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 2wd5_1_B DATA FIRST_RESID 492 DATA SEQUENCE KQQLLRAATG KAILNGIDSI NKVLEHFRRK GINQHVQNGY HGIVMNNFEC DATA SEQUENCE EPAFYTCVEV TAGNRLFYHI VDSDEVSTKI LMEFNKMNLP GEVTFLPLNK DATA SEQUENCE LDVRDTAYPE TNDAIPMISK LRYNPRFDKA FKHVFGKTLI CRSMEVSTQL DATA SEQUENCE ARAFTMDCIT LEGDQVSHRG ALTGGYYDTX XXRLELQKDV RKAE 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 492 K HA 0.000 nan 4.320 nan 0.000 0.191 492 K C 0.000 176.610 176.600 0.017 0.000 0.988 492 K CA 0.000 56.296 56.287 0.015 0.000 0.838 492 K CB 0.000 32.509 32.500 0.015 0.000 1.064 493 Q N 1.149 120.961 119.800 0.020 0.000 2.224 493 Q HA -0.095 4.269 4.340 0.040 0.000 0.203 493 Q C 1.682 177.698 176.000 0.026 0.000 0.970 493 Q CA 1.345 57.163 55.803 0.024 0.000 0.865 493 Q CB 0.109 28.864 28.738 0.028 0.000 0.922 493 Q HN 0.279 nan 8.270 nan 0.000 0.445 494 Q N 0.520 120.334 119.800 0.023 0.000 2.437 494 Q HA -0.088 4.275 4.340 0.040 0.000 0.210 494 Q C 1.721 177.735 176.000 0.023 0.000 0.972 494 Q CA 0.333 56.149 55.803 0.023 0.000 0.903 494 Q CB 0.109 28.858 28.738 0.018 0.000 0.967 494 Q HN 0.428 nan 8.270 nan 0.000 0.486 495 L N -0.058 121.178 121.223 0.022 0.000 2.141 495 L HA -0.188 4.175 4.340 0.040 0.000 0.209 495 L C 2.278 179.163 176.870 0.025 0.000 1.094 495 L CA 0.706 55.559 54.840 0.021 0.000 0.763 495 L CB -0.379 41.690 42.059 0.017 0.000 0.908 495 L HN 0.330 nan 8.230 nan 0.000 0.437 496 L N 0.034 121.274 121.223 0.029 0.000 2.007 496 L HA -0.160 4.203 4.340 0.040 0.000 0.205 496 L C 2.938 179.839 176.870 0.051 0.000 1.073 496 L CA 1.332 56.195 54.840 0.038 0.000 0.744 496 L CB -0.218 41.866 42.059 0.042 0.000 0.898 496 L HN 0.236 nan 8.230 nan 0.000 0.435 497 R N 0.140 120.668 120.500 0.048 0.000 2.133 497 R HA -0.210 4.154 4.340 0.040 0.000 0.247 497 R C 2.196 178.515 176.300 0.031 0.000 1.151 497 R CA 1.440 57.565 56.100 0.043 0.000 0.971 497 R CB -0.725 29.595 30.300 0.033 0.000 0.866 497 R HN 0.459 nan 8.270 nan 0.000 0.447 498 A N 1.413 124.250 122.820 0.029 0.000 2.019 498 A HA -0.049 4.295 4.320 0.040 0.000 0.219 498 A C 2.203 179.804 177.584 0.030 0.000 1.164 498 A CA 1.570 53.621 52.037 0.024 0.000 0.644 498 A CB -0.383 18.631 19.000 0.022 0.000 0.805 498 A HN 0.407 nan 8.150 nan 0.000 0.449 499 A N -1.611 121.233 122.820 0.041 0.000 2.251 499 A HA 0.270 4.614 4.320 0.040 0.000 0.209 499 A C 1.716 179.339 177.584 0.065 0.000 1.187 499 A CA 1.327 53.395 52.037 0.051 0.000 0.823 499 A CB -0.382 18.651 19.000 0.054 0.000 0.846 499 A HN 0.354 nan 8.150 nan 0.000 0.486 500 T N -0.913 113.669 114.554 0.047 0.000 2.978 500 T HA 0.445 4.818 4.350 0.040 0.000 0.248 500 T C 0.896 175.573 174.700 -0.037 0.000 1.018 500 T CA 0.748 62.863 62.100 0.025 0.000 1.026 500 T CB 0.252 69.132 68.868 0.020 0.000 1.032 500 T HN 1.477 nan 8.240 nan 0.000 0.485 501 G N 1.914 110.701 108.800 -0.022 0.000 2.862 501 G HA2 -0.191 3.793 3.960 0.040 0.000 0.686 501 G HA3 -0.191 3.793 3.960 0.040 0.000 0.686 501 G C 0.277 175.148 174.900 -0.048 0.000 1.134 501 G CA -0.068 45.014 45.100 -0.030 0.000 0.791 501 G HN 0.222 nan 8.290 nan 0.000 0.592 502 K N 1.176 121.557 120.400 -0.032 0.000 2.160 502 K HA -0.064 4.280 4.320 0.040 0.000 0.206 502 K C 2.966 179.540 176.600 -0.043 0.000 1.047 502 K CA 2.361 58.629 56.287 -0.032 0.000 0.930 502 K CB -0.245 32.243 32.500 -0.020 0.000 0.720 502 K HN 0.993 nan 8.250 nan 0.000 0.450 503 A N 1.259 124.051 122.820 -0.046 0.000 1.873 503 A HA -0.196 4.148 4.320 0.040 0.000 0.218 503 A C 1.983 179.520 177.584 -0.078 0.000 1.193 503 A CA 1.516 53.524 52.037 -0.048 0.000 0.629 503 A CB -0.440 18.535 19.000 -0.042 0.000 0.826 503 A HN 0.243 nan 8.150 nan 0.000 0.447 504 I N -0.542 119.938 120.570 -0.149 0.000 2.500 504 I HA -0.086 4.108 4.170 0.040 0.000 0.252 504 I C 2.406 178.383 176.117 -0.233 0.000 1.142 504 I CA 0.839 61.971 61.300 -0.279 0.000 1.451 504 I CB -1.019 36.639 38.000 -0.570 0.000 1.093 504 I HN 0.292 nan 8.210 nan 0.000 0.430 505 L N 0.634 121.766 121.223 -0.152 0.000 2.027 505 L HA -0.218 4.145 4.340 0.040 0.000 0.206 505 L C 2.171 179.026 176.870 -0.025 0.000 1.074 505 L CA 1.193 55.987 54.840 -0.076 0.000 0.745 505 L CB -0.706 41.326 42.059 -0.045 0.000 0.898 505 L HN 0.244 nan 8.230 nan 0.000 0.433 506 N N 0.457 119.145 118.700 -0.021 0.000 2.258 506 N HA -0.160 4.603 4.740 0.040 0.000 0.187 506 N C 1.717 177.256 175.510 0.048 0.000 1.012 506 N CA 1.492 54.542 53.050 0.000 0.000 0.870 506 N CB -0.600 37.884 38.487 -0.006 0.000 0.977 506 N HN 0.399 nan 8.380 nan 0.000 0.434 507 G N -0.152 108.687 108.800 0.066 0.000 2.511 507 G HA2 0.002 3.985 3.960 0.040 0.000 0.217 507 G HA3 0.002 3.985 3.960 0.040 0.000 0.217 507 G C 1.566 176.571 174.900 0.174 0.000 1.133 507 G CA 0.042 45.234 45.100 0.155 0.000 0.792 507 G HN 0.256 nan 8.290 nan 0.000 0.539 508 I N 0.534 121.177 120.570 0.122 0.000 2.364 508 I HA 0.012 4.206 4.170 0.040 0.000 0.241 508 I C 2.102 178.279 176.117 0.099 0.000 1.082 508 I CA 0.549 61.945 61.300 0.159 0.000 1.401 508 I CB -0.140 37.950 38.000 0.150 0.000 1.126 508 I HN -0.068 nan 8.210 nan 0.000 0.429 509 D N 1.008 121.442 120.400 0.056 0.000 2.170 509 D HA -0.190 4.473 4.640 0.040 0.000 0.193 509 D C 2.324 178.620 176.300 -0.007 0.000 1.004 509 D CA 1.611 55.622 54.000 0.018 0.000 0.860 509 D CB -0.226 40.573 40.800 -0.002 0.000 0.931 509 D HN 0.146 nan 8.370 nan 0.000 0.448 510 S N -0.282 115.419 115.700 0.001 0.000 2.371 510 S HA -0.004 4.489 4.470 0.040 0.000 0.224 510 S C 1.832 176.440 174.600 0.015 0.000 1.029 510 S CA -0.055 58.101 58.200 -0.072 0.000 0.978 510 S CB 0.051 63.139 63.200 -0.187 0.000 0.833 510 S HN 0.240 nan 8.310 nan 0.000 0.466 511 I N 2.289 122.949 120.570 0.150 0.000 2.756 511 I HA -0.094 4.100 4.170 0.040 0.000 0.262 511 I C 1.361 177.453 176.117 -0.041 0.000 1.225 511 I CA 1.086 62.449 61.300 0.105 0.000 1.472 511 I CB -0.782 37.205 38.000 -0.021 0.000 1.094 511 I HN 0.342 nan 8.210 nan 0.000 0.454 512 N N 0.141 118.823 118.700 -0.030 0.000 2.336 512 N HA -0.098 4.666 4.740 0.040 0.000 0.177 512 N C 1.592 177.057 175.510 -0.075 0.000 1.018 512 N CA 0.456 53.472 53.050 -0.057 0.000 0.878 512 N CB 0.285 38.769 38.487 -0.004 0.000 0.997 512 N HN 0.233 nan 8.380 nan 0.000 0.433 513 K N 0.589 120.940 120.400 -0.082 0.000 2.097 513 K HA -0.047 4.297 4.320 0.040 0.000 0.206 513 K C 1.852 178.360 176.600 -0.153 0.000 1.049 513 K CA 0.789 57.011 56.287 -0.108 0.000 0.933 513 K CB 0.000 32.421 32.500 -0.131 0.000 0.717 513 K HN -0.014 nan 8.250 nan 0.000 0.442 514 V N 1.738 121.538 119.914 -0.190 0.000 2.407 514 V HA -0.226 3.917 4.120 0.040 0.000 0.248 514 V C 2.143 178.006 