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 3g07_1_F DATA FIRST_RESID 431 DATA SEQUENCE DGRLRVLKPE WFRGRDVLDL GCNVGHLTLS IACKWGPSRX VGLDIDSRLI DATA SEQUENCE HSARQNIXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVP LDGADTSVFP NNVVFVTGNY VLDRDDLVEA QTPEYDVVLC DATA SEQUENCE LSLTKWVHLN WGDEGLKRXF RRIYRHLRPG GILVLEPQPW SSYGKRKTLT DATA SEQUENCE ETIYKNYYRI QLKPEQFSSY LTSPDVGFSS YELVXXXXXX XXXXXRPVYL DATA SEQUENCE FHKAR 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 431 D HA 0.000 nan 4.640 nan 0.000 0.175 431 D C 0.000 176.286 176.300 -0.024 0.000 2.045 431 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 431 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 432 G N 0.439 109.236 108.800 -0.005 0.000 2.469 432 G HA2 0.023 3.983 3.960 -0.000 0.000 0.220 432 G HA3 0.023 3.983 3.960 -0.000 0.000 0.220 432 G C 1.955 176.872 174.900 0.029 0.000 1.136 432 G CA 3.028 48.136 45.100 0.012 0.000 0.759 432 G HN 1.114 nan 8.290 nan 0.000 0.562 433 R N -0.232 120.286 120.500 0.029 0.000 2.189 433 R HA 0.386 4.726 4.340 -0.000 0.000 0.223 433 R C 2.845 179.198 176.300 0.088 0.000 1.092 433 R CA 1.770 57.900 56.100 0.051 0.000 0.989 433 R CB -1.635 28.692 30.300 0.045 0.000 0.876 433 R HN 0.930 nan 8.270 nan 0.000 0.457 434 L N -0.081 121.182 121.223 0.067 0.000 2.353 434 L HA 0.165 4.505 4.340 -0.000 0.000 0.220 434 L C 2.863 179.886 176.870 0.255 0.000 1.133 434 L CA 2.560 57.483 54.840 0.138 0.000 0.798 434 L CB -2.041 39.962 42.059 -0.093 0.000 0.922 434 L HN 0.745 nan 8.230 nan 0.000 0.445 435 R N -0.595 119.991 120.500 0.143 0.000 2.119 435 R HA 0.382 4.722 4.340 -0.000 0.000 0.222 435 R C 2.402 178.767 176.300 0.107 0.000 1.088 435 R CA 2.000 58.174 56.100 0.123 0.000 0.984 435 R CB -1.520 28.824 30.300 0.073 0.000 0.884 435 R HN 1.210 nan 8.270 nan 0.000 0.447 436 V N 0.307 120.280 119.914 0.099 0.000 2.649 436 V HA 0.519 4.639 4.120 -0.000 0.000 0.248 436 V C 1.834 177.974 176.094 0.076 0.000 1.054 436 V CA 1.375 63.718 62.300 0.071 0.000 1.073 436 V CB -0.990 30.868 31.823 0.057 0.000 0.699 436 V HN 0.702 nan 8.190 nan 0.000 0.463 437 L N 0.222 121.530 121.223 0.142 0.000 2.439 437 L HA 0.796 5.136 4.340 -0.000 0.000 0.269 437 L C 0.539 177.391 176.870 -0.030 0.000 1.179 437 L CA 0.032 54.954 54.840 0.137 0.000 0.828 437 L CB -0.940 41.313 42.059 0.325 0.000 1.106 437 L HN 0.740 nan 8.230 nan 0.000 0.467 438 K N 3.079 123.359 120.400 -0.200 0.000 2.265 438 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 438 K C -1.640 174.540 176.600 -0.700 0.000 0.994 438 K CA -1.065 54.996 56.287 -0.376 0.000 0.860 438 K CB 0.572 32.953 32.500 -0.198 0.000 1.099 438 K HN 0.752 nan 8.250 nan 0.000 0.448 439 P HA -0.294 nan 4.420 nan 0.000 0.216 439 P C 1.202 178.154 177.300 -0.580 0.000 1.153 439 P CA 1.600 63.853 63.100 -1.412 0.000 0.858 439 P CB 0.390 31.355 31.700 -1.226 0.000 0.789 440 E N -0.953 119.026 120.200 -0.369 0.000 2.267 440 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 440 E C 2.356 178.878 176.600 -0.131 0.000 0.998 440 E CA 1.692 57.977 56.400 -0.191 0.000 0.830 440 E CB -1.685 27.934 29.700 -0.136 0.000 0.751 440 E HN 0.460 nan 8.360 nan 0.000 0.491 441 W N 1.077 122.287 121.300 -0.150 0.000 2.392 441 W HA -0.013 4.647 4.660 -0.000 0.000 0.279 441 W C 2.387 178.889 176.519 -0.027 0.000 1.225 441 W CA 1.324 58.627 57.345 -0.069 0.000 1.233 441 W CB -1.162 28.260 29.460 -0.063 0.000 1.122 441 W HN 0.131 nan 8.180 nan 0.000 0.561 442 F N -0.945 118.985 119.950 -0.034 0.000 2.490 442 F HA 0.400 4.927 4.527 -0.000 0.000 0.280 442 F C 2.082 177.917 175.800 0.059 0.000 1.030 442 F CA -0.627 57.407 58.000 0.057 0.000 1.367 442 F CB -1.398 37.711 39.000 0.181 0.000 1.131 442 F HN 0.448 nan 8.300 nan 0.000 0.632 443 R N 0.803 121.322 120.500 0.032 0.000 2.614 443 R HA 0.323 4.663 4.340 -0.000 0.000 0.335 443 R C 1.477 177.796 176.300 0.032 0.000 0.859 443 R CA 0.538 56.664 56.100 0.044 0.000 1.123 443 R CB -2.109 28.192 30.300 0.003 0.000 0.887 443 R HN 1.639 nan 8.270 nan 0.000 0.407 444 G N 1.179 110.006 108.800 0.045 0.000 2.159 444 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 444 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 444 G C 0.348 175.266 174.900 0.028 0.000 0.977 444 G CA 0.452 45.571 45.100 0.032 0.000 0.652 444 G HN 0.818 nan 8.290 nan 0.000 0.531 445 R N 0.299 120.823 120.500 0.039 0.000 2.782 445 R HA 0.555 4.895 4.340 -0.000 0.000 0.258 445 R C -0.999 175.334 176.300 0.054 0.000 1.055 445 R CA -0.839 55.285 56.100 0.040 0.000 1.065 445 R CB 0.608 30.933 30.300 0.042 0.000 1.172 445 R HN 0.132 nan 8.270 nan 0.000 0.510 446 D N 1.000 121.436 120.400 0.061 0.000 2.232 446 D HA 0.326 4.966 4.640 -0.000 0.000 0.242 446 D C -0.505 175.929 176.300 0.224 0.000 1.093 446 D CA -0.277 53.787 54.000 0.106 0.000 0.845 446 D CB 1.722 42.526 40.800 0.008 0.000 1.124 446 D HN 0.026 nan 8.370 nan 0.000 0.467 447 V N 2.631 122.682 119.914 0.229 0.000 2.588 447 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 447 V C -0.560 175.471 176.094 -0.105 0.000 1.042 447 V CA -0.972 61.379 62.300 0.084 0.000 0.877 447 V CB 2.093 33.940 31.823 0.040 0.000 0.996 447 V HN 0.297 nan 8.190 nan 0.000 0.425 448 L N 3.570 124.523 121.223 -0.450 0.000 2.319 448 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 448 L C -0.619 176.028 176.870 -0.371 0.000 1.005 448 L CA -0.011 54.410 54.840 -0.699 0.000 0.828 448 L CB 1.363 42.597 42.059 -1.374 0.000 1.227 448 L HN 0.703 nan 8.230 nan 0.000 0.415 449 D N 5.284 125.538 120.400 -0.243 0.000 2.428 449 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 449 D C -0.553 175.662 176.300 -0.141 0.000 1.123 449 D CA -0.053 53.863 54.000 -0.140 0.000 0.869 449 D CB 0.342 41.109 40.800 -0.054 0.000 1.032 449 D HN 0.531 nan 8.370 nan 0.000 0.506 450 L N 3.044 124.157 121.223 -0.182 0.000 2.367 450 L HA 0.359 4.699 4.340 -0.000 0.000 0.275 450 L C 1.390 178.218 176.870 -0.070 0.000 1.129 450 L CA -0.385 54.338 54.840 -0.194 0.000 0.839 450 L CB 1.017 42.902 42.059 -0.291 0.000 1.133 450 L HN 0.697 nan 8.230 nan 0.000 0.453 451 G N 2.591 111.371 108.800 -0.033 0.000 2.374 451 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.289 451 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.289 451 G C 0.703 175.614 174.900 0.019 0.000 1.004 451 G CA 0.184 45.292 45.100 0.013 0.000 1.292 451 G HN 1.012 nan 8.290 nan 0.000 0.502 452 C N -0.220 119.101 119.300 0.034 0.000 2.618 452 C HA 0.327 4.787 4.460 -0.000 0.000 0.264 452 C C 1.601 176.614 174.990 0.038 0.000 1.334 