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 3l4c_1_B DATA FIRST_RESID 425 DATA SEQUENCE RNDIYVTLVQ GDFDKGSKTT AKNVEVTVSV YDEDGKRLEH VIFPGAGDEA DATA SEQUENCE ISEYKSVIYY QVKQPRWFET VKVAIPIEDV NRSHLRFTFR HRSSQDSKDK DATA SEQUENCE SEKIFALAFV KLMRYDGTTL RDGEHDLIVY KAEAKKLEDA ATYLSLPSTK DATA SEQUENCE AELEEXXXXX XXXSMQSLGS CTISKDSFQI STLVCST 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 425 R HA 0.000 nan 4.340 nan 0.000 0.208 425 R C 0.000 176.283 176.300 -0.029 0.000 0.893 425 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 425 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 426 N N 1.131 119.816 118.700 -0.026 0.000 2.362 426 N HA 0.270 5.008 4.740 -0.003 0.000 0.298 426 N C -1.501 173.976 175.510 -0.055 0.000 1.048 426 N CA -0.342 52.693 53.050 -0.026 0.000 0.858 426 N CB 1.670 40.154 38.487 -0.006 0.000 1.218 426 N HN 0.452 nan 8.380 nan 0.000 0.488 427 D N 1.909 122.267 120.400 -0.070 0.000 2.177 427 D HA 0.505 5.143 4.640 -0.003 0.000 0.247 427 D C -0.246 175.973 176.300 -0.136 0.000 1.063 427 D CA 0.094 54.005 54.000 -0.147 0.000 0.867 427 D CB 1.409 42.112 40.800 -0.163 0.000 1.168 427 D HN 0.389 nan 8.370 nan 0.000 0.445 428 I N 2.295 122.728 120.570 -0.229 0.000 2.534 428 I HA 0.198 4.366 4.170 -0.003 0.000 0.286 428 I C -1.156 174.807 176.117 -0.256 0.000 1.094 428 I CA -0.934 60.286 61.300 -0.133 0.000 1.055 428 I CB 1.246 39.225 38.000 -0.035 0.000 1.225 428 I HN 0.216 nan 8.210 nan 0.000 0.435 429 Y N 5.396 125.723 120.300 0.045 0.000 2.350 429 Y HA 0.445 4.994 4.550 -0.002 0.000 0.340 429 Y C 0.129 176.066 175.900 0.062 0.000 1.006 429 Y CA -0.542 57.585 58.100 0.044 0.000 1.166 429 Y CB 1.414 39.896 38.460 0.038 0.000 1.168 429 Y HN 0.194 nan 8.280 nan 0.000 0.502 430 V N 3.893 123.895 119.914 0.147 0.000 2.384 430 V HA 0.373 4.491 4.120 -0.003 0.000 0.287 430 V C -0.138 176.043 176.094 0.145 0.000 1.020 430 V CA -0.726 61.665 62.300 0.151 0.000 0.850 430 V CB 1.606 33.518 31.823 0.148 0.000 0.987 430 V HN 0.756 nan 8.190 nan 0.000 0.436 431 T N 6.244 120.881 114.554 0.139 0.000 2.771 431 T HA 0.559 4.907 4.350 -0.003 0.000 0.281 431 T C -0.422 174.322 174.700 0.072 0.000 0.982 431 T CA -0.382 61.791 62.100 0.122 0.000 0.978 431 T CB 1.171 70.115 68.868 0.127 0.000 0.930 431 T HN 0.239 nan 8.240 nan 0.000 0.447 432 L N 4.952 126.248 121.223 0.121 0.000 2.283 432 L HA 0.269 4.607 4.340 -0.003 0.000 0.287 432 L C 1.162 178.079 176.870 0.078 0.000 1.073 432 L CA 0.361 55.266 54.840 0.109 0.000 0.822 432 L CB 0.602 42.791 42.059 0.217 0.000 1.186 432 L HN 0.543 nan 8.230 nan 0.000 0.436 433 V N 2.856 122.690 119.914 -0.133 0.000 2.403 433 V HA 0.110 4.229 4.120 -0.003 0.000 0.228 433 V C 0.532 176.381 176.094 -0.409 0.000 1.082 433 V CA 0.721 62.765 62.300 -0.428 0.000 1.073 433 V CB -0.249 31.336 31.823 -0.397 0.000 0.696 433 V HN 0.930 nan 8.190 nan 0.000 0.485 434 Q N -1.198 118.491 119.800 -0.185 0.000 2.685 434 Q HA 0.660 4.998 4.340 -0.003 0.000 0.301 434 Q C -0.772 175.295 176.000 0.112 0.000 0.924 434 Q CA -0.618 55.124 55.803 -0.102 0.000 0.755 434 Q CB 2.128 30.692 28.738 -0.289 0.000 1.470 434 Q HN 0.408 nan 8.270 nan 0.000 0.434 435 G N -0.221 108.583 108.800 0.006 0.000 2.695 435 G HA2 0.534 4.493 3.960 -0.003 0.000 0.290 435 G HA3 0.534 4.493 3.960 -0.003 0.000 0.290 435 G C -2.169 172.543 174.900 -0.312 0.000 1.410 435 G CA -0.461 44.633 45.100 -0.010 0.000 0.844 435 G HN 0.609 nan 8.290 nan 0.000 0.478 436 D N -0.828 119.182 120.400 -0.650 0.000 2.696 436 D HA 0.675 5.313 4.640 -0.003 0.000 0.251 436 D C -1.368 174.480 176.300 -0.754 0.000 1.188 436 D CA -0.307 53.413 54.000 -0.467 0.000 0.876 436 D CB 1.290 41.921 40.800 -0.282 0.000 1.334 436 D HN 0.137 nan 8.370 nan 0.000 0.540 437 F N 1.763 121.719 119.950 0.009 0.000 2.556 437 F HA 0.319 4.844 4.527 -0.002 0.000 0.314 437 F C 0.104 175.892 175.800 -0.019 0.000 1.106 437 F CA -0.931 57.081 58.000 0.019 0.000 0.911 437 F CB 1.814 40.862 39.000 0.080 0.000 1.190 437 F HN 0.243 nan 8.300 nan 0.000 0.448 438 D N 1.489 121.974 120.400 0.141 0.000 2.697 438 D HA -0.221 4.417 4.640 -0.003 0.000 0.238 438 D C -0.001 176.307 176.300 0.012 0.000 1.152 438 D CA 0.555 54.581 54.000 0.045 0.000 0.666 438 D CB -0.306 40.498 40.800 0.006 0.000 1.037 438 D HN 0.569 nan 8.370 nan 0.000 0.423 439 K N 0.272 120.670 120.400 -0.004 0.000 2.472 439 K HA 0.228 4.547 4.320 -0.003 0.000 0.280 439 K C 0.936 177.525 176.600 -0.018 0.000 1.028 439 K CA 1.081 57.356 56.287 -0.020 0.000 1.045 439 K CB 0.319 32.798 32.500 -0.035 0.000 0.902 439 K HN 0.418 nan 8.250 nan 0.000 0.478 440 G N 2.355 111.144 108.800 -0.019 0.000 2.686 440 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.211 440 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.211 440 G C -0.367 174.521 174.900 -0.020 0.000 0.829 440 G CA 0.251 45.339 45.100 -0.019 0.000 0.993 440 G HN 0.557 nan 8.290 nan 0.000 0.330 441 S N 0.958 116.644 115.700 -0.024 0.000 2.677 441 S HA 0.796 5.264 4.470 -0.003 0.000 0.304 441 S C 1.517 176.098 174.600 -0.032 0.000 1.108 441 S CA 0.198 58.380 58.200 -0.030 0.000 0.944 441 S CB 1.105 64.281 63.200 -0.039 0.000 1.127 441 S HN 0.949 nan 8.310 nan 0.000 0.511 442 K N 0.703 121.081 120.400 -0.038 0.000 2.004 442 K HA 0.130 4.448 4.320 -0.003 0.000 0.217 442 K C 1.132 177.708 176.600 -0.039 0.000 1.026 442 K CA 0.966 57.231 56.287 -0.036 0.000 0.979 442 K CB -1.318 31.159 32.500 -0.040 0.000 0.818 442 K HN 0.515 nan 8.250 nan 0.000 0.447 443 T N 1.095 115.619 114.554 -0.050 0.000 3.241 443 T HA 0.014 4.362 4.350 -0.003 0.000 0.191 443 T C 0.461 175.124 174.700 -0.062 0.000 0.706 443 T CA 0.459 62.529 62.100 -0.051 0.000 2.251 443 T CB -0.282 68.553 68.868 -0.054 0.000 2.592 443 T HN 0.650 nan 8.240 nan 0.000 0.351 444 T N 0.643 115.150 114.554 -0.080 0.000 2.907 444 T HA 0.642 4.990 4.350 -0.003 0.000 0.298 444 T C 0.146 174.774 174.700 -0.119 0.000 1.017 444 T CA -0.760 61.285 62.100 -0.092 0.000 1.118 444 T CB 0.657 69.472 68.868 -0.088 0.000 0.948 444 T HN 0.606 nan 8.240 nan 0.000 0.531 445 A N 3.193 125.952 122.820 -0.102 0.000 2.292 445 A HA 0.518 4.836 4.320 -0.003 0.000 0.265 445 A C 0.507 178.039 177.584 -0.088 0.000 1.133 445 A CA -0.639 51.346 52.037 -0.086 0.000 0.807 445 A CB 0.209 19.170 19.000 -0.064 0.000 1.102 