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 3eo3_1_C DATA FIRST_RESID 406 DATA SEQUENCE TLSALAVDLG XTNLRVAIVS MKGEIVKKYT QFNPKTYEER INLILQMCVE DATA SEQUENCE AAAEAVKLNC RILGVGISTX XXXXXXXXXX XXXXXXXXXX XXXDLRTPLS DATA SEQUENCE DTLHLPVWVD NDGNCAALAE RKFGQGKGLE NFVTLITGTG IGGGIIHQHE DATA SEQUENCE LIHGSSFCAA ELGHLVVSLD GPDCSCGSHG CIEAYASGMA LQREAKKLHD DATA SEQUENCE EDLLLVEGMS VPKXEAVGAL HLIQAAKLGN AKAQSILRTA GTALGLGVVN DATA SEQUENCE ILHTMNPSLV ILSGVLASHY IHIVKDVIRQ QALSSVQDVD VVVSDLVDPA DATA SEQUENCE LLGAASMVLD YT 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 406 T HA 0.000 nan 4.350 nan 0.000 0.228 406 T C 0.000 174.717 174.700 0.028 0.000 1.109 406 T CA 0.000 62.114 62.100 0.023 0.000 1.349 406 T CB 0.000 68.880 68.868 0.020 0.000 0.612 407 L N 3.325 124.566 121.223 0.030 0.000 2.862 407 L HA 0.328 4.668 4.340 0.001 0.000 0.297 407 L C 0.842 177.738 176.870 0.042 0.000 1.190 407 L CA 2.036 56.897 54.840 0.036 0.000 0.902 407 L CB -0.619 41.460 42.059 0.034 0.000 1.236 407 L HN 1.240 nan 8.230 nan 0.000 0.485 408 S N 2.653 118.382 115.700 0.047 0.000 2.752 408 S HA 0.996 5.467 4.470 0.001 0.000 0.284 408 S C -0.922 173.715 174.600 0.061 0.000 1.189 408 S CA -0.375 57.856 58.200 0.052 0.000 0.835 408 S CB 1.623 64.849 63.200 0.045 0.000 1.192 408 S HN 1.068 nan 8.310 nan 0.000 0.506 409 A N 0.069 122.929 122.820 0.065 0.000 2.556 409 A HA 0.783 5.104 4.320 0.001 0.000 0.294 409 A C -1.565 176.064 177.584 0.075 0.000 1.091 409 A CA -0.833 51.251 52.037 0.078 0.000 0.704 409 A CB 1.160 20.208 19.000 0.079 0.000 1.300 409 A HN 0.860 nan 8.150 nan 0.000 0.406 410 L N 1.500 122.774 121.223 0.085 0.000 2.264 410 L HA 0.603 4.943 4.340 0.001 0.000 0.289 410 L C 0.464 177.382 176.870 0.080 0.000 1.044 410 L CA -0.344 54.538 54.840 0.071 0.000 0.807 410 L CB 1.461 43.552 42.059 0.053 0.000 1.192 410 L HN 0.841 nan 8.230 nan 0.000 0.425 411 A N 4.513 127.376 122.820 0.071 0.000 2.317 411 A HA 0.773 5.093 4.320 0.001 0.000 0.327 411 A C -0.657 176.964 177.584 0.063 0.000 1.178 411 A CA -0.462 51.618 52.037 0.073 0.000 0.817 411 A CB 1.348 20.387 19.000 0.066 0.000 1.189 411 A HN 0.418 nan 8.150 nan 0.000 0.489 412 V N 2.391 122.342 119.914 0.062 0.000 2.540 412 V HA 0.459 4.580 4.120 0.001 0.000 0.302 412 V C -1.070 175.054 176.094 0.050 0.000 1.035 412 V CA -0.556 61.773 62.300 0.048 0.000 0.873 412 V CB 1.898 33.743 31.823 0.038 0.000 0.992 412 V HN 0.938 nan 8.190 nan 0.000 0.428 413 D N 4.268 124.696 120.400 0.046 0.000 2.471 413 D HA 0.477 5.117 4.640 0.001 0.000 0.245 413 D C -0.857 175.465 176.300 0.036 0.000 1.116 413 D CA -0.276 53.750 54.000 0.044 0.000 0.853 413 D CB 1.346 42.173 40.800 0.045 0.000 1.123 413 D HN 0.430 nan 8.370 nan 0.000 0.540 414 L N 3.408 124.652 121.223 0.034 0.000 2.262 414 L HA 0.731 5.071 4.340 0.001 0.000 0.288 414 L C 1.025 177.912 176.870 0.029 0.000 1.035 414 L CA -0.785 54.072 54.840 0.028 0.000 0.820 414 L CB 1.551 43.624 42.059 0.024 0.000 1.204 414 L HN 0.349 nan 8.230 nan 0.000 0.424 418 N N 0.646 119.358 118.700 0.019 0.000 2.443 418 N HA 0.792 5.532 4.740 0.001 0.000 0.293 418 N C -1.454 174.071 175.510 0.025 0.000 1.159 418 N CA -0.531 52.533 53.050 0.022 0.000 0.904 418 N CB 1.943 40.444 38.487 0.023 0.000 1.214 418 N HN 0.328 nan 8.380 nan 0.000 0.513 419 L N 1.628 122.869 121.223 0.029 0.000 2.349 419 L HA 0.539 4.879 4.340 0.001 0.000 0.278 419 L C -0.822 176.074 176.870 0.044 0.000 0.996 419 L CA -0.346 54.513 54.840 0.031 0.000 0.825 419 L CB 0.821 42.895 42.059 0.025 0.000 1.243 419 L HN 0.437 nan 8.230 nan 0.000 0.412 420 R N 3.900 124.429 120.500 0.048 0.000 2.628 420 R HA 0.808 5.148 4.340 0.001 0.000 0.288 420 R C -1.627 174.717 176.300 0.073 0.000 0.980 420 R CA -0.914 55.227 56.100 0.069 0.000 0.891 420 R CB 2.525 32.861 30.300 0.061 0.000 1.188 420 R HN 0.384 nan 8.270 nan 0.000 0.450 421 V N 1.184 121.164 119.914 0.110 0.000 2.769 421 V HA 0.885 5.005 4.120 0.001 0.000 0.312 421 V C -0.529 175.680 176.094 0.192 0.000 1.061 421 V CA -0.690 61.667 62.300 0.094 0.000 0.931 421 V CB 1.887 33.709 31.823 -0.002 0.000 1.010 421 V HN 0.982 nan 8.190 nan 0.000 0.433 422 A N 3.701 126.607 122.820 0.143 0.000 2.606 422 A HA 0.886 5.206 4.320 0.001 0.000 0.293 422 A C -1.413 176.242 177.584 0.119 0.000 1.082 422 A CA -0.547 51.591 52.037 0.169 0.000 0.685 422 A CB 1.477 20.535 19.000 0.097 0.000 1.284 422 A HN 0.700 nan 8.150 nan 0.000 0.408 423 I N 1.690 122.333 120.570 0.122 0.000 2.328 423 I HA 0.368 4.539 4.170 0.001 0.000 0.287 423 I C -0.784 175.358 176.117 0.042 0.000 1.012 423 I CA -0.670 60.679 61.300 0.082 0.000 1.195 423 I CB 1.508 39.565 38.000 0.094 0.000 1.350 423 I HN 0.310 nan 8.210 nan 0.000 0.464 424 V N 5.498 125.428 119.914 0.027 0.000 2.394 424 V HA 0.456 4.576 4.120 0.001 0.000 0.282 424 V C 0.892 176.986 176.094 -0.000 0.000 1.031 424 V CA -0.512 61.779 62.300 -0.015 0.000 0.881 424 V CB 1.226 33.029 31.823 -0.033 0.000 0.982 424 V HN 0.916 nan 8.190 nan 0.000 0.451 425 S N 3.221 118.906 115.700 -0.024 0.000 2.576 425 S HA 0.278 4.749 4.470 0.001 0.000 0.272 425 S C 1.093 175.720 174.600 0.045 0.000 1.352 425 S CA 0.117 58.320 58.200 0.005 0.000 1.021 425 S CB 0.038 63.232 63.200 -0.011 0.000 0.887 425 S HN 0.832 nan 8.310 nan 0.000 0.542 426 M N 1.110 120.753 119.600 0.072 0.000 2.149 426 M HA -0.098 4.383 4.480 0.001 0.000 0.261 426 M C 1.558 177.978 176.300 0.200 0.000 1.064 426 M CA 1.962 57.333 55.300 0.118 0.000 1.102 426 M CB -0.426 32.219 32.600 0.075 0.000 1.369 426 M HN 0.725 nan 8.290 nan 0.000 0.408 427 K N -0.940 119.545 120.400 0.142 0.000 2.366 427 K HA 0.248 4.569 4.320 0.001 0.000 0.198 427 K C 1.088 177.790 176.600 0.170 0.000 1.044 427 K CA 0.686 57.083 56.287 0.183 0.000 0.973 427 K CB -0.047 32.502 32.500 0.083 0.000 0.767 427 K HN 0.648 nan 8.250 nan 0.000 0.475 428 G N 0.093 108.829 108.800 -0.107 0.000 2.192 428 G HA2 -0.238 3.722 3.960 0.001 0.000 0.193 428 G HA3 -0.238 3.722 3.960 0.001 0.000 0.193 428 G C -0.067 174.571 174.900 -0.437 0.000 0.999 428 G CA 0.024 44.663 45.100 -0.767 0.000 0.659 428 G HN 0.406 nan 8.290 nan 0.000 0.503 429 E N 0.559 120.639 120.200 -0.199 0.000 2.344 429 E HA 0.620 4.970 4.350 0.001 0.000 0.270 429 E C 0.527 177.059 176.600 -0.114 0.000 1.021 429 E CA -0.048 56.274 56.400 -0.130 0.000 0.887 429 E CB 0.403 30.063 29.700 -0.067 0.000 0.997 429 E HN 0.709 nan 8.360 nan 0.000 0.429 430 I N 3.543 124.053 120.570 -0.099 0.000 2.293 430 I HA 0.172 4.343 4.170 0.001 0.000 0.299 430 I C 2.063 178.158 176.117 -0.037 0.000 1.153 430 I CA -0.099 61.163 61.300 -0.063 0.000 1.302 430 I CB 0.014 37.979 38.000 -0.058 0.000 1.460 430 I HN 0.741 nan 8.210 nan 0.000 0.552 431 V N 5.880 125.783 119.914 -0.017 0.000 2.214 431 V HA -0.259 3.862 4.120 0.001 0.000 0.247 431 V C 1.317 177.406 176.094 -0.008 0.000 1.051 431 V CA 2.592 64.890 62.300 -0.004 0.000 1.003 431 V CB -0.749 31.085 31.823 0.019 0.000 0.635 431 V HN 0.636 nan 8.190 nan 0.000 0.447 432 K N -0.110 120.301 120.400 0.018 0.000 2.385 432 K HA 0.827 5.147 4.320 0.001 0.000 0.248 432 K C -0.539 176.053 176.600 -0.013 0.000 0.955 432 K CA -0.375 55.895 56.287 -0.029 0.000 0.816 432 K CB 1.640 34.159 32.500 0.032 0.000 1.250 432 K HN 0.760 nan 8.250 nan 0.000 0.434 433 K N 1.381 121.672 120.400 -0.181 0.000 2.468 433 K HA 0.646 4.967 4.320 0.001 0.000 0.252 433 K C -1.681 174.760 176.600 -0.265 0.000 0.932 433 K CA -0.612 55.629 56.287 -0.076 0.000 0.794 433 K CB 1.416 33.884 32.500 -0.053 0.000 1.241 433 K HN 0.663 nan 8.250 nan 0.000 0.428 434 Y N 0.429 120.730 120.300 0.002 0.000 2.524 434 Y HA 0.491 5.042 4.550 0.001 0.000 0.344 434 Y C -0.243 175.659 175.900 0.004 0.000 1.012 434 Y CA -0.779 57.322 58.100 0.003 0.000 1.068 434 Y CB 2.909 41.372 38.460 0.005 0.000 1.249 434 Y HN 0.418 nan 8.280 nan 0.000 0.468 435 T N 1.718 116.361 114.554 0.148 0.000 3.105 435 T HA 0.669 5.019 4.350 0.001 0.000 0.321 435 T C -0.802 173.941 174.700 0.071 0.000 1.135 435 T CA -0.735 61.416 62.100 0.084 0.000 1.053 435 T CB 1.365 70.259 68.868 0.042 0.000 1.133 435 T HN 0.776 nan 8.240 nan 0.000 0.463 436 Q N 0.540 120.374 119.800 0.057 0.000 2.544 436 Q HA 0.881 5.222 4.340 0.001 0.000 0.291 436 Q C -0.537 175.481 176.000 0.030 0.000 1.068 436 Q CA -0.906 54.922 55.803 0.042 0.000 0.785 436 Q CB 0.693 29.455 28.738 0.040 0.000 1.481 436 Q HN 1.195 nan 8.270 nan 0.000 0.430 437 F N 1.584 121.547 119.950 0.023 0.000 2.504 437 F HA 0.514 5.042 4.527 0.001 0.000 0.369 437 F C 0.631 176.441 175.800 0.016 0.000 1.082 437 F CA -0.182 57.828 58.000 0.018 0.000 1.216 437 F CB -0.010 38.998 39.000 0.014 0.000 1.108 437 F HN 0.728 nan 8.300 nan 0.000 0.554 438 N N 4.839 123.548 118.700 0.016 0.000 2.427 438 N HA 0.277 5.017 4.740 0.001 0.000 0.269 438 N C -2.232 173.284 175.510 0.011 0.000 1.235 438 N CA -1.727 51.331 53.050 0.014 0.000 0.934 438 N CB 0.336 38.832 38.487 0.015 0.000 1.121 438 N HN 0.469 nan 8.380 nan 0.000 0.480 439 P HA 0.103 nan 4.420 nan 0.000 0.271 439 P C 0.691 177.994 177.300 0.005 0.000 1.238 439 P CA 0.058 63.162 63.100 0.006 0.000 0.794 439 P CB 0.473 32.175 31.700 0.004 0.000 0.959 440 K N -0.662 119.740 120.400 0.004 0.000 2.243 440 K HA 0.091 4.411 4.320 0.001 0.000 0.201 440 K C 1.102 177.703 176.600 0.003 0.000 1.051 440 K CA 1.763 58.052 56.287 0.004 0.000 0.970 440 K CB -0.981 31.521 32.500 0.003 0.000 0.755 440 K HN 0.784 nan 8.250 nan 0.000 0.465 441 T N -6.897 107.658 114.554 0.001 0.000 2.893 441 T HA 0.487 4.838 4.350 0.001 0.000 0.291 441 T C 1.107 175.806 174.700 -0.002 0.000 1.028 441 T CA -0.119 61.981 62.100 -0.000 0.000 0.995 441 T CB 0.954 69.821 68.868 -0.001 0.000 1.051 441 T HN 0.550 nan 8.240 nan 0.000 0.470 442 Y N -0.544 119.754 120.300 -0.003 0.000 2.333 442 Y HA 0.186 4.736 4.550 0.001 0.000 0.290 442 Y C 2.678 178.573 175.900 -0.008 0.000 1.144 442 Y CA 2.014 60.110 58.100 -0.006 0.000 