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 1fu1_1_B DATA FIRST_RESID 401 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDMA MEKGKYVGEL RKALLSGAGP ADVYTFNFSK ESXYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELIXYX LDTTAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKXVSAKE ALETDLYKRF ILVLNEKKTK IRSLHNKLLN DATA SEQUENCE AAQ 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.060 176.300 -0.400 0.000 1.140 401 M CA 0.000 55.146 55.300 -0.257 0.000 0.988 401 M CB 0.000 32.460 32.600 -0.234 0.000 1.302 402 E N 2.101 121.872 120.200 -0.714 0.000 2.343 402 E HA 0.573 4.899 4.350 -0.039 0.000 0.269 402 E C -1.049 174.824 176.600 -1.211 0.000 1.047 402 E CA -0.254 55.486 56.400 -1.099 0.000 0.874 402 E CB 1.617 30.178 29.700 -1.900 0.000 1.033 402 E HN 0.612 nan 8.360 nan 0.000 0.409 403 R N 1.320 121.315 120.500 -0.843 0.000 2.604 403 R HA 0.383 4.699 4.340 -0.039 0.000 0.270 403 R C -1.467 174.759 176.300 -0.125 0.000 1.052 403 R CA -0.726 55.068 56.100 -0.511 0.000 0.902 403 R CB 1.427 31.291 30.300 -0.726 0.000 1.233 403 R HN 0.308 nan 8.270 nan 0.000 0.455 404 K N 4.484 124.953 120.400 0.114 0.000 2.468 404 K HA 0.527 4.823 4.320 -0.039 0.000 0.252 404 K C -1.566 175.077 176.600 0.072 0.000 0.932 404 K CA -0.511 55.877 56.287 0.168 0.000 0.794 404 K CB 1.453 34.112 32.500 0.265 0.000 1.241 404 K HN 0.517 nan 8.250 nan 0.000 0.428 405 I N 2.982 123.601 120.570 0.082 0.000 2.569 405 I HA 0.545 4.691 4.170 -0.039 0.000 0.296 405 I C -0.725 175.433 176.117 0.069 0.000 1.028 405 I CA -0.758 60.578 61.300 0.060 0.000 1.082 405 I CB 2.191 40.233 38.000 0.069 0.000 1.264 405 I HN 0.856 nan 8.210 nan 0.000 0.429 406 S N 4.290 120.040 115.700 0.083 0.000 2.588 406 S HA 0.590 5.037 4.470 -0.039 0.000 0.269 406 S C -0.920 173.744 174.600 0.107 0.000 1.157 406 S CA -1.239 57.008 58.200 0.079 0.000 0.824 406 S CB 2.076 65.266 63.200 -0.016 0.000 1.126 406 S HN 0.767 nan 8.310 nan 0.000 0.464 407 R N 0.646 121.165 120.500 0.031 0.000 2.428 407 R HA 0.856 5.173 4.340 -0.039 0.000 0.294 407 R C -0.282 175.845 176.300 -0.289 0.000 1.000 407 R CA -0.859 55.114 56.100 -0.211 0.000 0.960 407 R CB 0.602 30.775 30.300 -0.213 0.000 1.076 407 R HN 0.887 nan 8.270 nan 0.000 0.475 408 I N -2.154 118.164 120.570 -0.420 0.000 3.191 408 I HA 0.498 4.644 4.170 -0.039 0.000 0.313 408 I C -1.134 174.760 176.117 -0.372 0.000 1.193 408 I CA -1.373 59.696 61.300 -0.386 0.000 0.968 408 I CB 2.719 40.333 38.000 -0.643 0.000 1.262 408 I HN 0.562 nan 8.210 nan 0.000 0.456 409 H N 3.075 122.135 119.070 -0.016 0.000 2.547 409 H HA 0.564 5.096 4.556 -0.039 0.000 0.342 409 H C -0.993 174.349 175.328 0.022 0.000 1.048 409 H CA -0.518 55.538 56.048 0.012 0.000 1.204 409 H CB 2.428 32.214 29.762 0.040 0.000 1.493 409 H HN 0.473 nan 8.280 nan 0.000 0.511 410 L N 3.246 124.500 121.223 0.051 0.000 2.371 410 L HA 0.052 4.368 4.340 -0.039 0.000 0.272 410 L C 1.702 178.557 176.870 -0.025 0.000 1.124 410 L CA -0.366 54.435 54.840 -0.064 0.000 0.816 410 L CB 1.204 43.108 42.059 -0.258 0.000 1.129 410 L HN 0.394 nan 8.230 nan 0.000 0.448 411 V N 1.407 121.282 119.914 -0.066 0.000 2.332 411 V HA -0.280 3.817 4.120 -0.039 0.000 0.248 411 V C 2.272 178.335 176.094 -0.052 0.000 1.055 411 V CA 2.358 64.622 62.300 -0.060 0.000 1.038 411 V CB -0.430 31.337 31.823 -0.094 0.000 0.651 411 V HN 1.046 nan 8.190 nan 0.000 0.450 412 S N -0.562 115.097 115.700 -0.068 0.000 2.481 412 S HA -0.035 4.412 4.470 -0.039 0.000 0.231 412 S C 0.817 175.405 174.600 -0.020 0.000 0.996 412 S CA 0.618 58.790 58.200 -0.046 0.000 0.942 412 S CB -0.191 62.973 63.200 -0.060 0.000 0.768 412 S HN 0.766 nan 8.310 nan 0.000 0.520 413 E N 1.794 121.986 120.200 -0.013 0.000 3.374 413 E HA 0.198 4.524 4.350 -0.039 0.000 0.223 413 E C -2.290 174.350 176.600 0.067 0.000 1.210 413 E CA -1.696 54.730 56.400 0.043 0.000 0.987 413 E CB 1.467 31.225 29.700 0.097 0.000 1.322 413 E HN 0.323 nan 8.360 nan 0.000 0.404 414 P HA -0.130 nan 4.420 nan 0.000 0.233 414 P C 1.155 178.391 177.300 -0.107 0.000 1.167 414 P CA 0.918 63.968 63.100 -0.083 0.000 0.770 414 P CB 0.445 32.087 31.700 -0.095 0.000 0.837 415 S N -1.327 114.382 115.700 0.015 0.000 2.456 415 S HA 0.088 4.534 4.470 -0.039 0.000 0.224 415 S C 1.043 175.719 174.600 0.128 0.000 1.035 415 S CA -0.057 58.167 58.200 0.041 0.000 0.940 415 S CB -0.363 62.861 63.200 0.039 0.000 0.799 415 S HN -0.123 nan 8.310 nan 0.000 0.508 416 I N 3.408 124.090 120.570 0.188 0.000 2.331 416 I HA 0.335 4.482 4.170 -0.039 0.000 0.292 416 I C -0.122 176.159 176.117 0.273 0.000 0.998 416 I CA -0.229 61.191 61.300 0.199 0.000 1.267 416 I CB 0.674 38.790 38.000 0.193 0.000 1.386 416 I HN 0.078 nan 8.210 nan 0.000 0.476 417 T N 6.635 121.245 114.554 0.093 0.000 2.814 417 T HA 0.236 4.562 4.350 -0.039 0.000 0.297 417 T C -0.048 174.430 174.700 -0.370 0.000 0.956 417 T CA 0.018 61.995 62.100 -0.206 0.000 1.123 417 T CB 0.145 68.824 68.868 -0.316 0.000 0.902 417 T HN 0.351 nan 8.240 nan 0.000 0.528 418 H N 1.063 119.822 119.070 -0.519 0.000 2.567 418 H HA 0.634 5.167 4.556 -0.037 0.000 0.345 418 H C -0.762 174.115 175.328 -0.753 0.000 1.169 418 H CA -0.741 55.054 56.048 -0.423 0.000 1.227 418 H CB 0.799 30.469 29.762 -0.153 0.000 1.607 418 H HN 0.461 nan 8.280 nan 0.000 0.534 419 F N 0.800 120.772 119.950 0.036 0.000 2.532 419 F HA 0.398 4.902 4.527 -0.038 0.000 0.321 419 F C -0.835 174.936 175.800 -0.048 0.000 1.089 419 F CA -0.849 57.130 58.000 -0.034 0.000 0.926 419 F CB 1.286 40.263 39.000 -0.039 0.000 1.168 419 F HN 0.169 nan 8.300 nan 0.000 0.459 420 L N 2.596 123.866 121.223 0.077 0.000 2.333 420 L HA 0.472 4.788 4.340 -0.039 0.000 0.280 420 L C -0.806 176.046 176.870 -0.030 0.000 1.004 420 L CA -0.401 54.410 54.840 -0.048 0.000 0.820 420 L CB 1.727 43.678 42.059 -0.180 0.000 1.247 420 L HN 0.655 nan 8.230 nan 0.000 0.416 421 Q N 3.722 123.489 119.800 -0.054 0.000 2.357 421 Q HA 0.587 4.903 4.340 -0.039 0.000 0.266 421 Q C -1.812 174.145 176.000 -0.071 0.000 1.021 421 Q CA -0.546 55.222 55.803 -0.058 0.000 0.784 421 Q CB 1.718 30.415 28.738 -0.069 0.000 1.243 421 Q HN 0.503 nan 8.270 nan 0.000 0.465 422 V N 3.103 122.995 119.914 -0.037 0.000 2.398 422 V HA 0.466 4.562 4.120 -0.039 0.000 0.286 422 V C -0.491 175.738 176.094 0.225 0.000 1.026 422 V CA -0.372 61.936 62.300 0.013 0.000 0.868 422 V CB 1.741 33.465 31.823 -0.165 0.000 0.982 422 V HN 0.765 nan 8.190 nan 0.000 0.443 423 S N 4.661 120.500 115.700 0.231 0.000 2.500 423 S HA 0.831 5.278 4.470 -0.039 0.000 0.301 423 S C -1.027 173.822 174.600 0.415 0.000 1.092 423 S CA -0.683 57.627 58.200 0.183 0.000 1.030 423 S CB 1.455 64.636 63.200 -0.031 0.000 1.031 423 S HN 0.853 nan 8.310 nan 0.000 0.483 424 W N 1.203 122.487 121.300 -0.026 0.000 3.066 424 W HA 0.649 5.287 4.660 -0.038 0.000 0.330 424 W C 0.044 