452 C CA 0.119 59.174 59.018 0.062 0.000 1.731 452 C CB -1.322 26.508 27.740 0.149 0.000 1.852 452 C HN 1.118 nan 8.230 nan 0.000 0.566 453 N N 1.047 119.749 118.700 0.004 0.000 1.191 453 N HA -0.267 4.473 4.740 -0.000 0.000 0.120 453 N C 0.888 176.356 175.510 -0.071 0.000 0.826 453 N CA 2.979 56.008 53.050 -0.035 0.000 0.876 453 N CB -0.962 37.507 38.487 -0.030 0.000 1.050 453 N HN 0.833 nan 8.380 nan 0.000 0.603 454 V N -1.420 118.446 119.914 -0.080 0.000 3.510 454 V HA 0.355 4.475 4.120 -0.000 0.000 0.270 454 V C 1.671 177.675 176.094 -0.150 0.000 1.201 454 V CA 1.542 63.762 62.300 -0.133 0.000 1.166 454 V CB -0.608 31.157 31.823 -0.096 0.000 0.825 454 V HN 1.225 nan 8.190 nan 0.000 0.484 455 G N -1.005 107.768 108.800 -0.046 0.000 2.148 455 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.254 455 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.254 455 G C 0.700 175.666 174.900 0.109 0.000 0.981 455 G CA 1.352 46.518 45.100 0.110 0.000 0.670 455 G HN 1.364 nan 8.290 nan 0.000 0.528 456 H N -1.829 117.257 119.070 0.026 0.000 2.319 456 H HA 0.226 4.782 4.556 -0.000 0.000 0.297 456 H C 3.435 178.757 175.328 -0.010 0.000 1.097 456 H CA 4.332 60.382 56.048 0.004 0.000 1.285 456 H CB -0.653 29.097 29.762 -0.019 0.000 1.368 456 H HN 1.667 nan 8.280 nan 0.000 0.495 457 L N 0.218 121.438 121.223 -0.005 0.000 2.056 457 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 457 L C 2.996 179.850 176.870 -0.027 0.000 1.078 457 L CA 2.974 57.794 54.840 -0.034 0.000 0.749 457 L CB -1.876 40.176 42.059 -0.011 0.000 0.901 457 L HN 0.700 nan 8.230 nan 0.000 0.433 458 T N 0.277 114.859 114.554 0.048 0.000 2.699 458 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 458 T C 2.008 176.732 174.700 0.040 0.000 1.036 458 T CA 1.911 64.050 62.100 0.064 0.000 1.147 458 T CB -0.450 68.532 68.868 0.190 0.000 0.862 458 T HN 0.577 nan 8.240 nan 0.000 0.446 459 L N 0.798 122.070 121.223 0.082 0.000 2.072 459 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 459 L C 3.362 180.105 176.870 -0.213 0.000 1.079 459 L CA 1.366 56.231 54.840 0.043 0.000 0.752 459 L CB -0.990 41.142 42.059 0.122 0.000 0.906 459 L HN 0.354 nan 8.230 nan 0.000 0.436 460 S N 0.707 116.279 115.700 -0.213 0.000 2.368 460 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 460 S C 2.270 176.591 174.600 -0.467 0.000 1.030 460 S CA 2.405 60.399 58.200 -0.345 0.000 0.999 460 S CB -1.033 61.983 63.200 -0.307 0.000 0.844 460 S HN 0.237 nan 8.310 nan 0.000 0.459 461 I N 0.908 121.258 120.570 -0.366 0.000 2.202 461 I HA 0.370 4.540 4.170 -0.000 0.000 0.242 461 I C 2.912 178.940 176.117 -0.148 0.000 1.091 461 I CA 1.985 63.096 61.300 -0.315 0.000 1.368 461 I CB -1.853 36.114 38.000 -0.054 0.000 1.058 461 I HN 0.593 nan 8.210 nan 0.000 0.410 462 A N -0.944 121.815 122.820 -0.102 0.000 1.940 462 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 462 A C 2.630 180.162 177.584 -0.087 0.000 1.176 462 A CA 2.114 54.154 52.037 0.006 0.000 0.631 462 A CB -1.302 17.783 19.000 0.141 0.000 0.814 462 A HN 0.893 nan 8.150 nan 0.000 0.446 463 C N -0.949 118.074 119.300 -0.462 0.000 2.675 463 C HA 0.190 4.650 4.460 -0.000 0.000 0.285 463 C C 3.177 177.989 174.990 -0.296 0.000 1.282 463 C CA 2.521 61.153 59.018 -0.643 0.000 1.708 463 C CB -0.974 26.128 27.740 -1.063 0.000 2.134 463 C HN 0.630 nan 8.230 nan 0.000 0.494 464 K N -1.029 119.151 120.400 -0.367 0.000 2.103 464 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 464 K C 1.459 178.052 176.600 -0.012 0.000 1.048 464 K CA 1.962 58.072 56.287 -0.295 0.000 0.930 464 K CB -0.935 31.209 32.500 -0.593 0.000 0.716 464 K HN 0.856 nan 8.250 nan 0.000 0.444 465 W N -0.229 121.039 121.300 -0.053 0.000 3.005 465 W HA 0.452 5.112 4.660 0.000 0.000 0.374 465 W C 0.928 177.441 176.519 -0.010 0.000 1.076 465 W CA -0.516 56.814 57.345 -0.026 0.000 1.794 465 W CB -0.778 28.669 29.460 -0.022 0.000 1.113 465 W HN 0.493 nan 8.180 nan 0.000 0.584 466 G N 2.998 111.905 108.800 0.179 0.000 2.352 466 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.283 466 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.283 466 G C -2.542 172.429 174.900 0.119 0.000 0.946 466 G CA -0.665 44.513 45.100 0.129 0.000 1.317 466 G HN -0.051 nan 8.290 nan 0.000 0.478 467 P HA 0.235 nan 4.420 nan 0.000 0.275 467 P C 1.249 178.592 177.300 0.071 0.000 1.228 467 P CA 0.168 63.325 63.100 0.094 0.000 0.786 467 P CB 1.072 32.829 31.700 0.095 0.000 0.927 468 S N 2.456 118.187 115.700 0.052 0.000 2.399 468 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 468 S C 0.910 175.527 174.600 0.028 0.000 1.022 468 S CA 0.825 59.045 58.200 0.034 0.000 0.983 468 S CB -0.148 63.063 63.200 0.018 0.000 0.803 468 S HN 0.531 nan 8.310 nan 0.000 0.480 472 G N 3.427 112.098 108.800 -0.215 0.000 2.335 472 G HA2 0.658 4.618 3.960 -0.000 0.000 0.314 472 G HA3 0.658 4.618 3.960 -0.000 0.000 0.314 472 G C -1.233 173.747 174.900 0.134 0.000 1.129 472 G CA -0.445 44.657 45.100 0.002 0.000 0.912 472 G HN 0.665 nan 8.290 nan 0.000 0.443 473 L N 2.307 123.565 121.223 0.057 0.000 2.329 473 L HA 0.757 5.097 4.340 -0.000 0.000 0.279 473 L C -0.899 176.007 176.870 0.061 0.000 1.014 473 L CA -0.678 54.199 54.840 0.062 0.000 0.814 473 L CB 2.138 44.197 42.059 0.000 0.000 1.257 473 L HN 0.470 nan 8.230 nan 0.000 0.424 474 D N 2.689 123.134 120.400 0.074 0.000 2.655 474 D HA 0.336 4.976 4.640 -0.000 0.000 0.229 474 D C 0.560 176.894 176.300 0.057 0.000 1.229 474 D CA 0.054 54.086 54.000 0.052 0.000 0.807 474 D CB 2.426 43.246 40.800 0.034 0.000 1.514 474 D HN 0.520 nan 8.370 nan 0.000 0.444 475 I N 0.403 121.007 120.570 0.057 0.000 2.761 475 I HA -0.019 4.151 4.170 -0.000 0.000 0.261 475 I C 0.824 176.972 176.117 0.052 0.000 1.198 475 I CA 1.055 62.398 61.300 0.071 0.000 1.482 475 I CB -0.279 37.790 38.000 0.116 0.000 1.100 475 I HN 0.298 nan 8.210 nan 0.000 0.445 476 D N -0.084 120.333 120.400 0.027 0.000 2.373 476 D HA 0.276 4.916 4.640 -0.000 0.000 0.227 476 D C 1.538 177.843 176.300 0.008 0.000 1.091 476 D CA 0.468 54.473 54.000 0.008 0.000 0.840 476 D CB 1.692 42.479 40.800 -0.022 0.000 1.060 476 D HN 0.376 nan 8.370 nan 0.000 0.502 477 S N 4.007 119.715 115.700 0.014 0.000 2.447 477 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 477 S C 1.675 176.287 174.600 0.020 0.000 1.006 477 S CA 0.450 58.664 58.200 0.022 0.000 0.957 477 S CB 0.019 63.232 63.200 0.022 0.000 0.773 477 S HN 0.479 nan 8.310 nan 0.000 0.507 478 R N 0.959 121.457 120.500 -0.002 0.000 2.073 478 R HA 0.114 4.454 4.340 -0.000 0.000 