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_A 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 0.000 176.272 176.300 -0.046 0.000 2.045 431 D CA 0.000 53.955 54.000 -0.076 0.000 0.868 431 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 432 G N 0.434 109.223 108.800 -0.019 0.000 2.469 432 G HA2 0.024 3.984 3.960 0.000 0.000 0.219 432 G HA3 0.024 3.984 3.960 0.000 0.000 0.219 432 G C 1.954 176.867 174.900 0.021 0.000 1.150 432 G CA 3.034 48.135 45.100 0.002 0.000 0.763 432 G HN 1.110 nan 8.290 nan 0.000 0.561 433 R N 0.482 120.999 120.500 0.027 0.000 2.189 433 R HA 0.322 4.662 4.340 0.000 0.000 0.223 433 R C 2.421 178.774 176.300 0.089 0.000 1.092 433 R CA 1.202 57.340 56.100 0.063 0.000 0.989 433 R CB -1.028 29.316 30.300 0.073 0.000 0.876 433 R HN 0.467 nan 8.270 nan 0.000 0.457 434 L N 0.063 121.309 121.223 0.039 0.000 2.353 434 L HA -0.167 4.173 4.340 0.000 0.000 0.220 434 L C 3.306 180.294 176.870 0.196 0.000 1.133 434 L CA 1.470 56.356 54.840 0.078 0.000 0.798 434 L CB -0.605 41.357 42.059 -0.162 0.000 0.922 434 L HN 0.619 nan 8.230 nan 0.000 0.445 435 R N 0.048 120.610 120.500 0.103 0.000 2.119 435 R HA 0.104 4.444 4.340 0.000 0.000 0.222 435 R C 2.065 178.404 176.300 0.065 0.000 1.088 435 R CA 1.363 57.511 56.100 0.081 0.000 0.984 435 R CB -1.611 28.716 30.300 0.044 0.000 0.884 435 R HN 0.352 nan 8.270 nan 0.000 0.447 436 V N 0.410 120.375 119.914 0.084 0.000 2.649 436 V HA 0.352 4.472 4.120 0.000 0.000 0.248 436 V C 1.467 177.605 176.094 0.074 0.000 1.054 436 V CA 0.618 62.967 62.300 0.081 0.000 1.073 436 V CB -0.265 31.623 31.823 0.107 0.000 0.699 436 V HN 0.398 nan 8.190 nan 0.000 0.463 437 L N 1.568 122.878 121.223 0.144 0.000 2.439 437 L HA 0.512 4.852 4.340 0.000 0.000 0.269 437 L C 0.602 177.225 176.870 -0.410 0.000 1.179 437 L CA 0.276 55.183 54.840 0.113 0.000 0.828 437 L CB 0.517 42.865 42.059 0.483 0.000 1.106 437 L HN 0.343 nan 8.230 nan 0.000 0.467 438 K N 3.471 123.113 120.400 -1.264 0.000 2.265 438 K HA 0.402 4.722 4.320 0.000 0.000 0.267 438 K C -2.258 173.600 176.600 -1.237 0.000 0.994 438 K CA -1.765 53.655 56.287 -1.444 0.000 0.860 438 K CB 0.890 32.226 32.500 -1.941 0.000 1.099 438 K HN 0.334 nan 8.250 nan 0.000 0.448 439 P HA -0.299 nan 4.420 nan 0.000 0.216 439 P C 1.199 178.210 177.300 -0.482 0.000 1.153 439 P CA 1.635 63.909 63.100 -1.376 0.000 0.858 439 P CB 0.386 31.321 31.700 -1.276 0.000 0.789 440 E N -1.089 118.860 120.200 -0.418 0.000 2.267 440 E HA -0.212 4.138 4.350 0.000 0.000 0.197 440 E C 1.494 178.101 176.600 0.012 0.000 0.998 440 E CA 1.157 57.462 56.400 -0.158 0.000 0.830 440 E CB -1.288 28.339 29.700 -0.122 0.000 0.751 440 E HN 0.345 nan 8.360 nan 0.000 0.491 441 W N 0.163 121.344 121.300 -0.199 0.000 2.425 441 W HA 0.018 4.678 4.660 0.000 0.000 0.277 441 W C 1.776 178.007 176.519 -0.481 0.000 1.231 441 W CA 0.456 57.557 57.345 -0.406 0.000 1.248 441 W CB -0.914 28.129 29.460 -0.694 0.000 1.117 441 W HN 0.107 nan 8.180 nan 0.000 0.568 442 F N -1.040 119.020 119.950 0.183 0.000 2.490 442 F HA 0.240 4.767 4.527 0.000 0.000 0.280 442 F C 1.372 177.256 175.800 0.140 0.000 1.030 442 F CA -0.532 57.584 58.000 0.193 0.000 1.367 442 F CB -1.031 38.145 39.000 0.292 0.000 1.131 442 F HN -0.514 nan 8.300 nan 0.000 0.632 443 R N 1.127 121.798 120.500 0.285 0.000 2.614 443 R HA 0.176 4.516 4.340 0.000 0.000 0.335 443 R C 1.050 177.431 176.300 0.135 0.000 0.859 443 R CA 1.198 57.410 56.100 0.186 0.000 1.123 443 R CB -0.662 29.697 30.300 0.097 0.000 0.887 443 R HN 0.587 nan 8.270 nan 0.000 0.407 444 G N 3.206 112.087 108.800 0.135 0.000 2.159 444 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 444 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 444 G C -0.055 174.900 174.900 0.092 0.000 0.977 444 G CA 0.031 45.189 45.100 0.096 0.000 0.652 444 G HN 0.527 nan 8.290 nan 0.000 0.531 445 R N 0.303 120.877 120.500 0.123 0.000 2.782 445 R HA 0.549 4.889 4.340 0.000 0.000 0.258 445 R C -0.994 175.384 176.300 0.130 0.000 1.055 445 R CA -0.832 55.332 56.100 0.106 0.000 1.065 445 R CB 0.604 30.960 30.300 0.093 0.000 1.172 445 R HN 0.131 nan 8.270 nan 0.000 0.510 446 D N 1.027 121.495 120.400 0.113 0.000 2.249 446 D HA 0.321 4.961 4.640 0.000 0.000 0.246 446 D C -0.500 175.974 176.300 0.291 0.000 1.114 446 D CA -0.270 53.826 54.000 0.159 0.000 0.854 446 D CB 1.696 42.517 40.800 0.034 0.000 1.132 446 D HN 0.031 nan 8.370 nan 0.000 0.461 447 V N 2.612 122.723 119.914 0.328 0.000 2.588 447 V HA 0.356 4.476 4.120 0.000 0.000 0.304 447 V C -0.553 175.543 176.094 0.003 0.000 1.042 447 V CA -0.979 61.454 62.300 0.221 0.000 0.877 447 V CB 2.093 34.086 31.823 0.282 0.000 0.996 447 V HN 0.295 nan 8.190 nan 0.000 0.425 448 L N 3.569 124.585 121.223 -0.344 0.000 2.298 448 L HA 0.657 4.997 4.340 0.000 0.000 0.284 448 L C -0.609 176.088 176.870 -0.288 0.000 1.013 448 L CA -0.009 54.455 54.840 -0.626 0.000 0.824 448 L CB 1.330 42.607 42.059 -1.304 0.000 1.221 448 L HN 0.708 nan 8.230 nan 0.000 0.418 449 D N 5.284 125.582 120.400 -0.171 0.000 2.428 449 D HA 0.249 4.889 4.640 0.000 0.000 0.221 449 D C -0.578 175.664 176.300 -0.097 0.000 1.123 449 D CA -0.048 53.910 54.000 -0.070 0.000 0.869 449 D CB 0.375 41.181 40.800 0.009 0.000 1.032 449 D HN 0.530 nan 8.370 nan 0.000 0.506 450 L N 3.057 124.197 121.223 -0.138 0.000 2.367 450 L HA 0.374 4.714 4.340 0.000 0.000 0.275 450 L C 1.388 178.230 176.870 -0.046 0.000 1.129 450 L CA -0.432 54.308 54.840 -0.167 0.000 0.839 450 L CB 1.100 42.997 42.059 -0.270 0.000 1.133 450 L HN 0.706 nan 8.230 nan 0.000 0.453 451 G N 2.509 111.298 108.800 -0.019 0.000 2.367 451 G HA2 -0.272 3.688 3.960 0.000 0.000 0.295 451 G HA3 -0.272 3.688 3.960 0.000 0.000 0.295 451 G C 0.709 175.628 174.900 0.032 0.000 1.019 451 G CA 0.190 45.304 45.100 0.023 0.000 1.224 451 G HN 1.006 nan 8.290 nan 0.000 0.510 452 C N -0.451 118.877 119.300 0.046 0.000 2.594 452 C HA 0.317 4.777 4.460 0.000 0.000 0.265 452 C C 1.618 176.634 174.990 0.044 0.000 1.351 452 C CA 0.162 59.225 59.018 0.074 0.000 1.744 452 C CB -1.303 26.534 27.740 0.161 0.000 1.890 452 C HN 1.112 nan 8.230 nan 0.000 0.551 453 N N 1.023 119.727 118.700 0.007 0.000 1.192 453 N HA -0.267 4.473 4.740 0.000 0.000 0.127 453 N C 0.864 176.332 175.510 -0.071 0.000 0.811 453 N CA 2.996 56.025 53.050 -0.034 0.000 0.897 453 N CB -0.967 37.503 38.487 -0.029 0.000 