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 1y0o_1_C DATA FIRST_RESID 405 DATA SEQUENCE CEFSVSPSGL AFCDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GCKGGSCLIP PASVLLFDIE YIGKA 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 405 C HA 0.000 nan 4.460 nan 0.000 0.325 405 C C 0.000 174.711 174.990 -0.465 0.000 1.270 405 C CA 0.000 58.801 59.018 -0.362 0.000 1.963 405 C CB 0.000 27.513 27.740 -0.378 0.000 2.134 406 E N 1.750 121.753 120.200 -0.328 0.000 1.996 406 E HA 0.532 4.882 4.350 0.000 0.000 0.280 406 E C -0.213 176.219 176.600 -0.281 0.000 1.092 406 E CA -0.310 55.954 56.400 -0.227 0.000 0.862 406 E CB 0.373 29.999 29.700 -0.124 0.000 1.066 406 E HN 0.576 nan 8.360 nan 0.000 0.396 407 F N 1.896 121.783 119.950 -0.105 0.000 2.444 407 F HA 0.082 4.609 4.527 0.000 0.000 0.331 407 F C 1.133 176.800 175.800 -0.221 0.000 1.167 407 F CA -0.095 57.803 58.000 -0.171 0.000 1.262 407 F CB 1.143 40.091 39.000 -0.086 0.000 1.196 407 F HN 0.253 nan 8.300 nan 0.000 0.583 408 S N 1.647 117.245 115.700 -0.170 0.000 2.433 408 S HA 0.555 5.025 4.470 0.000 0.000 0.310 408 S C -1.043 173.553 174.600 -0.005 0.000 1.097 408 S CA -0.736 57.346 58.200 -0.196 0.000 1.103 408 S CB 0.500 63.398 63.200 -0.503 0.000 0.992 408 S HN 0.360 nan 8.310 nan 0.000 0.469 409 V N 5.849 125.798 119.914 0.058 0.000 2.364 409 V HA 0.408 4.528 4.120 0.000 0.000 0.272 409 V C 0.805 176.961 176.094 0.103 0.000 1.036 409 V CA -0.602 61.747 62.300 0.082 0.000 0.880 409 V CB 0.864 32.714 31.823 0.045 0.000 0.991 409 V HN 1.010 nan 8.190 nan 0.000 0.460 410 S N 5.656 121.435 115.700 0.131 0.000 2.624 410 S HA 0.319 4.789 4.470 0.000 0.000 0.263 410 S C -1.529 173.107 174.600 0.060 0.000 1.287 410 S CA -0.906 57.359 58.200 0.108 0.000 0.990 410 S CB 0.894 64.157 63.200 0.104 0.000 0.950 410 S HN 0.511 nan 8.310 nan 0.000 0.561 411 P HA -0.092 nan 4.420 nan 0.000 0.218 411 P C 1.405 178.717 177.300 0.021 0.000 1.146 411 P CA 1.574 64.692 63.100 0.029 0.000 0.813 411 P CB -0.132 31.582 31.700 0.023 0.000 0.778 412 S N -2.830 112.882 115.700 0.020 0.000 2.558 412 S HA 0.279 4.749 4.470 0.000 0.000 0.217 412 S C 1.693 176.298 174.600 0.009 0.000 0.975 412 S CA 0.598 58.804 58.200 0.011 0.000 0.912 412 S CB -0.673 62.530 63.200 0.006 0.000 0.776 412 S HN 0.280 nan 8.310 nan 0.000 0.526 413 G N 0.510 109.318 108.800 0.014 0.000 2.232 413 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 413 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 413 G C -0.102 174.796 174.900 -0.003 0.000 0.996 413 G CA -0.036 45.066 45.100 0.003 0.000 0.626 413 G HN 0.653 nan 8.290 nan 0.000 0.509 414 L N 2.107 123.339 121.223 0.016 0.000 2.477 414 L HA 0.669 5.009 4.340 0.000 0.000 0.272 414 L C 0.571 177.479 176.870 0.064 0.000 1.157 414 L CA 0.503 55.358 54.840 0.026 0.000 0.889 414 L CB 0.436 42.515 42.059 0.033 0.000 1.158 414 L HN 0.985 nan 8.230 nan 0.000 0.473 415 A N 5.575 128.401 122.820 0.010 0.000 2.356 415 A HA 0.851 5.171 4.320 0.000 0.000 0.323 415 A C -1.028 176.691 177.584 0.225 0.000 1.119 415 A CA -0.482 51.580 52.037 0.041 0.000 0.790 415 A CB 0.955 19.805 19.000 -0.250 0.000 1.273 415 A HN 0.802 nan 8.150 nan 0.000 0.452 416 F N -0.573 119.527 119.950 0.250 0.000 2.662 416 F HA 0.726 5.254 4.527 0.000 0.000 0.312 416 F C -1.038 174.980 175.800 0.363 0.000 1.113 416 F CA -1.605 56.602 58.000 0.345 0.000 0.951 416 F CB 1.046 40.133 39.000 0.146 0.000 1.344 416 F HN 0.795 nan 8.300 nan 0.000 0.462 417 C N 2.802 122.201 119.300 0.164 0.000 2.505 417 C HA 0.482 4.942 4.460 0.000 0.000 0.342 417 C C -1.473 173.578 174.990 0.102 0.000 1.121 417 C CA -0.531 58.420 59.018 -0.113 0.000 1.306 417 C CB 0.299 27.851 27.740 -0.314 0.000 1.897 417 C HN 0.834 nan 8.230 nan 0.000 0.446 418 D N 5.122 125.606 120.400 0.141 0.000 2.374 418 D HA 0.143 4.783 4.640 0.000 0.000 0.240 418 D C 0.919 177.261 176.300 0.069 0.000 1.229 418 D CA 0.048 54.148 54.000 0.166 0.000 0.895 418 D CB 1.324 42.245 40.800 0.203 0.000 1.046 418 D HN 0.570 nan 8.370 nan 0.000 0.498 419 K N 0.749 121.185 120.400 0.059 0.000 2.103 419 K HA 0.041 4.361 4.320 0.000 0.000 0.204 419 K C 0.545 177.169 176.600 0.040 0.000 1.052 419 K CA 0.622 56.926 56.287 0.029 0.000 0.945 419 K CB 0.485 33.003 32.500 0.030 0.000 0.722 419 K HN 0.204 nan 8.250 nan 0.000 0.443 420 V N 1.622 121.574 119.914 