0.234 478 R C 2.338 178.641 176.300 0.006 0.000 1.134 478 R CA 1.670 57.768 56.100 -0.005 0.000 0.952 478 R CB -0.692 29.591 30.300 -0.028 0.000 0.850 478 R HN 0.417 nan 8.270 nan 0.000 0.433 479 L N 0.443 121.651 121.223 -0.025 0.000 2.046 479 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 479 L C 2.380 179.189 176.870 -0.102 0.000 1.077 479 L CA 0.874 55.678 54.840 -0.059 0.000 0.747 479 L CB -0.541 41.479 42.059 -0.065 0.000 0.896 479 L HN 0.173 nan 8.230 nan 0.000 0.432 480 I N -0.126 120.400 120.570 -0.073 0.000 2.208 480 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 480 I C 2.559 178.594 176.117 -0.135 0.000 1.097 480 I CA 1.784 63.011 61.300 -0.122 0.000 1.363 480 I CB -1.229 36.773 38.000 0.002 0.000 1.051 480 I HN 0.370 nan 8.210 nan 0.000 0.413 481 H N 1.306 120.309 119.070 -0.112 0.000 2.319 481 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 481 H C 2.383 177.637 175.328 -0.125 0.000 1.092 481 H CA 2.497 58.491 56.048 -0.091 0.000 1.302 481 H CB -0.051 29.677 29.762 -0.057 0.000 1.373 481 H HN 0.390 nan 8.280 nan 0.000 0.497 482 S N 0.305 115.958 115.700 -0.078 0.000 2.399 482 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 482 S C 2.327 176.777 174.600 -0.251 0.000 1.022 482 S CA 1.288 59.407 58.200 -0.136 0.000 0.983 482 S CB -0.761 62.400 63.200 -0.065 0.000 0.803 482 S HN 0.665 nan 8.310 nan 0.000 0.480 483 A N 1.272 123.860 122.820 -0.386 0.000 1.929 483 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 483 A C 2.298 179.530 177.584 -0.587 0.000 1.176 483 A CA 1.216 52.859 52.037 -0.656 0.000 0.628 483 A CB -0.291 17.931 19.000 -1.296 0.000 0.816 483 A HN 0.553 nan 8.150 nan 0.000 0.444 484 R N -0.674 119.556 120.500 -0.451 0.000 2.115 484 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 484 R C 2.067 178.273 176.300 -0.155 0.000 1.111 484 R CA 1.217 57.213 56.100 -0.173 0.000 0.976 484 R CB -0.212 30.015 30.300 -0.123 0.000 0.870 484 R HN 0.487 nan 8.270 nan 0.000 0.445 485 Q N 0.392 120.043 119.800 -0.248 0.000 2.297 485 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 485 Q C 0.702 176.644 176.000 -0.097 0.000 0.962 485 Q CA 0.854 56.547 55.803 -0.185 0.000 0.879 485 Q CB -0.179 28.426 28.738 -0.221 0.000 0.947 485 Q HN 0.240 nan 8.270 nan 0.000 0.462 486 N N 0.594 119.238 118.700 -0.093 0.000 2.416 486 N HA 0.135 4.875 4.740 -0.000 0.000 0.215 486 N C 0.116 175.649 175.510 0.038 0.000 1.208 486 N CA 0.245 53.275 53.050 -0.033 0.000 0.834 486 N CB 0.101 38.559 38.487 -0.049 0.000 1.072 486 N HN 0.303 nan 8.380 nan 0.000 0.472 540 P HA 0.465 nan 4.420 nan 0.000 0.269 540 P C 0.987 178.286 177.300 -0.002 0.000 1.209 540 P CA -0.179 62.921 63.100 -0.000 0.000 0.776 540 P CB 0.720 32.407 31.700 -0.022 0.000 0.876 541 L N 0.523 121.745 121.223 -0.001 0.000 2.093 541 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 541 L C 0.765 177.631 176.870 -0.006 0.000 1.085 541 L CA 1.472 56.311 54.840 -0.001 0.000 0.755 541 L CB -0.567 41.492 42.059 -0.000 0.000 0.904 541 L HN 0.611 nan 8.230 nan 0.000 0.435 542 D N -4.338 116.056 120.400 -0.011 0.000 2.893 542 D HA 0.048 4.688 4.640 -0.000 0.000 0.346 542 D C 0.643 176.931 176.300 -0.019 0.000 1.402 542 D CA 0.031 54.022 54.000 -0.014 0.000 0.815 542 D CB 0.101 40.895 40.800 -0.011 0.000 1.403 542 D HN -0.169 nan 8.370 nan 0.000 0.484 543 G N -0.651 108.137 108.800 -0.020 0.000 2.509 543 G HA2 0.128 4.088 3.960 -0.000 0.000 0.218 543 G HA3 0.128 4.088 3.960 -0.000 0.000 0.218 543 G C 1.195 176.083 174.900 -0.020 0.000 1.124 543 G CA 1.009 46.095 45.100 -0.024 0.000 0.776 543 G HN 0.777 nan 8.290 nan 0.000 0.547 544 A N -0.198 122.613 122.820 -0.015 0.000 2.208 544 A HA 0.195 4.515 4.320 -0.000 0.000 0.209 544 A C 0.909 178.485 177.584 -0.012 0.000 1.161 544 A CA 0.659 52.689 52.037 -0.013 0.000 0.782 544 A CB 0.091 19.085 19.000 -0.010 0.000 0.816 544 A HN 0.241 nan 8.150 nan 0.000 0.477 545 D N 0.410 120.802 120.400 -0.013 0.000 2.485 545 D HA 0.259 4.899 4.640 -0.000 0.000 0.229 545 D C 0.660 176.952 176.300 -0.014 0.000 1.101 545 D CA 0.311 54.305 54.000 -0.010 0.000 0.906 545 D CB 0.586 41.382 40.800 -0.006 0.000 1.019 545 D HN 0.123 nan 8.370 nan 0.000 0.516 546 T N -0.762 113.784 114.554 -0.014 0.000 3.223 546 T HA 0.070 4.420 4.350 -0.000 0.000 0.259 546 T C 1.330 176.027 174.700 -0.005 0.000 1.015 546 T CA -0.023 62.066 62.100 -0.018 0.000 0.908 546 T CB -0.127 68.728 68.868 -0.023 0.000 1.054 546 T HN 0.179 nan 8.240 nan 0.000 0.567 547 S N 0.047 115.751 115.700 0.005 0.000 2.548 547 S HA 0.324 4.794 4.470 -0.000 0.000 0.215 547 S C 0.389 175.013 174.600 0.040 0.000 0.976 547 S CA -0.388 57.823 58.200 0.019 0.000 0.908 547 S CB -0.044 63.166 63.200 0.017 0.000 0.781 547 S HN 0.319 nan 8.310 nan 0.000 0.519 548 V N 1.904 121.842 119.914 0.040 0.000 2.735 548 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 548 V C -0.483 175.665 176.094 0.091 0.000 1.061 548 V CA -1.275 61.070 62.300 0.076 0.000 0.913 548 V CB 1.479 33.340 31.823 0.064 0.000 1.005 548 V HN 0.448 nan 8.190 nan 0.000 0.428 549 F N 6.783 126.732 119.950 -0.003 0.000 2.607 549 F HA 0.250 4.777 4.527 0.000 0.000 0.374 549 F C -1.421 174.376 175.800 -0.006 0.000 1.104 549 F CA -0.986 57.008 58.000 -0.009 0.000 1.296 549 F CB 1.150 40.143 39.000 -0.012 0.000 1.085 549 F HN 0.370 nan 8.300 nan 0.000 0.584 550 P HA 0.090 nan 4.420 nan 0.000 0.262 550 P C -0.012 177.009 177.300 -0.464 0.000 1.304 550 P CA 0.445 62.840 63.100 -1.175 0.000 0.859 550 P CB 0.165 31.241 31.700 -1.040 0.000 1.310 551 N N 0.969 119.530 118.700 -0.231 0.000 2.461 551 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 551 N C 0.957 176.418 175.510 -0.081 0.000 1.134 551 N CA 0.455 53.428 53.050 -0.129 0.000 0.878 551 N CB -0.550 37.889 38.487 -0.079 0.000 0.972 551 N HN 0.287 nan 8.380 nan 0.000 0.456 552 N N -0.317 118.350 118.700 -0.056 0.000 2.230 552 N HA 0.025 4.765 4.740 -0.000 0.000 0.202 552 N C -0.279 175.214 175.510 -0.027 0.000 1.119 552 N CA -0.134 52.910 53.050 -0.011 0.000 0.851 552 N CB 0.340 38.854 38.487 0.045 0.000 0.990 552 N HN -0.057 nan 8.380 nan 0.000 0.497 553 V N 0.426 120.289 119.914 -0.084 0.000 2.709 553 V HA 0.758 4.878 4.120 -0.000 0.000 0.308 553 V C -0.887 175.064 176.094 -0.239 0.000 1.062 553 V CA -0.754 61.449 62.300 -0.161 0.000 0.901 553 V CB 1.872 33.617 31.823 -0.131 0.000 1.003 553 V HN 0.136 nan 8.190 nan 0.000 0.425 554 V N 3.781 123.495 119.914 -0.333 0.000 3.159 554 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 554 V C -1.549 174.252 