445 A HN 0.934 nan 8.150 nan 0.000 0.502 446 K N 0.211 120.588 120.400 -0.039 0.000 2.139 446 K HA 0.322 4.640 4.320 -0.003 0.000 0.243 446 K C -1.066 175.642 176.600 0.180 0.000 0.983 446 K CA -0.753 55.611 56.287 0.129 0.000 0.890 446 K CB 0.735 33.225 32.500 -0.016 0.000 1.090 446 K HN 0.593 nan 8.250 nan 0.000 0.445 447 N N 1.612 120.450 118.700 0.230 0.000 2.817 447 N HA 0.138 4.876 4.740 -0.003 0.000 0.234 447 N C -0.912 174.634 175.510 0.061 0.000 1.066 447 N CA -0.268 52.811 53.050 0.049 0.000 0.926 447 N CB 0.992 39.449 38.487 -0.049 0.000 1.176 447 N HN 0.173 nan 8.380 nan 0.000 0.506 448 V N 1.004 121.017 119.914 0.164 0.000 2.470 448 V HA 0.110 4.229 4.120 -0.003 0.000 0.276 448 V C 0.803 177.073 176.094 0.294 0.000 1.040 448 V CA -0.231 62.202 62.300 0.222 0.000 1.008 448 V CB 0.828 32.737 31.823 0.144 0.000 0.990 448 V HN 0.487 nan 8.190 nan 0.000 0.477 449 E N 4.066 124.366 120.200 0.167 0.000 2.171 449 E HA 0.570 4.919 4.350 -0.003 0.000 0.271 449 E C -1.525 175.005 176.600 -0.116 0.000 0.916 449 E CA -0.616 55.810 56.400 0.044 0.000 0.774 449 E CB 2.067 31.749 29.700 -0.031 0.000 1.128 449 E HN 0.498 nan 8.360 nan 0.000 0.403 450 V N 3.496 123.224 119.914 -0.309 0.000 2.435 450 V HA 0.327 4.445 4.120 -0.003 0.000 0.290 450 V C -0.088 175.755 176.094 -0.418 0.000 1.030 450 V CA -0.608 61.338 62.300 -0.589 0.000 0.881 450 V CB 1.699 33.033 31.823 -0.814 0.000 0.983 450 V HN 0.715 nan 8.190 nan 0.000 0.445 451 T N 4.443 118.750 114.554 -0.412 0.000 2.770 451 T HA 0.527 4.875 4.350 -0.003 0.000 0.283 451 T C -0.290 174.276 174.700 -0.224 0.000 0.988 451 T CA -0.294 61.650 62.100 -0.259 0.000 0.957 451 T CB 1.389 70.129 68.868 -0.214 0.000 0.930 451 T HN 0.377 nan 8.240 nan 0.000 0.443 452 V N 3.273 123.123 119.914 -0.107 0.000 2.427 452 V HA 0.730 4.848 4.120 -0.003 0.000 0.286 452 V C 0.193 176.182 176.094 -0.175 0.000 1.034 452 V CA -0.412 61.776 62.300 -0.187 0.000 0.893 452 V CB 1.643 33.461 31.823 -0.009 0.000 0.982 452 V HN 0.922 nan 8.190 nan 0.000 0.452 453 S N 2.379 117.925 115.700 -0.257 0.000 2.570 453 S HA 0.710 5.178 4.470 -0.003 0.000 0.270 453 S C -1.047 173.430 174.600 -0.205 0.000 1.149 453 S CA -0.522 57.569 58.200 -0.183 0.000 0.837 453 S CB 2.266 65.440 63.200 -0.044 0.000 1.124 453 S HN 0.434 nan 8.310 nan 0.000 0.465 454 V N 2.789 122.538 119.914 -0.275 0.000 2.384 454 V HA 0.573 4.692 4.120 -0.003 0.000 0.287 454 V C -1.418 174.420 176.094 -0.427 0.000 1.020 454 V CA -0.383 61.752 62.300 -0.275 0.000 0.850 454 V CB 0.718 32.413 31.823 -0.212 0.000 0.987 454 V HN 0.849 nan 8.190 nan 0.000 0.436 455 Y N 2.033 122.060 120.300 -0.455 0.000 2.602 455 Y HA 0.599 5.147 4.550 -0.004 0.000 0.342 455 Y C 0.111 175.840 175.900 -0.285 0.000 1.029 455 Y CA -0.997 56.882 58.100 -0.369 0.000 1.080 455 Y CB 1.886 40.136 38.460 -0.351 0.000 1.284 455 Y HN 0.813 nan 8.280 nan 0.000 0.485 456 D N -1.544 118.915 120.400 0.098 0.000 2.487 456 D HA 0.138 4.776 4.640 -0.003 0.000 0.262 456 D C 0.730 177.154 176.300 0.207 0.000 1.130 456 D CA -0.594 53.481 54.000 0.125 0.000 1.038 456 D CB 0.375 41.208 40.800 0.055 0.000 1.142 456 D HN 0.718 nan 8.370 nan 0.000 0.575 457 E N -0.392 119.891 120.200 0.138 0.000 2.187 457 E HA -0.297 4.051 4.350 -0.003 0.000 0.199 457 E C 0.270 176.874 176.600 0.007 0.000 1.004 457 E CA 1.370 57.807 56.400 0.062 0.000 0.813 457 E CB -0.374 29.345 29.700 0.030 0.000 0.736 457 E HN 0.421 nan 8.360 nan 0.000 0.468 458 D N 0.045 120.462 120.400 0.027 0.000 2.340 458 D HA 0.054 4.692 4.640 -0.003 0.000 0.220 458 D C 1.116 177.419 176.300 0.006 0.000 1.039 458 D CA 0.948 54.948 54.000 -0.001 0.000 0.866 458 D CB 0.728 41.532 40.800 0.006 0.000 0.913 458 D HN 0.489 nan 8.370 nan 0.000 0.523 459 G N 1.847 110.685 108.800 0.063 0.000 2.141 459 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.242 459 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.242 459 G C 0.356 175.405 174.900 0.249 0.000 0.982 459 G CA 0.087 45.234 45.100 0.077 0.000 0.662 459 G HN 0.348 nan 8.290 nan 0.000 0.527 460 K N 0.413 120.938 120.400 0.208 0.000 2.172 460 K HA 0.533 4.851 4.320 -0.003 0.000 0.276 460 K C 0.748 177.371 176.600 0.038 0.000 1.013 460 K CA -0.892 55.478 56.287 0.138 0.000 0.913 460 K CB 0.551 33.072 32.500 0.035 0.000 1.055 460 K HN 0.260 nan 8.250 nan 0.000 0.461 461 R N 3.702 124.067 120.500 -0.225 0.000 2.490 461 R HA 0.163 4.501 4.340 -0.003 0.000 0.280 461 R C -0.866 175.184 176.300 -0.418 0.000 1.077 461 R CA -0.510 55.129 56.100 -0.767 0.000 1.065 461 R CB 0.425 30.190 30.300 -0.892 0.000 1.003 461 R HN 0.417 nan 8.270 nan 0.000 0.470 462 L N 4.221 125.195 121.223 -0.416 0.000 2.276 462 L HA 0.242 4.580 4.340 -0.003 0.000 0.286 462 L C 0.048 176.747 176.870 -0.284 0.000 1.061 462 L CA 0.131 54.818 54.840 -0.255 0.000 0.807 462 L CB 1.339 43.285 42.059 -0.187 0.000 1.177 462 L HN 0.530 nan 8.230 nan 0.000 0.429 463 E N 3.326 123.376 120.200 -0.250 0.000 2.313 463 E HA 0.215 4.563 4.350 -0.003 0.000 0.272 463 E C -0.043 176.385 176.600 -0.288 0.000 1.038 463 E CA -0.476 55.690 56.400 -0.390 0.000 0.863 463 E CB 0.588 30.015 29.700 -0.455 0.000 1.060 463 E HN 0.488 nan 8.360 nan 0.000 0.402 464 H N 0.068 119.035 119.070 -0.171 0.000 2.713 464 H HA -0.110 4.444 4.556 -0.003 0.000 0.311 464 H C 0.740 175.926 175.328 -0.237 0.000 1.175 464 H CA 0.869 56.784 56.048 -0.222 0.000 1.143 464 H CB -2.195 27.477 29.762 -0.150 0.000 1.434 464 H HN 0.306 nan 8.280 nan 0.000 0.418 465 V N -2.619 117.204 119.914 -0.151 0.000 3.528 465 V HA 0.340 4.458 4.120 -0.003 0.000 0.294 465 V C 1.049 177.122 176.094 -0.035 0.000 1.404 465 V CA 0.072 62.364 62.300 -0.013 0.000 1.065 465 V CB 0.708 32.526 31.823 -0.009 0.000 0.904 465 V HN 0.202 nan 8.190 nan 0.000 0.435 466 I N 1.068 121.461 120.570 -0.295 0.000 2.378 466 I HA 0.520 4.688 4.170 -0.003 0.000 0.291 466 I C -1.168 174.685 176.117 -0.440 0.000 0.992 466 I CA -0.435 60.741 61.300 -0.207 0.000 1.154 466 I CB 1.751 39.657 38.000 -0.157 0.000 1.315 466 I HN 0.053 nan 8.210 nan 0.000 0.448 467 F N 7.280 127.192 119.950 -0.064 0.000 2.564 467 F HA 0.374 4.899 4.527 -0.003 0.000 0.368 467 F C -2.164 173.616 175.800 -0.033 0.000 1.127 467 F CA -1.922 56.059 58.000 -0.032 0.000 1.170 467 F CB 0.958 39.938 39.000 -0.034 0.000 1.397 467 