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 3q0b_1_X DATA FIRST_RESID 362 DATA SEQUENCE QIIGTVPGVE VGDEFQYRXE LNLLGIHRPS QSGIDYXKDD GGELVATSIV DATA SEQUENCE SSGGYNDVLD NSDVLIYTGQ GGNVGXXXXX EPPKDQQLVT GNLALKNSIN DATA SEQUENCE KKNPVRVIRG IKXXXXXXXX XXKNYVYDGL YLVEEYWEET GSHGKLVFKF DATA SEQUENCE KLRRIPGQPE LPW 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 362 Q HA 0.000 nan 4.340 nan 0.000 0.214 362 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 362 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 362 Q CB 0.000 28.684 28.738 -0.089 0.000 1.108 363 I N 3.492 124.026 120.570 -0.061 0.000 2.474 363 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 363 I C 0.119 176.215 176.117 -0.036 0.000 1.005 363 I CA -0.874 60.400 61.300 -0.044 0.000 1.113 363 I CB 1.812 39.786 38.000 -0.044 0.000 1.289 363 I HN 0.479 nan 8.210 nan 0.000 0.436 364 I N 5.554 126.112 120.570 -0.021 0.000 2.365 364 I HA 0.473 4.643 4.170 -0.000 0.000 0.291 364 I C 0.882 177.001 176.117 0.004 0.000 1.004 364 I CA 0.331 61.626 61.300 -0.008 0.000 1.311 364 I CB 1.088 39.085 38.000 -0.004 0.000 1.401 364 I HN 0.865 nan 8.210 nan 0.000 0.491 365 G N 4.617 113.430 108.800 0.021 0.000 2.527 365 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.227 365 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.227 365 G C -0.172 174.755 174.900 0.046 0.000 1.291 365 G CA -0.571 44.555 45.100 0.043 0.000 0.904 365 G HN 0.569 nan 8.290 nan 0.000 0.577 366 T N 0.215 114.804 114.554 0.058 0.000 2.946 366 T HA 0.395 4.745 4.350 -0.000 0.000 0.311 366 T C 0.461 175.159 174.700 -0.004 0.000 1.063 366 T CA 0.357 62.490 62.100 0.056 0.000 1.139 366 T CB 1.362 70.271 68.868 0.068 0.000 0.994 366 T HN 1.098 nan 8.240 nan 0.000 0.547 367 V N 6.490 126.372 119.914 -0.053 0.000 2.347 367 V HA 0.276 4.396 4.120 -0.000 0.000 0.280 367 V C -2.043 174.023 176.094 -0.047 0.000 1.021 367 V CA -2.135 60.122 62.300 -0.073 0.000 0.847 367 V CB 1.254 32.995 31.823 -0.137 0.000 0.990 367 V HN 0.730 nan 8.190 nan 0.000 0.444 368 P HA 0.117 nan 4.420 nan 0.000 0.260 368 P C 0.926 178.224 177.300 -0.004 0.000 1.172 368 P CA 1.457 64.553 63.100 -0.008 0.000 0.760 368 P CB 0.328 32.023 31.700 -0.009 0.000 0.773 369 G N 1.571 110.378 108.800 0.011 0.000 2.148 369 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.254 369 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.254 369 G C -0.084 174.837 174.900 0.036 0.000 0.981 369 G CA -0.151 44.962 45.100 0.022 0.000 0.670 369 G HN 0.532 nan 8.290 nan 0.000 0.528 370 V N 1.658 121.588 119.914 0.025 0.000 2.349 370 V HA 0.497 4.617 4.120 -0.000 0.000 0.284 370 V C -0.320 175.838 176.094 0.106 0.000 1.014 370 V CA -1.192 61.132 62.300 0.040 0.000 0.826 370 V CB 1.605 33.373 31.823 -0.092 0.000 1.009 370 V HN 0.313 nan 8.190 nan 0.000 0.431 371 E N 3.020 123.323 120.200 0.172 0.000 2.242 371 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 371 E C -0.175 176.646 176.600 0.368 0.000 1.002 371 E CA -0.837 55.694 56.400 0.217 0.000 0.841 371 E CB 2.263 32.032 29.700 0.114 0.000 1.109 371 E HN 0.314 nan 8.360 nan 0.000 0.394 372 V N 1.959 122.054 119.914 0.301 0.000 2.681 372 V HA 0.111 4.231 4.120 -0.000 0.000 0.306 372 V C 1.562 177.710 176.094 0.089 0.000 1.077 372 V CA 2.103 64.461 62.300 0.097 0.000 1.224 372 V CB -0.048 31.748 31.823 -0.045 0.000 0.879 372 V HN 1.044 nan 8.190 nan 0.000 0.494 373 G N 3.688 112.533 108.800 0.074 0.000 2.194 373 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.236 373 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.236 373 G C -0.046 174.867 174.900 0.023 0.000 0.987 373 G CA 0.023 45.148 45.100 0.041 0.000 0.635 373 G HN 0.680 nan 8.290 nan 0.000 0.520 374 D N 1.727 122.163 120.400 0.060 0.000 2.414 374 D HA 0.461 5.101 4.640 -0.000 0.000 0.242 374 D C 0.693 176.764 176.300 -0.381 0.000 1.129 374 D CA 0.589 54.499 54.000 -0.149 0.000 0.885 374 D CB 0.710 41.450 40.800 -0.102 0.000 1.198 374 D HN 0.597 nan 8.370 nan 0.000 0.437 375 E N 0.873 120.700 120.200 -0.622 0.000 2.244 375 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 375 E C -0.798 175.280 176.600 -0.870 0.000 0.914 375 E CA -0.771 55.310 56.400 -0.532 0.000 0.794 375 E CB 1.661 31.240 29.700 -0.202 0.000 1.210 375 E HN 0.233 nan 8.360 nan 0.000 0.414 376 F N 0.275 120.277 119.950 0.088 0.000 2.591 376 F HA 0.194 4.721 4.527 -0.000 0.000 0.309 376 F C 1.074 176.921 175.800 0.079 0.000 1.098 376 F CA -0.761 57.288 58.000 0.082 0.000 0.937 376 F CB 1.806 40.868 39.000 0.104 0.000 1.250 376 F HN 0.413 nan 8.300 nan 0.000 0.447 377 Q N 0.870 120.734 119.800 0.106 0.000 2.212 377 Q HA 0.085 4.425 4.340 -0.000 0.000 0.199 377 Q C -0.924 174.919 176.000 -0.262 0.000 0.950 377 Q CA 1.311 56.973 55.803 -0.235 0.000 0.863 377 Q CB 0.342 28.738 28.738 -0.569 0.000 0.944 377 Q HN 0.625 nan 8.270 nan 0.000 0.465 378 Y N -0.010 120.479 120.300 0.314 0.000 2.512 378 Y HA 