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 2wnt_1_A DATA FIRST_RESID 416 DATA SEQUENCE DGYVVKETIG VGSYSECKRC VHKATNMEYA VKVIDKXXXD PSEEIEILLR DATA SEQUENCE YGQHPNIITL KDVYDDGKHV YLVTELMRGG ELLDKILRQK FFSEREASFV DATA SEQUENCE LHTIGKTVEY LHSQGVVHRD LKPSNILYVD ESGNPECLRI CDFGFAKQLR DATA SEQUENCE AENGLLMTPC YTXXXXXXXX XKRQGYDEGC DIWSLGILLY TMLAGYTPFA DATA SEQUENCE NGPSDTPEEI LTRIGSGKFT LSGGNWNTVS ETAKDLVSKM LHVDPHQRLT DATA SEQUENCE AKQVLQHPWV TQKDKLPQSQ LSHQDLQLVK GAMAATYSAL NSS 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 416 D HA 0.000 nan 4.640 nan 0.000 0.175 416 D C 0.000 176.294 176.300 -0.011 0.000 2.045 416 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 416 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 417 G N -0.033 108.768 108.800 0.001 0.000 3.233 417 G HA2 0.459 4.410 3.960 -0.015 0.000 0.234 417 G HA3 0.459 4.410 3.960 -0.015 0.000 0.234 417 G C 0.062 174.753 174.900 -0.348 0.000 1.137 417 G CA 0.199 45.195 45.100 -0.174 0.000 0.763 417 G HN 0.554 nan 8.290 nan 0.000 0.549 418 Y N -0.842 119.458 120.300 0.000 0.000 2.499 418 Y HA 0.544 5.085 4.550 -0.015 0.000 0.347 418 Y C -0.384 175.511 175.900 -0.008 0.000 0.987 418 Y CA -1.095 57.021 58.100 0.026 0.000 1.044 418 Y CB 2.515 40.996 38.460 0.035 0.000 1.245 418 Y HN -0.191 nan 8.280 nan 0.000 0.461 419 V N 3.844 123.852 119.914 0.156 0.000 2.370 419 V HA 0.289 4.400 4.120 -0.015 0.000 0.283 419 V C -0.284 175.871 176.094 0.100 0.000 1.023 419 V CA -0.930 61.423 62.300 0.088 0.000 0.857 419 V CB 1.268 33.119 31.823 0.046 0.000 0.985 419 V HN 0.545 nan 8.190 nan 0.000 0.443 420 V N 6.947 126.901 119.914 0.066 0.000 2.555 420 V HA 0.283 4.394 4.120 -0.015 0.000 0.286 420 V C 0.626 176.748 176.094 0.046 0.000 1.044 420 V CA -0.117 62.216 62.300 0.055 0.000 1.026 420 V CB 1.097 32.939 31.823 0.032 0.000 0.981 420 V HN 0.822 nan 8.190 nan 0.000 0.480 421 K N 3.294 123.723 120.400 0.049 0.000 2.385 421 K HA 0.374 4.685 4.320 -0.015 0.000 0.274 421 K C 0.571 177.189 176.600 0.030 0.000 0.981 421 K CA -0.563 55.746 56.287 0.038 0.000 1.400 421 K CB 0.074 32.599 32.500 0.041 0.000 2.019 421 K HN 0.773 nan 8.250 nan 0.000 0.855 422 E N 1.331 121.547 120.200 0.027 0.000 2.416 422 E HA 0.051 4.392 4.350 -0.015 0.000 0.254 422 E C -0.744 175.870 176.600 0.023 0.000 1.241 422 E CA 0.160 56.573 56.400 0.023 0.000 0.969 422 E CB 0.111 29.823 29.700 0.020 0.000 0.999 422 E HN 0.221 nan 8.360 nan 0.000 0.481 423 T N 1.393 115.959 114.554 0.020 0.000 2.837 423 T HA 0.344 4.685 4.350 -0.015 0.000 0.285 423 T C 1.137 175.849 174.700 0.020 0.000 0.984 423 T CA -0.474 61.638 62.100 0.019 0.000 1.049 423 T CB 0.606 69.483 68.868 0.015 0.000 0.947 423 T HN 0.419 nan 8.240 nan 0.000 0.472 424 I N 1.115 121.698 120.570 0.022 0.000 2.810 424 I HA 0.357 4.518 4.170 -0.015 0.000 0.262 424 I C 1.422 177.552 176.117 0.022 0.000 1.131 424 I CA 0.145 61.459 61.300 0.023 0.000 1.453 424 I CB 0.126 38.143 38.000 0.028 0.000 1.161 424 I HN 0.712 nan 8.210 nan 0.000 0.444 425 G N -0.067 108.745 108.800 0.021 0.000 2.606 425 G HA2 0.605 4.556 3.960 -0.015 0.000 0.300 425 G HA3 0.605 4.556 3.960 -0.015 0.000 0.300 425 G C -1.523 173.388 174.900 0.019 0.000 1.360 425 G CA -0.321 44.791 45.100 0.020 0.000 0.783 425 G HN -0.164 nan 8.290 nan 0.000 0.484 426 V N -1.441 118.485 119.914 0.020 0.000 3.156 426 V HA 1.045 5.156 4.120 -0.015 0.000 0.310 426 V C 0.494 176.601 176.094 0.023 0.000 1.234 426 V CA -0.182 62.129 62.300 0.019 0.000 1.065 426 V CB 1.674 33.508 31.823 0.018 0.000 1.088 426 V HN 1.852 nan 8.190 nan 0.000 0.451 427 G N -1.276 107.537 108.800 0.022 0.000 2.632 427 G HA2 0.592 4.543 3.960 -0.015 0.000 0.292 427 G HA3 0.592 4.543 3.960 -0.015 0.000 0.292 427 G C 0.191 175.106 174.900 0.025 0.000 1.465 427 G CA 0.218 45.335 45.100 0.028 0.000 0.824 427 G HN 1.114 nan 8.290 nan 0.000 0.509 428 S N -1.518 114.202 115.700 0.033 0.000 2.595 428 S HA 0.417 4.878 4.470 -0.015 0.000 0.235 428 S C 1.103 175.711 174.600 0.013 0.000 0.974 428 S CA 2.021 60.239 58.200 0.030 0.000 0.942 428 S CB -0.649 62.578 63.200 0.045 0.000 0.766 428 S HN 2.040 nan 8.310 nan 0.000 0.536 429 Y N -0.310 119.991 120.300 0.002 0.000 2.890 429 Y HA 0.563 5.104 4.550 -0.015 0.000 0.266 429 Y C 0.403 176.297 175.900 -0.010 0.000 1.090 429 Y CA 0.189 58.280 58.100 -0.015 0.000 1.258 429 Y CB -0.499 37.931 38.460 -0.050 0.000 1.346 429 Y HN 0.829 nan 8.280 nan 0.000 0.578 430 S N -0.015 115.685 115.700 0.000 0.000 2.595 430 S HA 0.589 5.050 4.470 -0.015 0.000 0.270 430 S C -1.665 172.935 174.600 0.000 0.000 1.145 430 S CA -0.160 58.038 58.200 -0.003 0.000 0.825 430 S CB 1.655 64.851 63.200 -0.007 0.000 1.107 430 S HN 1.082 nan 8.310 nan 0.000 0.461 431 E N -0.410 119.785 120.200 -0.010 0.000 2.278 431 E HA 0.576 4.917 4.350 -0.015 0.000 0.272 431 E C -1.339 175.261 176.600 -0.000 0.000 0.890 431 E CA -0.962 55.435 56.400 -0.005 0.000 0.770 431 E CB 1.464 31.156 29.700 -0.013 0.000 1.212 431 E HN 0.695 nan 8.360 nan 0.000 0.415 432 C N 4.231 123.538 119.300 0.012 0.000 2.295 432 C HA 0.584 5.035 4.460 -0.015 0.000 0.331 432 C C -0.697 174.307 174.990 0.022 0.000 1.280 432 C CA -0.213 58.817 59.018 0.020 0.000 1.746 432 C CB -0.736 27.020 27.740 0.027 0.000 2.328 432 C HN 0.836 nan 8.230 nan 0.000 0.521 433 K N 4.689 125.105 120.400 0.026 0.000 2.443 433 K HA 0.530 4.841 4.320 -0.015 0.000 0.251 433 K C -0.972 175.651 176.600 0.039 0.000 0.972 433 K CA -0.845 55.459 56.287 0.030 0.000 0.833 433 K CB 1.575 34.091 32.500 0.027 0.000 1.317 433 K HN 0.673 nan 8.250 nan 0.000 0.441 434 R N 1.174 121.699 120.500 0.042 0.000 2.298 434 R HA 0.271 4.602 4.340 -0.015 0.000 0.310 434 R C -0.588 175.753 176.300 0.069 0.000 1.068 434 R CA -0.350 55.783 56.100 0.054 0.000 0.957 434 R CB 0.262 30.588 30.300 0.044 0.000 1.003 434 R HN 0.907 nan 8.270 nan 0.000 0.454 435 C N 1.516 120.877 119.300 0.103 0.000 2.848 435 C HA 0.806 5.257 4.460 -0.015 0.000 0.317 435 C C -0.706 174.422 174.990 0.230 0.000 1.260 435 C CA -0.944 58.160 59.018 0.143 0.000 1.656 435 C CB 1.322 29.134 27.740 0.120 0.000 2.174 435 C HN 0.491 nan 8.230 nan 0.000 0.479 436 V N 1.763 121.830 119.914 0.256 0.000 2.444 436 V HA 0.353 4.464 4.120 -0.015 0.000 0.294 436 V C -0.217 176.079 176.094 0.337 0.000 1.022 436 V CA -0.026 62.437 62.300 0.271 0.000 0.850 436 V CB 1.061 32.964 31.823 0.133 0.000 0.992 436 V HN 1.051 nan 8.190 nan 0.000 0.426 437 H N 4.578 123.839 119.070 0.317 0.000 3.046 437 H HA 0.322 4.869 4.556 -0.015 0.000 0.303 437 H C 0.998 176.287 175.328 -0.064 0.000 1.002 437 H CA 1.061 57.102 56.048 -0.011 0.000 1.460 437 H CB 1.209 31.036 29.762 0.108 0.000 1.493 437 H HN 0.795 nan 8.280 nan 0.000 0.559 438 K N 4.668 124.743 120.400 -0.542 0.000 1.984 438 K HA -0.030 4.281 4.320 -0.015 0.000 0.209 438 K C 2.459 178.760 176.600 -0.499 0.000 1.046 438 K CA 1.430 57.478 56.287 -0.398 0.000 0.934 438 K CB -1.167 31.159 32.500 -0.290 0.000 0.717 438 K HN 0.777 nan 8.250 nan 0.000 0.438 439 A N 0.440 122.771 122.820 -0.815 0.000 1.884 439 A HA -0.046 4.265 4.320 -0.015 0.000 0.219 439 A C 2.685 180.115 177.584 -0.257 0.000 1.197 439 A CA 3.417 55.170 52.037 -0.473 0.000 0.637 439 A CB -1.312 17.489 19.000 -0.331 0.000 0.827 439 A HN 0.870 nan 8.150 nan 0.000 0.450 440 T N -2.460 111.977 114.554 -0.194 0.000 3.069 440 T HA 0.402 4.743 4.350 -0.015 0.000 0.252 440 T C 1.017 175.774 174.700 0.095 0.000 1.053 440 T CA 1.415 63.594 62.100 0.131 0.000 0.964 440 T CB -1.203 67.887 68.868 0.370 0.000 1.005 440 T HN 1.868 nan 8.240 nan 0.000 0.532 441 N N -0.968 117.738 118.700 0.010 0.000 2.714 441 N HA 0.275 5.006 4.740 -0.015 0.000 0.252 441 N C 0.197 175.756 175.510 0.083 0.000 1.014 441 N CA 1.500 54.569 53.050 0.031 0.000 0.735 441 N CB -2.619 35.867 38.487 -0.001 0.000 0.924 441 N HN 1.662 nan 8.380 nan 0.000 0.540 442 M N -0.453 119.251 119.600 0.174 0.000 2.528 442 M HA 0.792 5.263 4.480 -0.015 0.000 0.321 442 M C 0.147 176.447 176.300 -0.000 0.000 1.153 442 M CA -0.684 54.651 55.300 0.059 0.000 0.951 442 M CB 0.747 33.369 32.600 0.036 0.000 1.705 442 M HN 0.470 nan 8.290 nan 0.000 0.451 443 E N 1.600 121.700 120.200 -0.168 0.000 2.259 443 E HA 0.578 4.919 4.350 -0.015 0.000 0.281 443 E C -1.576 174.815 176.600 -0.349 0.000 1.037 443 E CA 0.158 56.486 56.400 -0.120 0.000 0.854 443 E CB 0.732 30.387 29.700 -0.075 0.000 1.051 443 E HN 0.707 nan 8.360 nan 0.000 0.409 444 Y N 0.219 120.584 120.300 0.109 0.000 2.698 444 Y HA 0.619 5.160 4.550 -0.015 0.000 0.332 444 Y C -0.191 175.727 175.900 0.030 0.000 1.119 444 Y CA -1.124 57.018 58.100 0.070 0.000 1.109 444 Y CB 1.552 40.062 38.460 0.083 0.000 1.308 444 Y HN 0.499 nan 8.280 nan 0.000 0.499 445 A N 0.740 123.677 122.820 0.195 0.000 2.331 445 A HA 0.682 4.993 4.320 -0.015 0.000 0.320 445 A C -1.735 175.873 177.584 0.040 0.000 1.138 445 A CA -0.723 51.370 52.037 0.093 0.000 0.790 445 A CB 1.262 20.310 19.000 0.079 0.000 1.206 445 A HN 0.535 nan 8.150 nan 0.000 0.470 446 V N 2.911 122.834 119.914 0.014 0.000 2.448 446 V HA 0.538 4.649 4.120 -0.015 0.000 0.295 446 V C -0.244 175.863 176.094 0.022 0.000 1.025 446 V CA -0.684 61.610 62.300 -0.010 0.000 0.859 446 V CB 1.455 33.256 31.823 -0.035 0.000 0.988 446 V HN 0.881 nan 8.190 nan 0.000 0.431 447 K N 5.552 125.964 120.400 0.021 0.000 2.253 447 K HA 0.575 4.886 4.320 -0.015 0.000 0.277 447 K C -1.181 175.416 176.600 -0.006 0.000 1.053 447 K CA -0.546 55.749 56.287 0.013 0.000 0.892 447 K CB 1.454 33.963 32.500 0.015 0.000 1.102 447 K HN 0.606 nan 8.250 nan 0.000 0.469 448 V N 7.023 126.920 119.914 -0.028 0.000 2.348 448 V HA 0.300 4.411 4.120 -0.015 0.000 0.270 448 V C 0.078 176.121 176.094 -0.085 0.000 1.037 448 V CA -0.560 61.674 62.300 -0.110 0.000 0.872 448 V CB 0.543 32.284 31.823 -0.137 0.000 1.002 448 V HN 0.659 nan 8.190 nan 0.000 0.464 449 I N 2.616 123.136 120.570 -0.084 0.000 2.404 449 I HA 0.401 4.562 4.170 -0.015 0.000 0.293 449 I C 0.686 176.839 176.117 0.061 0.000 0.992 449 I CA -0.474 60.815 61.300 -0.019 0.000 1.149 449 I CB 1.551 39.521 38.000 -0.050 0.000 1.315 449 I HN 0.683 nan 8.210 nan 0.000 0.446 450 D N 5.914 126.362 120.400 0.079 0.000 2.359 450 D HA 0.455 5.086 4.640 -0.015 0.000 0.250 450 D C 0.598 176.843 176.300 -0.093 0.000 1.264 450 D CA -0.116 53.883 54.000 -0.003 0.000 0.911 450 D CB 0.415 41.222 40.800 0.013 0.000 1.056 450 D HN 0.715 nan 8.370 nan 0.000 0.499 456 P HA 0.266 nan 4.420 nan 0.000 0.256 456 P C 1.897 179.180 177.300 -0.028 0.000 1.335 456 P CA 1.052 64.126 63.100 -0.043 0.000 0.808 456 P CB 0.621 32.296 31.700 -0.041 0.000 1.305 457 S N 1.147 116.831 115.700 -0.026 0.000 2.353 457 S HA -0.251 4.210 4.470 -0.015 0.000 0.222 457 S C 2.090 176.685 174.600 -0.008 0.000 1.035 457 S CA 1.769 59.959 58.200 -0.017 0.000 1.025 457 S CB -0.736 62.455 63.200 -0.016 0.000 0.902 457 S HN 0.187 nan 8.310 nan 0.000 0.440 458 E N 0.684 120.884 120.200 -0.001 0.000 2.208 458 E HA -0.073 4.268 4.350 -0.015 0.000 0.193 458 E C 1.877 178.496 176.600 0.032 0.000 0.988 458 E CA 1.113 57.525 56.400 0.019 0.000 0.828 458 E CB -0.106 29.610 29.700 0.028 0.000 0.763 458 E HN 0.769 nan 8.360 nan 0.000 0.478 459 E N -0.062 120.152 120.200 0.023 0.000 2.072 459 E HA -0.157 4.184 4.350 -0.015 0.000 0.191 459 E C 1.960 178.564 176.600 0.007 0.000 0.985 459 E CA 1.236 57.663 56.400 0.044 0.000 0.801 459 E CB -0.112 29.609 29.700 0.036 0.000 0.750 459 E HN 0.356 nan 8.360 nan 0.000 0.452 460 I N 1.060 121.625 120.570 -0.008 0.000 2.252 460 I HA -0.242 3.919 4.170 -0.015 0.000 0.245 460 I C 2.218 178.312 176.117 -0.038 0.000 1.102 460 I CA 1.269 62.555 61.300 -0.024 0.000 1.385 460 I CB -0.291 37.697 38.000 -0.021 0.000 1.064 460 I HN 0.178 nan 8.210 nan 0.000 0.414 461 E N 1.068 121.250 120.200 -0.029 0.000 2.051 461 E HA -0.214 4.127 4.350 -0.015 0.000 0.192 461 E C 2.289 178.849 176.600 -0.068 0.000 0.991 461 E CA 1.324 57.697 56.400 -0.044 0.000 0.799 461 E CB -0.143 29.543 29.700 -0.023 0.000 0.748 461 E HN 0.478 nan 8.360 nan 0.000 0.449 462 I N 1.075 121.635 120.570 -0.017 0.000 2.226 462 I HA -0.278 3.883 4.170 -0.015 0.000 0.245 462 I C 2.346 178.417 176.117 -0.076 0.000 1.100 462 I CA 1.037 62.356 61.300 0.032 0.000 1.374 462 I CB -0.147 37.917 38.000 0.106 0.000 1.057 462 I HN 0.123 nan 8.210 nan 0.000 0.413 463 L N -0.097 121.042 121.223 -0.140 0.000 2.156 463 L HA -0.171 4.160 4.340 -0.015 0.000 0.208 463 L C 2.449 179.254 176.870 -0.108 0.000 1.095 463 L CA 1.001 55.741 54.840 -0.168 0.000 0.770 463 L CB -0.328 41.649 42.059 -0.137 0.000 0.914 463 L HN 0.279 nan 8.230 nan 0.000 0.439 464 L N -0.595 120.565 121.223 -0.104 0.000 2.093 464 L HA -0.186 4.145 4.340 -0.015 0.000 0.208 464 L C 2.775 179.559 176.870 -0.143 0.000 1.085 464 L CA 1.150 55.931 54.840 -0.098 0.000 0.755 464 L CB -0.382 41.626 42.059 -0.085 0.000 0.904 464 L HN 0.270 nan 8.230 nan 0.000 0.435 465 R N -0.757 119.591 120.500 -0.252 0.000 2.080 465 R HA -0.112 4.219 4.340 -0.015 0.000 0.222 465 R C 1.544 177.566 176.300 -0.463 0.000 1.107 465 R CA 1.245 57.066 56.100 -0.465 0.000 0.980 465 R CB 0.109 29.929 30.300 -0.800 0.000 0.879 465 R HN 0.248 nan 8.270 nan 0.000 0.439 466 Y N -1.667 118.650 120.300 0.028 0.000 2.481 466 Y HA 0.363 4.905 4.550 -0.014 0.000 0.247 466 Y C 1.679 177.617 175.900 0.063 0.000 1.151 466 Y CA -0.022 58.144 58.100 0.110 0.000 1.238 466 Y CB 0.523 39.065 38.460 0.137 0.000 1.179 466 Y HN 0.133 nan 8.280 nan 0.000 0.524 467 G N -0.041 108.802 108.800 0.073 0.000 2.708 467 G HA2 -0.044 3.907 3.960 -0.015 0.000 0.210 467 G HA3 -0.044 3.907 3.960 -0.015 0.000 0.210 467 G C 1.436 176.376 174.900 0.067 0.000 1.141 467 G CA 1.097 46.218 45.100 0.034 0.000 0.788 467 G HN 0.462 nan 8.290 nan 0.000 0.531 468 Q N -0.167 119.685 119.800 0.086 0.000 2.424 468 Q HA 0.119 4.450 4.340 -0.015 0.000 0.204 468 Q C 1.074 177.110 176.000 0.060 0.000 0.933 468 Q CA -0.135 55.701 55.803 0.055 0.000 0.929 468 Q CB -0.474 28.281 28.738 0.029 0.000 1.037 468 Q HN 0.672 nan 8.270 nan 0.000 0.511 469 H N 1.197 120.274 119.070 0.012 0.000 2.886 469 H HA 0.074 4.621 4.556 -0.015 0.000 0.329 469 H C -1.789 173.533 175.328 -0.011 0.000 1.044 469 H CA -1.688 54.338 56.048 -0.038 0.000 1.456 469 H CB 1.796 31.550 29.762 -0.013 0.000 1.464 469 H HN 0.050 nan 8.280 nan 0.000 0.573 470 P HA -0.133 nan 4.420 nan 0.000 0.217 470 P C 0.066 177.459 177.300 0.155 0.000 1.148 470 P CA 1.689 64.796 63.100 0.012 0.000 0.828 470 P CB 0.279 31.922 31.700 -0.094 0.000 0.783 471 N N -1.508 117.413 118.700 0.369 0.000 2.238 471 N HA 0.210 4.941 4.740 -0.015 0.000 0.222 471 N C -0.052 175.557 175.510 0.165 0.000 1.133 471 N CA -0.120 53.066 53.050 0.227 0.000 0.854 471 N CB 0.180 38.783 38.487 0.194 0.000 1.041 471 N HN 0.138 nan 8.380 nan 0.000 0.510 472 I N 0.996 121.683 120.570 0.195 0.000 2.441 472 I HA 0.286 4.447 4.170 -0.015 0.000 0.295 472 I C 0.137 176.332 176.117 0.131 0.000 0.994 472 I CA -1.091 60.303 61.300 0.157 0.000 1.144 472 I CB 2.069 40.139 38.000 0.117 0.000 1.314 472 I HN 0.052 nan 8.210 nan 0.000 0.445 473 I N 5.018 125.675 120.570 0.145 0.000 2.880 473 I HA -0.078 4.083 4.170 -0.015 0.000 0.296 473 I C 0.097 176.255 176.117 0.068 0.000 1.220 473 I CA 0.800 62.166 61.300 0.110 0.000 1.435 473 I CB 0.609 38.689 38.000 0.133 0.000 1.339 473 I HN 0.581 nan 8.210 nan 0.000 0.583 474 T N 8.644 123.239 114.554 0.068 0.000 2.771 474 T HA 0.303 4.644 4.350 -0.015 0.000 0.291 474 T C -0.249 174.473 174.700 0.036 0.000 0.954 474 T CA -0.495 61.635 62.100 0.049 0.000 1.045 474 T CB 1.029 69.934 68.868 0.061 0.000 0.917 474 T HN 0.356 nan 8.240 nan 0.000 0.484 475 L N 3.650 124.876 121.223 0.006 0.000 2.319 475 L HA 0.537 4.868 4.340 -0.015 0.000 0.280 475 L C 0.898 177.757 176.870 -0.020 0.000 1.099 475 L CA 0.436 55.270 54.840 -0.010 0.000 0.828 475 L CB 0.086 42.129 42.059 -0.028 0.000 1.150 475 L HN 0.843 nan 8.230 nan 0.000 0.442 476 K N 2.529 122.903 120.400 -0.044 0.000 2.391 476 K HA 0.329 4.640 4.320 -0.015 0.000 0.197 476 K C 0.091 176.628 176.600 -0.106 0.000 1.087 476 K CA 0.736 56.972 56.287 -0.085 0.000 1.012 476 K CB 0.074 32.486 32.500 -0.147 0.000 0.925 476 K HN 0.686 nan 8.250 nan 0.000 0.547 477 D N -1.386 118.958 120.400 -0.093 0.000 2.734 477 D HA 0.376 5.007 4.640 -0.015 0.000 0.224 477 D C -2.047 174.228 176.300 -0.042 0.000 1.222 477 D CA -0.196 53.768 54.000 -0.060 0.000 0.761 477 D CB 2.162 42.937 40.800 -0.042 0.000 1.569 477 D HN -0.038 nan 8.370 nan 0.000 0.477 478 V N 2.048 121.960 119.914 -0.004 0.000 2.577 478 V HA 0.855 4.966 4.120 -0.015 0.000 0.303 478 V C -0.066 176.063 176.094 0.059 0.000 1.042 478 V CA -0.499 61.814 62.300 0.021 0.000 0.872 478 V CB 1.046 32.874 31.823 0.009 0.000 0.998 478 V HN 0.628 nan 8.190 nan 0.000 0.423 479 Y N 0.580 120.952 120.300 0.120 0.000 2.499 479 Y HA 0.854 5.395 4.550 -0.015 0.000 0.347 479 Y C -0.736 175.292 175.900 0.215 0.000 0.987 479 Y CA -1.281 56.927 58.100 0.180 0.000 1.044 479 Y CB 2.010 40.603 38.460 0.222 0.000 1.245 479 Y HN 0.714 nan 8.280 nan 0.000 0.461 480 D N 1.939 122.439 120.400 0.168 0.000 2.472 480 D HA 0.147 4.778 4.640 -0.015 0.000 0.248 480 D C -0.027 176.343 176.300 0.116 0.000 1.271 480 D CA 0.020 54.086 54.000 0.111 0.000 0.888 480 D CB 0.308 41.134 40.800 0.043 0.000 1.337 480 D HN 0.687 nan 8.370 nan 0.000 0.526 481 D N 1.520 122.036 120.400 0.194 0.000 2.378 481 D HA 0.081 4.712 4.640 -0.015 0.000 0.222 481 D C 1.428 177.779 176.300 0.085 0.000 0.980 481 D CA 1.162 55.255 54.000 0.155 0.000 0.907 481 D CB 0.211 41.151 40.800 0.233 0.000 0.899 481 D HN 0.564 nan 8.370 nan 0.000 0.527 482 G N -0.209 108.619 108.800 0.046 0.000 2.981 482 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.199 482 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.199 482 G C 1.440 176.310 174.900 -0.050 0.000 1.586 482 G CA 0.822 45.922 45.100 0.001 0.000 1.162 482 G HN 0.655 nan 8.290 nan 0.000 0.538 483 K N 0.346 120.706 120.400 -0.066 0.000 2.044 483 K HA 0.380 4.691 4.320 -0.015 0.000 0.204 483 K C 1.106 177.483 176.600 -0.372 0.000 1.049 483 K CA 1.835 57.999 56.287 -0.205 0.000 0.945 483 K CB -0.507 31.878 32.500 -0.193 0.000 0.724 483 K HN 0.841 nan 8.250 nan 0.000 0.440 484 H N -1.913 117.073 119.070 -0.139 0.000 2.621 484 H HA 0.586 5.133 4.556 -0.015 0.000 0.360 484 H C -1.050 174.010 175.328 -0.445 0.000 1.163 484 H CA -0.879 54.983 56.048 -0.310 0.000 1.194 484 H CB 2.383 31.885 29.762 -0.434 0.000 1.649 484 H HN 0.053 nan 8.280 nan 0.000 0.532 485 V N 2.744 122.476 119.914 -0.303 0.000 2.483 485 V HA 0.191 4.302 4.120 -0.015 0.000 0.295 485 V C -0.981 174.859 176.094 -0.424 0.000 1.035 485 V CA -0.682 61.454 62.300 -0.272 0.000 0.896 485 V CB 0.778 32.532 31.823 -0.116 0.000 0.986 485 V HN 0.661 nan 8.190 nan 0.000 0.447 486 Y N 4.565 124.867 120.300 0.003 0.000 2.402 486 Y HA 0.552 5.093 4.550 -0.015 0.000 0.332 486 Y C -0.004 175.860 175.900 -0.061 0.000 0.960 486 Y CA -0.668 57.411 58.100 -0.035 0.000 1.228 486 Y CB 1.061 39.490 38.460 -0.050 0.000 1.120 486 Y HN 0.387 nan 8.280 nan 0.000 0.491 487 L N 5.102 126.353 121.223 0.047 0.000 2.259 487 L HA 0.430 4.761 4.340 -0.015 0.000 0.288 487 L C -0.544 176.306 176.870 -0.033 0.000 1.051 487 L CA -0.873 53.969 54.840 0.003 0.000 0.824 487 L CB 0.547 42.607 42.059 0.002 0.000 1.206 487 L HN 0.349 nan 8.230 nan 0.000 0.429 488 V N 2.721 122.575 119.914 -0.099 0.000 2.432 488 V HA 0.476 4.587 4.120 -0.015 0.000 0.275 488 V C 0.589 176.632 176.094 -0.086 0.000 1.043 488 V CA -0.259 61.932 62.300 -0.180 0.000 0.925 488 V CB 