1.228 442 Y CB -1.727 36.729 38.460 -0.007 0.000 0.985 442 Y HN 1.099 nan 8.280 nan 0.000 0.542 443 E N 0.398 120.594 120.200 -0.007 0.000 2.070 443 E HA -0.215 4.136 4.350 0.001 0.000 0.197 443 E C 1.948 178.544 176.600 -0.008 0.000 1.004 443 E CA 3.021 59.416 56.400 -0.008 0.000 0.805 443 E CB -1.275 28.422 29.700 -0.006 0.000 0.744 443 E HN 0.955 nan 8.360 nan 0.000 0.451 444 E N 0.249 120.446 120.200 -0.006 0.000 2.112 444 E HA 0.013 4.363 4.350 0.001 0.000 0.190 444 E C 2.101 178.697 176.600 -0.006 0.000 0.979 444 E CA 1.084 57.481 56.400 -0.005 0.000 0.814 444 E CB -0.430 29.269 29.700 -0.002 0.000 0.762 444 E HN 0.550 nan 8.360 nan 0.000 0.460 445 R N -0.343 120.154 120.500 -0.005 0.000 2.070 445 R HA -0.080 4.260 4.340 0.001 0.000 0.233 445 R C 2.766 179.060 176.300 -0.009 0.000 1.137 445 R CA 2.080 58.177 56.100 -0.004 0.000 0.945 445 R CB -0.938 29.361 30.300 -0.002 0.000 0.845 445 R HN 0.462 nan 8.270 nan 0.000 0.430 446 I N 0.492 121.054 120.570 -0.012 0.000 2.423 446 I HA -0.261 3.910 4.170 0.001 0.000 0.254 446 I C 1.688 177.792 176.117 -0.022 0.000 1.151 446 I CA 2.381 63.670 61.300 -0.018 0.000 1.421 446 I CB -1.294 36.694 38.000 -0.021 0.000 1.079 446 I HN 0.394 nan 8.210 nan 0.000 0.431 447 N N 0.267 118.956 118.700 -0.019 0.000 2.092 447 N HA -0.078 4.662 4.740 0.001 0.000 0.189 447 N C 1.779 177.276 175.510 -0.022 0.000 1.040 447 N CA 1.421 54.459 53.050 -0.021 0.000 0.845 447 N CB -0.332 38.145 38.487 -0.016 0.000 1.017 447 N HN 0.585 nan 8.380 nan 0.000 0.426 448 L N 1.506 122.719 121.223 -0.016 0.000 2.021 448 L HA -0.164 4.176 4.340 0.001 0.000 0.215 448 L C 1.674 178.530 176.870 -0.023 0.000 1.074 448 L CA 1.554 56.385 54.840 -0.015 0.000 0.760 448 L CB -0.769 41.287 42.059 -0.005 0.000 0.889 448 L HN 0.279 nan 8.230 nan 0.000 0.433 449 I N -1.041 119.516 120.570 -0.022 0.000 2.091 449 I HA -0.394 3.776 4.170 0.001 0.000 0.239 449 I C 2.527 178.617 176.117 -0.045 0.000 1.061 449 I CA 1.908 63.191 61.300 -0.028 0.000 1.317 449 I CB -0.482 37.505 38.000 -0.021 0.000 1.031 449 I HN 0.302 nan 8.210 nan 0.000 0.401 450 L N 0.404 121.601 121.223 -0.043 0.000 2.043 450 L HA -0.337 4.004 4.340 0.001 0.000 0.212 450 L C 3.238 180.073 176.870 -0.059 0.000 1.075 450 L CA 2.324 57.133 54.840 -0.052 0.000 0.752 450 L CB -1.143 40.887 42.059 -0.048 0.000 0.891 450 L HN 0.422 nan 8.230 nan 0.000 0.432 451 Q N -0.466 119.303 119.800 -0.051 0.000 2.061 451 Q HA -0.258 4.083 4.340 0.001 0.000 0.204 451 Q C 2.055 178.004 176.000 -0.086 0.000 0.984 451 Q CA 2.272 58.043 55.803 -0.053 0.000 0.846 451 Q CB -0.914 27.803 28.738 -0.035 0.000 0.902 451 Q HN 0.579 nan 8.270 nan 0.000 0.421 452 M N -0.350 119.189 119.600 -0.101 0.000 2.229 452 M HA -0.117 4.363 4.480 0.001 0.000 0.264 452 M C 2.512 178.660 176.300 -0.252 0.000 1.063 452 M CA 1.236 56.423 55.300 -0.188 0.000 1.114 452 M CB -0.320 32.195 32.600 -0.141 0.000 1.387 452 M HN 0.628 nan 8.290 nan 0.000 0.420 453 C N -0.065 119.143 119.300 -0.153 0.000 2.489 453 C HA -0.062 4.398 4.460 0.001 0.000 0.279 453 C C 3.005 177.925 174.990 -0.117 0.000 1.266 453 C CA 1.045 59.986 59.018 -0.129 0.000 1.707 453 C CB -1.380 26.314 27.740 -0.077 0.000 2.059 453 C HN 0.558 nan 8.230 nan 0.000 0.481 454 V N 1.230 121.089 119.914 -0.091 0.000 2.392 454 V HA -0.173 3.947 4.120 0.001 0.000 0.249 454 V C 2.437 178.484 176.094 -0.078 0.000 1.059 454 V CA 3.498 65.759 62.300 -0.066 0.000 1.051 454 V CB -1.343 30.451 31.823 -0.048 0.000 0.658 454 V HN 0.621 nan 8.190 nan 0.000 0.455 455 E N 0.364 120.490 120.200 -0.123 0.000 2.017 455 E HA -0.045 4.305 4.350 0.001 0.000 0.193 455 E C 2.436 178.931 176.600 -0.176 0.000 0.997 455 E CA 2.385 58.701 56.400 -0.140 0.000 0.804 455 E CB -1.094 28.489 29.700 -0.196 0.000 0.757 455 E HN 1.353 nan 8.360 nan 0.000 0.448 456 A N 0.584 123.200 122.820 -0.339 0.000 2.015 456 A HA 0.323 4.644 4.320 0.001 0.000 0.219 456 A C 2.726 180.268 177.584 -0.069 0.000 1.163 456 A CA 2.171 54.050 52.037 -0.263 0.000 0.646 456 A CB -0.523 18.252 19.000 -0.375 0.000 0.806 456 A HN 0.926 nan 8.150 nan 0.000 0.448 457 A N -0.138 122.642 122.820 -0.066 0.000 1.872 457 A HA 0.264 4.584 4.320 0.001 0.000 0.214 457 A C 2.485 180.070 177.584 0.002 0.000 1.187 457 A CA 1.748 53.775 52.037 -0.018 0.000 0.614 457 A CB -0.944 18.045 19.000 -0.017 0.000 0.826 457 A HN 0.948 nan 8.150 nan 0.000 0.442 458 A N -0.074 122.744 122.820 -0.005 0.000 1.898 458 A HA -0.099 4.221 4.320 0.001 0.000 0.216 458 A C 1.959 179.557 177.584 0.024 0.000 1.181 458 A CA 2.104 54.147 52.037 0.011 0.000 0.620 458 A CB -0.470 18.534 19.000 0.006 0.000 0.819 458 A HN 0.542 nan 8.150 nan 0.000 0.442 459 E N 0.898 121.118 120.200 0.033 0.000 2.058 459 E HA -0.138 4.213 4.350 0.001 0.000 0.194 459 E C 1.953 178.588 176.600 0.059 0.000 0.997 459 E CA 1.995 58.434 56.400 0.064 0.000 0.801 459 E CB -0.727 29.049 29.700 0.127 0.000 0.746 459 E HN 0.446 nan 8.360 nan 0.000 0.450 460 A N 1.228 124.080 122.820 0.054 0.000 1.940 460 A HA -0.248 4.072 4.320 0.001 0.000 0.221 460 A C 2.748 180.355 177.584 0.039 0.000 1.190 460 A CA 3.264 55.331 52.037 0.049 0.000 0.647 460 A CB -1.583 17.442 19.000 0.042 0.000 0.821 460 A HN 0.528 nan 8.150 nan 0.000 0.457 461 V N -1.107 118.826 119.914 0.033 0.000 2.307 461 V HA -0.044 4.076 4.120 0.001 0.000 0.245 461 V C 2.725 178.835 176.094 0.027 0.000 1.045 461 V CA 3.593 65.910 62.300 0.028 0.000 1.024 461 V CB -1.565 30.272 31.823 0.024 0.000 0.651 461 V HN 0.661 nan 8.190 nan 0.000 0.449 462 K N -0.050 120.367 120.400 0.029 0.000 2.360 462 K HA 0.363 4.683 4.320 0.001 0.000 0.201 462 K C 1.825 178.442 176.600 0.028 0.000 1.046 462 K CA 1.914 58.217 56.287 0.028 0.000 0.945 462 K CB -1.520 30.998 32.500 0.031 0.000 0.750 462 K HN 1.558 nan 8.250 nan 0.000 0.464 463 L N -0.627 120.616 121.223 0.032 0.000 2.700 463 L HA 0.522 4.862 4.340 0.001 0.000 0.234 463 L C 1.151 178.036 176.870 0.025 0.000 1.156 463 L CA 1.020 55.877 54.840 0.029 0.000 0.946 463 L CB -2.199 39.882 42.059 0.037 0.000 1.216 463 L HN 1.138 nan 8.230 nan 0.000 0.493 464 N N -1.320 117.394 118.700 0.024 0.000 2.642 464 N HA -0.110 4.631 4.740 0.001 0.000 0.269 464 N C -0.083 175.441 175.510 0.024 0.000 1.073 464 N CA 0.987 54.050 53.050 0.022 0.000 0.748 464 N CB -2.336 36.162 38.487 0.018 0.000 0.894 464 N HN 1.183 nan 8.380 nan 0.000 0.548 465 C N -0.002 119.315 119.300 0.028 0.000 2.505 465 C HA 0.883 5.344 4.460 0.001 0.000 0.342 465 C C 0.833 175.844 174.990 0.035 0.000 1.121 465 C CA -0.361 58.676 59.018 0.032 0.000 1.306 465 C CB 0.767 28.528 27.740 0.035 0.000 1.897 465 C HN 1.254 nan 8.230 nan 0.000 0.446 466 R N 3.129 123.649 120.500 0.035 0.000 2.288 466 R HA 0.606 4.947 4.340 0.001 0.000 0.330 466 R C -0.487 175.841 176.300 0.047 0.000 1.069 466 R CA 0.218 56.341 56.100 0.038 0.000 0.941 466 R CB -0.170 30.151 30.300 0.035 0.000 0.998 466 R HN 0.816 nan 8.270 nan 0.000 0.452 467 I N 4.388 124.989 120.570 0.052 0.000 2.301 467 I HA 0.089 4.259 4.170 0.001 0.000 0.292 467 I C 1.066 177.231 176.117 0.079 0.000 1.046 467 I CA -0.176 61.162 61.300 0.063 0.000 1.282 467 I CB 1.390 39.425 38.000 0.059 0.000 1.409 467 I HN 0.663 nan 8.210 nan 0.000 0.484 468 L N 5.985 127.264 121.223 0.093 0.000 2.156 468 L HA 0.146 4.486 4.340 0.001 0.000 0.208 468 L C 1.165 178.149 176.870 0.189 0.000 1.095 468 L CA 0.504 55.416 54.840 0.120 0.000 0.770 468 L CB -0.306 41.815 42.059 0.104 0.000 0.914 468 L HN 0.812 nan 8.230 nan 0.000 0.439 469 G N -1.523 107.401 108.800 0.207 0.000 2.427 469 G HA2 0.441 4.402 3.960 0.001 0.000 0.306 469 G HA3 0.441 4.402 3.960 0.001 0.000 0.306 469 G C -1.953 173.091 174.900 0.240 0.000 1.280 469 G CA -0.490 44.785 45.100 0.293 0.000 0.837 469 G HN -0.318 nan 8.290 nan 0.000 0.482 470 V N 0.158 120.238 119.914 0.278 0.000 2.540 470 V HA 0.818 4.939 4.120 0.001 0.000 0.302 470 V C 0.616 176.888 176.094 0.297 0.000 1.035 470 V CA 0.096 62.515 62.300 0.198 0.000 0.873 470 V CB 1.435 33.312 31.823 0.090 0.000 0.992 470 V HN 1.317 nan 8.190 nan 0.000 0.428 471 G N 3.920 112.848 108.800 0.214 0.000 2.448 471 G HA2 0.823 4.783 3.960 0.001 0.000 0.324 471 G HA3 0.823 4.783 3.960 0.001 0.000 0.324 471 G C -1.164 173.818 174.900 0.137 0.000 1.203 471 G CA -0.562 44.664 45.100 0.210 0.000 0.954 471 G HN 0.607 nan 8.290 nan 0.000 0.480 472 I N 1.500 122.147 120.570 0.129 0.000 2.529 472 I HA 0.220 4.391 4.170 0.001 0.000 0.284 472 I C 0.114 176.278 176.117 0.078 0.000 1.088 472 I CA -0.618 60.733 61.300 0.085 0.000 1.062 472 I CB 1.995 40.033 38.000 0.063 0.000 1.218 472 I HN 0.506 nan 8.210 nan 0.000 0.442 473 S N 4.391 120.132 115.700 0.068 0.000 2.632 473 S HA 0.775 5.245 4.470 0.001 0.000 0.271 473 S C -0.077 174.552 174.600 0.049 0.000 1.260 473 S CA 0.034 58.271 58.200 0.062 0.000 1.010 473 S CB 1.293 64.529 63.200 0.060 0.000 0.965 473 S HN 0.778 nan 8.310 nan 0.000 0.534 500 L N -0.120 121.075 121.223 -0.046 0.000 2.179 500 L HA 0.257 4.597 4.340 0.001 0.000 0.208 500 L C 2.880 179.716 176.870 -0.056 0.000 1.096 500 L CA 3.076 57.890 54.840 -0.044 0.000 0.779 500 L CB -0.667 41.372 42.059 -0.032 0.000 0.922 500 L HN 0.534 nan 8.230 nan 0.000 0.443 501 R N -0.602 119.856 120.500 -0.069 0.000 2.083 501 R HA -0.142 4.198 4.340 0.001 0.000 0.237 501 R C 2.188 178.432 176.300 -0.093 0.000 1.137 501 R CA 2.549 58.594 56.100 -0.092 0.000 0.951 501 R CB -2.305 27.925 30.300 -0.117 0.000 0.851 501 R HN 0.590 nan 8.270 nan 0.000 0.434 502 T N 1.475 115.981 114.554 -0.081 0.000 2.565 502 T HA -0.189 4.161 4.350 0.001 0.000 0.265 502 T C 0.630 175.282 174.700 -0.079 0.000 1.082 502 T CA 2.444 64.498 62.100 -0.076 0.000 1.173 502 T CB -1.309 67.523 68.868 -0.060 0.000 0.864 502 T HN 0.492 nan 8.240 nan 0.000 0.425 503 P HA 0.028 nan 4.420 nan 0.000 0.216 503 P C 1.710 178.954 177.300 -0.094 0.000 1.153 503 P CA 0.762 63.817 63.100 -0.075 0.000 0.844 503 P CB -0.190 