176.564 176.519 0.000 0.000 1.253 424 W CA -0.785 56.575 57.345 0.025 0.000 1.187 424 W CB 0.383 29.877 29.460 0.056 0.000 1.434 424 W HN 0.357 nan 8.180 nan 0.000 0.572 425 E N 0.869 121.155 120.200 0.143 0.000 2.033 425 E HA 0.029 4.355 4.350 -0.039 0.000 0.194 425 E C 1.288 177.910 176.600 0.035 0.000 0.960 425 E CA 1.230 57.632 56.400 0.002 0.000 0.842 425 E CB -0.078 29.648 29.700 0.042 0.000 0.816 425 E HN 0.544 nan 8.360 nan 0.000 0.468 426 K N -0.382 120.124 120.400 0.177 0.000 2.159 426 K HA 0.152 4.448 4.320 -0.039 0.000 0.210 426 K C 0.693 177.486 176.600 0.321 0.000 1.026 426 K CA 0.568 56.958 56.287 0.172 0.000 0.959 426 K CB 0.206 32.774 32.500 0.112 0.000 0.890 426 K HN -0.027 nan 8.250 nan 0.000 0.459 427 T N 0.910 115.641 114.554 0.296 0.000 2.932 427 T HA 0.172 4.499 4.350 -0.039 0.000 0.289 427 T C 0.565 175.344 174.700 0.132 0.000 1.039 427 T CA -0.591 61.637 62.100 0.214 0.000 1.024 427 T CB 2.014 70.946 68.868 0.106 0.000 1.090 427 T HN -0.035 nan 8.240 nan 0.000 0.496 428 L N 1.660 122.760 121.223 -0.205 0.000 2.131 428 L HA 0.012 4.328 4.340 -0.039 0.000 0.210 428 L C 2.345 179.230 176.870 0.025 0.000 1.092 428 L CA 1.772 56.391 54.840 -0.370 0.000 0.759 428 L CB -0.561 41.131 42.059 -0.612 0.000 0.903 428 L HN 0.809 nan 8.230 nan 0.000 0.435 429 E N -1.212 119.009 120.200 0.035 0.000 2.267 429 E HA -0.175 4.151 4.350 -0.039 0.000 0.197 429 E C 1.554 178.222 176.600 0.114 0.000 0.998 429 E CA 1.051 57.506 56.400 0.092 0.000 0.830 429 E CB 0.097 29.840 29.700 0.072 0.000 0.751 429 E HN 0.540 nan 8.360 nan 0.000 0.491 430 S N -0.284 115.492 115.700 0.127 0.000 2.593 430 S HA 0.276 4.723 4.470 -0.039 0.000 0.217 430 S C 0.455 175.119 174.600 0.106 0.000 0.966 430 S CA 0.292 58.560 58.200 0.114 0.000 0.914 430 S CB 0.848 64.123 63.200 0.125 0.000 0.776 430 S HN 0.518 nan 8.310 nan 0.000 0.523 431 G N 1.509 110.387 108.800 0.131 0.000 2.440 431 G HA2 0.272 4.208 3.960 -0.039 0.000 0.684 431 G HA3 0.272 4.208 3.960 -0.039 0.000 0.684 431 G C -1.163 173.834 174.900 0.161 0.000 1.309 431 G CA -0.670 44.442 45.100 0.019 0.000 0.931 431 G HN 0.732 nan 8.290 nan 0.000 0.612 432 F N -2.715 117.244 119.950 0.015 0.000 2.769 432 F HA 0.700 5.202 4.527 -0.040 0.000 0.313 432 F C -0.880 174.891 175.800 -0.049 0.000 1.146 432 F CA -1.465 56.553 58.000 0.030 0.000 0.934 432 F CB 0.722 39.721 39.000 -0.002 0.000 1.283 432 F HN 0.718 nan 8.300 nan 0.000 0.443 433 V N 3.160 123.207 119.914 0.222 0.000 2.547 433 V HA 0.623 4.719 4.120 -0.039 0.000 0.299 433 V C -0.471 175.677 176.094 0.091 0.000 1.040 433 V CA -0.717 61.611 62.300 0.046 0.000 0.913 433 V CB 1.718 33.543 31.823 0.003 0.000 0.992 433 V HN 0.861 nan 8.190 nan 0.000 0.449 434 I N 3.102 123.625 120.570 -0.079 0.000 2.533 434 I HA 0.606 4.753 4.170 -0.039 0.000 0.290 434 I C -0.487 175.508 176.117 -0.203 0.000 1.056 434 I CA 0.214 61.415 61.300 -0.165 0.000 1.057 434 I CB 2.137 39.927 38.000 -0.350 0.000 1.240 434 I HN 0.657 nan 8.210 nan 0.000 0.423 435 T N 7.693 122.158 114.554 -0.147 0.000 2.863 435 T HA 0.551 4.878 4.350 -0.039 0.000 0.285 435 T C -1.021 173.635 174.700 -0.074 0.000 1.009 435 T CA -0.394 61.649 62.100 -0.095 0.000 0.989 435 T CB 1.726 70.557 68.868 -0.062 0.000 1.004 435 T HN 0.440 nan 8.240 nan 0.000 0.455 436 L N 2.976 124.198 121.223 -0.002 0.000 2.346 436 L HA 0.839 5.156 4.340 -0.039 0.000 0.274 436 L C -0.708 176.317 176.870 0.257 0.000 1.007 436 L CA 0.142 55.029 54.840 0.079 0.000 0.818 436 L CB 1.949 43.985 42.059 -0.038 0.000 1.284 436 L HN 0.743 nan 8.230 nan 0.000 0.424 437 T N 1.520 116.236 114.554 0.271 0.000 2.923 437 T HA 0.371 4.697 4.350 -0.039 0.000 0.311 437 T C -0.616 174.185 174.700 0.169 0.000 1.183 437 T CA -0.297 61.949 62.100 0.244 0.000 1.020 437 T CB 1.683 70.635 68.868 0.139 0.000 1.165 437 T HN 0.664 nan 8.240 nan 0.000 0.482 438 D N -0.511 119.935 120.400 0.076 0.000 2.431 438 D HA 0.253 4.870 4.640 -0.039 0.000 0.213 438 D C 1.446 177.770 176.300 0.040 0.000 1.130 438 D CA 0.277 54.168 54.000 -0.181 0.000 0.834 438 D CB -0.104 40.585 40.800 -0.185 0.000 0.985 438 D HN 1.050 nan 8.370 nan 0.000 0.504 439 G N 0.500 109.362 108.800 0.102 0.000 2.179 439 G HA2 -0.374 3.562 3.960 -0.039 0.000 0.260 439 G HA3 -0.374 3.562 3.960 -0.039 0.000 0.260 439 G C 0.733 175.680 174.900 0.079 0.000 0.977 439 G CA 0.848 46.001 45.100 0.087 0.000 0.641 439 G HN 0.585 nan 8.290 nan 0.000 0.533 440 H N -0.505 118.554 119.070 -0.018 0.000 2.381 440 H HA 0.562 5.095 4.556 -0.039 0.000 0.252 440 H C 1.364 176.635 175.328 -0.094 0.000 0.920 440 H CA 1.395 57.424 56.048 -0.031 0.000 1.100 440 H CB 0.670 30.436 29.762 0.006 0.000 1.435 440 H HN 0.341 nan 8.280 nan 0.000 0.454 441 S N -0.438 115.204 115.700 -0.097 0.000 2.689 441 S HA 0.834 5.281 4.470 -0.039 0.000 0.306 441 S C -1.125 173.124 174.600 -0.586 0.000 1.104 441 S CA -0.224 57.733 58.200 -0.406 0.000 0.973 441 S CB 1.974 64.876 63.200 -0.496 0.000 1.121 441 S HN 0.534 nan 8.310 nan 0.000 0.523 442 A N 1.170 123.500 122.820 -0.818 0.000 2.488 442 A HA 0.703 4.999 4.320 -0.039 0.000 0.298 442 A C -1.926 175.259 177.584 -0.666 0.000 1.044 442 A CA -0.694 51.005 52.037 -0.562 0.000 0.693 442 A CB 1.150 19.994 19.000 -0.259 0.000 1.272 442 A HN 0.727 nan 8.150 nan 0.000 0.402 443 W N 1.473 122.770 121.300 -0.005 0.000 2.656 443 W HA 0.594 5.233 4.660 -0.035 0.000 0.327 443 W C -0.776 175.703 176.519 -0.066 0.000 1.041 443 W CA -0.352 56.994 57.345 0.002 0.000 1.229 443 W CB 2.563 32.016 29.460 -0.012 0.000 1.397 443 W HN 0.672 nan 8.180 nan 0.000 0.479 444 T N 1.318 115.954 114.554 0.138 0.000 2.893 444 T HA 0.789 5.115 4.350 -0.039 0.000 0.291 444 T C -0.071 174.640 174.700 0.018 0.000 1.028 444 T CA -0.438 61.675 62.100 0.022 0.000 0.995 444 T CB 2.533 71.392 68.868 -0.014 0.000 1.051 444 T HN 0.576 nan 8.240 nan 0.000 0.470 445 G N 0.420 109.167 108.800 -0.088 0.000 2.682 445 G HA2 0.684 4.620 3.960 -0.039 0.000 0.290 445 G HA3 0.684 4.620 3.960 -0.039 0.000 0.290 445 G C -1.476 173.306 174.900 -0.196 0.000 1.425 445 G CA -0.621 44.413 45.100 -0.109 0.000 0.807 445 G HN 0.702 nan 8.290 nan 0.000 0.482 446 T N -0.368 114.072 114.554 -0.189 0.000 2.912 446 T HA 0.579 4.906 4.350 -0.039 0.000 0.299 446 T C -1.028 173.488 174.700 -0.306 0.000 1.052 446 T CA -0.362 61.594 62.100 -0.239 0.000 0.996 446 T CB 1.969 70.756 68.868 -0.135 0.000 1.070 446 T HN 0.506 nan 8.240 nan 0.000 0.465 447 V N 3.235 122.826 119.914 -0.539 0.000 2.376 447 V HA 0.499 4.595 4.120 -0.039 0.000 0.287 447 V C 0.466 176.278 176.094 -0.469 0.000 1.015 447 V CA -0.899 61.071 62.300 -0.551 0.000 0.834 447 V CB 1.462 32.714 31.823 -0.952 0.000 1.001 447 V HN 1.085 nan 8.190 nan 0.000 0.428 448 S N 2.602 118.180 115.700 -0.204 0.000 2.614 448 S HA 0.236 4.682 4.470 -0.039 0.000 0.265 448 S C 1.107 175.674 