1.240 32.798 31.823 -0.442 0.000 0.985 488 V HN 0.914 nan 8.190 nan 0.000 0.466 489 T N 1.101 115.658 114.554 0.004 0.000 2.804 489 T HA 0.580 4.921 4.350 -0.015 0.000 0.290 489 T C -0.446 174.369 174.700 0.192 0.000 1.099 489 T CA -1.020 61.124 62.100 0.074 0.000 1.011 489 T CB 1.697 70.603 68.868 0.065 0.000 1.291 489 T HN 0.716 nan 8.240 nan 0.000 0.523 490 E N 0.745 121.052 120.200 0.179 0.000 2.413 490 E HA 0.341 4.682 4.350 -0.015 0.000 0.263 490 E C -0.555 176.113 176.600 0.114 0.000 1.015 490 E CA -0.895 55.608 56.400 0.173 0.000 0.916 490 E CB 0.375 30.145 29.700 0.116 0.000 0.947 490 E HN 0.489 nan 8.360 nan 0.000 0.440 491 L N 3.407 124.671 121.223 0.069 0.000 2.313 491 L HA 0.130 4.461 4.340 -0.015 0.000 0.282 491 L C -0.412 176.484 176.870 0.042 0.000 1.092 491 L CA -0.132 54.736 54.840 0.047 0.000 0.831 491 L CB 0.798 42.863 42.059 0.011 0.000 1.159 491 L HN 0.608 nan 8.230 nan 0.000 0.442 492 M N 6.161 125.792 119.600 0.053 0.000 2.775 492 M HA 0.204 4.675 4.480 -0.015 0.000 0.313 492 M C 1.000 177.335 176.300 0.057 0.000 1.429 492 M CA 0.455 55.792 55.300 0.061 0.000 1.494 492 M CB -0.214 32.424 32.600 0.063 0.000 1.274 492 M HN 0.622 nan 8.290 nan 0.000 0.491 493 R N 0.707 121.236 120.500 0.050 0.000 2.189 493 R HA 0.015 4.346 4.340 -0.015 0.000 0.218 493 R C 1.862 178.191 176.300 0.047 0.000 1.074 493 R CA 0.998 57.120 56.100 0.036 0.000 0.991 493 R CB -0.055 30.256 30.300 0.018 0.000 0.883 493 R HN 0.787 nan 8.270 nan 0.000 0.457 494 G N 0.612 109.464 108.800 0.086 0.000 2.920 494 G HA2 0.220 4.171 3.960 -0.015 0.000 0.208 494 G HA3 0.220 4.171 3.960 -0.015 0.000 0.208 494 G C 0.682 175.664 174.900 0.138 0.000 1.159 494 G CA 0.289 45.451 45.100 0.104 0.000 0.784 494 G HN 0.500 nan 8.290 nan 0.000 0.535 495 G N 0.096 108.961 108.800 0.109 0.000 2.692 495 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.248 495 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.248 495 G C -0.175 174.797 174.900 0.120 0.000 1.340 495 G CA -0.189 44.965 45.100 0.090 0.000 0.896 495 G HN 0.510 nan 8.290 nan 0.000 0.570 496 E N -0.413 119.830 120.200 0.072 0.000 2.373 496 E HA 0.345 4.686 4.350 -0.015 0.000 0.263 496 E C 1.575 178.213 176.600 0.063 0.000 1.073 496 E CA -0.281 56.139 56.400 0.034 0.000 0.894 496 E CB 1.241 30.942 29.700 0.001 0.000 1.008 496 E HN 0.561 nan 8.360 nan 0.000 0.420 497 L N 3.131 124.332 121.223 -0.037 0.000 1.978 497 L HA -0.281 4.050 4.340 -0.015 0.000 0.218 497 L C 1.871 178.748 176.870 0.011 0.000 1.075 497 L CA 1.910 56.723 54.840 -0.045 0.000 0.767 497 L CB -0.467 41.507 42.059 -0.142 0.000 0.890 497 L HN 0.662 nan 8.230 nan 0.000 0.434 498 L N -0.789 120.404 121.223 -0.050 0.000 2.083 498 L HA -0.224 4.107 4.340 -0.015 0.000 0.209 498 L C 2.322 179.129 176.870 -0.104 0.000 1.083 498 L CA 1.333 56.113 54.840 -0.099 0.000 0.752 498 L CB -0.949 41.062 42.059 -0.081 0.000 0.899 498 L HN 0.359 nan 8.230 nan 0.000 0.433 499 D N 0.133 120.504 120.400 -0.049 0.000 2.133 499 D HA -0.217 4.414 4.640 -0.015 0.000 0.195 499 D C 2.137 178.395 176.300 -0.070 0.000 0.997 499 D CA 1.364 55.335 54.000 -0.048 0.000 0.840 499 D CB 0.048 40.843 40.800 -0.008 0.000 0.947 499 D HN 0.111 nan 8.370 nan 0.000 0.452 500 K N 0.645 121.029 120.400 -0.027 0.000 1.991 500 K HA 0.023 4.334 4.320 -0.015 0.000 0.207 500 K C 2.148 178.657 176.600 -0.152 0.000 1.045 500 K CA 0.594 56.847 56.287 -0.058 0.000 0.937 500 K CB -0.358 32.156 32.500 0.024 0.000 0.720 500 K HN 0.277 nan 8.250 nan 0.000 0.438 501 I N -1.697 118.730 120.570 -0.239 0.000 3.001 501 I HA -0.026 4.135 4.170 -0.015 0.000 0.268 501 I C 0.869 176.599 176.117 -0.645 0.000 1.267 501 I CA 0.826 61.773 61.300 -0.588 0.000 1.472 501 I CB 0.068 37.431 38.000 -1.062 0.000 1.089 501 I HN -0.040 nan 8.210 nan 0.000 0.468 502 L N 0.191 121.127 121.223 -0.477 0.000 2.554 502 L HA 0.199 4.530 4.340 -0.015 0.000 0.225 502 L C 2.145 178.676 176.870 -0.565 0.000 1.104 502 L CA 0.628 55.084 54.840 -0.639 0.000 0.866 502 L CB -0.293 41.474 42.059 -0.486 0.000 1.047 502 L HN 0.112 nan 8.230 nan 0.000 0.468 503 R N -1.330 119.001 120.500 -0.280 0.000 2.450 503 R HA 0.258 4.589 4.340 -0.015 0.000 0.149 503 R C 0.815 177.075 176.300 -0.066 0.000 1.895 503 R CA 0.211 56.230 56.100 -0.135 0.000 1.488 503 R CB -0.525 29.722 30.300 -0.089 0.000 1.316 503 R HN 0.401 nan 8.270 nan 0.000 0.474 504 Q N 1.521 121.284 119.800 -0.062 0.000 2.294 504 Q HA 0.346 4.677 4.340 -0.015 0.000 0.256 504 Q C -0.220 175.767 176.000 -0.022 0.000 0.907 504 Q CA 0.350 56.134 55.803 -0.032 0.000 0.954 504 Q CB 0.116 28.828 28.738 -0.044 0.000 1.102 504 Q HN 0.119 nan 8.270 nan 0.000 0.429 505 K N 0.680 121.082 120.400 0.004 0.000 2.561 505 K HA 0.201 4.512 4.320 -0.015 0.000 0.254 505 K C -1.612 175.084 176.600 0.161 0.000 0.942 505 K CA -0.830 55.496 56.287 0.065 0.000 0.818 505 K CB 1.196 33.712 32.500 0.026 0.000 1.306 505 K HN 0.076 nan 8.250 nan 0.000 0.435 506 F N 4.527 124.528 119.950 0.084 0.000 2.578 506 F HA 0.340 4.858 4.527 -0.015 0.000 0.376 506 F C -1.148 174.782 175.800 0.216 0.000 1.085 506 F CA 0.626 58.695 58.000 0.114 0.000 1.260 506 F CB 0.328 39.359 39.000 0.051 0.000 1.095 506 F HN 0.459 nan 8.300 nan 0.000 0.573 507 F N 6.295 125.812 119.950 -0.723 0.000 2.730 507 F HA 0.415 4.933 4.527 -0.016 0.000 0.335 507 F C -0.782 174.752 175.800 -0.443 0.000 1.212 507 F CA -0.321 57.453 58.000 -0.376 0.000 1.016 507 F CB 1.009 39.906 39.000 -0.173 0.000 1.290 507 F HN 0.575 nan 8.300 nan 0.000 0.495 508 S N 2.691 118.012 115.700 -0.631 0.000 2.810 508 S HA 0.464 4.925 4.470 -0.015 0.000 0.315 508 S C 0.709 175.070 174.600 -0.398 0.000 1.138 508 S CA -0.725 57.244 58.200 -0.386 0.000 0.889 508 S CB 1.673 64.781 63.200 -0.153 0.000 1.236 508 S HN 0.617 nan 8.310 nan 0.000 0.548 509 E N 0.283 120.393 120.200 -0.149 0.000 2.160 509 E HA -0.183 4.158 4.350 -0.015 0.000 0.195 509 E C 2.118 178.615 176.600 -0.172 0.000 0.991 509 E CA 0.906 57.301 56.400 -0.008 0.000 0.810 509 E CB -0.164 29.641 29.700 0.174 0.000 0.742 509 E HN 0.548 nan 8.360 nan 0.000 0.466 510 R N 1.166 121.573 120.500 -0.155 0.000 2.070 510 R HA -0.198 4.133 4.340 -0.015 0.000 0.233 510 R C 1.821 178.121 176.300 -0.000 0.000 1.137 510 R CA 1.732 57.773 56.100 -0.098 0.000 0.945 510 R CB 0.040 30.348 30.300 0.013 0.000 0.845 510 R HN -0.003 nan 8.270 nan 0.000 0.430 511 E N 0.250 120.377 120.200 -0.121 0.000 2.153 511 E HA -0.105 4.236 4.350 -0.015 0.000 0.194 511 E C 1.718 178.238 176.600 -0.134 0.000 0.988 511 E CA 1.307 57.640 56.400 -0.112 0.000 0.811 511 E CB -0.172 29.384 29.700 -0.239 0.000 0.746 511 E HN 0.486 nan 8.360 nan 0.000 0.466 512 A N 0.224 122.806 122.820 -0.397 0.000 1.898 512 A HA -0.186 4.125 4.320 -0.015 0.000 0.216 512 A C 2.317 180.000 177.584 0.165 0.000 1.181 512 A CA 1.747 53.789 52.037 0.008 0.000 0.620 512 A CB -0.817 18.273 19.000 0.149 0.000 0.819 512 A HN 0.259 nan 8.150 nan 0.000 0.442 513 S N -1.473 114.093 115.700 -0.223 0.000 2.399 513 S HA -0.130 4.331 4.470 -0.015 0.000 0.231 513 S C 1.662 176.160 174.600 -0.170 0.000 1.022 513 S CA 1.403 59.269 58.200 -0.556 0.000 0.983 513 S CB -0.558 61.946 63.200 -1.160 0.000 0.803 513 S HN 0.473 nan 8.310 nan 0.000 0.480 514 F N 0.903 120.814 119.950 -0.066 0.000 2.186 514 F HA -0.024 4.495 4.527 -0.014 0.000 0.299 514 F C 2.352 178.225 175.800 0.122 0.000 1.090 514 F CA 0.950 58.986 58.000 0.060 0.000 1.307 514 F CB -0.498 38.529 39.000 0.045 0.000 1.019 514 F HN 0.057 nan 8.300 nan 0.000 0.489 515 V N -0.253 119.855 119.914 0.322 0.000 2.307 515 V HA -0.271 3.840 4.120 -0.015 0.000 0.245 515 V C 2.285 178.498 176.094 0.199 0.000 1.045 515 V CA 1.563 64.019 62.300 0.260 0.000 1.024 515 V CB -0.638 31.366 31.823 0.302 0.000 0.651 515 V HN 0.250 nan 8.190 nan 0.000 0.449 516 L N -0.335 121.026 121.223 0.229 0.000 2.046 516 L HA -0.217 4.114 4.340 -0.015 0.000 0.208 516 L C 2.429 179.416 176.870 0.195 0.000 1.077 516 L CA 2.278 57.243 54.840 0.209 0.000 0.747 516 L CB -0.955 41.294 42.059 0.317 0.000 0.896 516 L HN 0.494 nan 8.230 nan 0.000 0.432 517 H N -1.657 117.446 119.070 0.055 0.000 2.326 517 H HA -0.149 4.397 4.556 -0.016 0.000 0.301 517 H C 1.798 177.153 175.328 0.044 0.000 1.081 517 H CA 1.632 57.687 56.048 0.011 0.000 1.334 517 H CB 0.315 30.020 29.762 -0.096 0.000 1.385 517 H HN 0.379 nan 8.280 nan 0.000 0.504 518 T N 1.731 116.313 114.554 0.047 0.000 2.652 518 T HA -0.138 4.203 4.350 -0.015 0.000 0.267 518 T C 2.076 176.782 174.700 0.009 0.000 1.039 518 T CA 1.337 63.434 62.100 -0.005 0.000 1.153 518 T CB -0.087 68.823 68.868 0.071 0.000 0.863 518 T HN 0.216 nan 8.240 nan 0.000 0.428 519 I N 1.550 122.136 120.570 0.027 0.000 2.252 519 I HA -0.017 4.144 4.170 -0.015 0.000 0.245 519 I C 2.909 179.014 176.117 -0.020 0.000 1.102 519 I CA 1.248 62.542 61.300 -0.011 0.000 1.385 519 I CB -1.857 36.130 38.000 -0.020 0.000 1.064 519 I HN 0.331 nan 8.210 nan 0.000 0.414 520 G N 0.398 109.211 108.800 0.022 0.000 2.443 520 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.219 520 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.219 520 G C 1.810 176.717 174.900 0.012 0.000 1.131 520 G CA 0.502 45.612 45.100 0.017 0.000 0.775 520 G HN 0.358 nan 8.290 nan 0.000 0.547 521 K N 0.343 120.757 120.400 0.025 0.000 2.062 521 K HA -0.091 4.220 4.320 -0.015 0.000 0.205 521 K C 2.706 179.339 176.600 0.056 0.000 1.051 521 K CA 1.716 58.025 56.287 0.037 0.000 0.941 521 K CB -0.306 32.169 32.500 -0.042 0.000 0.719 521 K HN 0.343 nan 8.250 nan 0.000 0.440 522 T N -1.131 113.417 114.554 -0.010 0.000 2.857 522 T HA -0.056 4.285 4.350 -0.015 0.000 0.266 522 T C 1.941 176.581 174.700 -0.100 0.000 1.048 522 T CA 1.228 63.235 62.100 -0.156 0.000 1.139 522 T CB -0.241 68.404 68.868 -0.371 0.000 0.874 522 T HN 