1.110 453 N HN 0.839 nan 8.380 nan 0.000 0.573 454 V N -1.376 118.488 119.914 -0.082 0.000 3.510 454 V HA 0.367 4.487 4.120 0.000 0.000 0.270 454 V C 1.650 177.650 176.094 -0.156 0.000 1.201 454 V CA 1.472 63.690 62.300 -0.136 0.000 1.166 454 V CB -0.585 31.178 31.823 -0.100 0.000 0.825 454 V HN 1.213 nan 8.190 nan 0.000 0.484 455 G N -0.955 107.811 108.800 -0.056 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 0.682 175.637 174.900 0.092 0.000 0.981 455 G CA 1.361 46.516 45.100 0.090 0.000 0.670 455 G HN 1.356 nan 8.290 nan 0.000 0.528 456 H N -0.981 118.096 119.070 0.012 0.000 2.319 456 H HA 0.149 4.705 4.556 0.000 0.000 0.297 456 H C 2.718 178.025 175.328 -0.034 0.000 1.097 456 H CA 2.195 58.235 56.048 -0.014 0.000 1.285 456 H CB -0.271 29.470 29.762 -0.034 0.000 1.368 456 H HN 0.761 nan 8.280 nan 0.000 0.495 457 L N 0.858 122.064 121.223 -0.028 0.000 2.056 457 L HA -0.107 4.233 4.340 0.000 0.000 0.207 457 L C 2.748 179.573 176.870 -0.075 0.000 1.078 457 L CA 2.521 57.318 54.840 -0.071 0.000 0.749 457 L CB -0.770 41.269 42.059 -0.033 0.000 0.901 457 L HN 0.573 nan 8.230 nan 0.000 0.433 458 T N -0.043 114.526 114.554 0.025 0.000 2.665 458 T HA -0.257 4.093 4.350 0.000 0.000 0.268 458 T C 1.947 176.658 174.700 0.018 0.000 1.035 458 T CA 2.085 64.216 62.100 0.052 0.000 1.151 458 T CB -0.464 68.526 68.868 0.204 0.000 0.862 458 T HN 0.298 nan 8.240 nan 0.000 0.438 459 L N 0.616 121.879 121.223 0.067 0.000 2.056 459 L HA -0.064 4.276 4.340 0.000 0.000 0.207 459 L C 2.939 179.662 176.870 -0.244 0.000 1.078 459 L CA 0.992 55.851 54.840 0.031 0.000 0.749 459 L CB -0.651 41.473 42.059 0.109 0.000 0.901 459 L HN 0.239 nan 8.230 nan 0.000 0.433 460 S N 0.212 115.752 115.700 -0.265 0.000 2.368 460 S HA -0.117 4.353 4.470 0.000 0.000 0.225 460 S C 1.962 176.222 174.600 -0.567 0.000 1.030 460 S CA 1.243 59.195 58.200 -0.414 0.000 0.999 460 S CB -0.196 62.778 63.200 -0.378 0.000 0.844 460 S HN 0.284 nan 8.310 nan 0.000 0.459 461 I N 1.560 121.824 120.570 -0.511 0.000 2.202 461 I HA -0.157 4.013 4.170 0.000 0.000 0.242 461 I C 2.761 178.714 176.117 -0.273 0.000 1.091 461 I CA 1.009 61.980 61.300 -0.548 0.000 1.368 461 I CB -0.641 37.082 38.000 -0.462 0.000 1.058 461 I HN 0.255 nan 8.210 nan 0.000 0.410 462 A N -0.035 122.687 122.820 -0.164 0.000 1.917 462 A HA -0.303 4.017 4.320 0.000 0.000 0.219 462 A C 2.522 180.050 177.584 -0.093 0.000 1.182 462 A CA 2.178 54.211 52.037 -0.007 0.000 0.633 462 A CB -1.229 17.860 19.000 0.147 0.000 0.819 462 A HN 0.625 nan 8.150 nan 0.000 0.448 463 C N -1.016 117.995 119.300 -0.482 0.000 2.675 463 C HA 0.184 4.644 4.460 0.000 0.000 0.285 463 C C 3.197 177.992 174.990 -0.325 0.000 1.282 463 C CA 2.564 61.180 59.018 -0.669 0.000 1.708 463 C CB -0.991 26.091 27.740 -1.097 0.000 2.134 463 C HN 0.642 nan 8.230 nan 0.000 0.494 464 K N -1.038 119.117 120.400 -0.408 0.000 2.063 464 K HA -0.176 4.144 4.320 0.000 0.000 0.208 464 K C 1.458 178.034 176.600 -0.041 0.000 1.048 464 K CA 1.991 58.078 56.287 -0.334 0.000 0.928 464 K CB -0.939 31.172 32.500 -0.648 0.000 0.713 464 K HN 0.855 nan 8.250 nan 0.000 0.442 465 W N -0.295 120.947 121.300 -0.097 0.000 3.005 465 W HA 0.453 5.113 4.660 0.000 0.000 0.374 465 W C 0.939 177.473 176.519 0.024 0.000 1.076 465 W CA -0.486 56.837 57.345 -0.037 0.000 1.794 465 W CB -0.770 28.659 29.460 -0.052 0.000 1.113 465 W HN 0.503 nan 8.180 nan 0.000 0.584 466 G N 2.912 111.832 108.800 0.200 0.000 2.352 466 G HA2 -0.247 3.713 3.960 0.000 0.000 0.283 466 G HA3 -0.247 3.713 3.960 0.000 0.000 0.283 466 G C -2.568 172.444 174.900 0.187 0.000 0.946 466 G CA -0.667 44.533 45.100 0.166 0.000 1.317 466 G HN -0.048 nan 8.290 nan 0.000 0.478 467 P HA 0.243 nan 4.420 nan 0.000 0.275 467 P C 1.248 178.634 177.300 0.144 0.000 1.228 467 P CA 0.161 63.385 63.100 0.206 0.000 0.786 467 P CB 1.077 32.917 31.700 0.232 0.000 0.927 468 S N 2.374 118.146 115.700 0.120 0.000 2.382 468 S HA -0.112 4.358 4.470 0.000 0.000 0.228 468 S C 0.906 175.549 174.600 0.072 0.000 1.027 468 S CA 0.830 59.079 58.200 0.082 0.000 0.991 468 S CB -0.158 63.078 63.200 0.059 0.000 0.823 468 S HN 0.528 nan 8.310 nan 0.000 0.469 472 G N 3.385 112.070 108.800 -0.192 0.000 2.335 472 G HA2 0.661 4.621 3.960 0.000 0.000 0.314 472 G HA3 0.661 4.621 3.960 0.000 0.000 0.314 472 G C -1.247 173.741 174.900 0.146 0.000 1.129 472 G CA -0.460 44.656 45.100 0.026 0.000 0.912 472 G HN 0.659 nan 8.290 nan 0.000 0.443 473 L N 2.309 123.574 121.223 0.069 0.000 2.329 473 L HA 0.754 5.094 4.340 0.000 0.000 0.279 473 L C -0.874 176.035 176.870 0.066 0.000 1.014 473 L CA -0.668 54.212 54.840 0.067 0.000 0.814 473 L CB 2.106 44.166 42.059 0.002 0.000 1.257 473 L HN 0.471 nan 8.230 nan 0.000 0.424 474 D N 3.157 123.603 120.400 0.077 0.000 2.655 474 D HA 0.188 4.828 4.640 0.000 0.000 0.229 474 D C 0.382 176.716 176.300 0.057 0.000 1.229 474 D CA -0.421 53.611 54.000 0.053 0.000 0.807 474 D CB 2.364 43.185 40.800 0.035 0.000 1.514 474 D HN 0.686 nan 8.370 nan 0.000 0.444 475 I N 0.744 121.347 120.570 0.056 0.000 2.761 475 I HA -0.078 4.092 4.170 0.000 0.000 0.261 475 I C 0.166 176.313 176.117 0.050 0.000 1.198 475 I CA 0.734 62.075 61.300 0.069 0.000 1.482 475 I CB 0.340 38.409 38.000 0.114 0.000 1.100 475 I HN 0.211 nan 8.210 nan 0.000 0.445 476 D N -0.200 120.215 120.400 0.024 0.000 2.373 476 D HA 0.074 4.714 4.640 0.000 0.000 0.227 476 D C 1.165 177.469 176.300 0.006 0.000 1.091 476 D CA 0.025 54.029 54.000 0.005 0.000 0.840 476 D CB 1.545 42.330 40.800 -0.025 0.000 1.060 476 D HN 0.177 nan 8.370 nan 0.000 0.502 477 S N 4.065 119.773 115.700 0.013 0.000 2.447 477 S HA -0.127 4.343 4.470 0.000 0.000 0.233 477 S C 1.671 176.283 174.600 0.019 0.000 1.006 477 S CA 0.484 58.697 58.200 0.022 0.000 0.957 477 S CB 0.001 63.214 63.200 0.022 0.000 0.773 477 S HN 0.487 nan 8.310 nan 0.000 0.507 478 R N 0.946 121.444 120.500 -0.004 0.000 2.073 478 R HA 0.105 4.445 4.340 0.000 0.000 0.234 478 R C 2.347 178.650 176.300 0.005 0.000 1.134 478 R CA 1.671 57.767 56.100 -0.007 0.000 0.952 478 R CB -0.702 29.580 30.300 -0.030 0.000 0.850 478 R HN 0.422 nan 8.270 nan 0.000 0.433 479 L N 0.425 121.632 121.223 -0.026 0.000 2.046 479 L HA -0.185 4.155 4.340 0.000 0.000 0.208 479 L C 2.388 179.200 176.870 -0.098 0.000 1.077 479 L CA 0.900 55.705 54.840 -0.059 0.000 0.747 479 L CB -0.565 41.455 42.059 -0.066 