31.475 31.700 -0.059 0.000 0.787 504 L N -0.098 121.073 121.223 -0.086 0.000 1.994 504 L HA -0.183 4.157 4.340 0.001 0.000 0.208 504 L C 3.150 179.950 176.870 -0.116 0.000 1.071 504 L CA 2.214 57.000 54.840 -0.090 0.000 0.745 504 L CB -1.729 40.289 42.059 -0.068 0.000 0.892 504 L HN 0.004 nan 8.230 nan 0.000 0.431 505 S N 0.029 115.658 115.700 -0.117 0.000 2.392 505 S HA -0.278 4.192 4.470 0.001 0.000 0.232 505 S C 1.670 176.176 174.600 -0.157 0.000 1.041 505 S CA 2.411 60.534 58.200 -0.128 0.000 1.026 505 S CB -0.476 62.648 63.200 -0.128 0.000 0.845 505 S HN 0.401 nan 8.310 nan 0.000 0.465 506 D N -0.537 119.753 120.400 -0.183 0.000 2.301 506 D HA 0.103 4.743 4.640 0.001 0.000 0.206 506 D C 2.105 178.099 176.300 -0.510 0.000 0.979 506 D CA 1.058 54.901 54.000 -0.262 0.000 0.874 506 D CB -0.174 40.542 40.800 -0.139 0.000 0.968 506 D HN 0.425 nan 8.370 nan 0.000 0.510 507 T N 0.534 114.882 114.554 -0.344 0.000 2.698 507 T HA 0.009 4.360 4.350 0.001 0.000 0.260 507 T C 1.935 176.407 174.700 -0.381 0.000 1.044 507 T CA 0.680 62.593 62.100 -0.311 0.000 1.149 507 T CB -0.201 68.573 68.868 -0.157 0.000 0.864 507 T HN 0.094 nan 8.240 nan 0.000 0.419 508 L N 0.245 121.317 121.223 -0.253 0.000 2.492 508 L HA 0.139 4.479 4.340 0.001 0.000 0.223 508 L C 0.266 177.116 176.870 -0.034 0.000 1.132 508 L CA 0.262 55.036 54.840 -0.111 0.000 0.850 508 L CB -0.661 41.364 42.059 -0.057 0.000 0.966 508 L HN 0.461 nan 8.230 nan 0.000 0.454 509 H N -0.273 118.783 119.070 -0.024 0.000 2.713 509 H HA -0.133 4.424 4.556 0.001 0.000 0.311 509 H C -0.078 175.236 175.328 -0.022 0.000 1.175 509 H CA 0.537 56.571 56.048 -0.024 0.000 1.143 509 H CB -1.836 27.916 29.762 -0.016 0.000 1.434 509 H HN 0.320 nan 8.280 nan 0.000 0.418 510 L N 0.444 121.681 121.223 0.024 0.000 2.256 510 L HA 0.562 4.903 4.340 0.001 0.000 0.261 510 L C -1.820 175.012 176.870 -0.064 0.000 1.022 510 L CA -1.892 52.956 54.840 0.012 0.000 0.828 510 L CB 2.025 44.101 42.059 0.029 0.000 1.374 510 L HN -0.096 nan 8.230 nan 0.000 0.436 511 P HA 0.276 nan 4.420 nan 0.000 0.288 511 P C -1.229 175.821 177.300 -0.417 0.000 1.267 511 P CA -0.351 62.537 63.100 -0.353 0.000 0.815 511 P CB 1.906 33.304 31.700 -0.504 0.000 0.989 512 V N 3.658 123.267 119.914 -0.508 0.000 2.495 512 V HA 0.415 4.535 4.120 0.001 0.000 0.298 512 V C -0.239 175.587 176.094 -0.447 0.000 1.031 512 V CA -0.447 61.674 62.300 -0.299 0.000 0.871 512 V CB 1.821 33.545 31.823 -0.165 0.000 0.988 512 V HN 0.598 nan 8.190 nan 0.000 0.432 513 W N 3.190 124.489 121.300 -0.002 0.000 2.706 513 W HA 0.829 5.489 4.660 0.001 0.000 0.346 513 W C -1.028 175.490 176.519 -0.002 0.000 1.071 513 W CA -0.557 56.787 57.345 -0.001 0.000 1.206 513 W CB 2.247 31.716 29.460 0.015 0.000 1.413 513 W HN 0.299 nan 8.180 nan 0.000 0.542 514 V N 1.695 121.737 119.914 0.213 0.000 3.012 514 V HA 0.491 4.612 4.120 0.001 0.000 0.307 514 V C -0.857 175.300 176.094 0.105 0.000 1.166 514 V CA -0.636 61.733 62.300 0.114 0.000 0.974 514 V CB 2.485 34.329 31.823 0.035 0.000 1.040 514 V HN 0.495 nan 8.190 nan 0.000 0.428 515 D N 0.829 121.284 120.400 0.092 0.000 2.710 515 D HA 0.273 4.913 4.640 0.001 0.000 0.276 515 D C -1.260 175.088 176.300 0.080 0.000 1.267 515 D CA -0.468 53.592 54.000 0.099 0.000 0.772 515 D CB 1.973 42.859 40.800 0.142 0.000 1.299 515 D HN 0.786 nan 8.370 nan 0.000 0.421 516 N N -0.563 118.187 118.700 0.083 0.000 2.467 516 N HA 0.163 4.904 4.740 0.001 0.000 0.262 516 N C 0.690 176.236 175.510 0.060 0.000 1.234 516 N CA -0.023 53.067 53.050 0.066 0.000 0.952 516 N CB 0.724 39.251 38.487 0.067 0.000 1.158 516 N HN 0.306 nan 8.380 nan 0.000 0.463 517 D N 0.131 120.561 120.400 0.051 0.000 2.126 517 D HA -0.218 4.423 4.640 0.001 0.000 0.190 517 D C 1.849 178.174 176.300 0.042 0.000 1.001 517 D CA 1.956 55.984 54.000 0.047 0.000 0.841 517 D CB -1.008 39.816 40.800 0.040 0.000 0.949 517 D HN 0.678 nan 8.370 nan 0.000 0.446 518 G N 0.099 108.920 108.800 0.034 0.000 2.446 518 G HA2 -0.346 3.614 3.960 0.001 0.000 0.217 518 G HA3 -0.346 3.614 3.960 0.001 0.000 0.217 518 G C 1.691 176.599 174.900 0.012 0.000 1.168 518 G CA 0.991 46.103 45.100 0.020 0.000 0.771 518 G HN 0.188 nan 8.290 nan 0.000 0.551 519 N N 0.096 118.808 118.700 0.019 0.000 2.120 519 N HA -0.098 4.642 4.740 0.001 0.000 0.188 519 N C 2.133 177.658 175.510 0.025 0.000 1.024 519 N CA 1.273 54.326 53.050 0.006 0.000 0.852 519 N CB -0.769 37.741 38.487 0.039 0.000 1.003 519 N HN 0.327 nan 8.380 nan 0.000 0.424 520 C N 0.532 119.862 119.300 0.051 0.000 2.422 520 C HA 0.080 4.540 4.460 0.001 0.000 0.279 520 C C 2.765 177.798 174.990 0.072 0.000 1.305 520 C CA 0.327 59.384 59.018 0.065 0.000 1.757 520 C CB -1.356 26.427 27.740 0.072 0.000 1.962 520 C HN 0.463 nan 8.230 nan 0.000 0.499 521 A N 0.910 123.767 122.820 0.061 0.000 1.877 521 A HA 0.023 4.344 4.320 0.001 0.000 0.216 521 A C 2.394 180.035 177.584 0.095 0.000 1.186 521 A CA 2.181 54.263 52.037 0.074 0.000 0.620 521 A CB -0.941 18.093 19.000 0.057 0.000 0.822 521 A HN 0.562 nan 8.150 nan 0.000 0.443 522 A N -0.244 122.609 122.820 0.055 0.000 1.877 522 A HA -0.035 4.286 4.320 0.001 0.000 0.216 522 A C 2.175 179.833 177.584 0.122 0.000 1.186 522 A CA 1.482 53.546 52.037 0.045 0.000 0.620 522 A CB -0.675 18.240 19.000 -0.141 0.000 0.822 522 A HN 0.471 nan 8.150 nan 0.000 0.443 523 L N -0.729 120.535 121.223 0.069 0.000 2.079 523 L HA -0.238 4.103 4.340 0.001 0.000 0.210 523 L C 3.108 180.038 176.870 0.100 0.000 1.081 523 L CA 1.091 55.973 54.840 0.070 0.000 0.752 523 L CB -0.663 41.421 42.059 0.042 0.000 0.896 523 L HN 0.470 nan 8.230 nan 0.000 0.433 524 A N -0.234 122.672 122.820 0.143 0.000 1.877 524 A HA -0.195 4.125 4.320 0.001 0.000 0.216 524 A C 2.222 179.929 177.584 0.205 0.000 1.186 524 A CA 1.531 53.698 52.037 0.217 0.000 0.620 524 A CB -0.342 18.773 19.000 0.191 0.000 0.822 524 A HN 0.356 nan 8.150 nan 0.000 0.443 525 E N -0.458 119.858 120.200 0.193 0.000 2.072 525 E HA -0.199 4.152 4.350 0.001 0.000 0.191 525 E C 2.162 178.813 176.600 0.085 0.000 0.985 525 E CA 1.354 57.846 56.400 0.154 0.000 0.801 525 E CB -0.383 29.449 29.700 0.221 0.000 0.750 525 E HN 0.742 nan 8.360 nan 0.000 0.452 526 R N 1.555 122.183 120.500 0.213 0.000 2.080 526 R HA -0.150 4.191 4.340 0.001 0.000 0.236 526 R C 2.307 178.569 176.300 -0.063 0.000 1.137 526 R CA 2.110 58.291 56.100 0.135 0.000 0.943 526 R CB -0.126 30.323 30.300 0.249 0.000 0.846 526 R HN -0.013 nan 8.270 nan 0.000 0.431 527 K N -1.384 118.906 120.400 -0.183 0.000 2.116 527 K HA -0.047 4.274 4.320 0.001 0.000 0.203 527 K C 1.004 177.219 176.600 -0.641 0.000 1.052 527 K CA 1.328 57.305 56.287 -0.517 0.000 0.952 527 K CB 0.145 32.143 32.500 -0.836 0.000 0.729 527 K HN 0.232 nan 8.250 nan 0.000 0.446 528 F N -0.998 118.955 119.950 0.005 0.000 2.711 528 F HA 0.339 4.866 4.527 0.001 0.000 0.296 528 F C 1.423 177.213 175.800 -0.016 0.000 1.096 528 F CA -0.155 57.842 58.000 -0.005 0.000 1.280 528 F CB 0.001 39.002 39.000 0.002 0.000 1.060 528 F HN 0.026 nan 8.300 nan 0.000 0.608 529 G N -0.297 108.587 108.800 0.139 0.000 2.829 529 G HA2 0.173 4.133 3.960 0.001 0.000 0.173 529 G HA3 0.173 4.133 3.960 0.001 0.000 0.173 529 G C 0.484 175.362 174.900 -0.037 0.000 1.476 529 G CA -0.215 44.921 45.100 0.060 0.000 1.072 529 G HN 0.157 nan 8.290 nan 0.000 0.577 530 Q N -0.200 119.546 119.800 -0.090 0.000 2.403 530 Q HA 0.161 4.501 4.340 0.001 0.000 0.203 530 Q C 2.080 177.859 176.000 -0.368 0.000 0.932 530 Q CA 0.368 56.071 55.803 -0.167 0.000 0.945 530 Q CB 0.569 29.235 28.738 -0.121 0.000 1.045 530 Q HN 0.525 nan 8.270 nan 0.000 0.511 531 G N 0.751 109.238 108.800 -0.523 0.000 2.603 531 G HA2 -0.063 3.897 3.960 0.001 0.000 0.214 531 G HA3 -0.063 3.897 3.960 0.001 0.000 0.214 531 G C 0.214 174.848 174.900 -0.442 0.000 1.140 531 G CA -0.362 44.111 45.100 -1.044 0.000 0.800 531 G HN 0.107 nan 8.290 nan 0.000 0.533 532 K N 0.758 121.023 120.400 -0.224 0.000 2.427 532 K HA 0.062 4.382 4.320 0.001 0.000 0.262 532 K C 1.426 177.969 176.600 -0.095 0.000 1.094 532 K CA 0.740 56.953 56.287 -0.123 0.000 1.184 532 K CB -0.167 32.277 32.500 -0.094 0.000 0.796 532 K HN 0.375 nan 8.250 nan 0.000 0.491 533 G N 2.479 111.258 108.800 -0.035 0.000 2.253 533 G HA2 -0.297 3.663 3.960 0.001 0.000 0.251 533 G HA3 -0.297 3.663 3.960 0.001 0.000 0.251 533 G C 0.184 175.148 174.900 0.106 0.000 0.998 533 G CA -0.170 44.936 45.100 0.009 0.000 0.621 533 G HN 0.485 nan 8.290 nan 0.000 0.524 534 L N 1.323 122.583 121.223 0.062 0.000 2.367 534 L HA 0.330 4.670 4.340 0.001 0.000 0.275 534 L C 1.818 178.765 176.870 0.129 0.000 1.129 534 L CA -0.233 54.653 54.840 0.076 0.000 0.839 534 L CB 1.031 43.066 42.059 -0.040 0.000 1.133 534 L HN 0.204 nan 8.230 nan 0.000 0.453 535 E N 1.308 121.429 120.200 -0.132 0.000 2.015 535 E HA -0.135 4.215 4.350 0.001 0.000 0.191 535 E C 0.640 177.052 176.600 -0.313 0.000 0.991 535 E CA 1.100 57.094 56.400 -0.676 0.000 0.802 535 E CB -0.085 29.264 29.700 -0.584 0.000 0.759 535 E HN 0.645 nan 8.360 nan 0.000 0.447 536 N N 0.234 118.865 118.700 -0.116 0.000 2.518 536 N HA 0.329 5.069 4.740 0.001 0.000 0.254 536 N C -1.348 174.249 175.510 0.145 0.000 0.979 536 N CA -0.582 52.452 53.050 -0.027 0.000 0.930 536 N CB 0.529 38.999 38.487 -0.028 0.000 1.152 536 N HN 0.229 nan 8.380 nan 0.000 0.505 537 F N 1.187 121.115 119.950 -0.037 0.000 2.668 537 F HA 0.750 5.278 4.527 0.000 0.000 0.309 537 F C -1.743 174.049 175.800 -0.014 0.000 1.117 537 F CA -0.883 57.104 58.000 -0.022 0.000 0.951 537 F CB 0.880 39.866 39.000 -0.023 0.000 1.323 537 F HN -0.059 nan 8.300 nan 0.000 0.451 538 V N 1.058 120.977 119.914 0.009 0.000 2.680 538 V HA 0.716 4.836 4.120 0.001 0.000 0.309 538 V C -0.739 175.378 176.094 0.039 0.000 1.052 538 V CA -0.623 61.618 62.300 -0.097 0.000 0.908 538 V CB 1.921 33.721 31.823 -0.038 0.000 1.001 538 V HN 0.947 nan 8.190 nan 0.000 0.431 539 T N 5.141 119.678 114.554 -0.028 0.000 2.841 539 T HA 0.611 4.961 4.350 0.001 0.000 0.285 539 T C -1.047 173.661 174.700 0.012 0.000 0.991 539 T CA -0.263 61.871 62.100 0.057 0.000 0.966 539 T CB 1.411 70.335 68.868 0.093 0.000 0.962 539 T HN 0.407 nan 8.240 nan 0.000 0.438 540 L N 4.717 125.954 121.223 0.023 0.000 2.319 540 L HA 0.600 4.941 4.340 0.001 0.000 0.281 540 L C -0.799 176.079 176.870 0.014 0.000 1.005 540 L CA -0.685 54.155 54.840 0.000 0.000 0.828 540 L CB 0.783 42.833 42.059 -0.015 0.000 1.227 540 L HN 0.651 nan 8.230 nan 0.000 0.415 541 I N 4.488 125.063 120.570 0.009 0.000 2.379 541 I HA 0.198 4.368 4.170 0.001 0.000 0.290 541 I C 0.105 176.234 176.117 0.020 0.000 1.063 541 I CA -0.128 61.186 61.300 0.023 0.000 1.351 541 I CB 0.795 38.807 38.000 0.020 0.000 1.410 541 I HN 0.665 nan 8.210 nan 0.000 0.505 542 T N 2.427 117.011 114.554 0.049 0.000 3.053 542 T HA 0.696 5.046 4.350 0.001 0.000 0.363 542 T C 0.108 174.873 174.700 0.107 0.000 1.239 542 T CA -0.653 61.494 62.100 0.078 0.000 1.071 542 T CB 1.270 70.213 68.868 0.126 0.000 1.089 542 T HN 0.774 nan 8.240 nan 0.000 0.527 543 G N 1.556 110.404 108.800 0.080 0.000 3.198 543 G HA2 0.401 4.361 3.960 0.001 0.000 0.166 543 G HA3 0.401 4.361 3.960 0.001 0.000 0.166 543 G C 0.768 175.705 174.900 0.061 0.000 1.134 543 G CA -0.133 45.010 45.100 0.072 0.000 0.941 543 G HN 0.341 nan 8.290 nan 0.000 0.639 544 T N 0.435 115.015 114.554 0.042 0.000 2.759 544 T HA 0.160 4.510 4.350 0.001 0.000 0.269 544 T C 1.095 175.813 174.700 0.030 0.000 1.042 544 T CA 1.625 63.746 62.100 0.034 0.000 1.140 544 T CB -0.393 68.491 68.868 0.027 0.000 0.864 544 T HN 0.805 nan 8.240 nan 0.000 0.455 545 G N -0.444 108.370 108.800 0.023 0.000 2.569 545 G HA2 0.687 4.647 3.960 0.001 0.000 0.300 545 G HA3 0.687 4.647 3.960 0.001 0.000 0.300 545 G C -1.271 173.623 174.900 -0.009 0.000 1.269 545 G CA -0.902 44.200 45.100 0.004 0.000 0.959 545 G HN 0.289 nan 8.290 nan 0.000 0.478 546 I N 0.283 120.823 120.570 -0.050 0.000 2.460 546 I HA 0.761 4.932 4.170 0.001 0.000 0.298 546 I C 0.705 176.766 176.117 -0.094 0.000 0.989 546 I CA -0.156 61.103 61.300 -0.067 0.000 1.173 546 I CB 2.206 40.150 38.000 -0.092 0.000 1.338 546 I HN 0.802 nan 8.210 nan 0.000 0.456 547 G N 2.584 111.346 108.800 -0.063 0.000 2.430 547 G HA2 0.704 4.664 3.960 0.001 0.000 0.300 547 G HA3 0.704 4.664 3.960 0.001 0.000 0.300 547 G C -1.128 173.754 174.900 -0.031 0.000 1.330 547 G CA -0.009 45.060 45.100 -0.052 0.000 0.813 547 G HN 0.975 nan 8.290 nan 0.000 0.487 548 G N -2.200 106.587 108.800 -0.022 0.000 2.335 548 G HA2 0.814 4.774 3.960 0.001 0.000 0.291 548 G HA3 0.814 4.774 3.960 0.001 0.000 0.291 548 G C -0.539 174.340 174.900 -0.036 0.000 1.261 548 G CA 0.483 45.568 45.100 -0.024 0.000 0.871 548 G HN 2.016 nan 8.290 nan 0.000 0.491 549 G N -1.175 107.585 108.800 -0.066 0.000 2.704 549 G HA2 0.653 4.614 3.960 0.001 0.000 0.293 549 G HA3 0.653 4.614 3.960 0.001 0.000 0.293 549 G C -1.742 173.051 174.900 -0.180 0.000 1.421 549 G CA -0.600 44.435 45.100 -0.109 0.000 0.870 549 G HN 0.689 nan 8.290 nan 0.000 0.492 550 I N 1.369 121.815 120.570 -0.206 0.000 2.465 550 I HA 0.400 4.570 4.170 0.001 0.000 0.291 550 I C -0.634 175.309 176.117 -0.289 0.000 1.014 550 I CA -0.855 60.300 61.300 -0.241 0.000 1.093 550 I CB 2.099 40.009 38.000 -0.150 0.000 1.267 550 I HN 0.140 nan 8.210 nan 0.000 0.431 551 I N 5.469 125.786 120.570 -0.421 0.000 2.377 551 I HA 0.343 4.514 4.170 0.001 0.000 0.293 551 I C -0.610 175.418 176.117 -0.149 0.000 0.987 551 I CA -0.434 60.664 61.300 -0.337 0.000 1.185 551 I CB 1.241 38.911 38.000 -0.551 0.000 1.341 551 I HN 0.610 nan 8.210 nan 0.000 0.455 552 H N 3.941 122.912 119.070 -0.165 0.000 2.759 552 H HA 0.226 4.782 4.556 0.001 0.000 0.354 552 H C -0.308 174.948 175.328 -0.120 0.000 1.074 552 H CA 0.137 56.108 56.048 -0.129 0.000 1.226 552 H CB 1.420 31.122 29.762 -0.101 0.000 1.648 552 H HN 0.396 nan 8.280 nan 0.000 0.529 553 Q N 4.611 123.990 119.800 -0.701 0.000 2.435 553 Q HA -0.226 4.114 4.340 0.001 0.000 0.312 553 Q C 0.287 176.151 176.000 -0.226 0.000 1.333 553 Q CA 1.346 56.859 55.803 -0.484 0.000 0.883 553 Q CB -2.599 25.990 28.738 -0.249 0.000 1.170 553 Q HN 1.081 nan 8.270 nan 0.000 0.443 554 H N -3.360 115.673 119.070 -0.061 0.000 3.366 554 H HA -0.148 4.409 4.556 0.001 0.000 0.233 554 H C 0.193 175.516 175.328 -0.008 0.000 1.102 554 H CA 1.635 57.680 56.048 -0.006 0.000 1.184 554 H CB -0.633 29.122 29.762 -0.010 0.000 1.216 554 H HN 0.675 nan 8.280 nan 0.000 0.317 555 E N 0.237 120.464 120.200 0.045 0.000 2.343 555 E HA 0.466 4.817 4.350 0.001 0.000 0.270 555 E C 0.573 177.148 176.600 -0.041 0.000 0.895 555 E CA -1.002 55.415 56.400 0.028 0.000 0.767 555 E CB 2.240 31.976 29.700 0.060 0.000 1.248 555 E HN 0.052 nan 8.360 nan 0.000 0.440 556 L N 1.574 122.743 121.223 -0.090 0.000 2.467 556 L HA 0.226 4.566 4.340 0.001 0.000 0.270 556 L C 0.425 177.140 176.870 -0.258 0.000 1.205 556 L CA 0.006 54.703 54.840 -0.238 0.000 0.828 556 L CB 0.266 42.079 42.059 -0.411 0.000 1.101 556 L HN 0.334 nan 8.230 nan 0.000 0.479 557 I N 2.874 123.291 120.570 -0.255 0.000 2.304 557 I HA 0.097 4.267 4.170 0.001 0.000 0.291 557 I C 0.813 176.787 176.117 -0.238 0.000 1.018 557 I CA -0.392 60.803 61.300 -0.175 0.000 1.260 557 I CB 0.884 38.815 38.000 -0.115 0.000 1.390 557 I HN 0.631 nan 8.210 nan 0.000 0.475 558 H N 4.826 123.907 119.070 0.018 0.000 2.520 558 H HA 0.228 4.785 4.556 0.001 0.000 0.279 558 H C 1.089 176.419 175.328 0.004 0.000 0.990 558 H CA 0.900 56.984 56.048 0.060 0.000 1.288 558 H CB 0.900 30.751 29.762 0.149 0.000 1.446 558 H HN 0.823 nan 8.280 nan 0.000 0.538 559 G N -0.509 108.311 108.800 0.032 0.000 2.629 559 G HA2 -0.101 3.860 3.960 0.001 0.000 0.686 559 G HA3 -0.101 3.860 3.960 0.001 0.000 0.686 559 G C 0.902 175.695 174.900 -0.178 0.000 1.232 559 G CA 0.201 45.269 45.100 -0.053 0.000 0.803 559 G HN 0.460 nan 8.290 nan 0.000 0.638 560 S N -0.589 115.018 115.700 -0.155 0.000 2.382 560 S HA 0.403 4.873 4.470 0.001 0.000 0.228 560 S C 2.246 176.679 174.600 -0.278 0.000 1.027 560 S CA 2.567 60.650 58.200 -0.196 0.000 0.991 560 S CB -0.174 62.959 63.200 -0.112 0.000 0.823 560 S HN 2.450 nan 8.310 nan 0.000 0.469 561 S N -0.673 114.916 115.700 -0.185 0.000 2.561 561 S HA 0.593 5.064 4.470 0.001 0.000 0.245 561 S C 0.478 175.100 174.600 0.038 0.000 1.001 561 S CA -0.730 57.412 58.200 -0.096 0.000 1.002 561 S CB -0.483 62.717 63.200 -0.001 0.000 0.805 561 S HN 0.481 nan 8.310 nan 0.000 0.458 562 F N -1.042 118.933 119.950 0.041 0.000 3.091 562 F HA -0.235 4.293 4.527 0.001 0.000 0.288 562 F C 0.653 176.493 175.800 0.066 0.000 0.907 562 F CA -0.085 57.953 58.000 0.064 0.000 1.028 562 F CB -2.247 36.776 39.000 0.037 0.000 1.022 562 F HN 0.411 nan 8.300 nan 0.000 0.665 563 C N -0.554 118.838 119.300 0.153 0.000 3.245 563 C HA 0.707 5.167 4.460 0.001 0.000 0.254 563 C C 1.398 176.426 174.990 0.064 0.000 1.931 563 C CA -0.482 58.602 59.018 0.109 0.000 1.726 563 C CB -1.194 26.595 27.740 0.082 0.000 3.348 563 C HN 0.733 nan 8.230 nan 0.000 0.458 564 A N 0.701 123.551 122.820 0.051 0.000 2.366 564 A HA 0.549 4.869 4.320 0.001 0.000 0.250 564 A C 1.354 178.941 177.584 0.006 0.000 1.099 564 A CA 0.842 52.883 52.037 0.008 0.000 0.794 564 A CB -0.256 18.731 19.000 -0.021 0.000 1.056 564 A HN 2.012 nan 8.150 nan 0.000 0.499 565 A N -0.307 122.503 122.820 -0.017 0.000 2.799 565 A HA -0.123 4.197 4.320 0.001 0.000 0.287 565 A C 0.483 178.069 177.584 0.004 0.000 1.484 565 A CA 1.090 53.113 52.037 -0.023 0.000 0.813 565 A CB -1.871 17.099 19.000 -0.050 0.000 1.009 565 A HN 0.715 nan 8.150 nan 0.000 0.545 566 E N -0.099 120.120 120.200 0.033 0.000 2.860 566 E HA 0.184 4.535 4.350 0.001 0.000 0.318 566 E C 1.290 177.917 176.600 0.044 0.000 1.481 566 E CA 0.020 56.465 56.400 0.075 0.000 1.613 566 E CB -0.446 29.333 29.700 0.133 0.000 1.279 566 E HN 0.797 nan 8.360 nan 0.000 0.489 567 L N -0.791 120.424 121.223 -0.013 0.000 2.275 567 L HA -0.093 4.247 4.340 0.001 0.000 0.215 567 L C 2.171 178.984 176.870 -0.095 0.000 1.119 567 L CA 0.971 55.785 54.840 -0.043 0.000 0.790 567 L CB -0.283 41.746 42.059 -0.050 0.000 0.919 567 L HN 0.324 nan 8.230 nan 0.000 0.443 568 G N -1.173 107.514 108.800 -0.189 0.000 2.470 568 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 568 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 568 G C 1.108 175.758 174.900 -0.416 0.000 1.121 568 G CA 0.300 45.196 45.100 -0.341 0.000 0.766 568 G HN 0.462 nan 8.290 nan 0.000 0.553 569 H N -0.218 118.852 119.070 -0.001 0.000 2.524 569 H HA 0.301 4.857 4.556 0.001 0.000 0.299 569 H C 0.397 175.721 175.328 -0.007 0.000 1.074 569 H CA -0.451 55.595 56.048 -0.003 0.000 1.115 569 H CB 0.063 29.820 29.762 -0.008 0.000 1.522 569 H HN 0.189 nan 8.280 nan 0.000 0.543 570 L N 1.839 123.089 121.223 0.045 0.000 2.455 570 L HA 0.039 4.379 4.340 0.001 0.000 0.272 570 L C 0.244 177.138 176.870 0.040 0.000 1.174 570 L CA -0.132 54.723 54.840 0.026 0.000 0.869 570 L CB 0.748 42.801 42.059 -0.009 0.000 1.130 570 L HN -0.102 nan 8.230 nan 0.000 0.474 571 V N 4.324 124.260 119.914 0.036 0.000 2.439 571 V HA 0.190 4.310 4.120 0.001 0.000 0.282 571 V C 0.536 176.656 176.094 0.045 0.000 1.039 571 V CA -0.438 61.891 62.300 0.049 0.000 0.913 571 V CB 1.585 33.420 31.823 0.020 0.000 0.983 571 V HN 0.636 nan 8.190 nan 0.000 0.460 572 V N 0.692 120.652 119.914 0.076 0.000 3.017 572 V HA 0.622 4.743 4.120 0.001 0.000 0.354 572 V C -0.013 176.118 176.094 0.062 0.000 1.389 572 V CA 0.042 62.360 62.300 0.030 0.000 1.163 572 V CB 0.193 31.986 31.823 -0.051 0.000 1.178 572 V HN 0.779 nan 8.190 nan 0.000 0.547 573 S N -0.136 115.634 115.700 0.117 0.000 2.556 573 S HA 0.583 5.053 4.470 0.001 0.000 0.280 573 S C -0.049 174.637 174.600 0.144 0.000 1.141 573 S CA -0.570 57.718 58.200 0.146 0.000 0.883 573 S CB 1.815 65.171 63.200 0.259 0.000 1.103 573 S HN 0.245 nan 8.310 