.043 0.000 0.771 466 G HN 0.158 nan 8.290 nan 0.000 0.545 467 L N -0.001 121.215 121.223 -0.012 0.000 2.072 467 L HA 0.166 4.506 4.340 -0.001 0.000 0.205 467 L C 2.715 179.575 176.870 -0.017 0.000 1.079 467 L CA 1.068 55.895 54.840 -0.022 0.000 0.752 467 L CB -0.602 41.443 42.059 -0.024 0.000 0.906 467 L HN 0.162 nan 8.230 nan 0.000 0.436 468 L N -2.446 118.785 121.223 0.013 0.000 2.298 468 L HA 0.043 4.383 4.340 -0.001 0.000 0.209 468 L C 2.103 179.048 176.870 0.123 0.000 1.084 468 L CA 0.066 54.934 54.840 0.048 0.000 0.816 468 L CB -0.239 41.839 42.059 0.032 0.000 0.967 468 L HN 0.002 nan 8.230 nan 0.000 0.460 469 V N -1.784 118.183 119.914 0.089 0.000 2.391 469 V HA 0.035 4.155 4.120 -0.001 0.000 0.237 469 V C 0.146 176.348 176.094 0.180 0.000 1.046 469 V CA 0.750 63.108 62.300 0.096 0.000 1.053 469 V CB -0.115 31.732 31.823 0.041 0.000 0.704 469 V HN 0.384 nan 8.190 nan 0.000 0.475 470 H N -2.053 117.026 119.070 0.014 0.000 3.123 470 H HA 0.359 4.914 4.556 -0.001 0.000 0.346 470 H C 0.731 176.065 175.328 0.010 0.000 1.138 470 H CA -0.268 55.792 56.048 0.020 0.000 1.273 470 H CB 1.631 31.397 29.762 0.007 0.000 1.926 470 H HN -0.047 nan 8.280 nan 0.000 0.524 471 S N 2.021 117.431 115.700 -0.483 0.000 2.393 471 S HA -0.265 4.204 4.470 -0.001 0.000 0.235 471 S C 0.731 175.173 174.600 -0.264 0.000 1.061 471 S CA 2.215 60.206 58.200 -0.349 0.000 1.129 471 S CB -0.412 62.583 63.200 -0.341 0.000 1.011 471 S HN 0.843 nan 8.310 nan 0.000 0.436 472 D N 0.203 120.393 120.400 -0.350 0.000 2.676 472 D HA 0.220 4.860 4.640 -0.001 0.000 0.239 472 D C 0.384 176.717 176.300 0.057 0.000 1.213 472 D CA 0.007 53.978 54.000 -0.049 0.000 0.835 472 D CB 0.051 40.870 40.800 0.033 0.000 1.009 472 D HN 0.197 nan 8.370 nan 0.000 0.479 473 L N -0.748 120.416 121.223 -0.098 0.000 3.086 473 L HA 0.472 4.812 4.340 -0.001 0.000 0.274 473 L C 1.826 178.448 176.870 -0.413 0.000 1.184 473 L CA 0.051 54.690 54.840 -0.336 0.000 1.002 473 L CB 0.143 42.105 42.059 -0.162 0.000 1.383 473 L HN 0.174 nan 8.230 nan 0.000 0.582 474 A N -0.512 122.205 122.820 -0.172 0.000 2.178 474 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 474 A C 1.738 179.299 177.584 -0.038 0.000 1.157 474 A CA 1.486 53.473 52.037 -0.083 0.000 0.689 474 A CB -0.918 18.072 19.000 -0.016 0.000 0.787 474 A HN 0.651 nan 8.150 nan 0.000 0.465 475 Y N -1.695 118.610 120.300 0.007 0.000 2.561 475 Y HA 0.384 4.934 4.550 -0.001 0.000 0.291 475 Y C 0.461 176.364 175.900 0.005 0.000 1.141 475 Y CA -0.355 57.749 58.100 0.006 0.000 1.303 475 Y CB -0.564 37.899 38.460 0.004 0.000 1.015 475 Y HN 0.088 nan 8.280 nan 0.000 0.547 476 L N 3.477 124.549 121.223 -0.252 0.000 2.397 476 L HA 0.273 4.613 4.340 -0.001 0.000 0.263 476 L C -0.553 176.275 176.870 -0.070 0.000 1.136 476 L CA -0.199 54.553 54.840 -0.147 0.000 1.019 476 L CB 0.128 42.012 42.059 -0.290 0.000 1.352 476 L HN 0.177 nan 8.230 nan 0.000 0.420 477 Q N 1.832 121.629 119.800 -0.005 0.000 2.293 477 Q HA 0.362 4.702 4.340 -0.001 0.000 0.261 477 Q C 0.188 176.170 176.000 -0.029 0.000 0.960 477 Q CA -0.539 55.268 55.803 0.006 0.000 0.882 477 Q CB 2.237 31.002 28.738 0.044 0.000 1.275 477 Q HN 0.539 nan 8.270 nan 0.000 0.445 478 A N 3.611 126.386 122.820 -0.074 0.000 3.157 478 A HA -0.092 4.228 4.320 -0.001 0.000 0.290 478 A C 0.204 177.721 177.584 -0.111 0.000 1.945 478 A CA 0.431 52.371 52.037 -0.162 0.000 1.315 478 A CB -0.456 18.346 19.000 -0.331 0.000 0.895 478 A HN 0.409 nan 8.150 nan 0.000 0.588 479 E N 1.359 121.518 120.200 -0.068 0.000 2.232 479 E HA 0.283 4.632 4.350 -0.001 0.000 0.296 479 E C 1.209 177.782 176.600 -0.044 0.000 1.372 479 E CA 0.459 56.835 56.400 -0.040 0.000 1.527 479 E CB -0.308 29.383 29.700 -0.016 0.000 1.424 479 E HN 1.066 nan 8.360 nan 0.000 0.485 480 G N 1.017 109.783 108.800 -0.056 0.000 2.168 480 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.257 480 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.257 480 G C 0.648 175.517 174.900 -0.052 0.000 0.997 480 G CA 0.375 45.451 45.100 -0.041 0.000 0.708 480 G HN 0.856 nan 8.290 nan 0.000 0.520 481 G N -1.596 107.155 108.800 -0.080 0.000 2.441 481 G HA2 0.473 4.432 3.960 -0.001 0.000 0.233 481 G HA3 0.473 4.432 3.960 -0.001 0.000 0.233 481 G C 0.522 175.375 174.900 -0.079 0.000 1.703 481 G CA 0.563 45.608 45.100 -0.091 0.000 1.020 481 G HN 1.829 nan 8.290 nan 0.000 0.600 482 G N 0.935 109.675 108.800 -0.099 0.000 2.472 482 G HA2 0.463 4.422 3.960 -0.001 0.000 0.291 482 G HA3 0.463 4.422 3.960 -0.001 0.000 0.291 482 G C 0.370 175.240 174.900 -0.049 0.000 0.898 482 G CA 0.803 45.865 45.100 -0.064 0.000 1.645 482 G HN 1.145 nan 8.290 nan 0.000 0.459 483 D N -0.299 120.090 120.400 -0.018 0.000 3.187 483 D HA -0.168 4.472 4.640 -0.001 0.000 0.244 483 D C 1.264 177.548 176.300 -0.027 0.000 1.114 483 D CA 0.592 54.592 54.000 -0.000 0.000 0.920 483 D CB -0.466 40.356 40.800 0.036 0.000 0.970 483 D HN 0.618 nan 8.370 nan 0.000 0.418 484 R N 0.439 120.919 120.500 -0.034 0.000 2.293 484 R HA -0.071 4.268 4.340 -0.001 0.000 0.219 484 R C 0.167 176.448 176.300 -0.031 0.000 1.091 484 R CA 1.240 57.313 56.100 -0.044 0.000 1.004 484 R CB 0.289 30.565 30.300 -0.039 0.000 0.865 484 R HN 0.473 nan 8.270 nan 0.000 0.469 485 Q N 0.583 120.374 119.800 -0.016 0.000 2.337 485 Q HA 0.213 4.553 4.340 -0.001 0.000 0.264 485 Q C -1.585 174.417 176.000 0.004 0.000 1.007 485 Q CA -0.879 54.919 55.803 -0.009 0.000 0.727 485 Q CB 1.964 30.699 28.738 -0.005 0.000 1.256 485 Q HN 0.020 nan 8.270 nan 0.000 0.467 486 L N 2.519 123.743 121.223 0.001 0.000 2.410 486 L HA 0.124 4.464 4.340 -0.001 0.000 0.273 486 L C 1.214 178.097 176.870 0.022 0.000 1.152 486 L CA 0.627 55.476 54.840 0.015 0.000 0.855 486 L CB 0.658 42.717 42.059 0.000 0.000 1.129 486 L HN 0.664 nan 8.230 nan 0.000 0.463 487 T N -1.165 113.414 114.554 0.041 0.000 2.715 487 T HA 0.105 4.455 4.350 -0.001 0.000 0.320 487 T C 0.716 175.433 174.700 0.029 0.000 1.046 487 T CA -0.241 61.880 62.100 0.035 0.000 0.983 487 T CB 0.438 69.333 68.868 0.045 0.000 1.183 487 T HN 0.561 nan 8.240 nan 0.000 0.522 488 D N -1.143 119.271 120.400 0.024 0.000 2.271 488 D HA 0.091 4.731 4.640 -0.001 0.000 0.206 488 D C 2.128 178.443 176.300 0.025 0.000 0.967 488 D CA 0.179 54.191 54.000 0.019 0.000 0.867 488 D CB -0.012 40.796 40.800 0.014 0.000 0.960 488 D HN 0.330 nan 8.370 nan 0.000 0.509 489 R N 1.020 121.540 120.500 0.034 0.000 2.193 489 R HA 0.012 4.351 4.340 -0.001 0.000 0.213 489 R C 1.260 177.595 