0.000 0.896 479 L HN 0.164 nan 8.230 nan 0.000 0.432 480 I N -0.063 120.466 120.570 -0.069 0.000 2.208 480 I HA -0.333 3.837 4.170 0.000 0.000 0.245 480 I C 2.567 178.608 176.117 -0.127 0.000 1.097 480 I CA 1.850 63.082 61.300 -0.112 0.000 1.363 480 I CB -1.246 36.759 38.000 0.009 0.000 1.051 480 I HN 0.379 nan 8.210 nan 0.000 0.413 481 H N 0.751 119.756 119.070 -0.108 0.000 2.319 481 H HA -0.174 4.382 4.556 0.000 0.000 0.299 481 H C 2.561 177.816 175.328 -0.121 0.000 1.092 481 H CA 2.384 58.380 56.048 -0.087 0.000 1.302 481 H CB 0.010 29.739 29.762 -0.055 0.000 1.373 481 H HN 0.250 nan 8.280 nan 0.000 0.497 482 S N -0.473 115.183 115.700 -0.073 0.000 2.399 482 S HA -0.129 4.341 4.470 0.000 0.000 0.231 482 S C 2.347 176.799 174.600 -0.246 0.000 1.022 482 S CA 1.052 59.173 58.200 -0.132 0.000 0.983 482 S CB -0.664 62.496 63.200 -0.065 0.000 0.803 482 S HN 0.605 nan 8.310 nan 0.000 0.480 483 A N 1.766 124.360 122.820 -0.375 0.000 1.930 483 A HA 0.040 4.360 4.320 0.000 0.000 0.217 483 A C 2.326 179.560 177.584 -0.583 0.000 1.175 483 A CA 1.105 52.757 52.037 -0.641 0.000 0.627 483 A CB -0.532 17.724 19.000 -1.241 0.000 0.815 483 A HN 0.637 nan 8.150 nan 0.000 0.443 484 R N -0.731 119.505 120.500 -0.439 0.000 2.115 484 R HA -0.078 4.262 4.340 0.000 0.000 0.230 484 R C 2.065 178.272 176.300 -0.155 0.000 1.111 484 R CA 1.181 57.179 56.100 -0.170 0.000 0.976 484 R CB -0.203 30.025 30.300 -0.119 0.000 0.870 484 R HN 0.488 nan 8.270 nan 0.000 0.445 485 Q N 0.404 120.056 119.800 -0.246 0.000 2.230 485 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 485 Q C 0.698 176.638 176.000 -0.099 0.000 0.963 485 Q CA 0.845 56.537 55.803 -0.185 0.000 0.866 485 Q CB -0.173 28.432 28.738 -0.221 0.000 0.931 485 Q HN 0.238 nan 8.270 nan 0.000 0.452 486 N N 0.619 119.261 118.700 -0.097 0.000 2.416 486 N HA 0.132 4.872 4.740 0.000 0.000 0.215 486 N C 0.123 175.651 175.510 0.031 0.000 1.208 486 N CA 0.252 53.278 53.050 -0.039 0.000 0.834 486 N CB 0.093 38.546 38.487 -0.056 0.000 1.072 486 N HN 0.304 nan 8.380 nan 0.000 0.472 540 P HA 0.484 nan 4.420 nan 0.000 0.269 540 P C 0.972 178.274 177.300 0.003 0.000 1.209 540 P CA -0.193 62.911 63.100 0.006 0.000 0.776 540 P CB 0.731 32.422 31.700 -0.015 0.000 0.876 541 L N 0.566 121.792 121.223 0.004 0.000 2.093 541 L HA -0.054 4.286 4.340 0.000 0.000 0.208 541 L C 0.723 177.591 176.870 -0.002 0.000 1.085 541 L CA 1.457 56.298 54.840 0.003 0.000 0.755 541 L CB -0.604 41.458 42.059 0.004 0.000 0.904 541 L HN 0.614 nan 8.230 nan 0.000 0.435 542 D N -4.434 115.962 120.400 -0.006 0.000 2.918 542 D HA 0.031 4.671 4.640 0.000 0.000 0.342 542 D C 0.623 176.915 176.300 -0.015 0.000 1.403 542 D CA 0.020 54.014 54.000 -0.010 0.000 0.776 542 D CB 0.040 40.836 40.800 -0.007 0.000 1.365 542 D HN -0.169 nan 8.370 nan 0.000 0.468 543 G N -0.624 108.166 108.800 -0.016 0.000 2.498 543 G HA2 0.121 4.081 3.960 0.000 0.000 0.219 543 G HA3 0.121 4.081 3.960 0.000 0.000 0.219 543 G C 1.199 176.091 174.900 -0.014 0.000 1.119 543 G CA 1.062 46.151 45.100 -0.019 0.000 0.766 543 G HN 0.811 nan 8.290 nan 0.000 0.552 544 A N -0.249 122.565 122.820 -0.010 0.000 2.208 544 A HA 0.210 4.530 4.320 0.000 0.000 0.209 544 A C 0.869 178.450 177.584 -0.005 0.000 1.161 544 A CA 0.611 52.644 52.037 -0.007 0.000 0.782 544 A CB 0.099 19.096 19.000 -0.004 0.000 0.816 544 A HN 0.240 nan 8.150 nan 0.000 0.477 545 D N 0.397 120.793 120.400 -0.006 0.000 2.473 545 D HA 0.264 4.905 4.640 0.000 0.000 0.226 545 D C 0.687 176.983 176.300 -0.006 0.000 1.089 545 D CA 0.315 54.313 54.000 -0.002 0.000 0.883 545 D CB 0.637 41.437 40.800 0.001 0.000 1.029 545 D HN 0.121 nan 8.370 nan 0.000 0.517 546 T N -0.740 113.812 114.554 -0.004 0.000 3.223 546 T HA 0.065 4.415 4.350 0.000 0.000 0.259 546 T C 1.358 176.064 174.700 0.009 0.000 1.015 546 T CA 0.003 62.099 62.100 -0.007 0.000 0.908 546 T CB -0.119 68.743 68.868 -0.011 0.000 1.054 546 T HN 0.183 nan 8.240 nan 0.000 0.567 547 S N 0.094 115.806 115.700 0.020 0.000 2.524 547 S HA 0.307 4.777 4.470 0.000 0.000 0.216 547 S C 0.409 175.044 174.600 0.058 0.000 0.987 547 S CA -0.380 57.843 58.200 0.037 0.000 0.909 547 S CB -0.065 63.155 63.200 0.034 0.000 0.781 547 S HN 0.321 nan 8.310 nan 0.000 0.521 548 V N 1.915 121.861 119.914 0.054 0.000 2.735 548 V HA 0.482 4.602 4.120 0.000 0.000 0.310 548 V C -0.471 175.683 176.094 0.101 0.000 1.061 548 V CA -1.281 61.072 62.300 0.088 0.000 0.913 548 V CB 1.472 33.338 31.823 0.073 0.000 1.005 548 V HN 0.452 nan 8.190 nan 0.000 0.428 549 F N 6.925 126.878 119.950 0.004 0.000 2.629 549 F HA 0.222 4.749 4.527 0.000 0.000 0.377 549 F C -1.406 174.392 175.800 -0.003 0.000 1.101 549 F CA -0.888 57.109 58.000 -0.005 0.000 1.301 549 F CB 1.113 40.105 39.000 -0.013 0.000 1.062 549 F HN 0.374 nan 8.300 nan 0.000 0.583 550 P HA 0.088 nan 4.420 nan 0.000 0.262 550 P C 0.004 177.030 177.300 -0.457 0.000 1.304 550 P CA 0.446 62.860 63.100 -1.143 0.000 0.859 550 P CB 0.176 31.278 31.700 -0.997 0.000 1.310 551 N N 0.962 119.528 118.700 -0.224 0.000 2.461 551 N HA -0.049 4.691 4.740 0.000 0.000 0.188 551 N C 0.999 176.466 175.510 -0.071 0.000 1.134 551 N CA 0.465 53.442 53.050 -0.122 0.000 0.878 551 N CB -0.580 37.864 38.487 -0.071 0.000 0.972 551 N HN 0.285 nan 8.380 nan 0.000 0.456 552 N N -0.308 118.364 118.700 -0.045 0.000 2.230 552 N HA 0.019 4.759 4.740 0.000 0.000 0.202 552 N C -0.235 175.269 175.510 -0.010 0.000 1.119 552 N CA -0.115 52.938 53.050 0.006 0.000 0.851 552 N CB 0.319 38.846 38.487 0.067 0.000 0.990 552 N HN -0.046 nan 8.380 nan 0.000 0.497 553 V N 0.529 120.399 119.914 -0.073 0.000 2.656 553 V HA 0.751 4.871 4.120 0.000 0.000 0.307 553 V C -0.866 175.088 176.094 -0.234 0.000 1.051 553 V CA -0.771 61.438 62.300 -0.151 0.000 0.893 553 V CB 1.858 33.605 31.823 -0.125 0.000 0.999 553 V HN 0.136 nan 8.190 nan 0.000 0.426 554 V N 3.801 123.519 119.914 -0.327 0.000 3.159 554 V HA 0.764 4.884 4.120 0.000 0.000 0.308 554 V C -1.505 174.295 176.094 -0.491 0.000 1.190 554 V CA -0.876 61.254 62.300 -0.284 0.000 1.037 554 V CB 2.154 33.925 31.823 -0.086 0.000 1.060 554 V HN 0.728 nan 8.190 nan 0.000 0.437 555 F N 0.957 120.920 119.950 0.023 0.000 2.532 555 F HA 0.882 5.409 4.527 0.000 0.000 0.321 555 F C -0.131 175.687 175.800 0.030 0.000 1.089 555 F CA -0.844 57.170 58.000 0.022 0.000 0.926 555 F CB 2.460 41.468 39.000 