0.005 nan 8.240 nan 0.000 0.455 523 V N 1.696 121.530 119.914 -0.134 0.000 2.343 523 V HA -0.124 3.987 4.120 -0.015 0.000 0.247 523 V C 2.726 178.611 176.094 -0.347 0.000 1.051 523 V CA 2.341 64.482 62.300 -0.265 0.000 1.036 523 V CB -0.759 30.875 31.823 -0.315 0.000 0.654 523 V HN 0.664 nan 8.190 nan 0.000 0.451 524 E N -0.668 119.433 120.200 -0.165 0.000 2.077 524 E HA -0.286 4.055 4.350 -0.015 0.000 0.193 524 E C 2.204 178.822 176.600 0.030 0.000 0.989 524 E CA 1.713 58.077 56.400 -0.060 0.000 0.800 524 E CB -0.263 29.458 29.700 0.034 0.000 0.746 524 E HN 0.703 nan 8.360 nan 0.000 0.452 525 Y N 1.286 121.562 120.300 -0.040 0.000 2.114 525 Y HA -0.220 4.322 4.550 -0.013 0.000 0.284 525 Y C 1.991 177.853 175.900 -0.065 0.000 1.143 525 Y CA 1.769 59.865 58.100 -0.006 0.000 1.135 525 Y CB -0.442 38.053 38.460 0.059 0.000 0.980 525 Y HN 0.018 nan 8.280 nan 0.000 0.499 526 L N -0.595 120.489 121.223 -0.233 0.000 1.989 526 L HA -0.327 4.004 4.340 -0.015 0.000 0.211 526 L C 2.575 179.348 176.870 -0.161 0.000 1.071 526 L CA 2.032 56.677 54.840 -0.326 0.000 0.749 526 L CB -0.953 41.058 42.059 -0.081 0.000 0.890 526 L HN 0.379 nan 8.230 nan 0.000 0.431 527 H N -0.837 118.147 119.070 -0.143 0.000 2.353 527 H HA -0.186 4.361 4.556 -0.014 0.000 0.298 527 H C 2.547 177.811 175.328 -0.106 0.000 1.103 527 H CA 1.379 57.376 56.048 -0.085 0.000 1.293 527 H CB -0.001 29.746 29.762 -0.025 0.000 1.372 527 H HN 0.454 nan 8.280 nan 0.000 0.501 528 S N 0.575 116.273 115.700 -0.003 0.000 2.442 528 S HA -0.128 4.333 4.470 -0.015 0.000 0.236 528 S C 1.718 176.254 174.600 -0.107 0.000 1.007 528 S CA 0.828 59.006 58.200 -0.037 0.000 0.965 528 S CB 0.077 63.263 63.200 -0.023 0.000 0.773 528 S HN 0.357 nan 8.310 nan 0.000 0.504 529 Q N 0.569 120.217 119.800 -0.253 0.000 2.360 529 Q HA 0.270 4.601 4.340 -0.015 0.000 0.202 529 Q C 1.322 177.262 176.000 -0.100 0.000 0.915 529 Q CA 0.611 56.274 55.803 -0.233 0.000 0.943 529 Q CB 0.165 28.570 28.738 -0.556 0.000 1.064 529 Q HN 0.820 nan 8.270 nan 0.000 0.511 530 G N 0.381 109.140 108.800 -0.068 0.000 2.136 530 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.242 530 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.242 530 G C -0.012 174.884 174.900 -0.006 0.000 0.989 530 G CA 0.229 45.321 45.100 -0.013 0.000 0.682 530 G HN 0.208 nan 8.290 nan 0.000 0.522 531 V N 1.143 121.032 119.914 -0.041 0.000 2.398 531 V HA 0.671 4.782 4.120 -0.015 0.000 0.286 531 V C 0.703 176.860 176.094 0.106 0.000 1.026 531 V CA -0.340 61.973 62.300 0.023 0.000 0.868 531 V CB 1.696 33.489 31.823 -0.051 0.000 0.982 531 V HN 1.001 nan 8.190 nan 0.000 0.443 532 V N 1.771 121.749 119.914 0.107 0.000 2.513 532 V HA 0.502 4.613 4.120 -0.015 0.000 0.299 532 V C 0.949 177.151 176.094 0.180 0.000 1.035 532 V CA -0.379 62.007 62.300 0.143 0.000 0.889 532 V CB 1.488 33.331 31.823 0.033 0.000 0.988 532 V HN 0.878 nan 8.190 nan 0.000 0.440 533 H N 4.263 123.394 119.070 0.101 0.000 2.384 533 H HA 0.113 4.659 4.556 -0.016 0.000 0.300 533 H C 1.448 176.787 175.328 0.019 0.000 1.057 533 H CA 1.849 57.890 56.048 -0.011 0.000 1.370 533 H CB 0.359 30.024 29.762 -0.161 0.000 1.417 533 H HN 0.882 nan 8.280 nan 0.000 0.527 534 R N -0.529 120.079 120.500 0.179 0.000 3.953 534 R HA -0.195 4.136 4.340 -0.015 0.000 0.448 534 R C -0.403 175.938 176.300 0.068 0.000 1.016 534 R CA 1.344 57.504 56.100 0.099 0.000 1.398 534 R CB -1.670 28.669 30.300 0.065 0.000 2.021 534 R HN 0.332 nan 8.270 nan 0.000 0.538 535 D N 0.318 120.857 120.400 0.232 0.000 2.908 535 D HA 0.222 4.853 4.640 -0.015 0.000 0.361 535 D C -0.219 176.179 176.300 0.163 0.000 1.416 535 D CA -0.209 53.867 54.000 0.127 0.000 0.796 535 D CB 0.308 41.158 40.800 0.083 0.000 1.185 535 D HN 0.127 nan 8.370 nan 0.000 0.451 536 L N 2.070 123.342 121.223 0.082 0.000 2.650 536 L HA 0.129 4.460 4.340 -0.015 0.000 0.239 536 L C 0.721 177.463 176.870 -0.213 0.000 1.412 536 L CA 0.034 54.767 54.840 -0.178 0.000 1.219 536 L CB -0.583 41.389 42.059 -0.145 0.000 1.534 536 L HN 0.068 nan 8.230 nan 0.000 0.430 537 K N -0.764 119.390 120.400 -0.411 0.000 2.118 537 K HA 0.376 4.687 4.320 -0.015 0.000 0.264 537 K C -2.135 174.287 176.600 -0.297 0.000 1.000 537 K CA -1.776 54.127 56.287 -0.640 0.000 0.929 537 K CB 0.910 32.722 32.500 -1.147 0.000 1.021 537 K HN -0.193 nan 8.250 nan 0.000 0.463 538 P HA -0.233 nan 4.420 nan 0.000 0.217 538 P C 1.176 178.409 177.300 -0.113 0.000 1.148 538 P CA 1.579 64.609 63.100 -0.118 0.000 0.828 538 P CB 0.038 31.700 31.700 -0.064 0.000 0.783 539 S N -2.030 113.602 115.700 -0.112 0.000 2.547 539 S HA -0.049 4.412 4.470 -0.015 0.000 0.235 539 S C 1.530 176.089 174.600 -0.068 0.000 0.980 539 S CA 0.753 58.908 58.200 -0.074 0.000 0.941 539 S CB -0.998 62.169 63.200 -0.054 0.000 0.763 539 S HN 0.067 nan 8.310 nan 0.000 0.532 540 N N 0.936 119.576 118.700 -0.099 0.000 2.336 540 N HA 0.357 5.088 4.740 -0.015 0.000 0.189 540 N C -0.514 174.940 175.510 -0.093 0.000 1.113 540 N CA 0.161 53.167 53.050 -0.073 0.000 0.858 540 N CB 0.210 38.654 38.487 -0.072 0.000 0.970 540 N HN 0.521 nan 8.380 nan 0.000 0.471 541 I N 1.459 121.959 120.570 -0.116 0.000 2.382 541 I HA 0.314 4.475 4.170 -0.015 0.000 0.286 541 I C -0.520 175.500 176.117 -0.162 0.000 1.002 541 I CA -0.424 60.790 61.300 -0.144 0.000 1.135 541 I CB 1.221 39.120 38.000 -0.170 0.000 1.288 541 I HN -0.304 nan 8.210 nan 0.000 0.448 542 L N 5.569 126.699 121.223 -0.153 0.000 2.283 542 L HA 0.552 4.883 4.340 -0.015 0.000 0.259 542 L C -1.235 175.517 176.870 -0.197 0.000 1.027 542 L CA -0.933 53.833 54.840 -0.123 0.000 0.828 542 L CB 1.854 43.905 42.059 -0.013 0.000 1.380 542 L HN 0.292 nan 8.230 nan 0.000 0.425 543 Y N -0.344 119.965 120.300 0.015 0.000 2.341 543 Y HA 0.221 4.762 4.550 -0.014 0.000 0.337 543 Y C 0.684 176.596 175.900 0.019 0.000 1.014 543 Y CA -0.248 57.863 58.100 0.018 0.000 1.111 543 Y CB 1.886 40.352 38.460 0.010 0.000 1.194 543 Y HN 0.232 nan 8.280 nan 0.000 0.462 544 V N 2.100 122.124 119.914 0.184 0.000 2.626 544 V HA -0.114 3.997 4.120 -0.015 0.000 0.252 544 V C 0.045 176.193 176.094 0.091 0.000 1.067 544 V CA 2.271 64.638 62.300 0.112 0.000 1.081 544 V CB -0.422 31.453 31.823 0.086 0.000 0.686 544 V HN 0.957 nan 8.190 nan 0.000 0.468 545 D N -2.485 117.977 120.400 0.103 0.000 2.610 545 D HA 0.217 4.848 4.640 -0.015 0.000 0.271 545 D C 0.172 176.470 176.300 -0.003 0.000 1.174 545 D CA -0.615 53.410 54.000 0.041 0.000 0.949 545 D CB 0.740 41.551 40.800 0.018 0.000 1.430 545 D HN 0.027 nan 8.370 nan 0.000 0.467 546 E N -0.739 119.439 120.200 -0.036 0.000 2.512 546 E HA 0.003 4.344 4.350 -0.015 0.000 0.195 546 E C 1.121 177.642 176.600 -0.133 0.000 1.083 546 E CA 0.453 56.804 56.400 -0.081 0.000 0.873 546 E CB 0.014 29.683 29.700 -0.051 0.000 0.897 546 E HN 0.475 nan 8.360 nan 0.000 0.514 547 S N -0.760 114.863 115.700 -0.129 0.000 2.436 547 S HA -0.002 4.459 4.470 -0.015 0.000 0.228 547 S C 1.877 176.351 174.600 -0.210 0.000 1.014 547 S CA 0.511 58.635 58.200 -0.127 0.000 0.950 547 S CB -0.084 63.072 63.200 -0.073 0.000 0.784 547 S HN 0.337 nan 8.310 nan 0.000 0.504 548 G N 1.657 110.204 108.800 -0.422 0.000 2.153 548 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.252 548 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.252 548 G C -0.214 174.549 174.900 -0.229 0.000 0.994 548 G CA 0.132 44.841 45.100 -0.651 0.000 0.698 548 G HN 0.570 nan 8.290 nan 0.000 0.521 549 N N 0.631 119.285 118.700 -0.077 0.000 2.518 549 N HA 0.320 5.051 4.740 -0.015 0.000 0.266 549 N C -1.061 174.560 175.510 0.184 0.000 1.196 549 N CA -1.338 51.731 53.050 0.032 0.000 0.947 549 N CB 1.213 39.706 38.487 0.009 0.000 1.098 549 N HN 0.008 nan 8.380 nan 0.000 0.450 550 P HA -0.181 nan 4.420 nan 0.000 0.216 550 P C 1.173 178.571 177.300 0.164 0.000 1.153 550 P CA 1.369 64.592 63.100 0.205 0.000 0.858 550 P CB 0.223 32.038 31.700 0.192 0.000 0.789 551 E N -0.742 119.529 120.200 0.119 0.000 2.409 551 E HA -0.131 4.210 4.350 -0.015 0.000 0.198 551 E C 1.040 177.700 176.600 0.100 0.000 1.024 551 E CA 0.969 57.423 56.400 0.089 0.000 0.861 551 E CB -1.395 28.339 29.700 0.057 0.000 0.788 551 E HN 0.244 nan 8.360 nan 0.000 0.521 552 C N 1.228 120.620 119.300 0.152 0.000 2.626 552 C HA 0.312 4.763 4.460 -0.015 0.000 0.266 552 C C 1.192 176.284 174.990 0.170 0.000 1.317 552 C CA -0.646 58.481 59.018 0.182 0.000 1.716 552 C CB -1.189 26.691 27.740 0.233 0.000 1.819 552 C HN 0.309 nan 8.230 nan 0.000 0.578 553 L N 2.344 123.617 121.223 0.083 0.000 2.490 553 L HA 0.195 4.526 4.340 -0.015 0.000 0.274 553 L C 0.354 177.206 176.870 -0.029 0.000 1.201 553 L CA 0.861 55.638 54.840 -0.106 0.000 0.869 553 L CB 0.206 42.190 42.059 -0.125 0.000 1.123 553 L HN 0.242 nan 8.230 nan 0.000 0.484 554 R N 4.230 124.694 120.500 -0.059 0.000 2.628 554 R HA 0.533 4.864 4.340 -0.015 0.000 0.288 554 R C -0.839 175.460 176.300 -0.001 0.000 0.980 554 R CA -0.772 55.336 56.100 0.014 0.000 0.891 554 R CB 1.976 32.305 30.300 0.049 0.000 1.188 554 R HN 0.524 nan 8.270 nan 0.000 0.450 555 I N 1.686 122.286 120.570 0.050 0.000 2.371 555 I HA 0.125 4.286 4.170 -0.015 0.000 0.290 555 I C 0.714 176.969 176.117 0.230 0.000 1.028 555 I CA -0.145 61.185 61.300 0.050 0.000 1.345 555 I CB 1.062 39.078 38.000 0.027 0.000 1.407 555 I HN 0.603 nan 8.210 nan 0.000 0.501 556 C N 3.028 122.427 119.300 0.164 0.000 3.580 556 C HA 0.178 4.629 4.460 -0.015 0.000 0.337 556 C C 0.481 175.638 174.990 0.278 0.000 1.412 556 C CA 0.008 59.159 59.018 0.222 0.000 1.797 556 C CB -0.524 27.281 27.740 0.109 0.000 2.470 556 C HN 0.791 nan 8.230 nan 0.000 0.691 557 D N -0.443 120.105 120.400 0.246 0.000 2.575 557 D HA 0.390 5.021 4.640 -0.015 0.000 0.250 557 D C -0.571 175.742 176.300 0.023 0.000 1.279 557 D CA -0.280 53.841 54.000 0.202 0.000 0.925 557 