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 3a2s_1_X DATA FIRST_RESID 1 DATA SEQUENCE QVTLYGTIKA GVEVSRVKDA GTYKAQGGKS KTATQIADFG SKIGFKGQED DATA SEQUENCE LGNGMKAIWQ LEQKASIAGT NSGWGNRQSF IGLKGGFGTV RAGNLNTVLK DATA SEQUENCE DSGDNVNAWE SGSNTEDVLG LGTIGRVESR EISVRYDSPV FAGFSGSVQY DATA SEQUENCE VPRDNANDVD KYKHTKSSRE SYHAGLKYEN AGFFGQYAGS FAKYADLNTD DATA SEQUENCE AERVAVNTAN AHPVKDYQVH RVVAGYDAND LYVSVAGQYE AAKNNEVGSI DATA SEQUENCE KGKKHEQTQV AATAAYRFGN VTPRVSYAHG FKAKVNGVKD ANYQYDQVIV DATA SEQUENCE GADYDFSKRT SALVSAGWLK QGKGAGKVEQ TASMVGLRHK F 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.062 176.000 0.103 0.000 1.003 1 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 V N 2.399 122.383 119.914 0.118 0.000 2.488 2 V HA 0.661 4.762 4.120 -0.032 0.000 0.293 2 V C -0.597 175.579 176.094 0.136 0.000 1.027 2 V CA 0.171 62.575 62.300 0.173 0.000 0.862 2 V CB 1.626 33.620 31.823 0.285 0.000 1.008 2 V HN 0.870 nan 8.190 nan 0.000 0.428 3 T N 4.287 118.890 114.554 0.082 0.000 2.829 3 T HA 0.727 5.057 4.350 -0.032 0.000 0.280 3 T C -0.875 173.930 174.700 0.175 0.000 0.999 3 T CA -0.591 61.571 62.100 0.103 0.000 0.983 3 T CB 1.486 70.371 68.868 0.029 0.000 0.968 3 T HN 0.460 nan 8.240 nan 0.000 0.446 4 L N 5.890 127.214 121.223 0.168 0.000 2.292 4 L HA 0.732 5.053 4.340 -0.032 0.000 0.284 4 L C -0.975 175.953 176.870 0.097 0.000 1.065 4 L CA -0.341 54.531 54.840 0.052 0.000 0.806 4 L CB 0.073 42.202 42.059 0.116 0.000 1.175 4 L HN 0.851 nan 8.230 nan 0.000 0.431 5 Y N 2.613 122.775 120.300 -0.229 0.000 2.705 5 Y HA 0.975 5.506 4.550 -0.032 0.000 0.332 5 Y C -0.282 175.096 175.900 -0.869 0.000 1.221 5 Y CA -0.633 57.205 58.100 -0.437 0.000 1.059 5 Y CB 1.030 39.282 38.460 -0.347 0.000 1.298 5 Y HN 0.919 nan 8.280 nan 0.000 0.459 6 G N -0.279 107.742 108.800 -1.298 0.000 2.324 6 G HA2 0.474 4.415 3.960 -0.032 0.000 0.293 6 G HA3 0.474 4.415 3.960 -0.032 0.000 0.293 6 G C -1.922 172.369 174.900 -1.016 0.000 1.297 6 G CA -0.526 43.823 45.100 -1.252 0.000 0.853 6 G HN 0.840 nan 8.290 nan 0.000 0.535 7 T N 1.007 115.305 114.554 -0.427 0.000 2.991 7 T HA 0.548 4.878 4.350 -0.032 0.000 0.303 7 T C -0.480 174.266 174.700 0.076 0.000 1.015 7 T CA -0.469 61.554 62.100 -0.128 0.000 1.007 7 T CB 1.293 70.108 68.868 -0.088 0.000 1.034 7 T HN 0.545 nan 8.240 nan 0.000 0.446 8 I N 4.154 124.847 120.570 0.206 0.000 2.336 8 I HA 0.513 4.664 4.170 -0.032 0.000 0.292 8 I C 0.140 176.324 176.117 0.112 0.000 0.991 8 I CA -0.845 60.553 61.300 0.165 0.000 1.227 8 I CB 0.885 38.992 38.000 0.178 0.000 1.366 8 I HN 0.733 nan 8.210 nan 0.000 0.466 9 K N 4.929 125.365 120.400 0.060 0.000 2.543 9 K HA 0.948 5.249 4.320 -0.032 0.000 0.255 9 K C -1.513 175.011 176.600 -0.128 0.000 0.934 9 K CA -0.888 55.421 56.287 0.037 0.000 0.810 9 K CB 2.802 35.394 32.500 0.154 0.000 1.315 9 K HN 0.637 nan 8.250 nan 0.000 0.433 10 A N 1.180 123.738 122.820 -0.436 0.000 2.566 10 A HA 0.913 5.214 4.320 -0.032 0.000 0.290 10 A C -1.072 175.828 177.584 -1.141 0.000 1.071 10 A CA -0.239 51.253 52.037 -0.908 0.000 0.658 10 A CB 1.415 20.177 19.000 -0.397 0.000 1.285 10 A HN 1.189 nan 8.150 nan 0.000 0.427 11 G N -1.492 106.610 108.800 -1.164 0.000 2.489 11 G HA2 0.616 4.556 3.960 -0.032 0.000 0.305 11 G HA3 0.616 4.556 3.960 -0.032 0.000 0.305 11 G C -1.868 172.941 174.900 -0.152 0.000 1.311 11 G CA 0.033 44.837 45.100 -0.493 0.000 0.813 11 G HN 1.406 nan 8.290 nan 0.000 0.480 12 V N 1.293 121.218 119.914 0.019 0.000 2.370 12 V HA 0.502 4.603 4.120 -0.032 0.000 0.283 12 V C -0.343 175.822 176.094 0.118 0.000 1.023 12 V CA -0.530 61.802 62.300 0.052 0.000 0.857 12 V CB 0.979 32.816 31.823 0.022 0.000 0.985 12 V HN 0.797 nan 8.190 nan 0.000 0.443 13 E N 4.457 124.724 120.200 0.111 0.000 2.199 13 E HA 0.766 5.096 4.350 -0.032 0.000 0.269 13 E C -1.534 175.080 176.600 0.023 0.000 0.899 13 E CA -0.890 55.560 56.400 0.082 0.000 0.772 13 E CB 2.578 32.338 29.700 0.100 0.000 1.155 13 E HN 0.292 nan 8.360 nan 0.000 0.408 14 V N 2.150 122.058 119.914 -0.010 0.000 2.487 14 V HA 0.547 4.647 4.120 -0.032 0.000 0.298 14 V C -0.582 175.474 176.094 -0.063 0.000 1.028 14 V CA -0.464 61.818 62.300 -0.031 0.000 0.860 14 V CB 1.419 33.225 31.823 -0.028 0.000 0.991 14 V HN 0.881 nan 8.190 nan 0.000 0.427 15 S N 4.970 120.633 115.700 -0.062 0.000 2.541 15 S HA 0.853 5.303 4.470 -0.032 0.000 0.271 15 S C -1.040 173.512 174.600 -0.079 0.000 1.133 15 S CA -1.000 57.151 58.200 -0.081 0.000 0.876 15 S CB 2.535 65.690 63.200 -0.075 0.000 1.105 15 S HN 0.730 nan 8.310 nan 0.000 0.470 16 R N 1.261 121.708 120.500 -0.089 0.000 2.673 16 R HA 0.749 5.069 4.340 -0.032 0.000 0.281 16 R C -1.900 174.344 176.300 -0.094 0.000 0.991 16 R CA -0.663 55.376 56.100 -0.101 0.000 0.896 16 R CB 1.988 32.239 30.300 -0.083 0.000 1.201 16 R HN 