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 1m10_1_A DATA FIRST_RESID 505 DATA SEQUENCE HDFYcSRLLD LVFLLDGSSR LSEAEFEVLK AFVVDMMEQL RISQKWVRVA DATA SEQUENCE VVEYHDGSHA YIGLKDRKRP SELRRIASQV KYAGSQVAST SEVLKYTLFQ DATA SEQUENCE IFSKIDRPEA SRIALLLMAS QEPQRMSRNF VRYVQGLKKK KVIVIPVGIG DATA SEQUENCE PHANLKQIRL IEKQAPENKA FVLSSVDELE QQRDEIVSYL cDLAPEAPP 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 505 H HA 0.000 nan 4.556 nan 0.000 0.296 505 H C 0.000 175.378 175.328 0.083 0.000 0.993 505 H CA 0.000 56.068 56.048 0.033 0.000 1.023 505 H CB 0.000 29.785 29.762 0.038 0.000 1.292 506 D N 1.771 122.309 120.400 0.231 0.000 1.888 506 D HA -0.130 4.510 4.640 0.001 0.000 0.284 506 D C 1.116 177.591 176.300 0.292 0.000 1.384 506 D CA 1.541 55.695 54.000 0.256 0.000 1.146 506 D CB -0.673 40.315 40.800 0.314 0.000 2.055 506 D HN 0.264 nan 8.370 nan 0.000 0.666 507 F N -0.795 119.234 119.950 0.132 0.000 2.380 507 F HA 0.503 5.030 4.527 0.000 0.000 0.321 507 F C -0.569 175.367 175.800 0.225 0.000 1.103 507 F CA -1.217 56.865 58.000 0.136 0.000 1.067 507 F CB 0.970 40.028 39.000 0.098 0.000 1.265 507 F HN 0.196 nan 8.300 nan 0.000 0.517 508 Y N 3.680 123.722 120.300 -0.430 0.000 2.314 508 Y HA 0.448 4.999 4.550 0.001 0.000 0.317 508 Y C -1.342 174.412 175.900 -0.243 0.000 1.234 508 Y CA -2.098 55.710 58.100 -0.488 0.000 1.111 508 Y CB 0.462 38.771 38.460 -0.251 0.000 1.283 508 Y HN 1.258 nan 8.280 nan 0.000 0.418 509 c N 2.619 121.312 118.600 0.154 0.000 2.564 509 c HA 0.979 5.550 4.570 0.001 0.000 0.381 509 c C -0.271 173.904 174.090 0.143 0.000 1.297 509 c CA -0.284 56.079 56.329 0.056 0.000 1.846 509 c CB 1.451 43.989 42.510 0.046 0.000 2.198 509 c HN 1.173 nan 8.230 nan 0.000 0.507 510 S N 0.605 116.306 115.700 0.002 0.000 2.619 510 S HA 0.808 5.278 4.470 0.001 0.000 0.280 510 S C -0.828 173.698 174.600 -0.124 0.000 1.150 510 S CA -0.534 57.658 58.200 -0.014 0.000 0.978 510 S CB 0.687 63.852 63.200 -0.057 0.000 1.041 510 S HN 0.981 nan 8.310 nan 0.000 0.485 511 R N 2.031 122.472 120.500 -0.098 0.000 2.929 511 R HA 0.503 4.843 4.340 0.001 0.000 0.259 511 R C -1.173 175.089 176.300 -0.065 0.000 1.141 511 R CA -0.928 55.091 56.100 -0.135 0.000 0.991 511 R CB 0.821 31.071 30.300 -0.083 0.000 1.287 511 R HN 0.550 nan 8.270 nan 0.000 0.450 512 L N 3.021 124.217 121.223 -0.045 0.000 2.385 512 L HA 0.321 4.662 4.340 0.001 0.000 0.285 512 L C -1.216 175.679 176.870 0.042 0.000 1.125 512 L CA -0.192 54.687 54.840 0.065 0.000 0.890 512 L CB 0.352 42.444 42.059 0.055 0.000 1.251 512 L HN 0.293 nan 8.230 nan 0.000 0.445 513 L N 3.774 125.038 121.223 0.068 0.000 2.409 513 L HA 0.557 4.898 4.340 0.001 0.000 0.262 513 L C -1.244 175.652 176.870 0.044 0.000 0.992 513 L CA -0.247 54.610 54.840 0.028 0.000 0.817 513 L CB 2.402 44.462 42.059 0.001 0.000 1.350 513 L HN 0.195 nan 8.230 nan 0.000 0.411 514 D N 4.172 124.590 120.400 0.031 0.000 2.408 514 D HA 0.338 4.978 4.640 0.001 0.000 0.261 514 D C -1.214 175.119 176.300 0.055 0.000 1.190 514 D CA 0.005 54.049 54.000 0.074 0.000 0.910 514 D CB 1.453 42.339 40.800 0.143 0.000 1.097 514 D HN 0.399 nan 8.370 nan 0.000 0.522 515 L N 2.820 124.029 121.223 -0.024 0.000 2.264 515 L HA 0.445 4.785 4.340 0.001 0.000 0.289 515 L C -1.117 175.627 176.870 -0.210 0.000 1.044 515 L CA -0.495 54.252 54.840 -0.155 0.000 0.807 515 L CB 1.473 43.362 42.059 -0.283 0.000 1.192 515 L HN -0.022 nan 8.230 nan 0.000 0.425 516 V N 5.947 125.755 119.914 -0.177 0.000 2.435 516 V HA 0.425 4.546 4.120 0.001 0.000 0.290 516 V C -0.401 175.560 176.094 -0.222 0.000 1.030 516 V CA -0.355 61.869 62.300 -0.127 0.000 0.881 516 V CB 1.263 33.085 31.823 -0.002 0.000 0.983 516 V HN 0.515 nan 8.190 nan 0.000 0.445 517 F N 5.092 125.090 119.950 0.080 0.000 2.420 517 F HA 0.640 5.168 4.527 0.000 0.000 0.342 517 F C 0.054 175.937 175.800 0.137 0.000 1.113 517 F CA -0.786 57.273 58.000 0.099 0.000 1.059 517 F CB 1.450 40.491 39.000 0.067 0.000 1.128 517 F HN 0.187 nan 8.300 nan 0.000 0.475 518 L N 5.746 127.194 121.223 0.375 0.000 2.388 518 L HA 0.420 4.761 4.340 0.001 0.000 0.267 518 L C -1.391 175.792 176.870 0.522 0.000 0.995 518 L CA -0.737 54.306 54.840 0.339 0.000 0.864 518 L CB 1.077 43.204 42.059 0.113 0.000 1.216 518 L HN 0.320 nan 8.230 nan 0.000 0.430 519 L N 2.430 123.977 121.223 0.540 0.000 2.275 519 L HA 0.360 4.701 4.340 0.001 0.000 0.288 519 L C 0.428 177.465 176.870 0.278 0.000 1.046 519 L CA -0.083 55.006 54.840 0.415 0.000 0.805 519 L CB 0.696 42.911 42.059 0.260 0.000 1.193 519 L HN 0.389 nan 8.230 nan 0.000 0.426 520 D N 2.394 122.853 120.400 0.100 0.000 2.412 520 D HA 0.105 4.745 4.640 0.001 0.000 0.257 520 D C 0.605 176.797 176.300 -0.181 0.000 1.217 520 D CA 0.274 54.068 54.000 -0.344 0.000 0.897 520 D CB 1.353 42.111 40.800 -0.070 0.000 1.132 520 D HN 0.757 nan 8.370 nan 0.000 0.493 521 G N 2.513 111.089 108.800 -0.374 0.000 4.125 521 G HA2 0.196 4.156 3.960 0.001 0.000 0.301 521 G HA3 0.196 4.156 3.960 0.001 0.000 0.301 521 G C 0.432 175.083 174.900 -0.415 0.000 1.273 521 G CA -0.245 44.645 45.100 -0.350 0.000 1.095 521 G HN 0.423 nan 8.290 nan 0.000 0.582 522 S N -0.917 114.589 115.700 -0.323 0.000 2.745 522 S HA 0.480 4.951 4.470 0.001 0.000 0.292 522 S C 1.688 176.141 174.600 -0.245 0.000 1.133 522 S CA 0.436 58.478 58.200 -0.263 0.000 0.998 522 S CB 1.669 64.774 63.200 -0.158 0.000 1.087 522 S HN 0.427 nan 8.310 nan 0.000 0.551 523 S N 0.436 116.035 115.700 -0.167 0.000 2.515 523 S HA 0.028 4.498 4.470 0.001 0.000 0.231 523 S C 1.372 175.967 174.600 -0.007 0.000 0.987 523 S CA -0.181 57.988 58.200 -0.052 0.000 0.936 523 S CB -0.434 62.738 63.200 -0.046 0.000 0.766 523 S HN 0.647 nan 8.310 nan 0.000 0.528 524 R N 1.107 121.578 120.500 -0.049 0.000 2.421 524 R HA 0.237 4.577 4.340 0.001 0.000 0.208 524 R C -0.227 176.108 176.300 0.059 0.000 1.103 524 R CA 0.297 56.385 56.100 -0.020 0.000 1.065 524 R CB -1.003 29.276 30.300 -0.037 0.000 0.839 524 R HN 0.506 nan 8.270 nan 0.000 0.480 525 L N 0.705 121.981 121.223 0.089 0.000 2.482 525 L HA 0.185 4.525 4.340 0.001 0.000 0.269 525 L C 0.263 177.275 176.870 0.238 0.000 0.967 525 L CA -0.642 54.294 54.840 0.160 0.000 0.851 525 L CB 2.146 44.331 42.059 0.210 0.000 1.242 525 L HN -0.015 nan 8.230 nan 0.000 0.404 526 S N 0.827 116.610 115.700 0.138 0.000 2.580 526 S HA 0.020 4.491 4.470 0.001 0.000 0.266 526 S C 0.987 175.554 174.600 -0.055 0.000 1.354 526 S CA 0.010 58.228 58.200 0.030 0.000 1.008 526 S CB 1.361 64.547 63.200 -0.022 0.000 0.898 526 S HN 0.822 nan 8.310 nan 0.000 0.555 527 E N 1.285 121.147 120.200 -0.563 0.000 2.051 527 E HA -0.173 4.178 4.350 0.001 0.000 0.192 527 E C 2.224 178.729 176.600 -0.159 0.000 0.991 527 E CA 1.214 57.117 56.400 -0.828 0.000 0.799 527 E CB -0.675 28.491 29.700 -0.889 0.000 0.748 527 E HN 0.851 nan 8.360 nan 0.000 0.449 528 A N 1.059 123.801 122.820 -0.130 0.000 1.948 528 A HA -0.251 4.069 4.320 0.001 0.000 0.220 528 A C 1.869 179.468 177.584 0.024 0.000 1.177 