176.094 -0.386 0.000 1.055 514 V CA 1.534 63.643 62.300 -0.318 0.000 1.049 514 V CB -0.415 31.284 31.823 -0.207 0.000 0.662 514 V HN 0.285 nan 8.190 nan 0.000 0.455 515 L N -0.188 120.918 121.223 -0.194 0.000 2.056 515 L HA -0.123 4.240 4.340 0.040 0.000 0.207 515 L C 2.733 179.571 176.870 -0.053 0.000 1.078 515 L CA 1.331 56.108 54.840 -0.104 0.000 0.749 515 L CB -0.591 41.375 42.059 -0.156 0.000 0.901 515 L HN 0.363 nan 8.230 nan 0.000 0.433 516 E N -0.948 119.215 120.200 -0.063 0.000 2.152 516 E HA -0.232 4.142 4.350 0.040 0.000 0.192 516 E C 1.892 178.477 176.600 -0.025 0.000 0.983 516 E CA 1.019 57.403 56.400 -0.026 0.000 0.818 516 E CB -0.457 29.230 29.700 -0.020 0.000 0.758 516 E HN 0.562 nan 8.360 nan 0.000 0.467 517 H N 0.599 119.553 119.070 -0.192 0.000 2.321 517 H HA -0.065 4.514 4.556 0.039 0.000 0.300 517 H C 1.825 177.085 175.328 -0.114 0.000 1.087 517 H CA 1.674 57.597 56.048 -0.209 0.000 1.319 517 H CB -0.536 29.017 29.762 -0.348 0.000 1.379 517 H HN 0.099 nan 8.280 nan 0.000 0.501 518 F N 0.004 119.874 119.950 -0.134 0.000 2.202 518 F HA -0.169 4.381 4.527 0.039 0.000 0.301 518 F C 2.968 178.680 175.800 -0.146 0.000 1.082 518 F CA 0.975 58.868 58.000 -0.178 0.000 1.313 518 F CB -0.157 38.786 39.000 -0.095 0.000 1.024 518 F HN 0.126 nan 8.300 nan 0.000 0.495 519 R N 0.302 120.843 120.500 0.068 0.000 2.057 519 R HA -0.142 4.222 4.340 0.040 0.000 0.229 519 R C 2.376 178.673 176.300 -0.005 0.000 1.136 519 R CA 1.134 57.253 56.100 0.032 0.000 0.952 519 R CB -0.215 30.102 30.300 0.028 0.000 0.848 519 R HN -0.040 nan 8.270 nan 0.000 0.430 520 R N 1.046 121.529 120.500 -0.029 0.000 2.105 520 R HA -0.111 4.252 4.340 0.040 0.000 0.239 520 R C 1.534 177.803 176.300 -0.050 0.000 1.135 520 R CA 1.708 57.789 56.100 -0.032 0.000 0.967 520 R CB -0.096 30.191 30.300 -0.022 0.000 0.861 520 R HN -0.056 nan 8.270 nan 0.000 0.442 521 K N -1.105 119.234 120.400 -0.103 0.000 2.418 521 K HA 0.233 4.577 4.320 0.040 0.000 0.195 521 K C 0.452 177.027 176.600 -0.041 0.000 1.035 521 K CA 0.795 57.025 56.287 -0.095 0.000 1.003 521 K CB 0.139 32.525 32.500 -0.189 0.000 0.793 521 K HN 0.360 nan 8.250 nan 0.000 0.494 522 G N 1.989 110.776 108.800 -0.021 0.000 2.323 522 G HA2 -0.232 3.752 3.960 0.040 0.000 0.292 522 G HA3 -0.232 3.752 3.960 0.040 0.000 0.292 522 G C 0.097 174.995 174.900 -0.003 0.000 1.040 522 G CA 0.752 45.849 45.100 -0.004 0.000 0.942 522 G HN 0.333 nan 8.290 nan 0.000 0.506 523 I N -3.718 116.854 120.570 0.002 0.000 3.067 523 I HA 0.694 4.888 4.170 0.040 0.000 0.312 523 I C 0.021 176.087 176.117 -0.086 0.000 1.073 523 I CA -1.006 60.283 61.300 -0.019 0.000 1.016 523 I CB 1.514 39.511 38.000 -0.005 0.000 1.227 523 I HN 0.118 nan 8.210 nan 0.000 0.456 524 N N 3.321 121.936 118.700 -0.142 0.000 2.573 524 N HA -0.172 4.592 4.740 0.040 0.000 0.280 524 N C 0.504 175.871 175.510 -0.237 0.000 1.187 524 N CA 0.752 53.642 53.050 -0.268 0.000 0.717 524 N CB -0.457 37.520 38.487 -0.849 0.000 0.899 524 N HN 0.714 nan 8.380 nan 0.000 0.546 525 Q N 0.051 119.829 119.800 -0.036 0.000 2.089 525 Q HA -0.126 4.238 4.340 0.040 0.000 0.195 525 Q C 1.757 177.719 176.000 -0.063 0.000 0.963 525 Q CA 1.437 57.223 55.803 -0.029 0.000 0.834 525 Q CB -0.118 28.639 28.738 0.032 0.000 0.906 525 Q HN 0.901 nan 8.270 nan 0.000 0.452 526 H N -0.625 118.406 119.070 -0.065 0.000 2.437 526 H HA -0.160 4.420 4.556 0.039 0.000 0.296 526 H C 1.800 177.096 175.328 -0.053 0.000 1.121 526 H CA 1.454 57.471 56.048 -0.051 0.000 1.255 526 H CB -0.617 29.104 29.762 -0.069 0.000 1.366 526 H HN -0.034 nan 8.280 nan 0.000 0.512 527 V N 0.864 120.315 119.914 -0.772 0.000 2.244 527 V HA -0.239 3.904 4.120 0.040 0.000 0.244 527 V C 2.656 178.650 176.094 -0.166 0.000 1.042 527 V CA 2.117 64.108 62.300 -0.514 0.000 1.006 527 V CB -0.486 30.973 31.823 -0.607 0.000 0.641 527 V HN 0.480 nan 8.190 nan 0.000 0.446 528 Q N -0.130 119.609 119.800 -0.102 0.000 2.291 528 Q HA -0.120 4.244 4.340 0.040 0.000 0.205 528 Q C 1.812 177.855 176.000 0.072 0.000 0.970 528 Q CA 1.213 57.029 55.803 0.021 0.000 0.876 528 Q CB -0.398 28.360 28.738 0.033 0.000 0.935 528 Q HN 0.741 nan 8.270 nan 0.000 0.455 529 N N -1.149 117.577 118.700 0.043 0.000 2.398 529 N HA 0.019 4.783 4.740 0.040 0.000 0.188 529 N C 0.940 176.524 175.510 0.124 0.000 1.122 529 N CA 0.304 53.411 53.050 0.094 0.000 0.866 529 N CB 0.473 39.008 38.487 0.082 0.000 0.970 529 N HN 0.082 nan 8.380 nan 0.000 0.462 530 G N -0.431 108.396 108.800 0.046 0.000 4.110 530 G HA2 0.027 4.011 3.960 0.040 0.000 0.292 530 G HA3 0.027 4.011 3.960 0.040 0.000 0.292 530 G C -1.033 173.678 174.900 -0.316 0.000 1.020 530 G CA -0.235 44.821 45.100 -0.074 0.000 0.808 530 G HN 0.192 nan 8.290 nan 0.000 0.474 531 Y N 0.430 120.570 120.300 -0.266 0.000 2.331 531 Y HA 0.540 5.114 4.550 0.040 0.000 0.338 531 Y C 0.586 176.441 175.900 -0.074 0.000 0.992 531 Y CA -0.804 57.165 58.100 -0.219 0.000 1.121 531 Y CB 1.061 39.497 38.460 -0.040 0.000 1.184 531 Y HN 0.253 nan 8.280 nan 0.000 0.469 532 H N 3.935 122.712 119.070 -0.489 0.000 2.674 532 H HA 0.432 5.011 4.556 0.039 0.000 0.274 532 H C 0.779 175.875 175.328 -0.387 0.000 1.121 532 H CA -0.174 55.694 56.048 -0.301 0.000 1.132 532 H CB 0.629 30.213 29.762 -0.296 0.000 1.606 532 H HN 0.976 nan 8.280 nan 0.000 0.558 533 G N 1.624 110.014 108.800 -0.684 0.000 2.710 533 G HA2 -0.214 3.770 3.960 0.040 0.000 0.668 533 G HA3 -0.214 3.770 3.960 0.040 0.000 0.668 533 G C -0.172 174.613 174.900 -0.192 0.000 1.320 533 G CA -0.449 44.487 45.100 -0.273 0.000 0.860 533 G HN 0.334 nan 8.290 nan 0.000 0.538 534 I N -1.500 119.057 120.570 -0.022 0.000 2.970 534 I HA 0.594 4.788 4.170 0.040 0.000 0.310 534 I C 1.742 177.810 176.117 -0.081 0.000 1.010 534 I CA -0.987 60.257 61.300 -0.093 0.000 1.228 534 I CB 0.799 38.763 38.000 -0.058 0.000 1.433 534 I HN 0.441 nan 8.210 nan 0.000 0.573 535 V N 2.822 122.649 119.914 -0.145 0.000 2.324 535 V HA -0.294 3.850 4.120 0.040 0.000 0.250 535 V C 2.364 178.570 176.094 0.187 0.000 1.060 535 V CA 2.607 64.840 62.300 -0.111 0.000 1.042 535 V CB -0.603 31.060 31.823 -0.265 0.000 0.650 535 V HN 0.882 nan 8.190 nan 0.000 0.450 536 M N -0.344 119.275 119.600 0.032 0.000 2.374 536 M HA -0.106 4.398 4.480 0.040 0.000 0.264 536 M C 1.276 177.578 176.300 0.004 0.000 1.067 536 M CA 1.527 56.856 55.300 0.049 0.000 1.103 536 M CB -0.297 32.165 32.600 -0.230 0.000 1.402 536 M HN 0.442 nan 8.290 nan 0.000 0.444 537 N N -0.079 118.659 118.700 0.063 0.000 2.251 537 N HA 0.072 4.835 4.740 0.040 0.000 0.217 537 N C -0.047 175.550 175.510 0.146 0.000 1.124 537 N CA -0.226 52.861 53.050 0.062 0.000 0.843 537 N CB 0.373 38.906 38.487 0.075 