0.655 nan 8.270 nan 0.000 0.457 17 V N 3.510 123.342 119.914 -0.137 0.000 2.513 17 V HA 0.421 4.522 4.120 -0.032 0.000 0.299 17 V C -0.437 175.596 176.094 -0.101 0.000 1.035 17 V CA -0.794 61.460 62.300 -0.077 0.000 0.889 17 V CB 1.781 33.613 31.823 0.016 0.000 0.988 17 V HN 0.652 nan 8.190 nan 0.000 0.440 18 K N 3.061 123.463 120.400 0.003 0.000 2.339 18 K HA 0.529 4.830 4.320 -0.032 0.000 0.264 18 K C -1.564 175.104 176.600 0.113 0.000 0.986 18 K CA -0.343 55.967 56.287 0.038 0.000 0.866 18 K CB 0.900 33.420 32.500 0.033 0.000 1.103 18 K HN 0.776 nan 8.250 nan 0.000 0.441 19 D N 3.599 124.122 120.400 0.205 0.000 2.354 19 D HA 0.214 4.834 4.640 -0.032 0.000 0.230 19 D C 0.349 176.746 176.300 0.162 0.000 1.361 19 D CA -0.328 53.785 54.000 0.187 0.000 0.992 19 D CB 1.465 42.393 40.800 0.214 0.000 1.409 19 D HN 0.504 nan 8.370 nan 0.000 0.573 20 A N 2.506 125.378 122.820 0.087 0.000 2.024 20 A HA 0.049 4.350 4.320 -0.032 0.000 0.220 20 A C 1.952 179.552 177.584 0.027 0.000 1.164 20 A CA 2.002 54.076 52.037 0.060 0.000 0.643 20 A CB -0.448 18.576 19.000 0.040 0.000 0.806 20 A HN 0.568 nan 8.150 nan 0.000 0.451 21 G N -0.703 108.096 108.800 -0.001 0.000 2.394 21 G HA2 -0.115 3.825 3.960 -0.032 0.000 0.214 21 G HA3 -0.115 3.825 3.960 -0.032 0.000 0.214 21 G C 1.689 176.533 174.900 -0.094 0.000 1.176 21 G CA 1.903 46.979 45.100 -0.040 0.000 0.786 21 G HN 0.683 nan 8.290 nan 0.000 0.533 22 T N -2.991 111.454 114.554 -0.182 0.000 3.037 22 T HA 0.285 4.616 4.350 -0.032 0.000 0.252 22 T C 0.399 174.780 174.700 -0.533 0.000 1.073 22 T CA -0.031 61.830 62.100 -0.399 0.000 1.091 22 T CB -0.036 68.490 68.868 -0.571 0.000 0.935 22 T HN 0.154 nan 8.240 nan 0.000 0.488 23 Y N 1.361 121.658 120.300 -0.005 0.000 2.468 23 Y HA 0.620 5.150 4.550 -0.032 0.000 0.342 23 Y C 1.131 177.031 175.900 -0.001 0.000 1.021 23 Y CA -1.593 56.505 58.100 -0.003 0.000 1.079 23 Y CB 1.899 40.358 38.460 -0.002 0.000 1.226 23 Y HN -0.135 nan 8.280 nan 0.000 0.460 24 K N 0.243 120.735 120.400 0.154 0.000 2.425 24 K HA 0.397 4.698 4.320 -0.032 0.000 0.201 24 K C 0.153 176.796 176.600 0.072 0.000 1.128 24 K CA 0.251 56.589 56.287 0.085 0.000 1.000 24 K CB 0.264 32.794 32.500 0.050 0.000 0.961 24 K HN 0.563 nan 8.250 nan 0.000 0.555 25 A N 2.846 125.715 122.820 0.081 0.000 2.545 25 A HA 0.151 4.451 4.320 -0.032 0.000 0.297 25 A C -0.499 177.103 177.584 0.029 0.000 1.340 25 A CA 0.277 52.342 52.037 0.046 0.000 1.016 25 A CB -0.594 18.429 19.000 0.039 0.000 1.122 25 A HN 0.424 nan 8.150 nan 0.000 0.537 26 Q N 0.900 120.715 119.800 0.025 0.000 2.440 26 Q HA -0.158 4.163 4.340 -0.032 0.000 0.325 26 Q C 0.768 176.780 176.000 0.020 0.000 1.454 26 Q CA 0.873 56.686 55.803 0.017 0.000 0.828 26 Q CB -1.787 26.955 28.738 0.007 0.000 1.104 26 Q HN 2.414 nan 8.270 nan 0.000 0.358 27 G N -0.992 107.825 108.800 0.028 0.000 2.198 27 G HA2 -0.056 3.884 3.960 -0.032 0.000 0.257 27 G HA3 -0.056 3.884 3.960 -0.032 0.000 0.257 27 G C 0.742 175.668 174.900 0.043 0.000 1.042 27 G CA 0.688 45.806 45.100 0.030 0.000 0.791 27 G HN 1.781 nan 8.290 nan 0.000 0.502 28 G N -1.350 107.488 108.800 0.063 0.000 2.168 28 G HA2 -0.301 3.640 3.960 -0.032 0.000 0.263 28 G HA3 -0.301 3.640 3.960 -0.032 0.000 0.263 28 G C 0.430 175.393 174.900 0.106 0.000 0.977 28 G CA 1.155 46.320 45.100 0.108 0.000 0.659 28 G HN 1.049 nan 8.290 nan 0.000 0.533 29 K N 1.295 121.708 120.400 0.022 0.000 2.298 29 K HA 0.470 4.771 4.320 -0.032 0.000 0.280 29 K C 1.170 177.639 176.600 -0.218 0.000 1.032 29 K CA 0.335 56.577 56.287 -0.076 0.000 0.958 29 K CB 1.008 33.476 32.500 -0.054 0.000 0.978 29 K HN 0.445 nan 8.250 nan 0.000 0.472 30 S N 2.200 117.590 115.700 -0.518 0.000 2.661 30 S HA 0.262 4.712 4.470 -0.032 0.000 0.265 30 S C 0.098 174.494 174.600 -0.341 0.000 1.225 30 S CA -0.693 57.036 58.200 -0.785 0.000 0.986 30 S CB 0.768 63.160 63.200 -1.347 0.000 1.008 30 S HN 0.325 nan 8.310 nan 0.000 0.565 31 K N 0.549 120.797 120.400 -0.253 0.000 2.138 31 K HA 0.389 4.690 4.320 -0.032 0.000 0.251 31 K C -0.195 176.330 176.600 -0.125 0.000 1.015 31 K CA 0.082 56.289 56.287 -0.132 0.000 0.917 31 K CB 0.267 32.723 32.500 -0.074 0.000 1.021 31 K HN 0.668 nan 8.250 nan 0.000 0.485 32 T N 1.514 116.021 114.554 -0.079 0.000 2.749 32 T HA 0.482 4.813 4.350 -0.032 0.000 0.295 32 T C -0.462 174.209 174.700 -0.048 0.000 0.936 32 T CA -0.567 61.495 62.100 -0.065 0.000 1.060 32 T CB 0.881 69.721 68.868 -0.046 0.000 0.904 32 T HN 0.533 nan 8.240 nan 0.000 0.500 33 A N 3.433 126.225 122.820 -0.046 0.000 2.301 33 A HA 0.686 4.987 4.320 -0.032 0.000 0.312 33 A C 0.255 177.827 177.584 -0.020 0.000 1.182 33 A CA -0.639 51.381 52.037 -0.028 0.000 0.826 33 A CB 0.623 19.609 19.000 -0.023 0.000 1.134 33 A HN 0.699 nan 8.150 nan 0.000 0.501 34 T N 2.880 117.427 114.554 -0.011 0.000 