176.300 0.059 0.000 1.055 489 R CA 0.800 56.924 56.100 0.041 0.000 0.995 489 R CB 0.075 30.401 30.300 0.044 0.000 0.893 489 R HN 0.317 nan 8.270 nan 0.000 0.459 490 E N 0.071 120.313 120.200 0.070 0.000 2.076 490 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 490 E C 1.817 178.436 176.600 0.031 0.000 0.979 490 E CA 0.799 57.245 56.400 0.076 0.000 0.807 490 E CB 0.060 29.816 29.700 0.093 0.000 0.761 490 E HN 0.256 nan 8.360 nan 0.000 0.454 491 K N 0.755 121.166 120.400 0.019 0.000 2.209 491 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 491 K C 1.906 178.505 176.600 -0.002 0.000 1.048 491 K CA 0.774 57.062 56.287 0.002 0.000 0.940 491 K CB 0.094 32.596 32.500 0.003 0.000 0.729 491 K HN 0.053 nan 8.250 nan 0.000 0.451 492 E N 0.706 120.910 120.200 0.007 0.000 2.112 492 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 492 E C 2.015 178.604 176.600 -0.019 0.000 0.979 492 E CA 0.609 57.010 56.400 0.001 0.000 0.814 492 E CB 0.064 29.770 29.700 0.009 0.000 0.762 492 E HN 0.228 nan 8.360 nan 0.000 0.460 493 I N 1.392 121.952 120.570 -0.017 0.000 2.252 493 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 493 I C 2.306 178.369 176.117 -0.089 0.000 1.102 493 I CA 0.800 62.062 61.300 -0.063 0.000 1.385 493 I CB -0.751 37.257 38.000 0.013 0.000 1.064 493 I HN 0.065 nan 8.210 nan 0.000 0.414 494 I N 0.634 121.173 120.570 -0.050 0.000 2.179 494 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 494 I C 2.585 178.657 176.117 -0.076 0.000 1.088 494 I CA 1.403 62.664 61.300 -0.065 0.000 1.357 494 I CB -1.229 36.736 38.000 -0.058 0.000 1.051 494 I HN 0.189 nan 8.210 nan 0.000 0.409 495 R N 0.406 120.882 120.500 -0.040 0.000 2.189 495 R HA -0.127 4.212 4.340 -0.001 0.000 0.223 495 R C 2.238 178.561 176.300 0.038 0.000 1.092 495 R CA 0.929 57.036 56.100 0.012 0.000 0.989 495 R CB -0.044 30.287 30.300 0.050 0.000 0.876 495 R HN 0.503 nan 8.270 nan 0.000 0.457 496 Q N -1.661 118.123 119.800 -0.026 0.000 2.302 496 Q HA 0.115 4.454 4.340 -0.001 0.000 0.202 496 Q C 1.824 177.777 176.000 -0.078 0.000 0.936 496 Q CA 0.944 56.719 55.803 -0.047 0.000 0.886 496 Q CB 0.371 29.050 28.738 -0.097 0.000 0.986 496 Q HN 0.329 nan 8.270 nan 0.000 0.487 497 A N 0.978 123.731 122.820 -0.112 0.000 1.903 497 A HA 0.097 4.417 4.320 -0.001 0.000 0.213 497 A C 2.238 179.765 177.584 -0.095 0.000 1.185 497 A CA 1.103 53.067 52.037 -0.120 0.000 0.628 497 A CB -0.536 18.398 19.000 -0.111 0.000 0.830 497 A HN 0.326 nan 8.150 nan 0.000 0.446 498 A N -0.381 122.384 122.820 -0.092 0.000 1.851 498 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 498 A C 2.327 179.957 177.584 0.077 0.000 1.195 498 A CA 2.013 53.968 52.037 -0.135 0.000 0.622 498 A CB -1.295 17.466 19.000 -0.397 0.000 0.831 498 A HN 0.870 nan 8.150 nan 0.000 0.444 499 V N -0.534 119.560 119.914 0.300 0.000 2.407 499 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 499 V C 2.551 178.696 176.094 0.086 0.000 1.055 499 V CA 2.929 65.419 62.300 0.317 0.000 1.049 499 V CB -0.445 31.507 31.823 0.214 0.000 0.662 499 V HN 0.698 nan 8.190 nan 0.000 0.455 500 Q N -0.402 119.407 119.800 0.016 0.000 2.172 500 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 500 Q C 2.204 178.158 176.000 -0.076 0.000 0.964 500 Q CA 1.810 57.591 55.803 -0.036 0.000 0.855 500 Q CB -0.181 28.522 28.738 -0.057 0.000 0.918 500 Q HN 0.750 nan 8.270 nan 0.000 0.444 501 Q N -1.297 118.434 119.800 -0.115 0.000 2.331 501 Q HA -0.024 4.316 4.340 -0.001 0.000 0.203 501 Q C 1.431 177.362 176.000 -0.114 0.000 0.944 501 Q CA 1.407 57.094 55.803 -0.192 0.000 0.892 501 Q CB 0.447 29.011 28.738 -0.290 0.000 0.983 501 Q HN 0.520 nan 8.270 nan 0.000 0.482 502 T N -0.964 113.571 114.554 -0.032 0.000 3.088 502 T HA -0.037 4.313 4.350 -0.001 0.000 0.259 502 T C 1.520 176.217 174.700 -0.006 0.000 1.122 502 T CA 0.599 62.702 62.100 0.005 0.000 1.095 502 T CB -0.081 68.874 68.868 0.144 0.000 0.930 502 T HN 0.327 nan 8.240 nan 0.000 0.508 503 K N 0.917 121.307 120.400 -0.016 0.000 2.432 503 K HA 0.097 4.417 4.320 -0.001 0.000 0.196 503 K C 0.515 177.102 176.600 -0.021 0.000 1.038 503 K CA 0.622 56.898 56.287 -0.019 0.000 0.986 503 K CB 0.338 32.825 32.500 -0.021 0.000 0.782 503 K HN 0.100 nan 8.250 nan 0.000 0.485 504 E N 1.108 121.288 120.200 -0.034 0.000 3.544 504 E HA 0.199 4.548 4.350 -0.001 0.000 0.264 504 E C -1.690 174.887 176.600 -0.040 0.000 1.225 504 E CA 0.030 56.415 56.400 -0.026 0.000 1.045 504 E CB 0.950 30.642 29.700 -0.014 0.000 1.338 504 E HN 0.289 nan 8.360 nan 0.000 0.395 505 M N 1.298 120.863 119.600 -0.057 0.000 2.243 505 M HA 0.321 4.801 4.480 -0.001 0.000 0.324 505 M C -1.009 175.255 176.300 -0.060 0.000 1.031 505 M CA -0.613 54.626 55.300 -0.103 0.000 0.949 505 M CB 1.404 33.881 32.600 -0.204 0.000 1.615 505 M HN -0.113 nan 8.290 nan 0.000 0.430 506 D N 4.504 124.895 120.400 -0.016 0.000 2.316 506 D HA 0.182 4.822 4.640 -0.001 0.000 0.245 506 D C 0.204 176.552 176.300 0.079 0.000 1.171 506 D CA -0.218 53.809 54.000 0.046 0.000 0.856 506 D CB 1.208 42.049 40.800 0.068 0.000 1.090 506 D HN 0.587 nan 8.370 nan 0.000 0.476 507 L N 2.751 124.022 121.223 0.080 0.000 2.591 507 L HA 0.079 4.418 4.340 -0.001 0.000 0.228 507 L C 1.616 178.608 176.870 0.203 0.000 1.133 507 L CA 0.619 55.507 54.840 0.078 0.000 0.880 507 L CB -0.097 42.077 42.059 0.191 0.000 1.033 507 L HN 0.260 nan 8.230 nan 0.000 0.450 508 S N -1.363 114.450 115.700 0.188 0.000 2.601 508 S HA 0.432 4.902 4.470 -0.001 0.000 0.244 508 S C -0.122 174.533 174.600 0.093 0.000 1.001 508 S CA -0.131 58.159 58.200 0.150 0.000 0.984 508 S CB 0.445 63.718 63.200 0.122 0.000 0.842 508 S HN -0.027 nan 8.310 nan 0.000 0.474 509 V N 0.275 120.271 119.914 0.137 0.000 3.077 509 V HA 0.641 4.760 4.120 -0.001 0.000 0.299 509 V C -0.808 175.249 176.094 -0.061 0.000 1.276 509 V CA -0.736 61.545 62.300 -0.031 0.000 0.993 509 V CB 1.992 33.690 31.823 -0.209 0.000 1.076 509 V HN -0.014 nan 8.190 nan 0.000 0.434 510 V N 2.996 122.827 119.914 -0.139 0.000 3.226 510 V HA 0.768 4.888 4.120 -0.001 0.000 0.304 510 V C -1.541 174.435 176.094 -0.197 0.000 1.336 510 V CA -0.665 61.463 62.300 -0.288 0.000 1.066 510 V CB 2.948 34.461 31.823 -0.517 0.000 1.087 510 V HN 0.967 nan 8.190 nan 0.000 0.451 511 R N 2.049 122.432 120.500 -0.195 0.000 2.698 511 R HA 0.662 5.002 4.340 -0.001 0.000 0.275 511 R C -1.661 174.517 176.300 -0.203 0.000 1.001 511 R CA -0.769 55.241 56.100 -0.150 0.000 0.896 511 R CB 2.139 32.377 30.300 -0.103 0.000 