F HN 0.236 nan 8.300 nan 0.000 0.493 468 P HA 0.385 nan 4.420 nan 0.000 0.279 468 P C 0.703 178.076 177.300 0.121 0.000 1.276 468 P CA 0.255 63.391 63.100 0.059 0.000 0.801 468 P CB 1.300 33.051 31.700 0.085 0.000 1.127 469 G N 0.687 109.560 108.800 0.122 0.000 2.634 469 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.309 469 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.309 469 G C 1.152 176.123 174.900 0.118 0.000 1.265 469 G CA 1.068 46.240 45.100 0.121 0.000 0.998 469 G HN 0.675 nan 8.290 nan 0.000 0.551 470 A N 0.275 123.158 122.820 0.105 0.000 2.172 470 A HA 0.458 4.776 4.320 -0.003 0.000 0.216 470 A C 2.806 180.458 177.584 0.114 0.000 1.154 470 A CA 2.039 54.134 52.037 0.095 0.000 0.701 470 A CB -0.949 18.097 19.000 0.076 0.000 0.789 470 A HN 2.936 nan 8.150 nan 0.000 0.465 471 G N -0.491 108.402 108.800 0.154 0.000 2.176 471 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.252 471 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.252 471 G C 0.476 175.524 174.900 0.246 0.000 1.024 471 G CA 0.971 46.208 45.100 0.228 0.000 0.755 471 G HN 0.597 nan 8.290 nan 0.000 0.507 472 D N -0.323 120.183 120.400 0.177 0.000 2.249 472 D HA 0.118 4.756 4.640 -0.003 0.000 0.205 472 D C 0.900 177.296 176.300 0.160 0.000 0.962 472 D CA 1.200 55.286 54.000 0.143 0.000 0.860 472 D CB 0.263 41.115 40.800 0.087 0.000 0.955 472 D HN 0.593 nan 8.370 nan 0.000 0.505 473 E N -0.449 119.835 120.200 0.141 0.000 2.248 473 E HA 0.605 4.953 4.350 -0.003 0.000 0.267 473 E C -1.475 175.063 176.600 -0.104 0.000 0.877 473 E CA -1.018 55.410 56.400 0.048 0.000 0.759 473 E CB 1.750 31.461 29.700 0.018 0.000 1.182 473 E HN 0.103 nan 8.360 nan 0.000 0.418 474 A N 4.827 127.490 122.820 -0.262 0.000 2.309 474 A HA 0.619 4.937 4.320 -0.003 0.000 0.298 474 A C -0.123 177.301 177.584 -0.266 0.000 1.165 474 A CA -0.497 51.144 52.037 -0.661 0.000 0.821 474 A CB 0.046 18.636 19.000 -0.683 0.000 1.102 474 A HN 0.612 nan 8.150 nan 0.000 0.500 475 I N -1.222 119.167 120.570 -0.302 0.000 3.108 475 I HA 0.626 4.795 4.170 -0.003 0.000 0.312 475 I C 0.179 176.163 176.117 -0.222 0.000 1.095 475 I CA -0.857 60.349 61.300 -0.156 0.000 1.000 475 I CB 2.263 40.206 38.000 -0.095 0.000 1.229 475 I HN 0.319 nan 8.210 nan 0.000 0.454 476 S N 0.156 115.716 115.700 -0.233 0.000 2.523 476 S HA 0.191 4.659 4.470 -0.003 0.000 0.217 476 S C 0.152 174.628 174.600 -0.207 0.000 0.996 476 S CA -0.012 58.021 58.200 -0.279 0.000 0.921 476 S CB -0.079 62.902 63.200 -0.366 0.000 0.829 476 S HN 0.731 nan 8.310 nan 0.000 0.495 477 E N 0.201 120.321 120.200 -0.134 0.000 2.311 477 E HA 0.354 4.702 4.350 -0.003 0.000 0.281 477 E C -2.041 174.553 176.600 -0.009 0.000 0.905 477 E CA -0.667 55.681 56.400 -0.086 0.000 0.778 477 E CB 1.361 31.000 29.700 -0.101 0.000 1.240 477 E HN 0.209 nan 8.360 nan 0.000 0.410 478 Y N 3.479 123.703 120.300 -0.127 0.000 2.429 478 Y HA 0.536 5.085 4.550 -0.002 0.000 0.342 478 Y C -1.242 174.595 175.900 -0.105 0.000 1.004 478 Y CA -0.538 57.504 58.100 -0.097 0.000 1.075 478 Y CB 1.413 39.828 38.460 -0.075 0.000 1.214 478 Y HN 0.371 nan 8.280 nan 0.000 0.455 479 K N 4.162 124.070 120.400 -0.821 0.000 2.397 479 K HA 0.418 4.736 4.320 -0.003 0.000 0.253 479 K C -0.668 175.429 176.600 -0.838 0.000 0.932 479 K CA -0.883 55.025 56.287 -0.631 0.000 0.795 479 K CB 1.930 34.221 32.500 -0.350 0.000 1.159 479 K HN 0.814 nan 8.250 nan 0.000 0.424 480 S N 0.568 115.953 115.700 -0.526 0.000 2.661 480 S HA 0.328 4.796 4.470 -0.003 0.000 0.265 480 S C 0.533 175.060 174.600 -0.121 0.000 1.225 480 S CA -0.842 57.181 58.200 -0.295 0.000 0.986 480 S CB 0.650 63.648 63.200 -0.337 0.000 1.008 480 S HN 0.248 nan 8.310 nan 0.000 0.565 481 V N 0.908 120.860 119.914 0.064 0.000 2.811 481 V HA 0.248 4.366 4.120 -0.003 0.000 0.302 481 V C 0.149 176.229 176.094 -0.024 0.000 1.063 481 V CA -0.215 62.065 62.300 -0.033 0.000 1.088 481 V CB 0.195 31.953 31.823 -0.107 0.000 0.982 481 V HN 0.691 nan 8.190 nan 0.000 0.485 482 I N 3.924 124.396 120.570 -0.164 0.000 2.355 482 I HA 0.317 4.486 4.170 -0.003 0.000 0.288 482 I C -1.117 174.883 176.117 -0.195 0.000 0.999 482 I CA -0.459 60.814 61.300 -0.045 0.000 1.163 482 I CB 0.992 38.988 38.000 -0.006 0.000 1.316 482 I HN 0.499 nan 8.210 nan 0.000 0.454 483 Y N 5.960 126.379 120.300 0.198 0.000 2.454 483 Y HA 0.166 4.714 4.550 -0.003 0.000 0.345 483 Y C 0.129 176.118 175.900 0.147 0.000 0.970 483 Y CA -0.592 57.592 58.100 0.141 0.000 1.204 483 Y CB 0.158 38.651 38.460 0.055 0.000 1.122 483 Y HN 0.389 nan 8.280 nan 0.000 0.514 484 Y N 4.949 125.326 120.300 0.129 0.000 2.804 484 Y HA -0.137 4.411 4.550 -0.003 0.000 0.338 484 Y C 0.739 176.704 175.900 0.108 0.000 1.252 484 Y CA 0.024 58.179 58.100 0.092 0.000 1.576 484 Y CB 0.180 38.677 38.460 0.062 0.000 1.223 484 Y HN 0.670 nan 8.280 nan 0.000 0.536 485 Q N 2.210 121.772 119.800 -0.396 0.000 2.435 485 Q HA -0.183 4.155 4.340 -0.003 0.000 0.286 485 Q C -1.063 174.883 176.000 -0.090 0.000 1.229 485 Q CA 0.917 56.528 55.803 -0.321 0.000 0.884 485 Q CB -2.085 26.329 28.738 -0.539 0.000 1.245 485 Q HN 0.402 nan 8.270 nan 0.000 0.488 486 V N 0.571 120.494 119.914 0.016 0.000 2.357 486 V HA 0.148 4.266 4.120 -0.003 0.000 0.284 486 V C 1.361 177.489 176.094 0.057 0.000 1.018 486 V CA -0.331 61.992 62.300 0.038 0.000 0.841 486 V CB 1.679 33.543 31.823 0.068 0.000 0.991 486 V HN 0.182 nan 8.190 nan 0.000 0.437 487 K N 2.320 122.741 120.400 0.036 0.000 2.296 487 K HA 0.082 4.400 4.320 -0.003 0.000 0.200 487 K C 0.428 177.067 176.600 0.066 0.000 1.048 487 K CA 0.788 57.121 56.287 0.077 0.000 0.966 487 K CB 0.261 32.781 32.500 0.034 0.000 0.754 487 K HN 0.632 nan 8.250 nan 0.000 0.466 488 Q N 1.031 120.819 119.800 -0.020 0.000 2.851 488 Q HA 0.230 4.568 4.340 -0.003 0.000 0.331 488 Q C -2.641 173.244 176.000 -0.193 0.000 0.979 488 Q CA -1.829 53.919 55.803 -0.092 0.000 0.955 488 Q CB 1.233 29.913 28.738 -0.096 0.000 1.298 488 Q HN -0.013 nan 8.270 nan 0.000 0.432 489 P HA -0.008 nan 4.420 nan 0.000 0.264 489 P C -0.545 176.287 177.300 -0.781 0.000 1.193 489 P CA 0.245 62.983 63.100 -0.603 0.000 0.763 489 P CB 0.536 31.755 31.700 -0.802 0.000 0.810 490 R N 3.214 123.288 120.500 -0.710 0.000 2.396 490 R HA 0.194 4.533 4.340 -0.003 0.000 0.292 490 R C 0.561 176.756 176.300 -0.174 