174.600 -0.055 0.000 1.303 448 S CA 0.072 58.206 58.200 -0.110 0.000 1.000 448 S CB 1.310 64.482 63.200 -0.046 0.000 0.935 448 S HN 0.847 nan 8.310 nan 0.000 0.551 449 E N 1.075 121.270 120.200 -0.008 0.000 2.160 449 E HA -0.150 4.176 4.350 -0.039 0.000 0.195 449 E C 1.670 178.299 176.600 0.049 0.000 0.991 449 E CA 1.412 57.836 56.400 0.039 0.000 0.810 449 E CB -0.281 29.446 29.700 0.045 0.000 0.742 449 E HN 0.696 nan 8.360 nan 0.000 0.466 450 S N 0.625 116.344 115.700 0.032 0.000 2.345 450 S HA -0.142 4.304 4.470 -0.039 0.000 0.220 450 S C 1.672 176.299 174.600 0.045 0.000 1.031 450 S CA 1.273 59.494 58.200 0.035 0.000 0.996 450 S CB -0.223 62.992 63.200 0.025 0.000 0.882 450 S HN 0.356 nan 8.310 nan 0.000 0.445 451 E N 0.870 121.096 120.200 0.044 0.000 2.130 451 E HA -0.153 4.173 4.350 -0.039 0.000 0.196 451 E C 1.944 178.607 176.600 0.105 0.000 0.998 451 E CA 1.130 57.570 56.400 0.066 0.000 0.806 451 E CB -0.359 29.380 29.700 0.065 0.000 0.738 451 E HN 0.490 nan 8.360 nan 0.000 0.459 452 I N 0.752 121.401 120.570 0.132 0.000 2.315 452 I HA -0.222 3.925 4.170 -0.039 0.000 0.248 452 I C 2.343 178.569 176.117 0.182 0.000 1.117 452 I CA 0.755 62.204 61.300 0.249 0.000 1.404 452 I CB -0.132 38.025 38.000 0.263 0.000 1.071 452 I HN 0.003 nan 8.210 nan 0.000 0.419 453 S N -0.057 115.705 115.700 0.103 0.000 2.395 453 S HA -0.186 4.261 4.470 -0.039 0.000 0.225 453 S C 1.841 176.439 174.600 -0.004 0.000 1.027 453 S CA 0.959 59.192 58.200 0.056 0.000 0.965 453 S CB -0.116 63.114 63.200 0.050 0.000 0.812 453 S HN 0.348 nan 8.310 nan 0.000 0.482 454 Q N 1.963 121.766 119.800 0.005 0.000 2.020 454 Q HA -0.132 4.184 4.340 -0.039 0.000 0.202 454 Q C 1.935 177.894 176.000 -0.068 0.000 0.982 454 Q CA 1.995 57.789 55.803 -0.016 0.000 0.838 454 Q CB -0.606 28.138 28.738 0.010 0.000 0.899 454 Q HN 0.424 nan 8.270 nan 0.000 0.423 455 E N -0.351 119.799 120.200 -0.084 0.000 2.097 455 E HA -0.166 4.161 4.350 -0.039 0.000 0.196 455 E C 1.719 178.062 176.600 -0.427 0.000 1.000 455 E CA 1.716 58.001 56.400 -0.192 0.000 0.804 455 E CB -0.618 29.007 29.700 -0.124 0.000 0.740 455 E HN 0.433 nan 8.360 nan 0.000 0.454 456 A N 0.261 122.741 122.820 -0.568 0.000 1.972 456 A HA -0.201 4.096 4.320 -0.039 0.000 0.219 456 A C 2.047 179.488 177.584 -0.238 0.000 1.169 456 A CA 1.932 53.627 52.037 -0.569 0.000 0.635 456 A CB -0.680 18.143 19.000 -0.295 0.000 0.810 456 A HN 0.379 nan 8.150 nan 0.000 0.446 457 D N -0.134 120.176 120.400 -0.149 0.000 2.137 457 D HA -0.096 4.520 4.640 -0.039 0.000 0.202 457 D C 0.978 177.228 176.300 -0.082 0.000 0.970 457 D CA 1.086 55.036 54.000 -0.082 0.000 0.837 457 D CB -0.209 40.561 40.800 -0.049 0.000 0.981 457 D HN 0.294 nan 8.370 nan 0.000 0.475 458 D N -0.617 119.725 120.400 -0.096 0.000 2.354 458 D HA -0.097 4.519 4.640 -0.039 0.000 0.216 458 D C 1.236 177.492 176.300 -0.074 0.000 0.970 458 D CA 0.666 54.622 54.000 -0.073 0.000 0.905 458 D CB -0.035 40.725 40.800 -0.067 0.000 0.903 458 D HN 0.413 nan 8.370 nan 0.000 0.508 459 M N -1.087 118.451 119.600 -0.103 0.000 2.347 459 M HA 0.312 4.769 4.480 -0.039 0.000 0.302 459 M C 0.580 176.845 176.300 -0.059 0.000 1.051 459 M CA -0.126 55.127 55.300 -0.078 0.000 0.988 459 M CB 1.075 33.615 32.600 -0.100 0.000 1.475 459 M HN -0.079 nan 8.290 nan 0.000 0.530 460 A N 1.580 124.366 122.820 -0.057 0.000 2.783 460 A HA -0.220 4.077 4.320 -0.039 0.000 0.292 460 A C 0.119 177.686 177.584 -0.028 0.000 1.495 460 A CA 0.942 52.957 52.037 -0.037 0.000 0.787 460 A CB -1.701 17.282 19.000 -0.028 0.000 1.017 460 A HN 0.662 nan 8.150 nan 0.000 0.516 461 M N 0.376 119.955 119.600 -0.035 0.000 2.364 461 M HA 0.502 4.959 4.480 -0.039 0.000 0.334 461 M C 0.372 176.686 176.300 0.023 0.000 1.107 461 M CA -0.542 54.760 55.300 0.004 0.000 0.988 461 M CB 1.074 33.694 32.600 0.033 0.000 1.673 461 M HN 0.570 nan 8.290 nan 0.000 0.441 462 E N 4.871 125.097 120.200 0.043 0.000 2.414 462 E HA 0.056 4.382 4.350 -0.039 0.000 0.263 462 E C 0.204 176.861 176.600 0.094 0.000 1.000 462 E CA -0.214 56.217 56.400 0.051 0.000 0.914 462 E CB 0.715 30.441 29.700 0.043 0.000 0.948 462 E HN 0.560 nan 8.360 nan 0.000 0.444 463 K N 3.229 123.684 120.400 0.093 0.000 2.071 463 K HA -0.250 4.046 4.320 -0.039 0.000 0.217 463 K C 1.831 178.518 176.600 0.145 0.000 1.054 463 K CA 1.974 58.344 56.287 0.140 0.000 0.937 463 K CB -0.945 31.617 32.500 0.103 0.000 0.719 463 K HN 0.838 nan 8.250 nan 0.000 0.454 464 G N 1.641 110.496 108.800 0.093 0.000 2.586 464 G HA2 -0.346 3.590 3.960 -0.039 0.000 0.218 464 G HA3 -0.346 3.590 3.960 -0.039 0.000 0.218 464 G C 1.575 176.520 174.900 0.075 0.000 1.216 464 G CA 1.462 46.604 45.100 0.070 0.000 0.786 464 G HN 0.368 nan 8.290 nan 0.000 0.583 465 K N -0.945 119.508 120.400 0.088 0.000 2.103 465 K HA -0.193 4.103 4.320 -0.039 0.000 0.207 465 K C 2.223 178.900 176.600 0.128 0.000 1.048 465 K CA 1.467 57.808 56.287 0.091 0.000 0.930 465 K CB -0.326 32.228 32.500 0.089 0.000 0.716 465 K HN 0.398 nan 8.250 nan 0.000 0.444 466 Y N 0.873 121.200 120.300 0.045 0.000 2.163 466 Y HA -0.171 4.355 4.550 -0.040 0.000 0.288 466 Y C 1.900 177.840 175.900 0.065 0.000 1.136 466 Y CA 1.099 59.237 58.100 0.064 0.000 1.147 466 Y CB -0.351 38.149 38.460 0.068 0.000 0.987 466 Y HN -0.183 nan 8.280 nan 0.000 0.509 467 V N 0.023 119.917 119.914 -0.034 0.000 2.469 467 V HA -0.285 3.811 4.120 -0.039 0.000 0.251 467 V C 2.557 178.553 176.094 -0.164 0.000 1.064 467 V CA 1.905 64.130 62.300 -0.124 0.000 1.066 467 V CB -1.543 30.266 31.823 -0.022 0.000 0.667 467 V HN 0.618 nan 8.190 nan 0.000 0.461 468 G N -0.739 108.009 108.800 -0.086 0.000 2.408 468 G HA2 -0.186 3.750 3.960 -0.039 0.000 0.217 468 G HA3 -0.186 3.750 3.960 -0.039 0.000 0.217 468 G C 1.499 176.346 174.900 -0.088 0.000 1.150 468 G CA 0.472 45.531 45.100 -0.069 0.000 0.776 468 G HN 0.459 nan 8.290 nan 0.000 0.542 469 E N 0.135 120.280 120.200 -0.093 0.000 2.072 469 E HA -0.052 4.275 4.350 -0.039 0.000 0.191 469 E C 2.600 179.091 176.600 -0.181 0.000 0.985 469 E CA 0.411 56.779 56.400 -0.054 0.000 0.801 469 E CB -0.353 29.362 29.700 0.025 0.000 0.750 469 E HN 0.261 nan 8.360 nan 0.000 0.452 470 L N 0.872 121.911 121.223 -0.306 0.000 2.046 470 L HA -0.151 4.166 4.340 -0.039 0.000 0.208 470 L C 2.494 179.145 176.870 -0.365 0.000 1.077 470 L CA 1.468 56.119 54.840 -0.315 0.000 0.747 470 L CB -0.701 41.148 42.059 -0.350 0.000 0.896 470 L HN 0.018 nan 8.230 nan 0.000 0.432 471 R N -0.539 119.769 120.500 -0.321 0.000 2.081 471 R HA -0.149 4.167 4.340 -0.039 0.000 0.235 471 R C 2.262 178.417 176.300 -0.241 0.000 1.131 471 R CA 1.442 57.359 56.100 -0.305 0.000 0.960 471 R CB 0.009 30.175 30.300 -0.223 0.000 0.856 471 R HN 0.281 nan 8.270 nan 0.000 0.436 472 K N -0.681 119.602 120.400 -0.195 0.000 2.031 472 K HA -0.020 4.276 4.320 -0.039 0.000 0.205 472 K C 2.078 