1.218 511 R HN 0.530 nan 8.270 nan 0.000 0.462 512 L N 2.234 123.318 121.223 -0.232 0.000 2.379 512 L HA 0.603 4.942 4.340 -0.001 0.000 0.269 512 L C -0.115 176.488 176.870 -0.445 0.000 1.084 512 L CA -0.594 53.986 54.840 -0.435 0.000 0.802 512 L CB 1.274 42.975 42.059 -0.596 0.000 1.175 512 L HN 0.513 nan 8.230 nan 0.000 0.448 513 M N 2.364 121.604 119.600 -0.600 0.000 2.224 513 M HA 0.479 4.959 4.480 -0.001 0.000 0.281 513 M C -1.804 174.176 176.300 -0.535 0.000 1.025 513 M CA -0.305 54.758 55.300 -0.394 0.000 0.954 513 M CB 1.435 33.906 32.600 -0.216 0.000 1.639 513 M HN 0.251 nan 8.290 nan 0.000 0.461 514 F N 1.908 121.746 119.950 -0.187 0.000 2.422 514 F HA 0.716 5.243 4.527 -0.001 0.000 0.333 514 F C 0.224 175.901 175.800 -0.205 0.000 1.095 514 F CA -0.503 57.369 58.000 -0.213 0.000 1.038 514 F CB 2.043 40.931 39.000 -0.186 0.000 1.156 514 F HN 0.382 nan 8.300 nan 0.000 0.483 515 T N 1.690 116.186 114.554 -0.097 0.000 2.916 515 T HA 0.742 5.092 4.350 -0.001 0.000 0.298 515 T C -0.975 173.482 174.700 -0.406 0.000 1.031 515 T CA -0.743 61.189 62.100 -0.280 0.000 0.993 515 T CB 1.706 70.356 68.868 -0.363 0.000 1.045 515 T HN 0.761 nan 8.240 nan 0.000 0.454 516 A N 2.563 125.104 122.820 -0.465 0.000 2.342 516 A HA 0.881 5.201 4.320 -0.001 0.000 0.323 516 A C -1.383 175.867 177.584 -0.557 0.000 1.125 516 A CA -0.587 51.220 52.037 -0.384 0.000 0.785 516 A CB 0.545 19.438 19.000 -0.179 0.000 1.221 516 A HN 0.666 nan 8.150 nan 0.000 0.463 517 F N 1.719 121.693 119.950 0.039 0.000 2.467 517 F HA 0.551 5.077 4.527 -0.001 0.000 0.336 517 F C -0.059 175.825 175.800 0.140 0.000 1.123 517 F CA -0.537 57.516 58.000 0.088 0.000 0.964 517 F CB 1.742 40.836 39.000 0.156 0.000 1.136 517 F HN 0.366 nan 8.300 nan 0.000 0.447 518 L N 5.354 126.690 121.223 0.188 0.000 2.334 518 L HA 0.534 4.873 4.340 -0.001 0.000 0.275 518 L C -2.221 174.644 176.870 -0.009 0.000 1.036 518 L CA -2.257 52.594 54.840 0.018 0.000 0.807 518 L CB 1.709 43.566 42.059 -0.336 0.000 1.231 518 L HN 0.328 nan 8.230 nan 0.000 0.438 519 P HA -0.002 nan 4.420 nan 0.000 0.265 519 P C -1.335 175.858 177.300 -0.179 0.000 1.193 519 P CA -0.186 62.667 63.100 -0.412 0.000 0.765 519 P CB 0.698 32.051 31.700 -0.579 0.000 0.823 520 D N 1.322 121.630 120.400 -0.154 0.000 2.496 520 D HA 0.030 4.669 4.640 -0.001 0.000 0.283 520 D C 1.476 177.734 176.300 -0.071 0.000 1.214 520 D CA -0.423 53.531 54.000 -0.077 0.000 1.089 520 D CB -0.708 40.061 40.800 -0.051 0.000 1.141 520 D HN 0.293 nan 8.370 nan 0.000 0.580 521 S N -1.236 114.438 115.700 -0.043 0.000 2.370 521 S HA -0.243 4.227 4.470 -0.001 0.000 0.226 521 S C 1.952 176.528 174.600 -0.041 0.000 1.033 521 S CA 2.108 60.288 58.200 -0.033 0.000 1.011 521 S CB -1.600 61.589 63.200 -0.020 0.000 0.852 521 S HN 0.772 nan 8.310 nan 0.000 0.457 522 T N -2.264 112.262 114.554 -0.047 0.000 3.023 522 T HA 0.412 4.761 4.350 -0.001 0.000 0.266 522 T C 1.717 176.375 174.700 -0.069 0.000 1.093 522 T CA 1.312 63.385 62.100 -0.046 0.000 1.129 522 T CB -0.418 68.429 68.868 -0.035 0.000 0.899 522 T HN 1.234 nan 8.240 nan 0.000 0.491 523 G N 0.340 109.069 108.800 -0.118 0.000 2.253 523 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.209 523 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.209 523 G C 0.259 174.962 174.900 -0.327 0.000 0.997 523 G CA -0.025 44.955 45.100 -0.201 0.000 0.640 523 G HN 0.682 nan 8.290 nan 0.000 0.496 524 S N 1.500 117.093 115.700 -0.178 0.000 2.498 524 S HA 0.466 4.936 4.470 -0.001 0.000 0.281 524 S C 0.186 174.709 174.600 -0.128 0.000 1.265 524 S CA -0.267 57.878 58.200 -0.092 0.000 1.071 524 S CB -0.002 63.189 63.200 -0.016 0.000 0.894 524 S HN 0.298 nan 8.310 nan 0.000 0.491 525 F N 2.957 122.916 119.950 0.014 0.000 2.531 525 F HA 0.114 4.641 4.527 -0.001 0.000 0.340 525 F C 1.902 177.689 175.800 -0.022 0.000 1.247 525 F CA -0.296 57.732 58.000 0.046 0.000 1.027 525 F CB -0.769 38.290 39.000 0.097 0.000 1.241 525 F HN 0.682 nan 8.300 nan 0.000 0.622 526 T N -1.351 113.259 114.554 0.094 0.000 2.958 526 T HA 0.173 4.523 4.350 -0.001 0.000 0.256 526 T C 0.814 175.615 174.700 0.169 0.000 0.983 526 T CA -0.443 61.675 62.100 0.031 0.000 0.924 526 T CB 0.103 68.964 68.868 -0.011 0.000 1.136 526 T HN 0.300 nan 8.240 nan 0.000 0.506 527 R N 2.411 123.017 120.500 0.177 0.000 2.345 527 R HA 0.335 4.674 4.340 -0.001 0.000 0.331 527 R C 0.011 176.466 176.300 0.258 0.000 1.067 527 R CA -0.235 55.957 56.100 0.153 0.000 0.962 527 R CB 0.557 30.882 30.300 0.041 0.000 0.987 527 R HN 0.331 nan 8.270 nan 0.000 0.451 528 R N 4.264 124.926 120.500 0.270 0.000 2.297 528 R HA 0.286 4.626 4.340 -0.001 0.000 0.308 528 R C -0.454 175.834 176.300 -0.021 0.000 1.029 528 R CA -0.399 55.787 56.100 0.142 0.000 0.929 528 R CB 0.642 31.114 30.300 0.288 0.000 1.046 528 R HN 0.459 nan 8.270 nan 0.000 0.461 529 L N 2.228 123.369 121.223 -0.137 0.000 2.387 529 L HA 0.322 4.662 4.340 -0.001 0.000 0.266 529 L C 0.473 177.295 176.870 -0.080 0.000 1.059 529 L CA -1.013 53.774 54.840 -0.088 0.000 0.801 529 L CB 1.279 43.276 42.059 -0.103 0.000 1.223 529 L HN 0.543 nan 8.230 nan 0.000 0.456 530 E N 3.478 123.662 120.200 -0.027 0.000 2.614 530 E HA 0.025 4.374 4.350 -0.001 0.000 0.245 530 E C -2.121 174.458 176.600 -0.035 0.000 1.039 530 E CA -1.078 55.312 56.400 -0.017 0.000 0.948 530 E CB 0.252 29.960 29.700 0.014 0.000 0.937 530 E HN 0.232 nan 8.360 nan 0.000 0.498 531 P HA 0.046 nan 4.420 nan 0.000 0.272 531 P C -0.376 176.918 177.300 -0.009 0.000 1.223 531 P CA -0.214 62.851 63.100 -0.058 0.000 0.784 531 P CB 1.165 32.817 31.700 -0.079 0.000 0.923 532 V N 2.860 122.793 119.914 0.033 0.000 2.735 532 V HA 0.455 4.575 4.120 -0.001 0.000 0.310 532 V C -0.402 175.759 176.094 0.111 0.000 1.061 532 V CA -0.917 61.422 62.300 0.065 0.000 0.913 532 V CB 2.134 33.997 31.823 0.066 0.000 1.005 532 V HN 0.455 nan 8.190 nan 0.000 0.428 533 V N 3.987 123.940 119.914 0.064 0.000 2.532 533 V HA 0.869 4.988 4.120 -0.001 0.000 0.295 533 V C 0.250 176.393 176.094 0.081 0.000 1.041 533 V CA 0.141 62.465 62.300 0.040 0.000 0.926 533 V CB 1.219 33.036 31.823 -0.010 0.000 0.992 533 V HN 1.146 nan 8.190 nan 0.000 0.457 534 S N 2.283 118.035 115.700 0.088 0.000 2.713 534 S HA 0.446 4.916 4.470 -0.001 0.000 0.277 534 S C -0.112 174.518 174.600 0.051 0.000 1.168 534 S CA -0.599 57.667 58.200 0.109 0.000 0.994 534 S CB 0.902 64.197 63.200 0.157 0.000 1.054 534 S HN 0.823 nan 8.310 nan 0.000 0.555 535 D N 0.872 121.309 120.400 0.062 