0.000 1.240 490 R CA -0.404 55.471 56.100 -0.374 0.000 1.270 490 R CB 0.453 30.709 30.300 -0.074 0.000 1.108 490 R HN 0.625 nan 8.270 nan 0.000 0.573 491 W N 1.027 122.401 121.300 0.123 0.000 2.413 491 W HA -0.017 4.639 4.660 -0.006 0.000 0.315 491 W C 0.474 177.184 176.519 0.318 0.000 1.186 491 W CA 0.354 57.881 57.345 0.304 0.000 1.326 491 W CB -0.244 29.399 29.460 0.304 0.000 1.153 491 W HN 0.451 nan 8.180 nan 0.000 0.489 492 F N 1.148 121.341 119.950 0.406 0.000 3.004 492 F HA -0.254 4.269 4.527 -0.007 0.000 0.264 492 F C 0.057 176.015 175.800 0.263 0.000 0.979 492 F CA 0.707 58.857 58.000 0.250 0.000 0.896 492 F CB -1.998 37.095 39.000 0.155 0.000 0.813 492 F HN -0.101 nan 8.300 nan 0.000 0.804 493 E N -0.384 120.059 120.200 0.404 0.000 2.166 493 E HA 0.566 4.914 4.350 -0.003 0.000 0.275 493 E C 0.018 176.747 176.600 0.214 0.000 0.941 493 E CA -0.638 55.964 56.400 0.336 0.000 0.784 493 E CB 1.529 31.477 29.700 0.413 0.000 1.115 493 E HN 0.074 nan 8.360 nan 0.000 0.399 494 T N 1.844 116.494 114.554 0.159 0.000 2.824 494 T HA 0.482 4.830 4.350 -0.003 0.000 0.282 494 T C -0.588 174.133 174.700 0.035 0.000 0.993 494 T CA -0.771 61.398 62.100 0.114 0.000 0.967 494 T CB 1.123 70.088 68.868 0.162 0.000 0.960 494 T HN 0.314 nan 8.240 nan 0.000 0.441 495 V N 0.554 120.454 119.914 -0.023 0.000 2.962 495 V HA 0.747 4.865 4.120 -0.003 0.000 0.313 495 V C -0.660 175.422 176.094 -0.021 0.000 1.099 495 V CA -1.279 60.968 62.300 -0.090 0.000 0.971 495 V CB 2.064 33.664 31.823 -0.371 0.000 1.028 495 V HN 0.812 nan 8.190 nan 0.000 0.430 496 K N 2.307 122.684 120.400 -0.039 0.000 2.183 496 K HA 0.723 5.041 4.320 -0.003 0.000 0.274 496 K C -1.367 175.190 176.600 -0.072 0.000 1.009 496 K CA -0.562 55.572 56.287 -0.255 0.000 0.888 496 K CB 1.779 34.068 32.500 -0.351 0.000 1.078 496 K HN 0.733 nan 8.250 nan 0.000 0.459 497 V N 3.212 123.050 119.914 -0.127 0.000 2.384 497 V HA 0.498 4.616 4.120 -0.003 0.000 0.287 497 V C -0.417 175.663 176.094 -0.023 0.000 1.020 497 V CA -0.901 61.395 62.300 -0.005 0.000 0.850 497 V CB 1.197 33.000 31.823 -0.033 0.000 0.987 497 V HN 0.885 nan 8.190 nan 0.000 0.436 498 A N 7.042 129.922 122.820 0.100 0.000 2.328 498 A HA 0.782 5.100 4.320 -0.003 0.000 0.318 498 A C -0.598 177.029 177.584 0.073 0.000 1.347 498 A CA -0.411 51.637 52.037 0.018 0.000 0.842 498 A CB 0.133 19.060 19.000 -0.122 0.000 1.148 498 A HN 0.596 nan 8.150 nan 0.000 0.499 499 I N 2.797 123.378 120.570 0.019 0.000 2.460 499 I HA 0.365 4.534 4.170 -0.003 0.000 0.298 499 I C -2.492 173.631 176.117 0.011 0.000 0.989 499 I CA -2.653 58.658 61.300 0.018 0.000 1.173 499 I CB 1.376 39.378 38.000 0.004 0.000 1.338 499 I HN 0.284 nan 8.210 nan 0.000 0.456 500 P HA 0.238 nan 4.420 nan 0.000 0.268 500 P C 1.264 178.569 177.300 0.008 0.000 1.204 500 P CA -0.063 63.044 63.100 0.010 0.000 0.768 500 P CB 0.814 32.522 31.700 0.013 0.000 0.842 501 I N 2.922 123.496 120.570 0.006 0.000 2.185 501 I HA -0.342 3.826 4.170 -0.003 0.000 0.246 501 I C 2.095 178.220 176.117 0.013 0.000 1.088 501 I CA 1.817 63.123 61.300 0.010 0.000 1.347 501 I CB -0.713 37.292 38.000 0.008 0.000 1.041 501 I HN 0.541 nan 8.210 nan 0.000 0.415 502 E N 0.466 120.673 120.200 0.012 0.000 2.333 502 E HA -0.231 4.117 4.350 -0.003 0.000 0.198 502 E C 0.815 177.424 176.600 0.015 0.000 1.007 502 E CA 1.312 57.720 56.400 0.013 0.000 0.845 502 E CB -0.215 29.492 29.700 0.010 0.000 0.766 502 E HN 0.547 nan 8.360 nan 0.000 0.507 503 D N 0.418 120.827 120.400 0.014 0.000 2.407 503 D HA 0.066 4.705 4.640 -0.003 0.000 0.208 503 D C 1.864 178.178 176.300 0.022 0.000 1.083 503 D CA 0.043 54.052 54.000 0.015 0.000 0.844 503 D CB 0.791 41.594 40.800 0.006 0.000 0.967 503 D HN 0.054 nan 8.370 nan 0.000 0.506 504 V N 3.107 123.035 119.914 0.024 0.000 2.252 504 V HA -0.297 3.821 4.120 -0.003 0.000 0.249 504 V C 2.360 178.482 176.094 0.047 0.000 1.056 504 V CA 2.008 64.327 62.300 0.032 0.000 1.022 504 V CB -0.710 31.130 31.823 0.029 0.000 0.641 504 V HN 0.376 nan 8.190 nan 0.000 0.445 505 N N 0.853 119.581 118.700 0.047 0.000 2.348 505 N HA -0.249 4.489 4.740 -0.003 0.000 0.185 505 N C 1.853 177.404 175.510 0.068 0.000 1.019 505 N CA 1.581 54.665 53.050 0.057 0.000 0.880 505 N CB -0.312 38.204 38.487 0.049 0.000 0.965 505 N HN 0.457 nan 8.380 nan 0.000 0.437 506 R N -0.096 120.441 120.500 0.062 0.000 2.334 506 R HA 0.242 4.580 4.340 -0.003 0.000 0.216 506 R C -0.086 176.277 176.300 0.105 0.000 0.905 506 R CA -0.109 56.034 56.100 0.072 0.000 1.064 506 R CB 0.484 30.814 30.300 0.050 0.000 1.046 506 R HN 0.083 nan 8.270 nan 0.000 0.508 507 S N 0.052 115.813 115.700 0.102 0.000 2.638 507 S HA 0.354 4.822 4.470 -0.003 0.000 0.298 507 S C -0.863 173.856 174.600 0.198 0.000 1.111 507 S CA -0.772 57.493 58.200 0.109 0.000 1.027 507 S CB 1.416 64.631 63.200 0.025 0.000 1.064 507 S HN 0.344 nan 8.310 nan 0.000 0.525 508 H N -0.470 118.670 119.070 0.116 0.000 3.016 508 H HA 0.546 5.099 4.556 -0.004 0.000 0.362 508 H C -1.926 173.486 175.328 0.138 0.000 1.233 508 H CA -1.085 55.061 56.048 0.164 0.000 1.124 508 H CB 0.335 30.257 29.762 0.266 0.000 1.850 508 H HN 0.396 nan 8.280 nan 0.000 0.549 509 L N 2.104 123.433 121.223 0.178 0.000 2.275 509 L HA 0.461 4.799 4.340 -0.003 0.000 0.288 509 L C 0.664 177.510 176.870 -0.041 0.000 1.046 509 L CA -0.580 54.226 54.840 -0.058 0.000 0.805 509 L CB 1.332 43.358 42.059 -0.055 0.000 1.193 509 L HN 0.470 nan 8.230 nan 0.000 0.426 510 R N 3.022 123.388 120.500 -0.224 0.000 2.393 510 R HA 0.550 4.889 4.340 -0.003 0.000 0.310 510 R C -1.660 174.328 176.300 -0.519 0.000 0.968 510 R CA -0.483 55.531 56.100 -0.143 0.000 0.867 510 R CB 0.921 31.214 30.300 -0.013 0.000 1.124 510 R HN 0.368 nan 8.270 nan 0.000 0.450 511 F N 2.604 122.527 119.950 -0.045 0.000 2.445 511 F HA 0.259 4.785 4.527 -0.003 0.000 0.348 511 F C 0.140 175.643 175.800 -0.495 0.000 1.125 511 F CA -0.627 57.194 58.000 -0.299 0.000 0.983 511 F CB 2.259 41.099 39.000 -0.267 0.000 1.198 511 F HN 0.428 nan 8.300 nan 0.000 0.436 512 T N -0.124 114.145 114.554 -0.476 0.000 2.824 512 T HA 0.730 5.079 4.350 -0.003 0.000 0.280 512 T C -0.819 173.424 174.700 -0.762 0.000 0.995 512 T CA -0.636 61.200 62.100 -0.441 0.000 1.009 512 T CB 1.058 69.779 68.868 -0.245 0.000 0.955 512 T HN 0.189 nan 8.240 nan 0.000 0.452 