0.000 1.024 537 N HN 0.238 nan 8.380 nan 0.000 0.501 538 N N 0.328 119.202 118.700 0.291 0.000 2.240 538 N HA 0.108 4.872 4.740 0.040 0.000 0.240 538 N C -1.282 174.562 175.510 0.556 0.000 1.277 538 N CA 0.034 53.354 53.050 0.450 0.000 0.873 538 N CB 0.885 39.694 38.487 0.537 0.000 1.222 538 N HN 0.181 nan 8.380 nan 0.000 0.507 539 F N -0.476 119.609 119.950 0.225 0.000 2.668 539 F HA 0.604 5.157 4.527 0.043 0.000 0.309 539 F C -1.363 174.462 175.800 0.042 0.000 1.117 539 F CA -0.880 57.146 58.000 0.044 0.000 0.951 539 F CB 1.279 40.215 39.000 -0.106 0.000 1.323 539 F HN -0.313 nan 8.300 nan 0.000 0.451 540 E N 1.724 121.901 120.200 -0.038 0.000 2.256 540 E HA 0.630 5.003 4.350 0.040 0.000 0.267 540 E C -1.413 175.244 176.600 0.096 0.000 0.892 540 E CA -1.040 55.293 56.400 -0.111 0.000 0.775 540 E CB 2.582 32.250 29.700 -0.054 0.000 1.207 540 E HN 0.996 nan 8.360 nan 0.000 0.420 541 C N 0.243 119.619 119.300 0.127 0.000 3.241 541 C HA 0.584 5.068 4.460 0.040 0.000 0.312 541 C C -0.406 174.682 174.990 0.163 0.000 1.350 541 C CA -0.927 58.220 59.018 0.215 0.000 1.415 541 C CB 1.202 29.148 27.740 0.343 0.000 1.770 541 C HN 0.830 nan 8.230 nan 0.000 0.466 542 E N 1.742 122.033 120.200 0.152 0.000 2.354 542 E HA 0.374 4.748 4.350 0.040 0.000 0.269 542 E C -1.771 174.564 176.600 -0.441 0.000 1.036 542 E CA -1.448 54.906 56.400 -0.076 0.000 0.876 542 E CB 1.116 30.812 29.700 -0.008 0.000 1.009 542 E HN 0.537 nan 8.360 nan 0.000 0.416 543 P HA -0.188 nan 4.420 nan 0.000 0.222 543 P C 0.285 177.078 177.300 -0.843 0.000 1.142 543 P CA 1.232 63.523 63.100 -1.350 0.000 0.788 543 P CB 0.207 31.470 31.700 -0.729 0.000 0.767 544 A N -1.682 120.673 122.820 -0.776 0.000 2.066 544 A HA -0.063 4.281 4.320 0.040 0.000 0.218 544 A C 1.382 178.559 177.584 -0.678 0.000 1.157 544 A CA 0.978 52.554 52.037 -0.767 0.000 0.670 544 A CB -1.338 17.076 19.000 -0.977 0.000 0.804 544 A HN 0.216 nan 8.150 nan 0.000 0.453 545 F N -2.987 116.869 119.950 -0.156 0.000 2.653 545 F HA 0.221 4.772 4.527 0.041 0.000 0.304 545 F C 1.391 177.249 175.800 0.097 0.000 1.092 545 F CA -0.626 57.352 58.000 -0.036 0.000 1.279 545 F CB 0.101 39.084 39.000 -0.029 0.000 1.044 545 F HN 0.096 nan 8.300 nan 0.000 0.564 546 Y N 0.994 121.341 120.300 0.079 0.000 2.165 546 Y HA -0.228 4.345 4.550 0.039 0.000 0.286 546 Y C 2.553 178.478 175.900 0.043 0.000 1.155 546 Y CA 1.204 59.341 58.100 0.063 0.000 1.164 546 Y CB -1.363 37.104 38.460 0.010 0.000 0.978 546 Y HN 0.031 nan 8.280 nan 0.000 0.513 547 T N -0.436 114.216 114.554 0.164 0.000 2.732 547 T HA -0.172 4.202 4.350 0.040 0.000 0.261 547 T C 2.137 176.822 174.700 -0.024 0.000 1.040 547 T CA 1.864 63.973 62.100 0.015 0.000 1.145 547 T CB -0.755 68.077 68.868 -0.061 0.000 0.866 547 T HN 0.637 nan 8.240 nan 0.000 0.427 548 C N 1.030 120.352 119.300 0.036 0.000 2.450 548 C HA 0.132 4.616 4.460 0.040 0.000 0.279 548 C C 2.597 177.639 174.990 0.087 0.000 1.335 548 C CA -0.287 58.751 59.018 0.032 0.000 1.749 548 C CB -1.482 26.299 27.740 0.067 0.000 1.963 548 C HN 0.266 nan 8.230 nan 0.000 0.501 549 V N 1.615 121.622 119.914 0.155 0.000 2.307 549 V HA -0.213 3.931 4.120 0.040 0.000 0.245 549 V C 2.873 179.100 176.094 0.220 0.000 1.045 549 V CA 2.506 64.927 62.300 0.202 0.000 1.024 549 V CB -0.909 31.047 31.823 0.221 0.000 0.651 549 V HN 0.685 nan 8.190 nan 0.000 0.449 550 E N 0.398 120.697 120.200 0.164 0.000 2.058 550 E HA -0.229 4.145 4.350 0.040 0.000 0.194 550 E C 2.192 178.824 176.600 0.054 0.000 0.997 550 E CA 2.150 58.613 56.400 0.105 0.000 0.801 550 E CB -0.147 29.592 29.700 0.066 0.000 0.746 550 E HN 0.504 nan 8.360 nan 0.000 0.450 551 V N -1.050 118.865 119.914 0.001 0.000 2.591 551 V HA -0.121 4.022 4.120 0.040 0.000 0.249 551 V C 2.146 178.244 176.094 0.008 0.000 1.053 551 V CA 2.118 64.409 62.300 -0.015 0.000 1.068 551 V CB -0.778 30.958 31.823 -0.145 0.000 0.689 551 V HN 0.243 nan 8.190 nan 0.000 0.462 552 T N 0.894 115.461 114.554 0.023 0.000 2.778 552 T HA -0.105 4.268 4.350 0.040 0.000 0.269 552 T C 1.758 176.419 174.700 -0.065 0.000 1.050 552 T CA 2.306 64.415 62.100 0.015 0.000 1.137 552 T CB -0.393 68.527 68.868 0.086 0.000 0.860 552 T HN 0.830 nan 8.240 nan 0.000 0.468 553 A N -0.587 122.192 122.820 -0.068 0.000 2.167 553 A HA 0.584 4.928 4.320 0.040 0.000 0.208 553 A C 1.872 179.359 177.584 -0.161 0.000 1.198 553 A CA 1.057 52.967 52.037 -0.213 0.000 0.863 553 A CB -0.600 18.267 19.000 -0.221 0.000 0.904 553 A HN 0.583 nan 8.150 nan 0.000 0.484 554 G N 1.070 109.841 108.800 -0.049 0.000 2.704 554 G HA2 -0.447 3.537 3.960 0.040 0.000 0.344 554 G HA3 -0.447 3.537 3.960 0.040 0.000 0.344 554 G C 0.719 175.633 174.900 0.022 0.000 1.200 554 G CA 0.986 46.090 45.100 0.006 0.000 0.962 554 G HN 0.484 nan 8.290 nan 0.000 0.552 555 N N 1.038 119.750 118.700 0.020 0.000 2.236 555 N HA 0.121 4.884 4.740 0.040 0.000 0.196 555 N C 1.979 177.418 175.510 -0.118 0.000 1.114 555 N CA 0.304 53.445 53.050 0.153 0.000 0.859 555 N CB 0.108 38.697 38.487 0.170 0.000 0.982 555 N HN 0.534 nan 8.380 nan 0.000 0.493 556 R N 0.173 120.364 120.500 -0.516 0.000 2.377 556 R HA -0.008 4.355 4.340 0.040 0.000 0.207 556 R C 0.897 176.738 176.300 -0.764 0.000 1.075 556 R CA 0.289 55.617 56.100 -1.286 0.000 1.035 556 R CB -0.130 29.535 30.300 -1.059 0.000 0.857 556 R HN 0.089 nan 8.270 nan 0.000 0.475 557 L N -0.503 120.452 121.223 -0.446 0.000 2.376 557 L HA -0.015 4.348 4.340 0.040 0.000 0.219 557 L C 0.863 177.336 176.870 -0.661 0.000 1.133 557 L CA 1.530 56.074 54.840 -0.493 0.000 0.816 557 L CB -0.080 41.633 42.059 -0.577 0.000 0.933 557 L HN 0.033 nan 8.230 nan 0.000 0.449 558 F N -3.230 116.609 119.950 -0.186 0.000 2.688 558 F HA 0.225 4.775 4.527 0.039 0.000 0.310 558 F C 0.339 175.972 175.800 -0.278 0.000 1.098 558 F CA -1.011 56.876 58.000 -0.188 0.000 1.228 558 F CB -0.264 38.664 39.000 -0.119 0.000 1.042 558 F HN -0.227 nan 8.300 nan 0.000 0.557 559 Y N 0.968 121.129 120.300 -0.232 0.000 2.578 559 Y HA 0.055 4.627 4.550 0.037 0.000 0.339 559 Y C 0.420 176.105 175.900 -0.359 0.000 1.231 559 Y CA -0.505 57.430 58.100 -0.275 0.000 1.461 559 Y CB -0.299 38.038 38.460 -0.205 0.000 1.323 559 Y HN 0.087 nan 8.280 nan 0.000 0.590 560 H N 2.235 121.319 119.070 0.024 0.000 2.556 560 H HA 0.354 4.933 4.556 0.039 0.000 0.310 560 H C -0.556 174.753 175.328 -0.032 0.000 1.057 560 H CA -0.612 55.449 56.048 0.021 0.000 1.264 560 H CB 0.447 30.340 29.762 0.218 0.000 1.404 560 H HN 0.367 nan 8.280 nan 0.000 0.462 561 I N 4.514 125.009 120.570 -0.124 0.000 2.517 561 I HA 0.097 4.291 4.170 0.040 0.000 0.285 561 I C 0.236 176.210 176.117 -0.238 0.000 1.106 561 I CA 0.218 61.386 61.300 -0.220 