0.000 2.363 535 D HA 0.509 5.149 4.640 -0.001 0.000 0.240 535 D C 0.379 176.701 176.300 0.036 0.000 1.236 535 D CA 0.254 54.290 54.000 0.059 0.000 0.927 535 D CB 0.348 41.197 40.800 0.081 0.000 1.150 535 D HN 0.838 nan 8.370 nan 0.000 0.458 536 A N 0.640 123.480 122.820 0.034 0.000 2.322 536 A HA 0.521 4.841 4.320 -0.001 0.000 0.269 536 A C 0.039 177.576 177.584 -0.078 0.000 1.094 536 A CA -0.311 51.673 52.037 -0.089 0.000 0.807 536 A CB 0.275 19.151 19.000 -0.206 0.000 1.047 536 A HN 0.499 nan 8.150 nan 0.000 0.487 537 I N 0.573 121.032 120.570 -0.184 0.000 2.474 537 I HA 0.345 4.515 4.170 -0.001 0.000 0.294 537 I C -1.430 174.612 176.117 -0.126 0.000 1.005 537 I CA -0.315 61.004 61.300 0.031 0.000 1.113 537 I CB 1.716 39.827 38.000 0.184 0.000 1.289 537 I HN 0.644 nan 8.210 nan 0.000 0.436 538 Y N 3.004 123.368 120.300 0.106 0.000 2.328 538 Y HA 0.245 4.794 4.550 -0.001 0.000 0.333 538 Y C 0.035 175.778 175.900 -0.261 0.000 0.958 538 Y CA -1.090 56.991 58.100 -0.031 0.000 1.167 538 Y CB 1.156 39.604 38.460 -0.020 0.000 1.151 538 Y HN 0.488 nan 8.280 nan 0.000 0.470 539 D N 1.565 121.596 120.400 -0.616 0.000 2.487 539 D HA -0.074 4.566 4.640 -0.001 0.000 0.243 539 D C 1.184 177.245 176.300 -0.397 0.000 1.154 539 D CA 0.550 53.871 54.000 -1.132 0.000 0.876 539 D CB 1.116 41.092 40.800 -1.374 0.000 1.161 539 D HN 0.566 nan 8.370 nan 0.000 0.478 540 S N 3.158 118.682 115.700 -0.293 0.000 2.603 540 S HA -0.134 4.336 4.470 -0.001 0.000 0.229 540 S C 1.544 176.083 174.600 -0.101 0.000 0.972 540 S CA 0.588 58.712 58.200 -0.127 0.000 0.935 540 S CB -0.106 63.048 63.200 -0.077 0.000 0.769 540 S HN 0.569 nan 8.310 nan 0.000 0.536 541 K N 1.087 121.413 120.400 -0.124 0.000 2.262 541 K HA 0.352 4.671 4.320 -0.001 0.000 0.200 541 K C 0.723 177.314 176.600 -0.014 0.000 1.049 541 K CA 0.472 56.730 56.287 -0.048 0.000 0.979 541 K CB -0.172 32.318 32.500 -0.017 0.000 0.773 541 K HN 0.456 nan 8.250 nan 0.000 0.474 542 A N 2.150 124.959 122.820 -0.018 0.000 2.524 542 A HA 0.138 4.457 4.320 -0.001 0.000 0.250 542 A C -1.958 175.636 177.584 0.016 0.000 1.078 542 A CA -1.139 50.910 52.037 0.019 0.000 0.761 542 A CB 0.200 19.222 19.000 0.037 0.000 1.012 542 A HN 0.125 nan 8.150 nan 0.000 0.500 543 P HA -0.183 nan 4.420 nan 0.000 0.216 543 P C 0.775 178.082 177.300 0.012 0.000 1.150 543 P CA 1.552 64.660 63.100 0.014 0.000 0.843 543 P CB -0.028 31.677 31.700 0.008 0.000 0.787 544 N N -0.972 117.740 118.700 0.021 0.000 2.416 544 N HA 0.132 4.872 4.740 -0.001 0.000 0.215 544 N C 0.612 176.132 175.510 0.016 0.000 1.208 544 N CA 0.657 53.719 53.050 0.020 0.000 0.834 544 N CB -0.109 38.399 38.487 0.036 0.000 1.072 544 N HN 0.089 nan 8.380 nan 0.000 0.472 545 A N -0.628 122.194 122.820 0.005 0.000 2.654 545 A HA 0.094 4.413 4.320 -0.001 0.000 0.203 545 A C 0.339 177.910 177.584 -0.023 0.000 1.306 545 A CA -0.225 51.804 52.037 -0.013 0.000 1.041 545 A CB -0.519 18.503 19.000 0.036 0.000 1.217 545 A HN 0.316 nan 8.150 nan 0.000 0.510 546 S N 1.844 117.537 115.700 -0.011 0.000 2.548 546 S HA 0.389 4.859 4.470 -0.001 0.000 0.277 546 S C 0.153 174.748 174.600 -0.008 0.000 1.315 546 S CA -0.099 58.097 58.200 -0.006 0.000 1.050 546 S CB -0.010 63.197 63.200 0.012 0.000 0.918 546 S HN 0.702 nan 8.310 nan 0.000 0.497 547 N N 2.483 121.178 118.700 -0.009 0.000 2.225 547 N HA 0.033 4.773 4.740 -0.001 0.000 0.257 547 N C -0.745 174.762 175.510 -0.005 0.000 1.252 547 N CA 0.042 53.085 53.050 -0.011 0.000 0.833 547 N CB -0.167 38.316 38.487 -0.006 0.000 1.068 547 N HN 0.659 nan 8.380 nan 0.000 0.468 548 L N 0.759 121.974 121.223 -0.013 0.000 2.343 548 L HA 0.531 4.871 4.340 -0.001 0.000 0.275 548 L C 0.434 177.296 176.870 -0.012 0.000 1.056 548 L CA -0.680 54.154 54.840 -0.011 0.000 0.804 548 L CB 1.273 43.319 42.059 -0.022 0.000 1.203 548 L HN 0.745 nan 8.230 nan 0.000 0.440 549 K N 2.334 122.729 120.400 -0.009 0.000 2.569 549 K HA 0.438 4.757 4.320 -0.001 0.000 0.259 549 K C -1.851 174.744 176.600 -0.009 0.000 0.932 549 K CA -0.692 55.589 56.287 -0.010 0.000 0.833 549 K CB 1.557 34.054 32.500 -0.006 0.000 1.340 549 K HN 0.316 nan 8.250 nan 0.000 0.429 550 I N 4.348 124.910 120.570 -0.012 0.000 2.312 550 I HA 0.128 4.298 4.170 -0.001 0.000 0.291 550 I C 1.050 177.173 176.117 0.009 0.000 1.031 550 I CA -0.302 60.993 61.300 -0.007 0.000 1.293 550 I CB 1.113 39.106 38.000 -0.012 0.000 1.403 550 I HN 0.468 nan 8.210 nan 0.000 0.484 551 V N 5.639 125.563 119.914 0.017 0.000 2.251 551 V HA 0.088 4.208 4.120 -0.001 0.000 0.237 551 V C 1.078 177.190 176.094 0.029 0.000 1.040 551 V CA 1.084 63.394 62.300 0.016 0.000 1.005 551 V CB -0.070 31.759 31.823 0.010 0.000 0.645 551 V HN 0.865 nan 8.190 nan 0.000 0.458 552 R N -0.868 119.659 120.500 0.046 0.000 2.867 552 R HA 0.687 5.027 4.340 -0.001 0.000 0.268 552 R C -1.487 174.865 176.300 0.088 0.000 1.014 552 R CA -0.560 55.574 56.100 0.057 0.000 0.946 552 R CB 1.803 32.133 30.300 0.049 0.000 1.208 552 R HN 0.292 nan 8.270 nan 0.000 0.477 553 M N 1.967 121.626 119.600 0.098 0.000 2.378 553 M HA 0.211 4.690 4.480 -0.001 0.000 0.289 553 M C -0.851 175.518 176.300 0.114 0.000 1.136 553 M CA -0.785 54.602 55.300 0.144 0.000 0.917 553 M CB 2.368 35.075 32.600 0.178 0.000 1.669 553 M HN 0.777 nan 8.290 nan 0.000 0.461 554 D N 0.831 121.305 120.400 0.124 0.000 2.324 554 D HA 0.079 4.718 4.640 -0.001 0.000 0.235 554 D C -0.110 176.221 176.300 0.052 0.000 1.095 554 D CA 0.247 54.283 54.000 0.060 0.000 0.871 554 D CB 0.236 41.044 40.800 0.014 0.000 0.906 554 D HN 0.370 nan 8.370 nan 0.000 0.522 555 R N -0.661 119.889 120.500 0.083 0.000 3.325 555 R HA 0.169 4.508 4.340 -0.001 0.000 0.296 555 R C -0.292 176.050 176.300 0.070 0.000 1.157 555 R CA 0.241 56.373 56.100 0.053 0.000 1.156 555 R CB -0.233 30.102 30.300 0.059 0.000 1.293 555 R HN -0.019 nan 8.270 nan 0.000 0.405 556 T N 0.134 114.658 114.554 -0.049 0.000 3.145 556 T HA 0.665 5.015 4.350 -0.001 0.000 0.255 556 T C 0.413 174.675 174.700 -0.729 0.000 1.039 556 T CA 0.383 62.403 62.100 -0.133 0.000 0.928 556 T CB 0.445 69.280 68.868 -0.055 0.000 1.029 556 T HN 0.464 nan 8.240 nan 0.000 0.554 557 A N -0.249 122.153 122.820 -0.698 0.000 2.469 557 A HA 0.971 5.291 4.320 -0.001 0.000 0.299 557 A C -0.074 177.125 177.584 -0.641 0.000 1.098 557 A CA -0.596 50.925 52.037 -0.860 0.000 0.737 557 A CB 1.639 20.502 19.000 -0.229 0.000 1.312 557 A HN 0.811 nan 8.150 nan 0.000 0.414 558 G N -1.105 107.281 108.800 -0.690 0.000 2.632 558 G HA2 0.514 