528 A CA 1.883 53.896 52.037 -0.040 0.000 0.636 528 A CB -0.522 18.451 19.000 -0.045 0.000 0.815 528 A HN 0.378 nan 8.150 nan 0.000 0.449 529 E N -1.937 118.299 120.200 0.060 0.000 2.285 529 E HA -0.036 4.315 4.350 0.001 0.000 0.194 529 E C 1.567 178.272 176.600 0.175 0.000 0.997 529 E CA 0.441 56.899 56.400 0.097 0.000 0.845 529 E CB -0.143 29.617 29.700 0.100 0.000 0.782 529 E HN 0.671 nan 8.360 nan 0.000 0.491 530 F N 2.607 122.605 119.950 0.081 0.000 2.146 530 F HA -0.143 4.384 4.527 0.001 0.000 0.298 530 F C 2.049 177.883 175.800 0.057 0.000 1.096 530 F CA 1.203 59.278 58.000 0.126 0.000 1.275 530 F CB 0.121 39.310 39.000 0.316 0.000 1.008 530 F HN -0.132 nan 8.300 nan 0.000 0.480 531 E N 0.179 120.428 120.200 0.081 0.000 2.097 531 E HA -0.174 4.177 4.350 0.001 0.000 0.196 531 E C 2.449 179.002 176.600 -0.079 0.000 1.000 531 E CA 1.553 57.931 56.400 -0.037 0.000 0.804 531 E CB -1.053 28.651 29.700 0.005 0.000 0.740 531 E HN 0.333 nan 8.360 nan 0.000 0.454 532 V N 1.229 121.123 119.914 -0.034 0.000 2.913 532 V HA -0.173 3.948 4.120 0.001 0.000 0.260 532 V C 2.216 178.291 176.094 -0.032 0.000 1.098 532 V CA 0.998 63.284 62.300 -0.024 0.000 1.121 532 V CB -0.441 31.380 31.823 -0.002 0.000 0.714 532 V HN 0.117 nan 8.190 nan 0.000 0.487 533 L N -0.112 121.054 121.223 -0.094 0.000 2.168 533 L HA 0.063 4.403 4.340 0.001 0.000 0.203 533 L C 2.331 179.115 176.870 -0.144 0.000 1.078 533 L CA 1.736 56.518 54.840 -0.095 0.000 0.780 533 L CB -0.591 41.367 42.059 -0.167 0.000 0.939 533 L HN 0.097 nan 8.230 nan 0.000 0.451 534 K N -0.144 120.057 120.400 -0.332 0.000 2.063 534 K HA -0.156 4.164 4.320 0.001 0.000 0.208 534 K C 2.066 178.533 176.600 -0.222 0.000 1.048 534 K CA 1.419 57.499 56.287 -0.346 0.000 0.928 534 K CB -0.436 31.839 32.500 -0.374 0.000 0.713 534 K HN 0.471 nan 8.250 nan 0.000 0.442 535 A N 1.694 124.430 122.820 -0.139 0.000 1.859 535 A HA -0.235 4.086 4.320 0.001 0.000 0.217 535 A C 2.016 179.543 177.584 -0.095 0.000 1.198 535 A CA 1.686 53.663 52.037 -0.100 0.000 0.629 535 A CB -0.980 17.991 19.000 -0.048 0.000 0.830 535 A HN 0.401 nan 8.150 nan 0.000 0.446 536 F N 1.142 120.988 119.950 -0.174 0.000 2.111 536 F HA -0.261 4.267 4.527 0.001 0.000 0.300 536 F C 2.098 177.759 175.800 -0.232 0.000 1.088 536 F CA 2.216 60.120 58.000 -0.160 0.000 1.243 536 F CB -0.544 38.381 39.000 -0.125 0.000 0.996 536 F HN 0.044 nan 8.300 nan 0.000 0.483 537 V N -0.489 119.121 119.914 -0.508 0.000 2.270 537 V HA -0.272 3.848 4.120 0.001 0.000 0.245 537 V C 2.481 178.210 176.094 -0.610 0.000 1.043 537 V CA 1.575 63.362 62.300 -0.854 0.000 1.014 537 V CB -1.196 30.114 31.823 -0.855 0.000 0.645 537 V HN 0.268 nan 8.190 nan 0.000 0.447 538 V N 0.784 120.460 119.914 -0.398 0.000 2.370 538 V HA -0.342 3.779 4.120 0.001 0.000 0.252 538 V C 2.248 178.177 176.094 -0.275 0.000 1.068 538 V CA 2.479 64.611 62.300 -0.280 0.000 1.061 538 V CB -0.822 30.879 31.823 -0.202 0.000 0.656 538 V HN 0.588 nan 8.190 nan 0.000 0.455 539 D N -0.893 119.324 120.400 -0.305 0.000 2.077 539 D HA -0.124 4.516 4.640 0.001 0.000 0.196 539 D C 2.230 178.330 176.300 -0.334 0.000 0.986 539 D CA 1.054 54.876 54.000 -0.296 0.000 0.829 539 D CB -0.332 40.320 40.800 -0.247 0.000 0.983 539 D HN 0.168 nan 8.370 nan 0.000 0.453 540 M N -0.174 119.173 119.600 -0.421 0.000 2.116 540 M HA -0.213 4.267 4.480 0.001 0.000 0.255 540 M C 2.205 178.389 176.300 -0.194 0.000 1.075 540 M CA 1.428 56.531 55.300 -0.328 0.000 1.087 540 M CB -0.690 31.696 32.600 -0.357 0.000 1.340 540 M HN 0.173 nan 8.290 nan 0.000 0.402 541 M N -0.656 118.829 119.600 -0.192 0.000 2.099 541 M HA -0.192 4.288 4.480 0.001 0.000 0.262 541 M C 1.941 178.133 176.300 -0.179 0.000 1.067 541 M CA 1.597 56.829 55.300 -0.113 0.000 1.124 541 M CB -0.420 32.118 32.600 -0.104 0.000 1.353 541 M HN 0.242 nan 8.290 nan 0.000 0.410 542 E N 0.444 120.501 120.200 -0.238 0.000 2.070 542 E HA -0.247 4.103 4.350 0.001 0.000 0.197 542 E C 1.423 177.729 176.600 -0.490 0.000 1.004 542 E CA 1.149 57.379 56.400 -0.283 0.000 0.805 542 E CB -0.335 29.194 29.700 -0.286 0.000 0.744 542 E HN 0.587 nan 8.360 nan 0.000 0.451 543 Q N 0.312 119.758 119.800 -0.588 0.000 2.425 543 Q HA 0.062 4.403 4.340 0.001 0.000 0.213 543 Q C -0.486 175.052 176.000 -0.771 0.000 0.950 543 Q CA 0.414 55.616 55.803 -1.001 0.000 0.979 543 Q CB -0.261 28.105 28.738 -0.620 0.000 0.997 543 Q HN 0.238 nan 8.270 nan 0.000 0.509 544 L N 0.500 121.462 121.223 -0.434 0.000 2.588 544 L HA 0.317 4.658 4.340 0.001 0.000 0.263 544 L C -0.435 176.457 176.870 0.036 0.000 0.935 544 L CA -0.887 53.905 54.840 -0.079 0.000 0.891 544 L CB 1.986 44.017 42.059 -0.046 0.000 1.318 544 L HN 0.014 nan 8.230 nan 0.000 0.409 545 R N 3.529 124.125 120.500 0.160 0.000 2.723 545 R HA 0.140 4.480 4.340 0.001 0.000 0.358 545 R C -0.360 176.034 176.300 0.156 0.000 0.966 545 R CA 0.325 56.540 56.100 0.192 0.000 1.022 545 R CB -0.376 30.099 30.300 0.292 0.000 0.945 545 R HN 0.464 nan 8.270 nan 0.000 0.420 546 I N 3.016 123.643 120.570 0.095 0.000 2.379 546 I HA -0.028 4.142 4.170 0.001 0.000 0.290 546 I C 0.292 176.446 176.117 0.061 0.000 1.063 546 I CA 0.685 62.028 61.300 0.071 0.000 1.351 546 I CB 0.578 38.600 38.000 0.037 0.000 1.410 546 I HN 0.678 nan 8.210 nan 0.000 0.505 547 S N 3.951 119.684 115.700 0.055 0.000 2.622 547 S HA 0.081 4.551 4.470 0.001 0.000 0.275 547 S C -0.357 174.237 174.600 -0.010 0.000 1.112 547 S CA -0.937 57.266 58.200 0.005 0.000 0.837 547 S CB 1.349 64.528 63.200 -0.035 0.000 1.082 547 S HN 0.638 nan 8.310 nan 0.000 0.456 548 Q N 0.014 119.789 119.800 -0.042 0.000 2.431 548 Q HA 0.173 4.513 4.340 0.001 0.000 0.210 548 Q C 0.951 176.891 176.000 -0.100 0.000 0.958 548 Q CA 0.506 56.284 55.803 -0.043 0.000 0.957 548 Q CB -0.147 28.567 28.738 -0.041 0.000 1.007 548 Q HN 0.627 nan 8.270 nan 0.000 0.511 549 K N -2.005 118.286 120.400 -0.181 0.000 2.370 549 K HA 0.050 4.371 4.320 0.001 0.000 0.194 549 K C 0.643 176.957 176.600 -0.476 0.000 1.070 549 K CA 0.273 56.304 56.287 -0.426 0.000 0.998 549 K CB 0.478 32.589 32.500 -0.648 0.000 0.911 549 K HN 0.232 nan 8.250 nan 0.000 0.533 550 W N -0.647 120.659 121.300 0.010 0.000 4.168 550 W HA 0.214 4.874 4.660 -0.000 0.000 0.211 550 W C -0.132 176.391 176.519 0.007 0.000 1.002 550 W CA -0.434 56.917 57.345 0.009 0.000 1.903 550 W CB 1.139 30.608 29.460 0.015 0.000 0.828 550 W HN -0.403 nan 8.180 nan 0.000 0.876 551 V N 2.517 122.604 119.914 0.288 0.000 2.447 551 V HA 0.403 4.523 4.120 0.001 0.000 0.292 551 V C -0.324 175.832 176.094 0.103 0.000 1.021 551 V CA -0.741 61.654 62.300 0.158 0.000 0.850 551 V CB 1.378 33.278 31.823 0.129 0.000 1.005 551 V HN -0.030 nan 8.190 nan 0.000 0.426 552 R N 2.774 123.321 120.500 0.077 0.000 2.596 552 R HA 0.896 5.237 4.340 0.001 0.000 0.267 552 R C -0.767 175.560 176.300 0.045 0.000 1.026 552 R CA -0.534 55.599 56.100 0.055 0.000 1.087 552 R CB 2.195 32.523 30.300 0.048 0.000 1.132 552 R HN 0.606 nan 8.270 nan 0.000 0.531 553 V N -2.825 117.119 119.914 0.049 0.000 3.202 553 V HA 0.965 5.086 4.120 0.001 0.000 0.306 553 V C -1.441 174.697 176.094 0.073 0.000 1.283 553 V CA -1.081 61.252 62.300 0.055 0.000 1.065 553 V CB 1.958 33.851 31.823 0.116 0.000 1.079 553 V HN 0.917 nan 8.190 nan 0.000 0.448 554 A N 0.542 123.426 122.820 0.107 0.000 2.566 554 A HA 0.863 5.184 4.320 0.001 0.000 0.297 554 A C -1.419 176.306 177.584 0.234 0.000 1.059 554 A CA -0.510 51.603 52.037 0.127 0.000 0.691 554 A CB 2.001 21.029 19.000 0.047 0.000 1.282 554 A HN 1.702 nan 8.150 nan 0.000 0.401 555 V N 1.837 121.898 119.914 0.246 0.000 2.444 555 V HA 0.628 4.748 4.120 0.001 0.000 0.294 555 V C -0.646 175.643 176.094 0.324 0.000 1.022 555 V CA -0.540 61.931 62.300 0.284 0.000 0.850 555 V CB 1.470 33.396 31.823 0.172 0.000 0.992 555 V HN 0.765 nan 8.190 nan 0.000 0.426 556 V N 4.326 124.438 119.914 0.331 0.000 2.525 556 V HA 0.551 4.672 4.120 0.001 0.000 0.299 556 V C -0.455 175.889 176.094 0.417 0.000 1.034 556 V CA -0.727 61.785 62.300 0.353 0.000 0.863 556 V CB 2.009 33.985 31.823 0.255 0.000 0.999 556 V HN 1.064 nan 8.190 nan 0.000 0.423 557 E N 4.766 125.252 120.200 0.476 0.000 2.191 557 E HA 0.692 5.042 4.350 0.001 0.000 0.278 557 E C -1.006 175.826 176.600 0.387 0.000 0.972 557 E CA -0.546 56.122 56.400 0.446 0.000 0.804 557 E CB 1.642 31.603 29.700 0.434 0.000 1.110 557 E HN 0.651 nan 8.360 nan 0.000 0.394 558 Y N 0.462 120.835 120.300 0.123 0.000 2.693 558 Y HA 0.759 5.309 4.550 0.001 0.000 0.331 558 Y C 0.686 176.587 175.900 0.000 0.000 1.092 558 Y CA -0.616 57.458 58.100 -0.043 0.000 1.131 558 Y CB 1.072 39.529 38.460 -0.005 0.000 1.318 558 Y HN 0.829 nan 8.280 nan 0.000 0.510 559 H N -2.170 116.970 119.070 0.117 0.000 5.297 559 H HA 0.035 4.592 4.556 0.001 0.000 0.086 559 H C -1.470 173.912 175.328 0.090 0.000 1.319 559 H CA -0.127 55.928 56.048 0.012 0.000 0.457 559 H CB -0.438 29.270 29.762 -0.090 0.000 1.612 559 H HN 0.549 nan 8.280 nan 0.000 0.089 560 D N 2.463 123.008 120.400 0.242 0.000 2.380 560 D HA 0.425 5.065 4.640 0.001 0.000 0.230 560 D C 1.005 177.279 176.300 -0.042 0.000 1.154 560 D CA 1.169 55.255 54.000 0.143 0.000 0.859 560 D CB 1.188 42.121 40.800 0.222 0.000 1.045 560 D HN 0.874 nan 8.370 nan 0.000 0.495 561 G N 2.329 111.078 108.800 -0.086 0.000 2.819 561 G HA2 -0.180 3.780 3.960 0.001 0.000 0.682 561 G HA3 -0.180 3.780 3.960 0.001 0.000 0.682 561 G C -0.177 174.516 174.900 -0.345 0.000 1.481 561 G CA -0.740 44.232 45.100 -0.214 0.000 0.904 561 G HN 0.424 nan 8.290 nan 0.000 0.563 562 S N -0.063 115.336 115.700 -0.501 0.000 2.646 562 S HA 0.674 5.145 4.470 0.001 0.000 0.276 562 S C -0.299 173.895 174.600 -0.677 0.000 1.222 562 S CA -0.385 57.500 58.200 -0.524 0.000 1.014 562 S CB 1.387 64.065 63.200 -0.870 0.000 0.991 562 S HN 0.737 nan 8.310 nan 0.000 0.533 563 H N 0.346 119.280 119.070 -0.227 0.000 2.716 563 H HA 0.475 5.031 4.556 0.001 0.000 0.260 563 H C -0.234 175.012 175.328 -0.136 0.000 1.280 563 H CA -0.282 55.645 56.048 -0.201 0.000 1.506 563 H CB 0.570 30.272 29.762 -0.101 0.000 1.514 563 H HN 0.731 nan 8.280 nan 0.000 0.502 564 A N 2.303 125.048 122.820 -0.124 0.000 2.491 564 A HA 0.126 4.447 4.320 0.001 0.000 0.261 564 A C -0.292 177.248 177.584 -0.074 0.000 1.101 564 A CA 0.168 52.206 52.037 0.002 0.000 0.772 564 A CB -0.029 18.984 19.000 0.021 0.000 1.043 564 A HN 0.800 nan 8.150 nan 0.000 0.501 565 Y N 2.246 122.601 120.300 0.091 0.000 2.559 565 Y HA 0.354 4.905 4.550 0.001 0.000 0.279 565 Y C 0.583 176.521 175.900 0.063 0.000 1.117 565 Y CA 0.388 58.535 58.100 0.078 0.000 1.263 565 Y CB 0.425 38.936 38.460 0.085 0.000 1.230 565 Y HN 0.501 nan 8.280 nan 0.000 0.528 566 I N -0.800 119.909 120.570 0.232 0.000 2.828 566 I HA 0.636 4.806 4.170 0.001 0.000 0.302 566 I C -0.049 176.132 176.117 0.106 0.000 1.101 566 I CA -1.051 60.336 61.300 0.144 0.000 1.031 566 I CB 2.319 40.402 38.000 0.138 0.000 1.231 566 I HN -0.034 nan 8.210 nan 0.000 0.427 567 G N 2.748 111.587 108.800 0.066 0.000 2.563 567 G HA2 0.555 4.515 3.960 0.001 0.000 0.302 567 G HA3 0.555 4.515 3.960 0.001 0.000 0.302 567 G C 0.365 175.275 174.900 0.018 0.000 1.301 567 G CA -0.619 44.500 45.100 0.031 0.000 0.965 567 G HN 0.615 nan 8.290 nan 0.000 0.480 568 L N -0.028 121.190 121.223 -0.008 0.000 2.043 568 L HA -0.124 4.217 4.340 0.001 0.000 0.212 568 L C 2.614 179.487 176.870 0.005 0.000 1.075 568 L CA 1.312 56.153 54.840 0.001 0.000 0.752 568 L CB -0.150 41.904 42.059 -0.010 0.000 0.891 568 L HN 0.494 nan 8.230 nan 0.000 0.432 569 K N -0.599 119.799 120.400 -0.003 0.000 2.444 569 K HA 0.020 4.341 4.320 0.001 0.000 0.193 569 K C -0.241 176.359 176.600 0.000 0.000 1.024 569 K CA -0.139 56.146 56.287 -0.004 0.000 1.077 569 K CB 0.013 32.508 32.500 -0.008 0.000 0.833 569 K HN 0.185 nan 8.250 nan 0.000 0.517 570 D N 2.037 122.442 120.400 0.009 0.000 2.412 570 D HA -0.008 4.633 4.640 0.001 0.000 0.257 570 D C -0.274 176.033 176.300 0.010 0.000 1.217 570 D CA 0.550 54.558 54.000 0.014 0.000 0.897 570 D CB 0.454 41.271 40.800 0.028 0.000 1.132 570 D HN -0.082 nan 8.370 nan 0.000 0.493 571 R N 3.247 123.749 120.500 0.004 0.000 2.205 571 R HA 0.360 4.700 4.340 0.001 0.000 0.342 571 R C -0.077 176.225 176.300 0.004 0.000 1.058 571 R CA -0.271 55.828 56.100 -0.001 0.000 0.904 571 R CB 0.611 30.906 30.300 -0.009 0.000 1.089 571 R HN 0.253 nan 8.270 nan 0.000 0.471 572 K N 2.496 122.900 120.400 0.006 0.000 2.543 572 K HA 0.240 4.560 4.320 0.001 0.000 0.255 572 K C -0.905 175.700 176.600 0.008 0.000 0.934 572 K CA -1.072 55.220 56.287 0.009 0.000 0.810 572 K CB 2.568 35.079 32.500 0.018 0.000 1.315 572 K HN 0.463 nan 8.250 nan 0.000 0.433 573 R N 1.381 121.885 120.500 0.006 0.000 2.698 573 R HA 0.021 4.361 4.340 0.001 0.000 0.266 573 R C -2.114 174.191 176.300 0.009 0.000 1.026 573 R CA -1.037 55.067 56.100 0.006 0.000 1.102 573 R CB -0.425 29.878 30.300 0.006 0.000 0.978 573 R HN 0.194 nan 8.270 nan 0.000 0.436 574 P HA -0.330 nan 4.420 nan 0.000 0.217 574 P C 1.153 178.452 177.300 -0.001 0.000 1.158 574 P CA 2.232 65.337 63.100 0.008 0.000 0.887 574 P CB -0.013 31.694 31.700 0.013 0.000 0.792 575 S N -0.657 115.043 115.700 0.000 0.000 2.359 575 S HA -0.271 4.199 4.470 0.001 0.000 0.223 575 S C 2.003 176.600 174.600 -0.005 0.000 1.039 575 S CA 1.604 59.801 58.200 -0.004 0.000 1.042 575 S CB -1.444 61.756 63.200 0.000 0.000 0.915 575 S HN 0.039 nan 8.310 nan 0.000 0.439 576 E N 1.712 121.913 120.200 0.002 0.000 2.049 576 E HA -0.074 4.276 4.350 0.001 0.000 0.198 576 E C 1.945 178.549 176.600 0.007 0.000 1.007 576 E CA 1.393 57.797 56.400 0.007 0.000 0.809 576 E CB -0.779 28.928 29.700 0.012 0.000 0.749 576 E HN 0.622 nan 8.360 nan 0.000 0.450 577 L N 0.066 121.294 121.223 0.009 0.000 1.924 577 L HA -0.261 4.079 4.340 0.001 0.000 0.222 577 L C 2.602 179.465 176.870 -0.012 0.000 1.081 577 L CA 1.972 56.819 54.840 0.011 0.000 0.780 577 L CB -0.711 41.358 42.059 0.017 0.000 0.891 577 L HN 0.145 nan 8.230 nan 0.000 0.434 578 R N -0.454 120.028 120.500 -0.030 0.000 2.234 578 R HA -0.320 4.021 4.340 0.001 0.000 0.262 578 R C 2.296 178.559 176.300 -0.061 0.000 1.150 578 R CA 2.298 58.360 56.100 -0.062 0.000 0.981 578 R CB -0.718 29.543 30.300 -0.065 0.000 0.899 578 R HN 0.416 nan 8.270 nan 0.000 0.458 579 R N 1.026 121.504 120.500 -0.036 0.000 2.107 579 R HA -0.138 4.202 4.340 0.001 0.000 0.223 579 R C 2.371 178.653 176.300 -0.030 0.000 1.138 579 R CA 1.873 57.955 56.100 -0.030 0.000 0.900 579 R CB -0.441 29.852 30.300 -0.011 0.000 0.814 579 R HN 0.148 nan 8.270 nan 0.000 0.437 580 I N 1.252 121.820 120.570 -0.004 0.000 2.121 580 I HA -0.399 3.772 4.170 0.001 0.000 0.243 580 I C 2.652 178.745 176.117 -0.041 0.000 1.047 580 I CA 1.798 63.109 61.300 0.017 0.000 1.308 580 I CB -0.739 37.300 38.000 0.064 0.000 1.015 580 I HN 0.524 nan 8.210 nan 0.000 0.410 581 A N 0.710 123.492 122.820 -0.064 0.000 1.917 581 A HA -0.292 4.028 4.320 0.001 0.000 0.219 581 A C 2.435 179.903 177.584 -0.193 0.000 1.182 581 A CA 2.698 54.651 52.037 -0.139 0.000 0.633 581 A CB -0.868 18.046 19.000 -0.143 0.000 0.819 581 A HN 0.615 nan 8.150 nan 0.000 0.448 582 S N -0.890 114.724 115.700 -0.143 0.000 2.489 582 S HA -0.087 4.383 4.470 0.001 0.000 0.228 582 S C 1.472 176.012 174.600 -0.100 0.000 0.995 582 S CA 0.963 59.081 58.200 -0.136 0.000 0.934 582 S CB -0.337 62.802 63.200 -0.101 0.000 0.771 582 S HN 0.685 nan 8.310 nan 0.000 0.522 583 Q N 1.068 120.821 119.800 -0.078 0.000 2.280 583 Q HA 0.274 4.614 4.340 0.001 0.000 0.202 583 Q C -0.511 175.462 176.000 -0.045 0.000 0.903 583 Q CA -0.200 55.586 55.803 -0.028 0.000 0.948 583 Q CB 0.330 29.076 28.738 0.014 0.000 1.058 583 Q HN 0.356 nan 8.270 nan 0.000 0.493 584 V N 3.360 123.159 119.914 -0.191 0.000 2.434 584 V HA -0.073 4.048 4.120 0.001 0.000 0.281 584 V C 0.635 176.761 176.094 0.054 0.000 1.005 584 V CA 0.521 62.590 62.300 -0.384 0.000 1.089 584 V CB -0.083 31.403 31.823 -0.562 0.000 0.978 584 V HN 0.180 nan 8.190 nan 0.000 0.474 585 K N 5.216 125.696 120.400 0.134 0.000 2.447 585 K HA 0.027 4.347 4.320 0.001 0.000 0.281 585 K C -0.084 176.574 176.600 0.097 0.000 1.031 585 K CA -0.192 56.196 56.287 0.168 0.000 1.019 585 K CB 0.353 32.944 32.500 0.151 0.000 0.918 585 K HN 0.625 nan 8.250 nan 0.000 0.476 586 Y N 1.909 122.155 120.300 -0.089 0.000 2.811 586 Y HA -0.113 4.438 4.550 0.001 0.000 0.334 586 Y C 0.971 176.622 175.900 -0.415 0.000 1.247 586 Y CA 0.831 58.644 58.100 -0.479 0.000 1.526 586 Y CB 0.674 38.965 38.460 -0.281 0.000 1.284 586 Y HN 0.716 nan 8.280 nan 0.000 0.586 587 A N 3.986 126.093 122.820 -1.190 0.000 1.938 587 A HA 0.330 4.650 4.320 0.001 0.000 0.207 587 A C 1.868 178.882 177.584 -0.951 0.000 1.292 587 A CA 0.553 52.084 52.037 -0.844 0.000 0.700 587 A CB -1.020 17.548 19.000 -0.721 0.000 0.947 587 A HN 1.707 nan 8.150 nan 0.000 0.476 588 G N 0.284 108.244 108.800 -1.399 0.000 2.180 588 G HA2 -0.281 3.679 3.960 0.001 0.000 0.263 588 G HA3 -0.281 3.679 3.960 0.001 0.000 0.263 588 G C 0.699 175.362 174.900 -0.395 0.000 0.989 588 G CA 1.415 46.043 45.100 -0.786 0.000 0.692 588 G HN 1.639 nan 8.290 nan 0.000 0.526 589 S N -1.105 114.302 115.700 -0.488 0.000 2.592 589 S HA 0.196 4.666 4.470 0.001 0.000 0.256 589 S C 1.492 175.963 174.600 -0.216 0.000 1.369 589 S CA 1.294 59.282 58.200 -0.354 0.000 0.984 589 S CB 0.647 63.556 63.200 -0.485 0.000 0.919 589 S HN 0.509 nan 8.310 nan 0.000 0.576 590 Q N -0.445 119.269 119.800 -0.143 0.000 2.302 590 Q HA 0.246 4.586 4.340 0.001 0.000 0.202 590 Q C -0.189 175.766 176.000 -0.075 0.000 0.936 590 Q CA 0.500 56.244 55.803 -0.100 0.000 0.886 590 Q CB 0.294 28.989 28.738 -0.072 0.000 0.986 590 Q HN 0.491 nan 8.270 nan 0.000 0.487 591 V N -0.184 119.701 119.914 -0.049 0.000 2.815 591 V HA 0.723 4.843 4.120 0.001 0.000 0.314 591 V C -0.908 175.208 176.094 0.038 0.000 1.064 591 V CA -0.786 61.514 62.300 -0.001 0.000 0.952 591 V CB 1.850 33.689 31.823 0.027 0.000 1.020 591 V HN 0.081 nan 8.190 nan 0.000 0.439 592 A N 2.158 125.013 122.820 0.058 0.000 2.872 592 A HA 0.526 4.847 4.320 0.001 0.000 0.305 592 A C -0.155 177.564 177.584 0.224 0.000 1.171 592 A CA -0.260 51.835 52.037 0.097 0.000 0.782 592 A CB 1.030 19.964 19.000 -0.110 0.000 1.329 592 A HN 0.779 nan 8.150 nan 0.000 0.432 593 S N 1.872 117.711 115.700 0.231 0.000 2.506 593 S HA 0.202 4.673 4.470 0.001 0.000 0.291 593 S C 1.704 176.459 174.600 0.259 0.000 1.230 593 S CA 0.633 58.956 58.200 0.204 0.000 1.107 593 S CB -0.030 63.260 63.200 0.149 0.000 0.942 593 S HN 1.209 nan 8.310 nan 0.000 0.502 594 T N 2.769 117.456 114.554 0.220 0.000 2.821 594 T HA -0.088 4.262 4.350 0.001 0.000 0.267 594 T C 1.901 176.733 174.700 0.221 0.000 1.046 594 T CA 1.366 63.576 62.100 0.183 0.000 1.139 594 T CB -0.570 68.377 68.868 0.132 0.000 0.871 594 T HN 0.550 nan 8.240 nan 0.000 0.454 595 S N 1.348 117.206 115.700 0.264 0.000 2.382 595 S HA -0.089 4.382 4.470 0.001 0.000 0.228 595 S C 2.084 176.850 174.600 0.276 0.000 1.027 595 S CA 0.949 59.421 58.200 0.452 0.000 0.991 595 S CB -0.317 63.133 63.200 0.417 0.000 0.823 595 S HN 0.500 nan 8.310 nan 0.000 0.469 596 E N 0.816 121.113 120.200 0.162 0.000 2.015 596 E HA -0.068 4.282 4.350 0.001 0.000 0.191 596 E C 2.267 178.880 176.600 0.022 0.000 0.991 596 E CA 0.814 57.254 56.400 0.067 0.000 0.802 596 E CB -0.676 29.066 29.700 0.070 0.000 0.759 596 E HN 0.293 nan 8.360 nan 0.000 0.447 597 V N 1.398 121.307 119.914 -0.009 0.000 2.568 597 V HA -0.215 3.906 4.120 0.001 0.000 0.253 597 V C 2.252 178.351 176.094 0.008 0.000 1.072 597 V CA 1.236 63.499 62.300 -0.063 0.000 1.084 597 V CB -0.239 31.302 31.823 -0.469 0.000 0.676 597 V HN 0.196 nan 8.190 nan 0.000 0.469 598 L N -0.617 120.612 121.223 0.010 0.000 2.209 598 L HA -0.060 4.280 4.340 0.001 0.000 0.207 598 L C 2.464 179.267 176.870 -0.112 0.000 1.094 598 L CA 1.438 56.293 54.840 0.024 0.000 0.790 598 L CB -0.546 41.602 42.059 0.149 0.000 0.932 598 L HN 0.283 nan 8.230 nan 0.000 0.447 599 K N -0.093 120.100 120.400 -0.345 0.000 2.097 599 K HA -0.246 4.074 4.320 0.001 0.000 0.205 599 K C 2.313 178.896 176.600 -0.027 0.000 1.050 599 K CA 1.424 57.325 56.287 -0.643 0.000 0.938 599 K CB -0.179 31.836 32.500 -0.808 0.000 0.718 599 K HN 0.112 nan 8.250 nan 0.000 0.442 600 Y N 1.970 122.200 120.300 -0.118 0.000 2.114 600 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 600 Y C 2.150 178.038 175.900 -0.020 0.000 1.143 600 Y CA 2.350 60.415 58.100 -0.058 0.000 1.135 600 Y CB -0.699 37.704 38.460 -0.095 0.000 0.980 600 Y HN 0.059 nan 8.280 nan 0.000 0.499 601 T N 1.442 115.868 114.554 -0.213 0.000 2.746 601 T HA -0.203 4.147 4.350 0.001 0.000 0.267 601 T C 1.843 176.426 174.700 -0.195 0.000 1.039 601 T CA 1.477 63.403 62.100 -0.291 0.000 1.142 601 T CB -0.765 68.052 68.868 -0.086 0.000 0.866 601 T HN 0.319 nan 8.240 nan 0.000 0.444 602 L N 0.522 121.687 121.223 -0.097 0.000 2.042 602 L HA 0.003 4.344 4.340 0.001 0.000 0.210 602 L C 1.674 178.353 176.870 -0.318 0.000 1.076 602 L CA 