0.000 1.402 561 I CB 0.050 37.759 38.000 -0.485 0.000 1.399 561 I HN 0.403 nan 8.210 nan 0.000 0.535 562 V N 2.198 122.028 119.914 -0.141 0.000 3.102 562 V HA 0.567 4.711 4.120 0.040 0.000 0.312 562 V C 0.235 176.232 176.094 -0.161 0.000 1.135 562 V CA -0.686 61.480 62.300 -0.224 0.000 1.022 562 V CB 1.904 33.675 31.823 -0.087 0.000 1.056 562 V HN 0.520 nan 8.190 nan 0.000 0.436 563 D N 1.297 121.592 120.400 -0.176 0.000 2.144 563 D HA 0.088 4.752 4.640 0.040 0.000 0.200 563 D C 1.000 177.309 176.300 0.015 0.000 0.978 563 D CA 2.156 56.158 54.000 0.005 0.000 0.833 563 D CB 0.230 41.053 40.800 0.037 0.000 0.961 563 D HN 1.067 nan 8.370 nan 0.000 0.470 564 S N -1.148 114.532 115.700 -0.032 0.000 2.636 564 S HA 0.174 4.668 4.470 0.040 0.000 0.268 564 S C 0.173 174.732 174.600 -0.068 0.000 1.159 564 S CA -0.342 57.841 58.200 -0.027 0.000 0.815 564 S CB 1.382 64.579 63.200 -0.005 0.000 1.130 564 S HN -0.054 nan 8.310 nan 0.000 0.471 565 D N 0.509 120.876 120.400 -0.055 0.000 2.178 565 D HA -0.130 4.534 4.640 0.040 0.000 0.201 565 D C 1.206 177.454 176.300 -0.088 0.000 0.980 565 D CA 1.255 55.212 54.000 -0.073 0.000 0.842 565 D CB -0.292 40.480 40.800 -0.047 0.000 0.948 565 D HN 0.552 nan 8.370 nan 0.000 0.472 566 E N 0.235 120.400 120.200 -0.059 0.000 2.112 566 E HA -0.074 4.300 4.350 0.040 0.000 0.190 566 E C 2.320 178.901 176.600 -0.032 0.000 0.979 566 E CA 0.675 57.050 56.400 -0.042 0.000 0.814 566 E CB -0.196 29.481 29.700 -0.037 0.000 0.762 566 E HN 0.355 nan 8.360 nan 0.000 0.460 567 V N 0.533 120.420 119.914 -0.044 0.000 2.626 567 V HA -0.169 3.974 4.120 0.040 0.000 0.252 567 V C 1.965 177.855 176.094 -0.339 0.000 1.067 567 V CA 2.024 64.239 62.300 -0.142 0.000 1.081 567 V CB -0.189 31.551 31.823 -0.138 0.000 0.686 567 V HN 0.067 nan 8.190 nan 0.000 0.468 568 S N 1.015 116.463 115.700 -0.420 0.000 2.368 568 S HA -0.179 4.315 4.470 0.040 0.000 0.224 568 S C 2.046 176.279 174.600 -0.611 0.000 1.029 568 S CA 2.033 59.737 58.200 -0.827 0.000 0.988 568 S CB -0.608 62.297 63.200 -0.490 0.000 0.838 568 S HN 0.957 nan 8.310 nan 0.000 0.462 569 T N 0.519 114.915 114.554 -0.264 0.000 2.851 569 T HA 0.060 4.434 4.350 0.040 0.000 0.262 569 T C 1.708 176.372 174.700 -0.060 0.000 1.043 569 T CA 1.189 63.218 62.100 -0.117 0.000 1.140 569 T CB -0.307 68.526 68.868 -0.059 0.000 0.872 569 T HN 0.234 nan 8.240 nan 0.000 0.446 570 K N 1.041 121.404 120.400 -0.060 0.000 2.103 570 K HA 0.074 4.418 4.320 0.040 0.000 0.207 570 K C 2.152 178.833 176.600 0.134 0.000 1.048 570 K CA 1.281 57.575 56.287 0.011 0.000 0.930 570 K CB -0.563 31.901 32.500 -0.059 0.000 0.716 570 K HN 0.500 nan 8.250 nan 0.000 0.444 571 I N 0.371 120.978 120.570 0.061 0.000 2.454 571 I HA -0.255 3.938 4.170 0.040 0.000 0.254 571 I C 2.031 178.280 176.117 0.221 0.000 1.156 571 I CA 0.882 62.291 61.300 0.182 0.000 1.433 571 I CB -0.133 37.901 38.000 0.055 0.000 1.082 571 I HN 0.209 nan 8.210 nan 0.000 0.432 572 L N -0.272 121.038 121.223 0.145 0.000 2.145 572 L HA -0.109 4.255 4.340 0.040 0.000 0.201 572 L C 2.601 179.581 176.870 0.184 0.000 1.075 572 L CA 0.796 55.729 54.840 0.155 0.000 0.773 572 L CB -0.228 41.886 42.059 0.092 0.000 0.936 572 L HN 0.239 nan 8.230 nan 0.000 0.451 573 M N -0.100 119.579 119.600 0.133 0.000 2.147 573 M HA -0.315 4.189 4.480 0.040 0.000 0.253 573 M C 1.972 178.359 176.300 0.145 0.000 1.075 573 M CA 2.033 57.407 55.300 0.122 0.000 1.085 573 M CB -0.082 32.579 32.600 0.103 0.000 1.305 573 M HN 0.175 nan 8.290 nan 0.000 0.409 574 E N -0.488 119.825 120.200 0.188 0.000 2.112 574 E HA -0.128 4.246 4.350 0.040 0.000 0.190 574 E C 1.796 178.442 176.600 0.077 0.000 0.979 574 E CA 1.042 57.521 56.400 0.131 0.000 0.814 574 E CB -0.684 29.120 29.700 0.173 0.000 0.762 574 E HN 0.634 nan 8.360 nan 0.000 0.460 575 F N 2.981 122.924 119.950 -0.012 0.000 2.120 575 F HA -0.232 4.320 4.527 0.041 0.000 0.300 575 F C 1.798 177.582 175.800 -0.028 0.000 1.095 575 F CA 1.546 59.527 58.000 -0.031 0.000 1.249 575 F CB -0.034 38.974 39.000 0.013 0.000 0.995 575 F HN -0.039 nan 8.300 nan 0.000 0.480 576 N N 0.421 119.299 118.700 0.297 0.000 2.250 576 N HA -0.138 4.626 4.740 0.040 0.000 0.181 576 N C 1.916 177.457 175.510 0.052 0.000 1.017 576 N CA 1.144 54.302 53.050 0.181 0.000 0.866 576 N CB -0.526 38.063 38.487 0.170 0.000 0.985 576 N HN 0.381 nan 8.380 nan 0.000 0.429 577 K N 0.855 121.279 120.400 0.041 0.000 2.063 577 K HA -0.055 4.289 4.320 0.040 0.000 0.208 577 K C 1.329 177.897 176.600 -0.053 0.000 1.048 577 K CA 1.139 57.427 56.287 0.002 0.000 0.928 577 K CB -0.093 32.417 32.500 0.016 0.000 0.713 577 K HN 0.124 nan 8.250 nan 0.000 0.442 578 M N 1.149 120.686 119.600 -0.104 0.000 2.628 578 M HA 0.006 4.510 4.480 0.040 0.000 0.232 578 M C -0.104 176.093 176.300 -0.172 0.000 1.128 578 M CA -0.115 55.084 55.300 -0.168 0.000 1.040 578 M CB -0.295 32.152 32.600 -0.254 0.000 1.608 578 M HN 0.137 nan 8.290 nan 0.000 0.507 579 N N 2.238 120.860 118.700 -0.130 0.000 2.637 579 N HA -0.171 4.593 4.740 0.040 0.000 0.287 579 N C -1.527 173.861 175.510 -0.203 0.000 1.130 579 N CA 0.598 53.577 53.050 -0.119 0.000 0.764 579 N CB -0.569 37.873 38.487 -0.076 0.000 0.935 579 N HN 0.377 nan 8.380 nan 0.000 0.558 580 L N 1.828 122.833 121.223 -0.364 0.000 2.334 580 L HA 0.592 4.956 4.340 0.040 0.000 0.272 580 L C -1.613 175.038 176.870 -0.366 0.000 1.020 580 L CA -2.190 52.343 54.840 -0.512 0.000 0.812 580 L CB 1.181 42.672 42.059 -0.947 0.000 1.264 580 L HN 0.154 nan 8.230 nan 0.000 0.439 581 P HA 0.026 nan 4.420 nan 0.000 0.259 581 P C 0.154 177.541 177.300 0.145 0.000 1.211 581 P CA 0.040 63.117 63.100 -0.039 0.000 0.810 581 P CB 0.299 31.972 31.700 -0.046 0.000 0.815 582 G N 3.443 112.408 108.800 0.275 0.000 2.716 582 G HA2 0.156 4.140 3.960 0.040 0.000 0.251 582 G HA3 0.156 4.140 3.960 0.040 0.000 0.251 582 G C -0.320 174.691 174.900 0.185 0.000 1.224 582 G CA -0.406 44.915 45.100 0.367 0.000 0.891 582 G HN 0.453 nan 8.290 nan 0.000 0.561 583 E N -2.097 118.150 120.200 0.079 0.000 2.378 583 E HA 0.547 4.921 4.350 0.040 0.000 0.265 583 E C -0.915 175.587 176.600 -0.162 0.000 0.932 583 E CA -0.972 55.396 56.400 -0.053 0.000 0.795 583 E CB 2.491 32.153 29.700 -0.064 0.000 1.296 583 E HN 0.534 nan 8.360 nan 0.000 0.438 584 V N -1.829 117.851 119.914 -0.390 0.000 2.760 584 V HA 0.708 4.852 4.120 0.040 0.000 0.309 584 V C -0.858 174.890 176.094 -0.577 0.000 1.077 584 V CA -0.385 61.639 62.300 -0.460 0.000 0.910 584 V CB 1.825 33.197 31.823 -0.751 0.000 1.008 584 V HN 0.641 nan 8.190 nan 0.000 0.424 585 T N 5.502 119.732 114.554 -0.539 0.000 2.841 585 T HA 0.759 5.132 4.350 0.040 0.000 0.283 585 T C -1.070 173.207 