0.012 0.000 1.168 555 F HN 0.484 nan 8.300 nan 0.000 0.459 556 V N 0.888 120.934 119.914 0.219 0.000 2.789 556 V HA 0.493 4.613 4.120 0.000 0.000 0.311 556 V C -0.533 175.638 176.094 0.130 0.000 1.073 556 V CA -0.907 61.480 62.300 0.145 0.000 0.921 556 V CB 2.113 34.005 31.823 0.114 0.000 1.009 556 V HN 0.764 nan 8.190 nan 0.000 0.426 557 T N 2.801 117.416 114.554 0.103 0.000 2.799 557 T HA 0.765 5.115 4.350 0.000 0.000 0.286 557 T C 0.274 175.021 174.700 0.078 0.000 0.973 557 T CA -0.029 62.120 62.100 0.082 0.000 1.035 557 T CB 1.270 70.178 68.868 0.067 0.000 0.932 557 T HN 1.317 nan 8.240 nan 0.000 0.469 558 G N 2.134 110.980 108.800 0.076 0.000 2.411 558 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 558 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 558 G C -1.658 173.283 174.900 0.069 0.000 1.542 558 G CA -0.969 44.175 45.100 0.073 0.000 0.814 558 G HN 0.555 nan 8.290 nan 0.000 0.557 559 N N 0.033 118.754 118.700 0.036 0.000 2.439 559 N HA 0.204 4.944 4.740 0.000 0.000 0.249 559 N C 0.463 175.949 175.510 -0.040 0.000 1.003 559 N CA -0.815 52.220 53.050 -0.024 0.000 0.942 559 N CB 0.887 39.331 38.487 -0.072 0.000 1.115 559 N HN 0.494 nan 8.380 nan 0.000 0.505 560 Y N 3.460 123.667 120.300 -0.154 0.000 2.497 560 Y HA 0.065 4.615 4.550 0.000 0.000 0.292 560 Y C 0.234 176.011 175.900 -0.204 0.000 1.137 560 Y CA 0.638 58.661 58.100 -0.129 0.000 1.285 560 Y CB 0.362 38.772 38.460 -0.084 0.000 0.991 560 Y HN 0.296 nan 8.280 nan 0.000 0.556 561 V N 3.340 123.041 119.914 -0.356 0.000 2.427 561 V HA 0.071 4.191 4.120 0.000 0.000 0.268 561 V C 0.158 176.016 176.094 -0.394 0.000 1.046 561 V CA -0.584 61.424 62.300 -0.486 0.000 0.970 561 V CB 0.404 31.707 31.823 -0.867 0.000 1.001 561 V HN 0.060 nan 8.190 nan 0.000 0.476 562 L N 3.799 124.833 121.223 -0.316 0.000 2.375 562 L HA 0.376 4.716 4.340 0.000 0.000 0.271 562 L C 1.169 177.944 176.870 -0.159 0.000 1.107 562 L CA -0.544 54.165 54.840 -0.217 0.000 0.806 562 L CB 0.775 42.712 42.059 -0.202 0.000 1.146 562 L HN 0.523 nan 8.230 nan 0.000 0.447 563 D N 1.028 121.367 120.400 -0.101 0.000 2.178 563 D HA -0.038 4.602 4.640 0.000 0.000 0.202 563 D C 0.482 176.762 176.300 -0.033 0.000 0.974 563 D CA 1.373 55.343 54.000 -0.049 0.000 0.841 563 D CB 0.249 41.038 40.800 -0.018 0.000 0.953 563 D HN 0.442 nan 8.370 nan 0.000 0.478 564 R N -0.255 120.218 120.500 -0.044 0.000 2.837 564 R HA 0.277 4.617 4.340 0.000 0.000 0.271 564 R C 0.190 176.468 176.300 -0.037 0.000 0.993 564 R CA -0.695 55.389 56.100 -0.028 0.000 0.931 564 R CB 1.207 31.495 30.300 -0.019 0.000 1.206 564 R HN -0.281 nan 8.270 nan 0.000 0.474 565 D N 0.966 121.354 120.400 -0.021 0.000 2.178 565 D HA -0.155 4.485 4.640 0.000 0.000 0.202 565 D C 1.140 177.425 176.300 -0.025 0.000 0.974 565 D CA 1.477 55.465 54.000 -0.019 0.000 0.841 565 D CB 0.003 40.803 40.800 -0.001 0.000 0.953 565 D HN 0.615 nan 8.370 nan 0.000 0.478 566 D N 0.618 121.004 120.400 -0.023 0.000 2.224 566 D HA -0.127 4.513 4.640 0.000 0.000 0.205 566 D C 2.249 178.527 176.300 -0.037 0.000 0.965 566 D CA 0.333 54.318 54.000 -0.024 0.000 0.852 566 D CB -0.725 40.064 40.800 -0.017 0.000 0.947 566 D HN 0.241 nan 8.370 nan 0.000 0.494 567 L N 0.374 121.569 121.223 -0.047 0.000 2.005 567 L HA -0.136 4.204 4.340 0.000 0.000 0.207 567 L C 2.773 179.592 176.870 -0.086 0.000 1.072 567 L CA 0.829 55.630 54.840 -0.066 0.000 0.744 567 L CB -0.476 41.538 42.059 -0.075 0.000 0.895 567 L HN -0.048 nan 8.230 nan 0.000 0.433 568 V N -0.167 119.692 119.914 -0.091 0.000 2.317 568 V HA -0.309 3.811 4.120 0.000 0.000 0.251 568 V C 2.304 178.354 176.094 -0.073 0.000 1.065 568 V CA 1.954 64.192 62.300 -0.102 0.000 1.049 568 V CB -0.511 31.267 31.823 -0.075 0.000 0.651 568 V HN 0.398 nan 8.190 nan 0.000 0.450 569 E N -0.399 119.772 120.200 -0.048 0.000 2.482 569 E HA 0.068 4.418 4.350 0.000 0.000 0.196 569 E C 1.912 178.489 176.600 -0.037 0.000 1.047 569 E CA 0.757 57.139 56.400 -0.030 0.000 0.869 569 E CB -0.186 29.503 29.700 -0.019 0.000 0.836 569 E HN 0.592 nan 8.360 nan 0.000 0.520 570 A N -0.178 122.609 122.820 -0.054 0.000 2.132 570 A HA 0.043 4.363 4.320 0.000 0.000 0.213 570 A C 1.183 178.724 177.584 -0.072 0.000 1.154 570 A CA -0.057 51.947 52.037 -0.054 0.000 0.753 570 A CB -0.113 18.855 19.000 -0.054 0.000 0.826 570 A HN 0.153 nan 8.150 nan 0.000 0.469 571 Q N 1.806 121.544 119.800 -0.103 0.000 2.289 571 Q HA 0.309 4.650 4.340 0.000 0.000 0.273 571 Q C 0.142 176.083 176.000 -0.098 0.000 1.029 571 Q CA 0.723 56.434 55.803 -0.153 0.000 0.896 571 Q CB 0.286 28.876 28.738 -0.246 0.000 1.182 571 Q HN 0.480 nan 8.270 nan 0.000 0.385 572 T N 2.348 116.855 114.554 -0.078 0.000 2.945 572 T HA 0.728 5.078 4.350 0.000 0.000 0.286 572 T C -2.479 172.244 174.700 0.039 0.000 1.025 572 T CA -2.379 59.707 62.100 -0.024 0.000 1.039 572 T CB 1.347 70.204 68.868 -0.018 0.000 1.068 572 T HN 0.429 nan 8.240 nan 0.000 0.497 573 P HA 0.323 nan 4.420 nan 0.000 0.271 573 P C -0.043 177.307 177.300 0.084 0.000 1.216 573 P CA -0.151 63.004 63.100 0.091 0.000 0.776 573 P CB 0.581 32.278 31.700 -0.005 0.000 0.881 574 E N 0.417 120.669 120.200 0.088 0.000 2.653 574 E HA 0.097 4.447 4.350 0.000 0.000 0.218 574 E C -0.458 175.823 176.600 -0.532 0.000 0.911 574 E CA 0.092 56.355 56.400 -0.228 0.000 1.355 574 E CB 0.337 29.856 29.700 -0.301 0.000 1.314 574 E HN 0.437 nan 8.360 nan 0.000 0.686 575 Y N 0.123 120.381 120.300 -0.070 0.000 2.570 575 Y HA 0.276 4.826 4.550 0.000 0.000 0.345 575 Y C 0.793 176.663 175.900 -0.050 0.000 1.014 575 Y CA -0.881 57.168 58.100 -0.085 0.000 1.063 575 Y CB 1.416 39.779 38.460 -0.160 0.000 1.272 575 Y HN -0.192 nan 8.280 nan 0.000 0.477 576 D N 0.209 120.689 120.400 0.132 0.000 2.380 576 D HA 0.143 4.783 4.640 0.000 0.000 0.212 576 D C -0.564 175.757 176.300 0.036 0.000 1.021 576 D CA 0.945 54.980 54.000 0.058 0.000 0.884 576 D CB 1.044 41.869 40.800 0.041 0.000 1.001 576 D HN 0.119 nan 8.370 nan 0.000 0.506 577 V N 1.399 121.349 119.914 0.060 0.000 2.686 577 V HA 0.340 4.460 4.120 0.000 0.000 0.306 577 V C -0.404 175.689 176.094 -0.001 0.000 1.065 577 V CA -0.853 61.441 62.300 -0.011 0.000 0.894 577 V CB 2.912 34.690 31.823 -0.075 0.000 1.004 577 V HN -0.275 nan 8.190 nan 0.000 0.424 578 V N 5.537 125.438 119.914 -0.022 0.000 2.448 578 V HA 0.488 4.608 4.120 0.000 0.000 0.295 578 V C -0.280 175.807 