nan 0.000 0.453 574 L N 1.988 123.288 121.223 0.128 0.000 2.492 574 L HA 0.335 4.676 4.340 0.001 0.000 0.223 574 L C 0.116 177.116 176.870 0.217 0.000 1.132 574 L CA 0.578 55.502 54.840 0.139 0.000 0.850 574 L CB -0.083 42.032 42.059 0.093 0.000 0.966 574 L HN 0.574 nan 8.230 nan 0.000 0.454 575 D N -0.090 120.430 120.400 0.201 0.000 3.256 575 D HA 0.180 4.821 4.640 0.001 0.000 0.332 575 D C 0.521 176.891 176.300 0.115 0.000 1.327 575 D CA 0.050 54.117 54.000 0.112 0.000 0.735 575 D CB 0.893 41.711 40.800 0.030 0.000 1.280 575 D HN 0.083 nan 8.370 nan 0.000 0.572 576 G N 1.120 110.063 108.800 0.238 0.000 2.489 576 G HA2 0.404 4.364 3.960 0.001 0.000 0.271 576 G HA3 0.404 4.364 3.960 0.001 0.000 0.271 576 G C -2.171 172.705 174.900 -0.040 0.000 1.427 576 G CA -0.623 44.549 45.100 0.120 0.000 1.057 576 G HN -0.028 nan 8.290 nan 0.000 0.532 577 P HA 0.130 nan 4.420 nan 0.000 0.269 577 P C -0.754 176.496 177.300 -0.084 0.000 1.215 577 P CA -0.259 62.716 63.100 -0.207 0.000 0.780 577 P CB 0.614 32.084 31.700 -0.383 0.000 0.898 578 D N 0.831 121.210 120.400 -0.035 0.000 2.417 578 D HA 0.030 4.671 4.640 0.001 0.000 0.250 578 D C 0.246 176.551 176.300 0.008 0.000 1.166 578 D CA 0.288 54.302 54.000 0.024 0.000 0.881 578 D CB 0.413 41.219 40.800 0.010 0.000 1.164 578 D HN 0.300 nan 8.370 nan 0.000 0.467 579 C N 1.937 121.260 119.300 0.039 0.000 2.382 579 C HA 0.223 4.683 4.460 0.001 0.000 0.363 579 C C 2.094 177.111 174.990 0.044 0.000 1.213 579 C CA -0.293 58.752 59.018 0.044 0.000 2.363 579 C CB 0.524 28.312 27.740 0.081 0.000 2.397 579 C HN 0.704 nan 8.230 nan 0.000 0.573 580 S N 1.086 116.821 115.700 0.059 0.000 2.561 580 S HA -0.110 4.360 4.470 0.001 0.000 0.225 580 S C 1.380 175.997 174.600 0.029 0.000 0.977 580 S CA 0.983 59.210 58.200 0.045 0.000 0.926 580 S CB -0.921 62.312 63.200 0.054 0.000 0.769 580 S HN 1.052 nan 8.310 nan 0.000 0.533 581 C N -0.404 118.905 119.300 0.015 0.000 2.576 581 C HA 0.721 5.182 4.460 0.001 0.000 0.267 581 C C 2.071 177.017 174.990 -0.074 0.000 1.364 581 C CA -0.244 58.719 59.018 -0.092 0.000 1.723 581 C CB -1.188 26.351 27.740 -0.335 0.000 1.778 581 C HN 0.827 nan 8.230 nan 0.000 0.572 582 G N 0.404 109.189 108.800 -0.025 0.000 2.259 582 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 582 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 582 G C 0.420 175.326 174.900 0.009 0.000 1.001 582 G CA 0.407 45.502 45.100 -0.009 0.000 0.627 582 G HN 0.824 nan 8.290 nan 0.000 0.501 583 S N 0.127 115.815 115.700 -0.020 0.000 2.566 583 S HA 0.748 5.218 4.470 0.001 0.000 0.277 583 S C -0.013 174.595 174.600 0.013 0.000 1.150 583 S CA 0.652 58.818 58.200 -0.057 0.000 1.032 583 S CB 0.659 63.768 63.200 -0.151 0.000 1.157 583 S HN 1.390 nan 8.310 nan 0.000 0.507 584 H N -3.255 115.819 119.070 0.005 0.000 2.996 584 H HA 0.640 5.197 4.556 0.001 0.000 0.368 584 H C 0.269 175.607 175.328 0.016 0.000 1.185 584 H CA -0.367 55.676 56.048 -0.009 0.000 1.160 584 H CB 0.967 30.718 29.762 -0.019 0.000 1.820 584 H HN 0.931 nan 8.280 nan 0.000 0.547 585 G N -0.157 108.702 108.800 0.098 0.000 2.232 585 G HA2 -0.302 3.659 3.960 0.001 0.000 0.226 585 G HA3 -0.302 3.659 3.960 0.001 0.000 0.226 585 G C 0.265 175.295 174.900 0.218 0.000 0.996 585 G CA -0.234 44.972 45.100 0.177 0.000 0.626 585 G HN 0.908 nan 8.290 nan 0.000 0.509 586 C N 1.924 121.293 119.300 0.115 0.000 2.597 586 C HA 0.332 4.793 4.460 0.001 0.000 0.412 586 C C 2.710 177.813 174.990 0.189 0.000 1.348 586 C CA 0.366 59.463 59.018 0.132 0.000 1.769 586 C CB -0.739 27.088 27.740 0.145 0.000 2.641 586 C HN 0.661 nan 8.230 nan 0.000 0.612 587 I N 0.546 121.197 120.570 0.134 0.000 2.423 587 I HA -0.183 3.987 4.170 0.001 0.000 0.254 587 I C 2.191 178.355 176.117 0.079 0.000 1.151 587 I CA 1.998 63.373 61.300 0.126 0.000 1.421 587 I CB -0.614 37.380 38.000 -0.011 0.000 1.079 587 I HN 0.873 nan 8.210 nan 0.000 0.431 588 E N 2.062 122.257 120.200 -0.008 0.000 2.110 588 E HA -0.206 4.144 4.350 0.001 0.000 0.193 588 E C 2.248 178.859 176.600 0.018 0.000 0.988 588 E CA 1.370 57.747 56.400 -0.038 0.000 0.804 588 E CB -0.151 29.462 29.700 -0.145 0.000 0.745 588 E HN 0.633 nan 8.360 nan 0.000 0.458 589 A N -0.632 122.200 122.820 0.020 0.000 2.121 589 A HA -0.107 4.213 4.320 0.001 0.000 0.218 589 A C 1.364 178.875 177.584 -0.123 0.000 1.154 589 A CA 1.001 53.003 52.037 -0.058 0.000 0.679 589 A CB -0.414 18.517 19.000 -0.115 0.000 0.795 589 A HN 0.412 nan 8.150 nan 0.000 0.458 590 Y N -1.510 118.803 120.300 0.021 0.000 2.284 590 Y HA 0.335 4.885 4.550 0.000 0.000 0.293 590 Y C 2.576 178.504 175.900 0.046 0.000 1.140 590 Y CA 0.889 59.008 58.100 0.032 0.000 1.153 590 Y CB -0.122 38.349 38.460 0.018 0.000 1.114 590 Y HN 0.206 nan 8.280 nan 0.000 0.521 591 A N -0.345 122.591 122.820 0.192 0.000 2.348 591 A HA 0.200 4.521 4.320 0.001 0.000 0.224 591 A C 0.978 178.647 177.584 0.142 0.000 1.227 591 A CA 0.263 52.370 52.037 0.117 0.000 0.885 591 A CB -0.684 18.183 19.000 -0.222 0.000 0.933 591 A HN 0.281 nan 8.150 nan 0.000 0.506 592 S N -1.095 114.662 115.700 0.093 0.000 2.603 592 S HA 0.431 4.902 4.470 0.001 0.000 0.268 592 S C 1.416 176.075 174.600 0.099 0.000 1.317 592 S CA 0.062 58.311 58.200 0.081 0.000 1.012 592 S CB 1.146 64.366 63.200 0.034 0.000 0.926 592 S HN 0.544 nan 8.310 nan 0.000 0.539 593 G N 1.211 110.061 108.800 0.082 0.000 2.469 593 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 593 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 593 G C 1.312 176.233 174.900 0.036 0.000 1.150 593 G CA 0.974 46.106 45.100 0.054 0.000 0.763 593 G HN 0.594 nan 8.290 nan 0.000 0.561 594 M N 1.083 120.702 119.600 0.032 0.000 2.099 594 M HA 0.067 4.547 4.480 0.001 0.000 0.262 594 M C 3.065 179.378 176.300 0.022 0.000 1.067 594 M CA 1.257 56.569 55.300 0.021 0.000 1.124 594 M CB -1.404 31.208 32.600 0.020 0.000 1.353 594 M HN 0.319 nan 8.290 nan 0.000 0.410 595 A N 0.703 123.542 122.820 0.032 0.000 1.873 595 A HA -0.174 4.146 4.320 0.001 0.000 0.218 595 A C 2.285 179.893 177.584 0.039 0.000 1.193 595 A CA 1.618 53.674 52.037 0.032 0.000 0.629 595 A CB -1.115 17.913 19.000 0.047 0.000 0.826 595 A HN 0.499 nan 8.150 nan 0.000 0.447 596 L N -0.796 120.461 121.223 0.056 0.000 2.131 596 L HA -0.251 4.089 4.340 0.001 0.000 0.210 596 L C 2.892 179.774 176.870 0.021 0.000 1.092 596 L CA 1.802 56.670 54.840 0.047 0.000 0.759 596 L CB -0.622 41.461 42.059 0.039 0.000 0.903 596 L HN 0.662 nan 8.230 nan 0.000 0.435 597 Q N 0.626 120.432 119.800 0.010 0.000 2.046 597 Q HA -0.252 4.088 4.340 0.001 0.000 0.200 597 Q C 2.627 178.622 176.000 -0.008 0.000 0.975 597 Q CA 2.333 58.129 55.803 -0.012 0.000 0.836 597 Q CB 0.011 28.738 28.738 -0.019 0.000 0.896 597 Q HN 0.445 nan 8.270 nan 0.000 0.428 598 R N 1.022 121.523 120.500 0.002 0.000 2.119 598 R HA -0.193 4.147 4.340 0.001 0.000 0.246 598 R C 1.855 178.162 176.300 0.012 0.000 1.146 598 R CA 1.874 57.976 56.100 0.004 0.000 0.962 598 R CB -1.343 28.958 30.300 0.003 0.000 0.863 598 R HN 0.444 nan 8.270 nan 0.000 0.442 599 E N -0.105 120.107 120.200 0.020 0.000 2.107 599 E HA 0.043 4.393 4.350 0.001 0.000 0.191 599 E C 2.459 179.080 176.600 0.034 0.000 0.982 599 E CA 1.204 57.623 56.400 0.031 0.000 0.809 599 E CB -0.496 29.230 29.700 0.044 0.000 0.756 599 E HN 0.638 nan 8.360 nan 0.000 0.459 600 A N 1.902 124.736 122.820 0.024 0.000 1.877 600 A HA -0.218 4.103 4.320 0.001 0.000 0.216 600 A C 2.460 180.067 177.584 0.038 0.000 1.186 600 A CA 2.995 55.045 52.037 0.023 0.000 0.620 600 A CB -0.756 18.236 19.000 -0.014 0.000 0.822 600 A HN 0.308 nan 8.150 nan 0.000 0.443 601 K N 0.217 120.628 120.400 0.017 0.000 2.057 601 K HA -0.073 4.247 4.320 0.001 0.000 0.206 601 K C 2.100 178.742 176.600 0.070 0.000 1.050 601 K CA 1.946 58.262 56.287 0.049 0.000 0.935 601 K CB -0.683 31.825 32.500 0.014 0.000 0.715 601 K HN 0.604 nan 8.250 nan 0.000 0.439 602 K N -0.034 120.392 120.400 0.043 0.000 2.044 602 K HA -0.083 4.237 4.320 0.001 0.000 0.210 602 K C 2.245 178.871 176.600 0.042 0.000 1.049 602 K CA 1.667 57.975 56.287 0.034 0.000 0.927 602 K CB -0.350 32.165 32.500 0.025 0.000 0.713 602 K HN 0.361 nan 8.250 nan 0.000 0.443 603 L N -0.719 120.538 121.223 0.057 0.000 1.976 603 L HA -0.207 4.134 4.340 0.001 0.000 0.209 603 L C 2.591 179.504 176.870 0.072 0.000 1.071 603 L CA 1.737 56.613 54.840 0.060 0.000 0.746 603 L CB -0.607 41.494 42.059 0.070 0.000 0.890 603 L HN 0.363 nan 8.230 nan 0.000 0.432 604 H N -0.002 119.070 119.070 0.004 0.000 2.457 604 H HA -0.189 4.368 4.556 0.002 0.000 0.297 604 H C 1.789 177.115 175.328 -0.002 0.000 1.092 604 H CA 1.556 57.604 56.048 0.001 0.000 1.309 604 H CB -0.020 29.737 29.762 -0.009 0.000 1.382 604 H HN 0.262 nan 8.280 nan 0.000 0.535 605 D N 0.187 120.591 120.400 0.007 0.000 2.264 605 D HA -0.101 4.540 4.640 0.001 0.000 0.208 605 D C 0.764 177.024 176.300 -0.068 0.000 0.966 605 D CA 1.081 55.059 54.000 -0.038 0.000 0.864 605 D CB 0.035 40.839 40.800 0.006 0.000 0.933 605 D HN 0.601 nan 8.370 nan 0.000 0.499 606 E N 0.271 120.438 120.200 -0.056 0.000 2.685 606 E HA 0.055 4.405 4.350 0.001 0.000 0.208 606 E C -0.738 175.825 176.600 -0.062 0.000 0.996 606 E CA -0.158 56.213 56.400 -0.050 0.000 1.054 606 E CB 0.623 30.311 29.700 -0.021 0.000 1.075 606 E HN -0.054 nan 8.360 nan 0.000 0.460 607 D N -0.238 120.090 120.400 -0.119 0.000 2.911 607 D HA -0.218 4.422 4.640 0.001 0.000 0.227 607 D C 0.343 176.621 176.300 -0.037 0.000 1.164 607 D CA 0.701 54.631 54.000 -0.116 0.000 0.782 607 D CB -1.352 39.393 40.800 -0.092 0.000 1.094 607 D HN 0.365 nan 8.370 nan 0.000 0.425 608 L N -0.784 120.435 121.223 -0.007 0.000 2.640 608 L HA 0.181 4.522 4.340 0.001 0.000 0.230 608 L C 1.894 178.795 176.870 0.051 0.000 1.123 608 L CA -0.129 54.724 54.840 0.021 0.000 0.900 608 L CB 0.135 42.206 42.059 0.020 0.000 1.146 608 L HN 0.096 nan 8.230 nan 0.000 0.484 609 L N -0.167 121.110 121.223 0.090 