2.847 34 T HA 0.514 4.845 4.350 -0.032 0.000 0.291 34 T C -0.716 173.986 174.700 0.003 0.000 0.998 34 T CA -0.229 61.869 62.100 -0.003 0.000 0.967 34 T CB 0.833 69.699 68.868 -0.004 0.000 0.954 34 T HN 0.693 nan 8.240 nan 0.000 0.441 35 Q N 2.312 122.119 119.800 0.013 0.000 2.305 35 Q HA 0.478 4.798 4.340 -0.032 0.000 0.271 35 Q C -0.671 175.343 176.000 0.023 0.000 1.046 35 Q CA -0.809 55.004 55.803 0.017 0.000 0.798 35 Q CB 2.584 31.336 28.738 0.025 0.000 1.286 35 Q HN 0.635 nan 8.270 nan 0.000 0.435 36 I N 2.069 122.642 120.570 0.005 0.000 2.598 36 I HA 0.214 4.364 4.170 -0.032 0.000 0.284 36 I C 0.006 176.124 176.117 0.001 0.000 1.140 36 I CA 0.410 61.701 61.300 -0.015 0.000 1.420 36 I CB 0.554 38.535 38.000 -0.032 0.000 1.387 36 I HN 0.519 nan 8.210 nan 0.000 0.553 37 A N 4.973 127.793 122.820 0.000 0.000 2.427 37 A HA 0.404 4.705 4.320 -0.032 0.000 0.298 37 A C -0.891 176.681 177.584 -0.019 0.000 1.036 37 A CA -0.713 51.361 52.037 0.062 0.000 0.701 37 A CB 1.244 20.364 19.000 0.200 0.000 1.250 37 A HN 0.717 nan 8.150 nan 0.000 0.412 38 D N 1.003 121.411 120.400 0.013 0.000 2.414 38 D HA 0.311 4.932 4.640 -0.032 0.000 0.242 38 D C -0.005 176.444 176.300 0.250 0.000 1.129 38 D CA 0.247 54.251 54.000 0.006 0.000 0.885 38 D CB 0.197 41.008 40.800 0.019 0.000 1.198 38 D HN 0.292 nan 8.370 nan 0.000 0.437 39 F N 1.726 121.685 119.950 0.014 0.000 2.693 39 F HA 0.329 4.837 4.527 -0.032 0.000 0.303 39 F C 1.577 177.383 175.800 0.011 0.000 1.097 39 F CA 0.065 58.075 58.000 0.017 0.000 1.330 39 F CB 0.066 39.084 39.000 0.030 0.000 1.067 39 F HN 0.602 nan 8.300 nan 0.000 0.565 40 G N 0.391 109.297 108.800 0.176 0.000 2.337 40 G HA2 -0.176 3.764 3.960 -0.032 0.000 0.134 40 G HA3 -0.176 3.764 3.960 -0.032 0.000 0.134 40 G C 0.033 174.968 174.900 0.058 0.000 1.052 40 G CA -0.315 44.839 45.100 0.090 0.000 0.737 40 G HN 0.126 nan 8.290 nan 0.000 0.485 41 S N 0.343 116.074 115.700 0.052 0.000 2.558 41 S HA 0.476 4.927 4.470 -0.032 0.000 0.287 41 S C 0.503 175.099 174.600 -0.006 0.000 1.321 41 S CA 0.825 59.043 58.200 0.031 0.000 1.048 41 S CB 0.877 64.096 63.200 0.032 0.000 0.844 41 S HN 0.941 nan 8.310 nan 0.000 0.512 42 K N 0.982 121.363 120.400 -0.033 0.000 2.551 42 K HA 0.747 5.048 4.320 -0.032 0.000 0.269 42 K C -1.424 175.076 176.600 -0.168 0.000 0.949 42 K CA -0.838 55.391 56.287 -0.095 0.000 0.849 42 K CB 1.716 34.158 32.500 -0.096 0.000 1.411 42 K HN 0.526 nan 8.250 nan 0.000 0.432 43 I N 0.456 120.878 120.570 -0.247 0.000 2.656 43 I HA 0.647 4.798 4.170 -0.032 0.000 0.292 43 I C -1.230 174.521 176.117 -0.609 0.000 1.144 43 I CA -0.341 60.723 61.300 -0.394 0.000 1.038 43 I CB 2.272 40.163 38.000 -0.182 0.000 1.244 43 I HN 0.935 nan 8.210 nan 0.000 0.420 44 G N 5.249 113.362 108.800 -1.145 0.000 2.642 44 G HA2 0.724 4.664 3.960 -0.032 0.000 0.293 44 G HA3 0.724 4.664 3.960 -0.032 0.000 0.293 44 G C -1.993 172.226 174.900 -1.136 0.000 1.341 44 G CA -0.505 43.954 45.100 -1.067 0.000 0.916 44 G HN 0.391 nan 8.290 nan 0.000 0.474 45 F N 0.066 119.992 119.950 -0.040 0.000 2.551 45 F HA 0.718 5.226 4.527 -0.031 0.000 0.316 45 F C 0.336 176.038 175.800 -0.163 0.000 1.089 45 F CA -0.760 57.296 58.000 0.093 0.000 0.915 45 F CB 2.966 42.149 39.000 0.306 0.000 1.186 45 F HN 0.645 nan 8.300 nan 0.000 0.456 46 K N 0.911 121.095 120.400 -0.360 0.000 2.579 46 K HA 0.940 5.241 4.320 -0.032 0.000 0.284 46 K C -1.315 174.644 176.600 -1.068 0.000 0.990 46 K CA -1.181 54.445 56.287 -1.101 0.000 0.880 46 K CB 2.430 34.611 32.500 -0.532 0.000 1.488 46 K HN 0.888 nan 8.250 nan 0.000 0.425 47 G N 0.499 108.469 108.800 -1.382 0.000 2.559 47 G HA2 0.502 4.442 3.960 -0.032 0.000 0.291 47 G HA3 0.502 4.442 3.960 -0.032 0.000 0.291 47 G C -2.162 172.564 174.900 -0.289 0.000 1.424 47 G CA -0.824 43.954 45.100 -0.538 0.000 0.786 47 G HN 0.855 nan 8.290 nan 0.000 0.485 48 Q N -0.997 118.813 119.800 0.016 0.000 2.418 48 Q HA 0.720 5.040 4.340 -0.032 0.000 0.282 48 Q C -1.639 174.438 176.000 0.129 0.000 1.044 48 Q CA -0.992 54.862 55.803 0.084 0.000 0.813 48 Q CB 2.975 31.724 28.738 0.018 0.000 1.428 48 Q HN 0.537 nan 8.270 nan 0.000 0.402 49 E N 1.710 121.991 120.200 0.135 0.000 2.260 49 E HA 0.171 4.502 4.350 -0.032 0.000 0.266 49 E C -1.539 175.113 176.600 0.087 0.000 0.887 49 E CA -0.667 55.800 56.400 0.111 0.000 0.777 49 E CB 1.625 31.400 29.700 0.125 0.000 1.205 49 E HN 0.714 nan 8.360 nan 0.000 0.414 50 D N 4.374 124.813 120.400 0.066 0.000 2.434 50 D HA -0.020 4.600 4.640 -0.032 0.000 0.252 50 D C 0.512 176.849 176.300 0.061 0.000 1.185 50 D CA 0.365 54.399 54.000 0.056 0.000 0.886 50 D CB 0.765 41.590 40.800 0.042 0.000 1.148 50 D HN 0.530 nan 8.370 nan 0.000 0.483 51 L N 3.259 124.523 121.223 0.068 0.000 2.607 51 L HA 0.344 4.665 4.340 -0.032 0.000 0.228 51 L C 1.130 178.035 176.870 