176.094 -0.011 0.000 1.025 578 V CA -0.540 61.722 62.300 -0.064 0.000 0.859 578 V CB 1.893 33.685 31.823 -0.051 0.000 0.988 578 V HN 0.653 nan 8.190 nan 0.000 0.431 579 L N 4.373 125.598 121.223 0.003 0.000 2.264 579 L HA 0.449 4.789 4.340 0.000 0.000 0.289 579 L C -0.148 176.735 176.870 0.021 0.000 1.044 579 L CA -0.128 54.753 54.840 0.068 0.000 0.807 579 L CB 1.238 43.375 42.059 0.130 0.000 1.192 579 L HN 0.740 nan 8.230 nan 0.000 0.425 580 C N 6.284 125.619 119.300 0.058 0.000 2.816 580 C HA 0.504 4.964 4.460 0.000 0.000 0.255 580 C C -0.558 174.503 174.990 0.119 0.000 1.141 580 C CA -0.494 58.564 59.018 0.066 0.000 1.554 580 C CB -0.537 27.247 27.740 0.074 0.000 1.778 580 C HN 0.548 nan 8.230 nan 0.000 0.429 581 L N 4.035 125.330 121.223 0.121 0.000 2.287 581 L HA 0.493 4.833 4.340 0.000 0.000 0.287 581 L C 1.144 178.107 176.870 0.156 0.000 1.022 581 L CA 0.676 55.603 54.840 0.145 0.000 0.814 581 L CB 1.307 43.447 42.059 0.135 0.000 1.217 581 L HN 0.741 nan 8.230 nan 0.000 0.420 582 S N 2.156 117.962 115.700 0.177 0.000 3.641 582 S HA -0.200 4.270 4.470 0.000 0.000 0.346 582 S C 0.824 175.578 174.600 0.257 0.000 1.074 582 S CA 1.122 59.440 58.200 0.196 0.000 1.026 582 S CB -1.082 62.233 63.200 0.192 0.000 0.908 582 S HN 0.647 nan 8.310 nan 0.000 0.479 583 L N 0.543 121.900 121.223 0.222 0.000 2.653 583 L HA 0.176 4.516 4.340 0.000 0.000 0.230 583 L C 2.254 179.246 176.870 0.203 0.000 1.055 583 L CA 1.706 56.699 54.840 0.255 0.000 0.880 583 L CB -0.634 41.526 42.059 0.167 0.000 1.195 583 L HN 0.474 nan 8.230 nan 0.000 0.492 584 T N -1.926 112.715 114.554 0.145 0.000 2.699 584 T HA -0.235 4.115 4.350 0.000 0.000 0.268 584 T C 2.001 176.760 174.700 0.098 0.000 1.036 584 T CA 2.247 64.402 62.100 0.092 0.000 1.147 584 T CB -0.939 68.040 68.868 0.186 0.000 0.862 584 T HN 0.375 nan 8.240 nan 0.000 0.446 585 K N 0.869 121.233 120.400 -0.059 0.000 2.002 585 K HA -0.026 4.294 4.320 0.000 0.000 0.209 585 K C 1.937 178.293 176.600 -0.407 0.000 1.048 585 K CA 1.529 57.514 56.287 -0.504 0.000 0.930 585 K CB -1.861 30.048 32.500 -0.985 0.000 0.714 585 K HN 0.818 nan 8.250 nan 0.000 0.438 586 W N 0.352 121.609 121.300 -0.071 0.000 2.374 586 W HA -0.081 4.579 4.660 0.000 0.000 0.288 586 W C 2.076 178.666 176.519 0.118 0.000 1.218 586 W CA 0.750 58.084 57.345 -0.019 0.000 1.245 586 W CB -0.340 29.133 29.460 0.022 0.000 1.126 586 W HN 0.082 nan 8.180 nan 0.000 0.545 587 V N -0.800 119.360 119.914 0.410 0.000 2.407 587 V HA -0.285 3.835 4.120 0.000 0.000 0.245 587 V C 2.005 178.365 176.094 0.442 0.000 1.041 587 V CA 2.120 64.750 62.300 0.550 0.000 1.040 587 V CB -1.047 30.926 31.823 0.250 0.000 0.671 587 V HN 0.288 nan 8.190 nan 0.000 0.455 588 H N -0.419 118.741 119.070 0.150 0.000 2.321 588 H HA -0.120 4.436 4.556 0.000 0.000 0.300 588 H C 2.311 177.705 175.328 0.110 0.000 1.087 588 H CA 1.630 57.768 56.048 0.150 0.000 1.319 588 H CB 0.131 30.060 29.762 0.278 0.000 1.379 588 H HN 0.267 nan 8.280 nan 0.000 0.501 589 L N 0.169 121.464 121.223 0.121 0.000 2.072 589 L HA -0.157 4.183 4.340 0.000 0.000 0.205 589 L C 2.032 178.849 176.870 -0.088 0.000 1.079 589 L CA 0.834 55.649 54.840 -0.042 0.000 0.752 589 L CB -0.287 41.672 42.059 -0.167 0.000 0.906 589 L HN 0.413 nan 8.230 nan 0.000 0.436 590 N N -1.342 117.255 118.700 -0.172 0.000 2.446 590 N HA -0.099 4.641 4.740 0.000 0.000 0.179 590 N C 0.914 175.945 175.510 -0.799 0.000 1.054 590 N CA 0.929 53.591 53.050 -0.647 0.000 0.905 590 N CB 0.368 38.125 38.487 -1.216 0.000 0.973 590 N HN 0.452 nan 8.380 nan 0.000 0.448 591 W N 0.543 121.883 121.300 0.066 0.000 2.055 591 W HA 0.279 4.939 4.660 0.000 0.000 0.293 591 W C 0.738 177.296 176.519 0.065 0.000 0.886 591 W CA -0.169 57.205 57.345 0.049 0.000 1.384 591 W CB 0.043 29.518 29.460 0.024 0.000 1.068 591 W HN -0.139 nan 8.180 nan 0.000 0.513 592 G N 2.139 111.101 108.800 0.270 0.000 2.804 592 G HA2 -0.334 3.627 3.960 0.000 0.000 0.230 592 G HA3 -0.334 3.627 3.960 0.000 0.000 0.230 592 G C 0.536 175.622 174.900 0.310 0.000 1.386 592 G CA 0.215 45.478 45.100 0.272 0.000 0.875 592 G HN 0.051 nan 8.290 nan 0.000 0.557 593 D N 0.421 120.996 120.400 0.293 0.000 2.149 593 D HA -0.034 4.606 4.640 0.000 0.000 0.194 593 D C 2.690 179.009 176.300 0.033 0.000 1.001 593 D CA 3.049 57.145 54.000 0.161 0.000 0.849 593 D CB -0.619 40.267 40.800 0.145 0.000 0.939 593 D HN 0.983 nan 8.370 nan 0.000 0.449 594 E N 0.638 120.881 120.200 0.072 0.000 2.031 594 E HA -0.088 4.262 4.350 0.000 0.000 0.193 594 E C 2.365 178.975 176.600 0.018 0.000 0.994 594 E CA 1.672 58.100 56.400 0.047 0.000 0.800 594 E CB -1.487 28.255 29.700 0.070 0.000 0.752 594 E HN 0.381 nan 8.360 nan 0.000 0.447 595 G N -0.016 108.822 108.800 0.063 0.000 2.422 595 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 595 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 595 G C 1.776 176.600 174.900 -0.126 0.000 1.146 595 G CA 1.147 46.252 45.100 0.010 0.000 0.769 595 G HN 0.451 nan 8.290 nan 0.000 0.547 596 L N 1.232 122.346 121.223 -0.182 0.000 2.072 596 L HA 0.163 4.503 4.340 0.000 0.000 0.205 596 L C 3.215 179.738 176.870 -0.578 0.000 1.079 596 L CA 2.664 57.196 54.840 -0.513 0.000 0.752 596 L CB -0.616 41.012 42.059 -0.719 0.000 0.906 596 L HN 0.265 nan 8.230 nan 0.000 0.436 597 K N 0.026 120.278 120.400 -0.247 0.000 2.147 597 K HA -0.083 4.237 4.320 0.000 0.000 0.205 597 K C 1.601 178.239 176.600 0.063 0.000 1.049 597 K CA 1.322 57.637 56.287 0.047 0.000 0.936 597 K CB -0.821 31.733 32.500 0.089 0.000 0.722 597 K HN 0.459 nan 8.250 nan 0.000 0.446 601 R N 2.008 122.678 120.500 0.284 0.000 2.075 601 R HA -0.032 4.308 4.340 0.000 0.000 0.232 601 R C 1.916 178.318 176.300 0.169 0.000 1.126 601 R CA 2.083 58.287 56.100 0.174 0.000 0.963 601 R CB -0.532 29.824 30.300 0.093 0.000 0.858 601 R HN 0.275 nan 8.270 nan 0.000 0.435 602 R N 0.050 120.613 120.500 0.105 0.000 2.073 602 R HA -0.073 4.267 4.340 0.000 0.000 0.234 602 R C 2.210 178.647 176.300 0.227 0.000 1.134 602 R CA 1.952 58.075 56.100 0.038 0.000 0.952 602 R CB -0.409 29.759 30.300 -0.219 0.000 0.850 602 R HN 0.307 nan 8.270 nan 0.000 0.433 603 I N 0.078 120.882 120.570 0.390 0.000 2.118 603 I HA -0.360 3.810 4.170 0.000 0.000 0.241 603 I C 2.270 178.590 176.117 0.338 0.000 1.070 603 I CA 1.715 63.285 61.300 0.449 0.000 1.327 603 I CB -0.536 37.725 38.000 0.435 0.000 