1.821 56.537 54.840 -0.206 0.000 0.749 602 L CB -0.676 41.151 42.059 -0.387 0.000 0.893 602 L HN 0.298 nan 8.230 nan 0.000 0.432 603 F N -2.126 117.722 119.950 -0.170 0.000 2.678 603 F HA 0.141 4.669 4.527 0.001 0.000 0.291 603 F C 2.057 177.721 175.800 -0.227 0.000 1.123 603 F CA -0.098 57.812 58.000 -0.149 0.000 1.395 603 F CB -0.096 38.837 39.000 -0.111 0.000 1.121 603 F HN 0.037 nan 8.300 nan 0.000 0.592 604 Q N -0.222 119.436 119.800 -0.236 0.000 2.281 604 Q HA 0.301 4.641 4.340 0.001 0.000 0.215 604 Q C 1.816 177.543 176.000 -0.455 0.000 0.867 604 Q CA 0.554 56.121 55.803 -0.393 0.000 0.940 604 Q CB 1.329 29.668 28.738 -0.667 0.000 1.111 604 Q HN 0.499 nan 8.270 nan 0.000 0.513 605 I N -1.549 118.712 120.570 -0.515 0.000 3.366 605 I HA 0.051 4.222 4.170 0.001 0.000 0.267 605 I C 0.154 175.945 176.117 -0.544 0.000 1.149 605 I CA 0.454 61.390 61.300 -0.607 0.000 1.436 605 I CB 0.478 37.957 38.000 -0.867 0.000 1.379 605 I HN -0.087 nan 8.210 nan 0.000 0.460 606 F N 1.667 121.528 119.950 -0.147 0.000 2.925 606 F HA 0.201 4.728 4.527 0.000 0.000 0.302 606 F C 1.983 177.708 175.800 -0.125 0.000 1.189 606 F CA -0.556 57.372 58.000 -0.121 0.000 1.346 606 F CB -0.549 38.377 39.000 -0.123 0.000 0.954 606 F HN -0.042 nan 8.300 nan 0.000 0.506 607 S N -0.925 114.787 115.700 0.020 0.000 2.343 607 S HA -0.123 4.347 4.470 0.001 0.000 0.219 607 S C 1.120 175.727 174.600 0.012 0.000 1.033 607 S CA 0.673 58.872 58.200 -0.001 0.000 1.014 607 S CB -0.049 63.153 63.200 0.004 0.000 0.915 607 S HN 0.262 nan 8.310 nan 0.000 0.435 608 K N 0.810 121.223 120.400 0.021 0.000 2.132 608 K HA 0.596 4.917 4.320 0.001 0.000 0.241 608 K C -1.081 175.540 176.600 0.035 0.000 1.000 608 K CA -0.685 55.613 56.287 0.019 0.000 0.911 608 K CB 0.829 33.336 32.500 0.012 0.000 1.093 608 K HN 0.321 nan 8.250 nan 0.000 0.460 609 I N 3.246 123.828 120.570 0.020 0.000 2.460 609 I HA 0.140 4.310 4.170 0.001 0.000 0.277 609 I C -0.185 175.943 176.117 0.017 0.000 1.057 609 I CA -0.512 60.800 61.300 0.020 0.000 1.179 609 I CB 1.340 39.336 38.000 -0.007 0.000 1.329 609 I HN 0.657 nan 8.210 nan 0.000 0.478 610 D N 3.879 124.296 120.400 0.029 0.000 2.077 610 D HA -0.026 4.615 4.640 0.001 0.000 0.197 610 D C 0.920 177.231 176.300 0.018 0.000 0.983 610 D CA 1.568 55.581 54.000 0.020 0.000 0.841 610 D CB 0.239 41.053 40.800 0.023 0.000 0.992 610 D HN 0.352 nan 8.370 nan 0.000 0.450 611 R N 1.306 121.821 120.500 0.026 0.000 2.593 611 R HA 0.173 4.514 4.340 0.001 0.000 0.282 611 R C -1.584 174.724 176.300 0.014 0.000 1.300 611 R CA -0.875 55.240 56.100 0.026 0.000 1.221 611 R CB 1.163 31.488 30.300 0.042 0.000 1.157 611 R HN 0.219 nan 8.270 nan 0.000 0.555 612 P HA -0.147 nan 4.420 nan 0.000 0.220 612 P C -0.044 177.248 177.300 -0.014 0.000 1.148 612 P CA 1.196 64.290 63.100 -0.011 0.000 0.803 612 P CB 0.507 32.202 31.700 -0.009 0.000 0.782 613 E N 0.186 120.386 120.200 0.001 0.000 2.435 613 E HA 0.187 4.538 4.350 0.001 0.000 0.195 613 E C 1.195 177.795 176.600 -0.001 0.000 1.029 613 E CA 0.132 56.532 56.400 0.001 0.000 0.865 613 E CB -0.616 29.094 29.700 0.017 0.000 0.833 613 E HN 0.269 nan 8.360 nan 0.000 0.510 614 A N 0.497 123.321 122.820 0.005 0.000 2.287 614 A HA 0.521 4.841 4.320 0.001 0.000 0.273 614 A C 0.378 177.940 177.584 -0.036 0.000 1.091 614 A CA -0.545 51.493 52.037 0.003 0.000 0.817 614 A CB 0.734 19.755 19.000 0.034 0.000 1.069 614 A HN 0.091 nan 8.150 nan 0.000 0.492 615 S N -0.405 115.267 115.700 -0.047 0.000 2.693 615 S HA 0.636 5.106 4.470 0.001 0.000 0.276 615 S C -0.058 174.481 174.600 -0.102 0.000 1.192 615 S CA -0.555 57.594 58.200 -0.084 0.000 0.994 615 S CB 0.706 63.854 63.200 -0.086 0.000 1.012 615 S HN 0.628 nan 8.310 nan 0.000 0.550 616 R N 0.436 120.839 120.500 -0.162 0.000 2.673 616 R HA 0.688 5.028 4.340 0.001 0.000 0.281 616 R C -1.387 174.809 176.300 -0.173 0.000 0.991 616 R CA -0.519 55.454 56.100 -0.211 0.000 0.896 616 R CB 1.420 31.402 30.300 -0.531 0.000 1.201 616 R HN 0.484 nan 8.270 nan 0.000 0.457 617 I N 0.795 121.316 120.570 -0.083 0.000 2.722 617 I HA 0.478 4.649 4.170 0.001 0.000 0.295 617 I C -0.719 175.408 176.117 0.016 0.000 1.161 617 I CA -0.977 60.291 61.300 -0.052 0.000 1.032 617 I CB 2.469 40.424 38.000 -0.075 0.000 1.244 617 I HN 0.711 nan 8.210 nan 0.000 0.421 618 A N 5.759 128.605 122.820 0.043 0.000 2.644 618 A HA 0.559 4.879 4.320 0.001 0.000 0.343 618 A C -0.809 176.810 177.584 0.057 0.000 1.324 618 A CA -0.455 51.630 52.037 0.081 0.000 0.846 618 A CB 0.322 19.407 19.000 0.142 0.000 1.128 618 A HN 0.574 nan 8.150 nan 0.000 0.484 619 L N 2.693 123.917 121.223 0.003 0.000 2.500 619 L HA 0.259 4.600 4.340 0.001 0.000 0.272 619 L C -0.363 176.604 176.870 0.162 0.000 1.149 619 L CA -0.070 54.815 54.840 0.073 0.000 0.897 619 L CB 0.526 42.613 42.059 0.046 0.000 1.178 619 L HN 0.554 nan 8.230 nan 0.000 0.473 620 L N 6.878 128.205 121.223 0.174 0.000 2.321 620 L HA 0.388 4.728 4.340 0.001 0.000 0.272 620 L C -0.710 176.304 176.870 0.240 0.000 1.050 620 L CA -0.103 54.855 54.840 0.197 0.000 0.893 620 L CB 0.441 42.603 42.059 0.170 0.000 1.272 620 L HN 0.479 nan 8.230 nan 0.000 0.435 621 L N 5.847 127.248 121.223 0.297 0.000 2.454 621 L HA 0.284 4.624 4.340 0.001 0.000 0.284 621 L C -0.027 177.016 176.870 0.287 0.000 1.139 621 L CA 0.236 55.233 54.840 0.263 0.000 0.911 621 L CB -0.229 41.987 42.059 0.262 0.000 1.262 621 L HN 0.581 nan 8.230 nan 0.000 0.453 622 M N 2.301 122.038 119.600 0.229 0.000 2.264 622 M HA 0.458 4.938 4.480 0.001 0.000 0.352 622 M C 0.626 177.011 176.300 0.143 0.000 1.173 622 M CA 0.050 55.479 55.300 0.216 0.000 1.075 622 M CB 1.909 34.624 32.600 0.192 0.000 1.621 622 M HN 0.587 nan 8.290 nan 0.000 0.457 623 A N 1.020 123.911 122.820 0.118 0.000 2.474 623 A HA 0.390 4.711 4.320 0.001 0.000 0.221 623 A C 0.538 178.189 177.584 0.110 0.000 1.298 623 A CA 0.192 52.289 52.037 0.100 0.000 1.008 623 A CB 0.356 19.407 19.000 0.086 0.000 1.217 623 A HN 0.784 nan 8.150 nan 0.000 0.553 624 S N -0.870 114.885 115.700 0.092 0.000 2.900 624 S HA 0.712 5.183 4.470 0.001 0.000 0.320 624 S C -0.954 173.696 174.600 0.083 0.000 1.130 624 S CA -0.753 57.497 58.200 0.083 0.000 0.863 624 S CB 0.737 63.940 63.200 0.006 0.000 1.295 624 S HN 0.227 nan 8.310 nan 0.000 0.596 625 Q N 0.892 120.727 119.800 0.059 0.000 2.310 625 Q HA 0.385 4.725 4.340 0.001 0.000 0.270 625 Q C -1.058 174.956 176.000 0.025 0.000 1.025 625 Q CA -0.536 55.293 55.803 0.043 0.000 0.772 625 Q CB 2.146 30.916 28.738 0.053 0.000 1.253 625 Q HN 0.781 nan 8.270 nan 0.000 0.450 626 E N 2.489 122.700 120.200 0.019 0.000 2.366 626 E HA 0.283 4.633 4.350 0.001 0.000 0.266 626 E C -2.171 174.436 176.600 0.012 0.000 1.051 626 E CA -1.929 54.486 56.400 0.025 0.000 0.884 626 E CB 0.297 30.020 29.700 0.037 0.000 1.006 626 E HN 0.176 nan 8.360 nan 0.000 0.417 627 P HA -0.026 nan 4.420 nan 0.000 0.265 627 P C -0.013 177.297 177.300 0.017 0.000 1.222 627 P CA 0.188 63.298 63.100 0.016 0.000 0.767 627 P CB 0.530 