0.063 0.000 2.655 420 V HA 0.175 4.295 4.120 0.000 0.000 0.301 420 V C -0.386 175.755 176.094 0.078 0.000 1.082 420 V CA -1.042 61.298 62.300 0.066 0.000 0.899 420 V CB 2.218 34.084 31.823 0.072 0.000 1.014 420 V HN -0.245 nan 8.190 nan 0.000 0.429 421 V N 3.617 123.575 119.914 0.073 0.000 2.614 421 V HA 0.500 4.620 4.120 0.000 0.000 0.291 421 V C 1.313 177.446 176.094 0.066 0.000 1.049 421 V CA 0.358 62.700 62.300 0.070 0.000 1.038 421 V CB 1.394 33.255 31.823 0.064 0.000 0.980 421 V HN 1.023 nan 8.190 nan 0.000 0.481 422 G N 2.930 111.745 108.800 0.025 0.000 2.664 422 G HA2 0.080 4.040 3.960 0.000 0.000 0.242 422 G HA3 0.080 4.040 3.960 0.000 0.000 0.242 422 G C 0.149 175.029 174.900 -0.034 0.000 1.225 422 G CA 0.213 45.274 45.100 -0.065 0.000 0.849 422 G HN 1.001 nan 8.290 nan 0.000 0.581 423 Y N -1.180 119.098 120.300 -0.036 0.000 2.444 423 Y HA 0.503 5.053 4.550 0.000 0.000 0.249 423 Y C 1.165 177.040 175.900 -0.040 0.000 1.134 423 Y CA -0.478 57.604 58.100 -0.030 0.000 1.261 423 Y CB -0.141 38.302 38.460 -0.029 0.000 1.143 423 Y HN 0.574 nan 8.280 nan 0.000 0.523 424 G N 0.867 109.371 108.800 -0.493 0.000 2.828 424 G HA2 0.559 4.519 3.960 0.000 0.000 0.244 424 G HA3 0.559 4.519 3.960 0.000 0.000 0.244 424 G C -2.771 172.019 174.900 -0.183 0.000 1.365 424 G CA -1.984 42.922 45.100 -0.322 0.000 1.041 424 G HN -0.047 nan 8.290 nan 0.000 0.560 425 P HA 0.214 nan 4.420 nan 0.000 0.274 425 P C -0.217 177.061 177.300 -0.037 0.000 1.237 425 P CA -0.427 62.632 63.100 -0.068 0.000 0.793 425 P CB 0.604 32.275 31.700 -0.049 0.000 0.977 426 E N 0.754 120.953 120.200 -0.002 0.000 2.392 426 E HA 0.451 4.801 4.350 0.000 0.000 0.259 426 E C -0.414 176.224 176.600 0.064 0.000 1.108 426 E CA -1.032 55.388 56.400 0.033 0.000 0.916 426 E CB 0.435 30.137 29.700 0.004 0.000 0.989 426 E HN 0.391 nan 8.360 nan 0.000 0.432 427 A N 2.047 124.920 122.820 0.087 0.000 2.445 427 A HA 0.316 4.636 4.320 0.000 0.000 0.242 427 A C -0.192 177.382 177.584 -0.017 0.000 1.075 427 A CA -0.529 51.528 52.037 0.033 0.000 0.777 427 A CB 0.930 19.845 19.000 -0.143 0.000 1.013 427 A HN 0.495 nan 8.150 nan 0.000 0.493 428 V N 2.408 122.308 119.914 -0.023 0.000 2.715 428 V HA 0.496 4.616 4.120 0.000 0.000 0.310 428 V C 0.212 176.283 176.094 -0.038 0.000 1.054 428 V CA -1.015 61.269 62.300 -0.027 0.000 0.928 428 V CB 1.632 33.445 31.823 -0.016 0.000 1.007 428 V HN 1.023 nan 8.190 nan 0.000 0.437 429 K N 4.399 124.780 120.400 -0.032 0.000 2.451 429 K HA 0.422 4.742 4.320 0.000 0.000 0.280 429 K C 1.005 177.590 176.600 -0.025 0.000 1.020 429 K CA 1.162 57.432 56.287 -0.028 0.000 1.008 429 K CB 0.308 32.795 32.500 -0.022 0.000 0.917 429 K HN 1.529 nan 8.250 nan 0.000 0.478 430 G N 2.343 111.128 108.800 -0.024 0.000 2.234 430 G HA2 -0.296 3.664 3.960 0.000 0.000 0.235 430 G HA3 -0.296 3.664 3.960 0.000 0.000 0.235 430 G C -0.038 174.842 174.900 -0.032 0.000 0.997 430 G CA 0.427 45.514 45.100 -0.021 0.000 0.623 430 G HN 0.781 nan 8.290 nan 0.000 0.514 431 Q N 0.770 120.541 119.800 -0.047 0.000 2.317 431 Q HA 0.692 5.032 4.340 0.000 0.000 0.229 431 Q C 0.026 175.963 176.000 -0.105 0.000 0.984 431 Q CA -0.712 55.055 55.803 -0.059 0.000 0.911 431 Q CB 1.019 29.729 28.738 -0.047 0.000 1.217 431 Q HN 0.379 nan 8.270 nan 0.000 0.501 432 L N 1.761 122.920 121.223 -0.107 0.000 2.326 432 L HA 0.365 4.705 4.340 0.000 0.000 0.278 432 L C -0.246 176.479 176.870 -0.242 0.000 1.092 432 L CA -0.721 54.016 54.840 -0.172 0.000 0.810 432 L CB 0.944 42.941 42.059 -0.102 0.000 1.153 432 L HN 0.619 nan 8.230 nan 0.000 0.439 433 I N 3.727 123.992 120.570 -0.508 0.000 2.406 433 I HA 0.280 4.450 4.170 0.000 0.000 0.290 433 I C -0.048 175.826 176.117 -0.405 0.000 0.999 433 I CA -0.536 60.452 61.300 -0.520 0.000 1.124 433 I CB 1.745 39.145 38.000 -1.000 0.000 1.289 433 I HN 0.571 nan 8.210 nan 0.000 0.441 434 K N 5.524 125.875 120.400 -0.082 0.000 2.253 434 K HA 0.732 5.052 4.320 0.000 0.000 0.277 434 K C -0.996 175.651 176.600 0.077 0.000 1.053 434 K CA -0.288 55.991 56.287 -0.013 0.000 0.892 434 K CB 1.317 33.819 32.500 0.003 0.000 1.102 434 K HN 0.809 nan 8.250 nan 0.000 0.469 435 A N 4.273 127.163 122.820 0.118 0.000 2.449 435 A HA 0.430 4.750 4.320 0.000 0.000 0.302 435 A C -1.501 176.169 177.584 0.143 0.000 1.048 435 A CA -0.814 51.336 52.037 0.188 0.000 0.708 435 A CB 0.930 