1.034 603 I HN 0.294 nan 8.210 nan 0.000 0.405 604 Y N 1.861 122.254 120.300 0.156 0.000 2.128 604 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 604 Y C 2.710 178.567 175.900 -0.071 0.000 1.154 604 Y CA 1.713 59.727 58.100 -0.144 0.000 1.149 604 Y CB -0.250 38.008 38.460 -0.337 0.000 0.976 604 Y HN -0.012 nan 8.280 nan 0.000 0.505 605 R N -1.449 119.090 120.500 0.065 0.000 2.189 605 R HA -0.145 4.195 4.340 0.000 0.000 0.223 605 R C 1.985 178.298 176.300 0.022 0.000 1.092 605 R CA 1.368 57.463 56.100 -0.009 0.000 0.989 605 R CB -0.485 29.840 30.300 0.042 0.000 0.876 605 R HN 0.572 nan 8.270 nan 0.000 0.457 606 H N -0.318 118.772 119.070 0.032 0.000 2.502 606 H HA 0.146 4.702 4.556 0.000 0.000 0.283 606 H C 0.268 175.649 175.328 0.087 0.000 1.015 606 H CA -0.125 55.992 56.048 0.116 0.000 1.298 606 H CB 0.362 30.279 29.762 0.259 0.000 1.411 606 H HN -0.037 nan 8.280 nan 0.000 0.556 607 L N 1.939 123.223 121.223 0.101 0.000 2.371 607 L HA 0.221 4.561 4.340 0.000 0.000 0.272 607 L C 0.287 177.099 176.870 -0.098 0.000 1.124 607 L CA -0.185 54.655 54.840 0.000 0.000 0.816 607 L CB 1.297 43.330 42.059 -0.044 0.000 1.129 607 L HN 0.209 nan 8.230 nan 0.000 0.448 608 R N 2.626 123.094 120.500 -0.053 0.000 2.528 608 R HA 0.309 4.649 4.340 0.000 0.000 0.271 608 R C -2.304 173.942 176.300 -0.090 0.000 1.056 608 R CA -1.814 54.244 56.100 -0.071 0.000 1.117 608 R CB 0.179 30.456 30.300 -0.039 0.000 1.085 608 R HN 0.312 nan 8.270 nan 0.000 0.530 609 P HA -0.094 nan 4.420 nan 0.000 0.261 609 P C 0.508 177.792 177.300 -0.027 0.000 1.173 609 P CA 1.211 64.273 63.100 -0.063 0.000 0.760 609 P CB 0.407 32.083 31.700 -0.041 0.000 0.783 610 G N 1.808 110.607 108.800 -0.002 0.000 2.175 610 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 610 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 610 G C 0.634 175.557 174.900 0.039 0.000 0.982 610 G CA -0.187 44.928 45.100 0.025 0.000 0.641 610 G HN 0.890 nan 8.290 nan 0.000 0.527 611 G N 0.013 108.825 108.800 0.019 0.000 2.606 611 G HA2 0.661 4.621 3.960 0.000 0.000 0.252 611 G HA3 0.661 4.621 3.960 0.000 0.000 0.252 611 G C 0.197 175.137 174.900 0.067 0.000 1.206 611 G CA 0.089 45.204 45.100 0.026 0.000 0.861 611 G HN 1.569 nan 8.290 nan 0.000 0.561 612 I N -1.489 119.087 120.570 0.009 0.000 2.828 612 I HA 0.775 4.946 4.170 0.000 0.000 0.302 612 I C -1.330 174.761 176.117 -0.044 0.000 1.101 612 I CA -1.431 59.824 61.300 -0.075 0.000 1.031 612 I CB 2.414 40.226 38.000 -0.312 0.000 1.231 612 I HN 0.442 nan 8.210 nan 0.000 0.427 613 L N 6.196 127.372 121.223 -0.079 0.000 2.333 613 L HA 0.653 4.993 4.340 0.000 0.000 0.280 613 L C -1.191 175.611 176.870 -0.113 0.000 1.004 613 L CA -0.419 54.377 54.840 -0.074 0.000 0.820 613 L CB 1.773 43.749 42.059 -0.137 0.000 1.247 613 L HN 0.522 nan 8.230 nan 0.000 0.416 614 V N 5.942 125.818 119.914 -0.063 0.000 2.364 614 V HA 0.694 4.814 4.120 0.000 0.000 0.272 614 V C 0.440 176.591 176.094 0.094 0.000 1.036 614 V CA 0.016 62.310 62.300 -0.009 0.000 0.880 614 V CB 0.855 32.711 31.823 0.055 0.000 0.991 614 V HN 0.849 nan 8.190 nan 0.000 0.460 615 L N 4.080 125.408 121.223 0.177 0.000 2.356 615 L HA 0.844 5.184 4.340 0.000 0.000 0.277 615 L C 0.039 177.103 176.870 0.324 0.000 0.996 615 L CA -0.520 54.460 54.840 0.234 0.000 0.822 615 L CB 1.439 43.629 42.059 0.218 0.000 1.256 615 L HN 0.847 nan 8.230 nan 0.000 0.413 616 E N 4.586 124.948 120.200 0.270 0.000 2.795 616 E HA 0.468 4.818 4.350 0.000 0.000 0.226 616 E C -2.777 173.992 176.600 0.281 0.000 1.088 616 E CA -1.600 54.961 56.400 0.267 0.000 0.812 616 E CB 1.745 31.560 29.700 0.192 0.000 1.328 616 E HN 0.642 nan 8.360 nan 0.000 0.410 617 P HA 0.161 nan 4.420 nan 0.000 0.278 617 P C -0.876 176.605 177.300 0.301 0.000 1.238 617 P CA -0.415 62.916 63.100 0.385 0.000 0.794 617 P CB 0.832 32.851 31.700 0.532 0.000 0.955 618 Q N 2.686 122.640 119.800 0.258 0.000 2.293 618 Q HA 0.344 4.684 4.340 0.000 0.000 0.251 618 Q C -2.035 174.115 176.000 0.249 0.000 0.930 618 Q CA -1.284 54.621 55.803 0.171 0.000 0.893 618 Q CB -0.462 28.271 28.738 -0.008 0.000 1.215 618 Q HN 0.362 nan 8.270 nan 0.000 0.425 619 P HA -0.085 nan 4.420 nan 0.000 0.274 619 P C -0.119 177.347 177.300 0.276 0.000 1.231 619 P CA -0.423 62.797 63.100 0.200 0.000 0.790 619 P CB 0.477 32.265 31.700 0.145 0.000 0.951 620 W N 2.512 123.825 121.300 0.021 0.000 2.321 620 W HA -0.246 4.414 4.660 0.000 0.000 0.306 620 W C 1.357 177.903 176.519 0.045 0.000 1.217 620 W CA 2.530 59.818 57.345 -0.096 0.000 1.257 620 W CB -1.111 28.196 29.460 -0.254 0.000 1.145 620 W HN 0.328 nan 8.180 nan 0.000 0.509 621 S N 1.059 116.916 115.700 0.262 0.000 2.399 621 S HA -0.344 4.127 4.470 0.000 0.000 0.235 621 S C 2.279 176.902 174.600 0.040 0.000 1.063 621 S CA 2.660 60.950 58.200 0.150 0.000 1.070 621 S CB -1.369 61.902 63.200 0.117 0.000 0.904 621 S HN 0.476 nan 8.310 nan 0.000 0.456 622 S N 0.568 116.290 115.700 0.036 0.000 2.382 622 S HA -0.076 4.394 4.470 0.000 0.000 0.228 622 S C 1.724 176.210 174.600 -0.191 0.000 1.027 622 S CA 1.381 59.539 58.200 -0.069 0.000 0.991 622 S CB -0.756 62.388 63.200 -0.094 0.000 0.823 622 S HN 0.465 nan 8.310 nan 0.000 0.469 623 Y N 1.927 121.965 120.300 -0.437 0.000 2.081 623 Y HA -0.082 4.468 4.550 0.000 0.000 0.280 623 Y C 2.866 178.483 175.900 -0.471 0.000 1.163 623 Y CA 0.821 58.566 58.100 -0.591 0.000 1.135 623 Y CB -1.039 36.814 38.460 -1.012 0.000 0.970 623 Y HN 0.300 nan 8.280 nan 0.000 0.498 624 G N 0.002 108.661 108.800 -0.235 0.000 2.529 624 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 624 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 624 G C 1.080 175.912 174.900 -0.113 0.000 1.177 624 G CA 1.227 46.231 45.100 -0.159 0.000 0.773 624 G HN 0.525 nan 8.290 nan 0.000 0.573 625 K N 0.121 120.465 120.400 -0.092 0.000 2.504 625 K HA 0.491 4.811 4.320 0.000 0.000 0.278 625 K C 1.126 177.682 176.600 -0.073 0.000 1.025 625 K CA 1.415 57.665 56.287 -0.063 0.000 1.093 625 K CB -1.343 31.127 32.500 -0.052 0.000 0.873 625 K HN 1.953 nan 8.250 nan 0.000 0.483 626 R N 0.089 120.566 120.500 -0.037 0.000 3.188 626 R HA -0.098 4.243 4.340 0.000 0.000 0.247 626 R C 1.197 177.467 176.300 -0.050 0.000 0.918 626 R CA 2.655 58.741 56.100 -0.024 0.000 0.629 626 R CB -2.944 27.358 30.300 0.005 0.000 1.087 626 R HN 2.246 nan 8.270 nan 0.000 0.462 627 K N -0.373 119.988 