176.094 -0.487 0.000 1.190 554 V CA -0.880 61.250 62.300 -0.283 0.000 1.037 554 V CB 2.186 33.955 31.823 -0.090 0.000 1.060 554 V HN 0.736 nan 8.190 nan 0.000 0.437 555 F N 0.834 120.794 119.950 0.016 0.000 2.532 555 F HA 0.881 5.408 4.527 -0.000 0.000 0.321 555 F C -0.164 175.651 175.800 0.025 0.000 1.089 555 F CA -0.838 57.172 58.000 0.016 0.000 0.926 555 F CB 2.475 41.480 39.000 0.008 0.000 1.168 555 F HN 0.487 nan 8.300 nan 0.000 0.459 556 V N 0.915 120.960 119.914 0.217 0.000 2.789 556 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 556 V C -0.543 175.627 176.094 0.127 0.000 1.073 556 V CA -0.905 61.480 62.300 0.142 0.000 0.921 556 V CB 2.136 34.026 31.823 0.112 0.000 1.009 556 V HN 0.761 nan 8.190 nan 0.000 0.426 557 T N 2.788 117.403 114.554 0.101 0.000 2.767 557 T HA 0.764 5.114 4.350 -0.000 0.000 0.288 557 T C 0.267 175.013 174.700 0.076 0.000 0.963 557 T CA -0.053 62.096 62.100 0.081 0.000 1.019 557 T CB 1.257 70.164 68.868 0.065 0.000 0.923 557 T HN 1.308 nan 8.240 nan 0.000 0.468 558 G N 2.161 111.006 108.800 0.076 0.000 2.411 558 G HA2 0.371 4.331 3.960 -0.000 0.000 0.295 558 G HA3 0.371 4.331 3.960 -0.000 0.000 0.295 558 G C -1.645 173.296 174.900 0.068 0.000 1.542 558 G CA -0.959 44.185 45.100 0.072 0.000 0.814 558 G HN 0.549 nan 8.290 nan 0.000 0.557 559 N N 0.059 118.780 118.700 0.035 0.000 2.420 559 N HA 0.198 4.938 4.740 -0.000 0.000 0.249 559 N C 0.439 175.924 175.510 -0.042 0.000 1.033 559 N CA -0.806 52.229 53.050 -0.025 0.000 0.944 559 N CB 0.906 39.348 38.487 -0.074 0.000 1.113 559 N HN 0.496 nan 8.380 nan 0.000 0.502 560 Y N 3.511 123.718 120.300 -0.154 0.000 2.497 560 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 560 Y C 0.222 176.003 175.900 -0.197 0.000 1.137 560 Y CA 0.603 58.629 58.100 -0.124 0.000 1.285 560 Y CB 0.381 38.793 38.460 -0.079 0.000 0.991 560 Y HN 0.294 nan 8.280 nan 0.000 0.556 561 V N 3.434 123.138 119.914 -0.350 0.000 2.427 561 V HA 0.071 4.191 4.120 -0.000 0.000 0.268 561 V C 0.155 176.016 176.094 -0.388 0.000 1.046 561 V CA -0.595 61.419 62.300 -0.477 0.000 0.970 561 V CB 0.339 31.649 31.823 -0.854 0.000 1.001 561 V HN 0.068 nan 8.190 nan 0.000 0.476 562 L N 3.817 124.854 121.223 -0.309 0.000 2.395 562 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 562 L C 1.184 177.962 176.870 -0.154 0.000 1.133 562 L CA -0.522 54.191 54.840 -0.212 0.000 0.812 562 L CB 0.662 42.604 42.059 -0.194 0.000 1.125 562 L HN 0.519 nan 8.230 nan 0.000 0.452 563 D N 1.017 121.358 120.400 -0.097 0.000 2.178 563 D HA -0.035 4.605 4.640 -0.000 0.000 0.202 563 D C 0.462 176.745 176.300 -0.029 0.000 0.974 563 D CA 1.351 55.323 54.000 -0.046 0.000 0.841 563 D CB 0.244 41.035 40.800 -0.015 0.000 0.953 563 D HN 0.445 nan 8.370 nan 0.000 0.478 564 R N -1.306 119.171 120.500 -0.039 0.000 2.837 564 R HA 0.477 4.817 4.340 -0.000 0.000 0.271 564 R C 0.759 177.041 176.300 -0.029 0.000 0.993 564 R CA 0.100 56.187 56.100 -0.022 0.000 0.931 564 R CB 0.833 31.124 30.300 -0.014 0.000 1.206 564 R HN -0.117 nan 8.270 nan 0.000 0.474 565 D N 0.903 121.295 120.400 -0.013 0.000 2.178 565 D HA -0.183 4.457 4.640 -0.000 0.000 0.202 565 D C 1.209 177.499 176.300 -0.015 0.000 0.974 565 D CA 1.661 55.656 54.000 -0.009 0.000 0.841 565 D CB -0.419 40.387 40.800 0.010 0.000 0.953 565 D HN 0.750 nan 8.370 nan 0.000 0.478 566 D N 0.294 120.685 120.400 -0.015 0.000 2.224 566 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 566 D C 2.085 178.367 176.300 -0.030 0.000 0.965 566 D CA 0.353 54.343 54.000 -0.017 0.000 0.852 566 D CB -0.513 40.280 40.800 -0.012 0.000 0.947 566 D HN 0.502 nan 8.370 nan 0.000 0.494 567 L N 0.525 121.724 121.223 -0.041 0.000 1.994 567 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 567 L C 3.156 179.979 176.870 -0.079 0.000 1.071 567 L CA 1.563 56.367 54.840 -0.060 0.000 0.745 567 L CB -0.943 41.074 42.059 -0.070 0.000 0.892 567 L HN 0.075 nan 8.230 nan 0.000 0.431 568 V N -0.474 119.391 119.914 -0.081 0.000 2.317 568 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 568 V C 2.280 178.337 176.094 -0.062 0.000 1.065 568 V CA 2.652 64.898 62.300 -0.090 0.000 1.049 568 V CB -0.520 31.267 31.823 -0.060 0.000 0.651 568 V HN 0.288 nan 8.190 nan 0.000 0.450 569 E N -0.026 120.151 120.200 -0.038 0.000 2.482 569 E HA 0.223 4.573 4.350 -0.000 0.000 0.196 569 E C 1.957 178.539 176.600 -0.030 0.000 1.047 569 E CA 0.924 57.311 56.400 -0.021 0.000 0.869 569 E CB -0.188 29.506 29.700 -0.010 0.000 0.836 569 E HN 0.769 nan 8.360 nan 0.000 0.520 570 A N -0.203 122.588 122.820 -0.048 0.000 2.132 570 A HA 0.050 4.370 4.320 -0.000 0.000 0.213 570 A C 1.177 178.720 177.584 -0.068 0.000 1.154 570 A CA -0.071 51.936 52.037 -0.050 0.000 0.753 570 A CB -0.100 18.870 19.000 -0.050 0.000 0.826 570 A HN 0.154 nan 8.150 nan 0.000 0.469 571 Q N 1.815 121.556 119.800 -0.098 0.000 2.289 571 Q HA 0.310 4.650 4.340 -0.000 0.000 0.273 571 Q C 0.147 176.091 176.000 -0.093 0.000 1.029 571 Q CA 0.740 56.454 55.803 -0.147 0.000 0.896 571 Q CB 0.286 28.881 28.738 -0.239 0.000 1.182 571 Q HN 0.482 nan 8.270 nan 0.000 0.385 572 T N 2.329 116.838 114.554 -0.074 0.000 2.945 572 T HA 0.735 5.085 4.350 -0.000 0.000 0.286 572 T C -2.479 172.247 174.700 0.043 0.000 1.025 572 T CA -2.374 59.713 62.100 -0.021 0.000 1.039 572 T CB 1.357 70.216 68.868 -0.016 0.000 1.068 572 T HN 0.428 nan 8.240 nan 0.000 0.497 573 P HA 0.333 nan 4.420 nan 0.000 0.271 573 P C -0.034 177.317 177.300 0.085 0.000 1.216 573 P CA -0.169 62.988 63.100 0.094 0.000 0.776 573 P CB 0.591 32.291 31.700 -0.000 0.000 0.881 574 E N 0.273 120.523 120.200 0.083 0.000 2.653 574 E HA 0.097 4.447 4.350 -0.000 0.000 0.218 574 E C -0.474 175.808 176.600 -0.530 0.000 0.911 574 E CA 0.092 56.352 56.400 -0.233 0.000 1.355 574 E CB 0.341 29.851 29.700 -0.317 0.000 1.314 574 E HN 0.437 nan 8.360 nan 0.000 0.686 575 Y N 0.123 120.375 120.300 -0.079 0.000 2.570 575 Y HA 0.278 4.828 4.550 -0.000 0.000 0.345 575 Y C 0.798 176.667 175.900 -0.052 0.000 1.014 575 Y CA -0.887 57.156 58.100 -0.096 0.000 1.063 575 Y CB 1.396 39.751 38.460 -0.175 0.000 1.272 575 Y HN -0.192 nan 8.280 nan 0.000 0.477 576 D N 0.211 120.693 120.400 0.136 0.000 2.380 576 D HA 0.146 4.786 4.640 -0.000 0.000 0.212 576 D C -0.578 175.770 176.300 0.080 0.000 1.021 576 D CA 0.940 54.987 54.000 0.078 0.000 0.884 576 D CB 1.079 41.911 40.800 0.054 0.000 1.001 576 D HN 0.117 nan 8.370 nan 0.000 0.506 577 V N 1.323 121.290 119.914 0.087 0.000 2.733 577 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 577 V C -0.465 175.618 