20.097 19.000 0.278 0.000 1.274 435 A HN 0.786 nan 8.150 nan 0.000 0.410 436 H N 0.389 119.574 119.070 0.191 0.000 2.483 436 H HA 0.674 5.230 4.556 0.000 0.000 0.338 436 H C -1.117 174.322 175.328 0.185 0.000 1.152 436 H CA 0.543 56.596 56.048 0.007 0.000 1.264 436 H CB 1.597 31.283 29.762 -0.128 0.000 1.510 436 H HN 0.762 nan 8.280 nan 0.000 0.530 437 Y N -1.404 118.964 120.300 0.114 0.000 2.677 437 Y HA 0.521 5.071 4.550 0.000 0.000 0.334 437 Y C -2.131 173.982 175.900 0.354 0.000 1.196 437 Y CA -0.988 57.290 58.100 0.297 0.000 1.059 437 Y CB 0.534 39.232 38.460 0.396 0.000 1.315 437 Y HN 0.217 nan 8.280 nan 0.000 0.455 438 V N 1.709 121.925 119.914 0.503 0.000 2.623 438 V HA 0.841 4.961 4.120 0.000 0.000 0.304 438 V C -0.114 176.096 176.094 0.192 0.000 1.054 438 V CA -0.250 62.209 62.300 0.265 0.000 0.882 438 V CB 1.700 33.631 31.823 0.179 0.000 1.002 438 V HN 1.218 nan 8.190 nan 0.000 0.424 439 G N 3.766 112.436 108.800 -0.217 0.000 2.461 439 G HA2 0.801 4.761 3.960 0.000 0.000 0.323 439 G HA3 0.801 4.761 3.960 0.000 0.000 0.323 439 G C -0.975 173.168 174.900 -1.261 0.000 1.229 439 G CA -0.632 43.795 45.100 -1.122 0.000 0.941 439 G HN 0.830 nan 8.290 nan 0.000 0.477 440 K N 1.475 121.463 120.400 -0.686 0.000 2.536 440 K HA 0.628 4.948 4.320 0.000 0.000 0.269 440 K C -1.107 175.612 176.600 0.198 0.000 0.965 440 K CA -1.007 55.186 56.287 -0.156 0.000 0.860 440 K CB 1.619 34.065 32.500 -0.090 0.000 1.423 440 K HN 0.340 nan 8.250 nan 0.000 0.438 441 L N 1.453 122.840 121.223 0.273 0.000 2.468 441 L HA 0.192 4.532 4.340 0.000 0.000 0.254 441 L C 1.338 178.269 176.870 0.102 0.000 1.171 441 L CA -0.714 54.231 54.840 0.175 0.000 0.809 441 L CB 0.634 42.770 42.059 0.129 0.000 1.155 441 L HN 0.772 nan 8.230 nan 0.000 0.473 442 E N 1.171 121.417 120.200 0.076 0.000 2.472 442 E HA -0.138 4.212 4.350 0.000 0.000 0.200 442 E C 0.954 177.585 176.600 0.052 0.000 1.046 442 E CA 0.545 56.982 56.400 0.061 0.000 0.871 442 E CB -0.219 29.510 29.700 0.049 0.000 0.806 442 E HN 0.581 nan 8.360 nan 0.000 0.533 443 N N -0.243 118.487 118.700 0.051 0.000 2.322 443 N HA 0.001 4.742 4.740 0.000 0.000 0.194 443 N C 1.139 176.674 175.510 0.041 0.000 1.126 443 N CA 0.774 53.849 53.050 0.041 0.000 0.845 443 N CB 0.416 38.924 38.487 0.035 0.000 0.976 443 N HN 0.092 nan 8.380 nan 0.000 0.475 444 G N 0.336 109.164 108.800 0.048 0.000 2.141 444 G HA2 -0.318 3.642 3.960 0.000 0.000 0.242 444 G HA3 -0.318 3.642 3.960 0.000 0.000 0.242 444 G C -0.232 174.692 174.900 0.040 0.000 0.982 444 G CA 0.227 45.350 45.100 0.039 0.000 0.662 444 G HN 0.609 nan 8.290 nan 0.000 0.527 445 K N 1.068 121.504 120.400 0.061 0.000 2.267 445 K HA 0.530 4.850 4.320 0.000 0.000 0.282 445 K C 0.449 177.104 176.600 0.092 0.000 1.078 445 K CA -0.628 55.702 56.287 0.072 0.000 0.903 445 K CB 0.803 33.353 32.500 0.083 0.000 1.111 445 K HN 0.005 nan 8.250 nan 0.000 0.475 446 V N 7.326 127.261 119.914 0.036 0.000 2.470 446 V HA 0.014 4.134 4.120 0.000 0.000 0.276 446 V C 0.716 176.823 176.094 0.022 0.000 1.040 446 V CA 0.024 62.300 62.300 -0.040 0.000 1.008 446 V CB -0.049 31.740 31.823 -0.056 0.000 0.990 446 V HN 0.801 nan 8.190 nan 0.000 0.477 447 F N 1.263 121.221 119.950 0.014 0.000 2.717 447 F HA 0.542 5.069 4.527 0.000 0.000 0.295 447 F C 0.454 176.294 175.800 0.068 0.000 1.117 447 F CA -0.247 57.769 58.000 0.027 0.000 1.361 447 F CB 0.417 39.422 39.000 0.010 0.000 1.112 447 F HN 0.456 nan 8.300 nan 0.000 0.594 448 D N -0.170 120.086 120.400 -0.240 0.000 2.717 448 D HA 0.429 5.069 4.640 0.000 0.000 0.223 448 D C -1.624 174.641 176.300 -0.059 0.000 1.240 448 D CA -0.275 53.733 54.000 0.012 0.000 0.801 448 D CB 2.414 43.392 40.800 0.297 0.000 1.556 448 D HN 0.023 nan 8.370 nan 0.000 0.462 449 S N 0.386 116.035 115.700 -0.084 0.000 2.543 449 S HA 0.388 4.858 4.470 0.000 0.000 0.271 449 S C 0.551 174.915 174.600 -0.394 0.000 1.148 449 S CA 0.068 58.145 58.200 -0.204 0.000 0.914 449 S CB 1.109 64.324 63.200 0.025 0.000 1.096 449 S HN 0.419 nan 8.310 nan 0.000 0.471 450 S N 3.064 118.282 115.700 -0.804 0.000 2.522 450 S HA 0.035 4.505 4.470 0.000 0.000 0.227 450 S C 0.865 175.260 174.600 -0.341 0.000 0.986 450 S CA 0.388 58.233 58.200 -0.591 0.000 0.929 450 S CB -0.665 62.180 63.200 -0.591 0.000 0.769 450 S HN 0.797 nan 8.310 nan 0.000 0.529 451 Y N 1.684 121.947 120.300 -0.062 