D CB 0.427 41.295 40.800 0.113 0.000 1.261 557 D HN 0.188 nan 8.370 nan 0.000 0.567 558 F N 2.108 122.062 119.950 0.005 0.000 2.850 558 F HA 0.338 4.856 4.527 -0.016 0.000 0.306 558 F C 1.869 177.589 175.800 -0.133 0.000 1.162 558 F CA -0.591 57.342 58.000 -0.113 0.000 1.327 558 F CB 1.356 40.358 39.000 0.003 0.000 0.953 558 F HN 0.574 nan 8.300 nan 0.000 0.507 559 G N -0.802 107.959 108.800 -0.065 0.000 2.744 559 G HA2 -0.128 3.823 3.960 -0.015 0.000 0.211 559 G HA3 -0.128 3.823 3.960 -0.015 0.000 0.211 559 G C 1.003 175.656 174.900 -0.410 0.000 1.143 559 G CA 0.555 45.525 45.100 -0.217 0.000 0.788 559 G HN 0.355 nan 8.290 nan 0.000 0.534 560 F N 0.675 120.547 119.950 -0.129 0.000 2.706 560 F HA 0.518 5.035 4.527 -0.015 0.000 0.308 560 F C 1.650 177.389 175.800 -0.102 0.000 1.095 560 F CA -0.906 57.032 58.000 -0.103 0.000 1.244 560 F CB 0.351 39.287 39.000 -0.105 0.000 1.063 560 F HN 0.102 nan 8.300 nan 0.000 0.582 561 A N 1.070 123.890 122.820 -0.000 0.000 2.531 561 A HA 0.361 4.672 4.320 -0.015 0.000 0.236 561 A C 0.244 177.891 177.584 0.104 0.000 1.062 561 A CA 0.124 52.192 52.037 0.052 0.000 0.760 561 A CB 0.205 19.320 19.000 0.192 0.000 0.995 561 A HN 0.030 nan 8.150 nan 0.000 0.501 562 K N 1.224 121.690 120.400 0.111 0.000 2.471 562 K HA 0.445 4.756 4.320 -0.015 0.000 0.252 562 K C -0.815 175.842 176.600 0.095 0.000 0.938 562 K CA -0.610 55.733 56.287 0.093 0.000 0.796 562 K CB 1.617 34.163 32.500 0.078 0.000 1.161 562 K HN 0.985 nan 8.250 nan 0.000 0.425 563 Q N 2.918 122.774 119.800 0.094 0.000 2.278 563 Q HA 0.425 4.756 4.340 -0.015 0.000 0.257 563 Q C -0.552 175.490 176.000 0.071 0.000 0.928 563 Q CA -0.556 55.306 55.803 0.097 0.000 0.932 563 Q CB 1.227 30.038 28.738 0.122 0.000 1.221 563 Q HN 0.637 nan 8.270 nan 0.000 0.434 564 L N 4.520 125.779 121.223 0.061 0.000 2.534 564 L HA 0.262 4.593 4.340 -0.015 0.000 0.271 564 L C -0.887 176.017 176.870 0.058 0.000 1.178 564 L CA 1.126 55.998 54.840 0.052 0.000 0.907 564 L CB 0.140 42.226 42.059 0.045 0.000 1.164 564 L HN 0.743 nan 8.230 nan 0.000 0.482 565 R N 3.751 124.282 120.500 0.052 0.000 2.771 565 R HA 0.782 5.113 4.340 -0.015 0.000 0.274 565 R C -0.697 175.633 176.300 0.050 0.000 0.987 565 R CA -0.646 55.484 56.100 0.049 0.000 0.908 565 R CB 1.727 32.051 30.300 0.040 0.000 1.213 565 R HN 0.827 nan 8.270 nan 0.000 0.468 566 A N 1.206 124.058 122.820 0.054 0.000 2.280 566 A HA 0.408 4.719 4.320 -0.015 0.000 0.268 566 A C 1.341 178.948 177.584 0.038 0.000 1.111 566 A CA 0.451 52.522 52.037 0.055 0.000 0.814 566 A CB 0.008 19.051 19.000 0.071 0.000 1.093 566 A HN 0.937 nan 8.150 nan 0.000 0.498 567 E N 0.344 120.564 120.200 0.034 0.000 2.160 567 E HA -0.254 4.087 4.350 -0.015 0.000 0.195 567 E C 1.057 177.670 176.600 0.021 0.000 0.991 567 E CA 1.892 58.306 56.400 0.024 0.000 0.810 567 E CB -1.023 28.689 29.700 0.020 0.000 0.742 567 E HN 0.859 nan 8.360 nan 0.000 0.466 568 N N -1.259 117.455 118.700 0.024 0.000 2.314 568 N HA 0.323 5.054 4.740 -0.015 0.000 0.200 568 N C 1.347 176.867 175.510 0.016 0.000 1.135 568 N CA 0.872 53.933 53.050 0.018 0.000 0.835 568 N CB 0.671 39.170 38.487 0.019 0.000 0.989 568 N HN 0.676 nan 8.380 nan 0.000 0.478 569 G N -0.382 108.429 108.800 0.019 0.000 2.241 569 G HA2 -0.270 3.681 3.960 -0.015 0.000 0.244 569 G HA3 -0.270 3.681 3.960 -0.015 0.000 0.244 569 G C -0.138 174.773 174.900 0.018 0.000 0.998 569 G CA 0.017 45.127 45.100 0.017 0.000 0.621 569 G HN 0.353 nan 8.290 nan 0.000 0.519 570 L N 1.750 122.985 121.223 0.019 0.000 2.601 570 L HA 0.197 4.528 4.340 -0.015 0.000 0.277 570 L C 1.376 178.259 176.870 0.021 0.000 1.219 570 L CA -0.170 54.678 54.840 0.013 0.000 0.915 570 L CB 0.362 42.427 42.059 0.010 0.000 1.160 570 L HN 0.201 nan 8.230 nan 0.000 0.494 571 L N 5.342 126.574 121.223 0.015 0.000 2.485 571 L HA 0.169 4.500 4.340 -0.015 0.000 0.275 571 L C 0.233 177.118 176.870 0.024 0.000 1.207 571 L CA 0.650 55.508 54.840 0.030 0.000 0.855 571 L CB 0.391 42.470 42.059 0.033 0.000 1.114 571 L HN 0.634 nan 8.230 nan 0.000 0.485 572 M N 1.793 121.423 119.600 0.051 0.000 2.531 572 M HA 0.342 4.813 4.480 -0.015 0.000 0.286 572 M C -0.391 175.955 176.300 0.076 0.000 1.232 572 M CA -0.628 54.714 55.300 0.069 0.000 0.877 572 M CB 2.635 35.316 32.600 0.135 0.000 1.726 572 M HN 0.623 nan 8.290 nan 0.000 0.463 573 T N -2.326 112.282 114.554 0.090 0.000 2.943 573 T HA 0.510 4.851 4.350 -0.015 0.000 0.284 573 T C -1.995 172.764 174.700 0.098 0.000 1.015 573 T CA -1.745 60.399 62.100 0.075 0.000 1.042 573 T CB 1.452 70.357 68.868 0.061 0.000 1.055 573 T HN 0.459 nan 8.240 nan 0.000 0.500 574 P HA -0.047 nan 4.420 nan 0.000 0.219 574 P C 1.354 178.694 177.300 0.066 0.000 1.146 574 P CA 0.661 63.793 63.100 0.053 0.000 0.808 574 P CB -0.325 31.395 31.700 0.033 0.000 0.779 575 C N -1.539 117.813 119.300 0.085 0.000 2.541 575 C HA -0.128 4.323 4.460 -0.015 0.000 0.282 575 C C 2.701 177.760 174.990 0.114 0.000 1.263 575 C CA 0.494 59.565 59.018 0.088 0.000 1.709 575 C CB -2.074 25.721 27.740 0.091 0.000 2.097 575 C HN 0.153 nan 8.230 nan 0.000 0.480 576 Y N 2.236 122.547 120.300 0.019 0.000 2.030 576 Y HA -0.193 4.353 4.550 -0.006 0.000 0.272 576 Y C 1.774 177.683 175.900 0.014 0.000 1.185 576 Y CA 1.860 59.970 58.100 0.017 0.000 1.120 576 Y CB -1.173 37.298 38.460 0.018 0.000 0.955 576 Y HN 0.286 nan 8.280 nan 0.000 0.495 588 R N 0.939 121.504 120.500 0.107 0.000 2.100 588 R HA 0.110 4.441 4.340 -0.015 0.000 0.220 588 R C 2.097 178.479 176.300 0.137 0.000 1.091 588 R CA 1.677 57.836 56.100 0.100 0.000 0.986 588 R CB 0.202 30.520 30.300 0.031 0.000 0.888 588 R HN 0.428 nan 8.270 nan 0.000 0.444 589 Q N -0.739 119.113 119.800 0.088 0.000 2.187 589 Q HA 0.050 4.381 4.340 -0.015 0.000 0.199 589 Q C 1.913 177.926 176.000 0.021 0.000 0.957 589 Q CA 1.391 57.215 55.803 0.036 0.000 0.857 589 Q CB 0.070 28.811 28.738 0.005 0.000 0.929 589 Q HN 0.544 nan 8.270 nan 0.000 0.453 590 G N -0.306 108.553 108.800 0.098 0.000 2.443 590 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.219 590 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.219 590 G C 1.289 176.214 174.900 0.041 0.000 1.131 590 G CA 0.475 45.647 45.100 0.121 0.000 0.775 590 G HN 0.388 nan 8.290 nan 0.000 0.547 591 Y N 1.163 121.446 120.300 -0.029 0.000 2.243 591 Y HA -0.007 4.531 4.550 -0.021 0.000 0.293 591 Y C 2.354 178.171 175.900 -0.137 0.000 1.124 591 Y CA 1.574 59.553 58.100 -0.202 0.000 1.159 591 Y CB 0.195 38.603 38.460 -0.087 0.000 1.008 591 Y HN 0.121 nan 8.280 nan 0.000 0.527 592 D N 0.336 120.788 120.400 0.087 0.000 2.117 592 D HA -0.158 4.473 4.640 -0.015 0.000 0.198 592 D C 1.862 178.094 176.300 -0.113 0.000 0.982 592 D CA 1.584 55.589 54.000 0.007 0.000 0.828 592 D CB -0.109 40.724 40.800 0.055 0.000 0.967 592 D HN 0.570 nan 8.370 nan 0.000 0.464 593 E N 0.288 120.377 120.200 -0.185 0.000 2.077 593 E HA -0.104 4.237 4.350 -0.015 0.000 0.193 593 E C 2.180 178.755 176.600 -0.042 0.000 0.989 593 E CA 0.946 57.182 56.400 -0.273 0.000 0.800 593 E CB -0.234 29.241 29.700 -0.375 0.000 0.746 593 E HN 0.234 nan 8.360 nan 0.000 0.452 594 G N 0.609 109.331 108.800 -0.130 0.000 2.462 594 G HA2 -0.290 3.661 3.960 -0.015 0.000 0.220 594 G HA3 -0.290 3.661 3.960 -0.015 0.000 0.220 594 G C 1.611 176.445 174.900 -0.111 0.000 1.121 594 G CA 0.925 45.942 45.100 -0.137 0.000 0.758 594 G HN 0.307 nan 8.290 nan 0.000 0.559 595 C N 0.315 119.500 119.300 -0.191 0.000 2.457 595 C HA 0.033 4.484 4.460 -0.015 0.000 0.278 595 C C 2.535 177.593 174.990 0.113 0.000 1.309 595 C CA 0.594 59.553 59.018 -0.098 0.000 1.735 595 C CB -0.453 27.182 27.740 -0.175 0.000 1.992 595 C HN 0.415 nan 8.230 nan 0.000 0.493 596 D N 1.223 121.699 120.400 0.127 0.000 2.117 596 D HA -0.080 4.551 4.640 -0.015 0.000 0.197 596 D C 2.024 178.416 176.300 0.153 0.000 0.987 596 D CA 1.106 55.215 54.000 0.181 0.000 0.829 596 D CB -0.280 40.706 40.800 0.310 0.000 0.961 596 D HN 0.281 nan 8.370 nan 0.000 0.460 597 I N -0.455 120.209 120.570 0.158 0.000 2.315 597 I HA -0.185 3.976 4.170 -0.015 0.000 0.248 597 I C 2.343 178.532 176.117 0.120 0.000 1.117 597 I CA 0.487 61.855 61.300 0.113 0.000 1.404 597 I CB -1.296 36.768 38.000 0.105 0.000 1.071 597 I HN 0.182 nan 8.210 nan 0.000 0.419 598 W N 2.130 123.412 121.300 -0.029 0.000 2.335 598 W HA -0.236 4.413 4.660 -0.017 0.000 0.311 598 W C 2.854 179.368 176.519 -0.008 0.000 1.213 598 W CA 2.288 59.611 57.345 -0.037 0.000 1.274 598 W CB -0.206 29.205 29.460 -0.081 0.000 1.148 598 W HN -0.038 nan 8.180 nan 0.000 0.498 599 S N 0.638 116.514 115.700 0.294 0.000 2.359 599 S HA -0.238 4.223 4.470 -0.015 0.000 0.224 599 S C 1.680 176.277 174.600 -0.005 0.000 1.035 599 S CA 1.605 59.915 58.200 0.183 0.000 1.018 599 S CB -0.815 62.557 63.200 0.287 0.000 0.876 599 S HN 0.136 nan 8.310 nan 0.000 0.448 600 L N 1.560 122.780 121.223 -0.005 0.000 2.079 600 L HA -0.067 4.264 4.340 -0.015 0.000 0.210 600 L C 2.560 179.370 176.870 -0.100 0.000 1.081 600 L CA 1.837 56.653 54.840 -0.040 0.000 0.752 600 L CB -1.644 40.405 42.059 -0.017 0.000 0.896 600 L HN 0.402 nan 8.230 nan 0.000 0.433 601 G N -0.190 108.506 108.800 -0.172 0.000 2.418 601 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.217 601 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.217 601 G C 1.564 176.262 174.900 -0.336 0.000 1.158 601 G CA 1.034 45.975 45.100 -0.265 0.000 0.771 601 G HN 0.579 nan 8.290 nan 0.000 0.545 602 I N -1.681 118.615 120.570 -0.455 0.000 2.617 602 I HA 0.159 4.320 4.170 -0.015 0.000 0.256 602 I C 2.387 178.405 176.117 -0.165 0.000 1.167 602 I CA 0.494 61.542 61.300 -0.420 0.000 1.469 602 I CB -0.208 37.449 38.000 -0.572 0.000 1.098 602 I HN 0.091 nan 8.210 nan 0.000 0.436 603 L N 1.254 122.411 121.223 -0.108 0.000 2.017 603 L HA -0.129 4.202 4.340 -0.015 