176.094 -0.018 0.000 1.084 577 V CA -0.856 61.468 62.300 0.039 0.000 0.905 577 V CB 2.953 34.796 31.823 0.033 0.000 1.010 577 V HN -0.278 nan 8.190 nan 0.000 0.424 578 V N 5.459 125.352 119.914 -0.035 0.000 2.487 578 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 578 V C -0.309 175.737 176.094 -0.081 0.000 1.028 578 V CA -0.551 61.682 62.300 -0.112 0.000 0.860 578 V CB 1.932 33.710 31.823 -0.075 0.000 0.991 578 V HN 0.655 nan 8.190 nan 0.000 0.427 579 L N 4.339 125.498 121.223 -0.106 0.000 2.264 579 L HA 0.449 4.789 4.340 -0.000 0.000 0.289 579 L C -0.168 176.664 176.870 -0.064 0.000 1.044 579 L CA -0.134 54.670 54.840 -0.060 0.000 0.807 579 L CB 1.246 43.281 42.059 -0.040 0.000 1.192 579 L HN 0.740 nan 8.230 nan 0.000 0.425 580 C N 6.285 125.572 119.300 -0.022 0.000 2.816 580 C HA 0.500 4.960 4.460 -0.000 0.000 0.255 580 C C -0.530 174.488 174.990 0.046 0.000 1.141 580 C CA -0.496 58.527 59.018 0.009 0.000 1.554 580 C CB -0.549 27.217 27.740 0.044 0.000 1.778 580 C HN 0.547 nan 8.230 nan 0.000 0.429 581 L N 4.033 125.286 121.223 0.049 0.000 2.287 581 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 581 L C 1.141 178.073 176.870 0.103 0.000 1.022 581 L CA 0.686 55.567 54.840 0.068 0.000 0.814 581 L CB 1.271 43.362 42.059 0.054 0.000 1.217 581 L HN 0.741 nan 8.230 nan 0.000 0.420 582 S N 1.293 117.067 115.700 0.123 0.000 3.641 582 S HA -0.203 4.267 4.470 -0.000 0.000 0.346 582 S C 0.800 175.547 174.600 0.246 0.000 1.074 582 S CA 1.261 59.560 58.200 0.165 0.000 1.026 582 S CB -1.798 61.502 63.200 0.168 0.000 0.908 582 S HN 0.783 nan 8.310 nan 0.000 0.479 583 L N -0.490 120.858 121.223 0.208 0.000 2.653 583 L HA 0.290 4.630 4.340 -0.000 0.000 0.230 583 L C 2.440 179.439 176.870 0.216 0.000 1.055 583 L CA 1.187 56.181 54.840 0.257 0.000 0.880 583 L CB -1.797 40.358 42.059 0.159 0.000 1.195 583 L HN 0.749 nan 8.230 nan 0.000 0.492 584 T N -2.498 112.140 114.554 0.140 0.000 2.737 584 T HA -0.316 4.034 4.350 -0.000 0.000 0.269 584 T C 1.995 176.755 174.700 0.100 0.000 1.040 584 T CA 1.957 64.101 62.100 0.072 0.000 1.142 584 T CB -0.474 68.470 68.868 0.126 0.000 0.861 584 T HN 0.635 nan 8.240 nan 0.000 0.456 585 K N 0.064 120.484 120.400 0.033 0.000 2.002 585 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 585 K C 2.118 178.628 176.600 -0.150 0.000 1.048 585 K CA 1.511 57.711 56.287 -0.145 0.000 0.930 585 K CB -0.358 31.863 32.500 -0.465 0.000 0.714 585 K HN 0.578 nan 8.250 nan 0.000 0.438 586 W N 0.427 121.781 121.300 0.089 0.000 2.374 586 W HA -0.146 4.514 4.660 0.000 0.000 0.288 586 W C 1.959 178.582 176.519 0.174 0.000 1.218 586 W CA 0.189 57.584 57.345 0.083 0.000 1.245 586 W CB -0.241 29.273 29.460 0.090 0.000 1.126 586 W HN -0.090 nan 8.180 nan 0.000 0.545 587 V N -0.826 119.352 119.914 0.441 0.000 2.407 587 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 587 V C 1.998 178.350 176.094 0.430 0.000 1.041 587 V CA 2.085 64.720 62.300 0.558 0.000 1.040 587 V CB -1.032 30.946 31.823 0.257 0.000 0.671 587 V HN 0.284 nan 8.190 nan 0.000 0.455 588 H N -0.406 118.734 119.070 0.117 0.000 2.321 588 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 588 H C 2.313 177.646 175.328 0.009 0.000 1.087 588 H CA 1.619 57.694 56.048 0.045 0.000 1.319 588 H CB 0.137 29.909 29.762 0.017 0.000 1.379 588 H HN 0.266 nan 8.280 nan 0.000 0.501 589 L N 0.181 121.443 121.223 0.065 0.000 2.072 589 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 589 L C 2.064 178.862 176.870 -0.119 0.000 1.079 589 L CA 0.849 55.634 54.840 -0.091 0.000 0.752 589 L CB -0.305 41.664 42.059 -0.151 0.000 0.906 589 L HN 0.414 nan 8.230 nan 0.000 0.436 590 N N -1.302 117.284 118.700 -0.189 0.000 2.409 590 N HA -0.109 4.631 4.740 -0.000 0.000 0.179 590 N C 0.974 175.992 175.510 -0.819 0.000 1.032 590 N CA 0.974 53.627 53.050 -0.661 0.000 0.898 590 N CB 0.334 38.093 38.487 -1.212 0.000 0.971 590 N HN 0.457 nan 8.380 nan 0.000 0.441 591 W N 0.485 121.816 121.300 0.053 0.000 2.079 591 W HA 0.283 4.943 4.660 -0.000 0.000 0.285 591 W C 0.758 177.306 176.519 0.048 0.000 0.891 591 W CA -0.105 57.263 57.345 0.038 0.000 1.308 591 W CB 0.073 29.544 29.460 0.019 0.000 1.047 591 W HN -0.134 nan 8.180 nan 0.000 0.522 592 G N 2.106 111.049 108.800 0.238 0.000 2.804 592 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.230 592 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.230 592 G C 0.507 175.574 174.900 0.279 0.000 1.386 592 G CA 0.184 45.426 45.100 0.237 0.000 0.875 592 G HN 0.040 nan 8.290 nan 0.000 0.557 593 D N 0.437 120.997 120.400 0.267 0.000 2.149 593 D HA -0.017 4.623 4.640 -0.000 0.000 0.194 593 D C 2.698 179.017 176.300 0.033 0.000 1.001 593 D CA 3.011 57.101 54.000 0.149 0.000 0.849 593 D CB -0.610 40.277 40.800 0.145 0.000 0.939 593 D HN 0.977 nan 8.370 nan 0.000 0.449 594 E N 0.653 120.896 120.200 0.073 0.000 2.038 594 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 594 E C 2.363 178.979 176.600 0.026 0.000 1.000 594 E CA 1.683 58.115 56.400 0.053 0.000 0.803 594 E CB -1.503 28.241 29.700 0.074 0.000 0.750 594 E HN 0.377 nan 8.360 nan 0.000 0.448 595 G N 0.020 108.861 108.800 0.068 0.000 2.418 595 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.217 595 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.217 595 G C 1.783 176.615 174.900 -0.113 0.000 1.158 595 G CA 1.184 46.296 45.100 0.020 0.000 0.771 595 G HN 0.459 nan 8.290 nan 0.000 0.545 596 L N 1.246 122.364 121.223 -0.176 0.000 2.072 596 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 596 L C 3.226 179.766 176.870 -0.549 0.000 1.079 596 L CA 2.673 57.213 54.840 -0.500 0.000 0.752 596 L CB -0.625 41.001 42.059 -0.722 0.000 0.906 596 L HN 0.269 nan 8.230 nan 0.000 0.436 597 K N 0.207 120.474 120.400 -0.223 0.000 2.147 597 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 597 K C 1.624 178.283 176.600 0.100 0.000 1.049 597 K CA 1.548 57.884 56.287 0.082 0.000 0.936 597 K CB -1.584 30.988 32.500 0.121 0.000 0.722 597 K HN 0.595 nan 8.250 nan 0.000 0.446 601 R N 2.019 122.728 120.500 0.349 0.000 2.081 601 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 601 R C 1.919 178.345 176.300 0.209 0.000 1.131 601 R CA 2.151 58.386 56.100 0.225 0.000 0.960 601 R CB -0.554 29.826 30.300 0.133 0.000 0.856 601 R HN 0.279 nan 8.270 nan 0.000 0.436 602 R N 0.050 120.635 120.500 0.141 0.000 2.073 602 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 602 R C 2.227 178.681 176.300 0.258 0.000 1.134 602 R CA 2.012 58.154 56.100 0.069 0.000 0.952 602 R CB -0.425 29.764 30.300 -0.184 