4.473 3.960 -0.001 0.000 0.292 558 G HA3 0.514 4.473 3.960 -0.001 0.000 0.292 558 G C -0.531 173.862 174.900 -0.844 0.000 1.465 558 G CA 0.102 44.944 45.100 -0.430 0.000 0.824 558 G HN 1.595 nan 8.290 nan 0.000 0.509 559 C N 0.442 119.321 119.300 -0.700 0.000 2.758 559 C HA 0.377 4.837 4.460 -0.001 0.000 0.371 559 C C 2.336 177.267 174.990 -0.098 0.000 1.342 559 C CA 0.347 59.041 59.018 -0.539 0.000 2.257 559 C CB 0.368 28.034 27.740 -0.123 0.000 2.621 559 C HN 1.239 nan 8.230 nan 0.000 0.730 560 V N 1.683 121.520 119.914 -0.128 0.000 3.129 560 V HA 0.029 4.148 4.120 -0.001 0.000 0.259 560 V C 2.016 178.031 176.094 -0.132 0.000 1.116 560 V CA 1.844 64.005 62.300 -0.232 0.000 1.127 560 V CB -1.752 29.950 31.823 -0.201 0.000 0.742 560 V HN 1.047 nan 8.190 nan 0.000 0.474 561 T N -1.581 112.942 114.554 -0.052 0.000 2.788 561 T HA 0.267 4.617 4.350 -0.001 0.000 0.268 561 T C 1.415 176.116 174.700 0.001 0.000 1.044 561 T CA 1.175 63.263 62.100 -0.021 0.000 1.139 561 T CB -0.892 67.977 68.868 0.002 0.000 0.867 561 T HN 1.826 nan 8.240 nan 0.000 0.454 562 G N -0.010 108.808 108.800 0.029 0.000 2.828 562 G HA2 0.325 4.284 3.960 -0.001 0.000 0.463 562 G HA3 0.325 4.284 3.960 -0.001 0.000 0.463 562 G C 0.726 175.649 174.900 0.038 0.000 1.394 562 G CA 0.092 45.226 45.100 0.057 0.000 0.862 562 G HN 1.754 nan 8.290 nan 0.000 0.540 563 G N -1.410 107.411 108.800 0.036 0.000 2.195 563 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.246 563 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.246 563 G C 0.278 175.187 174.900 0.014 0.000 0.984 563 G CA 1.244 46.364 45.100 0.033 0.000 0.633 563 G HN 1.263 nan 8.290 nan 0.000 0.525 564 E N 0.869 121.070 120.200 0.002 0.000 2.373 564 E HA 0.375 4.725 4.350 -0.001 0.000 0.267 564 E C 0.277 176.836 176.600 -0.068 0.000 1.032 564 E CA -0.106 56.289 56.400 -0.008 0.000 0.889 564 E CB 0.878 30.585 29.700 0.012 0.000 0.984 564 E HN 0.491 nan 8.360 nan 0.000 0.425 565 E N 2.823 122.994 120.200 -0.048 0.000 2.227 565 E HA 0.293 4.643 4.350 -0.001 0.000 0.282 565 E C -1.130 175.415 176.600 -0.091 0.000 1.015 565 E CA -0.493 55.859 56.400 -0.081 0.000 0.823 565 E CB 0.594 30.309 29.700 0.024 0.000 1.081 565 E HN 0.257 nan 8.360 nan 0.000 0.396 566 I N 3.910 124.318 120.570 -0.270 0.000 2.647 566 I HA 0.242 4.411 4.170 -0.001 0.000 0.295 566 I C -1.311 174.884 176.117 0.131 0.000 1.078 566 I CA -0.607 60.622 61.300 -0.119 0.000 1.048 566 I CB 1.515 39.328 38.000 -0.311 0.000 1.239 566 I HN 0.498 nan 8.210 nan 0.000 0.421 567 Y N 5.453 125.789 120.300 0.060 0.000 2.328 567 Y HA 0.661 5.211 4.550 -0.001 0.000 0.337 567 Y C -0.390 175.618 175.900 0.180 0.000 1.008 567 Y CA -0.560 57.613 58.100 0.121 0.000 1.129 567 Y CB 1.577 40.077 38.460 0.067 0.000 1.185 567 Y HN 0.377 nan 8.280 nan 0.000 0.476 568 L N 5.314 126.717 121.223 0.300 0.000 2.385 568 L HA 0.649 4.989 4.340 -0.001 0.000 0.273 568 L C -1.671 175.275 176.870 0.127 0.000 0.990 568 L CA -0.586 54.379 54.840 0.209 0.000 0.821 568 L CB 1.104 43.258 42.059 0.159 0.000 1.279 568 L HN 0.533 nan 8.230 nan 0.000 0.412 569 L N 4.923 126.219 121.223 0.122 0.000 2.334 569 L HA 0.745 5.084 4.340 -0.001 0.000 0.275 569 L C -0.326 176.589 176.870 0.076 0.000 1.036 569 L CA -0.679 54.229 54.840 0.114 0.000 0.807 569 L CB 1.596 43.721 42.059 0.110 0.000 1.231 569 L HN 0.860 nan 8.230 nan 0.000 0.438 570 C N -1.102 118.257 119.300 0.097 0.000 3.320 570 C HA 0.555 5.014 4.460 -0.001 0.000 0.335 570 C C -0.565 174.506 174.990 0.134 0.000 1.430 570 C CA -1.097 57.967 59.018 0.076 0.000 1.271 570 C CB 1.300 29.067 27.740 0.044 0.000 1.609 570 C HN 0.796 nan 8.230 nan 0.000 0.457 571 D N 0.640 121.100 120.400 0.101 0.000 2.414 571 D HA 0.322 4.962 4.640 -0.001 0.000 0.251 571 D C -0.074 176.434 176.300 0.347 0.000 1.252 571 D CA -0.103 53.977 54.000 0.133 0.000 0.999 571 D CB 0.396 41.226 40.800 0.050 0.000 1.093 571 D HN 0.595 nan 8.370 nan 0.000 0.515 572 K N 0.523 121.201 120.400 0.464 0.000 2.530 572 K HA 0.122 4.442 4.320 -0.001 0.000 0.280 572 K C -0.963 175.704 176.600 0.112 0.000 1.004 572 K CA 0.233 56.745 56.287 0.375 0.000 1.071 572 K CB -0.392 32.282 32.500 0.290 0.000 0.876 572 K HN 0.371 nan 8.250 nan 0.000 0.487 573 V N 0.770 120.679 119.914 -0.009 0.000 3.048 573 V HA 0.347 4.466 4.120 -0.001 0.000 0.303 573 V C -0.938 175.119 176.094 -0.062 0.000 1.214 573 V CA -1.222 61.064 62.300 -0.023 0.000 0.984 573 V CB 1.908 33.721 31.823 -0.017 0.000 1.054 573 V HN 0.581 nan 8.190 nan 0.000 0.430 574 Q N 2.707 122.489 119.800 -0.030 0.000 2.337 574 Q HA 0.368 4.708 4.340 -0.001 0.000 0.255 574 Q C 1.428 177.428 176.000 0.000 0.000 0.997 574 Q CA 0.171 55.958 55.803 -0.027 0.000 0.925 574 Q CB 1.670 30.401 28.738 -0.012 0.000 1.212 574 Q HN 0.898 nan 8.270 nan 0.000 0.436 575 K N 2.619 123.016 120.400 -0.005 0.000 2.127 575 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 575 K C 0.045 176.686 176.600 0.068 0.000 1.047 575 K CA 1.963 58.280 56.287 0.049 0.000 0.927 575 K CB 0.060 32.578 32.500 0.031 0.000 0.716 575 K HN 0.528 nan 8.250 nan 0.000 0.450 576 D N 0.785 121.199 120.400 0.024 0.000 2.289 576 D HA -0.078 4.562 4.640 -0.001 0.000 0.207 576 D C 0.364 176.667 176.300 0.005 0.000 0.966 576 D CA 0.982 54.986 54.000 0.007 0.000 0.868 576 D CB -0.008 40.787 40.800 -0.008 0.000 0.943 576 D HN 0.332 nan 8.370 nan 0.000 0.514 577 D N 0.347 120.756 120.400 0.016 0.000 2.895 577 D HA 0.236 4.876 4.640 -0.001 0.000 0.258 577 D C -0.581 175.739 176.300 0.033 0.000 1.311 577 D CA -0.162 53.845 54.000 0.011 0.000 0.843 577 D CB -0.046 40.757 40.800 0.004 0.000 1.055 577 D HN 0.036 nan 8.370 nan 0.000 0.486 578 I N 0.497 121.115 120.570 0.080 0.000 2.752 578 I HA 0.345 4.515 4.170 -0.001 0.000 0.295 578 I C -1.733 174.552 176.117 0.281 0.000 1.219 578 I CA -0.574 60.804 61.300 0.131 0.000 1.030 578 I CB 1.717 39.781 38.000 0.106 0.000 1.259 578 I HN -0.045 nan 8.210 nan 0.000 0.423 579 Q N 6.159 126.092 119.800 0.223 0.000 2.456 579 Q HA 0.584 4.923 4.340 -0.001 0.000 0.283 579 Q C -1.600 174.512 176.000 0.187 0.000 1.084 579 Q CA -0.928 55.074 55.803 0.333 0.000 0.801 579 Q CB 2.925 31.814 28.738 0.252 0.000 1.434 579 Q HN 0.434 nan 8.270 nan 0.000 0.419 580 I N 1.518 122.202 120.570 0.190 0.000 2.307 580 I HA 0.325 4.495 4.170 -0.001 0.000 0.289 580 I C -0.387 175.687 176.117 -0.071 0.000 1.021 580 I CA -0.169 61.046 61.300 -0.142 0.000 1.224 580 I CB 1.137 38.844 38.000 -0.489 0.000 1.376 580 I HN 