178.470 176.600 -0.346 0.000 1.049 472 K CA 1.237 57.438 56.287 -0.143 0.000 0.939 472 K CB -0.076 32.450 32.500 0.042 0.000 0.717 472 K HN 0.192 nan 8.250 nan 0.000 0.438 473 A N 1.173 123.588 122.820 -0.675 0.000 1.897 473 A HA -0.049 4.247 4.320 -0.039 0.000 0.215 473 A C 1.967 179.392 177.584 -0.266 0.000 1.181 473 A CA 1.159 52.738 52.037 -0.764 0.000 0.620 473 A CB -0.321 18.250 19.000 -0.716 0.000 0.821 473 A HN 0.152 nan 8.150 nan 0.000 0.443 474 L N -1.477 119.535 121.223 -0.353 0.000 2.556 474 L HA 0.259 4.575 4.340 -0.039 0.000 0.226 474 L C 0.853 177.540 176.870 -0.304 0.000 1.089 474 L CA 0.141 54.772 54.840 -0.348 0.000 0.864 474 L CB 0.084 41.855 42.059 -0.479 0.000 1.067 474 L HN 0.217 nan 8.230 nan 0.000 0.477 475 L N -0.967 120.096 121.223 -0.267 0.000 3.110 475 L HA 0.268 4.584 4.340 -0.039 0.000 0.266 475 L C 0.596 177.409 176.870 -0.095 0.000 1.257 475 L CA -0.137 54.589 54.840 -0.191 0.000 1.038 475 L CB 0.339 42.254 42.059 -0.241 0.000 1.395 475 L HN 0.113 nan 8.230 nan 0.000 0.566 476 S N -0.348 115.306 115.700 -0.077 0.000 3.270 476 S HA -0.214 4.233 4.470 -0.039 0.000 0.293 476 S C 1.358 175.962 174.600 0.008 0.000 1.278 476 S CA 0.802 58.995 58.200 -0.012 0.000 1.038 476 S CB -1.462 61.740 63.200 0.003 0.000 1.218 476 S HN 0.744 nan 8.310 nan 0.000 0.659 477 G N 0.252 109.039 108.800 -0.021 0.000 3.379 477 G HA2 0.474 4.411 3.960 -0.039 0.000 0.253 477 G HA3 0.474 4.411 3.960 -0.039 0.000 0.253 477 G C 0.226 175.157 174.900 0.052 0.000 1.262 477 G CA 0.378 45.480 45.100 0.002 0.000 0.959 477 G HN 0.977 nan 8.290 nan 0.000 0.524 478 A N 0.157 123.039 122.820 0.104 0.000 2.363 478 A HA 0.708 5.005 4.320 -0.039 0.000 0.270 478 A C 1.035 178.709 177.584 0.150 0.000 1.121 478 A CA 0.158 52.327 52.037 0.219 0.000 0.800 478 A CB 0.590 19.816 19.000 0.378 0.000 1.052 478 A HN 0.473 nan 8.150 nan 0.000 0.493 479 G N 1.554 110.432 108.800 0.131 0.000 2.667 479 G HA2 0.406 4.342 3.960 -0.039 0.000 0.250 479 G HA3 0.406 4.342 3.960 -0.039 0.000 0.250 479 G C -1.535 173.403 174.900 0.064 0.000 1.212 479 G CA -0.835 44.310 45.100 0.076 0.000 0.874 479 G HN 0.483 nan 8.290 nan 0.000 0.561 480 P HA -0.017 nan 4.420 nan 0.000 0.220 480 P C 1.672 178.986 177.300 0.022 0.000 1.148 480 P CA 1.695 64.817 63.100 0.036 0.000 0.803 480 P CB 0.289 32.006 31.700 0.028 0.000 0.782 481 A N -1.324 121.501 122.820 0.009 0.000 2.147 481 A HA 0.011 4.308 4.320 -0.039 0.000 0.211 481 A C 0.737 178.294 177.584 -0.044 0.000 1.160 481 A CA 0.292 52.321 52.037 -0.012 0.000 0.781 481 A CB -0.594 18.397 19.000 -0.014 0.000 0.842 481 A HN 0.053 nan 8.150 nan 0.000 0.475 482 D N 0.632 121.004 120.400 -0.047 0.000 2.417 482 D HA 0.301 4.917 4.640 -0.039 0.000 0.250 482 D C -0.719 175.474 176.300 -0.179 0.000 1.166 482 D CA 0.632 54.537 54.000 -0.158 0.000 0.881 482 D CB 1.474 42.222 40.800 -0.087 0.000 1.164 482 D HN -0.009 nan 8.370 nan 0.000 0.467 483 V N 4.353 124.084 119.914 -0.306 0.000 2.350 483 V HA 0.223 4.320 4.120 -0.039 0.000 0.285 483 V C -0.725 175.183 176.094 -0.311 0.000 1.014 483 V CA -0.721 61.465 62.300 -0.190 0.000 0.831 483 V CB 0.292 32.050 31.823 -0.108 0.000 1.000 483 V HN 0.347 nan 8.190 nan 0.000 0.433 484 Y N 2.291 122.585 120.300 -0.011 0.000 2.468 484 Y HA 0.732 5.258 4.550 -0.040 0.000 0.342 484 Y C 0.713 176.430 175.900 -0.305 0.000 1.021 484 Y CA -0.751 57.268 58.100 -0.135 0.000 1.079 484 Y CB 2.442 40.852 38.460 -0.084 0.000 1.226 484 Y HN 0.682 nan 8.280 nan 0.000 0.460 485 T N -0.714 113.633 114.554 -0.346 0.000 2.907 485 T HA 0.815 5.141 4.350 -0.039 0.000 0.292 485 T C -1.219 172.989 174.700 -0.820 0.000 1.043 485 T CA -0.845 61.013 62.100 -0.404 0.000 1.003 485 T CB 1.309 70.076 68.868 -0.169 0.000 1.084 485 T HN 0.246 nan 8.240 nan 0.000 0.483 486 F N 0.696 120.576 119.950 -0.116 0.000 2.551 486 F HA 0.598 5.103 4.527 -0.036 0.000 0.316 486 F C 0.265 175.701 175.800 -0.606 0.000 1.089 486 F CA -1.023 56.753 58.000 -0.373 0.000 0.915 486 F CB 2.135 40.977 39.000 -0.264 0.000 1.186 486 F HN 0.510 nan 8.300 nan 0.000 0.456 487 N N 2.107 120.252 118.700 -0.924 0.000 2.249 487 N HA 0.493 5.210 4.740 -0.039 0.000 0.296 487 N C -2.014 173.036 175.510 -0.768 0.000 1.051 487 N CA -0.407 52.092 53.050 -0.919 0.000 0.815 487 N CB 2.985 40.530 38.487 -1.570 0.000 1.487 487 N HN 0.523 nan 8.380 nan 0.000 0.475 488 F N 1.225 120.859 119.950 -0.526 0.000 2.588 488 F HA 0.265 4.769 4.527 -0.039 0.000 0.318 488 F C -0.568 175.117 175.800 -0.191 0.000 1.155 488 F CA -0.791 57.026 58.000 -0.306 0.000 0.967 488 F CB 1.539 40.408 39.000 -0.219 0.000 1.236 488 F HN 0.270 nan 8.300 nan 0.000 0.455 489 S N 5.792 121.040 115.700 -0.753 0.000 2.404 489 S HA 0.308 4.754 4.470 -0.039 0.000 0.309 489 S C 0.711 174.717 174.600 -0.989 0.000 1.076 489 S CA -0.515 57.333 58.200 -0.587 0.000 1.095 489 S CB 0.524 63.579 63.200 -0.241 0.000 0.972 489 S HN 0.814 nan 8.310 nan 0.000 0.484 490 K N 2.538 122.489 120.400 -0.750 0.000 2.515 490 K HA -0.019 4.277 4.320 -0.039 0.000 0.196 490 K C 1.318 177.798 176.600 -0.200 0.000 1.038 490 K CA 0.805 56.758 56.287 -0.556 0.000 0.967 490 K CB 0.155 32.556 32.500 -0.166 0.000 0.780 490 K HN 0.705 nan 8.250 nan 0.000 0.483 491 E N -0.055 120.038 120.200 -0.179 0.000 2.307 491 E HA 0.006 4.332 4.350 -0.039 0.000 0.195 491 E C 0.969 177.544 176.600 -0.042 0.000 0.975 491 E CA 0.184 56.552 56.400 -0.053 0.000 0.878 491 E CB 0.113 29.793 29.700 -0.034 0.000 0.845 491 E HN -0.028 nan 8.360 nan 0.000 0.488 495 F N 9.378 129.224 119.950 -0.174 0.000 2.493 495 F HA 0.786 5.292 4.527 -0.036 0.000 0.329 495 F C -1.839 173.627 175.800 -0.557 0.000 1.126 495 F CA -1.435 56.487 58.000 -0.130 0.000 0.937 495 F CB 0.782 39.886 39.000 0.174 0.000 1.146 495 F HN 0.307 nan 8.300 nan 0.000 0.442 496 F N 5.519 125.162 119.950 -0.513 0.000 2.599 496 F HA 0.853 5.359 4.527 -0.034 0.000 0.311 496 F C -2.055 173.589 175.800 -0.260 0.000 1.076 496 F CA -1.710 56.079 58.000 -0.352 0.000 0.937 496 F CB 1.508 40.328 39.000 -0.299 0.000 1.282 496 F HN 0.361 nan 8.300 nan 0.000 0.460 497 F N -0.199 119.667 119.950 -0.141 0.000 2.588 497 F HA 0.842 5.348 4.527 -0.035 0.000 0.310 497 F C -1.418 174.364 175.800 -0.031 0.000 1.082 497 F CA -1.334 56.514 58.000 -0.253 0.000 0.929 497 F CB 1.863 40.759 39.000 -0.174 0.000 1.254 497 F HN 0.739 nan 8.300 nan 0.000 0.455 498 E N 1.405 121.518 120.200 -0.146 0.000 2.343 498 E HA 0.381 4.708 4.350 -0.039 0.000 0.270 498 E C -1.803 174.827 176.600 0.051 0.000 0.895 498 E CA -1.298 55.059 56.400 -0.071 0.000 0.767 498 E CB 3.058 32.763 29.700 0.008 0.000 1.248 498 E HN 0.705 nan 8.360 nan 0.000 0.440 499 K N 1.842 122.311 120.400 0.115 0.000 2.211 499 K HA 0.150 4.446 4.320 -0.039 0.000 0.275 499 K C -0.662 175.955 176.600 0.029 0.000 1.024 499 K CA -0.339 55.978 56.287 0.050 0.000 