0.000 2.546 451 Y HA 0.308 4.858 4.550 0.000 0.000 0.287 451 Y C 2.401 178.284 175.900 -0.029 0.000 1.158 451 Y CA 0.036 58.109 58.100 -0.046 0.000 1.307 451 Y CB -0.366 38.041 38.460 -0.088 0.000 1.036 451 Y HN 0.410 nan 8.280 nan 0.000 0.532 452 N N 0.362 119.097 118.700 0.058 0.000 2.415 452 N HA -0.031 4.709 4.740 0.000 0.000 0.174 452 N C -0.038 175.491 175.510 0.031 0.000 1.048 452 N CA 0.264 53.340 53.050 0.044 0.000 0.895 452 N CB 0.379 38.886 38.487 0.033 0.000 1.036 452 N HN 0.017 nan 8.380 nan 0.000 0.449 453 R N 0.435 120.941 120.500 0.011 0.000 2.254 453 R HA 0.308 4.648 4.340 0.000 0.000 0.318 453 R C 0.437 176.757 176.300 0.034 0.000 1.031 453 R CA -0.699 55.415 56.100 0.025 0.000 0.905 453 R CB 0.598 30.914 30.300 0.027 0.000 1.050 453 R HN 0.070 nan 8.270 nan 0.000 0.456 454 G N 2.799 111.628 108.800 0.048 0.000 3.397 454 G HA2 0.047 4.007 3.960 0.000 0.000 0.248 454 G HA3 0.047 4.007 3.960 0.000 0.000 0.248 454 G C -0.269 174.681 174.900 0.085 0.000 1.284 454 G CA -0.069 45.071 45.100 0.066 0.000 1.570 454 G HN 0.565 nan 8.290 nan 0.000 0.587 455 K N -1.129 119.319 120.400 0.081 0.000 2.568 455 K HA 0.541 4.862 4.320 0.000 0.000 0.273 455 K C -3.310 173.260 176.600 -0.050 0.000 0.951 455 K CA -1.885 54.439 56.287 0.062 0.000 0.854 455 K CB 2.012 34.534 32.500 0.036 0.000 1.424 455 K HN -0.155 nan 8.250 nan 0.000 0.427 456 P HA 0.095 nan 4.420 nan 0.000 0.274 456 P C -0.974 176.288 177.300 -0.063 0.000 1.246 456 P CA -0.649 62.155 63.100 -0.494 0.000 0.795 456 P CB 0.660 31.994 31.700 -0.610 0.000 1.006 457 L N 1.112 122.412 121.223 0.128 0.000 2.275 457 L HA 0.404 4.744 4.340 0.000 0.000 0.288 457 L C -0.365 176.675 176.870 0.282 0.000 1.046 457 L CA 0.333 55.331 54.840 0.264 0.000 0.805 457 L CB 0.748 43.055 42.059 0.413 0.000 1.193 457 L HN 0.265 nan 8.230 nan 0.000 0.426 458 T N 6.637 121.309 114.554 0.196 0.000 2.771 458 T HA 0.696 5.046 4.350 0.000 0.000 0.281 458 T C -0.810 173.997 174.700 0.178 0.000 0.982 458 T CA -0.039 62.117 62.100 0.094 0.000 0.978 458 T CB 0.431 69.313 68.868 0.023 0.000 0.930 458 T HN 0.465 nan 8.240 nan 0.000 0.447 459 F N 0.010 119.972 119.950 0.020 0.000 2.686 459 F HA 0.730 5.257 4.527 0.000 0.000 0.311 459 F C -0.746 175.051 175.800 -0.005 0.000 1.128 459 F CA -1.792 56.209 58.000 0.002 0.000 0.946 459 F CB 1.350 40.347 39.000 -0.006 0.000 1.336 459 F HN 0.332 nan 8.300 nan 0.000 0.457 460 R N 2.089 122.672 120.500 0.139 0.000 2.298 460 R HA 0.601 4.941 4.340 0.000 0.000 0.310 460 R C -1.198 175.197 176.300 0.159 0.000 1.068 460 R CA -0.502 55.627 56.100 0.048 0.000 0.957 460 R CB 0.694 31.026 30.300 0.054 0.000 1.003 460 R HN 0.776 nan 8.270 nan 0.000 0.454 461 I N 3.665 124.249 120.570 0.023 0.000 2.428 461 I HA 0.390 4.560 4.170 0.000 0.000 0.296 461 I C 0.809 176.951 176.117 0.042 0.000 0.985 461 I CA 0.681 62.037 61.300 0.093 0.000 1.260 461 I CB 1.716 39.695 38.000 -0.034 0.000 1.389 461 I HN 0.884 nan 8.210 nan 0.000 0.484 462 G N 4.432 113.263 108.800 0.053 0.000 2.136 462 G HA2 -0.171 3.789 3.960 0.000 0.000 0.242 462 G HA3 -0.171 3.789 3.960 0.000 0.000 0.242 462 G C 0.306 175.212 174.900 0.010 0.000 0.989 462 G CA 0.365 45.474 45.100 0.014 0.000 0.682 462 G HN 1.518 nan 8.290 nan 0.000 0.522 463 V N -3.837 116.090 119.914 0.021 0.000 3.166 463 V HA 0.696 4.816 4.120 0.000 0.000 0.332 463 V C 1.538 177.633 176.094 0.001 0.000 1.434 463 V CA 0.861 63.166 62.300 0.009 0.000 1.121 463 V CB 0.099 31.930 31.823 0.012 0.000 1.062 463 V HN 2.125 nan 8.190 nan 0.000 0.489 464 G N 1.264 110.060 108.800 -0.006 0.000 2.147 464 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 464 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 464 G C 0.615 175.490 174.900 -0.041 0.000 1.005 464 G CA 0.805 45.887 45.100 -0.030 0.000 0.713 464 G HN 0.750 nan 8.290 nan 0.000 0.515 465 E N -0.651 119.534 120.200 -0.025 0.000 2.299 465 E HA 0.269 4.620 4.350 0.000 0.000 0.193 465 E C 1.335 177.853 176.600 -0.137 0.000 0.998 465 E CA 1.043 57.419 56.400 -0.040 0.000 0.851 465 E CB 0.145 29.865 29.700 0.033 0.000 0.795 465 E HN 0.931 nan 8.360 nan 0.000 0.492 466 V N -0.670 119.125 119.914 -0.199 0.000 3.158 466 V HA 0.417 4.537 4.120 0.000 0.000 0.315 466 V C 0.541 176.439 176.094 -0.327 0.000 1.148 466 V CA -1.333 60.729 62.300 -0.396 0.000 1.042 466 V CB 1.175 32.614 31.823 -0.639 0.000 1.101 466 V HN 0.158 nan 8.190 nan 0.000 0.448 467 I N -1.055 119.240 120.570 -0.458 0.000 2.948 467 I HA 0.214 4.384 4.170 0.000 0.000 0.290 467 I C 1.367 177.355 176.117 -0.215 0.000 1.226 467 I CA -0.122 60.951 61.300 -0.379 0.000 1.413 467 I CB 0.056 37.723 38.000 -0.555 0.000 1.352 467 I HN 0.696 nan 8.210 nan 0.000 0.597 468 K N 3.729 124.036 120.400 -0.155 0.000 2.152 468 K HA -0.114 4.206 4.320 0.000 0.000 0.206 468 K C 1.996 178.575 176.600 -0.036 0.000 1.048 468 K CA 1.604 57.843 56.287 -0.080 0.000 0.933 468 K CB -0.492 31.965 32.500 -0.071 0.000 0.721 468 K HN 0.991 nan 8.250 nan 0.000 0.447 469 G N 0.470 109.255 108.800 -0.025 0.000 2.432 469 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 469 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 469 G C 0.856 175.808 174.900 0.086 0.000 1.135 469 G CA 0.422 45.546 45.100 0.039 0.000 0.767 469 G HN 0.273 nan 8.290 nan 0.000 0.550 470 W N 0.993 122.147 121.300 -0.244 0.000 2.409 470 W HA 0.150 4.810 4.660 0.000 0.000 0.299 470 W C 2.205 178.620 176.519 -0.172 0.000 1.203 470 W CA 0.778 57.957 57.345 -0.277 0.000 1.298 470 W CB -0.342 28.841 29.460 -0.462 0.000 1.127 470 W HN 0.110 nan 8.180 nan 0.000 0.528 471 D N -0.404 120.046 120.400 0.083 0.000 2.092 471 D HA -0.193 4.447 4.640 0.000 0.000 0.193 471 D C 2.006 178.297 176.300 -0.016 0.000 0.994 471 D CA 1.650 55.672 54.000 0.037 0.000 0.828 471 D CB -0.555 40.251 40.800 0.011 0.000 0.963 471 D HN 0.275 nan 8.370 nan 0.000 0.450 472 Q N -0.395 119.390 119.800 -0.026 0.000 2.123 472 Q HA 0.000 4.340 4.340 0.000 0.000 0.199 472 Q C 2.167 178.115 176.000 -0.087 0.000 0.966 472 Q CA 1.191 56.964 55.803 -0.050 0.000 0.845 472 Q CB -0.119 28.598 28.738 -0.035 0.000 0.907 472 Q HN 0.249 nan 8.270 nan 0.000 0.439 473 G N 0.103 108.852 108.800 -0.085 0.000 2.572 473 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 473 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 473 G C 1.272 176.055 174.900 -0.196 0.000 1.133 473 G CA 0.313 45.333 45.100 -0.132 0.000 0.791 473 G HN 0.198 nan 8.290 nan 0.000 0.538 474 I N -1.024 119.434 120.570 -0.186 0.000 3.300 474 I HA 0.206 4.376 4.170 0.000 0.000 0.279 474 I C 2.096 178.093 176.117 -0.201 0.000 1.172 474 I CA 0.006 61.170 61.300 -0.226 0.000 1.431 474 I CB 0.211 38.062 38.000 -0.248 0.000 1.240 474 I HN 0.089 nan 8.210 nan 0.000 0.453 475 L N 1.042 122.179 121.223 -0.143 0.000 2.209 475 L HA 0.346 4.686 4.340 0.000 0.000 0.207 475 L C 0.868 177.669 176.870 -0.114 0.000 1.094 475 L CA 1.320 56.089 54.840 -0.118 0.000 0.790 475 L CB -0.407 41.607 42.059 -0.075 0.000 0.932 475 L HN 0.326 nan 8.230 nan 0.000 0.447 476 G N -1.224 107.499 108.800 -0.130 0.000 2.612 476 G HA2 0.243 4.203 3.960 0.000 0.000 0.686 476 G HA3 0.243 4.203 3.960 0.000 0.000 0.686 476 G C -0.489 174.354 174.900 -0.094 0.000 1.274 476 G CA -0.100 44.916 45.100 -0.140 0.000 0.849 476 G HN 1.002 nan 8.290 nan 0.000 0.595 477 S N -1.323 114.326 115.700 -0.084 0.000 2.682 477 S HA 0.548 5.018 4.470 0.000 0.000 0.280 477 S C -1.431 173.147 174.600 -0.037 0.000 1.207 477 S CA -0.176 57.994 58.200 -0.050 0.000 0.987 477 S CB 0.915 64.090 63.200 -0.042 0.000 1.263 477 S HN 1.017 nan 8.310 nan 0.000 0.494 478 D N 1.268 121.657 120.400 -0.018 0.000 2.472 478 D HA 0.468 5.109 4.640 0.000 0.000 0.248 478 D C 1.425 177.732 176.300 0.011 0.000 1.174 478 D CA 2.344 56.342 54.000 -0.003 0.000 0.883 478 D CB 0.140 40.943 40.800 0.003 0.000 1.149 478 D HN 1.399 nan 8.370 nan 0.000 0.488 479 G N 2.426 111.241 108.800 0.024 0.000 2.184 479 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 479 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 479 G C 0.349 175.295 174.900 0.077 0.000 0.975 479 G CA -0.078 45.061 45.100 0.066 0.000 0.642 479 G HN 0.535 nan 8.290 nan 0.000 0.536 480 I N 1.317 121.866 120.570 -0.036 0.000 2.468 480 I HA 0.308 4.478 4.170 0.000 0.000 0.284 480 I C -2.483 173.474 176.117 -0.267 0.000 1.038 480 I CA -2.331 58.829 61.300 -0.232 0.000 1.083 480 I CB 2.453 40.294 38.000 -0.266 0.000 1.223 480 I HN -0.167 nan 8.210 nan 0.000 0.443 481 P HA 0.281 nan 4.420 nan 0.000 0.274 481 P C -2.548 174.607 177.300 -0.242 0.000 1.231 481 P CA -1.338 61.645 63.100 -0.196 0.000 0.790 481 P CB 0.014 31.647 31.700 -0.112 0.000 0.951 482 P HA 0.212 nan 4.420 nan 0.000 0.274 