0.467 nan 8.210 nan 0.000 0.470 581 R N 6.122 126.483 120.500 -0.232 0.000 2.338 581 R HA 0.587 4.926 4.340 -0.001 0.000 0.317 581 R C -1.456 174.562 176.300 -0.471 0.000 0.968 581 R CA -0.459 55.377 56.100 -0.440 0.000 0.849 581 R CB 0.785 30.933 30.300 -0.253 0.000 1.128 581 R HN 0.286 nan 8.270 nan 0.000 0.448 582 F N 4.710 124.415 119.950 -0.410 0.000 2.425 582 F HA 0.470 4.996 4.527 -0.001 0.000 0.331 582 F C -0.348 175.326 175.800 -0.210 0.000 1.085 582 F CA -0.203 57.659 58.000 -0.229 0.000 1.028 582 F CB 1.392 40.347 39.000 -0.075 0.000 1.177 582 F HN 0.501 nan 8.300 nan 0.000 0.487 583 Y N -0.333 120.095 120.300 0.214 0.000 2.687 583 Y HA 0.561 5.111 4.550 -0.001 0.000 0.338 583 Y C -1.743 174.434 175.900 0.462 0.000 1.189 583 Y CA -1.751 56.473 58.100 0.207 0.000 1.097 583 Y CB 1.108 39.575 38.460 0.011 0.000 1.342 583 Y HN 0.666 nan 8.280 nan 0.000 0.461 584 E N 1.828 122.460 120.200 0.720 0.000 2.343 584 E HA 0.392 4.742 4.350 -0.001 0.000 0.278 584 E C -1.628 175.275 176.600 0.504 0.000 0.910 584 E CA -0.884 55.858 56.400 0.570 0.000 0.757 584 E CB 2.278 32.257 29.700 0.465 0.000 1.218 584 E HN 0.745 nan 8.360 nan 0.000 0.435 585 E N 2.411 122.869 120.200 0.430 0.000 2.384 585 E HA 0.088 4.437 4.350 -0.001 0.000 0.266 585 E C -0.717 176.020 176.600 0.228 0.000 1.012 585 E CA 0.180 56.758 56.400 0.297 0.000 0.901 585 E CB 0.964 30.823 29.700 0.265 0.000 0.967 585 E HN 0.449 nan 8.360 nan 0.000 0.435 586 E N 2.267 122.576 120.200 0.181 0.000 2.302 586 E HA 0.172 4.522 4.350 -0.001 0.000 0.255 586 E C 0.265 176.927 176.600 0.103 0.000 1.099 586 E CA -0.391 56.092 56.400 0.139 0.000 0.929 586 E CB 1.017 30.793 29.700 0.128 0.000 1.203 586 E HN 0.640 nan 8.360 nan 0.000 0.459 587 E N 0.325 120.572 120.200 0.079 0.000 2.028 587 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 587 E C 1.166 177.799 176.600 0.056 0.000 0.988 587 E CA 1.798 58.235 56.400 0.061 0.000 0.799 587 E CB -0.174 29.554 29.700 0.046 0.000 0.755 587 E HN 0.537 nan 8.360 nan 0.000 0.447 588 N N -0.703 118.029 118.700 0.053 0.000 2.585 588 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 588 N C 1.230 176.770 175.510 0.049 0.000 1.102 588 N CA 1.296 54.374 53.050 0.046 0.000 0.920 588 N CB 0.013 38.525 38.487 0.041 0.000 0.963 588 N HN 0.332 nan 8.380 nan 0.000 0.447 589 G N -2.210 106.627 108.800 0.061 0.000 2.254 589 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.225 589 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.225 589 G C 0.517 175.456 174.900 0.065 0.000 1.003 589 G CA 0.045 45.181 45.100 0.060 0.000 0.622 589 G HN 0.792 nan 8.290 nan 0.000 0.507 590 G N -0.879 107.963 108.800 0.069 0.000 2.525 590 G HA2 0.587 4.546 3.960 -0.001 0.000 0.276 590 G HA3 0.587 4.546 3.960 -0.001 0.000 0.276 590 G C -0.267 174.697 174.900 0.106 0.000 1.388 590 G CA 0.540 45.683 45.100 0.072 0.000 1.050 590 G HN 1.408 nan 8.290 nan 0.000 0.520 591 V N -1.041 118.943 119.914 0.117 0.000 2.932 591 V HA 0.553 4.672 4.120 -0.001 0.000 0.307 591 V C -1.778 174.445 176.094 0.214 0.000 1.147 591 V CA -1.033 61.375 62.300 0.180 0.000 0.951 591 V CB 1.944 33.842 31.823 0.126 0.000 1.031 591 V HN 0.849 nan 8.190 nan 0.000 0.426 592 W N 5.498 126.879 121.300 0.136 0.000 2.311 592 W HA 0.574 5.233 4.660 -0.001 0.000 0.310 592 W C -0.116 176.494 176.519 0.153 0.000 1.274 592 W CA -0.040 57.367 57.345 0.104 0.000 1.215 592 W CB 0.802 30.298 29.460 0.059 0.000 1.227 592 W HN 0.721 nan 8.180 nan 0.000 0.523 593 E N 3.665 123.340 120.200 -0.874 0.000 2.179 593 E HA 0.621 4.971 4.350 -0.001 0.000 0.275 593 E C -0.527 175.214 176.600 -1.432 0.000 0.945 593 E CA -0.806 55.042 56.400 -0.919 0.000 0.792 593 E CB 1.287 30.808 29.700 -0.299 0.000 1.125 593 E HN 0.695 nan 8.360 nan 0.000 0.397 594 G N 3.298 111.298 108.800 -1.334 0.000 2.732 594 G HA2 0.518 4.478 3.960 -0.001 0.000 0.295 594 G HA3 0.518 4.478 3.960 -0.001 0.000 0.295 594 G C -1.525 173.102 174.900 -0.455 0.000 1.456 594 G CA -0.509 44.142 45.100 -0.749 0.000 1.050 594 G HN 0.333 nan 8.290 nan 0.000 0.525 595 F N 1.095 121.118 119.950 0.121 0.000 2.480 595 F HA 0.648 5.174 4.527 -0.001 0.000 0.329 595 F C 1.051 177.039 175.800 0.313 0.000 1.091 595 F CA -0.609 57.521 58.000 0.216 0.000 0.972 595 F CB 2.293 41.354 39.000 0.101 0.000 1.150 595 F HN 0.618 nan 8.300 nan 0.000 0.467 596 G N 0.475 109.635 108.800 0.598 0.000 2.483 596 G HA2 0.279 4.238 3.960 -0.001 0.000 0.248 596 G HA3 0.279 4.238 3.960 -0.001 0.000 0.248 596 G C -1.273 173.971 174.900 0.573 0.000 1.248 596 G CA -0.312 45.199 45.100 0.685 0.000 0.838 596 G HN 0.651 nan 8.290 nan 0.000 0.566 597 D N 0.855 121.555 120.400 0.500 0.000 2.443 597 D HA 0.509 5.149 4.640 -0.001 0.000 0.221 597 D C -0.405 176.126 176.300 0.384 0.000 1.097 597 D CA -0.623 53.567 54.000 0.316 0.000 0.865 597 D CB -0.046 40.876 40.800 0.203 0.000 1.034 597 D HN 0.281 nan 8.370 nan 0.000 0.511 598 F N 0.916 120.956 119.950 0.149 0.000 2.645 598 F HA 0.645 5.172 4.527 -0.001 0.000 0.310 598 F C -1.035 174.802 175.800 0.062 0.000 1.102 598 F CA -1.224 56.845 58.000 0.115 0.000 0.952 598 F CB 1.219 40.305 39.000 0.143 0.000 1.326 598 F HN 0.093 nan 8.300 nan 0.000 0.456 599 S N 1.060 116.812 115.700 0.087 0.000 2.537 599 S HA 0.553 5.022 4.470 -0.001 0.000 0.301 599 S C -2.238 172.430 174.600 0.114 0.000 1.092 599 S CA -1.766 56.420 58.200 -0.024 0.000 1.048 599 S CB 1.638 64.844 63.200 0.011 0.000 1.053 599 S HN 0.510 nan 8.310 nan 0.000 0.501 600 P HA -0.099 nan 4.420 nan 0.000 0.225 600 P C 1.026 178.378 177.300 0.088 0.000 1.141 600 P CA 1.422 64.574 63.100 0.087 0.000 0.774 600 P CB -0.166 31.545 31.700 0.019 0.000 0.760 601 T N -6.780 107.826 114.554 0.087 0.000 3.037 601 T HA 0.050 4.399 4.350 -0.001 0.000 0.251 601 T C 1.186 175.941 174.700 0.092 0.000 1.079 601 T CA 0.319 62.462 62.100 0.071 0.000 1.067 601 T CB -0.495 68.404 68.868 0.052 0.000 0.948 601 T HN -0.010 nan 8.240 nan 0.000 0.496 602 D N 1.349 121.832 120.400 0.139 0.000 2.277 602 D HA 0.094 4.734 4.640 -0.001 0.000 0.208 602 D C 0.258 176.609 176.300 0.084 0.000 0.962 602 D CA 0.312 54.387 54.000 0.125 0.000 0.865 602 D CB 0.017 40.954 40.800 0.229 0.000 0.939 602 D HN 0.255 nan 8.370 nan 0.000 0.510 603 V N 1.767 121.746 119.914 0.109 0.000 2.381 603 V HA 0.005 4.125 4.120 -0.001 0.000 0.257 603 V C -0.222 175.900 176.094 0.046 0.000 1.057 603 V CA -0.211 62.115 62.300 0.043 0.000 1.013 603 V CB -0.116 31.740 31.823 0.054 0.000 1.069 603 V HN 0.210 