0.887 499 K CB 0.915 33.461 32.500 0.076 0.000 1.084 499 K HN 0.586 nan 8.250 nan 0.000 0.463 500 N N 5.452 124.114 118.700 -0.063 0.000 2.401 500 N HA 0.145 4.861 4.740 -0.039 0.000 0.255 500 N C -1.237 174.275 175.510 0.003 0.000 1.110 500 N CA -0.329 52.720 53.050 -0.001 0.000 0.949 500 N CB 0.396 38.858 38.487 -0.042 0.000 1.110 500 N HN 0.393 nan 8.380 nan 0.000 0.490 501 L N 4.052 125.344 121.223 0.115 0.000 2.381 501 L HA 0.359 4.676 4.340 -0.039 0.000 0.274 501 L C 0.008 176.949 176.870 0.118 0.000 0.988 501 L CA -0.977 53.897 54.840 0.058 0.000 0.824 501 L CB 1.779 43.807 42.059 -0.052 0.000 1.263 501 L HN 0.548 nan 8.230 nan 0.000 0.410 502 K N 2.790 123.218 120.400 0.047 0.000 3.096 502 K HA -0.220 4.077 4.320 -0.039 0.000 0.266 502 K C -0.143 176.492 176.600 0.058 0.000 1.043 502 K CA 0.907 57.224 56.287 0.049 0.000 0.758 502 K CB -1.305 31.232 32.500 0.061 0.000 1.260 502 K HN 0.970 nan 8.250 nan 0.000 0.481 503 D N -3.128 117.294 120.400 0.038 0.000 2.946 503 D HA -0.184 4.432 4.640 -0.039 0.000 0.202 503 D C 0.085 176.395 176.300 0.016 0.000 1.068 503 D CA 1.495 55.506 54.000 0.019 0.000 1.011 503 D CB -0.955 39.850 40.800 0.009 0.000 1.105 503 D HN 0.260 nan 8.370 nan 0.000 0.425 504 V N 1.040 120.990 119.914 0.060 0.000 2.604 504 V HA 0.503 4.600 4.120 -0.039 0.000 0.305 504 V C 0.380 176.482 176.094 0.014 0.000 1.043 504 V CA -0.481 61.809 62.300 -0.017 0.000 0.888 504 V CB 2.116 33.898 31.823 -0.069 0.000 0.995 504 V HN 0.251 nan 8.190 nan 0.000 0.429 505 S N 3.888 119.507 115.700 -0.135 0.000 2.480 505 S HA 0.777 5.224 4.470 -0.039 0.000 0.286 505 S C -1.050 173.414 174.600 -0.226 0.000 1.180 505 S CA -0.438 57.733 58.200 -0.049 0.000 1.075 505 S CB 0.637 63.810 63.200 -0.044 0.000 0.996 505 S HN 0.323 nan 8.310 nan 0.000 0.487 506 F N 1.481 121.405 119.950 -0.044 0.000 2.458 506 F HA 0.507 5.019 4.527 -0.024 0.000 0.336 506 F C 0.760 176.522 175.800 -0.064 0.000 1.114 506 F CA -1.202 56.769 58.000 -0.048 0.000 0.987 506 F CB 1.510 40.487 39.000 -0.039 0.000 1.130 506 F HN 0.660 nan 8.300 nan 0.000 0.458 507 R N 2.625 123.152 120.500 0.045 0.000 2.480 507 R HA 0.095 4.412 4.340 -0.039 0.000 0.303 507 R C 0.517 176.769 176.300 -0.080 0.000 0.985 507 R CA 0.031 56.104 56.100 -0.045 0.000 1.051 507 R CB 0.205 30.451 30.300 -0.090 0.000 0.935 507 R HN 0.809 nan 8.270 nan 0.000 0.410 508 L N 3.589 124.645 121.223 -0.277 0.000 2.477 508 L HA 0.405 4.721 4.340 -0.039 0.000 0.220 508 L C 0.484 177.168 176.870 -0.309 0.000 1.106 508 L CA 1.409 56.098 54.840 -0.252 0.000 0.851 508 L CB 0.543 42.442 42.059 -0.266 0.000 0.994 508 L HN 0.898 nan 8.230 nan 0.000 0.462 509 G N -1.958 106.463 108.800 -0.631 0.000 2.338 509 G HA2 0.474 4.411 3.960 -0.039 0.000 0.295 509 G HA3 0.474 4.411 3.960 -0.039 0.000 0.295 509 G C -1.577 173.274 174.900 -0.081 0.000 1.461 509 G CA 0.029 45.034 45.100 -0.157 0.000 0.817 509 G HN 0.287 nan 8.290 nan 0.000 0.556 510 S N -1.295 114.470 115.700 0.108 0.000 2.643 510 S HA 0.964 5.411 4.470 -0.039 0.000 0.270 510 S C -1.146 173.436 174.600 -0.030 0.000 1.166 510 S CA -0.430 57.699 58.200 -0.118 0.000 0.815 510 S CB 2.186 65.351 63.200 -0.058 0.000 1.139 510 S HN 2.308 nan 8.310 nan 0.000 0.472 511 F N -1.875 118.154 119.950 0.132 0.000 2.829 511 F HA 0.625 5.131 4.527 -0.035 0.000 0.319 511 F C -1.840 174.049 175.800 0.149 0.000 1.153 511 F CA -1.350 56.738 58.000 0.148 0.000 0.912 511 F CB -0.128 38.941 39.000 0.115 0.000 1.292 511 F HN 0.607 nan 8.300 nan 0.000 0.447 512 N N 1.022 120.025 118.700 0.506 0.000 2.456 512 N HA 0.774 5.490 4.740 -0.039 0.000 0.296 512 N C -1.540 174.194 175.510 0.374 0.000 1.102 512 N CA -0.709 52.608 53.050 0.445 0.000 0.924 512 N CB 1.871 40.572 38.487 0.356 0.000 1.186 512 N HN 0.647 nan 8.380 nan 0.000 0.492 513 L N 1.173 122.647 121.223 0.417 0.000 2.372 513 L HA 0.382 4.699 4.340 -0.039 0.000 0.273 513 L C -0.128 176.982 176.870 0.400 0.000 0.989 513 L CA -0.693 54.357 54.840 0.350 0.000 0.841 513 L CB 1.376 43.651 42.059 0.362 0.000 1.225 513 L HN 0.441 nan 8.230 nan 0.000 0.414 514 E N 2.536 122.904 120.200 0.280 0.000 2.383 514 E HA 0.104 4.430 4.350 -0.039 0.000 0.264 514 E C -0.284 176.502 176.600 0.311 0.000 1.050 514 E CA -0.324 56.234 56.400 0.263 0.000 0.896 514 E CB 1.313 31.105 29.700 0.153 0.000 0.982 514 E HN 0.319 nan 8.360 nan 0.000 0.424 515 K N 1.722 122.310 120.400 0.313 0.000 2.350 515 K HA 0.099 4.395 4.320 -0.039 0.000 0.279 515 K C -0.860 175.733 176.600 -0.013 0.000 1.027 515 K CA -0.397 55.981 56.287 0.151 0.000 0.969 515 K CB 0.630 33.227 32.500 0.161 0.000 0.954 515 K HN 0.199 nan 8.250 nan 0.000 0.474 516 V N 5.149 124.967 119.914 -0.160 0.000 2.455 516 V HA 0.010 4.106 4.120 -0.039 0.000 0.273 516 V C 1.126 177.142 176.094 -0.130 0.000 1.045 516 V CA -0.339 61.886 62.300 -0.126 0.000 0.976 516 V CB 1.166 32.894 31.823 -0.159 0.000 0.993 516 V HN 0.915 nan 8.190 nan 0.000 0.475 517 E N 3.197 123.352 120.200 -0.075 0.000 2.110 517 E HA -0.153 4.173 4.350 -0.039 0.000 0.193 517 E C 0.964 177.514 176.600 -0.084 0.000 0.988 517 E CA 1.130 57.493 56.400 -0.063 0.000 0.804 517 E CB 0.031 29.710 29.700 -0.035 0.000 0.745 517 E HN 0.764 nan 8.360 nan 0.000 0.458 518 N N 0.310 118.955 118.700 -0.091 0.000 2.696 518 N HA 0.112 4.828 4.740 -0.039 0.000 0.246 518 N C -2.249 173.187 175.510 -0.123 0.000 1.057 518 N CA -1.533 51.459 53.050 -0.098 0.000 0.867 518 N CB 1.314 39.757 38.487 -0.073 0.000 1.141 518 N HN -0.249 nan 8.380 nan 0.000 0.517 519 P HA -0.077 nan 4.420 nan 0.000 0.216 519 P C 1.187 178.398 177.300 -0.148 0.000 1.153 519 P CA 0.854 63.840 63.100 -0.189 0.000 0.848 519 P CB 0.280 31.822 31.700 -0.262 0.000 0.787 520 A N 0.281 123.018 122.820 -0.139 0.000 1.884 520 A HA -0.314 3.983 4.320 -0.039 0.000 0.219 520 A C 2.355 179.888 177.584 -0.085 0.000 1.197 520 A CA 2.202 54.175 52.037 -0.108 0.000 0.637 520 A CB -1.532 17.411 19.000 -0.095 0.000 0.827 520 A HN 0.232 nan 8.150 nan 0.000 0.450 521 E N -0.429 119.723 120.200 -0.079 0.000 2.118 521 E HA -0.149 4.178 4.350 -0.039 0.000 0.195 521 E C 1.891 178.451 176.600 -0.067 0.000 0.992 521 E CA 1.473 57.834 56.400 -0.065 0.000 0.804 521 E CB -0.145 29.520 29.700 -0.060 0.000 0.741 521 E HN 0.369 nan 8.360 nan 0.000 0.458 522 V N 0.890 120.756 119.914 -0.080 0.000 2.343 522 V HA -0.256 3.840 4.120 -0.039 0.000 0.247 522 V C 2.307 178.356 176.094 -0.074 0.000 1.051 522 V CA 1.610 63.862 62.300 -0.079 0.000 1.036 522 V CB -0.342 31.426 31.823 -0.092 0.000 0.654 522 V HN 0.307 nan 8.190 nan 0.000 0.451 523 I N -0.730 119.792 120.570 -0.080 0.000 2.252 523 I HA -0.194 3.953 4.170 -0.039 0.000 0.245 523 I C 2.740 178.816 176.117 -0.068 0.000 1.102 523 I CA 1.430 62.683 61.300 -0.078 0.000 1.385 523 I CB -0.355 37.597 38.000 -0.081 0.000 1.064 523 I HN 0.137 nan 8.210 nan 