0.426 4.976 4.550 -0.000 0.000 0.348 378 Y C 0.003 175.920 175.900 0.029 0.000 0.990 378 Y CA -1.437 56.797 58.100 0.223 0.000 1.033 378 Y CB 0.987 39.523 38.460 0.126 0.000 1.259 378 Y HN -0.096 nan 8.280 nan 0.000 0.461 382 L N 2.072 123.112 121.223 -0.306 0.000 2.042 382 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 382 L C 2.462 179.191 176.870 -0.235 0.000 1.076 382 L CA 1.548 56.142 54.840 -0.411 0.000 0.749 382 L CB -0.632 41.211 42.059 -0.361 0.000 0.893 382 L HN 0.263 nan 8.230 nan 0.000 0.432 383 N N 1.237 119.843 118.700 -0.157 0.000 2.135 383 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 383 N C 2.052 177.497 175.510 -0.109 0.000 1.027 383 N CA 1.404 54.378 53.050 -0.127 0.000 0.849 383 N CB -0.094 38.331 38.487 -0.103 0.000 1.002 383 N HN 0.243 nan 8.380 nan 0.000 0.425 384 L N 1.125 122.298 121.223 -0.084 0.000 2.081 384 L HA -0.052 4.287 4.340 -0.000 0.000 0.212 384 L C 1.750 178.581 176.870 -0.066 0.000 1.080 384 L CA 1.558 56.363 54.840 -0.058 0.000 0.754 384 L CB -0.426 41.617 42.059 -0.025 0.000 0.893 384 L HN 0.222 nan 8.230 nan 0.000 0.433 385 L N -0.486 120.679 121.223 -0.097 0.000 2.592 385 L HA 0.331 4.671 4.340 -0.000 0.000 0.227 385 L C 1.546 178.345 176.870 -0.118 0.000 1.127 385 L CA 0.407 55.190 54.840 -0.095 0.000 0.884 385 L CB -0.541 41.456 42.059 -0.103 0.000 1.065 385 L HN 0.520 nan 8.230 nan 0.000 0.457 386 G N 0.412 109.137 108.800 -0.126 0.000 2.155 386 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 386 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 386 G C 0.834 175.647 174.900 -0.146 0.000 0.983 386 G CA 0.618 45.643 45.100 -0.124 0.000 0.676 386 G HN 0.386 nan 8.290 nan 0.000 0.528 387 I N -1.064 119.393 120.570 -0.188 0.000 2.233 387 I HA 0.093 4.263 4.170 -0.000 0.000 0.243 387 I C 1.170 177.234 176.117 -0.087 0.000 1.093 387 I CA 1.162 62.339 61.300 -0.206 0.000 1.380 387 I CB 0.033 37.823 38.000 -0.349 0.000 1.067 387 I HN 0.371 nan 8.210 nan 0.000 0.413 388 H N 0.168 119.104 119.070 -0.223 0.000 3.128 388 H HA 0.309 4.865 4.556 -0.001 0.000 0.336 388 H C 0.103 175.324 175.328 -0.179 0.000 1.026 388 H CA -0.466 55.468 56.048 -0.190 0.000 1.376 388 H CB 1.499 31.141 29.762 -0.201 0.000 1.882 388 H HN -0.023 nan 8.280 nan 0.000 0.479 389 R N 2.513 122.751 120.500 -0.438 0.000 2.057 389 R HA 0.096 4.436 4.340 -0.000 0.000 0.224 389 R C -1.688 174.449 176.300 -0.272 0.000 1.136 389 R CA -0.079 55.839 56.100 -0.303 0.000 0.968 389 R CB -0.920 29.215 30.300 -0.275 0.000 0.863 389 R HN 0.375 nan 8.270 nan 0.000 0.433 390 P HA -0.067 nan 4.420 nan 0.000 0.265 390 P C 0.259 177.512 177.300 -0.079 0.000 1.187 390 P CA 0.701 63.685 63.100 -0.195 0.000 0.766 390 P CB 0.882 32.472 31.700 -0.183 0.000 0.820 391 S N 1.810 117.481 115.700 -0.048 0.000 2.406 391 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 391 S C 1.154 175.767 174.600 0.022 0.000 1.020 391 S CA 1.015 59.205 58.200 -0.017 0.000 0.965 391 S CB -0.414 62.774 63.200 -0.021 0.000 0.798 391 S HN 0.555 nan 8.310 nan 0.000 0.488 392 Q N 0.068 119.892 119.800 0.039 0.000 2.445 392 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 392 Q C 0.466 176.532 176.000 0.110 0.000 0.806 392 Q CA 0.062 55.910 55.803 0.076 0.000 0.987 392 Q CB 0.388 29.167 28.738 0.068 0.000 1.248 392 Q HN 0.422 nan 8.270 nan 0.000 0.542 393 S N 0.284 116.043 115.700 0.098 0.000 2.558 393 S HA 0.117 4.587 4.470 -0.000 0.000 0.288 393 S C 1.214 175.939 174.600 0.208 0.000 1.318 393 S CA 0.405 58.678 58.200 0.122 0.000 1.056 393 S CB 0.993 64.237 63.200 0.072 0.000 0.853 393 S HN 0.429 nan 8.310 nan 0.000 0.505 394 G N 3.878 112.786 108.800 0.181 0.000 2.572 394 G HA2 0.163 4.123 3.960 -0.000 0.000 0.216 394 G HA3 0.163 4.123 3.960 -0.000 0.000 0.216 394 G C 0.289 175.338 174.900 0.249 0.000 1.133 394 G CA 0.218 45.438 45.100 0.201 0.000 0.791 394 G HN 0.698 nan 8.290 nan 0.000 0.538 395 I N 0.454 121.159 120.570 0.226 0.000 2.433 395 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 395 I C -1.436 174.752 176.117 0.118 0.000 1.001 395 I CA -0.960 60.450 61.300 0.183 0.000 1.119 395 I CB 2.343 40.398 38.000 0.091 0.000 1.289 395 I HN -0.211 nan 8.210 nan 0.000 0.438 396 D N 5.270 125.691 120.400 0.036 0.000 2.248 396 D HA 0.559 5.199 4.640 -0.000 0.000 0.246 396 D C -1.266 175.004 176.300 -0.050 0.000 1.027 396 D CA 0.001 53.877 54.000 -0.207 0.000 0.853 396 D CB 1.457 41.979 40.800 -0.464 0.000 1.243 396 D HN 0.398 nan 8.370 nan 0.000 0.462 400 D N -0.461 119.942 120.400 0.004 0.000 2.539 400 D HA 0.169 4.809 4.640 -0.000 0.000 0.280 400 D C -0.125 176.172 176.300 -0.004 0.000 1.208 400 D CA -0.238 53.760 54.000 -0.003 0.000 1.088 400 D CB -0.294 40.503 40.800 -0.005 0.000 1.149 400 D HN 0.568 nan 8.370 nan 0.000 0.596 401 D N -1.518 118.879 120.400 -0.005 0.000 2.376 401 D HA 0.476 5.116 4.640 -0.000 0.000 0.278 401 D C 0.922 177.219 176.300 -0.005 0.000 1.384 401 D CA 0.514 