174.700 -0.706 0.000 1.000 585 T CA 0.016 61.714 62.100 -0.670 0.000 0.977 585 T CB 1.169 69.485 68.868 -0.919 0.000 0.979 585 T HN 0.557 nan 8.240 nan 0.000 0.446 586 F N 2.095 121.900 119.950 -0.242 0.000 2.458 586 F HA 0.521 5.071 4.527 0.039 0.000 0.336 586 F C -0.004 175.671 175.800 -0.209 0.000 1.114 586 F CA -1.223 56.695 58.000 -0.137 0.000 0.987 586 F CB 1.082 40.027 39.000 -0.092 0.000 1.130 586 F HN 0.256 nan 8.300 nan 0.000 0.458 587 L N 5.948 127.186 121.223 0.027 0.000 2.288 587 L HA 0.371 4.735 4.340 0.040 0.000 0.283 587 L C -2.422 174.437 176.870 -0.018 0.000 1.072 587 L CA -1.741 53.064 54.840 -0.058 0.000 0.862 587 L CB 0.550 42.554 42.059 -0.091 0.000 1.245 587 L HN 0.303 nan 8.230 nan 0.000 0.432 588 P HA 0.197 nan 4.420 nan 0.000 0.283 588 P C 0.885 178.182 177.300 -0.005 0.000 1.412 588 P CA -0.414 62.673 63.100 -0.021 0.000 0.912 588 P CB 0.908 32.588 31.700 -0.035 0.000 1.132 589 L N 2.127 123.366 121.223 0.028 0.000 2.129 589 L HA -0.249 4.115 4.340 0.040 0.000 0.212 589 L C 2.218 179.123 176.870 0.059 0.000 1.087 589 L CA 1.631 56.515 54.840 0.073 0.000 0.757 589 L CB -0.783 41.369 42.059 0.154 0.000 0.896 589 L HN 0.434 nan 8.230 nan 0.000 0.434 590 N N 0.034 118.758 118.700 0.040 0.000 2.459 590 N HA -0.190 4.574 4.740 0.040 0.000 0.181 590 N C 1.644 177.164 175.510 0.017 0.000 1.046 590 N CA 1.208 54.277 53.050 0.031 0.000 0.904 590 N CB 0.092 38.592 38.487 0.022 0.000 0.964 590 N HN 0.206 nan 8.380 nan 0.000 0.444 591 K N -0.102 120.302 120.400 0.006 0.000 2.399 591 K HA 0.391 4.735 4.320 0.040 0.000 0.196 591 K C 0.309 176.906 176.600 -0.006 0.000 1.103 591 K CA -0.195 56.089 56.287 -0.005 0.000 0.986 591 K CB 0.326 32.814 32.500 -0.020 0.000 0.952 591 K HN 0.061 nan 8.250 nan 0.000 0.541 592 L N 2.044 123.264 121.223 -0.005 0.000 2.559 592 L HA -0.016 4.348 4.340 0.040 0.000 0.282 592 L C -0.260 176.620 176.870 0.016 0.000 1.232 592 L CA 0.537 55.370 54.840 -0.011 0.000 0.885 592 L CB 0.239 42.294 42.059 -0.006 0.000 1.131 592 L HN 0.151 nan 8.230 nan 0.000 0.498 593 D N 2.916 123.330 120.400 0.022 0.000 2.421 593 D HA 0.347 5.011 4.640 0.040 0.000 0.254 593 D C -1.073 175.267 176.300 0.068 0.000 1.238 593 D CA -0.180 53.844 54.000 0.039 0.000 0.919 593 D CB 1.661 42.478 40.800 0.028 0.000 1.152 593 D HN 0.175 nan 8.370 nan 0.000 0.552 594 V N 1.739 121.696 119.914 0.071 0.000 2.495 594 V HA 0.623 4.767 4.120 0.040 0.000 0.298 594 V C 0.090 176.208 176.094 0.040 0.000 1.031 594 V CA -1.113 61.233 62.300 0.076 0.000 0.871 594 V CB 1.749 33.630 31.823 0.097 0.000 0.988 594 V HN 0.402 nan 8.190 nan 0.000 0.432 595 R N 3.196 123.706 120.500 0.017 0.000 2.449 595 R HA 0.140 4.503 4.340 0.040 0.000 0.296 595 R C -0.029 176.259 176.300 -0.020 0.000 1.047 595 R CA -0.123 55.973 56.100 -0.006 0.000 1.018 595 R CB 0.409 30.695 30.300 -0.024 0.000 0.962 595 R HN 0.918 nan 8.270 nan 0.000 0.428 596 D N 3.503 123.895 120.400 -0.014 0.000 2.363 596 D HA 0.013 4.676 4.640 0.040 0.000 0.263 596 D C -0.690 175.573 176.300 -0.061 0.000 1.258 596 D CA 0.550 54.538 54.000 -0.020 0.000 0.907 596 D CB 0.683 41.480 40.800 -0.004 0.000 1.107 596 D HN 0.626 nan 8.370 nan 0.000 0.495 597 T N 0.119 114.606 114.554 -0.113 0.000 2.856 597 T HA 0.732 5.106 4.350 0.040 0.000 0.283 597 T C -0.262 174.294 174.700 -0.241 0.000 1.008 597 T CA -1.088 60.884 62.100 -0.213 0.000 0.997 597 T CB 1.936 70.588 68.868 -0.360 0.000 0.992 597 T HN 0.241 nan 8.240 nan 0.000 0.454 598 A N 2.699 125.399 122.820 -0.200 0.000 2.276 598 A HA 0.664 5.008 4.320 0.040 0.000 0.316 598 A C -0.702 176.763 177.584 -0.199 0.000 1.229 598 A CA -0.946 51.018 52.037 -0.121 0.000 0.851 598 A CB 0.086 19.062 19.000 -0.039 0.000 1.165 598 A HN 0.835 nan 8.150 nan 0.000 0.513 599 Y N 2.265 122.514 120.300 -0.085 0.000 2.336 599 Y HA 0.361 4.941 4.550 0.051 0.000 0.331 599 Y C -1.546 174.240 175.900 -0.190 0.000 1.211 599 Y CA -1.440 56.576 58.100 -0.139 0.000 1.346 599 Y CB -0.042 38.347 38.460 -0.118 0.000 1.271 599 Y HN 0.514 nan 8.280 nan 0.000 0.538 600 P HA -0.009 nan 4.420 nan 0.000 0.265 600 P C -0.160 177.049 177.300 -0.153 0.000 1.193 600 P CA -0.049 62.850 63.100 -0.336 0.000 0.765 600 P CB 0.584 31.813 31.700 -0.785 0.000 0.823 601 E N 0.193 120.335 120.200 -0.097 0.000 2.357 601 E HA -0.046 4.328 4.350 0.040 0.000 0.194 601 E C 0.530 177.101 176.600 -0.048 0.000 1.177 601 E CA 0.245 56.614 56.400 -0.050 0.000 0.998 601 E CB -0.214 29.472 29.700 -0.024 0.000 1.106 601 E HN 0.443 nan 8.360 nan 0.000 0.470 602 T N 0.171 114.682 114.554 -0.072 0.000 2.932 602 T HA -0.002 4.372 4.350 0.040 0.000 0.312 602 T C 0.776 175.457 174.700 -0.031 0.000 1.071 602 T CA -0.044 62.030 62.100 -0.044 0.000 1.128 602 T CB 0.486 69.321 68.868 -0.054 0.000 0.984 602 T HN -0.037 nan 8.240 nan 0.000 0.549 603 N N 1.737 120.429 118.700 -0.012 0.000 2.235 603 N HA 0.168 4.931 4.740 0.040 0.000 0.209 603 N C -0.187 175.320 175.510 -0.005 0.000 1.122 603 N CA -0.120 52.923 53.050 -0.011 0.000 0.845 603 N CB 0.422 38.906 38.487 -0.005 0.000 1.004 603 N HN 0.736 nan 8.380 nan 0.000 0.499 604 D N -1.546 118.854 120.400 0.000 0.000 2.535 604 D HA 0.383 5.047 4.640 0.040 0.000 0.229 604 D C -0.233 176.070 176.300 0.005 0.000 1.238 604 D CA -0.421 53.584 54.000 0.008 0.000 0.824 604 D CB 0.208 41.021 40.800 0.022 0.000 1.045 604 D HN 0.009 nan 8.370 nan 0.000 0.500 605 A N 0.967 123.779 122.820 -0.013 0.000 2.574 605 A HA 0.702 5.045 4.320 0.040 0.000 0.297 605 A C -1.080 176.467 177.584 -0.062 0.000 1.062 605 A CA -1.025 50.998 52.037 -0.023 0.000 0.686 605 A CB 1.363 20.357 19.000 -0.011 0.000 1.285 605 A HN 0.337 nan 8.150 nan 0.000 0.403 606 I N -0.854 119.663 120.570 -0.088 0.000 2.608 606 I HA 0.647 4.840 4.170 0.040 0.000 0.295 606 I C -2.955 173.022 176.117 -0.233 0.000 1.049 606 I CA -2.940 58.264 61.300 -0.161 0.000 1.063 606 I CB 2.209 40.114 38.000 -0.160 0.000 1.248 606 I HN 0.198 nan 8.210 nan 0.000 0.424 607 P HA 0.093 nan 4.420 nan 0.000 0.262 607 P C 0.735 177.824 177.300 -0.352 0.000 1.199 607 P CA 0.018 62.769 63.100 -0.582 0.000 0.763 607 P CB 0.646 31.737 31.700 -1.015 0.000 0.790 608 M N 4.782 124.252 119.600 -0.217 0.000 2.279 608 M HA -0.136 4.368 4.480 0.040 0.000 0.264 608 M C 1.416 177.571 176.300 -0.242 0.000 1.062 608 M CA 1.774 56.951 55.300 -0.205 0.000 1.099 608 M CB -0.290 32.271 32.600 -0.064 0.000 1.394 608 M HN 0.291 nan 8.290 nan 0.000 0.426 609 I N -0.042 120.431 120.570 -0.162 0.000 2.617 609 I HA -0.181 4.013 4.170 0.040 0.000 0.256 609 I C 2.060 178.089 176.117 -0.146 0.000 1.167 609 I CA 1.228 62.462 61.300 -0.111 0.000 1.469 609 I CB -0.010 38.036 38.000 0.077 0.000 1.098 