513 F N 1.237 120.938 119.950 -0.416 0.000 2.469 513 F HA 0.676 5.201 4.527 -0.004 0.000 0.332 513 F C 0.921 176.457 175.800 -0.440 0.000 1.103 513 F CA -1.041 56.633 58.000 -0.543 0.000 0.979 513 F CB 2.025 40.462 39.000 -0.937 0.000 1.137 513 F HN 0.386 nan 8.300 nan 0.000 0.463 514 R N 0.373 120.926 120.500 0.089 0.000 2.744 514 R HA 0.318 4.656 4.340 -0.003 0.000 0.279 514 R C -1.528 175.007 176.300 0.391 0.000 0.977 514 R CA -1.257 55.014 56.100 0.286 0.000 0.906 514 R CB 2.181 32.535 30.300 0.090 0.000 1.197 514 R HN 0.673 nan 8.270 nan 0.000 0.463 515 H N 1.969 121.202 119.070 0.272 0.000 2.562 515 H HA 0.312 4.866 4.556 -0.003 0.000 0.314 515 H C -0.806 174.562 175.328 0.066 0.000 1.079 515 H CA -0.386 55.708 56.048 0.078 0.000 1.349 515 H CB 0.726 30.438 29.762 -0.083 0.000 1.432 515 H HN 0.078 nan 8.280 nan 0.000 0.479 516 R N 3.317 123.497 120.500 -0.534 0.000 2.343 516 R HA 0.198 4.536 4.340 -0.003 0.000 0.320 516 R C -0.628 175.369 176.300 -0.506 0.000 0.956 516 R CA -0.652 55.236 56.100 -0.352 0.000 0.836 516 R CB 1.160 31.369 30.300 -0.152 0.000 1.151 516 R HN 0.857 nan 8.270 nan 0.000 0.450 517 S N 0.912 116.449 115.700 -0.271 0.000 2.489 517 S HA 0.275 4.743 4.470 -0.003 0.000 0.277 517 S C 0.465 175.077 174.600 0.019 0.000 1.230 517 S CA -0.479 57.685 58.200 -0.059 0.000 1.053 517 S CB 1.454 64.717 63.200 0.105 0.000 0.955 517 S HN 0.438 nan 8.310 nan 0.000 0.488 518 S N 1.867 117.627 115.700 0.100 0.000 2.655 518 S HA 0.423 4.891 4.470 -0.003 0.000 0.265 518 S C -0.434 174.213 174.600 0.077 0.000 1.240 518 S CA -0.511 57.736 58.200 0.077 0.000 0.986 518 S CB 0.485 63.753 63.200 0.113 0.000 0.985 518 S HN 0.829 nan 8.310 nan 0.000 0.562 519 Q N 0.977 120.801 119.800 0.042 0.000 2.458 519 Q HA 0.340 4.678 4.340 -0.003 0.000 0.282 519 Q C -1.349 174.675 176.000 0.041 0.000 1.106 519 Q CA -0.038 55.792 55.803 0.045 0.000 0.814 519 Q CB 1.577 30.333 28.738 0.029 0.000 1.425 519 Q HN 0.991 nan 8.270 nan 0.000 0.437 520 D N -1.419 119.006 120.400 0.041 0.000 2.942 520 D HA -0.118 4.520 4.640 -0.003 0.000 0.251 520 D C -1.116 175.208 176.300 0.042 0.000 1.054 520 D CA 0.903 54.924 54.000 0.034 0.000 0.826 520 D CB -1.918 38.896 40.800 0.024 0.000 1.044 520 D HN 0.484 nan 8.370 nan 0.000 0.429 521 S N 0.228 115.957 115.700 0.048 0.000 2.586 521 S HA 0.318 4.786 4.470 -0.003 0.000 0.218 521 S C 0.135 174.760 174.600 0.041 0.000 0.761 521 S CA -0.394 57.835 58.200 0.048 0.000 0.999 521 S CB 0.368 63.610 63.200 0.070 0.000 1.634 521 S HN 0.683 nan 8.310 nan 0.000 0.482 522 K N 0.640 121.058 120.400 0.031 0.000 3.548 522 K HA -0.092 4.226 4.320 -0.003 0.000 0.316 522 K C -1.018 175.598 176.600 0.027 0.000 1.177 522 K CA 0.780 57.079 56.287 0.020 0.000 0.894 522 K CB -1.367 31.135 32.500 0.003 0.000 1.392 522 K HN 0.794 nan 8.250 nan 0.000 0.451 523 D N -0.447 119.974 120.400 0.035 0.000 10.542 523 D HA -0.070 4.568 4.640 -0.003 0.000 0.341 523 D C -1.492 174.847 176.300 0.065 0.000 3.143 523 D CA 0.556 54.583 54.000 0.044 0.000 2.650 523 D CB 0.211 41.034 40.800 0.038 0.000 1.264 523 D HN 0.285 nan 8.370 nan 0.000 0.951 524 K N 0.889 121.325 120.400 0.061 0.000 2.578 524 K HA 0.577 4.895 4.320 -0.003 0.000 0.250 524 K C -0.871 175.762 176.600 0.056 0.000 0.955 524 K CA -0.644 55.677 56.287 0.057 0.000 0.825 524 K CB 1.771 34.292 32.500 0.035 0.000 1.151 524 K HN 0.418 nan 8.250 nan 0.000 0.432 525 S N 1.617 117.350 115.700 0.055 0.000 3.484 525 S HA -0.189 4.279 4.470 -0.003 0.000 0.384 525 S C 0.300 174.944 174.600 0.073 0.000 0.932 525 S CA 0.856 59.078 58.200 0.036 0.000 1.293 525 S CB -1.199 62.005 63.200 0.007 0.000 0.919 525 S HN 0.784 nan 8.310 nan 0.000 0.540 526 E N 1.350 121.633 120.200 0.139 0.000 2.485 526 E HA -0.014 4.334 4.350 -0.003 0.000 0.266 526 E C 0.688 177.366 176.600 0.129 0.000 1.090 526 E CA 0.257 56.741 56.400 0.141 0.000 0.987 526 E CB 0.445 30.257 29.700 0.186 0.000 0.974 526 E HN 0.417 nan 8.360 nan 0.000 0.455 527 K N 1.792 122.261 120.400 0.115 0.000 2.136 527 K HA 0.168 4.486 4.320 -0.003 0.000 0.237 527 K C 0.224 176.916 176.600 0.154 0.000 1.048 527 K CA -0.412 55.937 56.287 0.102 0.000 0.880 527 K CB 0.281 32.827 32.500 0.077 0.000 1.105 527 K HN 0.485 nan 8.250 nan 0.000 0.507 528 I N 2.816 123.443 120.570 0.095 0.000 2.668 528 I HA -0.125 4.043 4.170 -0.003 0.000 0.285 528 I C 0.966 177.161 176.117 0.130 0.000 1.168 528 I CA 0.461 61.798 61.300 0.063 0.000 1.424 528 I CB -0.028 37.966 38.000 -0.010 0.000 1.377 528 I HN 0.589 nan 8.210 nan 0.000 0.560 529 F N 4.627 124.624 119.950 0.078 0.000 2.720 529 F HA 0.725 5.251 4.527 -0.003 0.000 0.301 529 F C 0.554 176.416 175.800 0.104 0.000 1.103 529 F CA -0.302 57.743 58.000 0.076 0.000 1.291 529 F CB 0.097 39.132 39.000 0.058 0.000 1.086 529 F HN 0.337 nan 8.300 nan 0.000 0.592 530 A N 0.971 123.477 122.820 -0.523 0.000 2.609 530 A HA 0.753 5.072 4.320 -0.003 0.000 0.291 530 A C -2.165 175.425 177.584 0.011 0.000 1.096 530 A CA -0.712 51.175 52.037 -0.249 0.000 0.684 530 A CB 1.542 20.272 19.000 -0.450 0.000 1.282 530 A HN 0.453 nan 8.150 nan 0.000 0.412 531 L N 0.321 121.626 121.223 0.137 0.000 2.445 531 L HA 0.901 5.239 4.340 -0.003 0.000 0.262 531 L C -0.624 176.430 176.870 0.307 0.000 0.974 531 L CA -0.373 54.572 54.840 0.175 0.000 0.822 531 L CB 1.973 44.033 42.059 0.001 0.000 1.339 531 L HN 1.491 nan 8.230 nan 0.000 0.409 532 A N 3.214 126.266 122.820 0.387 0.000 2.498 532 A HA 0.915 5.233 4.320 -0.003 0.000 0.298 532 A C -1.467 176.480 177.584 0.605 0.000 1.075 532 A CA -0.387 51.933 52.037 0.472 0.000 0.714 532 A CB 1.511 20.804 19.000 0.487 0.000 1.299 532 A HN 0.858 nan 8.150 nan 0.000 0.407 533 F N -0.693 119.448 119.950 0.318 0.000 2.711 533 F HA 0.850 5.376 4.527 -0.001 0.000 0.313 533 F C -1.471 174.508 175.800 0.299 0.000 1.141 533 F CA -1.410 56.786 58.000 0.326 0.000 0.941 533 F CB 1.331 40.375 39.000 0.074 0.000 1.349 533 F HN 0.790 nan 8.300 nan 0.000 0.464 534 V N 1.853 121.922 119.914 0.258 0.000 2.852 534 V HA 0.423 4.541 4.120 -0.003 0.000 0.300 534 V C -1.402 174.824 176.094 0.221 0.000 1.205 534 V CA -0.946 61.379 62.300 0.042 0.000 0.940 534 V CB 2.299 34.126 31.823 0.007 0.000 1.047 534 V HN 0.861 nan 8.190 nan 0.000 0.429 535 K N 5.735 126.228 120.400 0.155 0.000 2.234 535 K HA 0.460 4.778 