54.511 54.000 -0.005 0.000 1.033 401 D CB -1.036 nan 40.800 nan 0.000 1.102 401 D HN 0.866 nan 8.370 nan 0.000 0.530 402 G N -0.260 108.537 108.800 -0.005 0.000 2.343 402 G HA2 0.418 4.378 3.960 -0.000 0.000 0.465 402 G HA3 0.418 4.378 3.960 -0.000 0.000 0.465 402 G C 0.906 175.803 174.900 -0.006 0.000 1.282 402 G CA 0.107 45.203 45.100 -0.006 0.000 0.996 402 G HN 1.188 nan 8.290 nan 0.000 0.521 403 G N -0.642 108.153 108.800 -0.008 0.000 2.985 403 G HA2 0.549 4.509 3.960 -0.000 0.000 0.209 403 G HA3 0.549 4.509 3.960 -0.000 0.000 0.209 403 G C 0.643 175.535 174.900 -0.013 0.000 1.165 403 G CA 1.968 47.063 45.100 -0.008 0.000 0.776 403 G HN 1.518 nan 8.290 nan 0.000 0.541 404 E N 0.699 120.889 120.200 -0.017 0.000 2.289 404 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 404 E C 0.018 176.600 176.600 -0.029 0.000 1.032 404 E CA -0.669 55.713 56.400 -0.030 0.000 0.854 404 E CB 0.555 30.236 29.700 -0.032 0.000 1.046 404 E HN 0.295 nan 8.360 nan 0.000 0.409 405 L N 1.561 122.750 121.223 -0.057 0.000 2.380 405 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 405 L C 0.391 177.221 176.870 -0.066 0.000 1.138 405 L CA -0.699 54.106 54.840 -0.057 0.000 0.832 405 L CB 0.931 42.868 42.059 -0.202 0.000 1.124 405 L HN 0.641 nan 8.230 nan 0.000 0.454 406 V N -0.006 119.901 119.914 -0.011 0.000 3.007 406 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 406 V C -0.169 175.933 176.094 0.014 0.000 1.120 406 V CA -0.908 61.376 62.300 -0.027 0.000 0.980 406 V CB 1.653 33.465 31.823 -0.019 0.000 1.033 406 V HN 0.815 nan 8.190 nan 0.000 0.429 407 A N 2.225 125.027 122.820 -0.030 0.000 2.316 407 A HA 0.712 5.032 4.320 -0.000 0.000 0.284 407 A C 0.993 178.568 177.584 -0.015 0.000 1.115 407 A CA 0.230 52.257 52.037 -0.016 0.000 0.812 407 A CB 0.959 19.895 19.000 -0.106 0.000 1.064 407 A HN 1.738 nan 8.150 nan 0.000 0.489 408 T N -2.086 112.462 114.554 -0.008 0.000 2.955 408 T HA 0.401 4.751 4.350 -0.000 0.000 0.251 408 T C 0.344 175.044 174.700 0.001 0.000 1.002 408 T CA 0.647 62.739 62.100 -0.014 0.000 0.970 408 T CB -0.380 68.467 68.868 -0.035 0.000 1.091 408 T HN 1.744 nan 8.240 nan 0.000 0.495 409 S N 1.024 116.730 115.700 0.012 0.000 2.580 409 S HA 0.628 5.098 4.470 -0.000 0.000 0.281 409 S C -1.243 173.377 174.600 0.034 0.000 1.129 409 S CA -1.276 56.956 58.200 0.054 0.000 0.862 409 S CB 1.020 64.328 63.200 0.180 0.000 1.090 409 S HN 0.830 nan 8.310 nan 0.000 0.451 410 I N -1.023 119.444 120.570 -0.172 0.000 2.828 410 I HA 0.942 5.112 4.170 -0.000 0.000 0.302 410 I C -1.477 174.391 176.117 -0.414 0.000 1.101 410 I CA -1.453 59.641 61.300 -0.342 0.000 1.031 410 I CB 2.178 39.712 38.000 -0.777 0.000 1.231 410 I HN 0.471 nan 8.210 nan 0.000 0.427 411 V N 2.926 122.648 119.914 -0.321 0.000 2.444 411 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 411 V C -0.086 176.075 176.094 0.112 0.000 1.022 411 V CA -0.351 61.836 62.300 -0.189 0.000 0.850 411 V CB 1.486 33.133 31.823 -0.293 0.000 0.992 411 V HN 0.816 nan 8.190 nan 0.000 0.426 412 S N 3.189 118.969 115.700 0.134 0.000 2.498 412 S HA 0.513 4.983 4.470 -0.000 0.000 0.324 412 S C 0.398 175.101 174.600 0.172 0.000 1.071 412 S CA 0.042 58.383 58.200 0.235 0.000 1.113 412 S CB 0.832 64.160 63.200 0.214 0.000 0.976 412 S HN 0.994 nan 8.310 nan 0.000 0.462 413 S N 2.484 118.290 115.700 0.177 0.000 3.025 413 S HA 0.509 4.978 4.470 -0.000 0.000 0.251 413 S C 0.992 175.655 174.600 0.106 0.000 0.954 413 S CA 0.012 58.300 58.200 0.146 0.000 1.092 413 S CB 0.170 63.510 63.200 0.233 0.000 1.079 413 S HN 1.615 nan 8.310 nan 0.000 0.543 414 G N 0.318 109.180 108.800 0.103 0.000 2.218 414 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 414 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 414 G C 0.545 175.496 174.900 0.085 0.000 0.994 414 G CA -0.282 44.863 45.100 0.075 0.000 0.637 414 G HN 1.215 nan 8.290 nan 0.000 0.505 415 G N -1.487 107.397 108.800 0.140 0.000 2.527 415 G HA2 0.539 4.499 3.960 -0.000 0.000 0.248 415 G HA3 0.539 4.499 3.960 -0.000 0.000 0.248 415 G C 0.490 175.529 174.900 0.233 0.000 1.231 415 G CA 0.527 45.736 45.100 0.181 0.000 0.838 415 G HN 1.097 nan 8.290 nan 0.000 0.570 416 Y N -0.721 119.565 120.300 -0.023 0.000 4.798 416 Y HA -0.274 4.277 4.550 0.000 0.000 0.237 416 Y C 1.341 177.214 175.900 -0.044 0.000 1.017 416 Y CA 0.809 58.881 58.100 -0.046 0.000 2.010 416 Y CB -1.826 36.568 38.460 -0.111 0.000 1.582 416 Y HN 0.733 nan 8.280 nan 0.000 0.621 417 N N 0.062 118.820 118.700 0.096 0.000 2.758 417 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 417 N C -0.742 174.807 175.510 0.066 0.000 1.076 417 N CA 1.411 54.503 53.050 0.069 0.000 0.696 417 N CB -0.777 37.745 38.487 0.060 0.000 0.979 417 N HN 0.530 nan 8.380 nan 0.000 0.550 418 D N -0.018 120.420 120.400 0.062 0.000 2.382 418 D HA 0.191 4.831 4.640 -0.000 0.000 0.240 418 D C 0.640 176.989 176.300 0.081 0.000 1.146 418 D CA 0.127 54.162 54.000 0.058 