0.000 0.850 602 R HN 0.319 nan 8.270 nan 0.000 0.433 603 I N 0.050 120.876 120.570 0.427 0.000 2.151 603 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 603 I C 2.261 178.600 176.117 0.370 0.000 1.080 603 I CA 1.666 63.254 61.300 0.480 0.000 1.339 603 I CB -0.512 37.774 38.000 0.477 0.000 1.039 603 I HN 0.298 nan 8.210 nan 0.000 0.409 604 Y N 1.863 122.282 120.300 0.198 0.000 2.128 604 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 604 Y C 2.703 178.574 175.900 -0.049 0.000 1.154 604 Y CA 1.693 59.730 58.100 -0.106 0.000 1.149 604 Y CB -0.239 38.042 38.460 -0.297 0.000 0.976 604 Y HN -0.019 nan 8.280 nan 0.000 0.505 605 R N -1.426 119.120 120.500 0.077 0.000 2.189 605 R HA -0.143 4.197 4.340 -0.000 0.000 0.223 605 R C 1.998 178.317 176.300 0.032 0.000 1.092 605 R CA 1.352 57.453 56.100 0.002 0.000 0.989 605 R CB -0.486 29.846 30.300 0.055 0.000 0.876 605 R HN 0.570 nan 8.270 nan 0.000 0.457 606 H N -0.282 118.815 119.070 0.044 0.000 2.502 606 H HA 0.135 4.691 4.556 -0.000 0.000 0.283 606 H C 0.302 175.686 175.328 0.092 0.000 1.015 606 H CA -0.086 56.036 56.048 0.123 0.000 1.298 606 H CB 0.352 30.273 29.762 0.266 0.000 1.411 606 H HN -0.034 nan 8.280 nan 0.000 0.556 607 L N 1.880 123.170 121.223 0.111 0.000 2.395 607 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 607 L C 0.300 177.119 176.870 -0.085 0.000 1.133 607 L CA -0.171 54.677 54.840 0.014 0.000 0.812 607 L CB 1.268 43.311 42.059 -0.028 0.000 1.125 607 L HN 0.216 nan 8.230 nan 0.000 0.452 608 R N 2.516 122.991 120.500 -0.042 0.000 2.528 608 R HA 0.317 4.657 4.340 -0.000 0.000 0.271 608 R C -2.314 173.939 176.300 -0.079 0.000 1.056 608 R CA -1.822 54.242 56.100 -0.061 0.000 1.117 608 R CB 0.161 30.442 30.300 -0.031 0.000 1.085 608 R HN 0.313 nan 8.270 nan 0.000 0.530 609 P HA -0.081 nan 4.420 nan 0.000 0.261 609 P C 0.500 177.792 177.300 -0.014 0.000 1.173 609 P CA 1.160 64.228 63.100 -0.053 0.000 0.760 609 P CB 0.420 32.099 31.700 -0.035 0.000 0.783 610 G N 1.825 110.634 108.800 0.015 0.000 2.176 610 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.253 610 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.253 610 G C 0.635 175.580 174.900 0.075 0.000 0.979 610 G CA -0.184 44.944 45.100 0.048 0.000 0.641 610 G HN 0.889 nan 8.290 nan 0.000 0.530 611 G N -0.622 108.210 108.800 0.054 0.000 2.606 611 G HA2 0.729 4.689 3.960 -0.000 0.000 0.252 611 G HA3 0.729 4.689 3.960 -0.000 0.000 0.252 611 G C 0.092 175.073 174.900 0.135 0.000 1.206 611 G CA 0.584 45.728 45.100 0.073 0.000 0.861 611 G HN 1.713 nan 8.290 nan 0.000 0.561 612 I N -0.015 120.620 120.570 0.109 0.000 2.828 612 I HA 0.781 4.951 4.170 -0.000 0.000 0.302 612 I C -0.817 175.328 176.117 0.046 0.000 1.101 612 I CA -1.235 60.097 61.300 0.054 0.000 1.031 612 I CB 1.630 39.609 38.000 -0.035 0.000 1.231 612 I HN 0.837 nan 8.210 nan 0.000 0.427 613 L N 5.206 126.399 121.223 -0.051 0.000 2.333 613 L HA 0.844 5.184 4.340 -0.000 0.000 0.280 613 L C -0.543 176.230 176.870 -0.162 0.000 1.004 613 L CA -0.828 53.957 54.840 -0.092 0.000 0.820 613 L CB 1.549 43.506 42.059 -0.170 0.000 1.247 613 L HN 0.580 nan 8.230 nan 0.000 0.416 614 V N 6.241 126.100 119.914 -0.091 0.000 2.364 614 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 614 V C -0.247 175.816 176.094 -0.051 0.000 1.036 614 V CA -0.338 61.918 62.300 -0.072 0.000 0.880 614 V CB 1.036 32.842 31.823 -0.029 0.000 0.991 614 V HN 0.690 nan 8.190 nan 0.000 0.460 615 L N 4.536 125.725 121.223 -0.057 0.000 2.356 615 L HA 0.576 4.916 4.340 -0.000 0.000 0.277 615 L C -0.164 176.722 176.870 0.027 0.000 0.996 615 L CA 0.152 54.984 54.840 -0.013 0.000 0.822 615 L CB 1.732 43.760 42.059 -0.052 0.000 1.256 615 L HN 0.741 nan 8.230 nan 0.000 0.413 616 E N 6.490 126.727 120.200 0.063 0.000 2.795 616 E HA 0.399 4.749 4.350 -0.000 0.000 0.226 616 E C -2.627 174.041 176.600 0.114 0.000 1.088 616 E CA -1.866 54.580 56.400 0.077 0.000 0.812 616 E CB 1.197 30.936 29.700 0.065 0.000 1.328 616 E HN 0.367 nan 8.360 nan 0.000 0.410 617 P HA 0.167 nan 4.420 nan 0.000 0.278 617 P C -0.884 176.507 177.300 0.151 0.000 1.238 617 P CA -0.432 62.803 63.100 0.225 0.000 0.794 617 P CB 0.846 32.766 31.700 0.367 0.000 0.955 618 Q N 2.716 122.594 119.800 0.130 0.000 2.340 618 Q HA 0.343 4.683 4.340 -0.000 0.000 0.249 618 Q C -2.011 174.016 176.000 0.045 0.000 0.957 618 Q CA -1.234 54.597 55.803 0.046 0.000 0.882 618 Q CB -0.530 28.177 28.738 -0.052 0.000 1.235 618 Q HN 0.365 nan 8.270 nan 0.000 0.439 619 P HA -0.079 nan 4.420 nan 0.000 0.274 619 P C -0.126 177.196 177.300 0.037 0.000 1.231 619 P CA -0.446 62.675 63.100 0.035 0.000 0.790 619 P CB 0.472 32.191 31.700 0.031 0.000 0.951 620 W N 2.398 123.641 121.300 -0.096 0.000 2.321 620 W HA -0.245 4.415 4.660 0.000 0.000 0.306 620 W C 1.387 177.843 176.519 -0.106 0.000 1.217 620 W CA 2.534 59.813 57.345 -0.110 0.000 1.257 620 W CB -1.127 28.263 29.460 -0.117 0.000 1.145 620 W HN 0.332 nan 8.180 nan 0.000 0.509 621 S N 1.080 116.874 115.700 0.157 0.000 2.399 621 S HA -0.353 4.117 4.470 -0.000 0.000 0.235 621 S C 2.271 176.819 174.600 -0.086 0.000 1.063 621 S CA 2.713 60.947 58.200 0.057 0.000 1.070 621 S CB -1.390 61.839 63.200 0.048 0.000 0.904 621 S HN 0.482 nan 8.310 nan 0.000 0.456 622 S N 0.458 116.082 115.700 -0.127 0.000 2.382 622 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 622 S C 1.829 176.247 174.600 -0.304 0.000 1.027 622 S CA 1.539 59.630 58.200 -0.181 0.000 0.991 622 S CB -1.017 62.082 63.200 -0.168 0.000 0.823 622 S HN 0.558 nan 8.310 nan 0.000 0.469 623 Y N 0.736 120.767 120.300 -0.450 0.000 2.081 623 Y HA -0.115 4.435 4.550 -0.000 0.000 0.280 623 Y C 3.115 178.730 175.900 -0.475 0.000 1.163 623 Y CA 0.050 57.789 58.100 -0.602 0.000 1.135 623 Y CB -1.402 36.440 38.460 -1.030 0.000 0.970 623 Y HN 0.576 nan 8.280 nan 0.000 0.498 624 G N -0.150 108.403 108.800 -0.411 0.000 2.529 624 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 624 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 624 G C 1.185 175.982 174.900 -0.173 0.000 1.177 624 G CA 1.109 46.059 45.100 -0.250 0.000 0.773 624 G HN 0.726 nan 8.290 nan 0.000 0.573 625 K N 0.119 120.435 120.400 -0.140 0.000 2.504 625 K HA 0.483 4.803 4.320 -0.000 0.000 0.278 625 K C 1.135 177.680 176.600 -0.091 0.000 1.025 625 K CA 1.442 57.675 56.287 -0.089 0.000 1.093 625 K CB -1.363 31.095 32.500 -0.071 0.000 0.873 625 K HN 1.957 nan 8.250 nan 0.000 0.483 626 R N 0.076 120.545 120.500 -0.051 0.000 3.188 626 R HA -0.099 4.241 4.340 -0.000 0.000 0.247 626 R C 1.207 177.470 