0.059 0.000 1.123 51 L CA 0.134 55.015 54.840 0.068 0.000 0.890 51 L CB -0.738 41.371 42.059 0.083 0.000 1.103 51 L HN 0.742 nan 8.230 nan 0.000 0.468 52 G N 0.431 109.263 108.800 0.053 0.000 2.895 52 G HA2 -0.217 3.723 3.960 -0.032 0.000 0.686 52 G HA3 -0.217 3.723 3.960 -0.032 0.000 0.686 52 G C -0.009 174.923 174.900 0.053 0.000 1.108 52 G CA -0.603 44.526 45.100 0.047 0.000 0.761 52 G HN 0.315 nan 8.290 nan 0.000 0.611 53 N N 0.003 118.731 118.700 0.047 0.000 2.671 53 N HA -0.141 4.580 4.740 -0.032 0.000 0.261 53 N C 1.773 177.322 175.510 0.065 0.000 1.053 53 N CA 2.975 56.056 53.050 0.052 0.000 0.732 53 N CB -0.957 37.561 38.487 0.052 0.000 0.887 53 N HN 2.620 nan 8.380 nan 0.000 0.546 54 G N -0.087 108.746 108.800 0.054 0.000 2.363 54 G HA2 -0.368 3.573 3.960 -0.032 0.000 0.238 54 G HA3 -0.368 3.573 3.960 -0.032 0.000 0.238 54 G C 0.261 175.195 174.900 0.056 0.000 1.062 54 G CA 0.657 45.788 45.100 0.052 0.000 0.629 54 G HN 0.484 nan 8.290 nan 0.000 0.514 55 M N 1.184 120.840 119.600 0.094 0.000 2.274 55 M HA 0.607 5.067 4.480 -0.032 0.000 0.344 55 M C -0.077 176.280 176.300 0.095 0.000 1.161 55 M CA 0.081 55.457 55.300 0.126 0.000 1.126 55 M CB 0.740 33.457 32.600 0.194 0.000 1.522 55 M HN 0.153 nan 8.290 nan 0.000 0.461 56 K N 2.352 122.810 120.400 0.097 0.000 2.422 56 K HA 0.639 4.940 4.320 -0.032 0.000 0.251 56 K C -1.313 175.365 176.600 0.131 0.000 0.933 56 K CA -0.837 55.505 56.287 0.091 0.000 0.798 56 K CB 2.093 34.625 32.500 0.054 0.000 1.238 56 K HN 0.736 nan 8.250 nan 0.000 0.428 57 A N 3.498 126.404 122.820 0.144 0.000 2.331 57 A HA 0.614 4.915 4.320 -0.032 0.000 0.283 57 A C -0.046 177.670 177.584 0.220 0.000 1.142 57 A CA -0.549 51.600 52.037 0.186 0.000 0.812 57 A CB -0.154 18.956 19.000 0.182 0.000 1.074 57 A HN 0.785 nan 8.150 nan 0.000 0.497 58 I N -0.504 120.227 120.570 0.269 0.000 2.730 58 I HA 0.933 5.083 4.170 -0.032 0.000 0.298 58 I C -0.950 175.436 176.117 0.447 0.000 1.089 58 I CA -0.939 60.535 61.300 0.290 0.000 1.041 58 I CB 2.213 40.364 38.000 0.251 0.000 1.235 58 I HN 0.910 nan 8.210 nan 0.000 0.423 59 W N 3.811 125.188 121.300 0.129 0.000 3.146 59 W HA 0.688 5.330 4.660 -0.031 0.000 0.319 59 W C -2.435 173.859 176.519 -0.376 0.000 1.258 59 W CA -0.804 56.492 57.345 -0.081 0.000 1.189 59 W CB 1.496 30.944 29.460 -0.021 0.000 1.412 59 W HN 0.959 nan 8.180 nan 0.000 0.567 60 Q N 1.790 121.267 119.800 -0.538 0.000 2.352 60 Q HA 0.587 4.908 4.340 -0.032 0.000 0.270 60 Q C -2.411 173.543 176.000 -0.077 0.000 1.006 60 Q CA -0.728 54.729 55.803 -0.577 0.000 0.880 60 Q CB 2.999 31.127 28.738 -1.017 0.000 1.392 60 Q HN 0.674 nan 8.270 nan 0.000 0.401 61 L N 3.325 124.666 121.223 0.197 0.000 2.388 61 L HA 0.528 4.849 4.340 -0.032 0.000 0.267 61 L C -1.019 176.010 176.870 0.266 0.000 0.995 61 L CA -0.224 54.801 54.840 0.308 0.000 0.864 61 L CB 1.779 44.139 42.059 0.502 0.000 1.216 61 L HN 0.700 nan 8.230 nan 0.000 0.430 62 E N 2.558 122.848 120.200 0.151 0.000 2.212 62 E HA 0.553 4.884 4.350 -0.032 0.000 0.268 62 E C -1.393 175.234 176.600 0.045 0.000 0.902 62 E CA -0.679 55.751 56.400 0.049 0.000 0.779 62 E CB 1.970 31.706 29.700 0.059 0.000 1.172 62 E HN 0.395 nan 8.360 nan 0.000 0.409 63 Q N 1.677 121.452 119.800 -0.042 0.000 2.397 63 Q HA 0.361 4.682 4.340 -0.032 0.000 0.275 63 Q C -1.335 174.608 176.000 -0.096 0.000 1.090 63 Q CA -0.710 55.048 55.803 -0.075 0.000 0.809 63 Q CB 1.902 30.527 28.738 -0.189 0.000 1.362 63 Q HN 0.298 nan 8.270 nan 0.000 0.431 64 K N 0.834 121.187 120.400 -0.078 0.000 2.350 64 K HA 0.641 4.941 4.320 -0.032 0.000 0.279 64 K C -0.771 175.773 176.600 -0.093 0.000 1.027 64 K CA -0.081 56.166 56.287 -0.066 0.000 0.969 64 K CB 0.602 33.077 32.500 -0.043 0.000 0.954 64 K HN 0.595 nan 8.250 nan 0.000 0.474 65 A N 2.019 124.798 122.820 -0.070 0.000 2.611 65 A HA 0.232 4.533 4.320 -0.032 0.000 0.282 65 A C -0.741 176.822 177.584 -0.035 0.000 1.114 65 A CA -0.651 51.343 52.037 -0.072 0.000 0.800 65 A CB 1.240 20.191 19.000 -0.082 0.000 1.325 65 A HN 0.523 nan 8.150 nan 0.000 0.411 66 S N 2.355 118.036 115.700 -0.031 0.000 2.508 66 S HA 0.483 4.934 4.470 -0.032 0.000 0.284 66 S C 1.125 175.711 174.600 -0.023 0.000 1.192 66 S CA -0.276 57.916 58.200 -0.014 0.000 1.070 66 S CB 0.295 63.491 63.200 -0.007 0.000 1.004 66 S HN 1.244 nan 8.310 nan 0.000 0.493 67 I N 2.182 122.738 120.570 -0.023 0.000 3.334 67 I HA 0.235 4.386 4.170 -0.032 0.000 0.282 67 I C 1.514 177.610 176.117 -0.033 0.000 1.313 67 I CA 0.739 62.020 61.300 -0.032 0.000 1.396 67 I CB -0.443 37.534 38.000 -0.038 0.000 1.054 67 I HN 0.581 nan 8.210 nan 0.000 0.495 68 A N 1.454 124.258 122.820 -0.027 0.000 2.251 68 A HA 0.437 4.738 4.320 -0.032 0.000 0.209 68 A C 1.876 179.447 177.584 -0.021 0.000 1.187 68 A CA 0.501 52.524 52.037 -0.023 0.000 0.823 68 