120.400 -0.065 0.000 2.551 627 K HA 0.561 4.881 4.320 0.000 0.000 0.204 627 K C 1.750 178.330 176.600 -0.032 0.000 1.033 627 K CA 1.440 57.675 56.287 -0.088 0.000 1.187 627 K CB -0.430 31.988 32.500 -0.137 0.000 0.900 627 K HN 1.858 nan 8.250 nan 0.000 0.499 628 T N -1.807 112.740 114.554 -0.011 0.000 3.337 628 T HA 0.519 4.869 4.350 0.000 0.000 0.299 628 T C 1.865 176.567 174.700 0.004 0.000 0.998 628 T CA 0.621 62.726 62.100 0.008 0.000 0.948 628 T CB -0.527 68.352 68.868 0.020 0.000 1.170 628 T HN 0.517 nan 8.240 nan 0.000 0.508 629 L N -0.162 121.062 121.223 0.001 0.000 2.291 629 L HA 0.720 5.060 4.340 0.000 0.000 0.214 629 L C 1.417 178.282 176.870 -0.008 0.000 1.120 629 L CA 1.753 56.596 54.840 0.004 0.000 0.799 629 L CB -1.262 40.812 42.059 0.025 0.000 0.925 629 L HN 0.892 nan 8.230 nan 0.000 0.446 630 T N -4.170 110.375 114.554 -0.015 0.000 2.889 630 T HA 0.570 4.920 4.350 0.000 0.000 0.315 630 T C 0.754 175.444 174.700 -0.018 0.000 1.291 630 T CA 0.650 62.735 62.100 -0.025 0.000 1.028 630 T CB 0.446 69.284 68.868 -0.051 0.000 1.235 630 T HN 0.729 nan 8.240 nan 0.000 0.491 631 E N 0.586 120.778 120.200 -0.014 0.000 2.150 631 E HA 0.124 4.474 4.350 0.000 0.000 0.193 631 E C 2.358 178.953 176.600 -0.009 0.000 0.985 631 E CA 2.612 59.010 56.400 -0.003 0.000 0.814 631 E CB -1.681 28.018 29.700 -0.002 0.000 0.752 631 E HN 1.217 nan 8.360 nan 0.000 0.466 632 T N 0.418 114.952 114.554 -0.033 0.000 2.708 632 T HA 0.118 4.468 4.350 0.000 0.000 0.266 632 T C 2.451 177.117 174.700 -0.058 0.000 1.037 632 T CA 3.337 65.406 62.100 -0.051 0.000 1.146 632 T CB -0.867 67.943 68.868 -0.095 0.000 0.865 632 T HN 0.936 nan 8.240 nan 0.000 0.435 633 I N 0.629 121.155 120.570 -0.073 0.000 2.226 633 I HA 0.206 4.376 4.170 0.000 0.000 0.245 633 I C 2.892 178.982 176.117 -0.045 0.000 1.100 633 I CA 2.553 63.807 61.300 -0.076 0.000 1.374 633 I CB -2.215 35.739 38.000 -0.076 0.000 1.057 633 I HN 0.764 nan 8.210 nan 0.000 0.413 634 Y N 0.318 120.614 120.300 -0.008 0.000 2.145 634 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 634 Y C 2.986 178.953 175.900 0.112 0.000 1.145 634 Y CA 3.474 61.604 58.100 0.050 0.000 1.148 634 Y CB -1.502 37.002 38.460 0.073 0.000 0.981 634 Y HN 0.655 nan 8.280 nan 0.000 0.507 635 K N 0.586 121.032 120.400 0.076 0.000 2.209 635 K HA -0.171 4.149 4.320 0.000 0.000 0.204 635 K C 1.727 178.380 176.600 0.089 0.000 1.048 635 K CA 1.624 57.966 56.287 0.092 0.000 0.940 635 K CB -0.929 31.601 32.500 0.049 0.000 0.729 635 K HN 0.733 nan 8.250 nan 0.000 0.451 636 N N -1.092 117.630 118.700 0.037 0.000 2.251 636 N HA -0.045 4.695 4.740 0.000 0.000 0.181 636 N C 2.207 177.699 175.510 -0.030 0.000 1.019 636 N CA 1.628 54.688 53.050 0.017 0.000 0.862 636 N CB -0.662 37.823 38.487 -0.002 0.000 0.992 636 N HN 0.586 nan 8.380 nan 0.000 0.429 637 Y N -0.098 120.140 120.300 -0.103 0.000 2.181 637 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 637 Y C 2.047 177.782 175.900 -0.274 0.000 1.179 637 Y CA 1.790 59.724 58.100 -0.276 0.000 1.179 637 Y CB -1.423 36.797 38.460 -0.401 0.000 0.973 637 Y HN 0.110 nan 8.280 nan 0.000 0.519 638 Y N -0.670 119.650 120.300 0.032 0.000 2.503 638 Y HA 0.203 4.753 4.550 0.000 0.000 0.278 638 Y C 2.555 178.490 175.900 0.058 0.000 1.111 638 Y CA 1.005 59.142 58.100 0.062 0.000 1.270 638 Y CB -0.268 38.216 38.460 0.040 0.000 1.063 638 Y HN 0.335 nan 8.280 nan 0.000 0.548 639 R N 1.015 121.615 120.500 0.166 0.000 2.200 639 R HA 0.198 4.538 4.340 0.000 0.000 0.208 639 R C 0.739 177.101 176.300 0.102 0.000 1.033 639 R CA 0.488 56.659 56.100 0.118 0.000 1.000 639 R CB -1.437 28.919 30.300 0.095 0.000 0.906 639 R HN 0.307 nan 8.270 nan 0.000 0.462 640 I N 2.180 122.802 120.570 0.087 0.000 2.664 640 I HA 0.086 4.256 4.170 0.000 0.000 0.284 640 I C 1.579 177.774 176.117 0.130 0.000 1.154 640 I CA 0.856 62.211 61.300 0.092 0.000 1.402 640 I CB 1.388 39.343 38.000 -0.074 0.000 1.395 640 I HN 0.567 nan 8.210 nan 0.000 0.545 641 Q N 6.690 126.560 119.800 0.117 0.000 2.171 641 Q HA 0.293 4.633 4.340 0.000 0.000 0.218 641 Q C -0.221 175.817 176.000 0.063 0.000 0.822 641 Q CA -0.153 55.685 55.803 0.059 0.000 0.987 641 Q CB 0.650 29.412 28.738 0.040 0.000 1.144 641 Q HN 0.574 nan 8.270 nan 0.000 0.494 642 L N 1.159 122.483 121.223 0.168 0.000 2.324 642 L HA 0.728 5.068 4.340 0.000 0.000 0.274 642 L C -0.009 177.047 176.870 0.310 0.000 1.012 642 L CA -0.796 54.165 54.840 0.202 0.000 0.859 642 L CB 1.019 43.201 42.059 0.206 0.000 1.224 642 L HN 0.180 nan 8.230 nan 0.000 0.429 643 K N 5.188 125.619 120.400 0.052 0.000 2.154 643 K HA 0.531 4.851 4.320 0.000 0.000 0.264 643 K C -2.166 174.148 176.600 -0.476 0.000 1.008 643 K CA -1.029 55.214 56.287 -0.074 0.000 0.937 643 K CB -0.543 31.790 32.500 -0.277 0.000 1.002 643 K HN 0.554 nan 8.250 nan 0.000 0.469 644 P HA -0.224 nan 4.420 nan 0.000 0.217 644 P C 1.640 178.446 177.300 -0.823 0.000 1.151 644 P CA 2.190 64.400 63.100 -1.483 0.000 0.849 644 P CB 0.123 31.580 31.700 -0.405 0.000 0.787 645 E N -0.785 119.184 120.200 -0.384 0.000 2.219 645 E HA -0.241 4.109 4.350 0.000 0.000 0.198 645 E C 1.993 178.503 176.600 -0.150 0.000 0.998 645 E CA 2.059 58.341 56.400 -0.197 0.000 0.818 645 E CB -1.828 27.785 29.700 -0.144 0.000 0.741 645 E HN 0.468 nan 8.360 nan 0.000 0.477 646 Q N -1.225 118.474 119.800 -0.168 0.000 2.319 646 Q HA 0.424 4.764 4.340 0.000 0.000 0.209 646 Q C 1.888 177.990 176.000 0.170 0.000 0.884 646 Q CA 0.423 56.228 55.803 0.004 0.000 0.938 646 Q CB -0.469 28.288 28.738 0.033 0.000 1.098 646 Q HN 0.595 nan 8.270 nan 0.000 0.517 647 F N 2.183 122.152 119.950 0.032 0.000 2.091 647 F HA -0.247 4.280 4.527 0.000 0.000 0.299 647 F C 2.791 178.520 175.800 -0.118 0.000 1.103 647 F CA 1.836 59.816 58.000 -0.032 0.000 1.228 647 F CB -1.162 37.795 39.000 -0.072 0.000 0.984 647 F HN 0.429 nan 8.300 nan 0.000 0.477 648 S N -0.289 115.491 115.700 0.133 0.000 2.370 648 S HA -0.215 4.255 4.470 0.000 0.000 0.226 648 S C 2.376 177.077 174.600 0.168 0.000 1.033 648 S CA 1.461 59.777 58.200 0.193 0.000 1.011 648 S CB -1.342 61.891 63.200 0.055 0.000 0.852 648 S HN 0.443 nan 8.310 nan 0.000 0.457 649 S N 0.700 116.474 115.700 0.122 0.000 2.383 649 S HA -0.043 4.428 4.470 0.000 0.000 0.227 649 S C 1.785 176.461 174.600 0.126 0.000 1.026 649 S CA 1.366 59.633 58.200 0.110 0.000 0.981 649 S CB -0.805 62.452 