0.000 0.897 418 D CB 1.214 42.064 40.800 0.083 0.000 1.197 418 D HN -0.098 nan 8.370 nan 0.000 0.432 419 V N 2.863 122.836 119.914 0.098 0.000 2.311 419 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 419 V C -0.178 175.979 176.094 0.104 0.000 1.022 419 V CA -0.570 61.789 62.300 0.100 0.000 0.830 419 V CB 0.710 32.602 31.823 0.114 0.000 1.012 419 V HN 0.253 nan 8.190 nan 0.000 0.452 420 L N 5.981 127.257 121.223 0.089 0.000 2.353 420 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 420 L C 0.127 177.042 176.870 0.074 0.000 1.003 420 L CA -0.254 54.638 54.840 0.086 0.000 0.862 420 L CB 1.339 43.445 42.059 0.078 0.000 1.221 420 L HN 0.699 nan 8.230 nan 0.000 0.430 421 D N 0.409 120.855 120.400 0.078 0.000 2.453 421 D HA 0.192 4.832 4.640 -0.000 0.000 0.282 421 D C 0.205 176.543 176.300 0.063 0.000 1.222 421 D CA -0.521 53.517 54.000 0.064 0.000 1.079 421 D CB 0.459 41.295 40.800 0.060 0.000 1.128 421 D HN 0.126 nan 8.370 nan 0.000 0.568 422 N N -1.243 117.488 118.700 0.051 0.000 2.376 422 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 422 N C -0.416 175.121 175.510 0.045 0.000 1.140 422 N CA -0.197 52.881 53.050 0.046 0.000 0.870 422 N CB 0.023 38.529 38.487 0.032 0.000 1.124 422 N HN 0.444 nan 8.380 nan 0.000 0.505 423 S N -0.226 115.508 115.700 0.057 0.000 2.718 423 S HA 0.228 4.698 4.470 -0.000 0.000 0.292 423 S C 0.825 175.463 174.600 0.064 0.000 1.125 423 S CA -0.566 57.665 58.200 0.052 0.000 1.013 423 S CB 1.174 64.407 63.200 0.055 0.000 1.192 423 S HN 0.176 nan 8.310 nan 0.000 0.535 424 D N -0.398 120.028 120.400 0.044 0.000 2.340 424 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 424 D C 0.149 176.509 176.300 0.101 0.000 1.039 424 D CA 0.085 54.097 54.000 0.020 0.000 0.866 424 D CB -0.337 40.441 40.800 -0.036 0.000 0.913 424 D HN 0.223 nan 8.370 nan 0.000 0.523 425 V N 1.442 121.438 119.914 0.138 0.000 2.459 425 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 425 V C -0.275 175.937 176.094 0.198 0.000 1.029 425 V CA -1.023 61.384 62.300 0.179 0.000 0.874 425 V CB 2.174 34.081 31.823 0.140 0.000 0.985 425 V HN 0.192 nan 8.190 nan 0.000 0.438 426 L N 5.678 127.033 121.223 0.220 0.000 2.385 426 L HA 0.675 5.015 4.340 -0.000 0.000 0.273 426 L C -1.284 175.688 176.870 0.170 0.000 0.990 426 L CA -0.571 54.367 54.840 0.163 0.000 0.821 426 L CB 1.632 43.736 42.059 0.075 0.000 1.279 426 L HN 0.427 nan 8.230 nan 0.000 0.412 427 I N 4.829 125.499 120.570 0.168 0.000 2.321 427 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 427 I C -0.877 175.345 176.117 0.175 0.000 0.998 427 I CA -0.315 61.082 61.300 0.162 0.000 1.227 427 I CB 0.878 38.977 38.000 0.167 0.000 1.368 427 I HN 0.577 nan 8.210 nan 0.000 0.466 428 Y N 5.246 125.568 120.300 0.037 0.000 2.341 428 Y HA 0.414 4.965 4.550 0.001 0.000 0.338 428 Y C 0.300 176.256 175.900 0.094 0.000 0.965 428 Y CA -0.487 57.639 58.100 0.044 0.000 1.108 428 Y CB 1.492 39.959 38.460 0.011 0.000 1.180 428 Y HN 0.578 nan 8.280 nan 0.000 0.458 429 T N 5.037 119.355 114.554 -0.393 0.000 2.884 429 T HA 0.375 4.725 4.350 -0.000 0.000 0.298 429 T C 0.593 175.113 174.700 -0.299 0.000 0.998 429 T CA 0.009 61.963 62.100 -0.243 0.000 1.124 429 T CB 0.771 69.563 68.868 -0.127 0.000 0.931 429 T HN 0.951 nan 8.240 nan 0.000 0.531 430 G N 1.991 110.837 108.800 0.078 0.000 2.664 430 G HA2 0.345 4.305 3.960 -0.000 0.000 0.242 430 G HA3 0.345 4.305 3.960 -0.000 0.000 0.242 430 G C -0.014 174.806 174.900 -0.133 0.000 1.225 430 G CA -0.656 44.575 45.100 0.217 0.000 0.849 430 G HN 0.823 nan 8.290 nan 0.000 0.581 431 Q N -0.108 119.632 119.800 -0.101 0.000 2.221 431 Q HA 0.634 4.974 4.340 -0.000 0.000 0.242 431 Q C 0.464 176.545 176.000 0.135 0.000 0.940 431 Q CA -0.283 55.416 55.803 -0.173 0.000 0.896 431 Q CB 1.403 30.080 28.738 -0.101 0.000 1.226 431 Q HN 1.683 nan 8.270 nan 0.000 0.463 432 G N -0.189 108.777 108.800 0.278 0.000 2.627 432 G HA2 0.115 4.075 3.960 -0.000 0.000 0.214 432 G HA3 0.115 4.075 3.960 -0.000 0.000 0.214 432 G C 0.521 175.530 174.900 0.181 0.000 1.331 432 G CA 0.029 45.255 45.100 0.211 0.000 0.891 432 G HN 1.866 nan 8.290 nan 0.000 0.539 433 G N -0.818 108.037 108.800 0.092 0.000 2.166 433 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.260 433 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.260 433 G C 0.921 175.806 174.900 -0.026 0.000 0.986 433 G CA 1.369 46.480 45.100 0.018 0.000 0.683 433 G HN 2.463 nan 8.290 nan 0.000 0.527 434 N N -2.442 116.261 118.700 0.005 0.000 2.778 434 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 434 N C 0.951 176.409 175.510 -0.086 0.000 1.069 434 N CA 1.212 54.239 53.050 -0.038 0.000 0.831 434 N CB -1.549 36.906 38.487 -0.054 0.000 1.142 434 N HN 0.978 nan 8.380 nan 0.000 0.573 435 V N 0.119 119.992 119.914 -0.069 0.000 3.566 435 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 435 V C 2.102 177.945 176.094 -0.419 0.000 1.105 435 V CA 0.379 62.599 62.300 -0.132 0.000 1.142 435 V CB -0.003 31.839 31.823 0.032 0.000 1.107 435 V HN 0.511 nan 8.190 nan 0.000 0.481 443 P HA 0.620 nan 4.420 nan 0.000 0.279 443 P C -2.602 174.656 177.300 -0.071 0.000 1.252 443 P CA -1.470 61.605 63.100 -0.042 0.000 0.811 443 P CB 0.284 31.965 31.700 -0.032 0.000 1.035 444 P HA 0.142 nan 4.420 nan 0.000 0.266 444 P C -0.492 176.696 177.300 -0.188 0.000 1.195 444 P CA 0.179 63.149 63.100 -0.217 0.000 0.768 444 P CB 0.346 31.839 31.700 -0.345 0.000 0.838 445 K N 0.129 120.413 120.400 -0.193 0.000 2.555 445 K HA 0.476 4.796 4.320 -0.000 0.000 0.279 445 K C -1.377 175.159 176.600 -0.107 0.000 0.986 445 K CA -1.075 55.143 56.287 -0.116 0.000 0.880 445 K CB 0.823 33.289 32.500 -0.057 0.000 1.474 445 K HN 0.026 nan 8.250 nan 0.000 0.433 446 D N 2.221 122.584 120.400 -0.061 0.000 2.455 446 D HA 0.013 4.653 4.640 -0.000 0.000 0.241 446 D C -0.220 176.066 176.300 -0.022 0.000 1.138 446 D CA 0.473 54.441 54.000 -0.053 0.000 0.877 446 D CB 0.649 41.432 40.800 -0.028 0.000 1.187 446 D HN 0.274 nan 8.370 nan 0.000 0.451 447 Q N 1.420 121.189 119.800 -0.052 0.000 2.454 447 Q HA 0.163 4.503 4.340 -0.000 0.000 0.247 447 Q C -0.117 176.022 176.000 0.231 0.000 1.028 447 Q CA -0.151 55.695 55.803 0.072 0.000 0.910 447 Q CB 0.805 29.575 28.738 0.053 0.000 1.276 447 Q HN 0.317 nan 8.270 nan 0.000 0.489 448 Q N 1.422 121.451 119.800 0.381 0.000 2.353 448 Q HA 0.242 4.582 4.340 -0.000 0.000 0.268 448 Q C -0.962 175.211 176.000 0.288 0.000 1.045 448 Q CA -0.753 55.254 55.803 0.340 0.000 0.811 448 Q CB 1.718 30.550 28.738 0.156 0.000 1.305 448 Q HN 0.422 nan 8.270 nan 0.000 0.447 449 L N 4.252 125.571 121.223 0.159 0.000 2.511 449 L HA 0.137 4.477 4.340 -0.000 0.000 0.239 449 L C -0.383 176.413 176.870 -0.123 0.000 1.400 449 L CA 0.179 54.911 54.840 -0.179 0.000 1.226 449 L CB -0.641 41.309 42.059 -0.182 0.000 1.475 449 L HN 0.402 nan 8.230 nan 0.000 0.428 450 V N -1.984 117.870 119.914 -0.101 0.000 3.158 450 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 450 V C 0.737 176.721 176.094 -0.184 0.000 1.181 450 V CA 0.045 62.274 62.300 -0.118 0.000 1.054 450 V CB 1.299 33.092 31.823 -0.051 0.000 1.085 450 V HN 0.455 nan 8.190 nan 0.000 0.446 451 T N 1.289 115.692 114.554 -0.251 0.000 14.090 451 T HA -0.296 4.054 4.350 -0.000 0.000 0.418 451 T C 1.283 175.604 174.700 -0.632 0.000 1.441 451 T CA 2.226 64.087 62.100 -0.398 0.000 2.331 451 T CB -1.940 66.870 68.868 -0.096 0.000 2.757 451 T HN 2.046 nan 8.240 nan 0.000 0.287 452 G N 1.291 109.871 108.800 -0.367 0.000 2.442 452 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 452 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 452 G C 1.371 176.097 174.900 -0.290 0.000 1.141 452 G CA 1.528 46.483 45.100 -0.241 0.000 0.763 452 G HN 0.677 nan 8.290 nan 0.000 0.554 453 N N 0.321 118.886 118.700 -0.226 0.000 2.084 453 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 453 N C 2.044 177.369 175.510 -0.310 0.000 1.030 453 N CA 1.087 54.004 53.050 -0.222 0.000 0.849 453 N CB -0.550 37.866 38.487 -0.117 0.000 1.012 453 N HN 0.326 nan 8.380 nan 0.000 0.423 454 L N 0.837 121.865 121.223 -0.325 0.000 2.093 454 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 454 L C 2.010 178.686 176.870 -0.323 0.000 1.085 454 L CA 1.490 56.138 54.840 -0.320 0.000 0.755 454 L CB -0.794 41.100 42.059 -0.275 0.000 0.904 454 L HN 0.120 nan 8.230 nan 0.000 0.435 455 A N -0.334 122.252 122.820 -0.390 0.000 1.902 455 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 455 A C 2.287 179.708 177.584 -0.272 0.000 1.181 455 A CA 1.944 53.787 52.037 -0.323 0.000 0.623 455 A CB -0.911 17.869 19.000 -0.367 0.000 0.818 455 A HN 0.501 nan 8.150 nan 0.000 0.443 456 L N -0.516 120.476 121.223 -0.385 0.000 2.046 456 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 456 L C 2.716 179.416 176.870 -0.283 0.000 1.077 456 L CA 1.964 56.521 54.840 -0.471 0.000 0.747 456 L CB -0.402 41.010 42.059 -1.079 0.000 0.896 456 L HN 0.501 nan 8.230 nan 0.000 0.432 457 K N 0.309 120.570 120.400 -0.232 0.000 2.002 457 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 457 K C 1.845 178.352 176.600 -0.155 0.000 1.048 457 K CA 1.766 57.932 56.287 -0.202 0.000 0.930 457 K CB -0.094 32.129 32.500 -0.463 0.000 0.714 457 K HN 0.288 nan 8.250 nan 0.000 0.438 458 N N 0.829 119.432 118.700 -0.162 0.000 2.205 458 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 458 N C 1.691 177.162 175.510 -0.065 0.000 1.015 458 N CA 1.128 54.116 53.050 -0.104 0.000 0.862 458 N CB -0.400 38.021 38.487 -0.110 0.000 0.986 458 N HN 0.125 nan 8.380 nan 0.000 0.429 459 S N 0.613 116.267 115.700 -0.076 0.000 2.507 459 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 459 S C 1.915 176.513 174.600 -0.003 0.000 0.988 459 S CA 0.196 58.370 58.200 -0.043 0.000 0.944 459 S CB -0.077 63.085 63.200 -0.063 0.000 0.762 459 S HN 0.295 nan 8.310 nan 0.000 0.526 460 I N 1.562 122.139 120.570 0.013 0.000 