609 I HN 0.472 nan 8.210 nan 0.000 0.436 610 S N 0.194 115.768 115.700 -0.210 0.000 2.537 610 S HA -0.054 4.439 4.470 0.040 0.000 0.240 610 S C 1.351 175.812 174.600 -0.231 0.000 0.981 610 S CA 0.501 58.575 58.200 -0.211 0.000 0.948 610 S CB -0.245 62.812 63.200 -0.237 0.000 0.759 610 S HN 0.361 nan 8.310 nan 0.000 0.531 611 K N 0.829 121.057 120.400 -0.286 0.000 2.455 611 K HA 0.365 4.709 4.320 0.040 0.000 0.206 611 K C -0.826 175.648 176.600 -0.209 0.000 1.027 611 K CA -0.155 55.944 56.287 -0.314 0.000 1.113 611 K CB 0.498 32.618 32.500 -0.632 0.000 0.850 611 K HN 0.316 nan 8.250 nan 0.000 0.503 612 L N 1.708 122.824 121.223 -0.178 0.000 2.362 612 L HA 0.431 4.795 4.340 0.040 0.000 0.275 612 L C 0.113 176.917 176.870 -0.110 0.000 0.998 612 L CA -0.787 54.006 54.840 -0.077 0.000 0.820 612 L CB 1.631 43.573 42.059 -0.195 0.000 1.270 612 L HN 0.124 nan 8.230 nan 0.000 0.415 613 R N 3.199 123.674 120.500 -0.042 0.000 2.265 613 R HA 0.702 5.066 4.340 0.040 0.000 0.319 613 R C -1.261 174.984 176.300 -0.092 0.000 1.006 613 R CA -0.674 55.332 56.100 -0.155 0.000 0.880 613 R CB 0.679 30.919 30.300 -0.100 0.000 1.077 613 R HN 0.551 nan 8.270 nan 0.000 0.454 614 Y N -1.466 118.707 120.300 -0.212 0.000 2.592 614 Y HA 0.310 4.884 4.550 0.039 0.000 0.334 614 Y C -1.162 174.641 175.900 -0.162 0.000 1.136 614 Y CA -1.766 56.180 58.100 -0.257 0.000 1.042 614 Y CB 1.083 39.085 38.460 -0.764 0.000 1.325 614 Y HN 0.685 nan 8.280 nan 0.000 0.457 615 N N 2.974 121.755 118.700 0.135 0.000 2.447 615 N HA 0.129 4.892 4.740 0.040 0.000 0.263 615 N C -1.924 173.650 175.510 0.106 0.000 1.226 615 N CA -1.228 51.795 53.050 -0.046 0.000 0.906 615 N CB 0.923 39.207 38.487 -0.338 0.000 1.060 615 N HN 0.472 nan 8.380 nan 0.000 0.468 616 P HA -0.119 nan 4.420 nan 0.000 0.226 616 P C 0.867 178.216 177.300 0.082 0.000 1.153 616 P CA 0.773 63.936 63.100 0.104 0.000 0.777 616 P CB 0.138 31.833 31.700 -0.008 0.000 0.794 617 R N -0.560 119.881 120.500 -0.098 0.000 2.152 617 R HA -0.078 4.286 4.340 0.040 0.000 0.232 617 R C 0.513 176.941 176.300 0.213 0.000 1.117 617 R CA 1.175 57.222 56.100 -0.089 0.000 0.981 617 R CB -0.388 29.688 30.300 -0.373 0.000 0.870 617 R HN 0.059 nan 8.270 nan 0.000 0.451 618 F N 0.451 120.518 119.950 0.195 0.000 2.925 618 F HA 0.200 4.751 4.527 0.039 0.000 0.302 618 F C 0.753 176.680 175.800 0.212 0.000 1.189 618 F CA -1.125 57.007 58.000 0.220 0.000 1.346 618 F CB -0.016 39.176 39.000 0.320 0.000 0.954 618 F HN 0.056 nan 8.300 nan 0.000 0.506 619 D N 0.766 121.383 120.400 0.362 0.000 2.106 619 D HA -0.097 4.567 4.640 0.040 0.000 0.203 619 D C 2.009 178.425 176.300 0.193 0.000 0.977 619 D CA 1.410 55.586 54.000 0.294 0.000 0.844 619 D CB 0.332 41.317 40.800 0.308 0.000 1.002 619 D HN 0.083 nan 8.370 nan 0.000 0.461 620 K N 0.103 120.605 120.400 0.170 0.000 2.173 620 K HA -0.186 4.158 4.320 0.040 0.000 0.207 620 K C 2.037 178.698 176.600 0.101 0.000 1.046 620 K CA 1.131 57.494 56.287 0.127 0.000 0.929 620 K CB -0.171 32.390 32.500 0.103 0.000 0.720 620 K HN 0.179 nan 8.250 nan 0.000 0.453 621 A N 0.698 123.559 122.820 0.068 0.000 1.855 621 A HA -0.122 4.222 4.320 0.040 0.000 0.215 621 A C 1.934 179.448 177.584 -0.115 0.000 1.191 621 A CA 1.243 53.245 52.037 -0.057 0.000 0.613 621 A CB -0.709 18.191 19.000 -0.168 0.000 0.829 621 A HN 0.208 nan 8.150 nan 0.000 0.442 622 F N 0.220 120.096 119.950 -0.124 0.000 2.234 622 F HA -0.059 4.491 4.527 0.039 0.000 0.299 622 F C 2.300 178.131 175.800 0.051 0.000 1.087 622 F CA 1.576 59.511 58.000 -0.108 0.000 1.340 622 F CB -0.078 38.554 39.000 -0.613 0.000 1.031 622 F HN 0.112 nan 8.300 nan 0.000 0.500 623 K N -0.854 119.660 120.400 0.190 0.000 2.147 623 K HA -0.241 4.103 4.320 0.040 0.000 0.205 623 K C 1.852 178.509 176.600 0.096 0.000 1.049 623 K CA 1.607 57.995 56.287 0.168 0.000 0.936 623 K CB -0.368 32.225 32.500 0.157 0.000 0.722 623 K HN 0.358 nan 8.250 nan 0.000 0.446 624 H N 0.332 119.392 119.070 -0.016 0.000 2.333 624 H HA -0.053 4.528 4.556 0.041 0.000 0.302 624 H C 1.731 176.970 175.328 -0.148 0.000 1.075 624 H CA 1.600 57.611 56.048 -0.062 0.000 1.348 624 H CB 0.072 29.799 29.762 -0.059 0.000 1.393 624 H HN -0.111 nan 8.280 nan 0.000 0.509 625 V N -0.348 119.413 119.914 -0.255 0.000 2.427 625 V HA -0.149 3.994 4.120 0.040 0.000 0.248 625 V C 1.367 177.005 176.094 -0.760 0.000 1.051 625 V CA 1.773 63.686 62.300 -0.645 0.000 1.048 625 V CB -0.504 30.714 31.823 -1.009 0.000 0.666 625 V HN 0.380 nan 8.190 nan 0.000 0.456 626 F N 0.250 120.136 119.950 -0.107 0.000 2.706 626 F HA 0.427 4.978 4.527 0.040 0.000 0.313 626 F C 2.099 177.893 175.800 -0.009 0.000 1.096 626 F CA 0.395 58.356 58.000 -0.066 0.000 1.219 626 F CB -0.339 38.628 39.000 -0.055 0.000 1.051 626 F HN 0.105 nan 8.300 nan 0.000 0.568 627 G N 0.120 108.990 108.800 0.117 0.000 2.882 627 G HA2 -0.108 3.876 3.960 0.040 0.000 0.206 627 G HA3 -0.108 3.876 3.960 0.040 0.000 0.206 627 G C 1.340 176.304 174.900 0.107 0.000 1.155 627 G CA 0.442 45.632 45.100 0.150 0.000 0.800 627 G HN 0.285 nan 8.290 nan 0.000 0.524 628 K N -0.031 120.402 120.400 0.055 0.000 2.582 628 K HA 0.082 4.426 4.320 0.040 0.000 0.204 628 K C -0.102 176.508 176.600 0.017 0.000 1.221 628 K CA 0.032 56.292 56.287 -0.045 0.000 1.048 628 K CB 0.799 33.197 32.500 -0.170 0.000 1.011 628 K HN 0.242 nan 8.250 nan 0.000 0.597 629 T N -0.933 113.686 114.554 0.109 0.000 2.807 629 T HA 0.536 4.909 4.350 0.040 0.000 0.279 629 T C -0.177 174.596 174.700 0.122 0.000 0.993 629 T CA -0.798 61.358 62.100 0.093 0.000 0.970 629 T CB 1.290 70.198 68.868 0.066 0.000 0.950 629 T HN -0.020 nan 8.240 nan 0.000 0.441 630 L N 3.225 124.507 121.223 0.098 0.000 2.375 630 L HA 0.596 4.960 4.340 0.040 0.000 0.268 630 L C 0.195 177.075 176.870 0.017 0.000 1.058 630 L CA -1.365 53.505 54.840 0.049 0.000 0.803 630 L CB 1.204 43.302 42.059 0.065 0.000 1.212 630 L HN 0.570 nan 8.230 nan 0.000 0.451 631 I N 1.045 121.601 120.570 -0.023 0.000 2.307 631 I HA 0.244 4.438 4.170 0.040 0.000 0.289 631 I C -0.458 175.663 176.117 0.007 0.000 1.021 631 I CA -0.281 61.016 61.300 -0.006 0.000 1.224 631 I CB 1.166 39.149 38.000 -0.028 0.000 1.376 631 I HN 0.573 nan 8.210 nan 0.000 0.470 632 C N 4.876 124.192 119.300 0.027 0.000 2.335 632 C HA 0.288 4.772 4.460 0.040 0.000 0.363 632 C C 2.028 177.038 174.990 0.033 0.000 1.198 632 C CA -0.574 58.463 59.018 0.031 0.000 2.279 632 C CB 1.618 29.385 27.740 0.044 0.000 2.334 632 C HN 0.894 nan 8.230 nan 0.000 0.559 633 R N 1.317 121.836 120.500 0.031 0.000 2.090 633 R HA -0.010 4.354 4.340 0.040 0.000 0.228 633 R C 0.590 176.909 176.300 0.031 0.000 1.110 633 R CA 1.769 57.887 56.100 0.029 0.000 0.973 