nan 8.190 nan 0.000 0.484 604 H N 7.109 126.147 119.070 -0.053 0.000 2.864 604 H HA 0.282 4.838 4.556 -0.001 0.000 0.281 604 H C 0.973 176.257 175.328 -0.073 0.000 1.093 604 H CA -0.291 55.731 56.048 -0.043 0.000 1.453 604 H CB -0.054 29.699 29.762 -0.015 0.000 1.462 604 H HN 0.545 nan 8.280 nan 0.000 0.480 605 R N 4.121 124.294 120.500 -0.546 0.000 3.502 605 R HA -0.307 4.032 4.340 -0.001 0.000 0.266 605 R C 0.206 176.111 176.300 -0.659 0.000 1.077 605 R CA 1.030 56.801 56.100 -0.547 0.000 0.718 605 R CB -2.190 27.734 30.300 -0.627 0.000 1.120 605 R HN 0.960 nan 8.270 nan 0.000 0.457 606 Q N -3.723 115.759 119.800 -0.530 0.000 2.253 606 Q HA -0.242 4.097 4.340 -0.001 0.000 0.186 606 Q C 0.462 176.078 176.000 -0.641 0.000 0.624 606 Q CA 2.273 57.695 55.803 -0.635 0.000 1.417 606 Q CB -1.642 26.576 28.738 -0.867 0.000 1.543 606 Q HN 0.494 nan 8.270 nan 0.000 0.809 607 F N -1.528 118.398 119.950 -0.040 0.000 2.720 607 F HA 0.660 5.187 4.527 -0.001 0.000 0.301 607 F C 0.944 176.751 175.800 0.012 0.000 1.103 607 F CA 0.136 58.129 58.000 -0.012 0.000 1.291 607 F CB 0.574 39.572 39.000 -0.003 0.000 1.086 607 F HN 0.134 nan 8.300 nan 0.000 0.592 608 A N 0.039 122.950 122.820 0.152 0.000 2.566 608 A HA 0.845 5.165 4.320 -0.001 0.000 0.292 608 A C -1.314 176.275 177.584 0.010 0.000 1.112 608 A CA -0.518 51.588 52.037 0.116 0.000 0.707 608 A CB 1.579 20.694 19.000 0.191 0.000 1.302 608 A HN 0.034 nan 8.150 nan 0.000 0.409 609 I N 0.648 121.189 120.570 -0.048 0.000 2.610 609 I HA 0.298 4.468 4.170 -0.001 0.000 0.289 609 I C -1.133 174.935 176.117 -0.082 0.000 1.163 609 I CA -0.688 60.518 61.300 -0.157 0.000 1.044 609 I CB 2.388 40.136 38.000 -0.421 0.000 1.251 609 I HN 0.311 nan 8.210 nan 0.000 0.424 610 V N 6.958 126.798 119.914 -0.123 0.000 2.320 610 V HA 0.318 4.437 4.120 -0.001 0.000 0.265 610 V C -0.124 176.042 176.094 0.120 0.000 1.048 610 V CA -0.317 61.882 62.300 -0.170 0.000 0.865 610 V CB -0.276 31.311 31.823 -0.393 0.000 1.043 610 V HN 0.535 nan 8.190 nan 0.000 0.474 611 F N 2.944 122.863 119.950 -0.050 0.000 2.732 611 F HA 0.902 5.428 4.527 -0.001 0.000 0.394 611 F C -0.331 175.545 175.800 0.126 0.000 1.194 611 F CA -2.343 55.707 58.000 0.084 0.000 1.127 611 F CB 1.379 40.435 39.000 0.093 0.000 1.470 611 F HN 0.095 nan 8.300 nan 0.000 0.505 612 K N 0.344 120.770 120.400 0.044 0.000 2.482 612 K HA 0.401 4.720 4.320 -0.001 0.000 0.251 612 K C -1.033 175.590 176.600 0.038 0.000 0.936 612 K CA -0.837 55.414 56.287 -0.060 0.000 0.791 612 K CB 2.108 34.644 32.500 0.061 0.000 1.213 612 K HN 0.716 nan 8.250 nan 0.000 0.428 613 T N 4.554 119.058 114.554 -0.084 0.000 2.937 613 T HA 0.067 4.417 4.350 -0.001 0.000 0.316 613 T C -2.087 172.621 174.700 0.013 0.000 1.079 613 T CA -0.532 61.525 62.100 -0.071 0.000 1.131 613 T CB 0.214 69.004 68.868 -0.130 0.000 1.000 613 T HN 0.383 nan 8.240 nan 0.000 0.549 614 P HA 0.399 nan 4.420 nan 0.000 0.281 614 P C -0.972 176.403 177.300 0.125 0.000 1.264 614 P CA -0.877 62.288 63.100 0.109 0.000 0.824 614 P CB 0.844 32.640 31.700 0.161 0.000 1.092 615 K N 0.882 121.360 120.400 0.130 0.000 2.298 615 K HA 0.222 4.541 4.320 -0.001 0.000 0.280 615 K C 0.189 176.764 176.600 -0.041 0.000 1.032 615 K CA -0.229 56.077 56.287 0.032 0.000 0.958 615 K CB -0.560 31.958 32.500 0.029 0.000 0.978 615 K HN 0.351 nan 8.250 nan 0.000 0.472 616 Y N 2.501 122.466 120.300 -0.559 0.000 2.394 616 Y HA -0.094 4.456 4.550 -0.001 0.000 0.351 616 Y C 1.521 176.946 175.900 -0.792 0.000 1.272 616 Y CA -0.191 57.293 58.100 -1.027 0.000 1.508 616 Y CB 0.738 38.466 38.460 -1.221 0.000 1.369 616 Y HN 0.726 nan 8.280 nan 0.000 0.639 617 K N 0.725 119.939 120.400 -1.978 0.000 2.439 617 K HA -0.046 4.273 4.320 -0.001 0.000 0.197 617 K C -0.644 175.387 176.600 -0.949 0.000 1.041 617 K CA 1.483 56.891 56.287 -1.465 0.000 0.970 617 K CB 0.098 31.526 32.500 -1.787 0.000 0.773 617 K HN 0.504 nan 8.250 nan 0.000 0.479 618 D N 0.729 120.554 120.400 -0.958 0.000 2.319 618 D HA -0.013 4.626 4.640 -0.001 0.000 0.237 618 D C 0.330 176.544 176.300 -0.142 0.000 1.353 618 D CA -0.606 53.150 54.000 -0.406 0.000 0.992 618 D CB 1.844 42.445 40.800 -0.332 0.000 1.368 618 D HN -0.038 nan 8.370 nan 0.000 0.564 619 V N 1.851 121.690 119.914 -0.124 0.000 3.592 619 V HA 0.140 4.259 4.120 -0.001 0.000 0.272 619 V C 0.584 176.658 176.094 -0.034 0.000 1.228 619 V CA 1.098 63.359 62.300 -0.065 0.000 1.173 619 V CB -1.122 30.663 31.823 -0.063 0.000 0.873 619 V HN 0.515 nan 8.190 nan 0.000 0.476 620 N N 0.605 119.285 118.700 -0.033 0.000 2.305 620 N HA 0.212 4.952 4.740 -0.001 0.000 0.248 620 N C 0.297 175.803 175.510 -0.007 0.000 1.290 620 N CA -0.416 52.623 53.050 -0.018 0.000 0.873 620 N CB 0.237 38.710 38.487 -0.023 0.000 1.261 620 N HN 0.547 nan 8.380 nan 0.000 0.504 621 I N -0.397 120.178 120.570 0.007 0.000 3.269 621 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 621 I C 0.598 176.724 176.117 0.016 0.000 1.152 621 I CA 0.195 61.505 61.300 0.017 0.000 1.263 621 I CB 0.625 38.654 38.000 0.049 0.000 1.439 621 I HN 0.203 nan 8.210 nan 0.000 0.637 622 T N -0.369 114.194 114.554 0.014 0.000 2.971 622 T HA 0.307 4.657 4.350 -0.001 0.000 0.252 622 T C 0.505 175.214 174.700 0.015 0.000 1.022 622 T CA -0.196 61.912 62.100 0.013 0.000 0.980 622 T CB 0.142 69.014 68.868 0.007 0.000 1.044 622 T HN 0.547 nan 8.240 nan 0.000 0.501 623 K N 3.035 123.445 120.400 0.016 0.000 2.345 623 K HA 0.485 4.805 4.320 -0.001 0.000 0.255 623 K C -2.891 173.715 176.600 0.011 0.000 0.934 623 K CA -2.814 53.481 56.287 0.013 0.000 0.801 623 K CB 1.674 34.178 32.500 0.008 0.000 1.137 623 K HN 0.111 nan 8.250 nan 0.000 0.424 624 P HA -0.024 nan 4.420 nan 0.000 0.267 624 P C -0.914 176.366 177.300 -0.033 0.000 1.195 624 P CA -0.106 62.998 63.100 0.007 0.000 0.773 624 P CB 0.554 32.278 31.700 0.038 0.000 0.837 625 A N 2.167 124.931 122.820 -0.092 0.000 2.335 625 A HA 0.470 4.790 4.320 -0.001 0.000 0.304 625 A C 0.039 177.562 177.584 -0.102 0.000 1.118 625 A CA -0.541 51.435 52.037 -0.102 0.000 0.757 625 A CB 0.833 19.745 19.000 -0.147 0.000 1.188 625 A HN 0.405 nan 8.150 nan 0.000 0.460 626 S N 0.989 116.639 115.700 -0.084 0.000 2.528 626 S HA 0.499 4.969 4.470 -0.001 0.000 0.277 626 S C 0.662 175.165 174.600 -0.162 0.000 1.297 626 S CA -0.096 58.027 58.200 -0.127 0.000 1.052 626 S CB 0.577 63.678 63.200 -0.165 0.000 0.917 626 S HN 1.264 nan 8.310 nan 0.000 0.492 627 V N 1.014 120.844 119.914 -0.140 0.000 3.221 627 V HA 0.817 4.936 