0.000 0.414 524 R N 0.588 121.052 120.500 -0.061 0.000 2.083 524 R HA -0.212 4.104 4.340 -0.039 0.000 0.237 524 R C 2.189 178.467 176.300 -0.037 0.000 1.137 524 R CA 1.770 57.841 56.100 -0.048 0.000 0.951 524 R CB -0.260 30.013 30.300 -0.045 0.000 0.851 524 R HN 0.415 nan 8.270 nan 0.000 0.434 525 E N 0.375 120.553 120.200 -0.038 0.000 2.160 525 E HA -0.216 4.110 4.350 -0.039 0.000 0.195 525 E C 1.996 178.599 176.600 0.004 0.000 0.991 525 E CA 0.898 57.284 56.400 -0.022 0.000 0.810 525 E CB -0.056 29.619 29.700 -0.041 0.000 0.742 525 E HN 0.293 nan 8.360 nan 0.000 0.466 526 L N 0.861 122.073 121.223 -0.018 0.000 2.044 526 L HA -0.013 4.304 4.340 -0.039 0.000 0.205 526 L C 1.242 178.126 176.870 0.022 0.000 1.075 526 L CA 0.609 55.452 54.840 0.005 0.000 0.747 526 L CB 0.104 42.128 42.059 -0.058 0.000 0.903 526 L HN -0.018 nan 8.230 nan 0.000 0.435 532 D N 0.417 120.714 120.400 -0.170 0.000 2.104 532 D HA -0.152 4.465 4.640 -0.039 0.000 0.194 532 D C 1.806 177.976 176.300 -0.217 0.000 0.994 532 D CA 2.206 56.104 54.000 -0.171 0.000 0.830 532 D CB -0.093 40.608 40.800 -0.166 0.000 0.959 532 D HN 0.244 nan 8.370 nan 0.000 0.452 533 T N -0.547 113.797 114.554 -0.351 0.000 2.708 533 T HA -0.186 4.140 4.350 -0.039 0.000 0.266 533 T C 2.072 176.661 174.700 -0.185 0.000 1.037 533 T CA 2.021 63.926 62.100 -0.324 0.000 1.146 533 T CB -0.675 67.911 68.868 -0.469 0.000 0.865 533 T HN 0.303 nan 8.240 nan 0.000 0.435 534 T N 1.529 115.986 114.554 -0.162 0.000 2.684 534 T HA -0.103 4.223 4.350 -0.039 0.000 0.267 534 T C 2.178 176.829 174.700 -0.083 0.000 1.036 534 T CA 1.767 63.805 62.100 -0.104 0.000 1.148 534 T CB -0.554 68.261 68.868 -0.087 0.000 0.863 534 T HN 0.329 nan 8.240 nan 0.000 0.436 535 A N 1.048 123.816 122.820 -0.087 0.000 1.877 535 A HA -0.057 4.240 4.320 -0.039 0.000 0.216 535 A C 2.353 179.903 177.584 -0.057 0.000 1.186 535 A CA 1.970 53.968 52.037 -0.064 0.000 0.620 535 A CB -0.970 17.993 19.000 -0.063 0.000 0.822 535 A HN 0.778 nan 8.150 nan 0.000 0.443 536 E N 0.142 120.298 120.200 -0.073 0.000 2.058 536 E HA -0.231 4.095 4.350 -0.039 0.000 0.194 536 E C 1.872 178.446 176.600 -0.043 0.000 0.997 536 E CA 1.551 57.917 56.400 -0.058 0.000 0.801 536 E CB -0.297 29.356 29.700 -0.078 0.000 0.746 536 E HN 0.785 nan 8.360 nan 0.000 0.450 537 N N 0.093 118.760 118.700 -0.055 0.000 2.106 537 N HA -0.193 4.523 4.740 -0.039 0.000 0.188 537 N C 2.124 177.619 175.510 -0.024 0.000 1.029 537 N CA 0.780 53.807 53.050 -0.039 0.000 0.848 537 N CB -0.140 38.320 38.487 -0.046 0.000 1.007 537 N HN 0.219 nan 8.380 nan 0.000 0.423 538 Q N 1.060 120.844 119.800 -0.028 0.000 2.112 538 Q HA -0.203 4.113 4.340 -0.039 0.000 0.206 538 Q C 2.028 178.026 176.000 -0.003 0.000 0.987 538 Q CA 1.715 57.508 55.803 -0.017 0.000 0.858 538 Q CB -0.103 28.622 28.738 -0.023 0.000 0.905 538 Q HN 0.385 nan 8.270 nan 0.000 0.420 539 A N 1.022 123.840 122.820 -0.002 0.000 1.902 539 A HA -0.195 4.102 4.320 -0.039 0.000 0.217 539 A C 1.978 179.592 177.584 0.051 0.000 1.181 539 A CA 1.665 53.713 52.037 0.018 0.000 0.623 539 A CB -0.369 18.638 19.000 0.012 0.000 0.818 539 A HN 0.343 nan 8.150 nan 0.000 0.443 540 K N -0.226 120.194 120.400 0.034 0.000 2.147 540 K HA -0.177 4.119 4.320 -0.039 0.000 0.205 540 K C 2.001 178.618 176.600 0.029 0.000 1.049 540 K CA 1.339 57.645 56.287 0.032 0.000 0.936 540 K CB -0.325 32.170 32.500 -0.010 0.000 0.722 540 K HN 0.740 nan 8.250 nan 0.000 0.446 541 N N 1.453 120.164 118.700 0.019 0.000 2.022 541 N HA -0.227 4.490 4.740 -0.039 0.000 0.194 541 N C 1.508 177.042 175.510 0.039 0.000 1.057 541 N CA 1.450 54.509 53.050 0.016 0.000 0.849 541 N CB 0.038 38.529 38.487 0.007 0.000 1.044 541 N HN 0.165 nan 8.380 nan 0.000 0.424 542 E N -0.739 119.487 120.200 0.042 0.000 2.147 542 E HA -0.301 4.026 4.350 -0.039 0.000 0.199 542 E C 1.962 178.621 176.600 0.099 0.000 1.005 542 E CA 1.448 57.877 56.400 0.049 0.000 0.810 542 E CB -0.355 29.362 29.700 0.028 0.000 0.736 542 E HN 0.609 nan 8.360 nan 0.000 0.460 543 H N 0.238 119.304 119.070 -0.007 0.000 2.333 543 H HA 0.002 4.534 4.556 -0.039 0.000 0.302 543 H C 2.285 177.613 175.328 -0.001 0.000 1.075 543 H CA 0.715 56.761 56.048 -0.004 0.000 1.348 543 H CB 0.123 29.882 29.762 -0.006 0.000 1.393 543 H HN 0.077 nan 8.280 nan 0.000 0.509 544 L N 0.524 121.796 121.223 0.083 0.000 2.046 544 L HA -0.214 4.103 4.340 -0.039 0.000 0.208 544 L C 2.760 179.657 176.870 0.046 0.000 1.077 544 L CA 1.382 56.222 54.840 0.001 0.000 0.747 544 L CB -0.285 41.757 42.059 -0.029 0.000 0.896 544 L HN 0.383 nan 8.230 nan 0.000 0.432 545 Q N 0.557 120.389 119.800 0.053 0.000 2.014 545 Q HA -0.271 4.045 4.340 -0.039 0.000 0.207 545 Q C 2.087 178.118 176.000 0.052 0.000 0.993 545 Q CA 2.066 57.894 55.803 0.042 0.000 0.850 545 Q CB -0.041 28.717 28.738 0.034 0.000 0.916 545 Q HN 0.289 nan 8.270 nan 0.000 0.417 546 K N -0.072 120.371 120.400 0.071 0.000 2.032 546 K HA -0.176 4.121 4.320 -0.039 0.000 0.209 546 K C 2.136 178.783 176.600 0.078 0.000 1.048 546 K CA 1.265 57.590 56.287 0.064 0.000 0.927 546 K CB -0.203 32.329 32.500 0.052 0.000 0.712 546 K HN 0.182 nan 8.250 nan 0.000 0.441 547 E N 1.267 121.539 120.200 0.120 0.000 2.160 547 E HA -0.230 4.096 4.350 -0.039 0.000 0.195 547 E C 1.725 178.364 176.600 0.065 0.000 0.991 547 E CA 0.998 57.458 56.400 0.101 0.000 0.810 547 E CB -0.181 29.573 29.700 0.091 0.000 0.742 547 E HN 0.280 nan 8.360 nan 0.000 0.466 548 N N 0.623 119.355 118.700 0.054 0.000 2.092 548 N HA -0.146 4.571 4.740 -0.039 0.000 0.189 548 N C 1.462 177.000 175.510 0.047 0.000 1.040 548 N CA 1.111 54.187 53.050 0.043 0.000 0.845 548 N CB 0.068 38.572 38.487 0.030 0.000 1.017 548 N HN 0.124 nan 8.380 nan 0.000 0.426 549 E N 1.067 121.292 120.200 0.042 0.000 2.160 549 E HA -0.208 4.119 4.350 -0.039 0.000 0.195 549 E C 2.023 178.653 176.600 0.049 0.000 0.991 549 E CA 0.527 56.950 56.400 0.039 0.000 0.810 549 E CB -0.294 29.425 29.700 0.032 0.000 0.742 549 E HN 0.371 nan 8.360 nan 0.000 0.466 550 R N 1.191 121.723 120.500 0.053 0.000 2.075 550 R HA -0.088 4.228 4.340 -0.039 0.000 0.230 550 R C 2.619 178.961 176.300 0.070 0.000 1.140 550 R CA 1.032 57.164 56.100 0.055 0.000 0.928 550 R CB -0.747 29.585 30.300 0.053 0.000 0.834 550 R HN 0.207 nan 8.270 nan 0.000 0.429 551 L N 0.928 122.198 121.223 0.079 0.000 2.043 551 L HA -0.240 4.076 4.340 -0.039 0.000 0.212 551 L C 2.686 179.655 176.870 0.165 0.000 1.075 551 L CA 1.267 56.175 54.840 0.113 0.000 0.752 551 L CB -0.446 41.683 42.059 0.116 0.000 0.891 551 L HN 0.265 nan 8.230 nan 0.000 0.432 552 L N -0.809 120.490 121.223 0.127 0.000 2.131 552 L HA -0.209 4.108 4.340 -0.039 0.000 0.210 552 L C 2.851 179.807 176.870 0.143 0.000 1.092 552 L CA 1.182 56.097 54.840 0.125 0.000 0.759 552 L CB -0.258 41.834 42.059 0.056 0.000 0.903 552 L HN 0.243 nan 8.230 nan 0.000 