A CB -0.729 18.262 19.000 -0.015 0.000 0.846 68 A HN 0.826 nan 8.150 nan 0.000 0.486 69 G N -0.567 108.218 108.800 -0.025 0.000 2.176 69 G HA2 -0.297 3.644 3.960 -0.032 0.000 0.252 69 G HA3 -0.297 3.644 3.960 -0.032 0.000 0.252 69 G C 0.749 175.635 174.900 -0.023 0.000 1.024 69 G CA 1.282 46.366 45.100 -0.027 0.000 0.755 69 G HN 1.159 nan 8.290 nan 0.000 0.507 70 T N -2.984 111.558 114.554 -0.021 0.000 3.044 70 T HA 0.225 4.556 4.350 -0.032 0.000 0.250 70 T C 0.786 175.473 174.700 -0.022 0.000 1.081 70 T CA 0.637 62.727 62.100 -0.016 0.000 1.040 70 T CB 0.418 69.281 68.868 -0.008 0.000 0.962 70 T HN 0.488 nan 8.240 nan 0.000 0.506 71 N N 1.914 120.594 118.700 -0.033 0.000 2.508 71 N HA 0.548 5.269 4.740 -0.032 0.000 0.285 71 N C -0.696 174.778 175.510 -0.060 0.000 1.144 71 N CA -0.531 52.492 53.050 -0.044 0.000 0.978 71 N CB 1.241 39.695 38.487 -0.056 0.000 1.180 71 N HN 0.395 nan 8.380 nan 0.000 0.484 72 S N -0.271 115.394 115.700 -0.059 0.000 2.541 72 S HA 0.901 5.352 4.470 -0.032 0.000 0.271 72 S C -0.404 174.153 174.600 -0.073 0.000 1.133 72 S CA -0.592 57.564 58.200 -0.073 0.000 0.876 72 S CB 1.789 64.970 63.200 -0.032 0.000 1.105 72 S HN 0.955 nan 8.310 nan 0.000 0.470 73 G N 0.429 109.159 108.800 -0.117 0.000 2.453 73 G HA2 0.230 4.170 3.960 -0.032 0.000 0.665 73 G HA3 0.230 4.170 3.960 -0.032 0.000 0.665 73 G C -1.646 173.141 174.900 -0.190 0.000 1.411 73 G CA -1.071 43.998 45.100 -0.053 0.000 0.889 73 G HN 0.757 nan 8.290 nan 0.000 0.651 74 W N 0.256 121.578 121.300 0.037 0.000 2.551 74 W HA 0.576 5.217 4.660 -0.032 0.000 0.330 74 W C 1.065 177.614 176.519 0.050 0.000 1.063 74 W CA 0.706 58.081 57.345 0.051 0.000 1.222 74 W CB 2.095 31.579 29.460 0.041 0.000 1.349 74 W HN 2.059 nan 8.180 nan 0.000 0.536 75 G N 2.217 111.188 108.800 0.286 0.000 2.160 75 G HA2 -0.400 3.541 3.960 -0.032 0.000 0.251 75 G HA3 -0.400 3.541 3.960 -0.032 0.000 0.251 75 G C 0.633 175.610 174.900 0.128 0.000 1.008 75 G CA 0.553 45.775 45.100 0.203 0.000 0.724 75 G HN 0.657 nan 8.290 nan 0.000 0.514 76 N N -0.505 118.248 118.700 0.088 0.000 2.336 76 N HA 0.131 4.852 4.740 -0.032 0.000 0.189 76 N C 0.897 176.432 175.510 0.042 0.000 1.113 76 N CA 0.262 53.345 53.050 0.055 0.000 0.858 76 N CB 0.178 38.684 38.487 0.031 0.000 0.970 76 N HN 0.653 nan 8.380 nan 0.000 0.471 77 R N -0.442 120.088 120.500 0.050 0.000 3.006 77 R HA 0.261 4.582 4.340 -0.032 0.000 0.235 77 R C -0.417 175.933 176.300 0.084 0.000 1.362 77 R CA -0.934 55.197 56.100 0.051 0.000 1.067 77 R CB 0.736 31.053 30.300 0.029 0.000 1.396 77 R HN 0.114 nan 8.270 nan 0.000 0.504 78 Q N 1.185 121.044 119.800 0.099 0.000 2.320 78 Q HA 0.002 4.323 4.340 -0.032 0.000 0.311 78 Q C -1.228 174.871 176.000 0.167 0.000 1.083 78 Q CA 0.832 56.730 55.803 0.157 0.000 1.001 78 Q CB 0.373 29.219 28.738 0.180 0.000 1.074 78 Q HN 0.410 nan 8.270 nan 0.000 0.379 79 S N 4.192 120.011 115.700 0.198 0.000 2.546 79 S HA 0.766 5.217 4.470 -0.032 0.000 0.272 79 S C -1.482 173.248 174.600 0.216 0.000 1.140 79 S CA -0.690 57.568 58.200 0.097 0.000 0.920 79 S CB 0.891 64.165 63.200 0.123 0.000 1.083 79 S HN 0.617 nan 8.310 nan 0.000 0.476 80 F N 0.117 120.167 119.950 0.167 0.000 2.773 80 F HA 0.767 5.275 4.527 -0.032 0.000 0.314 80 F C -1.703 174.220 175.800 0.205 0.000 1.160 80 F CA -1.268 56.822 58.000 0.149 0.000 0.920 80 F CB 0.729 39.794 39.000 0.108 0.000 1.323 80 F HN 0.545 nan 8.300 nan 0.000 0.457 81 I N 0.423 121.278 120.570 0.475 0.000 2.740 81 I HA 0.942 5.093 4.170 -0.032 0.000 0.303 81 I C -0.331 176.043 176.117 0.428 0.000 1.044 81 I CA -0.532 61.030 61.300 0.436 0.000 1.064 81 I CB 2.022 40.171 38.000 0.249 0.000 1.249 81 I HN 1.137 nan 8.210 nan 0.000 0.433 82 G N 5.651 114.674 108.800 0.373 0.000 2.488 82 G HA2 0.538 4.479 3.960 -0.032 0.000 0.301 82 G HA3 0.538 4.479 3.960 -0.032 0.000 0.301 82 G C -2.192 172.848 174.900 0.235 0.000 1.339 82 G CA -0.747 44.503 45.100 0.250 0.000 0.803 82 G HN 0.589 nan 8.290 nan 0.000 0.482 83 L N -0.137 121.227 121.223 0.235 0.000 2.370 83 L HA 0.769 5.090 4.340 -0.032 0.000 0.266 83 L C -0.315 176.734 176.870 0.298 0.000 1.002 83 L CA -0.845 54.166 54.840 0.285 0.000 0.818 83 L CB 2.684 44.946 42.059 0.337 0.000 1.325 83 L HN 0.607 nan 8.230 nan 0.000 0.418 84 K N 0.758 121.243 120.400 0.142 0.000 2.468 84 K HA 0.841 5.142 4.320 -0.032 0.000 0.252 84 K C -0.778 175.663 176.600 -0.265 0.000 0.932 84 K CA -0.369 55.816 56.287 -0.171 0.000 0.794 84 K CB 2.458 34.886 32.500 -0.120 0.000 1.241 84 K HN 0.760 nan 8.250 nan 0.000 0.428 85 G N 0.854 109.235 108.800 -0.698 0.000 2.604 85 G HA2 0.261 4.201 3.960 -0.032 0.000 0.242 85 G HA3 0.261 4.201 3.960 -0.032 0.000 0.242 85 G C 0.294 174.942 174.900 -0.420 0.000 1.208 85 G CA -0.119 44.747 45.100 -0.389 0.000 0.912 85 G HN 0.613 nan 8.290 nan 