32.242 31.700 0.020 0.000 0.801 628 Q N 2.436 122.242 119.800 0.010 0.000 2.315 628 Q HA -0.298 4.042 4.340 0.001 0.000 0.213 628 Q C 1.559 177.573 176.000 0.023 0.000 0.994 628 Q CA 1.640 57.450 55.803 0.010 0.000 0.906 628 Q CB -0.218 28.526 28.738 0.010 0.000 0.918 628 Q HN 0.489 nan 8.270 nan 0.000 0.427 629 R N -0.255 120.261 120.500 0.027 0.000 2.193 629 R HA -0.080 4.260 4.340 0.001 0.000 0.229 629 R C 1.799 178.129 176.300 0.049 0.000 1.110 629 R CA 1.286 57.406 56.100 0.034 0.000 0.988 629 R CB -0.219 30.099 30.300 0.030 0.000 0.871 629 R HN 0.350 nan 8.270 nan 0.000 0.458 630 M N 0.085 119.718 119.600 0.056 0.000 2.509 630 M HA 0.113 4.593 4.480 0.001 0.000 0.250 630 M C 1.064 177.433 176.300 0.116 0.000 1.132 630 M CA 0.724 56.075 55.300 0.085 0.000 1.080 630 M CB 0.436 33.087 32.600 0.084 0.000 1.408 630 M HN -0.043 nan 8.290 nan 0.000 0.484 631 S N 0.566 116.316 115.700 0.083 0.000 2.603 631 S HA 0.072 4.542 4.470 0.001 0.000 0.220 631 S C 1.625 176.303 174.600 0.131 0.000 0.967 631 S CA 0.061 58.325 58.200 0.106 0.000 0.920 631 S CB -0.338 62.868 63.200 0.011 0.000 0.773 631 S HN 0.418 nan 8.310 nan 0.000 0.529 632 R N 2.555 123.111 120.500 0.094 0.000 2.140 632 R HA -0.141 4.199 4.340 0.001 0.000 0.250 632 R C 0.941 177.260 176.300 0.031 0.000 1.150 632 R CA 1.759 57.896 56.100 0.062 0.000 0.966 632 R CB -0.141 30.190 30.300 0.052 0.000 0.869 632 R HN 0.318 nan 8.270 nan 0.000 0.445 633 N N -0.569 118.135 118.700 0.008 0.000 2.205 633 N HA -0.048 4.693 4.740 0.001 0.000 0.201 633 N C 0.915 176.204 175.510 -0.368 0.000 1.128 633 N CA 0.020 52.936 53.050 -0.223 0.000 0.867 633 N CB 0.136 38.407 38.487 -0.360 0.000 0.996 633 N HN 0.101 nan 8.380 nan 0.000 0.503 634 F N 2.816 122.681 119.950 -0.141 0.000 2.054 634 F HA -0.370 4.158 4.527 0.001 0.000 0.294 634 F C 2.122 177.880 175.800 -0.070 0.000 1.126 634 F CA 1.672 59.674 58.000 0.003 0.000 1.226 634 F CB -0.726 38.313 39.000 0.065 0.000 0.947 634 F HN -0.200 nan 8.300 nan 0.000 0.509 635 V N 1.336 121.129 119.914 -0.202 0.000 2.317 635 V HA -0.384 3.736 4.120 0.001 0.000 0.251 635 V C 2.666 178.585 176.094 -0.291 0.000 1.065 635 V CA 2.263 64.388 62.300 -0.292 0.000 1.049 635 V CB -0.801 30.968 31.823 -0.090 0.000 0.651 635 V HN 0.324 nan 8.190 nan 0.000 0.450 636 R N -0.592 119.719 120.500 -0.315 0.000 2.143 636 R HA -0.221 4.119 4.340 0.001 0.000 0.239 636 R C 2.159 178.337 176.300 -0.204 0.000 1.126 636 R CA 2.327 58.255 56.100 -0.288 0.000 0.927 636 R CB -1.320 28.733 30.300 -0.411 0.000 0.860 636 R HN 0.570 nan 8.270 nan 0.000 0.433 637 Y N 0.789 121.050 120.300 -0.064 0.000 2.081 637 Y HA -0.194 4.357 4.550 0.001 0.000 0.280 637 Y C 2.672 178.474 175.900 -0.163 0.000 1.163 637 Y CA 0.782 58.835 58.100 -0.078 0.000 1.135 637 Y CB -1.407 37.048 38.460 -0.008 0.000 0.970 637 Y HN -0.183 nan 8.280 nan 0.000 0.498 638 V N 0.040 119.867 119.914 -0.145 0.000 2.392 638 V HA -0.290 3.831 4.120 0.001 0.000 0.249 638 V C 2.433 178.453 176.094 -0.122 0.000 1.059 638 V CA 1.901 64.086 62.300 -0.191 0.000 1.051 638 V CB -0.607 30.993 31.823 -0.371 0.000 0.658 638 V HN 0.409 nan 8.190 nan 0.000 0.455 639 Q N 0.324 120.050 119.800 -0.123 0.000 2.020 639 Q HA -0.097 4.244 4.340 0.001 0.000 0.198 639 Q C 2.495 178.449 176.000 -0.077 0.000 0.974 639 Q CA 1.940 57.688 55.803 -0.090 0.000 0.829 639 Q CB -0.884 27.801 28.738 -0.088 0.000 0.894 639 Q HN 0.652 nan 8.270 nan 0.000 0.433 640 G N 0.883 109.641 108.800 -0.070 0.000 2.450 640 G HA2 -0.217 3.743 3.960 0.001 0.000 0.220 640 G HA3 -0.217 3.743 3.960 0.001 0.000 0.220 640 G C 1.581 176.413 174.900 -0.113 0.000 1.130 640 G CA 0.568 45.614 45.100 -0.090 0.000 0.760 640 G HN 0.215 nan 8.290 nan 0.000 0.557 641 L N -0.043 121.125 121.223 -0.091 0.000 2.007 641 L HA -0.009 4.331 4.340 0.001 0.000 0.205 641 L C 2.825 179.625 176.870 -0.117 0.000 1.073 641 L CA 1.582 56.366 54.840 -0.094 0.000 0.744 641 L CB -0.394 41.636 42.059 -0.049 0.000 0.898 641 L HN 0.200 nan 8.230 nan 0.000 0.435 642 K N 0.997 121.341 120.400 -0.093 0.000 2.074 642 K HA -0.295 4.025 4.320 0.001 0.000 0.209 642 K C 2.181 178.726 176.600 -0.091 0.000 1.048 642 K CA 1.922 58.157 56.287 -0.087 0.000 0.926 642 K CB -0.117 32.344 32.500 -0.065 0.000 0.713 642 K HN 0.116 nan 8.250 nan 0.000 0.444 643 K N 0.900 121.248 120.400 -0.086 0.000 2.211 643 K HA -0.136 4.184 4.320 0.001 0.000 0.204 643 K C 1.000 177.544 176.600 -0.093 0.000 1.047 643 K CA 1.427 57.666 56.287 -0.079 0.000 0.935 643 K CB 0.104 32.560 32.500 -0.074 0.000 0.728 643 K HN 0.096 nan 8.250 nan 0.000 0.452 644 K N 0.555 120.882 120.400 -0.122 0.000 2.446 644 K HA 0.038 4.358 4.320 0.001 0.000 0.203 644 K C -0.427 176.062 176.600 -0.185 0.000 1.027 644 K CA -0.034 56.166 56.287 -0.144 0.000 1.166 644 K CB 0.534 32.940 32.500 -0.157 0.000 0.869 644 K HN -0.018 nan 8.250 nan 0.000 0.504 645 K N -0.409 119.897 120.400 -0.156 0.000 3.160 645 K HA -0.127 4.194 4.320 0.001 0.000 0.280 645 K C -0.776 175.685 176.600 -0.231 0.000 1.154 645 K CA 0.399 56.590 56.287 -0.160 0.000 0.822 645 K CB -2.172 30.244 32.500 -0.139 0.000 1.239 645 K HN -0.009 nan 8.250 nan 0.000 0.489 646 V N 1.408 121.160 119.914 -0.269 0.000 2.407 646 V HA 0.413 4.533 4.120 0.001 0.000 0.278 646 V C 0.740 176.727 176.094 -0.179 0.000 1.037 646 V CA -0.648 61.441 62.300 -0.351 0.000 0.900 646 V CB 1.260 32.809 31.823 -0.457 0.000 0.983 646 V HN 0.164 nan 8.190 nan 0.000 0.459 647 I N 5.097 125.583 120.570 -0.140 0.000 2.331 647 I HA 0.387 4.557 4.170 0.001 0.000 0.292 647 I C -0.395 175.721 176.117 -0.001 0.000 0.998 647 I CA -0.630 60.640 61.300 -0.049 0.000 1.267 647 I CB 1.720 39.698 38.000 -0.036 0.000 1.386 647 I HN 0.257 nan 8.210 nan 0.000 0.476 648 V N 7.729 127.668 119.914 0.041 0.000 2.347 648 V HA 0.355 4.475 4.120 0.001 0.000 0.280 648 V C 0.200 176.374 176.094 0.133 0.000 1.021 648 V CA -0.337 62.011 62.300 0.080 0.000 0.847 648 V CB 1.375 33.243 31.823 0.075 0.000 0.990 648 V HN 0.511 nan 8.190 nan 0.000 0.444 649 I N 8.098 128.756 120.570 0.147 0.000 2.395 649 I HA 0.273 4.444 4.170 0.001 0.000 0.282 649 I C -2.104 174.126 176.117 0.188 0.000 1.107 649 I CA -1.744 59.677 61.300 0.202 0.000 1.210 649 I CB 1.440 39.548 38.000 0.181 0.000 1.456 649 I HN 0.416 nan 8.210 nan 0.000 0.504 650 P HA 0.037 nan 4.420 nan 0.000 0.271 650 P C -0.335 177.098 177.300 0.221 0.000 1.216 650 P CA 0.068 63.290 63.100 0.203 0.000 0.771 650 P CB 1.761 33.581 31.700 0.201 0.000 0.864 651 V N 3.858 123.884 119.914 0.186 0.000 2.315 651 V HA 0.287 4.407 4.120 0.001 0.000 0.265 651 V C 1.177 177.349 176.094 0.130 0.000 1.019 651 V CA -0.591 61.809 62.300 0.168 0.000 0.824 651 V CB 0.652 32.531 31.823 0.094 0.000 1.072 651 V HN 0.768 nan 8.190 nan 0.000 0.448 652 G N 3.720 112.600 108.800 0.133 0.000 2.562 652 G HA2 0.424 4.384 3.960 0.001 0.000 0.233 652 G HA3 0.424 4.384 3.960 0.001 0.000 0.233 652 G C -0.532 174.409 174.900 0.068 0.000 1.266 652 G CA 0.246 45.406 45.100 0.100 