63.200 0.096 0.000 0.818 649 S HN 0.572 nan 8.310 nan 0.000 0.472 650 Y N 1.402 121.723 120.300 0.034 0.000 2.263 650 Y HA 0.161 4.711 4.550 0.000 0.000 0.292 650 Y C 1.827 177.698 175.900 -0.048 0.000 1.130 650 Y CA 0.813 58.925 58.100 0.020 0.000 1.179 650 Y CB -0.263 38.245 38.460 0.079 0.000 0.998 650 Y HN 0.248 nan 8.280 nan 0.000 0.532 651 L N -0.299 120.799 121.223 -0.207 0.000 2.275 651 L HA -0.134 4.206 4.340 0.000 0.000 0.215 651 L C 1.759 178.587 176.870 -0.070 0.000 1.119 651 L CA 1.715 56.346 54.840 -0.349 0.000 0.790 651 L CB -0.545 41.010 42.059 -0.840 0.000 0.919 651 L HN 0.330 nan 8.230 nan 0.000 0.443 652 T N -4.390 110.162 114.554 -0.004 0.000 3.145 652 T HA 0.155 4.505 4.350 0.000 0.000 0.255 652 T C 0.685 175.361 174.700 -0.041 0.000 1.039 652 T CA -0.076 62.065 62.100 0.068 0.000 0.928 652 T CB -0.126 68.821 68.868 0.132 0.000 1.029 652 T HN 0.229 nan 8.240 nan 0.000 0.554 653 S N 1.118 116.727 115.700 -0.152 0.000 2.672 653 S HA 0.466 4.936 4.470 0.000 0.000 0.276 653 S C -2.022 172.448 174.600 -0.217 0.000 1.207 653 S CA -1.393 56.712 58.200 -0.159 0.000 1.002 653 S CB 1.474 64.576 63.200 -0.162 0.000 0.998 653 S HN -0.110 nan 8.310 nan 0.000 0.542 654 P HA 0.017 nan 4.420 nan 0.000 0.221 654 P C 1.288 178.467 177.300 -0.201 0.000 1.145 654 P CA 1.856 64.861 63.100 -0.159 0.000 0.795 654 P CB -0.637 31.010 31.700 -0.089 0.000 0.775 655 D N -0.806 119.460 120.400 -0.223 0.000 2.144 655 D HA -0.097 4.543 4.640 0.000 0.000 0.199 655 D C 1.897 178.020 176.300 -0.295 0.000 0.984 655 D CA 1.610 55.483 54.000 -0.210 0.000 0.834 655 D CB -0.756 39.943 40.800 -0.169 0.000 0.955 655 D HN 0.018 nan 8.370 nan 0.000 0.465 656 V N -1.182 118.461 119.914 -0.452 0.000 2.635 656 V HA 0.556 4.676 4.120 0.000 0.000 0.233 656 V C 2.477 178.083 176.094 -0.813 0.000 1.097 656 V CA 1.468 63.498 62.300 -0.450 0.000 1.134 656 V CB 0.700 32.310 31.823 -0.355 0.000 0.841 656 V HN 0.829 nan 8.190 nan 0.000 0.496 657 G N -0.889 107.474 108.800 -0.728 0.000 2.551 657 G HA2 -0.152 3.808 3.960 0.000 0.000 0.186 657 G HA3 -0.152 3.808 3.960 0.000 0.000 0.186 657 G C 0.013 174.607 174.900 -0.510 0.000 1.002 657 G CA -0.410 44.142 45.100 -0.913 0.000 0.723 657 G HN 0.232 nan 8.290 nan 0.000 0.481 658 F N 2.298 122.116 119.950 -0.221 0.000 2.612 658 F HA 0.414 4.941 4.527 0.000 0.000 0.389 658 F C 1.989 177.844 175.800 0.092 0.000 1.055 658 F CA 1.324 59.395 58.000 0.118 0.000 1.232 658 F CB 0.876 39.986 39.000 0.182 0.000 1.044 658 F HN 0.269 nan 8.300 nan 0.000 0.560 659 S N 2.012 117.890 115.700 0.297 0.000 2.428 659 S HA 0.357 4.827 4.470 0.000 0.000 0.230 659 S C 1.062 175.761 174.600 0.165 0.000 1.014 659 S CA 1.221 59.526 58.200 0.176 0.000 0.957 659 S CB -0.344 62.940 63.200 0.140 0.000 0.784 659 S HN 0.875 nan 8.310 nan 0.000 0.499 660 S N -2.662 113.181 115.700 0.237 0.000 2.611 660 S HA 0.751 5.221 4.470 0.000 0.000 0.268 660 S C -0.615 174.071 174.600 0.143 0.000 1.156 660 S CA -0.188 58.106 58.200 0.157 0.000 0.817 660 S CB -0.012 63.242 63.200 0.090 0.000 1.122 660 S HN 1.693 nan 8.310 nan 0.000 0.466 661 Y N -2.057 118.229 120.300 -0.022 0.000 2.689 661 Y HA 0.990 5.540 4.550 0.000 0.000 0.333 661 Y C -0.368 175.410 175.900 -0.204 0.000 1.208 661 Y CA 0.295 58.185 58.100 -0.349 0.000 1.055 661 Y CB -0.142 37.709 38.460 -1.017 0.000 1.304 661 Y HN 2.217 nan 8.280 nan 0.000 0.455 662 E N 0.455 120.498 120.200 -0.261 0.000 2.388 662 E HA 0.678 5.028 4.350 0.000 0.000 0.280 662 E C -1.908 174.665 176.600 -0.046 0.000 1.019 662 E CA -0.324 56.027 56.400 -0.083 0.000 0.806 662 E CB 1.891 31.591 29.700 -0.001 0.000 1.246 662 E HN 1.961 nan 8.360 nan 0.000 0.443 663 L N 1.061 122.285 121.223 0.003 0.000 2.456 663 L HA 0.765 5.105 4.340 0.000 0.000 0.257 663 L C 0.011 176.839 176.870 -0.071 0.000 1.162 663 L CA -0.136 54.651 54.840 -0.088 0.000 0.808 663 L CB 1.625 43.636 42.059 -0.081 0.000 1.136 663 L HN 0.625 nan 8.230 nan 0.000 0.466 677 P HA 0.578 nan 4.420 nan 0.000 0.272 677 P C -0.746 176.445 177.300 -0.183 0.000 1.223 677 P CA -0.260 62.767 63.100 -0.121 0.000 0.784 677 P CB 1.163 32.771 31.700 -0.152 0.000 0.923 678 V N 2.405 122.117 119.914 -0.335 0.000 2.656 678 V HA 0.392 4.512 4.120 0.000 0.000 0.307 678 V C -0.776 175.083 176.094 -0.391 0.000 1.051 678 V CA -0.529 61.661 62.300 -0.184 0.000 0.893 678 V CB 1.360 33.196 31.823 0.021 0.000 0.999 678 V HN 0.461 nan 8.190 nan 0.000 0.426 679 Y N 3.486 123.817 120.300 0.053 0.000 2.536 679 Y HA 0.746 5.296 4.550 0.000 0.000 0.347 679 Y C -0.266 175.525 175.900 -0.181 0.000 1.000 679 Y CA -1.042 57.011 58.100 -0.078 0.000 1.051 679 Y CB 1.802 40.234 38.460 -0.048 0.000 1.259 679 Y HN 0.390 nan 8.280 nan 0.000 0.468 680 L N 2.934 124.003 121.223 -0.257 0.000 2.322 680 L HA 0.555 4.895 4.340 0.000 0.000 0.281 680 L C -1.381 175.044 176.870 -0.742 0.000 1.014 680 L CA -0.541 54.014 54.840 -0.476 0.000 0.815 680 L CB 1.125 42.805 42.059 -0.632 0.000 1.247 680 L HN 0.467 nan 8.230 nan 0.000 0.421 681 F N 1.403 120.980 119.950 -0.621 0.000 2.467 681 F HA 0.444 4.971 4.527 0.000 0.000 0.336 681 F C 0.402 175.948 175.800 -0.424 0.000 1.123 681 F CA -0.548 57.076 58.000 -0.627 0.000 0.964 681 F CB 1.196 39.509 39.000 -1.145 0.000 1.136 681 F HN 0.365 nan 8.300 nan 0.000 0.447 682 H N 2.181 121.403 119.070 0.254 0.000 2.458 682 H HA 0.318 4.874 4.556 0.000 0.000 0.330 682 H C -0.616 174.974 175.328 0.437 0.000 1.111 682 H CA -0.869 55.343 56.048 0.273 0.000 1.245 682 H CB 2.289 32.103 29.762 0.087 0.000 1.456 682 H HN 0.487 nan 8.280 nan 0.000 0.488 683 K N 1.701 122.321 120.400 0.366 0.000 2.185 683 K HA 0.495 4.815 4.320 0.000 0.000 0.269 683 K C -0.316 176.347 176.600 0.107 0.000 0.987 683 K CA -0.700 55.679 56.287 0.152 0.000 0.865 683 K CB 1.025 33.451 32.500 -0.123 0.000 1.090 683 K HN 0.721 nan 8.250 nan 0.000 0.450 684 A N 2.669 125.547 122.820 0.097 0.000 2.531 684 A HA 0.380 4.700 4.320 0.000 0.000 0.236 684 A C 0.436 178.036 177.584 0.026 0.000 1.062 684 A CA 0.178 52.252 52.037 0.062 0.000 0.760 684 A CB 0.172 19.206 19.000 0.058 0.000 0.995 684 A HN 0.983 nan 8.150 nan 0.000 0.501 685 R N 0.000 120.511 120.500 0.019 0.000 2.786 685 R HA 0.000 4.340 4.340 0.000 0.000 0.208 685 R CA 0.000 56.103 56.100 0.006 0.000 0.921 685 R CB 0.000 30.303 30.300 0.005 0.000 0.687 685 R HN 0.000 nan 8.270 nan 0.000 0.535