0.000 0.502 86 G N -0.107 108.615 108.800 -0.129 0.000 2.443 86 G HA2 0.110 4.051 3.960 -0.032 0.000 0.219 86 G HA3 0.110 4.051 3.960 -0.032 0.000 0.219 86 G C 1.553 176.486 174.900 0.056 0.000 1.131 86 G CA 1.613 46.709 45.100 -0.007 0.000 0.775 86 G HN 0.780 nan 8.290 nan 0.000 0.547 87 F N 0.443 120.476 119.950 0.139 0.000 2.604 87 F HA 0.381 4.889 4.527 -0.032 0.000 0.298 87 F C 1.299 177.265 175.800 0.276 0.000 1.131 87 F CA 0.021 58.141 58.000 0.200 0.000 1.457 87 F CB -0.246 38.853 39.000 0.166 0.000 1.095 87 F HN 0.404 nan 8.300 nan 0.000 0.574 88 G N 0.076 108.667 108.800 -0.349 0.000 2.460 88 G HA2 0.075 4.015 3.960 -0.032 0.000 0.207 88 G HA3 0.075 4.015 3.960 -0.032 0.000 0.207 88 G C -0.762 173.805 174.900 -0.555 0.000 1.170 88 G CA -0.375 44.536 45.100 -0.315 0.000 1.151 88 G HN 0.410 nan 8.290 nan 0.000 0.575 89 T N -0.247 114.155 114.554 -0.254 0.000 2.971 89 T HA 0.621 4.952 4.350 -0.032 0.000 0.304 89 T C -1.134 173.647 174.700 0.135 0.000 1.038 89 T CA 0.244 62.276 62.100 -0.113 0.000 1.007 89 T CB 2.096 70.835 68.868 -0.214 0.000 1.055 89 T HN 1.584 nan 8.240 nan 0.000 0.451 90 V N 4.239 124.335 119.914 0.305 0.000 2.540 90 V HA 0.792 4.892 4.120 -0.032 0.000 0.302 90 V C -1.144 175.022 176.094 0.120 0.000 1.035 90 V CA -0.586 61.872 62.300 0.263 0.000 0.873 90 V CB 1.541 33.563 31.823 0.332 0.000 0.992 90 V HN 0.832 nan 8.190 nan 0.000 0.428 91 R N 4.207 124.735 120.500 0.046 0.000 2.771 91 R HA 0.889 5.210 4.340 -0.032 0.000 0.274 91 R C -1.255 175.085 176.300 0.067 0.000 0.987 91 R CA -0.474 55.626 56.100 -0.000 0.000 0.908 91 R CB 2.347 32.471 30.300 -0.293 0.000 1.213 91 R HN 0.855 nan 8.270 nan 0.000 0.468 92 A N 0.814 123.713 122.820 0.131 0.000 2.414 92 A HA 0.934 5.234 4.320 -0.032 0.000 0.306 92 A C -0.390 177.304 177.584 0.184 0.000 1.054 92 A CA -0.123 51.993 52.037 0.132 0.000 0.724 92 A CB 1.964 21.035 19.000 0.120 0.000 1.267 92 A HN 0.883 nan 8.150 nan 0.000 0.418 93 G N 0.492 109.381 108.800 0.149 0.000 2.332 93 G HA2 0.104 4.045 3.960 -0.032 0.000 0.265 93 G HA3 0.104 4.045 3.960 -0.032 0.000 0.265 93 G C -0.934 174.041 174.900 0.126 0.000 1.329 93 G CA -0.379 44.819 45.100 0.164 0.000 0.949 93 G HN 0.980 nan 8.290 nan 0.000 0.476 94 N N 0.687 119.470 118.700 0.138 0.000 2.448 94 N HA 0.437 5.158 4.740 -0.032 0.000 0.250 94 N C -0.426 175.156 175.510 0.121 0.000 1.136 94 N CA -0.185 52.926 53.050 0.101 0.000 0.953 94 N CB -0.056 38.489 38.487 0.097 0.000 1.251 94 N HN 0.382 nan 8.380 nan 0.000 0.502 95 L N 2.378 123.644 121.223 0.072 0.000 2.334 95 L HA 0.370 4.691 4.340 -0.032 0.000 0.276 95 L C 0.097 176.971 176.870 0.007 0.000 1.014 95 L CA -1.195 53.681 54.840 0.059 0.000 0.815 95 L CB 1.504 43.573 42.059 0.016 0.000 1.268 95 L HN 0.486 nan 8.230 nan 0.000 0.428 96 N N 0.862 119.570 118.700 0.014 0.000 2.407 96 N HA 0.007 4.728 4.740 -0.032 0.000 0.250 96 N C -0.010 175.464 175.510 -0.060 0.000 1.236 96 N CA 0.283 53.324 53.050 -0.015 0.000 0.879 96 N CB 0.593 39.077 38.487 -0.005 0.000 1.088 96 N HN 0.531 nan 8.380 nan 0.000 0.450 97 T N 0.735 115.240 114.554 -0.080 0.000 2.868 97 T HA 0.125 4.456 4.350 -0.032 0.000 0.292 97 T C 1.819 176.499 174.700 -0.033 0.000 1.028 97 T CA -0.684 61.333 62.100 -0.139 0.000 1.059 97 T CB 0.696 69.483 68.868 -0.135 0.000 0.991 97 T HN 0.167 nan 8.240 nan 0.000 0.531 98 V N 3.720 123.646 119.914 0.019 0.000 2.392 98 V HA -0.137 3.963 4.120 -0.032 0.000 0.249 98 V C 2.511 178.626 176.094 0.036 0.000 1.059 98 V CA 1.646 63.976 62.300 0.049 0.000 1.051 98 V CB -0.645 31.243 31.823 0.108 0.000 0.658 98 V HN 0.731 nan 8.190 nan 0.000 0.455 99 L N -0.309 120.947 121.223 0.055 0.000 2.131 99 L HA -0.195 4.126 4.340 -0.032 0.000 0.210 99 L C 2.575 179.460 176.870 0.025 0.000 1.092 99 L CA 1.783 56.641 54.840 0.030 0.000 0.759 99 L CB -0.470 41.617 42.059 0.047 0.000 0.903 99 L HN 0.313 nan 8.230 nan 0.000 0.435 100 K N -0.101 120.313 120.400 0.022 0.000 2.057 100 K HA -0.193 4.108 4.320 -0.032 0.000 0.206 100 K C 1.668 178.269 176.600 0.002 0.000 1.050 100 K CA 1.603 57.898 56.287 0.013 0.000 0.935 100 K CB 0.029 32.533 32.500 0.006 0.000 0.715 100 K HN 0.226 nan 8.250 nan 0.000 0.439 101 D N 0.322 120.719 120.400 -0.006 0.000 2.117 101 D HA -0.144 4.477 4.640 -0.032 0.000 0.197 101 D C 1.975 178.263 176.300 -0.020 0.000 0.987 101 D CA 1.685 55.673 54.000 -0.020 0.000 0.829 101 D CB -0.251 40.531 40.800 -0.029 0.000 0.961 101 D HN 0.357 nan 8.370 nan 0.000 0.460 102 S N 0.053 115.751 115.700 -0.003 0.000 2.442 102 S HA -0.068 4.382 4.470 -0.032 0.000 0.236 102 S C 2.159 176.771 174.600 0.020 0.000 1.007 102 S CA 1.224 59.429 58.200 0.008 0.000 0.965 102 S CB -0.686 62.525 63.200 0.018 0.000 0.773 102 S HN 0.239 nan 8.310 nan 0.000 0.504 103 G N 1.631 110.442 108.800 0.018 0.000 2.470 103 