0.000 0.852 652 G HN 0.597 nan 8.290 nan 0.000 0.581 653 I N 0.570 121.176 120.570 0.060 0.000 2.680 653 I HA 0.555 4.725 4.170 0.001 0.000 0.291 653 I C 0.467 176.612 176.117 0.047 0.000 1.244 653 I CA -0.135 61.188 61.300 0.037 0.000 1.042 653 I CB 1.917 39.930 38.000 0.022 0.000 1.277 653 I HN 1.183 nan 8.210 nan 0.000 0.423 654 G N 5.800 114.619 108.800 0.031 0.000 2.856 654 G HA2 -0.145 3.815 3.960 0.001 0.000 0.674 654 G HA3 -0.145 3.815 3.960 0.001 0.000 0.674 654 G C -2.404 172.500 174.900 0.006 0.000 1.519 654 G CA -0.806 44.313 45.100 0.032 0.000 0.940 654 G HN 0.511 nan 8.290 nan 0.000 0.564 655 P HA -0.054 nan 4.420 nan 0.000 0.224 655 P C 0.958 178.075 177.300 -0.305 0.000 1.142 655 P CA 1.367 64.357 63.100 -0.184 0.000 0.778 655 P CB 0.006 31.555 31.700 -0.253 0.000 0.764 656 H N -1.936 117.145 119.070 0.018 0.000 2.542 656 H HA 0.410 4.966 4.556 0.001 0.000 0.283 656 H C 0.548 175.890 175.328 0.024 0.000 1.059 656 H CA -0.448 55.610 56.048 0.017 0.000 1.162 656 H CB 0.194 29.965 29.762 0.015 0.000 1.539 656 H HN 0.031 nan 8.280 nan 0.000 0.543 657 A N 1.712 124.589 122.820 0.095 0.000 2.492 657 A HA -0.035 4.285 4.320 0.001 0.000 0.254 657 A C 0.902 178.526 177.584 0.066 0.000 1.091 657 A CA -0.234 51.855 52.037 0.085 0.000 0.768 657 A CB -0.008 19.034 19.000 0.070 0.000 1.028 657 A HN 0.326 nan 8.150 nan 0.000 0.498 658 N N 3.424 122.163 118.700 0.066 0.000 2.605 658 N HA 0.042 4.783 4.740 0.001 0.000 0.282 658 N C 0.992 176.522 175.510 0.033 0.000 1.206 658 N CA 0.024 53.095 53.050 0.035 0.000 1.074 658 N CB -0.103 38.387 38.487 0.005 0.000 1.434 658 N HN 0.699 nan 8.380 nan 0.000 0.506 659 L N 1.757 123.000 121.223 0.034 0.000 2.043 659 L HA -0.225 4.115 4.340 0.001 0.000 0.212 659 L C 2.332 179.226 176.870 0.040 0.000 1.075 659 L CA 1.206 56.068 54.840 0.037 0.000 0.752 659 L CB -0.408 41.665 42.059 0.025 0.000 0.891 659 L HN 0.346 nan 8.230 nan 0.000 0.432 660 K N 0.357 120.772 120.400 0.026 0.000 2.152 660 K HA -0.196 4.125 4.320 0.001 0.000 0.206 660 K C 2.094 178.728 176.600 0.056 0.000 1.048 660 K CA 1.487 57.794 56.287 0.034 0.000 0.933 660 K CB -0.076 32.435 32.500 0.018 0.000 0.721 660 K HN 0.357 nan 8.250 nan 0.000 0.447 661 Q N -0.549 119.263 119.800 0.020 0.000 2.187 661 Q HA 0.032 4.372 4.340 0.001 0.000 0.199 661 Q C 2.008 178.119 176.000 0.186 0.000 0.957 661 Q CA 1.180 57.006 55.803 0.039 0.000 0.857 661 Q CB 0.081 28.680 28.738 -0.231 0.000 0.929 661 Q HN 0.375 nan 8.270 nan 0.000 0.453 662 I N 0.282 120.929 120.570 0.128 0.000 2.439 662 I HA -0.204 3.967 4.170 0.001 0.000 0.251 662 I C 2.137 178.328 176.117 0.124 0.000 1.139 662 I CA 0.588 61.972 61.300 0.141 0.000 1.438 662 I CB -0.047 38.019 38.000 0.111 0.000 1.085 662 I HN 0.079 nan 8.210 nan 0.000 0.427 663 R N 0.703 121.264 120.500 0.102 0.000 2.062 663 R HA 0.060 4.400 4.340 0.001 0.000 0.226 663 R C 2.244 178.604 176.300 0.099 0.000 1.125 663 R CA 0.970 57.118 56.100 0.081 0.000 0.966 663 R CB -0.985 29.349 30.300 0.057 0.000 0.861 663 R HN 0.329 nan 8.270 nan 0.000 0.433 664 L N 0.558 121.865 121.223 0.140 0.000 2.187 664 L HA -0.168 4.172 4.340 0.001 0.000 0.213 664 L C 2.264 179.217 176.870 0.138 0.000 1.100 664 L CA 1.062 55.998 54.840 0.159 0.000 0.765 664 L CB -0.262 41.961 42.059 0.273 0.000 0.904 664 L HN 0.130 nan 8.230 nan 0.000 0.437 665 I N -0.655 120.015 120.570 0.167 0.000 2.130 665 I HA -0.269 3.901 4.170 0.001 0.000 0.234 665 I C 2.365 178.534 176.117 0.086 0.000 1.067 665 I CA 1.098 62.473 61.300 0.125 0.000 1.339 665 I CB -0.306 37.798 38.000 0.174 0.000 1.073 665 I HN 0.207 nan 8.210 nan 0.000 0.405 666 E N 1.151 121.405 120.200 0.089 0.000 2.200 666 E HA -0.318 4.033 4.350 0.001 0.000 0.211 666 E C 1.683 178.309 176.600 0.045 0.000 1.048 666 E CA 2.001 58.439 56.400 0.063 0.000 0.851 666 E CB -0.281 29.445 29.700 0.043 0.000 0.747 666 E HN 0.593 nan 8.360 nan 0.000 0.462 667 K N 0.195 120.621 120.400 0.042 0.000 2.417 667 K HA 0.039 4.360 4.320 0.001 0.000 0.196 667 K C 1.636 178.249 176.600 0.021 0.000 1.023 667 K CA 0.260 56.564 56.287 0.029 0.000 1.122 667 K CB 0.383 32.900 32.500 0.027 0.000 0.850 667 K HN -0.057 nan 8.250 nan 0.000 0.521 668 Q N 1.188 121.000 119.800 0.020 0.000 2.398 668 Q HA 0.183 4.524 4.340 0.001 0.000 0.204 668 Q C -0.184 175.817 176.000 0.001 0.000 0.932 668 Q CA 0.482 56.285 55.803 0.000 0.000 0.916 668 Q CB 0.631 29.357 28.738 -0.019 0.000 1.024 668 Q HN 0.469 nan 8.270 nan 0.000 0.504 669 A N -1.115 121.714 122.820 0.015 0.000 2.597 669 A HA 0.437 4.757 4.320 0.001 0.000 0.292 669 A C -2.474 175.132 177.584 0.037 0.000 1.057 669 A CA -0.919 51.129 52.037 0.019 0.000 0.674 669 A CB 0.461 19.469 19.000 0.012 0.000 1.278 669 A HN -0.008 nan 8.150 nan 0.000 0.416 670 P HA -0.079 nan 4.420 nan 0.000 0.216 670 P C 0.622 177.986 177.300 0.108 0.000 1.153 670 P CA 1.479 64.613 63.100 0.057 0.000 0.844 670 P CB 0.254 31.983 31.700 0.048 0.000 0.787 671 E N -0.024 120.253 120.200 0.128 0.000 2.338 671 E HA -0.079 4.271 4.350 0.001 0.000 0.197 671 E C 0.711 177.471 176.600 0.267 0.000 1.007 671 E CA 0.464 57.003 56.400 0.233 0.000 0.849 671 E CB -1.287 28.486 29.700 0.123 0.000 0.774 671 E HN 0.245 nan 8.360 nan 0.000 0.506 672 N N 1.606 120.400 118.700 0.158 0.000 2.926 672 N HA -0.036 4.704 4.740 0.001 0.000 0.284 672 N C -0.370 175.229 175.510 0.149 0.000 1.303 672 N CA 0.221 53.362 53.050 0.152 0.000 1.062 672 N CB -0.214 38.330 38.487 0.095 0.000 1.389 672 N HN 0.107 nan 8.380 nan 0.000 0.538 673 K N 0.542 121.047 120.400 0.175 0.000 2.412 673 K HA 0.307 4.627 4.320 0.001 0.000 0.281 673 K C -0.009 176.692 176.600 0.168 0.000 1.027 673 K CA -0.301 56.007 56.287 0.034 0.000 0.989 673 K CB 0.523 32.863 32.500 -0.267 0.000 0.935 673 K HN 0.203 nan 8.250 nan 0.000 0.475 674 A N 3.565 126.416 122.820 0.051 0.000 2.242 674 A HA 0.709 5.029 4.320 0.001 0.000 0.304 674 A C -1.172 176.462 177.584 0.083 0.000 1.100 674 A CA -0.567 51.575 52.037 0.176 0.000 0.860 674 A CB 0.379 19.433 19.000 0.090 0.000 1.168 674 A HN 0.617 nan 8.150 nan 0.000 0.503 675 F N -0.825 119.137 119.950 0.021 0.000 2.605 675 F HA 0.475 5.002 4.527 0.001 0.000 0.320 675 F C -0.432 175.376 175.800 0.013 0.000 1.159 675 F CA -0.560 57.448 58.000 0.013 0.000 0.999 675 F CB 2.110 41.130 39.000 0.034 0.000 1.258 675 F HN 0.302 nan 8.300 nan 0.000 0.464 676 V N 4.611 124.599 119.914 0.124 0.000 2.555 676 V HA 0.675 4.796 4.120 0.001 0.000 0.302 676 V C -0.944 175.184 176.094 0.058 0.000 1.038 676 V CA -0.702 61.644 62.300 0.076 0.000 0.887 676 V CB 2.083 33.926 31.823 0.033 0.000 0.991 676 V HN 0.483 nan 8.190 nan 0.000 0.434 677 L N 3.069 124.314 121.223 0.038 0.000 2.438 677 L HA 0.410 4.750 4.340 0.001 0.000 0.270 677 L C 1.152 178.026 176.870 0.006 0.000 0.972 677 L CA 0.120 54.969 54.840 0.015 0.000 0.831 677 L CB 2.187 44.238 42.059 -0.013 0.000 1.273 677 L HN 0.751 nan 8.230 nan 0.000 0.405 678 S N 0.600 116.302 115.700 0.003 0.000 2.420 678 S HA -0.042 