2.163 460 I HA -0.190 3.980 4.170 -0.000 0.000 0.240 460 I C 2.182 178.325 176.117 0.043 0.000 1.081 460 I CA 1.040 62.373 61.300 0.056 0.000 1.353 460 I CB -0.388 37.671 38.000 0.099 0.000 1.054 460 I HN 0.200 nan 8.210 nan 0.000 0.407 461 N N 0.735 119.451 118.700 0.026 0.000 2.142 461 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 461 N C 1.716 177.235 175.510 0.015 0.000 1.023 461 N CA 0.997 54.060 53.050 0.022 0.000 0.852 461 N CB -0.048 38.447 38.487 0.014 0.000 0.998 461 N HN 0.114 nan 8.380 nan 0.000 0.424 462 K N 1.022 121.425 120.400 0.005 0.000 2.211 462 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 462 K C 0.178 176.785 176.600 0.011 0.000 1.050 462 K CA 0.437 56.726 56.287 0.004 0.000 0.945 462 K CB -0.014 32.483 32.500 -0.005 0.000 0.732 462 K HN 0.244 nan 8.250 nan 0.000 0.451 463 K N 1.756 122.166 120.400 0.017 0.000 3.088 463 K HA -0.153 4.167 4.320 -0.000 0.000 0.273 463 K C -0.024 176.588 176.600 0.020 0.000 1.111 463 K CA 0.675 56.976 56.287 0.024 0.000 0.803 463 K CB -1.702 30.813 32.500 0.024 0.000 1.226 463 K HN 0.502 nan 8.250 nan 0.000 0.485 464 N N 0.728 119.436 118.700 0.015 0.000 2.530 464 N HA 0.249 4.989 4.740 -0.000 0.000 0.277 464 N C -2.662 172.862 175.510 0.023 0.000 1.168 464 N CA -1.403 51.656 53.050 0.014 0.000 0.979 464 N CB 0.676 39.166 38.487 0.006 0.000 1.141 464 N HN -0.235 nan 8.380 nan 0.000 0.459 465 P HA 0.109 nan 4.420 nan 0.000 0.269 465 P C -0.691 176.637 177.300 0.047 0.000 1.215 465 P CA -0.275 62.854 63.100 0.048 0.000 0.780 465 P CB 0.683 32.414 31.700 0.052 0.000 0.898 466 V N 3.332 123.288 119.914 0.070 0.000 2.569 466 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 466 V C 0.305 176.452 176.094 0.088 0.000 1.044 466 V CA -0.755 61.570 62.300 0.041 0.000 0.874 466 V CB 1.735 33.550 31.823 -0.014 0.000 1.002 466 V HN 0.444 nan 8.190 nan 0.000 0.424 467 R N 2.575 123.132 120.500 0.095 0.000 2.543 467 R HA 0.571 4.911 4.340 -0.000 0.000 0.277 467 R C -0.877 175.467 176.300 0.074 0.000 1.074 467 R CA -0.313 55.906 56.100 0.197 0.000 1.076 467 R CB 1.278 31.706 30.300 0.214 0.000 0.993 467 R HN 0.489 nan 8.270 nan 0.000 0.459 468 V N 5.321 125.282 119.914 0.078 0.000 2.409 468 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 468 V C -0.404 175.691 176.094 0.002 0.000 1.020 468 V CA -0.713 61.505 62.300 -0.136 0.000 0.848 468 V CB 1.562 33.088 31.823 -0.496 0.000 0.990 468 V HN 0.511 nan 8.190 nan 0.000 0.430 469 I N 4.918 125.467 120.570 -0.034 0.000 2.441 469 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 469 I C 0.069 176.220 176.117 0.056 0.000 0.994 469 I CA -0.329 61.010 61.300 0.064 0.000 1.144 469 I CB 1.675 39.674 38.000 -0.002 0.000 1.314 469 I HN 0.547 nan 8.210 nan 0.000 0.445 470 R N 3.785 124.363 120.500 0.131 0.000 2.494 470 R HA 0.724 5.064 4.340 -0.000 0.000 0.305 470 R C -0.229 176.173 176.300 0.171 0.000 0.959 470 R CA -0.646 55.525 56.100 0.119 0.000 0.864 470 R CB 1.446 31.788 30.300 0.071 0.000 1.159 470 R HN 0.852 nan 8.270 nan 0.000 0.446 471 G N 5.176 114.061 108.800 0.142 0.000 2.380 471 G HA2 0.381 4.341 3.960 -0.000 0.000 0.262 471 G HA3 0.381 4.341 3.960 -0.000 0.000 0.262 471 G C 0.028 174.883 174.900 -0.075 0.000 1.243 471 G CA -0.675 44.409 45.100 -0.027 0.000 0.865 471 G HN 0.675 nan 8.290 nan 0.000 0.513 472 I N -0.819 119.654 120.570 -0.162 0.000 2.406 472 I HA 0.783 4.953 4.170 -0.000 0.000 0.290 472 I C 0.613 176.660 176.117 -0.117 0.000 0.999 472 I CA -1.360 59.882 61.300 -0.097 0.000 1.124 472 I CB 1.110 39.071 38.000 -0.064 0.000 1.289 472 I HN 0.610 nan 8.210 nan 0.000 0.441 485 N N -0.653 117.956 118.700 -0.152 0.000 2.332 485 N HA 0.210 4.950 4.740 -0.000 0.000 0.190 485 N C -0.975 174.169 175.510 -0.610 0.000 1.117 485 N CA 0.022 52.844 53.050 -0.380 0.000 0.883 485 N CB 0.565 38.772 38.487 -0.467 0.000 1.089 485 N HN 0.004 nan 8.380 nan 0.000 0.480 486 Y N 0.078 120.431 120.300 0.088 0.000 2.492 486 Y HA 0.545 5.094 4.550 -0.001 0.000 0.346 486 Y C -0.729 175.294 175.900 0.206 0.000 0.997 486 Y CA -1.141 57.051 58.100 0.153 0.000 1.025 486 Y CB 1.617 40.195 38.460 0.196 0.000 1.263 486 Y HN -0.371 nan 8.280 nan 0.000 0.454 487 V N 1.915 122.031 119.914 0.336 0.000 2.656 487 V HA 0.269 4.389 4.120 -0.000 0.000 0.307 487 V C -1.153 175.154 176.094 0.355 0.000 1.051 487 V CA -1.228 61.237 62.300 0.275 0.000 0.893 487 V CB 1.770 33.668 31.823 0.125 0.000 0.999 487 V HN 0.640 nan 8.190 nan 0.000 0.426 488 Y N 2.249 122.720 120.300 0.284 0.000 2.402 488 Y HA 0.302 4.851 4.550 -0.000 0.000 0.333 488 Y C 0.779 176.767 175.900 0.147 0.000 1.076 488 Y CA -0.341 57.894 58.100 0.226 0.000 1.299 488 Y CB 1.258 39.887 38.460 0.281 0.000 1.197 488 Y HN 0.831 nan 8.280 nan 0.000 0.517 489 D N 2.753 122.951 120.400 -0.337 0.000 2.423 489 D HA 0.328 4.968 4.640 -0.000 0.000 0.208 489 D C 0.528 176.603 176.300 -0.376 0.000 1.068 489 D CA 1.256 55.116 54.000 -0.233 0.000 