482 P C -0.067 177.177 177.300 -0.093 0.000 1.231 482 P CA 0.074 63.100 63.100 -0.123 0.000 0.790 482 P CB 0.388 32.045 31.700 -0.071 0.000 0.951 483 M N 1.604 121.154 119.600 -0.082 0.000 2.241 483 M HA 0.240 4.720 4.480 0.000 0.000 0.335 483 M C 0.026 176.408 176.300 0.137 0.000 1.122 483 M CA 0.124 55.433 55.300 0.015 0.000 1.164 483 M CB 0.158 32.765 32.600 0.011 0.000 1.459 483 M HN 0.153 nan 8.290 nan 0.000 0.461 484 L N 0.348 121.654 121.223 0.138 0.000 2.322 484 L HA 0.443 4.783 4.340 0.000 0.000 0.269 484 L C 0.192 176.975 176.870 -0.145 0.000 1.012 484 L CA -1.024 53.843 54.840 0.045 0.000 0.815 484 L CB 1.775 43.805 42.059 -0.048 0.000 1.295 484 L HN 0.605 nan 8.230 nan 0.000 0.438 485 T N 1.258 115.511 114.554 -0.502 0.000 2.908 485 T HA 0.219 4.569 4.350 0.000 0.000 0.301 485 T C 0.984 175.168 174.700 -0.861 0.000 1.019 485 T CA 1.256 62.753 62.100 -1.005 0.000 1.152 485 T CB 0.512 68.889 68.868 -0.817 0.000 0.966 485 T HN 1.043 nan 8.240 nan 0.000 0.540 486 G N 2.366 110.782 108.800 -0.640 0.000 2.176 486 G HA2 -0.138 3.822 3.960 0.000 0.000 0.253 486 G HA3 -0.138 3.822 3.960 0.000 0.000 0.253 486 G C 0.406 175.286 174.900 -0.034 0.000 0.979 486 G CA -0.197 44.745 45.100 -0.263 0.000 0.641 486 G HN 1.126 nan 8.290 nan 0.000 0.530 487 G N -0.510 108.264 108.800 -0.043 0.000 2.476 487 G HA2 0.569 4.529 3.960 0.000 0.000 0.286 487 G HA3 0.569 4.529 3.960 0.000 0.000 0.286 487 G C -0.305 174.664 174.900 0.114 0.000 1.177 487 G CA 0.035 45.173 45.100 0.064 0.000 0.870 487 G HN 0.490 nan 8.290 nan 0.000 0.528 488 K N 0.312 120.779 120.400 0.110 0.000 2.450 488 K HA 0.456 4.777 4.320 0.000 0.000 0.257 488 K C -0.598 176.071 176.600 0.114 0.000 0.953 488 K CA -0.731 55.627 56.287 0.118 0.000 0.844 488 K CB 1.308 33.872 32.500 0.107 0.000 1.103 488 K HN 0.566 nan 8.250 nan 0.000 0.429 489 R N 2.435 123.006 120.500 0.118 0.000 2.686 489 R HA 0.376 4.716 4.340 0.000 0.000 0.286 489 R C -1.287 175.108 176.300 0.160 0.000 0.969 489 R CA -0.422 55.763 56.100 0.143 0.000 0.898 489 R CB 2.093 32.471 30.300 0.131 0.000 1.183 489 R HN 0.502 nan 8.270 nan 0.000 0.456 490 T N 4.977 119.657 114.554 0.210 0.000 2.795 490 T HA 0.438 4.788 4.350 0.000 0.000 0.282 490 T C -0.434 174.515 174.700 0.416 0.000 0.980 490 T CA -0.465 61.803 62.100 0.280 0.000 1.012 490 T CB 0.764 69.775 68.868 0.238 0.000 0.936 490 T HN 0.328 nan 8.240 nan 0.000 0.457 491 L N 2.872 124.311 121.223 0.360 0.000 2.346 491 L HA 0.648 4.988 4.340 0.000 0.000 0.274 491 L C 0.183 177.162 176.870 0.181 0.000 1.007 491 L CA -1.008 54.001 54.840 0.283 0.000 0.818 491 L CB 2.067 44.233 42.059 0.177 0.000 1.284 491 L HN 0.417 nan 8.230 nan 0.000 0.424 492 R N 3.501 123.943 120.500 -0.097 0.000 2.337 492 R HA 0.603 4.943 4.340 0.000 0.000 0.319 492 R C -1.399 174.855 176.300 -0.076 0.000 0.954 492 R CA -0.398 55.554 56.100 -0.246 0.000 0.840 492 R CB 0.809 30.616 30.300 -0.821 0.000 1.164 492 R HN 0.593 nan 8.270 nan 0.000 0.472 493 I N 6.664 127.268 120.570 0.057 0.000 2.330 493 I HA 0.376 4.546 4.170 0.000 0.000 0.289 493 I C -2.149 173.994 176.117 0.044 0.000 1.001 493 I CA -2.706 58.641 61.300 0.077 0.000 1.193 493 I CB 1.922 40.031 38.000 0.182 0.000 1.345 493 I HN 0.392 nan 8.210 nan 0.000 0.461 494 P HA 0.149 nan 4.420 nan 0.000 0.272 494 P C -2.058 175.245 177.300 0.006 0.000 1.223 494 P CA -1.146 61.956 63.100 0.003 0.000 0.784 494 P CB 0.267 31.963 31.700 -0.007 0.000 0.923 495 P HA -0.238 nan 4.420 nan 0.000 0.216 495 P C 1.302 178.593 177.300 -0.015 0.000 1.150 495 P CA 1.561 64.665 63.100 0.006 0.000 0.843 495 P CB -0.323 31.385 31.700 0.014 0.000 0.787 496 E N -0.200 119.991 120.200 -0.015 0.000 2.267 496 E HA -0.146 4.204 4.350 0.000 0.000 0.197 496 E C 1.213 177.788 176.600 -0.041 0.000 0.998 496 E CA 1.014 57.401 56.400 -0.023 0.000 0.830 496 E CB -0.888 28.803 29.700 -0.016 0.000 0.751 496 E HN 0.293 nan 8.360 nan 0.000 0.491 497 L N -0.130 121.065 121.223 -0.046 0.000 2.910 497 L HA 0.431 4.771 4.340 0.000 0.000 0.252 497 L C 0.943 177.742 176.870 -0.120 0.000 1.195 497 L CA -0.060 54.742 54.840 -0.064 0.000 1.003 497 L CB 0.528 42.567 42.059 -0.032 0.000 1.328 497 L HN 0.214 nan 8.230 nan 0.000 0.540 498 A N -1.110 121.612 122.820 -0.162 0.000 2.751 498 A HA 0.315 4.635 4.320 0.000 0.000 0.201 498 A C 0.320 177.596 177.584 -0.513 0.000 1.619 