4.120 -0.001 0.000 0.305 627 V C -1.241 174.599 176.094 -0.423 0.000 1.263 627 V CA -0.908 61.315 62.300 -0.128 0.000 1.048 627 V CB 0.776 32.775 31.823 0.293 0.000 1.203 627 V HN 0.583 nan 8.190 nan 0.000 0.476 628 F N -0.618 119.212 119.950 -0.200 0.000 2.578 628 F HA 0.828 5.355 4.527 -0.001 0.000 0.311 628 F C -0.251 175.229 175.800 -0.533 0.000 1.094 628 F CA -0.777 56.949 58.000 -0.457 0.000 0.923 628 F CB 2.085 40.505 39.000 -0.967 0.000 1.230 628 F HN 0.485 nan 8.300 nan 0.000 0.450 629 V N 3.919 123.732 119.914 -0.167 0.000 2.823 629 V HA 0.806 4.925 4.120 -0.001 0.000 0.312 629 V C -1.298 174.645 176.094 -0.252 0.000 1.072 629 V CA -0.174 61.837 62.300 -0.482 0.000 0.937 629 V CB 1.946 33.328 31.823 -0.735 0.000 1.013 629 V HN 0.929 nan 8.190 nan 0.000 0.430 630 Q N 4.847 124.484 119.800 -0.271 0.000 2.737 630 Q HA 0.631 4.971 4.340 -0.001 0.000 0.307 630 Q C -2.133 173.777 176.000 -0.151 0.000 0.905 630 Q CA -1.051 54.677 55.803 -0.125 0.000 0.753 630 Q CB 2.240 30.988 28.738 0.018 0.000 1.463 630 Q HN 0.613 nan 8.270 nan 0.000 0.455 631 L N 0.650 121.818 121.223 -0.092 0.000 2.334 631 L HA 0.740 5.080 4.340 -0.001 0.000 0.276 631 L C -0.456 176.396 176.870 -0.031 0.000 1.014 631 L CA -0.755 54.038 54.840 -0.078 0.000 0.815 631 L CB 1.915 43.928 42.059 -0.076 0.000 1.268 631 L HN 0.660 nan 8.230 nan 0.000 0.428 632 R N 2.392 122.892 120.500 0.001 0.000 2.510 632 R HA 0.353 4.693 4.340 -0.001 0.000 0.287 632 R C -1.009 175.305 176.300 0.023 0.000 1.084 632 R CA -0.757 55.353 56.100 0.016 0.000 0.934 632 R CB 1.762 32.089 30.300 0.045 0.000 1.201 632 R HN 0.627 nan 8.270 nan 0.000 0.431 633 R N 2.869 123.370 120.500 0.001 0.000 2.543 633 R HA 0.071 4.410 4.340 -0.001 0.000 0.277 633 R C 0.722 177.020 176.300 -0.004 0.000 1.074 633 R CA 0.114 56.213 56.100 -0.001 0.000 1.076 633 R CB 1.016 31.307 30.300 -0.016 0.000 0.993 633 R HN 0.573 nan 8.270 nan 0.000 0.459 634 K N 1.142 121.538 120.400 -0.006 0.000 1.980 634 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 634 K C 2.205 178.794 176.600 -0.019 0.000 1.043 634 K CA 1.676 57.950 56.287 -0.020 0.000 0.938 634 K CB -0.271 32.210 32.500 -0.032 0.000 0.724 634 K HN 0.695 nan 8.250 nan 0.000 0.438 635 S N 2.624 118.316 115.700 -0.013 0.000 2.429 635 S HA -0.281 4.189 4.470 -0.001 0.000 0.263 635 S C 1.637 176.231 174.600 -0.009 0.000 1.084 635 S CA 2.276 60.472 58.200 -0.006 0.000 1.284 635 S CB -1.019 62.183 63.200 0.003 0.000 1.192 635 S HN 0.514 nan 8.310 nan 0.000 0.436 636 D N 1.360 121.748 120.400 -0.019 0.000 2.369 636 D HA 0.183 4.822 4.640 -0.001 0.000 0.211 636 D C 1.075 177.348 176.300 -0.045 0.000 1.077 636 D CA 0.320 54.299 54.000 -0.035 0.000 0.842 636 D CB -0.503 40.256 40.800 -0.068 0.000 0.947 636 D HN 0.602 nan 8.370 nan 0.000 0.509 637 L N -0.398 120.804 121.223 -0.035 0.000 4.232 637 L HA -0.193 4.146 4.340 -0.001 0.000 0.415 637 L C -0.223 176.621 176.870 -0.044 0.000 1.168 637 L CA 0.549 55.371 54.840 -0.031 0.000 0.966 637 L CB -1.308 40.734 42.059 -0.029 0.000 2.052 637 L HN 0.083 nan 8.230 nan 0.000 0.887 638 E N 0.925 121.091 120.200 -0.058 0.000 2.392 638 E HA 0.481 4.830 4.350 -0.001 0.000 0.256 638 E C 0.736 177.307 176.600 -0.049 0.000 1.145 638 E CA 0.641 57.000 56.400 -0.067 0.000 0.929 638 E CB 0.817 30.464 29.700 -0.088 0.000 0.998 638 E HN 0.312 nan 8.360 nan 0.000 0.442 639 T N -2.784 111.739 114.554 -0.051 0.000 2.906 639 T HA 0.510 4.860 4.350 -0.001 0.000 0.295 639 T C 0.170 174.845 174.700 -0.041 0.000 1.061 639 T CA -0.901 61.174 62.100 -0.042 0.000 1.000 639 T CB 1.317 70.158 68.868 -0.046 0.000 1.103 639 T HN 0.354 nan 8.240 nan 0.000 0.486 640 S N 1.144 116.822 115.700 -0.036 0.000 2.617 640 S HA 0.304 4.773 4.470 -0.001 0.000 0.259 640 S C 0.199 174.780 174.600 -0.032 0.000 1.301 640 S CA -0.856 57.324 58.200 -0.033 0.000 0.984 640 S CB 0.047 63.224 63.200 -0.038 0.000 0.954 640 S HN 0.979 nan 8.310 nan 0.000 0.572 641 E N 0.121 120.304 120.200 -0.029 0.000 2.324 641 E HA 0.254 4.604 4.350 -0.001 0.000 0.271 641 E C -2.744 173.835 176.600 -0.035 0.000 1.028 641 E CA -2.196 54.184 56.400 -0.034 0.000 0.890 641 E CB -0.938 28.747 29.700 -0.025 0.000 1.004 641 E HN 0.313 nan 8.360 nan 0.000 0.431 642 P HA -0.081 nan 4.420 nan 0.000 0.259 642 P C -0.555 176.741 177.300 -0.007 0.000 1.163 642 P CA 0.783 63.818 63.100 -0.109 0.000 0.760 642 P CB 0.226 31.668 31.700 -0.430 0.000 0.762 643 K N 4.928 125.385 120.400 0.094 0.000 2.463 643 K HA 0.430 4.750 4.320 -0.001 0.000 0.255 643 K C -2.783 173.960 176.600 0.238 0.000 0.942 643 K CA -2.528 53.848 56.287 0.149 0.000 0.814 643 K CB 1.282 33.825 32.500 0.072 0.000 1.122 643 K HN 0.138 nan 8.250 nan 0.000 0.425 644 P HA -0.106 nan 4.420 nan 0.000 0.261 644 P C -1.436 175.944 177.300 0.133 0.000 1.165 644 P CA 0.465 63.644 63.100 0.132 0.000 0.759 644 P CB 0.121 31.866 31.700 0.074 0.000 0.772 645 F N 4.120 124.019 119.950 -0.086 0.000 2.591 645 F HA 0.516 5.042 4.527 -0.000 0.000 0.309 645 F C -1.667 174.036 175.800 -0.161 0.000 1.098 645 F CA -1.041 56.908 58.000 -0.085 0.000 0.937 645 F CB 1.423 40.416 39.000 -0.012 0.000 1.250 645 F HN 0.056 nan 8.300 nan 0.000 0.447 646 L N 6.907 127.738 121.223 -0.654 0.000 2.319 646 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 646 L C -1.817 174.785 176.870 -0.447 0.000 1.005 646 L CA -0.510 54.100 54.840 -0.383 0.000 0.828 646 L CB 0.933 42.854 42.059 -0.230 0.000 1.227 646 L HN 0.644 nan 8.230 nan 0.000 0.415 647 Y N 6.106 126.263 120.300 -0.238 0.000 2.454 647 Y HA 0.304 4.854 4.550 -0.001 0.000 0.345 647 Y C -0.051 175.661 175.900 -0.312 0.000 0.970 647 Y CA -0.474 57.417 58.100 -0.349 0.000 1.204 647 Y CB 0.326 38.459 38.460 -0.546 0.000 1.122 647 Y HN 0.454 nan 8.280 nan 0.000 0.514 648 Y N 4.523 124.825 120.300 0.002 0.000 2.361 648 Y HA 0.745 5.294 4.550 -0.001 0.000 0.332 648 Y C -2.840 173.050 175.900 -0.018 0.000 1.101 648 Y CA -4.192 53.885 58.100 -0.037 0.000 1.137 648 Y CB 0.391 38.818 38.460 -0.056 0.000 1.207 648 Y HN 0.314 nan 8.280 nan 0.000 0.463 649 P HA 0.163 nan 4.420 nan 0.000 0.274 649 P C -0.902 176.502 177.300 0.174 0.000 1.256 649 P CA -0.192 62.971 63.100 0.104 0.000 0.795 649 P CB 1.888 33.622 31.700 0.057 0.000 1.038 650 E N 0.000 120.261 120.200 0.101 0.000 2.725 650 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 650 E CA 0.000 56.459 56.400 0.098 0.000 0.976 650 E CB 0.000 29.755 29.700 0.092 0.000 0.812 650 E HN 0.000 nan 8.360 nan 0.000 0.440