0.000 0.208 603 L C 2.288 179.145 176.870 -0.022 0.000 1.073 603 L CA 1.769 56.585 54.840 -0.039 0.000 0.745 603 L CB -0.875 41.169 42.059 -0.025 0.000 0.894 603 L HN 0.367 nan 8.230 nan 0.000 0.432 604 L N -1.017 120.179 121.223 -0.046 0.000 2.013 604 L HA -0.292 4.039 4.340 -0.015 0.000 0.212 604 L C 2.428 179.252 176.870 -0.076 0.000 1.073 604 L CA 2.259 57.061 54.840 -0.062 0.000 0.753 604 L CB -1.194 40.778 42.059 -0.145 0.000 0.890 604 L HN 0.502 nan 8.230 nan 0.000 0.432 605 Y N -0.092 120.084 120.300 -0.207 0.000 2.128 605 Y HA -0.325 4.216 4.550 -0.016 0.000 0.284 605 Y C 2.425 178.226 175.900 -0.166 0.000 1.154 605 Y CA 2.603 60.600 58.100 -0.171 0.000 1.149 605 Y CB -0.484 37.778 38.460 -0.331 0.000 0.976 605 Y HN 0.263 nan 8.280 nan 0.000 0.505 606 T N 0.872 115.471 114.554 0.075 0.000 2.708 606 T HA -0.228 4.113 4.350 -0.015 0.000 0.266 606 T C 1.892 176.541 174.700 -0.085 0.000 1.037 606 T CA 1.919 64.016 62.100 -0.005 0.000 1.146 606 T CB -0.329 68.545 68.868 0.010 0.000 0.865 606 T HN 0.368 nan 8.240 nan 0.000 0.435 607 M N 0.521 120.106 119.600 -0.024 0.000 2.149 607 M HA -0.037 4.434 4.480 -0.015 0.000 0.261 607 M C 2.172 178.504 176.300 0.053 0.000 1.064 607 M CA 1.588 56.944 55.300 0.092 0.000 1.102 607 M CB -0.627 32.144 32.600 0.284 0.000 1.369 607 M HN 0.218 nan 8.290 nan 0.000 0.408 608 L N -0.792 120.348 121.223 -0.139 0.000 2.095 608 L HA -0.053 4.278 4.340 -0.015 0.000 0.204 608 L C 2.667 179.154 176.870 -0.639 0.000 1.080 608 L CA 1.021 55.665 54.840 -0.326 0.000 0.759 608 L CB -0.695 41.136 42.059 -0.381 0.000 0.914 608 L HN 0.255 nan 8.230 nan 0.000 0.439 609 A N -0.809 121.511 122.820 -0.833 0.000 2.044 609 A HA 0.302 4.613 4.320 -0.015 0.000 0.213 609 A C 1.812 179.015 177.584 -0.635 0.000 1.169 609 A CA 0.808 52.153 52.037 -1.153 0.000 0.724 609 A CB -0.157 17.907 19.000 -1.560 0.000 0.840 609 A HN 0.486 nan 8.150 nan 0.000 0.463 610 G N -1.975 106.623 108.800 -0.338 0.000 2.148 610 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.254 610 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.254 610 G C 0.022 174.971 174.900 0.082 0.000 0.981 610 G CA 0.905 45.974 45.100 -0.052 0.000 0.670 610 G HN 1.670 nan 8.290 nan 0.000 0.528 611 Y N -1.870 118.458 120.300 0.048 0.000 2.638 611 Y HA 0.758 5.299 4.550 -0.015 0.000 0.335 611 Y C 0.102 176.107 175.900 0.175 0.000 1.155 611 Y CA -1.013 57.145 58.100 0.097 0.000 1.046 611 Y CB 0.374 38.891 38.460 0.095 0.000 1.303 611 Y HN 0.639 nan 8.280 nan 0.000 0.460 612 T N -1.070 113.648 114.554 0.273 0.000 2.904 612 T HA 0.389 4.730 4.350 -0.015 0.000 0.290 612 T C -2.157 172.513 174.700 -0.050 0.000 1.018 612 T CA -1.814 60.337 62.100 0.084 0.000 1.075 612 T CB 1.403 70.300 68.868 0.049 0.000 0.986 612 T HN 0.572 nan 8.240 nan 0.000 0.523 613 P HA 0.175 nan 4.420 nan 0.000 0.227 613 P C 0.383 177.139 177.300 -0.907 0.000 1.161 613 P CA 0.565 62.892 63.100 -1.289 0.000 0.788 613 P CB -0.015 30.256 31.700 -2.382 0.000 0.822 614 F N -1.168 118.707 119.950 -0.124 0.000 2.746 614 F HA 0.548 5.065 4.527 -0.016 0.000 0.320 614 F C 0.884 176.689 175.800 0.008 0.000 1.097 614 F CA -0.539 57.443 58.000 -0.029 0.000 1.195 614 F CB 0.182 39.175 39.000 -0.011 0.000 1.056 614 F HN -0.182 nan 8.300 nan 0.000 0.562 615 A N -0.033 122.866 122.820 0.132 0.000 2.515 615 A HA 0.562 4.873 4.320 -0.015 0.000 0.298 615 A C -0.179 177.455 177.584 0.084 0.000 1.059 615 A CA -0.608 51.493 52.037 0.107 0.000 0.698 615 A CB 0.857 19.920 19.000 0.104 0.000 1.289 615 A HN 0.222 nan 8.150 nan 0.000 0.404 616 N N -0.052 118.685 118.700 0.061 0.000 2.322 616 N HA 0.403 5.134 4.740 -0.015 0.000 0.181 616 N C 0.552 176.087 175.510 0.041 0.000 1.088 616 N CA 0.564 53.637 53.050 0.037 0.000 0.885 616 N CB 0.833 39.326 38.487 0.011 0.000 1.013 616 N HN 0.948 nan 8.380 nan 0.000 0.472 617 G N -0.168 108.661 108.800 0.049 0.000 2.430 617 G HA2 0.151 4.102 3.960 -0.015 0.000 0.300 617 G HA3 0.151 4.102 3.960 -0.015 0.000 0.300 617 G C -2.574 172.355 174.900 0.049 0.000 1.330 617 G CA -0.667 44.461 45.100 0.046 0.000 0.813 617 G HN -0.292 nan 8.290 nan 0.000 0.487 618 P HA 0.111 nan 4.420 nan 0.000 0.230 618 P C 1.359 178.682 177.300 0.039 0.000 1.158 618 P CA 1.021 64.148 63.100 0.045 0.000 0.769 618 P CB 0.423 32.146 31.700 0.039 0.000 0.807 619 S N -1.164 114.556 115.700 0.034 0.000 2.575 619 S HA 0.064 4.525 4.470 -0.015 0.000 0.215 619 S C 0.388 175.005 174.600 0.029 0.000 0.966 619 S CA -0.031 58.186 58.200 0.029 0.000 0.911 619 S CB -0.648 62.566 63.200 0.023 0.000 0.780 619 S HN 0.154 nan 8.310 nan 0.000 0.514 620 D N 3.228 123.649 120.400 0.036 0.000 2.424 620 D HA 0.148 4.779 4.640 -0.015 0.000 0.244 620 D C 0.645 176.965 176.300 0.032 0.000 1.134 620 D CA 0.440 54.462 54.000 0.036 0.000 0.881 620 D CB 0.812 41.641 40.800 0.048 0.000 1.191 620 D HN 0.246 nan 8.370 nan 0.000 0.445 621 T N 0.206 114.776 114.554 0.026 0.000 2.904 621 T HA 0.262 4.603 4.350 -0.015 0.000 0.290 621 T C -1.784 172.925 174.700 0.015 0.000 1.018 621 T CA -1.536 60.575 62.100 0.019 0.000 1.075 621 T CB 1.379 70.255 68.868 0.014 0.000 0.986 621 T HN 0.033 nan 8.240 nan 0.000 0.523 622 P HA -0.111 nan 4.420 nan 0.000 0.216 622 P C 1.148 178.441 177.300 -0.011 0.000 1.150 622 P CA 1.160 64.258 63.100 -0.004 0.000 0.843 622 P CB 0.054 31.749 31.700 -0.008 0.000 0.787 623 E N -0.226 119.970 120.200 -0.006 0.000 2.072 623 E HA -0.166 4.175 4.350 -0.015 0.000 0.191 623 E C 1.994 178.593 176.600 -0.003 0.000 0.985 623 E CA 1.063 57.458 56.400 -0.009 0.000 0.801 623 E CB -0.628 29.069 29.700 -0.006 0.000 0.750 623 E HN 0.414 nan 8.360 nan 0.000 0.452 624 E N 0.357 120.563 120.200 0.009 0.000 2.051 624 E HA -0.166 4.175 4.350 -0.015 0.000 0.192 624 E C 2.101 178.719 176.600 0.031 0.000 0.991 624 E CA 1.008 57.421 56.400 0.022 0.000 0.799 624 E CB -0.129 29.589 29.700 0.030 0.000 0.748 624 E HN 0.271 nan 8.360 nan 0.000 0.449 625 I N 0.787 121.373 120.570 0.027 0.000 2.286 625 I HA -0.242 3.919 4.170 -0.015 0.000 0.245 625 I C 2.255 178.355 176.117 -0.028 0.000 1.104 625 I CA 0.893 62.215 61.300 0.037 0.000 1.397 625 I CB -0.098 37.923 38.000 0.035 0.000 1.072 625 I HN 0.077 nan 8.210 nan 0.000 0.417 626 L N -0.117 121.071 121.223 -0.058 0.000 2.141 626 L HA -0.144 4.187 4.340 -0.015 0.000 0.209 626 L C 2.539 179.353 176.870 -0.095 0.000 1.094 626 L CA 1.160 55.935 54.840 -0.108 0.000 0.763 626 L CB -0.835 41.167 42.059 -0.095 0.000 0.908 626 L HN 0.244 nan 8.230 nan 0.000 0.437 627 T N -0.601 113.925 114.554 -0.046 0.000 2.746 627 T HA -0.149 4.192 4.350 -0.015 0.000 0.267 627 T C 2.039 176.731 174.700 -0.013 0.000 1.039 627 T CA 1.151 63.234 62.100 -0.028 0.000 1.142 627 T CB -0.122 68.743 68.868 -0.006 0.000 0.866 627 T HN 0.302 nan 8.240 nan 0.000 0.444 628 R N 0.440 120.954 120.500 0.023 0.000 2.073 628 R HA 0.059 4.390 4.340 -0.015 0.000 0.234 628 R C 2.503 178.818 176.300 0.026 0.000 1.134 628 R CA 1.222 57.392 56.100 0.116 0.000 0.952 628 R CB -0.562 29.894 30.300 0.261 0.000 0.850 628 R HN 0.373 nan 8.270 nan 0.000 0.433 629 I N 0.307 120.705 120.570 -0.286 0.000 2.163 629 I HA -0.214 3.947 4.170 -0.015 0.000 0.243 629 I C 2.585 178.537 176.117 -0.276 0.000 1.085 629 I CA 1.584 62.493 61.300 -0.652 0.000 1.347 629 I CB -0.761 36.829 38.000 -0.684 0.000 1.044 629 I HN 0.348 nan 8.210 nan 0.000 0.408 630 G N 0.516 109.209 108.800 -0.178 0.000 2.442 630 G HA2 -0.313 3.638 3.960 -0.015 0.000 0.219 630 G HA3 -0.313 3.638 3.960 -0.015 0.000 0.219 630 G C 1.781 176.648 174.900 -0.053 0.000 1.141 630 G CA 1.143 46.177 45.100 -0.110 0.000 0.763 630 G HN 0.519 nan 8.290 nan 0.000 0.554 631 S N 0.087 115.774 115.700 -0.022 0.000 2.442 631 S HA 0.207 4.668 4.470 -0.015 0.000 0.236 631 S C 2.049 176.658 174.600 0.016 0.000 1.007 631 S CA 1.250 59.452 58.200 0.002 0.000 0.965 631 S CB -0.587 62.627 63.200 0.022 0.000 0.773 631 S HN 1.694 nan 8.310 nan 0.000 0.504 632 G N 0.770 109.610 108.800 0.067 0.000 2.198 632 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.260 632 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.260 632 G C -0.137 174.827 174.900 0.107 0.000 1.025 632 G CA 0.581 45.761 45.100 0.133 0.000 0.769 632 G HN 0.663 nan 8.290 nan 0.000 0.507 633 K N -0.796 119.685 120.400 0.135 0.000 2.259 633 K HA 0.825 5.136 4.320 -0.015 0.000 0.249 633 K C -0.307 176.344 176.600 0.084 0.000 0.942 633 K CA -0.840 55.385 56.287 -0.103 0.000 0.816 633 K CB 1.596 34.038 32.500 -0.097 0.000 1.155 633 K HN 0.456 nan 8.250 nan 0.000 0.428 634 F N -2.712 117.217 119.950 -0.035 0.000 2.719 634 F HA 0.300 4.817 4.527 -0.017 0.000 0.309 634 F C -0.766 174.967 175.800 -0.112 0.000 1.138 634 F CA -1.231 56.683 58.000 -0.145 0.000 0.943 634 F CB 0.729 39.470 39.000 -0.431 0.000 1.304 634 F HN 0.180 nan 8.300 nan 0.000 0.445 635 T N 2.633 117.287 114.554 0.167 0.000 2.814 635 T HA 0.456 4.797 4.350 -0.015 0.000 0.297 635 T C 0.284 174.785 174.700 -0.332 0.000 0.956 635 T CA -0.113 62.009 62.100 0.036 0.000 1.123 635 T CB 0.448 69.455 68.868 0.231 0.000 0.902 635 T HN 0.613 nan 8.240 nan 0.000 0.528 636 L N 3.168 124.050 121.223 -0.568 0.000 3.289 636 L HA 0.287 4.618 4.340 -0.015 0.000 0.291 636 L C 0.382 176.924 176.870 -0.546 0.000 1.279 636 L CA -0.319 53.877 54.840 -1.074 0.000 1.025 636 L CB 0.144 41.832 42.059 -0.619 0.000 1.413 636 L HN 0.741 nan 8.230 nan 0.000 0.593 637 S N -1.771 113.782 115.700 -0.244 0.000 2.570 637 S HA 0.840 5.301 4.470 -0.015 0.000 0.270 637 S C -0.091 174.626 174.600 0.194 0.000 1.149 637 S CA -0.185 58.044 58.200 0.048 0.000 0.837 637 S CB 2.303 65.495 63.200 -0.013 0.000 1.124 637 S HN 0.377 nan 8.310 nan 0.000 0.465 638 G N 0.170 109.079 108.800 0.182 0.000 2.856 638 G HA2 0.357 4.308 3.960 -0.015 0.000 0.674 638 G HA3 0.357 4.308 