4.428 4.470 0.001 0.000 0.237 678 S C 0.667 175.269 174.600 0.003 0.000 1.023 678 S CA 0.986 59.187 58.200 0.001 0.000 0.991 678 S CB -0.317 62.883 63.200 -0.000 0.000 0.792 678 S HN 0.858 nan 8.310 nan 0.000 0.488 679 S N -1.016 114.683 115.700 -0.001 0.000 2.656 679 S HA 0.407 4.877 4.470 0.001 0.000 0.265 679 S C 0.631 175.219 174.600 -0.020 0.000 1.132 679 S CA -0.431 57.769 58.200 0.000 0.000 0.819 679 S CB 0.942 64.146 63.200 0.006 0.000 1.119 679 S HN 0.771 nan 8.310 nan 0.000 0.476 680 V N -1.171 118.734 119.914 -0.014 0.000 2.490 680 V HA -0.044 4.077 4.120 0.001 0.000 0.250 680 V C 1.620 177.692 176.094 -0.037 0.000 1.061 680 V CA 2.056 64.333 62.300 -0.038 0.000 1.064 680 V CB -1.220 30.600 31.823 -0.006 0.000 0.670 680 V HN 0.828 nan 8.190 nan 0.000 0.461 681 D N 0.577 120.969 120.400 -0.013 0.000 2.309 681 D HA -0.173 4.468 4.640 0.001 0.000 0.212 681 D C 1.981 178.277 176.300 -0.006 0.000 0.968 681 D CA 1.618 55.615 54.000 -0.004 0.000 0.882 681 D CB -0.014 40.788 40.800 0.003 0.000 0.918 681 D HN 0.728 nan 8.370 nan 0.000 0.503 682 E N 0.014 120.203 120.200 -0.019 0.000 2.479 682 E HA 0.045 4.395 4.350 0.001 0.000 0.193 682 E C 1.930 178.510 176.600 -0.033 0.000 1.049 682 E CA -0.201 56.191 56.400 -0.013 0.000 0.870 682 E CB 0.243 29.939 29.700 -0.007 0.000 0.944 682 E HN 0.224 nan 8.360 nan 0.000 0.492 683 L N 0.414 121.586 121.223 -0.085 0.000 2.007 683 L HA -0.126 4.214 4.340 0.001 0.000 0.205 683 L C 2.418 179.308 176.870 0.034 0.000 1.073 683 L CA 1.330 56.065 54.840 -0.175 0.000 0.744 683 L CB -0.361 41.464 42.059 -0.390 0.000 0.898 683 L HN 0.121 nan 8.230 nan 0.000 0.435 684 E N 0.100 120.349 120.200 0.081 0.000 2.394 684 E HA -0.262 4.088 4.350 0.001 0.000 0.202 684 E C 1.959 178.621 176.600 0.103 0.000 1.029 684 E CA 1.293 57.763 56.400 0.115 0.000 0.855 684 E CB 0.069 29.812 29.700 0.072 0.000 0.770 684 E HN 0.501 nan 8.360 nan 0.000 0.527 685 Q N -1.004 118.844 119.800 0.081 0.000 2.134 685 Q HA 0.011 4.352 4.340 0.001 0.000 0.195 685 Q C 1.978 178.044 176.000 0.110 0.000 0.958 685 Q CA 0.829 56.680 55.803 0.080 0.000 0.840 685 Q CB 0.085 28.855 28.738 0.054 0.000 0.918 685 Q HN 0.263 nan 8.270 nan 0.000 0.467 686 Q N 0.506 120.375 119.800 0.115 0.000 2.398 686 Q HA 0.023 4.363 4.340 0.001 0.000 0.204 686 Q C 1.651 177.789 176.000 0.229 0.000 0.932 686 Q CA 0.257 56.158 55.803 0.163 0.000 0.916 686 Q CB 0.039 28.868 28.738 0.152 0.000 1.024 686 Q HN 0.281 nan 8.270 nan 0.000 0.504 687 R N 1.367 122.031 120.500 0.273 0.000 2.273 687 R HA -0.255 4.085 4.340 0.001 0.000 0.229 687 R C 1.478 177.959 176.300 0.301 0.000 1.104 687 R CA 2.390 58.715 56.100 0.374 0.000 0.870 687 R CB -0.239 30.234 30.300 0.289 0.000 0.894 687 R HN 0.231 nan 8.270 nan 0.000 0.421 688 D N -0.231 120.352 120.400 0.304 0.000 2.177 688 D HA -0.266 4.374 4.640 0.001 0.000 0.189 688 D C 1.772 178.378 176.300 0.511 0.000 1.002 688 D CA 1.865 56.181 54.000 0.525 0.000 0.845 688 D CB -0.541 40.568 40.800 0.516 0.000 0.960 688 D HN 0.490 nan 8.370 nan 0.000 0.447 689 E N 0.375 120.748 120.200 0.288 0.000 2.136 689 E HA -0.218 4.132 4.350 0.001 0.000 0.202 689 E C 2.413 179.214 176.600 0.335 0.000 1.019 689 E CA 0.969 57.508 56.400 0.232 0.000 0.819 689 E CB -0.181 29.653 29.700 0.224 0.000 0.739 689 E HN 0.300 nan 8.360 nan 0.000 0.458 690 I N 0.088 120.838 120.570 0.300 0.000 2.094 690 I HA -0.245 3.926 4.170 0.001 0.000 0.234 690 I C 2.528 178.776 176.117 0.218 0.000 1.063 690 I CA 1.027 62.408 61.300 0.135 0.000 1.328 690 I CB -0.332 37.643 38.000 -0.042 0.000 1.058 690 I HN 0.111 nan 8.210 nan 0.000 0.400 691 V N 0.416 120.467 119.914 0.229 0.000 2.944 691 V HA -0.284 3.836 4.120 0.001 0.000 0.265 691 V C 2.258 178.561 176.094 0.348 0.000 1.125 691 V CA 2.251 64.662 62.300 0.185 0.000 1.145 691 V CB -0.384 31.468 31.823 0.048 0.000 0.725 691 V HN 0.435 nan 8.190 nan 0.000 0.510 692 S N -0.419 115.620 115.700 0.564 0.000 2.326 692 S HA -0.179 4.292 4.470 0.001 0.000 0.211 692 S C 1.679 176.474 174.600 0.326 0.000 1.031 692 S CA 1.426 59.944 58.200 0.531 0.000 0.985 692 S CB -0.756 62.555 63.200 0.185 0.000 0.961 692 S HN 0.754 nan 8.310 nan 0.000 0.436 693 Y N 2.808 123.227 120.300 0.199 0.000 2.215 693 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 693 Y C 1.754 177.729 175.900 0.125 0.000 1.207 693 Y CA 1.031 59.236 58.100 0.174 0.000 1.196 693 Y CB -0.737 37.889 38.460 0.276 0.000 0.969 693 Y HN 0.172 nan 8.280 nan 0.000 0.528 694 L N -1.896 119.319 121.223 -0.013 0.000 1.988 694 L HA -0.276 4.064 4.340 0.001 0.000 0.207 694 L C 2.686 179.502 176.870 -0.089 0.000 1.071 694 L CA 1.358 56.127 54.840 -0.119 0.000 0.744 694 L CB -1.264 40.779 42.059 -0.026 0.000 0.893 694 L HN 0.219 nan 8.230 nan 0.000 0.433 695 c N 0.472 119.087 118.600 0.025 0.000 2.385 695 c HA -0.225 4.345 4.570 0.001 0.000 0.275 695 c C 2.170 176.257 174.090 -0.005 0.000 1.207 695 c CA 0.958 57.310 56.329 0.039 0.000 1.760 695 c CB -1.010 41.589 42.510 0.148 0.000 2.051 695 c HN 0.548 nan 8.230 nan 0.000 0.467 696 D N 0.216 120.613 120.400 -0.005 0.000 2.378 696 D HA 0.021 4.662 4.640 0.001 0.000 0.227 696 D C 1.760 178.000 176.300 -0.101 0.000 1.012 696 D CA 0.631 54.616 54.000 -0.024 0.000 0.905 696 D CB -0.230 40.592 40.800 0.036 0.000 0.895 696 D HN 0.520 nan 8.370 nan 0.000 0.532 697 L N -0.529 120.588 121.223 -0.177 0.000 2.388 697 L HA 0.277 4.617 4.340 0.001 0.000 0.209 697 L C 1.056 177.852 176.870 -0.124 0.000 1.061 697 L CA 0.059 54.777 54.840 -0.203 0.000 0.834 697 L CB 0.152 42.010 42.059 -0.335 0.000 1.029 697 L HN -0.109 nan 8.230 nan 0.000 0.473 698 A N -0.080 122.679 122.820 -0.101 0.000 2.294 698 A HA 0.638 4.958 4.320 0.001 0.000 0.330 698 A C -2.456 175.091 177.584 -0.063 0.000 1.133 698 A CA -1.406 50.587 52.037 -0.074 0.000 0.836 698 A CB 0.228 19.189 19.000 -0.065 0.000 1.190 698 A HN -0.125 nan 8.150 nan 0.000 0.492 699 P HA 0.177 nan 4.420 nan 0.000 0.271 699 P C -0.072 177.174 177.300 -0.090 0.000 1.218 699 P CA -0.255 62.808 63.100 -0.061 0.000 0.780 699 P CB 0.496 32.167 31.700 -0.048 0.000 0.901 700 E N 0.929 121.069 120.200 -0.100 0.000 2.461 700 E HA 0.256 4.606 4.350 0.001 0.000 0.263 700 E C -0.581 175.874 176.600 -0.242 0.000 1.143 700 E CA -0.021 56.292 56.400 -0.144 0.000 0.994 700 E CB 0.287 29.914 29.700 -0.121 0.000 0.973 700 E HN 0.470 nan 8.360 nan 0.000 0.457 701 A N 3.500 126.103 122.820 -0.362 0.000 2.414 701 A HA 0.560 4.880 4.320 0.001 0.000 0.306 701 A C -2.536 174.645 177.584 -0.671 0.000 1.054 701 A CA -1.384 50.222 52.037 -0.717 0.000 0.724 701 A CB 1.623 20.056 19.000 -0.945 0.000 1.267 701 A HN 0.445 nan 8.150 nan 0.000 0.418 702 P HA 0.535 nan 4.420 nan 0.000 0.296 702 P C -2.806 174.383 177.300 -0.186 0.000 1.306 702 P CA -1.457 61.449 63.100 -0.325 0.000 0.818 702 P CB 1.051 32.681 31.700 -0.117 0.000 0.969 703 P HA 0.000 nan 4.420 nan 0.000 0.216 703 P CA 0.000 63.146 63.100 0.077 0.000 0.800 703 P CB 0.000 31.705 31.700 0.008 0.000 0.726