0.000 2.269 609 L HA 0.179 4.519 4.340 0.001 0.000 0.200 609 L C 0.921 177.864 176.870 0.120 0.000 1.069 609 L CA 1.000 55.915 54.840 0.125 0.000 0.804 609 L CB 0.093 42.270 42.059 0.196 0.000 0.987 609 L HN -0.034 nan 8.230 nan 0.000 0.468 610 L N 1.993 123.305 121.223 0.149 0.000 2.597 610 L HA 0.227 4.567 4.340 0.001 0.000 0.271 610 L C -0.008 176.901 176.870 0.065 0.000 1.157 610 L CA -0.005 54.907 54.840 0.119 0.000 0.928 610 L CB -0.457 41.681 42.059 0.132 0.000 1.216 610 L HN 0.116 nan 8.230 nan 0.000 0.481 611 V N 1.984 121.928 119.914 0.051 0.000 2.547 611 V HA 0.609 4.730 4.120 0.001 0.000 0.299 611 V C 0.734 176.842 176.094 0.022 0.000 1.040 611 V CA -0.787 61.531 62.300 0.031 0.000 0.913 611 V CB 1.384 33.222 31.823 0.025 0.000 0.992 611 V HN 0.796 nan 8.190 nan 0.000 0.449 612 E N 3.022 123.232 120.200 0.017 0.000 2.966 612 E HA 0.425 4.776 4.350 0.001 0.000 0.254 612 E C 1.365 177.969 176.600 0.007 0.000 0.923 612 E CA 0.875 57.282 56.400 0.011 0.000 0.960 612 E CB -0.492 29.213 29.700 0.008 0.000 0.901 612 E HN 2.864 nan 8.360 nan 0.000 0.525 613 G N 1.509 110.312 108.800 0.006 0.000 2.141 613 G HA2 -0.106 3.855 3.960 0.001 0.000 0.195 613 G HA3 -0.106 3.855 3.960 0.001 0.000 0.195 613 G C 0.233 175.131 174.900 -0.004 0.000 1.012 613 G CA 0.293 45.393 45.100 -0.001 0.000 0.696 613 G HN 0.760 nan 8.290 nan 0.000 0.508 614 M N -0.544 119.059 119.600 0.004 0.000 2.691 614 M HA 0.773 5.254 4.480 0.001 0.000 0.293 614 M C 0.086 176.397 176.300 0.019 0.000 1.259 614 M CA 0.026 55.328 55.300 0.002 0.000 0.827 614 M CB 2.449 35.055 32.600 0.010 0.000 1.753 614 M HN 0.859 nan 8.290 nan 0.000 0.465 615 S N 0.741 116.455 115.700 0.022 0.000 2.582 615 S HA 0.715 5.186 4.470 0.001 0.000 0.287 615 S C -1.003 173.630 174.600 0.056 0.000 1.146 615 S CA -0.735 57.489 58.200 0.040 0.000 0.941 615 S CB 0.617 63.832 63.200 0.025 0.000 1.115 615 S HN 0.821 nan 8.310 nan 0.000 0.458 616 V N 2.904 122.866 119.914 0.081 0.000 2.472 616 V HA 0.935 5.055 4.120 0.001 0.000 0.290 616 V C -1.737 174.393 176.094 0.060 0.000 1.037 616 V CA -1.692 60.659 62.300 0.084 0.000 0.908 616 V CB 0.365 32.221 31.823 0.055 0.000 0.985 616 V HN 0.718 nan 8.190 nan 0.000 0.454 617 P HA 0.668 nan 4.420 nan 0.000 0.312 617 P C 0.132 177.448 177.300 0.026 0.000 1.308 617 P CA -0.027 63.093 63.100 0.033 0.000 0.743 617 P CB 0.228 31.946 31.700 0.029 0.000 1.364 621 A N 0.430 123.177 122.820 -0.122 0.000 2.330 621 A HA 0.820 5.140 4.320 0.001 0.000 0.327 621 A C 0.666 178.032 177.584 -0.362 0.000 1.155 621 A CA -0.036 51.891 52.037 -0.184 0.000 0.803 621 A CB 0.571 19.504 19.000 -0.112 0.000 1.208 621 A HN 2.032 nan 8.150 nan 0.000 0.477 622 V N 1.027 120.639 119.914 -0.505 0.000 2.788 622 V HA 0.586 4.706 4.120 0.001 0.000 0.307 622 V C 0.612 176.424 176.094 -0.469 0.000 1.069 622 V CA 0.669 62.501 62.300 -0.780 0.000 1.173 622 V CB 0.249 31.722 31.823 -0.583 0.000 0.925 622 V HN 1.451 nan 8.190 nan 0.000 0.492 623 G N 1.710 110.254 108.800 -0.426 0.000 2.911 623 G HA2 0.655 4.615 3.960 0.001 0.000 0.299 623 G HA3 0.655 4.615 3.960 0.001 0.000 0.299 623 G C 0.570 175.482 174.900 0.020 0.000 1.283 623 G CA -0.213 44.822 45.100 -0.108 0.000 0.805 623 G HN 1.188 nan 8.290 nan 0.000 0.548 624 A N -0.475 122.359 122.820 0.023 0.000 1.859 624 A HA -0.029 4.292 4.320 0.001 0.000 0.217 624 A C 2.432 180.020 177.584 0.005 0.000 1.198 624 A CA 2.006 54.044 52.037 0.001 0.000 0.629 624 A CB -0.996 17.991 19.000 -0.021 0.000 0.830 624 A HN 0.559 nan 8.150 nan 0.000 0.446 625 L N -1.376 119.869 121.223 0.036 0.000 2.189 625 L HA -0.257 4.083 4.340 0.001 0.000 0.214 625 L C 2.502 179.350 176.870 -0.036 0.000 1.097 625 L CA 1.632 56.462 54.840 -0.016 0.000 0.764 625 L CB -0.842 41.198 42.059 -0.031 0.000 0.900 625 L HN 0.515 nan 8.230 nan 0.000 0.436 626 H N -1.060 117.972 119.070 -0.064 0.000 2.363 626 H HA -0.126 4.430 4.556 0.000 0.000 0.301 626 H C 1.905 177.208 175.328 -0.043 0.000 1.074 626 H CA 1.087 57.101 56.048 -0.056 0.000 1.354 626 H CB -0.147 29.569 29.762 -0.078 0.000 1.397 626 H HN 0.074 nan 8.280 nan 0.000 0.516 627 L N 0.450 121.723 121.223 0.083 0.000 2.017 627 L HA -0.114 4.227 4.340 0.001 0.000 0.208 627 L C 1.967 178.837 176.870 -0.001 0.000 1.073 627 L CA 1.495 56.356 54.840 0.035 0.000 0.745 627 L CB -0.543 41.525 42.059 0.016 0.000 0.894 627 L HN 0.266 nan 8.230 nan 0.000 0.432 628 I N -1.076 119.464 120.570 -0.050 0.000 2.226 628 I HA -0.314 3.856 4.170 0.001 0.000 0.245 628 I C 2.554 178.651 176.117 -0.032 0.000 1.100 628 I CA 1.469 62.727 61.300 -0.069 0.000 1.374 628 I CB -0.371 37.530 38.000 -0.164 0.000 1.057 628 I HN 0.474 nan 8.210 nan 0.000 0.413 629 Q N 1.191 120.961 119.800 -0.050 0.000 2.020 629 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 629 Q C 2.396 178.382 176.000 -0.023 0.000 0.982 629 Q CA 2.163 57.933 55.803 -0.055 0.000 0.838 629 Q CB -0.165 28.504 28.738 -0.114 0.000 0.899 629 Q HN 0.513 nan 8.270 nan 0.000 0.423 630 A N 0.850 123.667 122.820 -0.005 0.000 1.917 630 A HA -0.246 4.074 4.320 0.001 0.000 0.219 630 A C 2.280 179.874 177.584 0.017 0.000 1.182 630 A CA 2.068 54.115 52.037 0.016 0.000 0.633 630 A CB -1.183 17.841 19.000 0.040 0.000 0.819 630 A HN 0.604 nan 8.150 nan 0.000 0.448 631 A N -0.557 122.274 122.820 0.019 0.000 1.865 631 A HA -0.020 4.300 4.320 0.001 0.000 0.217 631 A C 2.435 180.029 177.584 0.017 0.000 1.191 631 A CA 3.361 55.414 52.037 0.026 0.000 0.623 631 A CB -1.139 17.886 19.000 0.042 0.000 0.826 631 A HN 0.817 nan 8.150 nan 0.000 0.444 632 K N -0.999 119.407 120.400 0.010 0.000 2.044 632 K HA 0.062 4.383 4.320 0.001 0.000 0.210 632 K C 2.262 178.861 176.600 -0.002 0.000 1.049 632 K CA 2.385 58.673 56.287 0.002 0.000 0.927 632 K CB -2.080 30.417 32.500 -0.005 0.000 0.713 632 K HN 1.275 nan 8.250 nan 0.000 0.443 633 L N -0.373 120.849 121.223 -0.003 0.000 2.622 633 L HA 0.506 4.846 4.340 0.001 0.000 0.233 633 L C 2.107 178.979 176.870 0.004 0.000 1.156 633 L CA 1.559 56.397 54.840 -0.002 0.000 0.866 633 L CB -1.600 40.456 42.059 -0.004 0.000 0.980 633 L HN 1.369 nan 8.230 nan 0.000 0.448 634 G N -1.028 107.777 108.800 0.007 0.000 2.138 634 G HA2 -0.196 3.764 3.960 0.001 0.000 0.193 634 G HA3 -0.196 3.764 3.960 0.001 0.000 0.193 634 G C 0.182 175.090 174.900 0.014 0.000 0.998 634 G CA 0.098 45.203 45.100 0.009 0.000 0.668 634 G HN 0.733 nan 8.290 nan 0.000 0.516 635 N N 1.050 119.761 118.700 0.019 0.000 2.405 635 N HA 0.495 5.235 4.740 0.001 0.000 0.260 635 N C 1.588 177.114 175.510 0.026 0.000 1.152 635 N CA 0.724 53.789 53.050 0.025 0.000 0.948 635 N CB 1.060 39.566 38.487 0.031 0.000 1.111 635 N HN 0.476 nan 8.380 nan 0.000 0.485 636 A N 5.463 128.297 122.820 0.024 0.000 1.908 636 A HA -0.163 4.157 4.320 0.001 0.000 0.218 636 A C 2.008 179.610 177.584 0.031 0.000 1.181 636 A CA 1.349 53.401 52.037 0.024 0.000 0.627 636 A CB -0.172 18.840 19.000 0.020 0.000 0.818 636 A HN 0.767 nan 8.150 nan 0.000 0.445 637 K N -0.392 120.027 120.400 0.033 0.000 2.057 637 K HA -0.004 4.316 4.320 0.001 0.000 0.206 637 K C 2.384 179.011 176.600 0.046 0.000 1.050 637 K CA 1.000 57.309 56.287 0.038 0.000 0.935 637 K CB -0.368 32.154 32.500 0.037 0.000 0.715 637 K HN 0.423 nan 8.250 nan 0.000 0.439 638 A N 1.928 124.775 122.820 0.045 0.000 1.873 638 A HA -0.279 4.041 4.320 0.001 0.000 0.218 638 A C 2.151 179.768 177.584 0.056 0.000 1.193 638 A CA 1.656 53.722 52.037 0.049 0.000 0.629 638 A CB -0.668 18.358 19.000 0.043 0.000 0.826 638 A HN 0.327 nan 8.150 nan 0.000 0.447 639 Q N -0.856 118.974 119.800 0.049 0.000 2.096 639 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 639 Q C 2.504 178.540 176.000 0.059 0.000 0.982 639 Q CA 1.836 57.670 55.803 0.052 0.000 0.850 639 Q CB -0.274 28.485 28.738 0.036 0.000 0.901 639 Q HN 0.693 nan 8.270 nan 0.000 0.422 640 S N 0.240 115.972 115.700 0.054 0.000 2.355 640 S HA -0.127 4.343 4.470 0.001 0.000 0.222 640 S C 1.905 176.552 174.600 0.077 0.000 1.031 640 S CA 0.840 59.075 58.200 0.058 0.000 0.993 640 S CB -0.216 63.013 63.200 0.049 0.000 0.859 640 S HN 0.309 nan 8.310 nan 0.000 0.453 641 I N 1.324 121.943 120.570 0.082 0.000 2.118 641 I HA -0.227 3.943 4.170 0.001 0.000 0.241 641 I C 2.282 178.479 176.117 0.133 0.000 1.070 641 I CA 1.376 62.738 61.300 0.103 0.000 1.327 641 I CB -0.431 37.622 38.000 0.087 0.000 1.034 641 I HN 0.328 nan 8.210 nan 0.000 0.405 642 L N 0.048 121.348 121.223 0.128 0.000 2.079 642 L HA -0.233 4.107 4.340 0.001 0.000 0.210 642 L C 2.773 179.761 176.870 0.196 0.000 1.081 642 L CA 1.277 56.226 54.840 0.182 0.000 0.752 642 L CB -0.578 41.589 42.059 0.179 0.000 0.896 642 L HN 0.232 nan 8.230 nan 0.000 0.433 643 R N -0.390 120.186 120.500 0.127 0.000 2.073 643 R HA -0.155 4.185 4.340 0.001 0.000 0.234 643 R C 2.279 178.632 176.300 0.088 0.000 1.134 643 R CA 2.057 58.214 56.100 0.094 0.000 0.952 643 R CB -0.286 30.050 30.300 0.060 0.000 0.850 643 R HN 0.237 nan 8.270 nan 0.000 0.433 644 T N 0.850 115.457 114.554 0.088 0.000 2.684 644 T HA -0.165 4.186 4.350 0.001 0.000 0.267 644 T C 1.813 176.535 174.700 0.037 0.000 1.036 644 T CA 1.481 63.614 62.100 0.054 0.000 1.148 644 T CB -0.424 68.508 68.868 0.107 0.000 0.863 644 T HN 0.481 nan 8.240 nan 0.000 0.436 645 A N 1.502 124.419 122.820 0.162 0.000 1.884 645 A HA -0.054 4.266 4.320 0.001 0.000 0.219 645 A C 2.637 180.304 177.584 0.138 0.000 1.197 645 A CA 2.270 54.437 52.037 0.216 0.000 0.637 645 A CB -1.542 17.668 19.000 0.350 0.000 0.827 645 A HN 0.534 nan 8.150 nan 0.000 0.450 646 G N -1.498 107.470 108.800 0.280 0.000 2.446 646 G HA2 -0.176 3.784 3.960 0.001 0.000 0.217 646 G HA3 -0.176 3.784 3.960 0.001 0.000 0.217 646 G C 1.594 176.508 174.900 0.023 0.000 1.168 646 G CA 1.762 47.008 45.100 0.243 0.000 0.771 646 G HN 0.457 nan 8.290 nan 0.000 0.551 647 T N 1.849 116.400 114.554 -0.005 0.000 2.652 647 T HA -0.072 4.278 4.350 0.001 0.000 0.267 647 T C 2.827 177.438 