0.435 553 R N -0.587 119.979 120.500 0.110 0.000 2.062 553 R HA -0.102 4.214 4.340 -0.039 0.000 0.226 553 R C 1.808 178.176 176.300 0.112 0.000 1.125 553 R CA 1.198 57.355 56.100 0.096 0.000 0.966 553 R CB -0.348 29.989 30.300 0.062 0.000 0.861 553 R HN 0.291 nan 8.270 nan 0.000 0.433 554 D N 0.020 120.480 120.400 0.099 0.000 2.190 554 D HA -0.240 4.376 4.640 -0.039 0.000 0.200 554 D C 1.469 177.813 176.300 0.074 0.000 0.992 554 D CA 0.833 54.869 54.000 0.060 0.000 0.854 554 D CB -0.142 40.672 40.800 0.024 0.000 0.936 554 D HN 0.309 nan 8.370 nan 0.000 0.462 555 W N 1.711 123.013 121.300 0.003 0.000 2.452 555 W HA 0.004 4.640 4.660 -0.039 0.000 0.313 555 W C 1.941 178.462 176.519 0.003 0.000 1.176 555 W CA 0.502 57.846 57.345 -0.003 0.000 1.350 555 W CB -0.771 28.684 29.460 -0.007 0.000 1.148 555 W HN -0.066 nan 8.180 nan 0.000 0.498 556 N N 1.124 120.023 118.700 0.332 0.000 2.417 556 N HA -0.198 4.519 4.740 -0.039 0.000 0.187 556 N C 0.568 176.164 175.510 0.143 0.000 1.027 556 N CA 1.979 55.147 53.050 0.197 0.000 0.891 556 N CB -0.289 38.267 38.487 0.116 0.000 0.956 556 N HN 0.382 nan 8.380 nan 0.000 0.442 557 D N -2.050 118.422 120.400 0.120 0.000 2.469 557 D HA 0.052 4.669 4.640 -0.039 0.000 0.213 557 D C 1.481 177.822 176.300 0.069 0.000 1.135 557 D CA -0.163 53.886 54.000 0.082 0.000 0.834 557 D CB -0.171 40.664 40.800 0.059 0.000 1.009 557 D HN -0.140 nan 8.370 nan 0.000 0.507 558 V N 1.256 121.202 119.914 0.054 0.000 2.407 558 V HA -0.179 3.918 4.120 -0.039 0.000 0.245 558 V C 2.337 178.476 176.094 0.075 0.000 1.041 558 V CA 2.064 64.370 62.300 0.010 0.000 1.040 558 V CB -0.335 31.405 31.823 -0.137 0.000 0.671 558 V HN 0.401 nan 8.190 nan 0.000 0.455 559 Q N -0.174 119.683 119.800 0.096 0.000 2.515 559 Q HA 0.017 4.333 4.340 -0.039 0.000 0.212 559 Q C 1.804 177.902 176.000 0.163 0.000 0.970 559 Q CA 1.301 57.189 55.803 0.142 0.000 0.941 559 Q CB -0.244 28.582 28.738 0.147 0.000 0.998 559 Q HN 0.550 nan 8.270 nan 0.000 0.518 560 G N 1.732 110.608 108.800 0.126 0.000 2.497 560 G HA2 -0.087 3.850 3.960 -0.039 0.000 0.210 560 G HA3 -0.087 3.850 3.960 -0.039 0.000 0.210 560 G C 1.516 176.469 174.900 0.088 0.000 1.177 560 G CA -0.002 45.155 45.100 0.096 0.000 0.822 560 G HN 0.209 nan 8.290 nan 0.000 0.550 561 R N -0.586 119.967 120.500 0.088 0.000 2.096 561 R HA 0.036 4.353 4.340 -0.039 0.000 0.235 561 R C 2.251 178.595 176.300 0.074 0.000 1.127 561 R CA 1.095 57.233 56.100 0.064 0.000 0.968 561 R CB -0.558 29.777 30.300 0.058 0.000 0.861 561 R HN 0.346 nan 8.270 nan 0.000 0.440 562 F N 2.482 122.428 119.950 -0.008 0.000 2.095 562 F HA -0.176 4.327 4.527 -0.039 0.000 0.298 562 F C 1.984 177.784 175.800 -0.001 0.000 1.104 562 F CA 1.629 59.624 58.000 -0.009 0.000 1.232 562 F CB -0.062 38.931 39.000 -0.012 0.000 0.987 562 F HN -0.034 nan 8.300 nan 0.000 0.475 563 E N 0.177 120.433 120.200 0.093 0.000 2.267 563 E HA -0.164 4.162 4.350 -0.039 0.000 0.197 563 E C 0.862 177.414 176.600 -0.080 0.000 0.998 563 E CA 0.732 57.133 56.400 0.003 0.000 0.830 563 E CB -0.127 29.619 29.700 0.077 0.000 0.751 563 E HN 0.452 nan 8.360 nan 0.000 0.491 567 S N 1.257 116.890 115.700 -0.112 0.000 2.380 567 S HA -0.240 4.207 4.470 -0.039 0.000 0.229 567 S C 2.045 176.612 174.600 -0.056 0.000 1.043 567 S CA 2.349 60.510 58.200 -0.065 0.000 1.038 567 S CB -0.443 62.728 63.200 -0.047 0.000 0.872 567 S HN 0.854 nan 8.310 nan 0.000 0.456 568 A N 2.029 124.810 122.820 -0.065 0.000 1.834 568 A HA -0.208 4.088 4.320 -0.039 0.000 0.216 568 A C 2.045 179.602 177.584 -0.046 0.000 1.203 568 A CA 2.055 54.062 52.037 -0.050 0.000 0.621 568 A CB -0.811 18.157 19.000 -0.054 0.000 0.841 568 A HN 0.514 nan 8.150 nan 0.000 0.446 569 K N -0.132 120.231 120.400 -0.062 0.000 2.103 569 K HA -0.236 4.061 4.320 -0.039 0.000 0.207 569 K C 1.953 178.528 176.600 -0.041 0.000 1.048 569 K CA 1.929 58.185 56.287 -0.052 0.000 0.930 569 K CB -0.244 32.215 32.500 -0.068 0.000 0.716 569 K HN 0.600 nan 8.250 nan 0.000 0.444 570 E N -0.407 119.762 120.200 -0.051 0.000 2.267 570 E HA -0.190 4.137 4.350 -0.039 0.000 0.197 570 E C 1.446 178.036 176.600 -0.017 0.000 0.998 570 E CA 0.941 57.319 56.400 -0.037 0.000 0.830 570 E CB -0.000 29.674 29.700 -0.043 0.000 0.751 570 E HN 0.499 nan 8.360 nan 0.000 0.491 571 A N 0.427 123.238 122.820 -0.015 0.000 1.881 571 A HA 0.037 4.333 4.320 -0.039 0.000 0.210 571 A C 2.068 179.658 177.584 0.010 0.000 1.239 571 A CA 0.220 52.257 52.037 -0.000 0.000 0.629 571 A CB -0.526 18.471 19.000 -0.005 0.000 0.906 571 A HN 0.249 nan 8.150 nan 0.000 0.460 572 L N -0.275 120.949 121.223 0.002 0.000 2.043 572 L HA -0.275 4.042 4.340 -0.039 0.000 0.212 572 L C 2.668 179.553 176.870 0.024 0.000 1.075 572 L CA 2.119 56.965 54.840 0.009 0.000 0.752 572 L CB -0.448 41.611 42.059 -0.000 0.000 0.891 572 L HN 0.618 nan 8.230 nan 0.000 0.432 573 E N -0.460 119.752 120.200 0.020 0.000 2.051 573 E HA -0.204 4.123 4.350 -0.039 0.000 0.192 573 E C 1.987 178.639 176.600 0.086 0.000 0.991 573 E CA 1.810 58.232 56.400 0.037 0.000 0.799 573 E CB 0.093 29.798 29.700 0.007 0.000 0.748 573 E HN 0.384 nan 8.360 nan 0.000 0.449 574 T N 1.308 115.908 114.554 0.077 0.000 2.759 574 T HA -0.164 4.163 4.350 -0.039 0.000 0.269 574 T C 1.176 175.961 174.700 0.142 0.000 1.042 574 T CA 1.400 63.578 62.100 0.131 0.000 1.140 574 T CB -0.287 68.632 68.868 0.085 0.000 0.864 574 T HN 0.214 nan 8.240 nan 0.000 0.455 575 D N 0.975 121.426 120.400 0.085 0.000 2.084 575 D HA -0.001 4.615 4.640 -0.039 0.000 0.196 575 D C 2.165 178.510 176.300 0.075 0.000 0.985 575 D CA 0.639 54.677 54.000 0.063 0.000 0.826 575 D CB -0.488 40.335 40.800 0.039 0.000 0.978 575 D HN 0.250 nan 8.370 nan 0.000 0.456 576 L N 0.095 121.369 121.223 0.085 0.000 2.129 576 L HA -0.257 4.060 4.340 -0.039 0.000 0.212 576 L C 2.401 179.359 176.870 0.146 0.000 1.087 576 L CA 1.254 56.150 54.840 0.093 0.000 0.757 576 L CB -0.152 41.952 42.059 0.075 0.000 0.896 576 L HN 0.119 nan 8.230 nan 0.000 0.434 577 Y N 0.360 120.693 120.300 0.054 0.000 2.231 577 Y HA -0.162 4.365 4.550 -0.039 0.000 0.294 577 Y C 2.499 178.466 175.900 0.111 0.000 1.120 577 Y CA 1.341 59.491 58.100 0.083 0.000 1.141 577 Y CB -0.102 38.388 38.460 0.050 0.000 1.022 577 Y HN -0.047 nan 8.280 nan 0.000 0.523 578 K N -0.201 120.139 120.400 -0.101 0.000 2.152 578 K HA -0.184 4.113 4.320 -0.039 0.000 0.206 578 K C 2.285 178.798 176.600 -0.146 0.000 1.048 578 K CA 0.954 57.134 56.287 -0.179 0.000 0.933 578 K CB -0.061 32.422 32.500 -0.028 0.000 0.721 578 K HN 0.102 nan 8.250 nan 0.000 0.447 579 R N 0.491 120.961 120.500 -0.051 0.000 2.070 579 R HA -0.123 4.193 4.340 -0.039 0.000 0.232 579 R C 2.120 178.400 176.300 -0.033 0.000 1.138 579 R CA 1.401 57.487 56.100 -0.023 0.000 0.936 579 R CB -0.907 29.412 30.300 0.031 0.000 0.839 579 R HN 0.200 nan 8.270 nan 0.000 