4.320 -0.003 0.000 0.282 535 K C 0.945 177.615 176.600 0.116 0.000 1.039 535 K CA -0.466 55.939 56.287 0.198 0.000 0.928 535 K CB 1.610 34.201 32.500 0.151 0.000 1.039 535 K HN 0.620 nan 8.250 nan 0.000 0.470 536 L N 1.879 123.179 121.223 0.129 0.000 2.079 536 L HA -0.093 4.245 4.340 -0.003 0.000 0.210 536 L C 1.122 178.039 176.870 0.078 0.000 1.081 536 L CA 1.274 56.167 54.840 0.088 0.000 0.752 536 L CB -0.117 41.990 42.059 0.080 0.000 0.896 536 L HN 0.645 nan 8.230 nan 0.000 0.433 537 M N -0.209 119.444 119.600 0.089 0.000 2.204 537 M HA 0.338 4.816 4.480 -0.003 0.000 0.293 537 M C -0.494 175.867 176.300 0.101 0.000 0.994 537 M CA -0.563 54.790 55.300 0.088 0.000 0.925 537 M CB 1.732 34.381 32.600 0.082 0.000 1.577 537 M HN -0.047 nan 8.290 nan 0.000 0.439 538 R N 3.298 123.869 120.500 0.118 0.000 2.747 538 R HA 0.194 4.532 4.340 -0.003 0.000 0.278 538 R C 0.811 177.278 176.300 0.278 0.000 1.153 538 R CA -0.086 56.109 56.100 0.158 0.000 1.206 538 R CB -0.008 30.427 30.300 0.225 0.000 1.161 538 R HN 0.836 nan 8.270 nan 0.000 0.589 539 Y N -0.292 120.038 120.300 0.050 0.000 2.293 539 Y HA -0.135 4.412 4.550 -0.005 0.000 0.291 539 Y C 1.351 177.270 175.900 0.033 0.000 1.137 539 Y CA 0.642 58.766 58.100 0.040 0.000 1.202 539 Y CB -0.382 38.101 38.460 0.038 0.000 0.990 539 Y HN 0.581 nan 8.280 nan 0.000 0.537 540 D N 0.353 120.875 120.400 0.203 0.000 2.378 540 D HA 0.076 4.714 4.640 -0.003 0.000 0.227 540 D C 1.787 178.114 176.300 0.046 0.000 1.012 540 D CA 1.047 55.023 54.000 -0.039 0.000 0.905 540 D CB 0.052 40.799 40.800 -0.088 0.000 0.895 540 D HN 0.614 nan 8.370 nan 0.000 0.532 541 G N -0.554 108.310 108.800 0.107 0.000 2.358 541 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.224 541 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.224 541 G C 0.540 175.488 174.900 0.080 0.000 1.073 541 G CA 0.291 45.439 45.100 0.080 0.000 0.635 541 G HN 0.667 nan 8.290 nan 0.000 0.509 542 T N 2.499 117.102 114.554 0.082 0.000 2.939 542 T HA 0.449 4.797 4.350 -0.003 0.000 0.319 542 T C 1.317 176.068 174.700 0.084 0.000 1.082 542 T CA 1.508 63.654 62.100 0.077 0.000 1.133 542 T CB 0.192 69.107 68.868 0.078 0.000 1.019 542 T HN 1.255 nan 8.240 nan 0.000 0.548 543 T N 3.233 117.831 114.554 0.072 0.000 2.874 543 T HA 0.445 4.793 4.350 -0.003 0.000 0.281 543 T C 0.266 175.013 174.700 0.078 0.000 0.994 543 T CA -1.143 61.001 62.100 0.072 0.000 1.015 543 T CB 0.689 69.595 68.868 0.064 0.000 1.028 543 T HN 0.506 nan 8.240 nan 0.000 0.523 544 L N 1.982 123.249 121.223 0.073 0.000 2.615 544 L HA 0.174 4.512 4.340 -0.003 0.000 0.271 544 L C 0.644 177.593 176.870 0.133 0.000 1.183 544 L CA 0.331 55.217 54.840 0.076 0.000 0.933 544 L CB -0.538 41.545 42.059 0.040 0.000 1.199 544 L HN 0.584 nan 8.230 nan 0.000 0.487 545 R N 4.247 124.851 120.500 0.173 0.000 2.449 545 R HA 0.086 4.424 4.340 -0.003 0.000 0.296 545 R C -0.178 176.229 176.300 0.179 0.000 1.047 545 R CA -0.661 55.533 56.100 0.158 0.000 1.018 545 R CB 0.031 30.411 30.300 0.133 0.000 0.962 545 R HN 0.607 nan 8.270 nan 0.000 0.428 546 D N 1.460 121.926 120.400 0.110 0.000 2.406 546 D HA 0.195 4.833 4.640 -0.003 0.000 0.234 546 D C 1.103 177.397 176.300 -0.009 0.000 1.196 546 D CA 1.467 55.516 54.000 0.081 0.000 0.881 546 D CB 0.648 41.483 40.800 0.059 0.000 1.205 546 D HN 0.706 nan 8.370 nan 0.000 0.453 547 G N 0.610 109.377 108.800 -0.055 0.000 2.422 547 G HA2 -0.089 3.870 3.960 -0.003 0.000 0.607 547 G HA3 -0.089 3.870 3.960 -0.003 0.000 0.607 547 G C -0.998 173.700 174.900 -0.337 0.000 1.270 547 G CA -0.872 44.133 45.100 -0.159 0.000 0.992 547 G HN 0.441 nan 8.290 nan 0.000 0.499 548 E N 0.476 120.483 120.200 -0.320 0.000 2.343 548 E HA 0.461 4.809 4.350 -0.003 0.000 0.269 548 E C -0.620 175.668 176.600 -0.520 0.000 1.047 548 E CA -0.406 55.797 56.400 -0.328 0.000 0.874 548 E CB 0.809 30.407 29.700 -0.171 0.000 1.033 548 E HN 0.466 nan 8.360 nan 0.000 0.409 549 H N 1.547 120.555 119.070 -0.103 0.000 2.609 549 H HA 0.196 4.753 4.556 0.002 0.000 0.344 549 H C -1.122 174.112 175.328 -0.156 0.000 1.040 549 H CA -0.733 55.250 56.048 -0.108 0.000 1.216 549 H CB 1.342 31.047 29.762 -0.095 0.000 1.529 549 H HN 0.401 nan 8.280 nan 0.000 0.519 550 D N 3.716 124.106 120.400 -0.016 0.000 2.422 550 D HA 0.173 4.811 4.640 -0.003 0.000 0.227 550 D C 0.279 176.543 176.300 -0.059 0.000 1.190 550 D CA -0.176 53.783 54.000 -0.069 0.000 0.905 550 D CB 0.467 41.231 40.800 -0.061 0.000 1.034 550 D HN 0.232 nan 8.370 nan 0.000 0.507 551 L N 2.556 123.736 121.223 -0.072 0.000 2.395 551 L HA 0.347 4.686 4.340 -0.003 0.000 0.269 551 L C 0.676 177.516 176.870 -0.050 0.000 1.133 551 L CA -0.698 54.118 54.840 -0.039 0.000 0.812 551 L CB 0.869 42.961 42.059 0.055 0.000 1.125 551 L HN 0.192 nan 8.230 nan 0.000 0.452 552 I N 2.544 123.037 120.570 -0.128 0.000 2.441 552 I HA 0.085 4.254 4.170 -0.003 0.000 0.287 552 I C -0.111 175.842 176.117 -0.272 0.000 1.049 552 I CA -0.347 60.789 61.300 -0.273 0.000 1.381 552 I CB 1.415 39.122 38.000 -0.488 0.000 1.409 552 I HN 0.226 nan 8.210 nan 0.000 0.523 553 V N 7.809 127.570 119.914 -0.256 0.000 2.348 553 V HA 0.186 4.304 4.120 -0.003 0.000 0.270 553 V C -0.396 175.581 176.094 -0.195 0.000 1.037 553 V CA -0.425 61.780 62.300 -0.158 0.000 0.872 553 V CB 0.217 31.947 31.823 -0.156 0.000 1.002 553 V HN 0.364 nan 8.190 nan 0.000 0.464 554 Y N 3.955 124.294 120.300 0.064 0.000 2.320 554 Y HA 0.567 5.115 4.550 -0.003 0.000 0.324 554 Y C 0.568 176.500 175.900 0.053 0.000 1.190 554 Y CA -0.554 57.588 58.100 0.069 0.000 1.215 554 Y CB 1.343 39.859 38.460 0.094 0.000 1.221 554 Y HN 0.462 nan 8.280 nan 0.000 0.486 555 K N 1.839 122.386 120.400 0.244 0.000 2.422 555 K HA 0.926 5.244 4.320 -0.003 0.000 0.251 555 K C -1.280 175.408 176.600 0.146 0.000 0.933 555 K CA -0.958 55.431 56.287 0.170 0.000 0.798 555 K CB 2.554 35.151 32.500 0.160 0.000 1.238 555 K HN 0.743 nan 8.250 nan 0.000 0.428 556 A N 1.551 124.440 122.820 0.114 0.000 2.490 556 A HA 0.256 4.574 4.320 -0.003 0.000 0.292 556 A C -1.520 176.106 177.584 0.070 0.000 1.047 556 A CA -0.887 51.200 52.037 0.083 0.000 0.632 556 A CB 0.598 19.638 19.000 0.066 0.000 1.323 556 A HN 0.687 nan 8.150 nan 0.000 0.448 557 E N 0.482 120.713 120.200 0.052 0.000 2.415 557 E HA 0.313 4.662 4.350 -0.003 0.000 0.262 