174.700 -0.149 0.000 1.039 647 T CA 1.858 63.918 62.100 -0.067 0.000 1.153 647 T CB -0.583 68.246 68.868 -0.066 0.000 0.863 647 T HN 0.405 nan 8.240 nan 0.000 0.428 648 A N 1.366 124.032 122.820 -0.257 0.000 1.884 648 A HA -0.125 4.195 4.320 0.001 0.000 0.219 648 A C 2.284 179.730 177.584 -0.230 0.000 1.197 648 A CA 1.827 53.628 52.037 -0.393 0.000 0.637 648 A CB -1.032 17.482 19.000 -0.810 0.000 0.827 648 A HN 0.407 nan 8.150 nan 0.000 0.450 649 L N 0.011 121.108 121.223 -0.210 0.000 2.012 649 L HA -0.051 4.289 4.340 0.001 0.000 0.210 649 L C 2.495 179.270 176.870 -0.158 0.000 1.073 649 L CA 2.461 57.171 54.840 -0.217 0.000 0.748 649 L CB -1.228 40.592 42.059 -0.398 0.000 0.891 649 L HN 0.350 nan 8.230 nan 0.000 0.431 650 G N -0.178 108.546 108.800 -0.127 0.000 2.529 650 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 650 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 650 G C 1.594 176.434 174.900 -0.099 0.000 1.177 650 G CA 1.433 46.478 45.100 -0.091 0.000 0.773 650 G HN 0.464 nan 8.290 nan 0.000 0.573 651 L N 0.852 122.012 121.223 -0.106 0.000 2.083 651 L HA 0.005 4.345 4.340 0.001 0.000 0.209 651 L C 3.210 180.020 176.870 -0.099 0.000 1.083 651 L CA 0.851 55.631 54.840 -0.100 0.000 0.752 651 L CB -0.905 41.097 42.059 -0.095 0.000 0.899 651 L HN 0.349 nan 8.230 nan 0.000 0.433 652 G N 0.150 108.890 108.800 -0.101 0.000 2.514 652 G HA2 -0.252 3.708 3.960 0.001 0.000 0.217 652 G HA3 -0.252 3.708 3.960 0.001 0.000 0.217 652 G C 1.597 176.442 174.900 -0.092 0.000 1.198 652 G CA 1.106 46.155 45.100 -0.086 0.000 0.780 652 G HN 0.184 nan 8.290 nan 0.000 0.565 653 V N 0.429 120.283 119.914 -0.100 0.000 2.392 653 V HA -0.183 3.938 4.120 0.001 0.000 0.249 653 V C 3.078 179.091 176.094 -0.136 0.000 1.059 653 V CA 1.520 63.761 62.300 -0.098 0.000 1.051 653 V CB -0.320 31.453 31.823 -0.084 0.000 0.658 653 V HN 0.257 nan 8.190 nan 0.000 0.455 654 V N 0.530 120.341 119.914 -0.170 0.000 2.332 654 V HA -0.271 3.850 4.120 0.001 0.000 0.248 654 V C 2.347 178.218 176.094 -0.371 0.000 1.055 654 V CA 2.184 64.299 62.300 -0.307 0.000 1.038 654 V CB -0.865 30.803 31.823 -0.258 0.000 0.651 654 V HN 0.578 nan 8.190 nan 0.000 0.450 655 N N 0.138 118.727 118.700 -0.184 0.000 2.104 655 N HA -0.117 4.624 4.740 0.001 0.000 0.190 655 N C 1.749 177.214 175.510 -0.075 0.000 1.024 655 N CA 1.638 54.633 53.050 -0.093 0.000 0.853 655 N CB -0.338 38.123 38.487 -0.043 0.000 1.008 655 N HN 0.454 nan 8.380 nan 0.000 0.424 656 I N 0.902 121.420 120.570 -0.087 0.000 2.252 656 I HA -0.216 3.954 4.170 0.001 0.000 0.245 656 I C 2.077 178.160 176.117 -0.056 0.000 1.102 656 I CA 0.686 61.949 61.300 -0.061 0.000 1.385 656 I CB -0.174 37.791 38.000 -0.060 0.000 1.064 656 I HN 0.066 nan 8.210 nan 0.000 0.414 657 L N -0.214 120.944 121.223 -0.108 0.000 2.017 657 L HA -0.252 4.088 4.340 0.001 0.000 0.208 657 L C 2.355 179.240 176.870 0.026 0.000 1.073 657 L CA 1.723 56.517 54.840 -0.077 0.000 0.745 657 L CB -0.956 41.013 42.059 -0.151 0.000 0.894 657 L HN 0.362 nan 8.230 nan 0.000 0.432 658 H N -1.646 117.417 119.070 -0.013 0.000 2.546 658 H HA -0.048 4.509 4.556 0.001 0.000 0.277 658 H C 1.924 177.242 175.328 -0.018 0.000 1.004 658 H CA 0.780 56.820 56.048 -0.013 0.000 1.231 658 H CB 0.281 30.035 29.762 -0.013 0.000 1.382 658 H HN 0.303 nan 8.280 nan 0.000 0.580 659 T N -0.017 114.586 114.554 0.082 0.000 2.988 659 T HA 0.002 4.352 4.350 0.001 0.000 0.240 659 T C 1.843 176.545 174.700 0.004 0.000 1.014 659 T CA 0.554 62.669 62.100 0.026 0.000 1.155 659 T CB 0.232 69.098 68.868 -0.002 0.000 0.872 659 T HN 0.163 nan 8.240 nan 0.000 0.440 660 M N 0.958 120.559 119.600 0.002 0.000 2.486 660 M HA 0.299 4.779 4.480 0.001 0.000 0.264 660 M C 0.644 176.966 176.300 0.037 0.000 1.125 660 M CA 0.388 55.688 55.300 -0.000 0.000 1.144 660 M CB -1.286 31.308 32.600 -0.009 0.000 1.353 660 M HN 0.231 nan 8.290 nan 0.000 0.466 661 N N 1.579 120.305 118.700 0.042 0.000 2.696 661 N HA -0.091 4.649 4.740 0.001 0.000 0.256 661 N C -2.562 172.978 175.510 0.051 0.000 1.031 661 N CA 0.168 53.248 53.050 0.051 0.000 0.730 661 N CB -0.657 37.862 38.487 0.053 0.000 0.894 661 N HN 0.215 nan 8.380 nan 0.000 0.544 662 P HA 0.167 nan 4.420 nan 0.000 0.276 662 P C 0.443 177.777 177.300 0.057 0.000 1.244 662 P CA -0.228 62.909 63.100 0.061 0.000 0.801 662 P CB 0.831 32.570 31.700 0.064 0.000 1.006 663 S N 0.617 116.356 115.700 0.066 0.000 2.496 663 S HA 0.139 4.609 4.470 0.001 0.000 0.224 663 S C 0.579 175.203 174.600 0.040 0.000 0.996 663 S CA 0.160 58.385 58.200 0.042 0.000 0.927 663 S CB -0.440 62.776 63.200 0.027 0.000 0.774 663 S HN 0.436 nan 8.310 nan 0.000 0.524 664 L N 0.569 121.839 121.223 0.077 0.000 2.549 664 L HA 0.637 4.977 4.340 0.001 0.000 0.259 664 L C -1.831 175.112 176.870 0.122 0.000 0.934 664 L CA -0.593 54.285 54.840 0.064 0.000 0.865 664 L CB 2.222 44.284 42.059 0.006 0.000 1.352 664 L HN -0.051 nan 8.230 nan 0.000 0.410 665 V N 5.837 125.797 119.914 0.076 0.000 2.409 665 V HA 0.527 4.648 4.120 0.001 0.000 0.291 665 V C -0.195 175.943 176.094 0.074 0.000 1.020 665 V CA -0.322 62.026 62.300 0.082 0.000 0.848 665 V CB 1.621 33.461 31.823 0.028 0.000 0.990 665 V HN 0.583 nan 8.190 nan 0.000 0.430 666 I N 6.041 126.681 120.570 0.116 0.000 2.330 666 I HA 0.398 4.568 4.170 0.001 0.000 0.289 666 I C -0.341 175.817 176.117 0.069 0.000 1.001 666 I CA -0.378 60.975 61.300 0.089 0.000 1.193 666 I CB 1.289 39.365 38.000 0.126 0.000 1.345 666 I HN 0.322 nan 8.210 nan 0.000 0.461 667 L N 5.505 126.755 121.223 0.046 0.000 2.305 667 L HA 0.420 4.760 4.340 0.001 0.000 0.281 667 L C 0.313 177.217 176.870 0.056 0.000 1.085 667 L CA -0.026 54.843 54.840 0.047 0.000 0.813 667 L CB 1.396 43.484 42.059 0.048 0.000 1.157 667 L HN 0.607 nan 8.230 nan 0.000 0.436 668 S N 2.187 117.923 115.700 0.060 0.000 2.547 668 S HA 0.914 5.385 4.470 0.001 0.000 0.281 668 S C -0.462 174.175 174.600 0.063 0.000 1.118 668 S CA 0.184 58.420 58.200 0.060 0.000 0.947 668 S CB 1.822 65.059 63.200 0.062 0.000 1.053 668 S HN 1.064 nan 8.310 nan 0.000 0.482 669 G N 1.476 110.313 108.800 0.062 0.000 2.357 669 G HA2 0.019 3.979 3.960 0.001 0.000 0.643 669 G HA3 0.019 3.979 3.960 0.001 0.000 0.643 669 G C 0.420 175.360 174.900 0.067 0.000 1.358 669 G CA -0.047 45.091 45.100 0.062 0.000 0.986 669 G HN 1.770 nan 8.290 nan 0.000 0.620 670 V N -1.459 118.489 119.914 0.057 0.000 2.546 670 V HA -0.026 4.095 4.120 0.001 0.000 0.254 670 V C 2.319 178.447 176.094 0.056 0.000 1.076 670 V CA 2.403 64.731 62.300 0.047 0.000 1.087 670 V CB -0.752 31.090 31.823 0.032 0.000 0.674 670 V HN 0.648 nan 8.190 nan 0.000 0.470 671 L N 0.004 121.286 121.223 0.098 0.000 2.628 671 L HA 0.447 4.788 4.340 0.001 0.000 0.229 671 L C 2.577 179.587 176.870 0.233 0.000 1.137 671 L CA 0.467 55.382 54.840 0.124 0.000 0.909 671 L CB -0.389 41.783 42.059 0.190 0.000 1.137 671 L HN 0.299 nan 8.230 nan 0.000 0.470 672 A N 0.557 123.486 122.820 0.181 0.000 1.858 672 A HA -0.218 4.102 4.320 0.001 0.000 0.216 672 A C 2.691 180.355 177.584 0.133 0.000 1.190 672 A CA 2.141 54.279 52.037 0.169 0.000 0.617 672 A CB -0.827 18.235 19.000 0.102 0.000 0.827 672 A HN 0.450 nan 8.150 nan 0.000 0.443 673 S N -0.623 115.135 115.700 0.097 0.000 2.380 673 S HA -0.316 4.155 4.470 0.001 0.000 0.229 673 S C 1.888 176.548 174.600 0.099 0.000 1.043 673 S CA 2.340 60.589 58.200 0.082 0.000 1.038 673 S CB -0.694 62.548 63.200 0.070 0.000 0.872 673 S HN 0.871 nan 8.310 nan 0.000 0.456 674 H N -1.060 117.996 119.070 -0.024 0.000 2.357 674 H HA 0.003 4.559 4.556 0.000 0.000 0.301 674 H C 1.449 176.722 175.328 -0.091 0.000 1.082 674 H CA 1.723 57.700 56.048 -0.118 0.000 1.342 674 H CB -0.194 29.380 29.762 -0.313 0.000 1.389 674 H HN 0.540 nan 8.280 nan 0.000 0.511 675 Y N -0.649 119.689 120.300 0.062 0.000 2.523 675 Y HA 0.051 4.601 4.550 0.001 0.000 0.279 675 Y C 2.299 178.178 175.900 -0.036 0.000 1.139 675 Y CA 0.341 58.442 58.100 0.001 0.000 1.296 675 Y CB -0.188 38.327 38.460 0.091 0.000 1.045 675 Y HN 0.303 nan 8.280 nan 0.000 0.538 676 I N -0.517 120.105 120.570 0.088 0.000 2.226 676 I HA -0.366 3.804 4.170 0.001 0.000 0.245 676 I C 2.023 178.067 176.117 -0.122 0.000 1.100 676 I CA 1.783 63.056 61.300 -0.046 0.000 1.374 676 I CB -0.003 37.907 38.000 -0.150 0.000 1.057 676 I HN 0.196 nan 8.210 nan 0.000 0.413 677 H N 0.034 119.096 119.070 -0.013 0.000 2.299 677 H HA -0.126 4.430 4.556 0.001 0.000 0.302 677 H C 2.164 177.483 175.328 -0.016 0.000 1.078 677 H CA 2.270 58.304 56.048 -0.023 0.000 1.323 677 H CB -0.201 29.534 29.762 -0.045 0.000 1.381 677 H HN 0.347 nan 8.280 nan 0.000 0.498 678 I N 0.123 120.755 120.570 0.102 0.000 2.208 678 I HA -0.278 3.893 4.170 0.001 0.000 0.245 678 I C 1.756 177.899 176.117 0.044 0.000 1.097 678 I CA 0.876 62.214 61.300 0.064 0.000 1.363 678 I CB -0.065 37.977 38.000 0.070 0.000 1.051 678 I HN 0.081 nan 8.210 nan 0.000 0.413 679 V N 1.052 120.993 119.914 0.045 0.000 2.255 679 V HA -0.340 3.780 4.120 0.001 0.000 0.247 679 V C 2.475 178.562 176.094 -0.012 0.000 1.051 679 V CA 2.097 64.398 62.300 0.002 0.000 1.018 679 V CB -0.770 31.050 31.823 -0.005 0.000 0.641 679 V HN 0.389 nan 8.190 nan 0.000 0.445 680 K N -0.407 119.985 120.400 -0.014 0.000 2.074 680 K HA -0.287 4.033 4.320 0.001 0.000 0.209 680 K C 1.984 178.583 176.600 -0.002 0.000 1.048 680 K CA 2.127 58.403 56.287 -0.018 0.000 0.926 680 K CB -0.402 32.077 32.500 -0.034 0.000 0.713 680 K HN 0.499 nan 8.250 nan 0.000 0.444 681 D N 0.241 120.650 120.400 0.015 0.000 2.097 681 D HA -0.133 4.508 4.640 0.001 0.000 0.195 681 D C 1.742 178.044 176.300 0.004 0.000 0.989 681 D CA 0.881 54.892 54.000 0.017 0.000 0.827 681 D CB 0.111 40.928 40.800 0.028 0.000 0.966 681 D HN -0.100 nan 8.370 nan 0.000 0.456 682 V N 0.561 120.472 119.914 -0.004 0.000 2.407 682 V HA -0.203 3.917 4.120 0.001 0.000 0.248 682 V C 2.518 178.598 176.094 -0.023 0.000 1.055 682 V CA 1.184 63.474 