0.860 489 D CB 0.363 41.160 40.800 -0.004 0.000 0.992 489 D HN 0.975 nan 8.370 nan 0.000 0.504 490 G N -0.419 107.835 108.800 -0.911 0.000 2.409 490 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.421 490 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.421 490 G C -1.172 173.717 174.900 -0.017 0.000 1.259 490 G CA -0.680 44.114 45.100 -0.509 0.000 1.011 490 G HN 0.124 nan 8.290 nan 0.000 0.497 491 L N -0.109 121.146 121.223 0.054 0.000 2.343 491 L HA 0.772 5.112 4.340 -0.000 0.000 0.275 491 L C -0.228 176.710 176.870 0.113 0.000 1.056 491 L CA -0.801 54.134 54.840 0.158 0.000 0.804 491 L CB 1.415 43.534 42.059 0.099 0.000 1.203 491 L HN 0.627 nan 8.230 nan 0.000 0.440 492 Y N 1.493 121.785 120.300 -0.012 0.000 2.609 492 Y HA 0.599 5.149 4.550 0.000 0.000 0.342 492 Y C -0.441 175.456 175.900 -0.005 0.000 1.058 492 Y CA -0.950 57.143 58.100 -0.012 0.000 1.055 492 Y CB 2.200 40.645 38.460 -0.026 0.000 1.292 492 Y HN 0.282 nan 8.280 nan 0.000 0.476 493 L N 2.003 123.320 121.223 0.156 0.000 2.334 493 L HA 0.606 4.946 4.340 -0.000 0.000 0.273 493 L C -0.933 176.013 176.870 0.127 0.000 1.013 493 L CA -1.310 53.594 54.840 0.106 0.000 0.816 493 L CB 1.698 43.799 42.059 0.069 0.000 1.278 493 L HN 0.275 nan 8.230 nan 0.000 0.431 494 V N 1.759 121.730 119.914 0.095 0.000 2.455 494 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 494 V C 0.696 176.873 176.094 0.138 0.000 1.045 494 V CA -0.126 62.245 62.300 0.119 0.000 0.976 494 V CB 0.921 32.795 31.823 0.084 0.000 0.993 494 V HN 0.841 nan 8.190 nan 0.000 0.475 495 E N 3.320 123.622 120.200 0.171 0.000 2.340 495 E HA 0.145 4.495 4.350 -0.000 0.000 0.198 495 E C 0.392 177.110 176.600 0.197 0.000 0.961 495 E CA 0.356 56.853 56.400 0.161 0.000 0.905 495 E CB 0.796 30.586 29.700 0.150 0.000 0.884 495 E HN 0.958 nan 8.360 nan 0.000 0.491 496 E N -0.578 119.777 120.200 0.258 0.000 2.427 496 E HA 0.295 4.645 4.350 -0.000 0.000 0.279 496 E C -1.424 175.398 176.600 0.369 0.000 1.120 496 E CA -1.008 55.582 56.400 0.316 0.000 0.869 496 E CB 0.814 30.686 29.700 0.286 0.000 1.393 496 E HN 0.059 nan 8.360 nan 0.000 0.443 497 Y N -1.202 119.159 120.300 0.102 0.000 2.615 497 Y HA 0.867 5.416 4.550 -0.001 0.000 0.341 497 Y C -1.648 174.289 175.900 0.062 0.000 1.089 497 Y CA -1.143 56.846 58.100 -0.185 0.000 1.049 497 Y CB 1.442 39.620 38.460 -0.471 0.000 1.296 497 Y HN 0.923 nan 8.280 nan 0.000 0.470 498 W N 0.168 121.204 121.300 -0.441 0.000 2.988 498 W HA 0.781 5.441 4.660 -0.000 0.000 0.355 498 W C -2.186 174.199 176.519 -0.224 0.000 1.233 498 W CA -1.244 55.827 57.345 -0.457 0.000 1.176 498 W CB 1.097 30.408 29.460 -0.248 0.000 1.477 498 W HN 0.661 nan 8.180 nan 0.000 0.582 499 E N 0.907 121.178 120.200 0.118 0.000 2.207 499 E HA 0.458 4.808 4.350 -0.000 0.000 0.270 499 E C -0.963 175.725 176.600 0.147 0.000 0.927 499 E CA -0.968 55.445 56.400 0.022 0.000 0.799 499 E CB 2.346 32.029 29.700 -0.028 0.000 1.172 499 E HN 0.395 nan 8.360 nan 0.000 0.404 500 E N 0.828 121.047 120.200 0.031 0.000 2.293 500 E HA 0.293 4.643 4.350 -0.000 0.000 0.270 500 E C -1.187 175.407 176.600 -0.010 0.000 0.879 500 E CA -0.730 55.712 56.400 0.070 0.000 0.756 500 E CB 2.259 32.026 29.700 0.112 0.000 1.208 500 E HN 0.247 nan 8.360 nan 0.000 0.428 501 T N 1.907 116.455 114.554 -0.011 0.000 2.811 501 T HA 0.295 4.645 4.350 -0.000 0.000 0.309 501 T C 0.413 175.059 174.700 -0.089 0.000 1.005 501 T CA -0.578 61.504 62.100 -0.029 0.000 0.955 501 T CB 0.699 69.554 68.868 -0.022 0.000 0.970 501 T HN 0.577 nan 8.240 nan 0.000 0.496 502 G N 1.703 110.405 108.800 -0.164 0.000 2.716 502 G HA2 0.163 4.123 3.960 -0.000 0.000 0.251 502 G HA3 0.163 4.123 3.960 -0.000 0.000 0.251 502 G C 1.054 175.594 174.900 -0.601 0.000 1.224 502 G CA -0.630 44.162 45.100 -0.514 0.000 0.891 502 G HN 0.712 nan 8.290 nan 0.000 0.561 503 S N -0.850 114.489 115.700 -0.602 0.000 2.805 503 S HA -0.025 4.445 4.470 -0.000 0.000 0.230 503 S C 0.971 175.444 174.600 -0.211 0.000 0.968 503 S CA 0.982 59.001 58.200 -0.302 0.000 0.976 503 S CB -0.713 62.380 63.200 -0.178 0.000 0.787 503 S HN 0.881 nan 8.310 nan 0.000 0.533 504 H N -2.784 116.278 119.070 -0.013 0.000 3.398 504 H HA 0.447 5.004 4.556 0.001 0.000 0.260 504 H C 1.370 176.688 175.328 -0.015 0.000 1.189 504 H CA -0.121 55.919 56.048 -0.014 0.000 1.145 504 H CB -0.117 29.636 29.762 -0.016 0.000 1.599 504 H HN 0.445 nan 8.280 nan 0.000 0.615 505 G N 1.852 110.739 108.800 0.144 0.000 2.179 505 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 505 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 505 G C 0.034 175.030 174.900 0.160 0.000 0.977 505 G CA 0.169 45.335 45.100 0.111 0.000 0.641 505 G HN 0.264 nan 8.290 nan 0.000 0.533 506 K N -0.187 120.453 120.400 0.400 0.000 2.098 506 K HA 0.664 4.984 4.320 -0.000 0.000 0.258 506 K C 0.097 176.782 176.600 0.142 0.000 0.973 506 K CA -1.171 55.219 56.287 0.172 0.000 0.898 506 K CB 1.933 34.369 32.500 -0.106 0.000 1.057 506 K HN 0.161 nan 8.250 nan 0.000 0.447 507 L N 1.764 122.977 121.223 -0.017 0.000 2.380 507 L HA 0.179 4.519 4.340 -0.000 0.000 0.273 507 L C -0.792 175.952 176.870 -0.209 0.000 1.138 507 L CA 0.030 54.786 54.840 -0.141 0.000 0.832 507 L CB 0.930 42.843 42.059 -0.245 0.000 1.124 507 L HN 0.270 nan 8.230 nan 0.000 0.454 508 V N 4.737 124.497 119.914 -0.256 0.000 2.709 508 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 508 V C -0.540 175.320 176.094 -0.390 0.000 1.062 508 V CA -0.705 61.453 62.300 -0.236 0.000 0.901 508 V CB 1.656 33.464 31.823 -0.026 0.000 1.003 508 V HN 0.429 nan 8.190 nan 0.000 0.425 509 F N 3.155 123.060 119.950 -0.076 0.000 2.379 509 F HA 0.666 5.193 4.527 -0.000 0.000 0.332 509 F C 0.557 176.091 175.800 -0.444 0.000 1.096 509 F CA -0.579 57.261 58.000 -0.267 0.000 1.105 509 F CB 1.131 39.996 39.000 -0.225 0.000 1.189 509 F HN 0.167 nan 8.300 nan 0.000 0.515 510 K N 3.061 123.063 120.400 -0.664 0.000 2.471 510 K HA 0.432 4.752 4.320 -0.000 0.000 0.252 510 K C -1.572 174.414 176.600 -1.023 0.000 0.938 510 K CA -0.548 55.221 56.287 -0.864 0.000 0.796 510 K CB 2.040 33.701 32.500 -1.399 0.000 1.161 510 K HN 0.399 nan 8.250 nan 0.000 0.425 511 F N 1.461 121.252 119.950 -0.265 0.000 2.444 511 F HA 0.370 4.897 4.527 -0.001 0.000 0.342 511 F C 0.793 176.562 175.800 -0.050 0.000 1.121 511 F CA -0.832 57.112 58.000 -0.093 0.000 0.997 511 F CB 1.711 40.732 39.000 0.035 0.000 1.130 511 F HN 0.180 nan 8.300 nan 0.000 0.454 512 K N 4.428 124.933 120.400 0.175 0.000 2.262 512 K HA 0.595 4.915 4.320 -0.000 0.000 0.282 512 K C -1.537 175.200 176.600 0.228 0.000 1.066 512 K CA -0.413 56.013 56.287 0.233 0.000 0.901 512 K CB 0.531 33.231 32.500 0.333 0.000 1.089 512 K HN 0.604 nan 8.250 nan 0.000 0.476 513 L N 3.848 125.198 121.223 0.212 0.000 2.346 513 L HA 0.530 4.870 4.340 -0.000 0.000 0.274 513 L C -0.255 176.806 176.870 0.317 0.000 1.007 513 L CA -0.493 54.484 54.840 0.229 0.000 0.818 513 L CB 1.840 43.980 42.059 0.134 0.000 1.284 513 L HN 0.571 nan 8.230 nan 0.000 0.424 514 R N 2.118 122.790 120.500 0.287 0.000 2.513 514 R HA 0.465 4.805 4.340 -0.000 0.000 0.301 514 R C -0.575 175.675 176.300 -0.084 0.000 0.968 514 R CA -0.845 55.345 56.100 0.151 0.000 0.872 514 R CB 1.311 31.659 30.300 0.081 0.000 1.177 514 R HN 0.603 nan 8.270 nan 0.000 0.444 515 R N 4.333 124.540 120.500 -0.487 0.000 2.537 515 R HA 0.121 4.461 4.340 -0.000 0.000 0.280 515 R C -0.109 175.952 176.300 -0.397 0.000 1.058 515 R CA -0.050 55.464 56.100 -0.977 0.000 1.057 515 R CB 0.442 30.154 30.300 -0.979 0.000 0.973 515 R HN 0.555 nan 8.270 nan 0.000 0.438 516 I N 7.373 127.757 120.570 -0.310 0.000 2.533 516 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 516 I C -1.721 174.317 176.117 -0.132 0.000 1.109 516 I CA -1.795 59.416 61.300 -0.149 0.000 1.412 516 I CB 0.845 38.792 38.000 -0.088 0.000 1.396 516 I HN 0.461 nan 8.210 nan 0.000 0.543 517 P HA 0.067 nan 4.420 nan 0.000 0.269 517 P C 0.702 177.969 177.300 -0.055 0.000 1.217 517 P CA 0.346 63.406 63.100 -0.068 0.000 0.783 517 P CB 0.562 32.236 31.700 -0.044 0.000 0.898 518 G N -0.358 108.414 108.800 -0.047 0.000 2.159 518 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.227 518 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.227 518 G C -0.106 174.774 174.900 -0.033 0.000 0.986 518 G CA -0.382 44.698 45.100 -0.032 0.000 0.651 518 G HN 0.579 nan 8.290 nan 0.000 0.523 519 Q N 0.322 120.092 119.800 -0.050 0.000 2.226 519 Q HA 0.540 4.880 4.340 -0.000 0.000 0.256 519 Q C -2.328 173.646 176.000 -0.043 0.000 0.962 519 Q CA -1.934 53.840 55.803 -0.048 0.000 0.887 519 Q CB 1.211 29.902 28.738 -0.079 0.000 1.282 519 Q HN 0.156 nan 8.270 nan 0.000 0.449 520 P HA -0.105 nan 4.420 nan 0.000 0.266 520 P C -0.853 176.427 177.300 -0.033 0.000 1.193 520 P CA 0.155 63.241 63.100 -0.023 0.000 0.770 520 P CB 0.387 32.081 31.700 -0.010 0.000 0.836 521 E N 1.906 122.092 120.200 -0.024 0.000 2.318 521 E HA 0.453 4.803 4.350 -0.000 0.000 0.265 521 E C -0.885 175.705 176.600 -0.016 0.000 1.069 521 E CA -0.805 55.582 56.400 -0.022 0.000 0.893 521 E CB 0.710 30.401 29.700 -0.016 0.000 1.076 521 E HN 0.268 nan 8.360 nan 0.000 0.414 522 L N 2.119 123.335 121.223 -0.010 0.000 2.329 522 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 522 L C -2.172 174.699 176.870 0.003 0.000 1.014 522 L CA -2.076 52.762 54.840 -0.003 0.000 0.814 522 L CB 1.739 43.798 42.059 0.001 0.000 1.257 522 L HN 0.573 nan 8.230 nan 0.000 0.424 523 P HA 0.495 nan 4.420 nan 0.000 0.285 523 P C -0.760 176.543 177.300 0.006 0.000 1.259 523 P CA 0.016 63.117 63.100 0.003 0.000 0.794 523 P CB 0.531 32.231 31.700 -0.001 0.000 0.940 524 W N 0.000 121.305 121.300 0.008 0.000 2.388 524 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 524 W CA 0.000 57.351 57.345 0.010 0.000 1.226 524 W CB 0.000 29.470 29.460 0.017 0.000 1.126 524 W HN 0.000 nan 8.180 nan 0.000 0.535