633 R CB 0.084 30.399 30.300 0.025 0.000 0.869 633 R HN 0.885 nan 8.270 nan 0.000 0.440 634 S N -2.359 113.361 115.700 0.035 0.000 2.607 634 S HA 0.201 4.695 4.470 0.040 0.000 0.273 634 S C 0.541 175.165 174.600 0.040 0.000 1.148 634 S CA -0.864 57.357 58.200 0.035 0.000 0.833 634 S CB 1.051 64.271 63.200 0.032 0.000 1.130 634 S HN 0.144 nan 8.310 nan 0.000 0.470 635 M N 1.291 120.915 119.600 0.041 0.000 2.116 635 M HA -0.233 4.270 4.480 0.040 0.000 0.255 635 M C 2.033 178.360 176.300 0.045 0.000 1.075 635 M CA 2.750 58.077 55.300 0.045 0.000 1.087 635 M CB -0.494 32.133 32.600 0.045 0.000 1.340 635 M HN 0.972 nan 8.290 nan 0.000 0.402 636 E N -1.284 118.940 120.200 0.041 0.000 2.158 636 E HA -0.082 4.291 4.350 0.040 0.000 0.191 636 E C 1.512 178.140 176.600 0.046 0.000 0.982 636 E CA 1.357 57.781 56.400 0.040 0.000 0.823 636 E CB -0.781 28.939 29.700 0.034 0.000 0.766 636 E HN 0.360 nan 8.360 nan 0.000 0.468 637 V N 1.186 121.128 119.914 0.047 0.000 2.392 637 V HA -0.304 3.840 4.120 0.040 0.000 0.249 637 V C 2.374 178.509 176.094 0.069 0.000 1.059 637 V CA 1.943 64.277 62.300 0.057 0.000 1.051 637 V CB -0.794 31.060 31.823 0.050 0.000 0.658 637 V HN 0.337 nan 8.190 nan 0.000 0.455 638 S N -0.114 115.624 115.700 0.063 0.000 2.359 638 S HA -0.257 4.237 4.470 0.040 0.000 0.223 638 S C 2.114 176.760 174.600 0.077 0.000 1.039 638 S CA 2.179 60.422 58.200 0.071 0.000 1.042 638 S CB -0.563 62.674 63.200 0.062 0.000 0.915 638 S HN 0.706 nan 8.310 nan 0.000 0.439 639 T N 1.945 116.536 114.554 0.063 0.000 2.665 639 T HA -0.228 4.146 4.350 0.040 0.000 0.268 639 T C 1.955 176.689 174.700 0.056 0.000 1.035 639 T CA 1.768 63.901 62.100 0.054 0.000 1.151 639 T CB -0.416 68.477 68.868 0.041 0.000 0.862 639 T HN 0.488 nan 8.240 nan 0.000 0.438 640 Q N -0.114 119.723 119.800 0.062 0.000 2.002 640 Q HA -0.134 4.230 4.340 0.040 0.000 0.204 640 Q C 2.209 178.267 176.000 0.098 0.000 0.988 640 Q CA 1.338 57.178 55.803 0.062 0.000 0.843 640 Q CB -0.196 28.585 28.738 0.071 0.000 0.908 640 Q HN 0.283 nan 8.270 nan 0.000 0.420 641 L N 0.338 121.663 121.223 0.170 0.000 2.056 641 L HA -0.064 4.300 4.340 0.040 0.000 0.207 641 L C 2.358 179.400 176.870 0.288 0.000 1.078 641 L CA 2.003 57.035 54.840 0.321 0.000 0.749 641 L CB -1.307 40.898 42.059 0.243 0.000 0.901 641 L HN 0.333 nan 8.230 nan 0.000 0.433 642 A N -1.471 121.451 122.820 0.171 0.000 2.119 642 A HA -0.156 4.187 4.320 0.040 0.000 0.217 642 A C 2.462 180.113 177.584 0.112 0.000 1.153 642 A CA 1.252 53.380 52.037 0.152 0.000 0.692 642 A CB -0.338 18.733 19.000 0.118 0.000 0.799 642 A HN 0.313 nan 8.150 nan 0.000 0.458 643 R N -0.683 119.855 120.500 0.063 0.000 2.055 643 R HA 0.217 4.581 4.340 0.040 0.000 0.221 643 R C 2.393 178.657 176.300 -0.060 0.000 1.154 643 R CA 1.266 57.368 56.100 0.005 0.000 0.975 643 R CB -0.452 29.843 30.300 -0.009 0.000 0.869 643 R HN 0.350 nan 8.270 nan 0.000 0.437 644 A N -0.065 122.664 122.820 -0.151 0.000 1.902 644 A HA -0.005 4.339 4.320 0.040 0.000 0.217 644 A C 0.308 177.554 177.584 -0.563 0.000 1.181 644 A CA 1.126 52.893 52.037 -0.450 0.000 0.623 644 A CB -0.328 18.228 19.000 -0.740 0.000 0.818 644 A HN 0.223 nan 8.150 nan 0.000 0.443 645 F N -1.450 118.517 119.950 0.028 0.000 2.594 645 F HA 0.443 4.989 4.527 0.032 0.000 0.335 645 F C 0.794 176.617 175.800 0.038 0.000 1.058 645 F CA -0.427 57.586 58.000 0.022 0.000 0.981 645 F CB 1.201 40.208 39.000 0.012 0.000 1.289 645 F HN -0.134 nan 8.300 nan 0.000 0.490 646 T N 0.421 115.108 114.554 0.222 0.000 3.598 646 T HA 0.551 4.925 4.350 0.040 0.000 0.343 646 T C -0.387 174.308 174.700 -0.009 0.000 1.697 646 T CA -0.402 61.784 62.100 0.143 0.000 1.247 646 T CB -0.811 68.118 68.868 0.101 0.000 1.210 646 T HN 0.332 nan 8.240 nan 0.000 0.820 647 M N 1.782 121.419 119.600 0.063 0.000 2.433 647 M HA 0.399 4.903 4.480 0.040 0.000 0.290 647 M C -1.321 175.017 176.300 0.063 0.000 1.173 647 M CA -0.654 54.640 55.300 -0.012 0.000 0.905 647 M CB 2.505 35.128 32.600 0.038 0.000 1.692 647 M HN 0.218 nan 8.290 nan 0.000 0.462 648 D N 1.323 121.735 120.400 0.021 0.000 2.313 648 D HA 0.503 5.167 4.640 0.040 0.000 0.247 648 D C -0.608 175.738 176.300 0.077 0.000 1.094 648 D CA 0.088 54.136 54.000 0.080 0.000 0.925 648 D CB 1.505 42.340 40.800 0.059 0.000 1.188 648 D HN 0.513 nan 8.370 nan 0.000 0.430 649 C N 1.250 120.599 119.300 0.081 0.000 2.779 649 C HA 0.793 5.276 4.460 0.040 0.000 0.314 649 C C -0.054 174.971 174.990 0.059 0.000 1.231 649 C CA -0.716 58.344 59.018 0.071 0.000 1.652 649 C CB 1.639 29.426 27.740 0.079 0.000 2.198 649 C HN 0.633 nan 8.230 nan 0.000 0.483 650 I N 1.475 122.075 120.570 0.050 0.000 2.771 650 I HA 0.400 4.594 4.170 0.040 0.000 0.291 650 I C -0.226 175.914 176.117 0.037 0.000 1.527 650 I CA 0.170 61.494 61.300 0.041 0.000 1.024 650 I CB 2.279 40.299 38.000 0.033 0.000 1.388 650 I HN 0.904 nan 8.210 nan 0.000 0.447 651 T N 3.648 118.222 114.554 0.033 0.000 2.881 651 T HA 0.409 4.783 4.350 0.040 0.000 0.278 651 T C 1.255 175.972 174.700 0.028 0.000 0.982 651 T CA -0.704 61.416 62.100 0.034 0.000 0.989 651 T CB 1.434 70.323 68.868 0.034 0.000 1.058 651 T HN 0.611 nan 8.240 nan 0.000 0.529 652 L N 0.748 121.995 121.223 0.040 0.000 2.187 652 L HA -0.082 4.282 4.340 0.040 0.000 0.213 652 L C 2.636 179.504 176.870 -0.003 0.000 1.100 652 L CA 1.397 56.263 54.840 0.042 0.000 0.765 652 L CB -0.463 41.619 42.059 0.038 0.000 0.904 652 L HN 0.810 nan 8.230 nan 0.000 0.437 653 E N -0.617 119.576 120.200 -0.010 0.000 2.479 653 E HA 0.073 4.446 4.350 0.040 0.000 0.193 653 E C 1.419 177.970 176.600 -0.081 0.000 1.049 653 E CA 0.854 57.236 56.400 -0.030 0.000 0.870 653 E CB 0.598 30.302 29.700 0.007 0.000 0.944 653 E HN 0.397 nan 8.360 nan 0.000 0.492 654 G N 1.395 110.138 108.800 -0.096 0.000 2.218 654 G HA2 -0.197 3.787 3.960 0.040 0.000 0.216 654 G HA3 -0.197 3.787 3.960 0.040 0.000 0.216 654 G C -0.231 174.650 174.900 -0.032 0.000 0.994 654 G CA -0.091 44.888 45.100 -0.201 0.000 0.637 654 G HN 0.271 nan 8.290 nan 0.000 0.505 655 D N 1.751 122.180 120.400 0.049 0.000 2.487 655 D HA 0.257 4.921 4.640 0.040 0.000 0.243 655 D C 0.567 176.907 176.300 0.067 0.000 1.154 655 D CA 0.914 54.967 54.000 0.088 0.000 0.876 655 D CB 0.579 41.426 40.800 0.080 0.000 1.161 655 D HN 0.493 nan 8.370 nan 0.000 0.478 656 Q N 0.642 120.489 119.800 0.079 0.000 2.342 656 Q HA 0.569 4.933 4.340 0.040 0.000 0.267 656 Q C -0.760 175.279 176.000 0.065 0.000 1.038 656 Q CA -0.993 54.850 55.803 0.067 0.000 0.832 656 Q CB 3.171 31.950 28.738 0.068 0.000 1.323 656 Q HN 0.305 nan 8.270 nan 0.000 0.448 657 V N 0.378 120.330 119.914 0.064 0.000 2.569 657 V HA 0.553 4.696 4.120 0.040 