176.300 -0.061 0.000 0.918 626 R CA 2.680 58.761 56.100 -0.032 0.000 0.629 626 R CB -2.942 27.360 30.300 0.004 0.000 1.087 626 R HN 2.250 nan 8.270 nan 0.000 0.462 627 K N -0.373 119.975 120.400 -0.087 0.000 2.551 627 K HA 0.561 4.881 4.320 -0.000 0.000 0.204 627 K C 1.751 178.319 176.600 -0.054 0.000 1.033 627 K CA 1.426 57.642 56.287 -0.118 0.000 1.187 627 K CB -0.436 31.952 32.500 -0.185 0.000 0.900 627 K HN 1.840 nan 8.250 nan 0.000 0.499 628 T N -1.764 112.776 114.554 -0.025 0.000 3.337 628 T HA 0.519 4.869 4.350 -0.000 0.000 0.299 628 T C 1.862 176.561 174.700 -0.002 0.000 0.998 628 T CA 0.617 62.715 62.100 -0.003 0.000 0.948 628 T CB -0.518 68.356 68.868 0.010 0.000 1.170 628 T HN 0.520 nan 8.240 nan 0.000 0.508 629 L N -0.175 121.046 121.223 -0.003 0.000 2.291 629 L HA 0.720 5.060 4.340 -0.000 0.000 0.214 629 L C 1.403 178.268 176.870 -0.009 0.000 1.120 629 L CA 1.736 56.578 54.840 0.004 0.000 0.799 629 L CB -1.266 40.810 42.059 0.028 0.000 0.925 629 L HN 0.900 nan 8.230 nan 0.000 0.446 630 T N -4.197 110.346 114.554 -0.018 0.000 2.885 630 T HA 0.568 4.918 4.350 -0.000 0.000 0.322 630 T C 0.723 175.408 174.700 -0.024 0.000 1.387 630 T CA 0.655 62.738 62.100 -0.028 0.000 1.041 630 T CB 0.411 69.248 68.868 -0.052 0.000 1.287 630 T HN 0.735 nan 8.240 nan 0.000 0.491 631 E N 0.577 120.765 120.200 -0.020 0.000 2.150 631 E HA 0.143 4.493 4.350 -0.000 0.000 0.193 631 E C 2.345 178.935 176.600 -0.017 0.000 0.985 631 E CA 2.580 58.974 56.400 -0.010 0.000 0.814 631 E CB -1.635 28.061 29.700 -0.007 0.000 0.752 631 E HN 1.221 nan 8.360 nan 0.000 0.466 632 T N 0.425 114.955 114.554 -0.040 0.000 2.701 632 T HA 0.130 4.480 4.350 -0.000 0.000 0.263 632 T C 2.456 177.113 174.700 -0.072 0.000 1.040 632 T CA 3.293 65.357 62.100 -0.060 0.000 1.147 632 T CB -0.860 67.948 68.868 -0.101 0.000 0.865 632 T HN 0.928 nan 8.240 nan 0.000 0.426 633 I N 0.660 121.177 120.570 -0.087 0.000 2.286 633 I HA 0.196 4.366 4.170 -0.000 0.000 0.248 633 I C 2.890 178.962 176.117 -0.075 0.000 1.115 633 I CA 2.584 63.826 61.300 -0.097 0.000 1.392 633 I CB -2.228 35.719 38.000 -0.089 0.000 1.065 633 I HN 0.764 nan 8.210 nan 0.000 0.418 634 Y N 0.289 120.571 120.300 -0.031 0.000 2.145 634 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 634 Y C 2.984 178.936 175.900 0.087 0.000 1.145 634 Y CA 3.430 61.545 58.100 0.025 0.000 1.148 634 Y CB -1.492 37.001 38.460 0.056 0.000 0.981 634 Y HN 0.654 nan 8.280 nan 0.000 0.507 635 K N 0.840 121.275 120.400 0.058 0.000 2.209 635 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 635 K C 1.892 178.532 176.600 0.067 0.000 1.048 635 K CA 2.000 58.333 56.287 0.076 0.000 0.940 635 K CB -2.235 30.288 32.500 0.038 0.000 0.729 635 K HN 1.024 nan 8.250 nan 0.000 0.451 636 N N -1.057 117.647 118.700 0.006 0.000 2.290 636 N HA -0.008 4.732 4.740 -0.000 0.000 0.179 636 N C 2.350 177.810 175.510 -0.084 0.000 1.016 636 N CA 1.648 54.684 53.050 -0.023 0.000 0.871 636 N CB -1.115 37.341 38.487 -0.050 0.000 0.987 636 N HN 0.835 nan 8.380 nan 0.000 0.431 637 Y N -0.744 119.454 120.300 -0.170 0.000 2.181 637 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 637 Y C 2.301 178.012 175.900 -0.315 0.000 1.179 637 Y CA 2.084 59.971 58.100 -0.356 0.000 1.179 637 Y CB -1.115 37.055 38.460 -0.484 0.000 0.973 637 Y HN 0.613 nan 8.280 nan 0.000 0.519 638 Y N -0.663 119.644 120.300 0.013 0.000 2.509 638 Y HA 0.203 4.753 4.550 -0.000 0.000 0.270 638 Y C 2.550 178.485 175.900 0.059 0.000 1.103 638 Y CA 0.989 59.123 58.100 0.057 0.000 1.278 638 Y CB -0.263 38.217 38.460 0.034 0.000 1.087 638 Y HN 0.331 nan 8.280 nan 0.000 0.542 639 R N 1.012 121.607 120.500 0.159 0.000 2.200 639 R HA 0.198 4.538 4.340 -0.000 0.000 0.208 639 R C 0.753 177.118 176.300 0.108 0.000 1.033 639 R CA 0.493 56.664 56.100 0.117 0.000 1.000 639 R CB -1.435 28.919 30.300 0.089 0.000 0.906 639 R HN 0.305 nan 8.270 nan 0.000 0.462 640 I N 2.195 122.821 120.570 0.093 0.000 2.752 640 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 640 I C 1.588 177.811 176.117 0.176 0.000 1.180 640 I CA 0.895 62.264 61.300 0.114 0.000 1.404 640 I CB 1.368 39.340 38.000 -0.046 0.000 1.389 640 I HN 0.572 nan 8.210 nan 0.000 0.549 641 Q N 6.695 126.590 119.800 0.159 0.000 2.171 641 Q HA 0.295 4.635 4.340 -0.000 0.000 0.218 641 Q C -0.214 175.856 176.000 0.117 0.000 0.822 641 Q CA -0.158 55.707 55.803 0.104 0.000 0.987 641 Q CB 0.655 29.435 28.738 0.070 0.000 1.144 641 Q HN 0.574 nan 8.270 nan 0.000 0.494 642 L N 1.154 122.516 121.223 0.232 0.000 2.324 642 L HA 0.725 5.065 4.340 -0.000 0.000 0.274 642 L C 0.009 177.128 176.870 0.415 0.000 1.012 642 L CA -0.806 54.194 54.840 0.266 0.000 0.859 642 L CB 0.988 43.194 42.059 0.245 0.000 1.224 642 L HN 0.181 nan 8.230 nan 0.000 0.429 643 K N 5.179 125.679 120.400 0.167 0.000 2.202 643 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 643 K C -2.147 174.230 176.600 -0.373 0.000 1.010 643 K CA -0.944 55.393 56.287 0.084 0.000 0.940 643 K CB -0.614 31.802 32.500 -0.141 0.000 0.983 643 K HN 0.560 nan 8.250 nan 0.000 0.475 644 P HA -0.217 nan 4.420 nan 0.000 0.217 644 P C 1.639 178.452 177.300 -0.812 0.000 1.151 644 P CA 2.151 64.350 63.100 -1.502 0.000 0.849 644 P CB 0.112 31.538 31.700 -0.457 0.000 0.787 645 E N -0.752 119.233 120.200 -0.359 0.000 2.219 645 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 645 E C 1.991 178.519 176.600 -0.120 0.000 0.998 645 E CA 2.082 58.374 56.400 -0.180 0.000 0.818 645 E CB -1.832 27.793 29.700 -0.126 0.000 0.741 645 E HN 0.469 nan 8.360 nan 0.000 0.477 646 Q N -1.239 118.485 119.800 -0.126 0.000 2.282 646 Q HA 0.433 4.773 4.340 -0.000 0.000 0.206 646 Q C 1.877 178.011 176.000 0.223 0.000 0.878 646 Q CA 0.408 56.238 55.803 0.046 0.000 0.944 646 Q CB -0.461 28.321 28.738 0.073 0.000 1.100 646 Q HN 0.593 nan 8.270 nan 0.000 0.509 647 F N 1.717 121.730 119.950 0.105 0.000 2.091 647 F HA -0.158 4.369 4.527 0.000 0.000 0.299 647 F C 2.995 178.785 175.800 -0.016 0.000 1.103 647 F CA 1.391 59.437 58.000 0.077 0.000 1.228 647 F CB -1.178 37.858 39.000 0.060 0.000 0.984 647 F HN 0.424 nan 8.300 nan 0.000 0.477 648 S N -0.084 115.719 115.700 0.171 0.000 2.359 648 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 648 S C 2.311 176.941 174.600 0.051 0.000 1.035 648 S CA 2.322 60.551 58.200 0.048 0.000 1.018 648 S CB -1.112 62.107 63.200 0.031 0.000 0.876 648 S HN 0.419 nan 8.310 nan 0.000 0.448 649 S N -0.464 115.292 115.700 0.094 0.000 2.382 649 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 649 S C 1.920 176.593 