498 A CA 0.001 51.824 52.037 -0.358 0.000 1.607 498 A CB -0.121 18.775 19.000 -0.175 0.000 1.580 498 A HN 0.109 nan 8.150 nan 0.000 0.499 499 Y N 0.978 121.258 120.300 -0.035 0.000 2.467 499 Y HA 0.418 4.968 4.550 0.000 0.000 0.250 499 Y C 1.754 177.627 175.900 -0.045 0.000 1.155 499 Y CA 0.101 58.169 58.100 -0.055 0.000 1.249 499 Y CB -0.183 38.230 38.460 -0.079 0.000 1.146 499 Y HN 0.952 nan 8.280 nan 0.000 0.524 500 G N 0.845 109.676 108.800 0.051 0.000 2.582 500 G HA2 -0.365 3.596 3.960 0.000 0.000 0.288 500 G HA3 -0.365 3.596 3.960 0.000 0.000 0.288 500 G C 0.663 175.583 174.900 0.033 0.000 1.247 500 G CA 0.624 45.741 45.100 0.029 0.000 0.972 500 G HN 0.299 nan 8.290 nan 0.000 0.557 501 D N 0.460 120.871 120.400 0.018 0.000 2.347 501 D HA 0.032 4.672 4.640 0.000 0.000 0.215 501 D C 2.529 178.833 176.300 0.006 0.000 0.976 501 D CA 0.565 54.570 54.000 0.009 0.000 0.884 501 D CB -0.023 40.779 40.800 0.003 0.000 0.915 501 D HN 0.437 nan 8.370 nan 0.000 0.526 502 R N 0.364 120.874 120.500 0.016 0.000 2.093 502 R HA 0.153 4.493 4.340 0.000 0.000 0.224 502 R C 1.341 177.630 176.300 -0.019 0.000 1.101 502 R CA 0.763 56.864 56.100 0.002 0.000 0.979 502 R CB 0.023 30.330 30.300 0.011 0.000 0.877 502 R HN 0.137 nan 8.270 nan 0.000 0.441 503 G N 0.040 108.841 108.800 0.002 0.000 2.693 503 G HA2 -0.072 3.888 3.960 0.000 0.000 0.226 503 G HA3 -0.072 3.888 3.960 0.000 0.000 0.226 503 G C -0.694 174.088 174.900 -0.197 0.000 1.354 503 G CA -0.389 44.671 45.100 -0.067 0.000 0.873 503 G HN 0.610 nan 8.290 nan 0.000 0.562 504 A N -2.299 120.305 122.820 -0.359 0.000 2.529 504 A HA 1.035 5.355 4.320 0.000 0.000 0.296 504 A C 1.281 178.661 177.584 -0.341 0.000 1.205 504 A CA 1.116 52.860 52.037 -0.488 0.000 0.671 504 A CB 0.687 19.007 19.000 -1.134 0.000 1.301 504 A HN 3.039 nan 8.150 nan 0.000 0.450 505 G N -1.588 107.039 108.800 -0.289 0.000 2.359 505 G HA2 -0.152 3.808 3.960 0.000 0.000 0.298 505 G HA3 -0.152 3.808 3.960 0.000 0.000 0.298 505 G C 0.561 175.386 174.900 -0.124 0.000 1.030 505 G CA 0.456 45.452 45.100 -0.173 0.000 1.149 505 G HN 1.529 nan 8.290 nan 0.000 0.512 506 C N -0.512 118.723 119.300 -0.109 0.000 3.230 506 C HA 0.242 4.702 4.460 0.000 0.000 0.300 506 C C 2.486 177.444 174.990 -0.054 0.000 1.292 506 C CA 0.393 59.364 59.018 -0.077 0.000 1.707 506 C CB -0.080 27.614 27.740 -0.076 0.000 2.181 506 C HN 0.721 nan 8.230 nan 0.000 0.655 507 K N 1.768 122.137 120.400 -0.052 0.000 2.144 507 K HA -0.178 4.142 4.320 0.000 0.000 0.209 507 K C 1.891 178.474 176.600 -0.027 0.000 1.047 507 K CA 1.912 58.178 56.287 -0.036 0.000 0.927 507 K CB -0.398 32.084 32.500 -0.031 0.000 0.716 507 K HN 0.629 nan 8.250 nan 0.000 0.454 508 G N -0.938 107.846 108.800 -0.028 0.000 3.088 508 G HA2 0.209 4.169 3.960 0.000 0.000 0.212 508 G HA3 0.209 4.169 3.960 0.000 0.000 0.212 508 G C 0.833 175.721 174.900 -0.020 0.000 1.173 508 G CA 0.501 45.589 45.100 -0.020 0.000 0.779 508 G HN 0.456 nan 8.290 nan 0.000 0.540 509 G N -0.943 107.843 108.800 -0.024 0.000 2.493 509 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 509 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 509 G C 0.443 175.328 174.900 -0.025 0.000 1.109 509 G CA 0.450 45.537 45.100 -0.021 0.000 0.689 509 G HN 0.982 nan 8.290 nan 0.000 0.516 510 S N -0.766 114.917 115.700 -0.028 0.000 2.648 510 S HA 0.637 5.107 4.470 0.000 0.000 0.305 510 S C 0.175 174.748 174.600 -0.046 0.000 1.094 510 S CA 0.097 58.277 58.200 -0.032 0.000 0.983 510 S CB 1.275 64.460 63.200 -0.025 0.000 1.101 510 S HN 0.922 nan 8.310 nan 0.000 0.514 511 C N 3.767 123.035 119.300 -0.054 0.000 2.452 511 C HA 0.352 4.812 4.460 0.000 0.000 0.379 511 C C 1.843 176.781 174.990 -0.085 0.000 1.275 511 C CA -0.716 58.254 59.018 -0.081 0.000 2.056 511 C CB 0.372 28.059 27.740 -0.088 0.000 2.506 511 C HN 0.899 nan 8.230 nan 0.000 0.560 512 L N 2.913 124.067 121.223 -0.114 0.000 2.127 512 L HA 0.344 4.684 4.340 0.000 0.000 0.203 512 L C 0.532 177.303 176.870 -0.164 0.000 1.080 512 L CA 1.932 56.707 54.840 -0.108 0.000 0.768 512 L CB -0.233 41.766 42.059 -0.100 0.000 0.924 512 L HN 0.617 nan 8.230 nan 0.000 0.444 513 I N 1.952 122.370 120.570 -0.253 0.000 2.354 513 I HA 0.258 4.428 4.170 0.000 0.000 0.286 513 I C -2.172 173.838 176.117 -0.179 0.000 1.007 513 I CA -1.942 59.180 61.300 -0.298 0.000 1.167 513 I CB 