0.429 580 F N 1.358 121.227 119.950 -0.135 0.000 2.120 580 F HA -0.189 4.315 4.527 -0.039 0.000 0.300 580 F C 2.255 177.954 175.800 -0.168 0.000 1.095 580 F CA 1.303 59.230 58.000 -0.123 0.000 1.249 580 F CB -0.346 38.600 39.000 -0.090 0.000 0.995 580 F HN -0.020 nan 8.300 nan 0.000 0.480 581 I N -0.557 119.827 120.570 -0.309 0.000 2.286 581 I HA -0.316 3.830 4.170 -0.039 0.000 0.248 581 I C 2.548 178.488 176.117 -0.294 0.000 1.115 581 I CA 1.038 62.124 61.300 -0.358 0.000 1.392 581 I CB -0.431 37.343 38.000 -0.375 0.000 1.065 581 I HN 0.225 nan 8.210 nan 0.000 0.418 582 L N 0.132 121.220 121.223 -0.224 0.000 2.017 582 L HA -0.221 4.095 4.340 -0.039 0.000 0.208 582 L C 2.574 179.332 176.870 -0.188 0.000 1.073 582 L CA 1.344 56.087 54.840 -0.162 0.000 0.745 582 L CB -0.168 41.825 42.059 -0.109 0.000 0.894 582 L HN 0.059 nan 8.230 nan 0.000 0.432 583 V N 0.115 119.887 119.914 -0.238 0.000 2.287 583 V HA -0.352 3.745 4.120 -0.039 0.000 0.248 583 V C 2.446 178.359 176.094 -0.302 0.000 1.053 583 V CA 1.731 63.885 62.300 -0.244 0.000 1.027 583 V CB -0.412 31.260 31.823 -0.252 0.000 0.646 583 V HN 0.384 nan 8.190 nan 0.000 0.447 584 L N -0.000 120.941 121.223 -0.469 0.000 2.042 584 L HA -0.265 4.051 4.340 -0.039 0.000 0.210 584 L C 2.448 179.190 176.870 -0.212 0.000 1.076 584 L CA 2.332 56.944 54.840 -0.380 0.000 0.749 584 L CB -0.688 41.116 42.059 -0.425 0.000 0.893 584 L HN 0.542 nan 8.230 nan 0.000 0.432 585 N N -0.623 117.965 118.700 -0.187 0.000 2.080 585 N HA -0.220 4.496 4.740 -0.039 0.000 0.189 585 N C 1.783 177.236 175.510 -0.096 0.000 1.036 585 N CA 0.882 53.860 53.050 -0.120 0.000 0.846 585 N CB 0.173 38.597 38.487 -0.104 0.000 1.015 585 N HN 0.184 nan 8.380 nan 0.000 0.423 586 E N 1.185 121.326 120.200 -0.099 0.000 2.097 586 E HA -0.180 4.146 4.350 -0.039 0.000 0.196 586 E C 1.685 178.246 176.600 -0.064 0.000 1.000 586 E CA 0.988 57.345 56.400 -0.072 0.000 0.804 586 E CB -0.141 29.518 29.700 -0.069 0.000 0.740 586 E HN 0.302 nan 8.360 nan 0.000 0.454 587 K N 0.621 120.972 120.400 -0.082 0.000 2.442 587 K HA -0.158 4.138 4.320 -0.039 0.000 0.198 587 K C 1.892 178.460 176.600 -0.054 0.000 1.044 587 K CA 1.082 57.330 56.287 -0.066 0.000 0.948 587 K CB 0.043 32.495 32.500 -0.081 0.000 0.762 587 K HN 0.182 nan 8.250 nan 0.000 0.472 588 K N -1.294 119.072 120.400 -0.057 0.000 2.365 588 K HA 0.118 4.414 4.320 -0.039 0.000 0.195 588 K C 1.718 178.300 176.600 -0.029 0.000 1.079 588 K CA 0.605 56.865 56.287 -0.044 0.000 0.979 588 K CB -0.047 32.423 32.500 -0.049 0.000 0.929 588 K HN -0.259 nan 8.250 nan 0.000 0.523 589 T N 1.157 115.692 114.554 -0.032 0.000 2.904 589 T HA 0.031 4.358 4.350 -0.039 0.000 0.267 589 T C 1.371 176.064 174.700 -0.012 0.000 1.059 589 T CA 1.101 63.189 62.100 -0.021 0.000 1.137 589 T CB -0.053 68.799 68.868 -0.027 0.000 0.879 589 T HN 0.261 nan 8.240 nan 0.000 0.467 590 K N 0.740 121.131 120.400 -0.015 0.000 2.062 590 K HA 0.053 4.349 4.320 -0.039 0.000 0.205 590 K C 2.134 178.737 176.600 0.006 0.000 1.051 590 K CA 0.789 57.071 56.287 -0.007 0.000 0.941 590 K CB -0.158 32.335 32.500 -0.012 0.000 0.719 590 K HN 0.204 nan 8.250 nan 0.000 0.440 591 I N 1.457 122.028 120.570 0.002 0.000 2.194 591 I HA -0.285 3.862 4.170 -0.039 0.000 0.246 591 I C 2.245 178.396 176.117 0.057 0.000 1.093 591 I CA 1.542 62.851 61.300 0.015 0.000 1.355 591 I CB -0.793 37.198 38.000 -0.015 0.000 1.046 591 I HN 0.191 nan 8.210 nan 0.000 0.413 592 R N 0.129 120.656 120.500 0.044 0.000 2.062 592 R HA -0.044 4.272 4.340 -0.039 0.000 0.229 592 R C 2.425 178.753 176.300 0.048 0.000 1.128 592 R CA 1.303 57.443 56.100 0.065 0.000 0.960 592 R CB -1.103 29.219 30.300 0.037 0.000 0.855 592 R HN 0.295 nan 8.270 nan 0.000 0.432 593 S N 0.645 116.360 115.700 0.024 0.000 2.387 593 S HA -0.076 4.371 4.470 -0.039 0.000 0.230 593 S C 1.866 176.475 174.600 0.015 0.000 1.035 593 S CA 0.986 59.193 58.200 0.012 0.000 1.014 593 S CB -0.019 63.184 63.200 0.004 0.000 0.836 593 S HN 0.163 nan 8.310 nan 0.000 0.466 594 L N -0.283 120.958 121.223 0.031 0.000 2.129 594 L HA 0.107 4.423 4.340 -0.039 0.000 0.200 594 L C 2.336 179.239 176.870 0.054 0.000 1.159 594 L CA 1.312 56.174 54.840 0.035 0.000 0.795 594 L CB -1.159 40.924 42.059 0.040 0.000 0.951 594 L HN 0.334 nan 8.230 nan 0.000 0.463 595 H N 0.738 119.802 119.070 -0.009 0.000 2.421 595 H HA -0.267 4.266 4.556 -0.039 0.000 0.287 595 H C 1.949 177.273 175.328 -0.007 0.000 1.129 595 H CA 2.418 58.462 56.048 -0.007 0.000 1.179 595 H CB -0.066 29.691 29.762 -0.008 0.000 1.352 595 H HN 0.307 nan 8.280 nan 0.000 0.488 596 N N -0.655 117.978 118.700 -0.112 0.000 2.278 596 N HA -0.054 4.663 4.740 -0.039 0.000 0.181 596 N C 1.259 176.706 175.510 -0.105 0.000 1.023 596 N CA 0.915 53.873 53.050 -0.154 0.000 0.862 596 N CB 0.154 38.606 38.487 -0.059 0.000 1.003 596 N HN 0.314 nan 8.380 nan 0.000 0.431 597 K N 1.070 121.437 120.400 -0.055 0.000 2.404 597 K HA 0.176 4.472 4.320 -0.039 0.000 0.194 597 K C 1.707 178.286 176.600 -0.035 0.000 1.023 597 K CA -0.070 56.193 56.287 -0.039 0.000 1.094 597 K CB 0.365 32.852 32.500 -0.021 0.000 0.841 597 K HN 0.204 nan 8.250 nan 0.000 0.523 598 L N 0.217 121.416 121.223 -0.039 0.000 2.298 598 L HA 0.115 4.431 4.340 -0.039 0.000 0.209 598 L C 1.661 178.508 176.870 -0.040 0.000 1.084 598 L CA 0.431 55.258 54.840 -0.021 0.000 0.816 598 L CB 0.102 42.169 42.059 0.014 0.000 0.967 598 L HN 0.058 nan 8.230 nan 0.000 0.460 599 L N -0.213 120.955 121.223 -0.092 0.000 2.552 599 L HA -0.121 4.196 4.340 -0.039 0.000 0.227 599 L C 1.870 178.700 176.870 -0.068 0.000 1.146 599 L CA 0.715 55.495 54.840 -0.099 0.000 0.858 599 L CB -0.431 41.514 42.059 -0.190 0.000 0.969 599 L HN 0.444 nan 8.230 nan 0.000 0.451 600 N N -0.170 118.495 118.700 -0.058 0.000 2.439 600 N HA -0.038 4.679 4.740 -0.039 0.000 0.176 600 N C 1.918 177.413 175.510 -0.027 0.000 1.029 600 N CA 0.782 53.807 53.050 -0.040 0.000 0.886 600 N CB 0.253 38.717 38.487 -0.039 0.000 1.057 600 N HN 0.203 nan 8.380 nan 0.000 0.437 601 A N 0.721 123.528 122.820 -0.023 0.000 1.930 601 A HA 0.239 4.536 4.320 -0.039 0.000 0.215 601 A C 2.156 179.734 177.584 -0.011 0.000 1.176 601 A CA 1.282 53.310 52.037 -0.014 0.000 0.632 601 A CB -0.486 18.509 19.000 -0.009 0.000 0.819 601 A HN 0.454 nan 8.150 nan 0.000 0.445 602 A N -1.075 121.737 122.820 -0.012 0.000 1.862 602 A HA 0.175 4.472 4.320 -0.039 0.000 0.211 602 A C 1.521 179.099 177.584 -0.010 0.000 1.220 602 A CA 1.199 53.231 52.037 -0.007 0.000 0.616 602 A CB -0.313 18.686 19.000 -0.002 0.000 0.878 602 A HN 0.582 nan 8.150 nan 0.000 0.453 603 Q N 0.000 119.790 119.800 -0.016 0.000 2.315 603 Q HA 0.000 4.316 4.340 -0.039 0.000 0.214 603 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 603 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 603 Q HN 0.000 nan 8.270 nan 0.000 0.481