62.300 -0.016 0.000 1.049 682 V CB -0.373 31.432 31.823 -0.030 0.000 0.662 682 V HN 0.311 nan 8.190 nan 0.000 0.455 683 I N -0.436 120.118 120.570 -0.028 0.000 2.179 683 I HA -0.195 3.976 4.170 0.001 0.000 0.242 683 I C 2.739 178.849 176.117 -0.012 0.000 1.088 683 I CA 1.271 62.551 61.300 -0.034 0.000 1.357 683 I CB -0.402 37.576 38.000 -0.037 0.000 1.051 683 I HN 0.236 nan 8.210 nan 0.000 0.409 684 R N 0.314 120.812 120.500 -0.004 0.000 2.092 684 R HA -0.110 4.230 4.340 0.001 0.000 0.231 684 R C 2.210 178.516 176.300 0.009 0.000 1.119 684 R CA 0.821 56.925 56.100 0.005 0.000 0.970 684 R CB -1.195 29.109 30.300 0.007 0.000 0.864 684 R HN 0.358 nan 8.270 nan 0.000 0.440 685 Q N 0.562 120.366 119.800 0.007 0.000 2.083 685 Q HA -0.027 4.313 4.340 0.001 0.000 0.198 685 Q C 1.903 177.912 176.000 0.014 0.000 0.969 685 Q CA 1.459 57.267 55.803 0.009 0.000 0.838 685 Q CB 0.055 28.796 28.738 0.005 0.000 0.900 685 Q HN 0.627 nan 8.270 nan 0.000 0.436 686 Q N -1.716 118.093 119.800 0.015 0.000 2.322 686 Q HA 0.422 4.763 4.340 0.001 0.000 0.250 686 Q C 0.618 176.660 176.000 0.070 0.000 0.853 686 Q CA 0.298 56.119 55.803 0.030 0.000 0.951 686 Q CB 0.694 29.441 28.738 0.015 0.000 1.114 686 Q HN 0.425 nan 8.270 nan 0.000 0.523 687 A N 1.393 124.247 122.820 0.056 0.000 2.406 687 A HA 0.315 4.635 4.320 0.001 0.000 0.243 687 A C 0.022 177.717 177.584 0.186 0.000 1.082 687 A CA -0.315 51.802 52.037 0.134 0.000 0.786 687 A CB 0.128 19.142 19.000 0.022 0.000 1.029 687 A HN 0.272 nan 8.150 nan 0.000 0.495 688 L N 1.096 122.506 121.223 0.310 0.000 2.461 688 L HA 0.238 4.578 4.340 0.001 0.000 0.272 688 L C 2.094 179.009 176.870 0.075 0.000 1.197 688 L CA 0.385 55.289 54.840 0.106 0.000 0.836 688 L CB 0.304 42.358 42.059 -0.007 0.000 1.105 688 L HN 1.044 nan 8.230 nan 0.000 0.477 689 S N 2.280 118.001 115.700 0.036 0.000 2.372 689 S HA -0.289 4.181 4.470 0.001 0.000 0.227 689 S C 2.163 176.780 174.600 0.028 0.000 1.044 689 S CA 2.319 60.535 58.200 0.026 0.000 1.050 689 S CB -0.889 62.319 63.200 0.013 0.000 0.901 689 S HN 0.942 nan 8.310 nan 0.000 0.447 690 S N -0.317 115.396 115.700 0.022 0.000 2.407 690 S HA 0.050 4.521 4.470 0.001 0.000 0.235 690 S C 1.883 176.505 174.600 0.036 0.000 1.036 690 S CA 1.958 60.170 58.200 0.021 0.000 1.013 690 S CB -0.498 62.706 63.200 0.007 0.000 0.820 690 S HN 0.856 nan 8.310 nan 0.000 0.476 691 V N 0.657 120.606 119.914 0.060 0.000 3.427 691 V HA 0.121 4.241 4.120 0.001 0.000 0.305 691 V C 1.179 177.301 176.094 0.045 0.000 1.412 691 V CA 0.082 62.423 62.300 0.068 0.000 1.086 691 V CB 0.247 32.148 31.823 0.129 0.000 0.964 691 V HN 0.496 nan 8.190 nan 0.000 0.439 692 Q N -0.237 119.585 119.800 0.037 0.000 2.364 692 Q HA -0.122 4.218 4.340 0.001 0.000 0.207 692 Q C 1.470 177.479 176.000 0.015 0.000 0.970 692 Q CA 0.937 56.754 55.803 0.023 0.000 0.888 692 Q CB -0.181 28.570 28.738 0.021 0.000 0.951 692 Q HN 0.606 nan 8.270 nan 0.000 0.469 693 D N 0.432 120.842 120.400 0.016 0.000 2.354 693 D HA -0.082 4.559 4.640 0.001 0.000 0.216 693 D C 0.635 176.941 176.300 0.009 0.000 0.970 693 D CA 0.209 54.215 54.000 0.011 0.000 0.905 693 D CB 0.113 40.920 40.800 0.013 0.000 0.903 693 D HN 0.021 nan 8.370 nan 0.000 0.508 694 V N 1.270 121.191 119.914 0.011 0.000 2.999 694 V HA -0.064 4.057 4.120 0.001 0.000 0.307 694 V C -0.205 175.890 176.094 0.001 0.000 1.084 694 V CA 0.227 62.533 62.300 0.009 0.000 1.155 694 V CB 1.147 32.975 31.823 0.009 0.000 0.975 694 V HN -0.038 nan 8.190 nan 0.000 0.490 695 D N 3.846 124.246 120.400 -0.000 0.000 2.278 695 D HA 0.485 5.125 4.640 0.001 0.000 0.245 695 D C -0.769 175.526 176.300 -0.008 0.000 1.052 695 D CA -0.038 53.957 54.000 -0.009 0.000 0.834 695 D CB 1.961 42.751 40.800 -0.015 0.000 1.194 695 D HN 0.348 nan 8.370 nan 0.000 0.481 696 V N 2.029 121.932 119.914 -0.018 0.000 2.417 696 V HA 0.633 4.753 4.120 0.001 0.000 0.291 696 V C 0.383 176.458 176.094 -0.032 0.000 1.024 696 V CA -0.755 61.533 62.300 -0.020 0.000 0.861 696 V CB 1.515 33.321 31.823 -0.029 0.000 0.985 696 V HN 0.467 nan 8.190 nan 0.000 0.436 697 V N 2.756 122.657 119.914 -0.021 0.000 3.181 697 V HA 0.798 4.918 4.120 0.001 0.000 0.308 697 V C -0.741 175.347 176.094 -0.011 0.000 1.214 697 V CA -0.806 61.478 62.300 -0.027 0.000 1.053 697 V CB 2.148 33.955 31.823 -0.026 0.000 1.069 697 V HN 0.453 nan 8.190 nan 0.000 0.441 698 V N 1.863 121.770 119.914 -0.012 0.000 2.539 698 V HA 0.543 4.664 4.120 0.001 0.000 0.292 698 V C 0.825 176.928 176.094 0.015 0.000 1.045 698 V CA 0.258 62.563 62.300 0.008 0.000 0.945 698 V CB 1.590 33.418 31.823 0.008 0.000 0.993 698 V HN 1.202 nan 8.190 nan 0.000 0.464 699 S N 1.930 117.648 115.700 0.029 0.000 2.572 699 S HA 0.049 4.520 4.470 0.001 0.000 0.279 699 S C 0.676 175.291 174.600 0.025 0.000 1.341 699 S CA -0.296 57.923 58.200 0.032 0.000 1.043 699 S CB 0.491 63.720 63.200 0.048 0.000 0.887 699 S HN 0.782 nan 8.310 nan 0.000 0.516 700 D N 2.053 122.466 120.400 0.022 0.000 2.338 700 D HA 0.172 4.813 4.640 0.001 0.000 0.208 700 D C 0.434 176.746 176.300 0.020 0.000 0.997 700 D CA 0.219 54.229 54.000 0.017 0.000 0.880 700 D CB -0.184 40.623 40.800 0.013 0.000 0.980 700 D HN 0.470 nan 8.370 nan 0.000 0.509 701 L N 1.302 122.543 121.223 0.031 0.000 2.543 701 L HA 0.012 4.353 4.340 0.001 0.000 0.285 701 L C 0.268 177.148 176.870 0.016 0.000 1.236 701 L CA 0.139 54.996 54.840 0.028 0.000 0.871 701 L CB 0.523 42.615 42.059 0.054 0.000 1.121 701 L HN -0.247 nan 8.230 nan 0.000 0.501 702 V N 2.275 122.189 119.914 -0.001 0.000 2.459 702 V HA 0.185 4.305 4.120 0.001 0.000 0.295 702 V C -0.180 175.909 176.094 -0.009 0.000 1.029 702 V CA -0.426 61.871 62.300 -0.004 0.000 0.874 702 V CB 1.523 33.337 31.823 -0.015 0.000 0.985 702 V HN 0.879 nan 8.190 nan 0.000 0.438 703 D N 4.551 124.953 120.400 0.004 0.000 2.697 703 D HA -0.138 4.502 4.640 0.001 0.000 0.238 703 D C -1.644 174.667 176.300 0.018 0.000 1.152 703 D CA 0.725 54.730 54.000 0.009 0.000 0.666 703 D CB -0.396 40.403 40.800 -0.002 0.000 1.037 703 D HN 0.516 nan 8.370 nan 0.000 0.423 704 P HA -0.134 nan 4.420 nan 0.000 0.220 704 P C 1.401 178.741 177.300 0.068 0.000 1.148 704 P CA 1.500 64.635 63.100 0.058 0.000 0.803 704 P CB 0.229 31.969 31.700 0.066 0.000 0.782 705 A N 0.227 123.080 122.820 0.055 0.000 1.898 705 A HA -0.107 4.214 4.320 0.001 0.000 0.216 705 A C 2.391 180.012 177.584 0.061 0.000 1.181 705 A CA 1.197 53.270 52.037 0.058 0.000 0.620 705 A CB -1.531 17.498 19.000 0.049 0.000 0.819 705 A HN 0.130 nan 8.150 nan 0.000 0.442 706 L N -0.656 120.596 121.223 0.049 0.000 2.056 706 L HA -0.133 4.207 4.340 0.001 0.000 0.207 706 L C 2.493 179.393 176.870 0.051 0.000 1.078 706 L CA 0.876 55.744 54.840 0.046 0.000 0.749 706 L CB -0.451 41.626 42.059 0.030 0.000 0.901 706 L HN 0.368 nan 8.230 nan 0.000 0.433 707 L N -0.703 120.546 121.223 0.043 0.000 2.093 707 L HA -0.116 4.225 4.340 0.001 0.000 0.208 707 L C 2.621 179.610 176.870 0.199 0.000 1.085 707 L CA 1.240 56.121 54.840 0.069 0.000 0.755 707 L CB -1.041 41.036 42.059 0.030 0.000 0.904 707 L HN 0.305 nan 8.230 nan 0.000 0.435 708 G N -0.438 108.451 108.800 0.148 0.000 2.402 708 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 708 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 708 G C 1.806 176.768 174.900 0.104 0.000 1.162 708 G CA 0.727 45.906 45.100 0.131 0.000 0.777 708 G HN 0.436 nan 8.290 nan 0.000 0.539 709 A N 1.409 124.286 122.820 0.096 0.000 1.883 709 A HA 0.162 4.483 4.320 0.001 0.000 0.217 709 A C 2.830 180.468 177.584 0.089 0.000 1.186 709 A CA 2.546 54.638 52.037 0.092 0.000 0.624 709 A CB -0.952 18.100 19.000 0.087 0.000 0.822 709 A HN 0.860 nan 8.150 nan 0.000 0.444 710 A N 0.159 123.040 122.820 0.101 0.000 1.972 710 A HA -0.086 4.234 4.320 0.001 0.000 0.219 710 A C 2.468 180.105 177.584 0.087 0.000 1.169 710 A CA 2.321 54.419 52.037 0.102 0.000 0.635 710 A CB -0.941 18.127 19.000 0.113 0.000 0.810 710 A HN 1.083 nan 8.150 nan 0.000 0.446 711 S N -0.339 115.430 115.700 0.116 0.000 2.423 711 S HA -0.140 4.330 4.470 0.001 0.000 0.231 711 S C 1.966 176.493 174.600 -0.123 0.000 1.014 711 S CA 1.442 59.657 58.200 0.025 0.000 0.965 711 S CB -0.638 62.573 63.200 0.020 0.000 0.785 711 S HN 0.542 nan 8.310 nan 0.000 0.495 712 M N 1.114 120.624 119.600 -0.148 0.000 2.086 712 M HA -0.055 4.426 4.480 0.001 0.000 0.261 712 M C 2.277 178.117 176.300 -0.765 0.000 1.067 712 M CA 1.447 56.530 55.300 -0.362 0.000 1.116 712 M CB -0.890 31.570 32.600 -0.234 0.000 1.348 712 M HN 0.247 nan 8.290 nan 0.000 0.407 713 V N 0.989 120.545 119.914 -0.596 0.000 2.307 713 V HA -0.232 3.888 4.120 0.001 0.000 0.245 713 V C 2.373 178.216 176.094 -0.418 0.000 1.045 713 V CA 1.608 63.493 62.300 -0.692 0.000 1.024 713 V CB -0.754 31.010 31.823 -0.099 0.000 0.651 713 V HN 0.439 nan 8.190 nan 0.000 0.449 714 L N -0.121 120.976 121.223 -0.211 0.000 2.017 714 L HA -0.164 4.176 4.340 0.001 0.000 0.208 714 L C 2.207 178.984 176.870 -0.155 0.000 1.073 714 L CA 1.556 56.328 54.840 -0.114 0.000 0.745 714 L CB -0.739 41.307 42.059 -0.021 0.000 0.894 714 L HN 0.315 nan 8.230 nan 0.000 0.432 715 D N -0.718 119.560 120.400 -0.203 0.000 2.371 715 D HA -0.136 4.504 4.640 0.001 0.000 0.221 715 D C 1.189 177.380 176.300 -0.182 0.000 0.986 715 D CA 0.922 54.816 54.000 -0.177 0.000 0.899 715 D CB -0.120 40.581 40.800 -0.165 0.000 0.902 715 D HN 0.490 nan 8.370 nan 0.000 0.530 716 Y N 0.654 120.790 120.300 -0.274 0.000 2.928 716 Y HA 0.562 5.113 4.550 0.001 0.000 0.390 716 Y C 1.531 177.392 175.900 -0.066 0.000 1.101 716 Y CA -0.180 57.810 58.100 -0.182 0.000 1.777 716 Y CB -1.382 36.898 38.460 -0.300 0.000 1.720 716 Y HN 0.131 nan 8.280 nan 0.000 0.484 717 T N 0.000 114.522 114.554 -0.054 0.000 3.816 717 T HA 0.000 4.350 4.350 0.001 0.000 0.228 717 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 717 T CB 0.000 68.872 68.868 0.006 0.000 0.612 717 T HN 0.000 nan 8.240 nan 0.000 0.658