1.498 39.205 38.000 -0.488 0.000 1.320 513 I HN 0.002 nan 8.210 nan 0.000 0.458 514 P HA 0.114 nan 4.420 nan 0.000 0.269 514 P C -2.444 174.826 177.300 -0.049 0.000 1.217 514 P CA -0.815 62.245 63.100 -0.068 0.000 0.783 514 P CB -0.082 31.591 31.700 -0.043 0.000 0.898 515 P HA 0.015 nan 4.420 nan 0.000 0.268 515 P C -0.013 177.284 177.300 -0.004 0.000 1.208 515 P CA 0.882 63.974 63.100 -0.014 0.000 0.777 515 P CB 0.018 31.710 31.700 -0.013 0.000 0.875 516 A N 0.840 123.665 122.820 0.009 0.000 2.826 516 A HA -0.203 4.117 4.320 0.000 0.000 0.274 516 A C 0.586 178.178 177.584 0.012 0.000 1.443 516 A CA 0.923 52.967 52.037 0.010 0.000 0.833 516 A CB -2.547 16.455 19.000 0.004 0.000 1.023 516 A HN 0.404 nan 8.150 nan 0.000 0.600 517 S N -0.498 115.212 115.700 0.016 0.000 2.523 517 S HA 0.438 4.908 4.470 0.000 0.000 0.275 517 S C 0.500 175.123 174.600 0.038 0.000 1.281 517 S CA -0.124 58.086 58.200 0.017 0.000 1.050 517 S CB 1.371 64.565 63.200 -0.010 0.000 0.937 517 S HN 0.708 nan 8.310 nan 0.000 0.492 518 V N 5.522 125.458 119.914 0.037 0.000 2.530 518 V HA 0.289 4.409 4.120 0.000 0.000 0.282 518 V C 0.081 176.226 176.094 0.085 0.000 1.048 518 V CA -0.281 62.048 62.300 0.047 0.000 0.997 518 V CB 0.595 32.432 31.823 0.023 0.000 0.987 518 V HN 0.665 nan 8.190 nan 0.000 0.477 519 L N 6.029 127.334 121.223 0.136 0.000 2.325 519 L HA 0.610 4.950 4.340 0.000 0.000 0.278 519 L C -0.628 176.349 176.870 0.177 0.000 1.023 519 L CA -0.572 54.389 54.840 0.203 0.000 0.811 519 L CB 1.701 43.989 42.059 0.382 0.000 1.249 519 L HN 0.404 nan 8.230 nan 0.000 0.431 520 L N 2.863 124.126 121.223 0.066 0.000 2.313 520 L HA 0.551 4.891 4.340 0.000 0.000 0.283 520 L C -1.090 175.736 176.870 -0.073 0.000 1.013 520 L CA -0.200 54.689 54.840 0.081 0.000 0.816 520 L CB 1.561 43.673 42.059 0.088 0.000 1.236 520 L HN 0.361 nan 8.230 nan 0.000 0.419 521 F N 0.731 120.806 119.950 0.209 0.000 2.565 521 F HA 0.376 4.903 4.527 0.000 0.000 0.313 521 F C -0.231 175.666 175.800 0.161 0.000 1.091 521 F CA -0.761 57.364 58.000 0.208 0.000 0.915 521 F CB 2.151 41.294 39.000 0.238 0.000 1.208 521 F HN 0.317 nan 8.300 nan 0.000 0.453 522 D N 3.598 124.220 120.400 0.370 0.000 2.349 522 D HA 0.481 5.121 4.640 0.000 0.000 0.232 522 D C -0.584 175.888 176.300 0.287 0.000 1.071 522 D CA 0.056 54.215 54.000 0.265 0.000 0.832 522 D CB 1.428 42.354 40.800 0.211 0.000 1.086 522 D HN 0.289 nan 8.370 nan 0.000 0.504 523 I N 2.383 123.054 120.570 0.167 0.000 2.406 523 I HA 0.177 4.347 4.170 0.000 0.000 0.290 523 I C 0.084 176.284 176.117 0.138 0.000 0.999 523 I CA -0.726 60.626 61.300 0.087 0.000 1.124 523 I CB 1.715 39.585 38.000 -0.217 0.000 1.289 523 I HN -0.013 nan 8.210 nan 0.000 0.441 524 E N 6.538 126.865 120.200 0.211 0.000 2.073 524 E HA 0.133 4.483 4.350 0.000 0.000 0.269 524 E C -1.058 175.689 176.600 0.245 0.000 0.917 524 E CA -0.432 56.107 56.400 0.232 0.000 0.757 524 E CB 1.577 31.458 29.700 0.301 0.000 1.111 524 E HN 0.501 nan 8.360 nan 0.000 0.410 525 Y N 5.456 125.778 120.300 0.036 0.000 2.585 525 Y HA 0.033 4.583 4.550 0.000 0.000 0.354 525 Y C 0.918 176.816 175.900 -0.002 0.000 1.024 525 Y CA -0.701 57.392 58.100 -0.012 0.000 1.321 525 Y CB 0.355 38.780 38.460 -0.059 0.000 1.151 525 Y HN 0.428 nan 8.280 nan 0.000 0.525 526 I N 4.912 125.578 120.570 0.160 0.000 2.353 526 I HA -0.008 4.162 4.170 0.000 0.000 0.248 526 I C 1.508 177.527 176.117 -0.164 0.000 1.119 526 I CA 1.781 63.094 61.300 0.023 0.000 1.417 526 I CB -1.277 36.775 38.000 0.088 0.000 1.078 526 I HN 0.926 nan 8.210 nan 0.000 0.421 527 G N -0.228 108.459 108.800 -0.188 0.000 2.250 527 G HA2 -0.067 3.893 3.960 0.000 0.000 0.189 527 G HA3 -0.067 3.893 3.960 0.000 0.000 0.189 527 G C 0.472 175.370 174.900 -0.003 0.000 1.298 527 G CA 0.086 45.011 45.100 -0.291 0.000 1.246 527 G HN -0.031 nan 8.290 nan 0.000 0.513 528 K N -1.879 118.498 120.400 -0.039 0.000 2.489 528 K HA 0.093 4.413 4.320 0.000 0.000 0.421 528 K C 1.116 177.706 176.600 -0.015 0.000 0.426 528 K CA 1.591 57.869 56.287 -0.014 0.000 1.856 528 K CB -1.584 30.911 32.500 -0.008 0.000 0.710 528 K HN 2.835 nan 8.250 nan 0.000 0.393 529 A N 0.000 122.819 122.820 -0.002 0.000 2.254 529 A HA 0.000 4.320 4.320 0.000 0.000 0.244 529 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 529 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486