557 E C 1.590 178.212 176.600 0.037 0.000 1.038 557 E CA 0.342 56.768 56.400 0.044 0.000 0.921 557 E CB 0.894 30.612 29.700 0.030 0.000 0.950 557 E HN 0.950 nan 8.360 nan 0.000 0.438 558 A N 4.529 127.372 122.820 0.039 0.000 1.906 558 A HA -0.367 3.951 4.320 -0.003 0.000 0.222 558 A C 2.006 179.597 177.584 0.012 0.000 1.282 558 A CA 2.553 54.607 52.037 0.028 0.000 0.675 558 A CB -0.527 18.490 19.000 0.028 0.000 0.838 558 A HN 0.749 nan 8.150 nan 0.000 0.469 559 K N -0.580 119.824 120.400 0.006 0.000 2.026 559 K HA -0.191 4.127 4.320 -0.003 0.000 0.208 559 K C 2.234 178.827 176.600 -0.012 0.000 1.048 559 K CA 1.921 58.204 56.287 -0.006 0.000 0.929 559 K CB -0.213 32.282 32.500 -0.008 0.000 0.713 559 K HN 0.469 nan 8.250 nan 0.000 0.439 560 K N 0.330 120.726 120.400 -0.006 0.000 2.211 560 K HA -0.130 4.188 4.320 -0.003 0.000 0.203 560 K C 2.059 178.661 176.600 0.003 0.000 1.050 560 K CA 0.685 56.965 56.287 -0.012 0.000 0.945 560 K CB -0.018 32.479 32.500 -0.005 0.000 0.732 560 K HN 0.073 nan 8.250 nan 0.000 0.451 561 L N 1.775 123.009 121.223 0.017 0.000 2.046 561 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 561 L C 1.121 178.017 176.870 0.043 0.000 1.077 561 L CA 1.870 56.728 54.840 0.029 0.000 0.747 561 L CB -0.192 41.880 42.059 0.023 0.000 0.896 561 L HN 0.168 nan 8.230 nan 0.000 0.432 562 E N -1.159 119.050 120.200 0.014 0.000 2.445 562 E HA -0.038 4.310 4.350 -0.003 0.000 0.189 562 E C -0.218 176.373 176.600 -0.015 0.000 1.069 562 E CA -0.040 56.361 56.400 0.001 0.000 0.871 562 E CB -0.052 29.612 29.700 -0.060 0.000 0.991 562 E HN 0.350 nan 8.360 nan 0.000 0.481 563 D N 0.308 120.689 120.400 -0.031 0.000 2.411 563 D HA 0.175 4.813 4.640 -0.003 0.000 0.225 563 D C 0.875 176.886 176.300 -0.481 0.000 1.156 563 D CA -0.193 53.699 54.000 -0.180 0.000 0.874 563 D CB 0.955 41.669 40.800 -0.143 0.000 1.034 563 D HN 0.043 nan 8.370 nan 0.000 0.502 564 A N 3.758 126.163 122.820 -0.692 0.000 2.076 564 A HA -0.066 4.252 4.320 -0.003 0.000 0.220 564 A C 2.080 179.127 177.584 -0.895 0.000 1.160 564 A CA 1.550 52.798 52.037 -1.316 0.000 0.653 564 A CB -0.461 18.126 19.000 -0.689 0.000 0.801 564 A HN 0.634 nan 8.150 nan 0.000 0.455 565 A N -1.410 121.107 122.820 -0.505 0.000 2.172 565 A HA 0.065 4.383 4.320 -0.003 0.000 0.216 565 A C 2.074 179.463 177.584 -0.325 0.000 1.154 565 A CA 1.971 53.806 52.037 -0.336 0.000 0.701 565 A CB -0.501 18.372 19.000 -0.211 0.000 0.789 565 A HN 0.432 nan 8.150 nan 0.000 0.465 566 T N -1.626 112.687 114.554 -0.400 0.000 3.053 566 T HA 0.049 4.398 4.350 -0.003 0.000 0.236 566 T C 1.749 176.253 174.700 -0.326 0.000 0.996 566 T CA 1.103 63.030 62.100 -0.288 0.000 1.185 566 T CB -0.489 68.263 68.868 -0.194 0.000 0.892 566 T HN 0.721 nan 8.240 nan 0.000 0.432 567 Y N 1.582 121.631 120.300 -0.418 0.000 2.421 567 Y HA 0.267 4.815 4.550 -0.003 0.000 0.292 567 Y C 1.862 177.359 175.900 -0.672 0.000 1.136 567 Y CA 0.361 58.102 58.100 -0.599 0.000 1.255 567 Y CB -0.961 37.038 38.460 -0.769 0.000 0.991 567 Y HN 0.055 nan 8.280 nan 0.000 0.552 568 L N 0.096 120.900 121.223 -0.699 0.000 2.275 568 L HA -0.132 4.207 4.340 -0.003 0.000 0.215 568 L C 1.727 178.504 176.870 -0.156 0.000 1.119 568 L CA 1.123 55.696 54.840 -0.445 0.000 0.790 568 L CB -0.369 41.386 42.059 -0.507 0.000 0.919 568 L HN 0.222 nan 8.230 nan 0.000 0.443 569 S N -0.265 115.343 115.700 -0.154 0.000 2.671 569 S HA 0.220 4.689 4.470 -0.003 0.000 0.220 569 S C 0.179 174.776 174.600 -0.006 0.000 0.951 569 S CA 0.002 58.160 58.200 -0.069 0.000 0.932 569 S CB -0.004 63.151 63.200 -0.074 0.000 0.777 569 S HN 0.001 nan 8.310 nan 0.000 0.508 570 L N 2.404 123.661 121.223 0.056 0.000 2.333 570 L HA 0.546 4.885 4.340 -0.003 0.000 0.269 570 L C -2.260 174.767 176.870 0.262 0.000 1.010 570 L CA -2.414 52.508 54.840 0.136 0.000 0.818 570 L CB 0.556 42.635 42.059 0.033 0.000 1.306 570 L HN -0.142 nan 8.230 nan 0.000 0.430 571 P HA 0.084 nan 4.420 nan 0.000 0.269 571 P C -0.036 177.335 177.300 0.118 0.000 1.209 571 P CA -0.073 63.103 63.100 0.126 0.000 0.776 571 P CB 0.786 32.554 31.700 0.114 0.000 0.876 572 S N 0.168 115.776 115.700 -0.154 0.000 2.502 572 S HA 0.089 4.557 4.470 -0.003 0.000 0.215 572 S C 0.807 175.250 174.600 -0.262 0.000 1.009 572 S CA 0.204 58.110 58.200 -0.490 0.000 0.908 572 S CB -0.540 62.067 63.200 -0.989 0.000 0.801 572 S HN 0.665 nan 8.310 nan 0.000 0.505 573 T N -0.918 113.555 114.554 -0.134 0.000 2.924 573 T HA 0.533 4.881 4.350 -0.003 0.000 0.291 573 T C 0.243 174.916 174.700 -0.044 0.000 1.045 573 T CA -0.942 61.111 62.100 -0.078 0.000 1.015 573 T CB 1.930 70.782 68.868 -0.028 0.000 1.103 573 T HN -0.029 nan 8.240 nan 0.000 0.496 574 K N 0.359 120.733 120.400 -0.044 0.000 2.211 574 K HA 0.057 4.376 4.320 -0.003 0.000 0.203 574 K C 2.364 178.958 176.600 -0.009 0.000 1.050 574 K CA 1.027 57.293 56.287 -0.036 0.000 0.945 574 K CB -0.329 32.142 32.500 -0.048 0.000 0.732 574 K HN 0.693 nan 8.250 nan 0.000 0.451 575 A N 1.497 124.318 122.820 0.003 0.000 1.872 575 A HA -0.178 4.140 4.320 -0.003 0.000 0.214 575 A C 1.989 179.592 177.584 0.032 0.000 1.187 575 A CA 1.247 53.295 52.037 0.018 0.000 0.614 575 A CB -0.357 18.660 19.000 0.029 0.000 0.826 575 A HN 0.317 nan 8.150 nan 0.000 0.442 576 E N -0.766 119.456 120.200 0.036 0.000 2.267 576 E HA -0.184 4.164 4.350 -0.003 0.000 0.197 576 E C 1.703 178.340 176.600 0.061 0.000 0.998 576 E CA 1.041 57.475 56.400 0.058 0.000 0.830 576 E CB -0.102 29.620 29.700 0.037 0.000 0.751 576 E HN 0.477 nan 8.360 nan 0.000 0.491 577 L N 0.911 122.158 121.223 0.041 0.000 2.162 577 L HA -0.021 4.317 4.340 -0.003 0.000 0.205 577 L C 1.624 178.518 176.870 0.040 0.000 1.086 577 L CA 1.488 56.355 54.840 0.045 0.000 0.778 577 L CB -0.053 42.021 42.059 0.025 0.000 0.928 577 L HN 0.018 nan 8.230 nan 0.000 0.446 578 E N -0.097 120.121 120.200 0.030 0.000 2.273 578 E HA -0.191 4.157 4.350 -0.003 0.000 0.198 578 E C 0.471 177.091 176.600 0.033 0.000 1.002 578 E CA 0.692 57.107 56.400 0.025 0.000 0.828 578 E CB -0.077 29.634 29.700 0.019 0.000 0.747 578 E HN 0.643 nan 8.360 nan 0.000 0.491 589 M N 2.212 121.820 119.600 0.013 0.000 2.180 589 M HA 0.432 4.910 4.480 -0.003 0.000 0.358 589 M C 0.237 176.551 176.300 0.023 0.000 1.233 589 M CA 0.253 55.568 55.300 0.025 0.000 1.114 589 M CB 1.037 33.658 