0.000 0.301 657 V C -0.510 175.630 176.094 0.077 0.000 1.044 657 V CA -0.411 61.926 62.300 0.063 0.000 0.874 657 V CB 1.739 33.596 31.823 0.057 0.000 1.002 657 V HN 0.848 nan 8.190 nan 0.000 0.424 658 S N 3.924 119.667 115.700 0.072 0.000 2.600 658 S HA 0.262 4.756 4.470 0.040 0.000 0.265 658 S C 1.102 175.774 174.600 0.121 0.000 1.325 658 S CA 0.800 59.064 58.200 0.106 0.000 1.002 658 S CB 0.543 63.779 63.200 0.060 0.000 0.921 658 S HN 1.344 nan 8.310 nan 0.000 0.554 659 H N 1.234 120.318 119.070 0.023 0.000 2.559 659 H HA 0.276 4.831 4.556 -0.003 0.000 0.273 659 H C 1.398 176.735 175.328 0.016 0.000 1.000 659 H CA 0.507 56.571 56.048 0.026 0.000 1.195 659 H CB -0.070 29.707 29.762 0.026 0.000 1.368 659 H HN 0.591 nan 8.280 nan 0.000 0.592 660 R N -0.176 120.114 120.500 -0.349 0.000 2.437 660 R HA 0.315 4.679 4.340 0.040 0.000 0.257 660 R C 0.882 177.107 176.300 -0.125 0.000 0.927 660 R CA 0.365 56.291 56.100 -0.290 0.000 1.078 660 R CB 1.338 31.414 30.300 -0.373 0.000 1.161 660 R HN 0.497 nan 8.270 nan 0.000 0.529 661 G N 0.771 109.530 108.800 -0.068 0.000 2.284 661 G HA2 -0.226 3.757 3.960 0.040 0.000 0.201 661 G HA3 -0.226 3.757 3.960 0.040 0.000 0.201 661 G C 0.294 175.189 174.900 -0.009 0.000 0.998 661 G CA -0.292 44.792 45.100 -0.028 0.000 0.651 661 G HN 0.428 nan 8.290 nan 0.000 0.489 662 A N 0.874 123.687 122.820 -0.012 0.000 2.540 662 A HA 0.588 4.932 4.320 0.040 0.000 0.239 662 A C 0.399 177.998 177.584 0.024 0.000 1.061 662 A CA 0.559 52.599 52.037 0.006 0.000 0.758 662 A CB 0.092 19.096 19.000 0.007 0.000 0.991 662 A HN 0.913 nan 8.150 nan 0.000 0.502 663 L N 2.449 123.689 121.223 0.028 0.000 2.322 663 L HA 0.544 4.908 4.340 0.040 0.000 0.281 663 L C -0.120 176.779 176.870 0.048 0.000 1.014 663 L CA -0.344 54.519 54.840 0.039 0.000 0.815 663 L CB 2.117 44.197 42.059 0.035 0.000 1.247 663 L HN 0.700 nan 8.230 nan 0.000 0.421 664 T N 1.428 116.021 114.554 0.065 0.000 2.886 664 T HA 0.802 5.175 4.350 0.040 0.000 0.292 664 T C -0.198 174.567 174.700 0.109 0.000 1.012 664 T CA -0.755 61.394 62.100 0.082 0.000 0.982 664 T CB 2.101 71.025 68.868 0.094 0.000 1.018 664 T HN 0.874 nan 8.240 nan 0.000 0.451 665 G N 0.243 109.108 108.800 0.109 0.000 2.556 665 G HA2 0.675 4.659 3.960 0.040 0.000 0.294 665 G HA3 0.675 4.659 3.960 0.040 0.000 0.294 665 G C -0.737 174.203 174.900 0.068 0.000 1.516 665 G CA 0.069 45.247 45.100 0.131 0.000 0.824 665 G HN 1.035 nan 8.290 nan 0.000 0.535 666 G N -1.181 107.651 108.800 0.053 0.000 2.335 666 G HA2 0.532 4.516 3.960 0.040 0.000 0.291 666 G HA3 0.532 4.516 3.960 0.040 0.000 0.291 666 G C -2.005 172.872 174.900 -0.039 0.000 1.261 666 G CA -0.595 44.485 45.100 -0.033 0.000 0.871 666 G HN 1.387 nan 8.290 nan 0.000 0.491 667 Y N 0.762 120.942 120.300 -0.199 0.000 2.350 667 Y HA 0.709 5.283 4.550 0.040 0.000 0.340 667 Y C -0.974 174.776 175.900 -0.249 0.000 1.006 667 Y CA -0.800 57.224 58.100 -0.126 0.000 1.166 667 Y CB 0.732 39.153 38.460 -0.065 0.000 1.168 667 Y HN 0.399 nan 8.280 nan 0.000 0.502 668 Y N 5.210 125.187 120.300 -0.538 0.000 2.335 668 Y HA 0.230 4.804 4.550 0.038 0.000 0.339 668 Y C 0.358 175.947 175.900 -0.520 0.000 0.987 668 Y CA -0.553 57.322 58.100 -0.375 0.000 1.140 668 Y CB 1.003 39.352 38.460 -0.185 0.000 1.173 668 Y HN 0.701 nan 8.280 nan 0.000 0.486 669 D N 0.303 120.629 120.400 -0.124 0.000 2.453 669 D HA 0.334 4.997 4.640 0.040 0.000 0.282 669 D C -0.059 176.253 176.300 0.020 0.000 1.222 669 D CA 0.116 54.088 54.000 -0.047 0.000 1.079 669 D CB 0.809 41.647 40.800 0.062 0.000 1.128 669 D HN 0.466 nan 8.370 nan 0.000 0.568 675 L N 1.615 122.680 121.223 -0.264 0.000 2.265 675 L HA -0.133 4.230 4.340 0.040 0.000 0.215 675 L C 2.251 178.716 176.870 -0.675 0.000 1.117 675 L CA 1.479 56.032 54.840 -0.478 0.000 0.782 675 L CB -0.240 41.452 42.059 -0.612 0.000 0.914 675 L HN 0.197 nan 8.230 nan 0.000 0.441 676 E N 1.021 120.882 120.200 -0.565 0.000 2.023 676 E HA -0.218 4.155 4.350 0.040 0.000 0.196 676 E C 1.914 178.418 176.600 -0.160 0.000 1.003 676 E CA 1.791 57.991 56.400 -0.332 0.000 0.809 676 E CB -0.181 29.456 29.700 -0.105 0.000 0.755 676 E HN 0.322 nan 8.360 nan 0.000 0.449 677 L N 0.599 121.754 121.223 -0.112 0.000 2.341 677 L HA 0.054 4.417 4.340 0.040 0.000 0.214 677 L C 2.353 179.188 176.870 -0.058 0.000 1.115 677 L CA 0.868 55.676 54.840 -0.053 0.000 0.820 677 L CB -0.828 41.218 42.059 -0.022 0.000 0.944 677 L HN 0.160 nan 8.230 nan 0.000 0.452 678 Q N 0.525 120.266 119.800 -0.099 0.000 2.181 678 Q HA -0.219 4.145 4.340 0.040 0.000 0.205 678 Q C 2.152 178.095 176.000 -0.094 0.000 0.980 678 Q CA 1.610 57.355 55.803 -0.097 0.000 0.862 678 Q CB -0.111 28.538 28.738 -0.147 0.000 0.905 678 Q HN 0.142 nan 8.270 nan 0.000 0.429 679 K N 0.607 120.942 120.400 -0.109 0.000 1.991 679 K HA -0.090 4.254 4.320 0.040 0.000 0.207 679 K C 1.537 178.126 176.600 -0.018 0.000 1.045 679 K CA 1.711 57.969 56.287 -0.049 0.000 0.937 679 K CB -0.578 31.923 32.500 0.003 0.000 0.720 679 K HN 0.345 nan 8.250 nan 0.000 0.438 680 D N 0.698 121.091 120.400 -0.012 0.000 2.133 680 D HA -0.165 4.499 4.640 0.040 0.000 0.195 680 D C 1.836 178.136 176.300 -0.000 0.000 0.997 680 D CA 1.844 55.844 54.000 0.000 0.000 0.840 680 D CB -0.259 40.543 40.800 0.003 0.000 0.947 680 D HN 0.264 nan 8.370 nan 0.000 0.452 681 V N -0.361 119.550 119.914 -0.005 0.000 2.591 681 V HA -0.038 4.106 4.120 0.040 0.000 0.249 681 V C 2.369 178.465 176.094 0.003 0.000 1.053 681 V CA 1.294 63.596 62.300 0.003 0.000 1.068 681 V CB -0.628 31.199 31.823 0.006 0.000 0.689 681 V HN -0.036 nan 8.190 nan 0.000 0.462 682 R N 0.612 121.108 120.500 -0.006 0.000 2.152 682 R HA -0.117 4.247 4.340 0.040 0.000 0.232 682 R C 2.323 178.624 176.300 0.002 0.000 1.117 682 R CA 1.620 57.718 56.100 -0.003 0.000 0.981 682 R CB -0.237 30.052 30.300 -0.018 0.000 0.870 682 R HN 0.580 nan 8.270 nan 0.000 0.451 683 K N -0.101 120.301 120.400 0.002 0.000 2.057 683 K HA -0.069 4.275 4.320 0.040 0.000 0.206 683 K C 2.042 178.646 176.600 0.007 0.000 1.050 683 K CA 1.126 57.416 56.287 0.005 0.000 0.935 683 K CB -0.114 32.390 32.500 0.006 0.000 0.715 683 K HN 0.200 nan 8.250 nan 0.000 0.439 684 A N 2.486 125.311 122.820 0.009 0.000 1.827 684 A HA -0.205 4.139 4.320 0.040 0.000 0.215 684 A C 1.226 178.817 177.584 0.012 0.000 1.212 684 A CA 1.416 53.459 52.037 0.011 0.000 0.624 684 A CB -0.944 18.064 19.000 0.013 0.000 0.853 684 A HN 0.526 nan 8.150 nan 0.000 0.450 685 E N 0.000 120.209 120.200 0.015 0.000 2.725 685 E HA 0.000 4.374 4.350 0.040 0.000 0.291 685 E CA 0.000 56.410 56.400 0.017 0.000 0.976 685 E CB 0.000 29.714 29.700 0.023 0.000 0.812 685 E HN 0.000 nan 8.360 nan 0.000 0.440