3.960 -0.015 0.000 0.674 638 G C 0.954 175.986 174.900 0.221 0.000 1.519 638 G CA 0.354 45.553 45.100 0.164 0.000 0.940 638 G HN 2.667 nan 8.290 nan 0.000 0.564 639 G N 0.442 109.323 108.800 0.134 0.000 2.596 639 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.295 639 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.295 639 G C 1.141 176.070 174.900 0.049 0.000 1.240 639 G CA 1.095 46.253 45.100 0.097 0.000 0.985 639 G HN 1.845 nan 8.290 nan 0.000 0.555 640 N N 0.220 118.894 118.700 -0.044 0.000 2.223 640 N HA -0.077 4.654 4.740 -0.015 0.000 0.185 640 N C 1.888 177.285 175.510 -0.187 0.000 1.016 640 N CA 2.043 54.982 53.050 -0.185 0.000 0.863 640 N CB -0.362 37.902 38.487 -0.371 0.000 0.983 640 N HN 0.643 nan 8.380 nan 0.000 0.429 641 W N 1.474 122.767 121.300 -0.011 0.000 2.387 641 W HA -0.061 4.590 4.660 -0.014 0.000 0.272 641 W C 1.566 178.072 176.519 -0.022 0.000 1.224 641 W CA 0.208 57.529 57.345 -0.040 0.000 1.210 641 W CB -0.326 29.118 29.460 -0.026 0.000 1.125 641 W HN 0.081 nan 8.180 nan 0.000 0.572 642 N N -0.618 118.188 118.700 0.177 0.000 2.453 642 N HA -0.095 4.636 4.740 -0.015 0.000 0.183 642 N C 1.462 177.014 175.510 0.069 0.000 1.041 642 N CA 1.862 54.978 53.050 0.110 0.000 0.900 642 N CB -0.665 37.869 38.487 0.079 0.000 0.961 642 N HN 0.239 nan 8.380 nan 0.000 0.443 643 T N -3.560 111.017 114.554 0.038 0.000 3.044 643 T HA 0.287 4.628 4.350 -0.015 0.000 0.260 643 T C 0.561 175.271 174.700 0.017 0.000 1.019 643 T CA -0.321 61.791 62.100 0.019 0.000 0.921 643 T CB 0.091 68.956 68.868 -0.005 0.000 1.053 643 T HN -0.275 nan 8.240 nan 0.000 0.533 644 V N 3.769 123.700 119.914 0.028 0.000 2.649 644 V HA 0.449 4.560 4.120 -0.015 0.000 0.292 644 V C 0.885 177.039 176.094 0.101 0.000 1.055 644 V CA -0.819 61.506 62.300 0.042 0.000 1.023 644 V CB 1.301 33.128 31.823 0.007 0.000 0.992 644 V HN 0.717 nan 8.190 nan 0.000 0.480 645 S N 2.907 118.678 115.700 0.119 0.000 2.568 645 S HA 0.227 4.688 4.470 -0.015 0.000 0.282 645 S C 1.321 175.990 174.600 0.115 0.000 1.338 645 S CA 0.243 58.523 58.200 0.134 0.000 1.045 645 S CB 1.133 64.453 63.200 0.200 0.000 0.873 645 S HN 0.982 nan 8.310 nan 0.000 0.516 646 E N 1.856 122.116 120.200 0.101 0.000 2.058 646 E HA -0.175 4.166 4.350 -0.015 0.000 0.194 646 E C 2.265 178.918 176.600 0.088 0.000 0.997 646 E CA 2.066 58.513 56.400 0.079 0.000 0.801 646 E CB -1.976 27.765 29.700 0.068 0.000 0.746 646 E HN 1.081 nan 8.360 nan 0.000 0.450 647 T N -2.238 112.402 114.554 0.144 0.000 2.881 647 T HA 0.217 4.558 4.350 -0.015 0.000 0.270 647 T C 2.220 177.009 174.700 0.148 0.000 1.068 647 T CA 1.797 64.034 62.100 0.229 0.000 1.131 647 T CB -0.212 68.834 68.868 0.298 0.000 0.871 647 T HN 0.598 nan 8.240 nan 0.000 0.479 648 A N 1.654 124.438 122.820 -0.060 0.000 1.929 648 A HA 0.117 4.428 4.320 -0.015 0.000 0.216 648 A C 2.435 179.814 177.584 -0.343 0.000 1.176 648 A CA 1.196 52.877 52.037 -0.593 0.000 0.628 648 A CB -0.450 18.144 19.000 -0.676 0.000 0.816 648 A HN 0.569 nan 8.150 nan 0.000 0.444 649 K N -0.390 119.936 120.400 -0.124 0.000 2.057 649 K HA -0.174 4.137 4.320 -0.015 0.000 0.206 649 K C 1.796 178.340 176.600 -0.094 0.000 1.050 649 K CA 1.564 57.788 56.287 -0.104 0.000 0.935 649 K CB -0.225 32.243 32.500 -0.053 0.000 0.715 649 K HN 0.573 nan 8.250 nan 0.000 0.439 650 D N 0.721 121.100 120.400 -0.035 0.000 2.123 650 D HA -0.194 4.437 4.640 -0.015 0.000 0.196 650 D C 1.810 178.070 176.300 -0.067 0.000 0.992 650 D CA 0.858 54.871 54.000 0.021 0.000 0.833 650 D CB 0.072 40.964 40.800 0.153 0.000 0.954 650 D HN 0.019 nan 8.370 nan 0.000 0.455 651 L N -0.156 120.898 121.223 -0.281 0.000 2.027 651 L HA -0.045 4.286 4.340 -0.015 0.000 0.206 651 L C 2.247 178.942 176.870 -0.293 0.000 1.074 651 L CA 1.268 55.789 54.840 -0.531 0.000 0.745 651 L CB -0.633 40.901 42.059 -0.875 0.000 0.898 651 L HN 0.030 nan 8.230 nan 0.000 0.433 652 V N 0.116 119.864 119.914 -0.277 0.000 2.332 652 V HA -0.302 3.809 4.120 -0.015 0.000 0.248 652 V C 2.823 178.878 176.094 -0.064 0.000 1.055 652 V CA 1.948 64.131 62.300 -0.195 0.000 1.038 652 V CB -1.107 30.605 31.823 -0.186 0.000 0.651 652 V HN 0.781 nan 8.190 nan 0.000 0.450 653 S N -0.323 115.394 115.700 0.029 0.000 2.447 653 S HA -0.175 4.286 4.470 -0.015 0.000 0.233 653 S C 1.827 176.531 174.600 0.175 0.000 1.006 653 S CA 1.260 59.573 58.200 0.190 0.000 0.957 653 S CB -0.334 62.932 63.200 0.110 0.000 0.773 653 S HN 0.661 nan 8.310 nan 0.000 0.507 654 K N 0.251 120.704 120.400 0.090 0.000 2.314 654 K HA 0.312 4.623 4.320 -0.015 0.000 0.198 654 K C 1.997 178.656 176.600 0.099 0.000 1.045 654 K CA 0.628 56.986 56.287 0.118 0.000 0.988 654 K CB -0.145 32.396 32.500 0.068 0.000 0.783 654 K HN 0.401 nan 8.250 nan 0.000 0.484 655 M N 0.292 119.908 119.600 0.028 0.000 2.349 655 M HA -0.021 4.450 4.480 -0.015 0.000 0.266 655 M C 1.419 177.752 176.300 0.054 0.000 1.076 655 M CA 1.275 56.581 55.300 0.010 0.000 1.126 655 M CB 0.178 32.730 32.600 -0.079 0.000 1.392 655 M HN 0.068 nan 8.290 nan 0.000 0.440 656 L N -1.298 119.962 121.223 0.061 0.000 2.640 656 L HA 0.116 4.447 4.340 -0.015 0.000 0.230 656 L C 0.861 177.952 176.870 0.369 0.000 1.123 656 L CA -0.382 54.528 54.840 0.117 0.000 0.900 656 L CB -0.477 41.449 42.059 -0.222 0.000 1.146 656 L HN 0.246 nan 8.230 nan 0.000 0.484 657 H N 0.802 120.007 119.070 0.225 0.000 3.152 657 H HA -0.122 4.429 4.556 -0.009 0.000 0.319 657 H C 1.097 176.537 175.328 0.185 0.000 0.994 657 H CA 0.975 57.137 56.048 0.190 0.000 1.370 657 H CB 1.552 31.384 29.762 0.117 0.000 1.322 657 H HN -0.033 nan 8.280 nan 0.000 0.590 658 V N 4.139 124.080 119.914 0.045 0.000 2.407 658 V HA -0.186 3.925 4.120 -0.015 0.000 0.248 658 V C 0.658 176.836 176.094 0.141 0.000 1.055 658 V CA 2.162 64.515 62.300 0.089 0.000 1.049 658 V CB -0.231 31.587 31.823 -0.009 0.000 0.662 658 V HN 0.784 nan 8.190 nan 0.000 0.455 659 D N -0.466 120.121 120.400 0.312 0.000 2.365 659 D HA 0.223 4.854 4.640 -0.015 0.000 0.237 659 D C -1.566 174.819 176.300 0.142 0.000 1.190 659 D CA -2.446 51.685 54.000 0.219 0.000 0.867 659 D CB 1.491 42.435 40.800 0.240 0.000 1.050 659 D HN 0.186 nan 8.370 nan 0.000 0.491 660 P HA -0.164 nan 4.420 nan 0.000 0.217 660 P C 0.586 177.758 177.300 -0.213 0.000 1.148 660 P CA 1.122 64.114 63.100 -0.180 0.000 0.828 660 P CB 0.071 31.528 31.700 -0.404 0.000 0.783 661 H N -1.533 117.545 119.070 0.012 0.000 2.536 661 H HA 0.198 4.752 4.556 -0.003 0.000 0.276 661 H C 1.107 176.414 175.328 -0.035 0.000 1.019 661 H CA 0.686 56.735 56.048 0.002 0.000 1.159 661 H CB 0.117 29.893 29.762 0.023 0.000 1.373 661 H HN 0.361 nan 8.280 nan 0.000 0.584 662 Q N 0.005 119.800 119.800 -0.007 0.000 2.164 662 Q HA 0.161 4.492 4.340 -0.015 0.000 0.226 662 Q C 0.302 176.182 176.000 -0.200 0.000 0.813 662 Q CA -0.182 55.515 55.803 -0.177 0.000 0.978 662 Q CB 1.349 29.827 28.738 -0.433 0.000 1.149 662 Q HN 0.223 nan 8.270 nan 0.000 0.489 663 R N 0.414 120.885 120.500 -0.049 0.000 2.707 663 R HA 0.281 4.612 4.340 -0.015 0.000 0.270 663 R C -0.077 176.234 176.300 0.019 0.000 1.083 663 R CA -0.194 55.920 56.100 0.025 0.000 1.182 663 R CB 0.610 30.954 30.300 0.074 0.000 1.084 663 R HN 0.046 nan 8.270 nan 0.000 0.528 664 L N 1.030 122.277 121.223 0.040 0.000 2.452 664 L HA 0.127 4.458 4.340 -0.015 0.000 0.267 664 L C 1.016 177.923 176.870 0.062 0.000 1.188 664 L CA -0.343 54.526 54.840 0.048 0.000 0.821 664 L CB 0.464 42.555 42.059 0.053 0.000 1.102 664 L HN 0.771 nan 8.230 nan 0.000 0.470 665 T N -1.070 113.527 114.554 0.071 0.000 2.813 665 T HA 0.250 4.591 4.350 -0.015 0.000 0.297 665 T C 1.188 175.945 174.700 0.095 0.000 1.036 665 T CA -0.180 61.977 62.100 0.095 0.000 1.044 665 T CB 1.283 70.207 68.868 0.093 0.000 0.993 665 T HN 0.663 nan 8.240 nan 0.000 0.535 666 A N 1.091 123.977 122.820 0.110 0.000 1.883 666 A HA -0.118 4.193 4.320 -0.015 0.000 0.217 666 A C 2.337 179.964 177.584 0.072 0.000 1.186 666 A CA 2.130 54.202 52.037 0.060 0.000 0.624 666 A CB -1.031 17.957 19.000 -0.019 0.000 0.822 666 A HN 1.024 nan 8.150 nan 0.000 0.444 667 K N -0.433 120.017 120.400 0.083 0.000 2.044 667 K HA -0.260 4.051 4.320 -0.015 0.000 0.210 667 K C 2.153 178.803 176.600 0.084 0.000 1.049 667 K CA 1.966 58.303 56.287 0.083 0.000 0.927 667 K CB -0.274 32.274 32.500 0.080 0.000 0.713 667 K HN 0.637 nan 8.250 nan 0.000 0.443 668 Q N 0.017 119.868 119.800 0.084 0.000 2.224 668 Q HA -0.106 4.225 4.340 -0.015 0.000 0.203 668 Q C 2.097 178.165 176.000 0.114 0.000 0.970 668 Q CA 1.254 57.111 55.803 0.091 0.000 0.865 668 Q CB 0.153 28.941 28.738 0.083 0.000 0.922 668 Q HN 0.183 nan 8.270 nan 0.000 0.445 669 V N 0.936 120.911 119.914 0.101 0.000 2.323 669 V HA -0.221 3.890 4.120 -0.015 0.000 0.244 669 V C 2.024 178.200 176.094 0.137 0.000 1.041 669 V CA 1.389 63.753 62.300 0.107 0.000 1.025 669 V CB -0.350 31.516 31.823 0.071 0.000 0.656 669 V HN 0.371 nan 8.190 nan 0.000 0.451 670 L N -0.431 120.862 121.223 0.116 0.000 2.456 670 L HA -0.150 4.181 4.340 -0.015 0.000 0.224 670 L C 2.176 179.086 176.870 0.067 0.000 1.148 670 L CA 1.169 56.072 54.840 0.105 0.000 0.825 670 L CB -0.458 41.683 42.059 0.136 0.000 0.937 670 L HN 0.427 nan 8.230 nan 0.000 0.450 671 Q N -1.883 117.970 119.800 0.089 0.000 2.282 671 Q HA 0.062 4.393 4.340 -0.015 0.000 0.206 671 Q C 0.474 176.517 176.000 0.073 0.000 0.878 671 Q CA -0.163 55.676 55.803 0.060 0.000 0.944 671 Q CB 0.383 29.154 28.738 0.055 0.000 1.100 671 Q HN 0.395 nan 8.270 nan 0.000 0.509 672 H N 1.205 120.298 119.070 0.038 0.000 2.764 672 H HA 0.029 4.575 4.556 -0.017 0.000 0.341 672 H C -1.823 173.538 175.328 0.055 0.000 1.072 672 H CA -1.532 54.553 56.048 0.062 0.000 1.444 672 H CB 1.474 31.298 29.762 0.103 0.000 1.458 672 H HN -0.087 nan 8.280 nan 0.000 0.572 673 P HA -0.166 nan 4.420 nan 0.000 