32.600 0.036 0.000 1.594 589 M HN 0.301 nan 8.290 nan 0.000 0.467 590 Q N 1.772 121.591 119.800 0.032 0.000 2.149 590 Q HA 0.287 4.625 4.340 -0.003 0.000 0.221 590 Q C -0.651 175.384 176.000 0.059 0.000 0.807 590 Q CA -0.305 55.518 55.803 0.033 0.000 1.000 590 Q CB 1.287 30.041 28.738 0.026 0.000 1.157 590 Q HN 0.662 nan 8.270 nan 0.000 0.487 591 S N 0.644 116.388 115.700 0.073 0.000 2.542 591 S HA 0.677 5.145 4.470 -0.003 0.000 0.276 591 S C -2.425 172.237 174.600 0.103 0.000 1.148 591 S CA -0.612 57.645 58.200 0.095 0.000 0.886 591 S CB 1.496 64.738 63.200 0.069 0.000 1.109 591 S HN 0.156 nan 8.310 nan 0.000 0.458 592 L N 3.582 124.881 121.223 0.127 0.000 2.565 592 L HA 0.718 5.056 4.340 -0.003 0.000 0.261 592 L C 0.554 177.469 176.870 0.075 0.000 0.932 592 L CA 1.166 56.072 54.840 0.110 0.000 0.878 592 L CB 1.337 43.492 42.059 0.159 0.000 1.333 592 L HN 1.231 nan 8.230 nan 0.000 0.409 593 G N 3.950 112.775 108.800 0.042 0.000 2.321 593 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.287 593 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.287 593 G C 0.881 175.784 174.900 0.005 0.000 1.018 593 G CA 1.643 46.750 45.100 0.011 0.000 0.855 593 G HN 2.476 nan 8.290 nan 0.000 0.507 594 S N -5.096 110.620 115.700 0.026 0.000 2.524 594 S HA -0.310 4.158 4.470 -0.003 0.000 0.254 594 S C 1.049 175.676 174.600 0.046 0.000 1.258 594 S CA 1.563 59.780 58.200 0.028 0.000 1.448 594 S CB -2.408 60.798 63.200 0.011 0.000 1.806 594 S HN 1.797 nan 8.310 nan 0.000 0.630 595 C N 2.883 122.218 119.300 0.057 0.000 2.466 595 C HA 0.716 5.174 4.460 -0.003 0.000 0.379 595 C C 1.092 176.196 174.990 0.190 0.000 1.251 595 C CA -0.078 59.004 59.018 0.108 0.000 2.263 595 C CB 0.719 28.483 27.740 0.039 0.000 2.511 595 C HN 0.630 nan 8.230 nan 0.000 0.573 596 T N 3.165 117.841 114.554 0.203 0.000 2.845 596 T HA 0.389 4.737 4.350 -0.003 0.000 0.288 596 T C -0.007 174.807 174.700 0.190 0.000 0.980 596 T CA 0.045 62.244 62.100 0.166 0.000 1.071 596 T CB 0.289 69.227 68.868 0.117 0.000 0.941 596 T HN 0.428 nan 8.240 nan 0.000 0.487 597 I N 3.285 123.916 120.570 0.102 0.000 2.282 597 I HA 0.186 4.354 4.170 -0.003 0.000 0.290 597 I C 1.003 177.098 176.117 -0.035 0.000 1.090 597 I CA -0.390 60.891 61.300 -0.032 0.000 1.231 597 I CB 0.690 38.669 38.000 -0.035 0.000 1.434 597 I HN 0.567 nan 8.210 nan 0.000 0.487 598 S N 5.108 120.785 115.700 -0.039 0.000 2.580 598 S HA 0.023 4.491 4.470 -0.003 0.000 0.266 598 S C 1.304 175.875 174.600 -0.049 0.000 1.354 598 S CA -0.144 58.047 58.200 -0.014 0.000 1.008 598 S CB 0.688 63.901 63.200 0.021 0.000 0.898 598 S HN 0.785 nan 8.310 nan 0.000 0.555 599 K N 1.081 121.461 120.400 -0.033 0.000 2.444 599 K HA 0.174 4.492 4.320 -0.003 0.000 0.193 599 K C -0.367 176.181 176.600 -0.086 0.000 1.024 599 K CA -0.092 56.163 56.287 -0.053 0.000 1.077 599 K CB -0.123 32.355 32.500 -0.036 0.000 0.833 599 K HN 0.408 nan 8.250 nan 0.000 0.517 600 D N 1.497 121.843 120.400 -0.089 0.000 2.361 600 D HA 0.134 4.772 4.640 -0.003 0.000 0.239 600 D C -0.441 175.705 176.300 -0.257 0.000 1.200 600 D CA 0.140 54.023 54.000 -0.194 0.000 0.915 600 D CB 1.361 42.089 40.800 -0.120 0.000 1.170 600 D HN 0.041 nan 8.370 nan 0.000 0.444 601 S N -0.145 115.321 115.700 -0.391 0.000 2.568 601 S HA 0.683 5.151 4.470 -0.003 0.000 0.293 601 S C -1.144 173.328 174.600 -0.212 0.000 1.089 601 S CA -0.696 57.350 58.200 -0.257 0.000 0.945 601 S CB 1.550 64.629 63.200 -0.201 0.000 1.077 601 S HN 0.371 nan 8.310 nan 0.000 0.485 602 F N 2.324 122.136 119.950 -0.230 0.000 2.604 602 F HA 0.497 5.025 4.527 0.001 0.000 0.316 602 F C -1.048 174.709 175.800 -0.072 0.000 1.136 602 F CA -0.354 57.593 58.000 -0.089 0.000 0.989 602 F CB 1.528 40.519 39.000 -0.016 0.000 1.258 602 F HN 0.574 nan 8.300 nan 0.000 0.451 603 Q N 7.450 126.858 119.800 -0.653 0.000 2.337 603 Q HA 0.760 5.098 4.340 -0.003 0.000 0.270 603 Q C -1.439 174.119 176.000 -0.736 0.000 1.043 603 Q CA -0.808 54.651 55.803 -0.573 0.000 0.794 603 Q CB 2.361 30.922 28.738 -0.295 0.000 1.281 603 Q HN 0.814 nan 8.270 nan 0.000 0.446 604 I N -1.213 119.027 120.570 -0.549 0.000 3.170 604 I HA 0.819 4.987 4.170 -0.003 0.000 0.312 604 I C -0.940 175.099 176.117 -0.129 0.000 1.085 604 I CA -0.937 60.143 61.300 -0.366 0.000 0.999 604 I CB 2.437 40.221 38.000 -0.360 0.000 1.233 604 I HN 0.480 nan 8.210 nan 0.000 0.467 605 S N 0.641 116.326 115.700 -0.025 0.000 2.547 605 S HA 0.759 5.227 4.470 -0.003 0.000 0.281 605 S C -0.638 174.026 174.600 0.106 0.000 1.118 605 S CA -0.237 57.972 58.200 0.015 0.000 0.947 605 S CB 1.624 64.830 63.200 0.010 0.000 1.053 605 S HN 0.979 nan 8.310 nan 0.000 0.482 606 T N 1.655 116.289 114.554 0.134 0.000 2.930 606 T HA 0.772 5.120 4.350 -0.003 0.000 0.290 606 T C -0.813 173.977 174.700 0.150 0.000 1.052 606 T CA -0.856 61.350 62.100 0.176 0.000 1.017 606 T CB 1.504 70.514 68.868 0.238 0.000 1.137 606 T HN 0.616 nan 8.240 nan 0.000 0.511 607 L N 1.757 123.084 121.223 0.174 0.000 2.595 607 L HA 0.424 4.762 4.340 -0.003 0.000 0.259 607 L C -1.310 175.664 176.870 0.174 0.000 1.033 607 L CA -0.785 54.159 54.840 0.173 0.000 0.901 607 L CB 1.331 43.515 42.059 0.209 0.000 1.151 607 L HN 0.619 nan 8.230 nan 0.000 0.453 608 V N 3.121 123.109 119.914 0.123 0.000 2.370 608 V HA 0.032 4.150 4.120 -0.003 0.000 0.257 608 V C 0.528 176.673 176.094 0.086 0.000 1.064 608 V CA -0.142 62.213 62.300 0.091 0.000 0.975 608 V CB 0.666 32.535 31.823 0.077 0.000 1.067 608 V HN 0.764 nan 8.190 nan 0.000 0.485 609 C N 4.984 124.338 119.300 0.090 0.000 2.551 609 C HA 0.086 4.545 4.460 -0.003 0.000 0.378 609 C C 1.433 176.451 174.990 0.047 0.000 1.101 609 C CA -0.452 58.616 59.018 0.084 0.000 1.360 609 C CB -1.786 26.019 27.740 0.109 0.000 1.895 609 C HN 0.862 nan 8.230 nan 0.000 0.540 610 S N 3.351 119.078 115.700 0.045 0.000 2.519 610 S HA 0.112 4.580 4.470 -0.003 0.000 0.310 610 S C 0.728 175.343 174.600 0.026 0.000 1.201 610 S CA 0.332 58.551 58.200 0.033 0.000 1.179 610 S CB -0.015 63.205 63.200 0.034 0.000 1.104 610 S HN 0.827 nan 8.310 nan 0.000 0.527 611 T N 0.000 114.565 114.554 0.018 0.000 3.816 611 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 611 T CA 0.000 62.107 62.100 0.012 0.000 1.349 611 T CB 0.000 68.871 68.868 0.005 0.000 0.612 611 T HN 0.000 nan 8.240 nan 0.000 0.658