174.600 0.122 0.000 1.027 649 S CA 1.684 59.939 58.200 0.092 0.000 0.991 649 S CB -0.583 62.676 63.200 0.097 0.000 0.823 649 S HN 0.672 nan 8.310 nan 0.000 0.469 650 Y N 1.353 121.689 120.300 0.059 0.000 2.286 650 Y HA 0.171 4.721 4.550 -0.000 0.000 0.293 650 Y C 1.828 177.736 175.900 0.013 0.000 1.124 650 Y CA 0.783 58.922 58.100 0.064 0.000 1.178 650 Y CB -0.249 38.295 38.460 0.141 0.000 1.010 650 Y HN 0.247 nan 8.280 nan 0.000 0.536 651 L N -0.278 120.885 121.223 -0.100 0.000 2.275 651 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 651 L C 1.753 178.598 176.870 -0.042 0.000 1.119 651 L CA 1.729 56.461 54.840 -0.181 0.000 0.790 651 L CB -0.536 41.330 42.059 -0.320 0.000 0.919 651 L HN 0.337 nan 8.230 nan 0.000 0.443 652 T N -4.395 110.129 114.554 -0.051 0.000 3.145 652 T HA 0.154 4.504 4.350 -0.000 0.000 0.255 652 T C 0.678 175.337 174.700 -0.068 0.000 1.039 652 T CA -0.083 62.015 62.100 -0.003 0.000 0.928 652 T CB -0.125 68.760 68.868 0.028 0.000 1.029 652 T HN 0.226 nan 8.240 nan 0.000 0.554 653 S N 1.109 116.714 115.700 -0.157 0.000 2.672 653 S HA 0.462 4.932 4.470 -0.000 0.000 0.276 653 S C -2.004 172.469 174.600 -0.212 0.000 1.207 653 S CA -1.381 56.725 58.200 -0.158 0.000 1.002 653 S CB 1.467 64.573 63.200 -0.156 0.000 0.998 653 S HN -0.108 nan 8.310 nan 0.000 0.542 654 P HA 0.009 nan 4.420 nan 0.000 0.220 654 P C 1.289 178.475 177.300 -0.189 0.000 1.144 654 P CA 1.879 64.888 63.100 -0.151 0.000 0.800 654 P CB -0.628 31.023 31.700 -0.082 0.000 0.772 655 D N -0.843 119.432 120.400 -0.209 0.000 2.144 655 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 655 D C 1.895 178.035 176.300 -0.267 0.000 0.984 655 D CA 1.596 55.480 54.000 -0.192 0.000 0.834 655 D CB -0.750 39.958 40.800 -0.153 0.000 0.955 655 D HN 0.018 nan 8.370 nan 0.000 0.465 656 V N -1.185 118.477 119.914 -0.419 0.000 2.635 656 V HA 0.557 4.677 4.120 -0.000 0.000 0.233 656 V C 2.477 178.102 176.094 -0.781 0.000 1.097 656 V CA 1.469 63.527 62.300 -0.403 0.000 1.134 656 V CB 0.706 32.361 31.823 -0.280 0.000 0.841 656 V HN 0.822 nan 8.190 nan 0.000 0.496 657 G N -0.884 107.485 108.800 -0.719 0.000 2.551 657 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.186 657 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.186 657 G C 0.016 174.595 174.900 -0.535 0.000 1.002 657 G CA -0.407 44.133 45.100 -0.934 0.000 0.723 657 G HN 0.234 nan 8.290 nan 0.000 0.481 658 F N 2.345 122.145 119.950 -0.251 0.000 2.604 658 F HA 0.410 4.937 4.527 -0.000 0.000 0.393 658 F C 1.994 177.812 175.800 0.030 0.000 1.043 658 F CA 1.301 59.334 58.000 0.054 0.000 1.227 658 F CB 0.843 39.864 39.000 0.035 0.000 1.016 658 F HN 0.275 nan 8.300 nan 0.000 0.556 659 S N 2.032 117.885 115.700 0.255 0.000 2.428 659 S HA 0.349 4.819 4.470 -0.000 0.000 0.230 659 S C 1.077 175.767 174.600 0.150 0.000 1.014 659 S CA 1.236 59.529 58.200 0.155 0.000 0.957 659 S CB -0.338 62.942 63.200 0.133 0.000 0.784 659 S HN 0.874 nan 8.310 nan 0.000 0.499 660 S N -2.667 113.166 115.700 0.222 0.000 2.611 660 S HA 0.755 5.225 4.470 -0.000 0.000 0.268 660 S C -0.612 174.126 174.600 0.230 0.000 1.156 660 S CA -0.193 58.119 58.200 0.187 0.000 0.817 660 S CB 0.002 63.286 63.200 0.140 0.000 1.122 660 S HN 1.694 nan 8.310 nan 0.000 0.466 661 Y N -2.066 118.337 120.300 0.173 0.000 2.689 661 Y HA 0.987 5.537 4.550 -0.000 0.000 0.333 661 Y C -0.376 175.588 175.900 0.106 0.000 1.208 661 Y CA 0.291 58.456 58.100 0.108 0.000 1.055 661 Y CB -0.135 38.313 38.460 -0.019 0.000 1.304 661 Y HN 2.219 nan 8.280 nan 0.000 0.455 662 E N 0.492 120.729 120.200 0.062 0.000 2.380 662 E HA 0.669 5.019 4.350 -0.000 0.000 0.281 662 E C -1.902 174.711 176.600 0.021 0.000 0.999 662 E CA -0.330 56.105 56.400 0.059 0.000 0.800 662 E CB 1.857 31.623 29.700 0.110 0.000 1.228 662 E HN 1.968 nan 8.360 nan 0.000 0.436 663 L N 1.145 122.380 121.223 0.019 0.000 2.453 663 L HA 0.751 5.091 4.340 -0.000 0.000 0.261 663 L C 0.033 176.911 176.870 0.014 0.000 1.179 663 L CA -0.098 54.749 54.840 0.011 0.000 0.813 663 L CB 1.602 43.668 42.059 0.012 0.000 1.110 663 L HN 0.625 nan 8.230 nan 0.000 0.466 677 P HA 0.551 nan 4.420 nan 0.000 0.272 677 P C -0.721 176.599 177.300 0.034 0.000 1.223 677 P CA -0.235 62.884 63.100 0.031 0.000 0.784 677 P CB 1.082 32.799 31.700 0.028 0.000 0.923 678 V N 0.902 120.831 119.914 0.026 0.000 2.604 678 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 678 V C 0.163 176.258 176.094 0.003 0.000 1.043 678 V CA -0.538 61.773 62.300 0.020 0.000 0.888 678 V CB 1.078 32.915 31.823 0.022 0.000 0.995 678 V HN 0.724 nan 8.190 nan 0.000 0.429 679 Y N 1.770 122.060 120.300 -0.017 0.000 2.499 679 Y HA 0.911 5.461 4.550 -0.000 0.000 0.347 679 Y C -0.341 175.498 175.900 -0.101 0.000 0.987 679 Y CA -1.012 57.060 58.100 -0.047 0.000 1.044 679 Y CB 1.652 40.082 38.460 -0.050 0.000 1.245 679 Y HN 1.179 nan 8.280 nan 0.000 0.461 680 L N 0.846 121.991 121.223 -0.131 0.000 2.322 680 L HA 0.964 5.304 4.340 -0.000 0.000 0.281 680 L C -0.310 176.318 176.870 -0.405 0.000 1.014 680 L CA -1.169 53.514 54.840 -0.261 0.000 0.815 680 L CB 0.106 42.022 42.059 -0.239 0.000 1.247 680 L HN 2.131 nan 8.230 nan 0.000 0.421 681 F N 1.583 121.220 119.950 -0.522 0.000 2.467 681 F HA 0.729 5.256 4.527 -0.000 0.000 0.336 681 F C 0.120 175.728 175.800 -0.320 0.000 1.123 681 F CA -1.059 56.613 58.000 -0.547 0.000 0.964 681 F CB 0.533 38.891 39.000 -1.070 0.000 1.136 681 F HN 0.856 nan 8.300 nan 0.000 0.447 682 H N 2.324 121.523 119.070 0.215 0.000 2.458 682 H HA 0.355 4.911 4.556 -0.000 0.000 0.330 682 H C -0.869 174.712 175.328 0.420 0.000 1.111 682 H CA -0.553 55.666 56.048 0.285 0.000 1.245 682 H CB 2.421 32.267 29.762 0.140 0.000 1.456 682 H HN 0.788 nan 8.280 nan 0.000 0.488 683 K N 1.721 122.344 120.400 0.372 0.000 2.185 683 K HA 0.496 4.816 4.320 -0.000 0.000 0.269 683 K C -0.303 176.368 176.600 0.117 0.000 0.987 683 K CA -0.704 55.677 56.287 0.156 0.000 0.865 683 K CB 1.029 33.459 32.500 -0.116 0.000 1.090 683 K HN 0.719 nan 8.250 nan 0.000 0.450 684 A N 2.632 125.513 122.820 0.102 0.000 2.520 684 A HA 0.386 4.706 4.320 -0.000 0.000 0.235 684 A C 0.424 178.029 177.584 0.034 0.000 1.065 684 A CA 0.161 52.239 52.037 0.068 0.000 0.764 684 A CB 0.185 19.222 19.000 0.062 0.000 1.002 684 A HN 0.982 nan 8.150 nan 0.000 0.502 685 R N 0.000 120.516 120.500 0.026 0.000 2.786 685 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 685 R CA 0.000 56.107 56.100 0.012 0.000 0.921 685 R CB 0.000 30.306 30.300 0.011 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535