0.218 673 P C 1.257 178.611 177.300 0.089 0.000 1.146 673 P CA 1.128 64.166 63.100 -0.103 0.000 0.813 673 P CB -0.149 31.441 31.700 -0.184 0.000 0.778 674 W N -0.390 121.028 121.300 0.196 0.000 2.425 674 W HA -0.091 4.560 4.660 -0.016 0.000 0.277 674 W C 1.679 178.204 176.519 0.010 0.000 1.231 674 W CA 1.144 58.576 57.345 0.145 0.000 1.248 674 W CB -0.301 29.283 29.460 0.206 0.000 1.117 674 W HN -0.278 nan 8.180 nan 0.000 0.568 675 V N -0.403 119.550 119.914 0.065 0.000 2.949 675 V HA -0.127 3.984 4.120 -0.015 0.000 0.245 675 V C 2.314 178.195 176.094 -0.354 0.000 1.086 675 V CA 2.073 64.248 62.300 -0.209 0.000 1.097 675 V CB -0.468 31.316 31.823 -0.064 0.000 0.762 675 V HN 0.307 nan 8.190 nan 0.000 0.470 676 T N -2.670 111.757 114.554 -0.212 0.000 3.051 676 T HA 0.042 4.383 4.350 -0.015 0.000 0.255 676 T C 1.062 175.648 174.700 -0.189 0.000 1.085 676 T CA 0.293 62.265 62.100 -0.213 0.000 1.109 676 T CB 0.006 68.800 68.868 -0.124 0.000 0.921 676 T HN 0.446 nan 8.240 nan 0.000 0.488 677 Q N 0.622 120.318 119.800 -0.174 0.000 2.715 677 Q HA 0.349 4.680 4.340 -0.015 0.000 0.399 677 Q C 0.797 176.690 176.000 -0.178 0.000 1.017 677 Q CA -0.341 55.378 55.803 -0.140 0.000 1.077 677 Q CB 0.702 29.386 28.738 -0.089 0.000 1.350 677 Q HN 0.415 nan 8.270 nan 0.000 0.421 678 K N 0.856 121.113 120.400 -0.238 0.000 2.209 678 K HA -0.168 4.143 4.320 -0.015 0.000 0.204 678 K C 1.325 177.840 176.600 -0.142 0.000 1.048 678 K CA 1.473 57.600 56.287 -0.266 0.000 0.940 678 K CB 0.181 32.485 32.500 -0.326 0.000 0.729 678 K HN 0.479 nan 8.250 nan 0.000 0.451 679 D N 0.880 121.225 120.400 -0.092 0.000 2.310 679 D HA -0.163 4.468 4.640 -0.015 0.000 0.212 679 D C 1.189 177.463 176.300 -0.043 0.000 0.965 679 D CA 0.943 54.915 54.000 -0.047 0.000 0.879 679 D CB 0.044 40.825 40.800 -0.032 0.000 0.921 679 D HN 0.026 nan 8.370 nan 0.000 0.510 680 K N -0.361 120.004 120.400 -0.059 0.000 2.356 680 K HA 0.106 4.417 4.320 -0.015 0.000 0.195 680 K C 0.570 177.152 176.600 -0.029 0.000 1.037 680 K CA -0.388 55.878 56.287 -0.035 0.000 1.014 680 K CB 0.283 32.767 32.500 -0.027 0.000 0.815 680 K HN 0.167 nan 8.250 nan 0.000 0.507 681 L N 2.631 123.811 121.223 -0.071 0.000 2.426 681 L HA 0.144 4.475 4.340 -0.015 0.000 0.271 681 L C -2.100 174.761 176.870 -0.015 0.000 1.169 681 L CA -2.036 52.766 54.840 -0.064 0.000 0.836 681 L CB -0.340 41.595 42.059 -0.207 0.000 1.112 681 L HN -0.078 nan 8.230 nan 0.000 0.465 682 P HA 0.077 nan 4.420 nan 0.000 0.268 682 P C -0.536 176.782 177.300 0.030 0.000 1.208 682 P CA 0.027 63.146 63.100 0.032 0.000 0.777 682 P CB 0.322 32.049 31.700 0.045 0.000 0.875 683 Q N -0.645 119.190 119.800 0.059 0.000 2.118 683 Q HA 0.142 4.473 4.340 -0.015 0.000 0.219 683 Q C -0.154 175.980 176.000 0.224 0.000 0.794 683 Q CA -0.133 55.743 55.803 0.121 0.000 1.035 683 Q CB 0.394 29.193 28.738 0.101 0.000 1.177 683 Q HN 0.483 nan 8.270 nan 0.000 0.478 684 S N 0.068 115.841 115.700 0.122 0.000 2.562 684 S HA 0.292 4.753 4.470 -0.015 0.000 0.275 684 S C -0.039 174.534 174.600 -0.044 0.000 1.281 684 S CA -0.815 57.456 58.200 0.120 0.000 1.045 684 S CB 1.652 64.888 63.200 0.060 0.000 0.962 684 S HN 0.162 nan 8.310 nan 0.000 0.503 685 Q N 1.574 121.293 119.800 -0.134 0.000 2.333 685 Q HA 0.206 4.537 4.340 -0.015 0.000 0.299 685 Q C -1.030 174.876 176.000 -0.156 0.000 1.067 685 Q CA 0.463 56.053 55.803 -0.356 0.000 0.943 685 Q CB 0.061 28.643 28.738 -0.260 0.000 1.233 685 Q HN 0.727 nan 8.270 nan 0.000 0.401 686 L N 3.018 124.175 121.223 -0.109 0.000 2.326 686 L HA 0.319 4.650 4.340 -0.015 0.000 0.278 686 L C 0.187 177.038 176.870 -0.032 0.000 1.092 686 L CA -0.509 54.303 54.840 -0.046 0.000 0.810 686 L CB 1.446 43.522 42.059 0.029 0.000 1.153 686 L HN 0.644 nan 8.230 nan 0.000 0.439 687 S N 2.109 117.747 115.700 -0.103 0.000 2.564 687 S HA 0.234 4.695 4.470 -0.015 0.000 0.278 687 S C -0.388 174.156 174.600 -0.093 0.000 1.333 687 S CA -0.462 57.643 58.200 -0.157 0.000 1.048 687 S CB 0.075 63.191 63.200 -0.140 0.000 0.900 687 S HN 0.644 nan 8.310 nan 0.000 0.505 688 H N 0.687 119.731 119.070 -0.044 0.000 2.985 688 H HA 0.485 5.032 4.556 -0.015 0.000 0.360 688 H C -1.126 174.207 175.328 0.008 0.000 1.221 688 H CA -1.084 54.947 56.048 -0.028 0.000 1.121 688 H CB 0.804 30.535 29.762 -0.051 0.000 1.854 688 H HN 0.490 nan 8.280 nan 0.000 0.551 689 Q N 0.365 120.290 119.800 0.208 0.000 2.185 689 Q HA 0.119 4.450 4.340 -0.015 0.000 0.225 689 Q C -0.592 175.516 176.000 0.180 0.000 0.983 689 Q CA -0.835 55.056 55.803 0.147 0.000 0.950 689 Q CB 1.236 30.054 28.738 0.133 0.000 1.176 689 Q HN 0.628 nan 8.270 nan 0.000 0.510 690 D N 0.251 120.717 120.400 0.111 0.000 2.601 690 D HA -0.150 4.481 4.640 -0.015 0.000 0.229 690 D C 0.594 176.935 176.300 0.069 0.000 1.140 690 D CA 0.120 54.174 54.000 0.089 0.000 0.862 690 D CB 0.642 41.474 40.800 0.053 0.000 1.192 690 D HN 0.402 nan 8.370 nan 0.000 0.480 691 L N 3.127 124.373 121.223 0.039 0.000 2.056 691 L HA -0.160 4.171 4.340 -0.015 0.000 0.207 691 L C 1.914 178.788 176.870 0.007 0.000 1.078 691 L CA 1.591 56.428 54.840 -0.005 0.000 0.749 691 L CB -0.544 41.494 42.059 -0.035 0.000 0.901 691 L HN 0.508 nan 8.230 nan 0.000 0.433 692 Q N -0.343 119.467 119.800 0.017 0.000 2.119 692 Q HA -0.120 4.211 4.340 -0.015 0.000 0.201 692 Q C 2.381 178.399 176.000 0.030 0.000 0.972 692 Q CA 1.663 57.478 55.803 0.020 0.000 0.847 692 Q CB -0.487 28.262 28.738 0.019 0.000 0.903 692 Q HN 0.546 nan 8.270 nan 0.000 0.433 693 L N -0.361 120.884 121.223 0.037 0.000 2.012 693 L HA -0.188 4.143 4.340 -0.015 0.000 0.210 693 L C 2.353 179.257 176.870 0.056 0.000 1.073 693 L CA 0.953 55.820 54.840 0.045 0.000 0.748 693 L CB -0.488 41.601 42.059 0.049 0.000 0.891 693 L HN 0.038 nan 8.230 nan 0.000 0.431 694 V N -0.341 119.608 119.914 0.057 0.000 2.307 694 V HA -0.272 3.839 4.120 -0.015 0.000 0.245 694 V C 2.359 178.484 176.094 0.051 0.000 1.045 694 V CA 1.745 64.083 62.300 0.064 0.000 1.024 694 V CB -0.537 31.316 31.823 0.050 0.000 0.651 694 V HN 0.412 nan 8.190 nan 0.000 0.449 695 K N 0.394 120.814 120.400 0.033 0.000 2.148 695 K HA -0.040 4.271 4.320 -0.015 0.000 0.204 695 K C 2.236 178.865 176.600 0.049 0.000 1.050 695 K CA 1.239 57.545 56.287 0.032 0.000 0.942 695 K CB -0.528 31.980 32.500 0.014 0.000 0.724 695 K HN 0.546 nan 8.250 nan 0.000 0.446 696 G N 1.233 110.062 108.800 0.048 0.000 2.402 696 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.216 696 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.216 696 G C 1.614 176.554 174.900 0.067 0.000 1.162 696 G CA 0.817 45.949 45.100 0.053 0.000 0.777 696 G HN 0.334 nan 8.290 nan 0.000 0.539 697 A N -0.039 122.824 122.820 0.072 0.000 2.015 697 A HA 0.109 4.420 4.320 -0.015 0.000 0.219 697 A C 2.261 179.908 177.584 0.105 0.000 1.163 697 A CA 1.998 54.085 52.037 0.084 0.000 0.646 697 A CB -0.278 18.774 19.000 0.088 0.000 0.806 697 A HN 0.377 nan 8.150 nan 0.000 0.448 698 M N 0.016 119.684 119.600 0.113 0.000 2.156 698 M HA 0.082 4.553 4.480 -0.015 0.000 0.264 698 M C 2.164 178.602 176.300 0.229 0.000 1.067 698 M CA 1.580 56.981 55.300 0.168 0.000 1.131 698 M CB -0.586 32.094 32.600 0.134 0.000 1.368 698 M HN 0.351 nan 8.290 nan 0.000 0.416 699 A N -0.301 122.611 122.820 0.152 0.000 1.902 699 A HA 0.048 4.359 4.320 -0.015 0.000 0.217 699 A C 2.344 180.017 177.584 0.148 0.000 1.181 699 A CA 1.945 54.069 52.037 0.145 0.000 0.623 699 A CB -1.428 17.624 19.000 0.087 0.000 0.818 699 A HN 0.603 nan 8.150 nan 0.000 0.443 700 A N -1.001 121.886 122.820 0.111 0.000 1.972 700 A HA -0.082 4.229 4.320 -0.015 0.000 0.219 700 A C 2.258 179.892 177.584 0.084 0.000 1.169 700 A CA 2.255 54.344 52.037 0.086 0.000 0.635 700 A CB -1.157 17.884 19.000 0.069 0.000 0.810 700 A HN 0.438 nan 8.150 nan 0.000 0.446 701 T N -1.624 112.990 114.554 0.100 0.000 2.821 701 T HA -0.103 4.238 4.350 -0.015 0.000 0.267 701 T C 1.599 176.268 174.700 -0.051 0.000 1.046 701 T CA 1.600 63.722 62.100 0.037 0.000 1.139 701 T CB -0.364 68.529 68.868 0.041 0.000 0.871 701 T HN 0.585 nan 8.240 nan 0.000 0.454 702 Y N 0.590 120.931 120.300 0.069 0.000 2.475 702 Y HA 0.143 4.684 4.550 -0.016 0.000 0.289 702 Y C 2.894 178.798 175.900 0.007 0.000 1.121 702 Y CA 0.259 58.384 58.100 0.041 0.000 1.257 702 Y CB -0.111 38.371 38.460 0.037 0.000 1.026 702 Y HN 0.128 nan 8.280 nan 0.000 0.555 703 S N -0.372 115.412 115.700 0.140 0.000 2.368 703 S HA -0.167 4.294 4.470 -0.015 0.000 0.224 703 S C 2.352 176.970 174.600 0.031 0.000 1.029 703 S CA 1.029 59.276 58.200 0.079 0.000 0.988 703 S CB -0.442 62.801 63.200 0.072 0.000 0.838 703 S HN 0.487 nan 8.310 nan 0.000 0.462 704 A N 1.189 124.016 122.820 0.011 0.000 1.908 704 A HA -0.020 4.291 4.320 -0.015 0.000 0.218 704 A C 2.117 179.665 177.584 -0.061 0.000 1.181 704 A CA 1.326 53.348 52.037 -0.025 0.000 0.627 704 A CB -0.720 18.261 19.000 -0.032 0.000 0.818 704 A HN 0.540 nan 8.150 nan 0.000 0.445 705 L N -0.662 120.508 121.223 -0.088 0.000 2.056 705 L HA -0.171 4.160 4.340 -0.015 0.000 0.207 705 L C 3.094 179.909 176.870 -0.092 0.000 1.078 705 L CA 1.244 56.002 54.840 -0.137 0.000 0.749 705 L CB -0.974 40.956 42.059 -0.214 0.000 0.901 705 L HN 0.647 nan 8.230 nan 0.000 0.433 706 N N -0.422 118.250 118.700 -0.047 0.000 2.120 706 N HA -0.211 4.520 4.740 -0.015 0.000 0.188 706 N C 1.941 177.433 175.510 -0.030 0.000 1.024 706 N CA 1.782 54.804 53.050 -0.047 0.000 0.852 706 N CB -0.784 37.694 38.487 -0.014 0.000 1.003 706 N HN 0.273 nan 8.380 nan 0.000 0.424 707 S N 0.067 115.754 115.700 -0.021 0.000 2.359 707 S HA 0.031 4.492 4.470 -0.015 0.000 0.222 707 S C 1.966 176.548 174.600 -0.031 0.000 1.038 707 S CA 1.070 59.259 58.200 -0.018 0.000 1.051 707 S CB -0.844 62.346 63.200 -0.017 0.000 0.944 707 S HN 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