G HA2 -0.148 3.793 3.960 -0.032 0.000 0.220 103 G HA3 -0.148 3.793 3.960 -0.032 0.000 0.220 103 G C 0.997 175.906 174.900 0.015 0.000 1.121 103 G CA 0.803 45.921 45.100 0.031 0.000 0.766 103 G HN 0.510 nan 8.290 nan 0.000 0.553 104 D N 0.747 121.135 120.400 -0.020 0.000 2.190 104 D HA -0.093 4.528 4.640 -0.032 0.000 0.200 104 D C 1.723 177.987 176.300 -0.060 0.000 0.992 104 D CA 0.879 54.843 54.000 -0.060 0.000 0.854 104 D CB -0.268 40.476 40.800 -0.094 0.000 0.936 104 D HN 0.365 nan 8.370 nan 0.000 0.462 105 N N -0.981 117.710 118.700 -0.014 0.000 2.268 105 N HA 0.062 4.783 4.740 -0.032 0.000 0.204 105 N C 0.912 176.542 175.510 0.199 0.000 1.124 105 N CA -0.148 52.949 53.050 0.078 0.000 0.838 105 N CB 1.036 39.518 38.487 -0.008 0.000 0.994 105 N HN -0.042 nan 8.380 nan 0.000 0.489 106 V N -0.744 119.252 119.914 0.138 0.000 2.996 106 V HA 0.121 4.222 4.120 -0.032 0.000 0.235 106 V C 0.356 176.550 176.094 0.167 0.000 1.205 106 V CA 0.243 62.644 62.300 0.168 0.000 1.225 106 V CB 0.291 32.197 31.823 0.140 0.000 0.995 106 V HN 0.245 nan 8.190 nan 0.000 0.484 107 N N 0.517 119.286 118.700 0.115 0.000 2.626 107 N HA 0.431 5.151 4.740 -0.032 0.000 0.242 107 N C 0.335 175.857 175.510 0.021 0.000 1.005 107 N CA 0.359 53.496 53.050 0.145 0.000 0.905 107 N CB 1.580 40.148 38.487 0.136 0.000 1.128 107 N HN 0.311 nan 8.380 nan 0.000 0.512 108 A N 3.260 125.994 122.820 -0.142 0.000 2.307 108 A HA 0.136 4.437 4.320 -0.032 0.000 0.218 108 A C -0.373 176.963 177.584 -0.413 0.000 1.228 108 A CA -0.304 51.512 52.037 -0.369 0.000 0.857 108 A CB -0.108 18.555 19.000 -0.561 0.000 0.897 108 A HN 0.656 nan 8.150 nan 0.000 0.495 109 W N 0.571 121.836 121.300 -0.057 0.000 2.448 109 W HA 0.532 5.173 4.660 -0.033 0.000 0.339 109 W C 0.030 176.481 176.519 -0.114 0.000 1.124 109 W CA -0.590 56.709 57.345 -0.078 0.000 1.262 109 W CB 0.813 30.227 29.460 -0.077 0.000 1.251 109 W HN 0.056 nan 8.180 nan 0.000 0.597 110 E N 1.584 121.848 120.200 0.107 0.000 2.183 110 E HA 0.549 4.880 4.350 -0.032 0.000 0.271 110 E C -0.438 175.871 176.600 -0.484 0.000 0.919 110 E CA -0.425 55.914 56.400 -0.103 0.000 0.781 110 E CB 1.874 31.588 29.700 0.024 0.000 1.140 110 E HN 0.455 nan 8.360 nan 0.000 0.402 111 S N 0.025 115.292 115.700 -0.722 0.000 2.636 111 S HA 0.657 5.107 4.470 -0.032 0.000 0.268 111 S C 0.106 174.342 174.600 -0.606 0.000 1.159 111 S CA -0.712 56.849 58.200 -1.064 0.000 0.815 111 S CB 1.071 63.988 63.200 -0.472 0.000 1.130 111 S HN 0.477 nan 8.310 nan 0.000 0.471 112 G N 0.568 109.221 108.800 -0.245 0.000 2.653 112 G HA2 0.413 4.354 3.960 -0.032 0.000 0.265 112 G HA3 0.413 4.354 3.960 -0.032 0.000 0.265 112 G C 1.132 176.034 174.900 0.004 0.000 1.237 112 G CA -0.032 45.135 45.100 0.111 0.000 0.946 112 G HN 1.533 nan 8.290 nan 0.000 0.522 113 S N -0.494 115.225 115.700 0.032 0.000 2.402 113 S HA -0.198 4.252 4.470 -0.032 0.000 0.229 113 S C 1.923 176.514 174.600 -0.015 0.000 1.021 113 S CA 1.458 59.659 58.200 0.002 0.000 0.974 113 S CB -0.391 62.816 63.200 0.011 0.000 0.800 113 S HN 0.610 nan 8.310 nan 0.000 0.484 114 N N 2.222 120.918 118.700 -0.005 0.000 2.309 114 N HA -0.087 4.634 4.740 -0.032 0.000 0.182 114 N C 1.346 176.830 175.510 -0.043 0.000 1.018 114 N CA 1.752 54.792 53.050 -0.016 0.000 0.876 114 N CB -0.382 38.104 38.487 -0.001 0.000 0.972 114 N HN 0.721 nan 8.380 nan 0.000 0.434 115 T N -4.018 110.497 114.554 -0.065 0.000 3.129 115 T HA 0.283 4.613 4.350 -0.032 0.000 0.267 115 T C 1.020 175.642 174.700 -0.130 0.000 1.018 115 T CA -0.382 61.655 62.100 -0.105 0.000 0.903 115 T CB 0.055 68.848 68.868 -0.126 0.000 1.067 115 T HN 0.084 nan 8.240 nan 0.000 0.549 116 E N 1.418 121.555 120.200 -0.105 0.000 2.209 116 E HA -0.139 4.192 4.350 -0.032 0.000 0.196 116 E C 1.118 177.650 176.600 -0.113 0.000 0.993 116 E CA 1.121 57.460 56.400 -0.101 0.000 0.819 116 E CB 0.044 29.703 29.700 -0.068 0.000 0.745 116 E HN 0.488 nan 8.360 nan 0.000 0.477 117 D N -0.726 119.600 120.400 -0.123 0.000 2.333 117 D HA -0.049 4.572 4.640 -0.032 0.000 0.208 117 D C 1.535 177.735 176.300 -0.166 0.000 0.984 117 D CA 0.360 54.270 54.000 -0.150 0.000 0.873 117 D CB 0.754 41.464 40.800 -0.150 0.000 0.935 117 D HN 0.061 nan 8.370 nan 0.000 0.521 118 V N -0.372 119.440 119.914 -0.169 0.000 3.484 118 V HA 0.171 4.272 4.120 -0.032 0.000 0.252 118 V C 1.277 177.202 176.094 -0.281 0.000 1.282 118 V CA 0.198 62.381 62.300 -0.196 0.000 1.104 118 V CB 0.386 32.105 31.823 -0.174 0.000 0.868 118 V HN 0.025 nan 8.190 nan 0.000 0.457 119 L N 0.943 121.999 121.223 -0.279 0.000 2.640 119 L HA 0.551 4.872 4.340 -0.032 0.000 0.230 119 L C 0.843 177.505 176.870 -0.347 0.000 1.123 119 L CA 0.652 55.282 54.840 -0.350 0.000 0.900 119 L CB 0.301 42.190 42.059 -0.284 0.000 1.146 119 L HN 0.485 nan 8.230 nan 0.000 0.484 120 G N -0.566 108.075 108.800 -0.266 0.000 2.695 120 G HA2 0.467 4.408 3.960 -0.032 0.000 0.290 120 G HA3 0.467 4.408 3.960 -0.032 0.000 0.290 120 G C -0.705 174.126 174.900 -0.116 0.000 1.410 120 G CA -0.646 44.370 45.100 -0.139 0.000 0.844 120 G HN -0.063 nan 8.290 nan 0.000 0.478 121 L N 2.433 123.665 121.223 0.015 0.000 2.533 121 L HA 0.215 4.536 4.340 -0.032 0.000 0.239 121 L C 1.968 178.832 176.870 -0.011 0.000 1.376 121 L CA -0.009 54.843 54.840 0.019 0.000 1.240 121 L CB -0.081 42.052 42.059 0.124 0.000 1.487 121 L HN 0.781 nan 8.230 nan 0.000 0.419 122 G N 0.015 108.772 108.800 -0.073 0.000 2.422 122 G HA2 -0.201 3.740 3.960 -0.032 0.000 0.218 122 G HA3 -0.201 3.740 3.960 -0.032 0.000 0.218 122 G C 1.438 176.280 174.900 -0.097 0.000 1.140 122 G CA 0.949 46.004 45.100 -0.075 0.000 0.775 122 G HN 0.421 nan 8.290 nan 0.000 0.545 123 T N 0.956 115.392 114.554 -0.197 0.000 2.777 123 T HA -0.052 4.279 4.350 -0.032 0.000 0.266 123 T C 2.265 176.924 174.700 -0.069 0.000 1.040 123 T CA 0.837 62.790 62.100 -0.246 0.000 1.141 123 T CB -0.099 68.342 68.868 -0.711 0.000 0.868 123 T HN 0.235 nan 8.240 nan 0.000 0.444 124 I N 1.185 121.759 120.570 0.007 0.000 2.454 124 I HA -0.060 4.091 4.170 -0.032 0.000 0.254 124 I C 2.291 178.448 176.117 0.068 0.000 1.156 124 I CA 0.963 62.320 61.300 0.095 0.000 1.433 124 I CB -0.217 37.868 38.000 0.141 0.000 1.082 124 I HN 0.325 nan 8.210 nan 0.000 0.432 125 G N 0.914 109.738 108.800 0.040 0.000 2.848 125 G HA2 -0.157 3.784 3.960 -0.032 0.000 0.208 125 G HA3 -0.157 3.784 3.960 -0.032 0.000 0.208 125 G C 1.563 176.483 174.900 0.033 0.000 1.152 125 G CA 0.172 45.295 45.100 0.038 0.000 0.789 125 G HN 0.515 nan 8.290 nan 0.000 0.531 126 R N 0.310 120.829 120.500 0.030 0.000 2.241 126 R HA -0.045 4.276 4.340 -0.032 0.000 0.224 126 R C 1.899 178.236 176.300 0.062 0.000 1.101 126 R CA 1.618 57.738 56.100 0.034 0.000 0.995 126 R CB -0.654 29.664 30.300 0.030 0.000 0.870 126 R HN 0.435 nan 8.270 nan 0.000 0.463 127 V N -1.719 118.242 119.914 0.079 0.000 3.541 127 V HA 0.154 4.255 4.120 -0.032 0.000 0.267 127 V C 0.239 176.392 176.094 0.099 0.000 1.213 127 V CA -0.014 62.352 62.300 0.111 0.000 1.149 127 V CB -0.457 31.424 31.823 0.096 0.000 0.822 127 V HN 0.164 nan 8.190 nan 0.000 0.462 128 E N 1.871 122.112 120.200 0.068 0.000 2.249 128 E HA 0.638 4.969 4.350 -0.032 0.000 0.280 128 E C -0.088 176.539 176.600 0.045 0.000 1.016 128 E CA 0.283 56.715 56.400 0.055 0.000 0.830 128 E CB 1.603 31.326 29.700 0.039 0.000 1.081 128 E HN 0.716 nan 8.360 nan 0.000 0.395 129 S N 2.461 118.182 115.700 0.035 0.000 2.643 129 S HA 0.528 4.979 4.470 -0.032 0.000 0.270 129 S C -0.785 173.812 174.600 -0.005 0.000 1.166 129 S CA -1.158 57.053 58.200 0.019 0.000 0.815 129 S CB 1.469 64.686 63.200 0.029 0.000 1.139 129 S HN 0.402 nan 8.310 nan 0.000 0.472 130 R N 0.483 120.981 120.500 -0.003 0.000 2.474 130 R HA 0.691 5.012 4.340 -0.032 0.000 0.295 130 R C -0.827 175.459 176.300 -0.022 0.000 0.980 130 R CA -0.663 55.431 56.100 -0.010 0.000 0.934 130 R CB 1.055 31.364 30.300 0.016 0.000 1.101 130 R HN 0.633 nan 8.270 nan 0.000 0.469 131 E N 2.520 122.693 120.200 -0.045 0.000 2.340 131 E HA 0.266 4.596 4.350 -0.032 0.000 0.273 131 E C -0.501 176.079 176.600 -0.033 0.000 0.891 131 E CA -0.933 55.436 56.400 -0.051 0.000 0.757 131 E CB 2.146 31.784 29.700 -0.103 0.000 1.231 131 E HN 0.335 nan 8.360 nan 0.000 0.439 132 I N 2.449 123.007 120.570 -0.020 0.000 2.494 132 I HA 0.102 4.253 4.170 -0.032 0.000 0.289 132 I C 0.693 176.793 176.117 -0.029 0.000 1.106 132 I CA 0.464 61.762 61.300 -0.004 0.000 1.369 132 I CB -1.308 36.694 38.000 0.002 0.000 1.410 132 I HN 0.510 nan 8.210 nan 0.000 0.523 133 S N 5.546 121.241 115.700 -0.008 0.000 2.636 133 S HA 0.753 5.204 4.470 -0.032 0.000 0.268 133 S C -0.698 173.927 174.600 0.040 0.000 1.159 133 S CA -0.952 57.239 58.200 -0.017 0.000 0.815 133 S CB 1.945 65.109 63.200 -0.061 0.000 1.130 133 S HN 0.421 nan 8.310 nan 0.000 0.471 134 V N -1.084 118.876 119.914 0.078 0.000 2.581 134 V HA 0.936 5.037 4.120 -0.032 0.000 0.303 134 V C -0.360 175.807 176.094 0.121 0.000 1.041 134 V CA -0.781 61.584 62.300 0.109 0.000 0.907 134 V CB 1.352 33.260 31.823 0.142 0.000 0.994 134 V HN 1.213 nan 8.190 nan 0.000 0.442 135 R N 2.719 123.282 120.500 0.105 0.000 2.604 135 R HA 0.564 4.885 4.340 -0.032 0.000 0.281 135 R C -2.251 174.142 176.300 0.155 0.000 1.020 135 R CA -0.682 55.484 56.100 0.110 0.000 0.899 135 R CB 2.235 32.548 30.300 0.022 0.000 1.205 135 R HN 0.940 nan 8.270 nan 0.000 0.450 136 Y N 3.407 123.751 120.300 0.073 0.000 2.352 136 Y HA 0.445 4.976 4.550 -0.032 0.000 0.339 136 Y C -1.398 174.543 175.900 0.067 0.000 0.992 136 Y CA -0.684 57.467 58.100 0.086 0.000 1.100 136 Y CB 1.684 40.213 38.460 0.115 0.000 1.192 136 Y HN 0.575 nan 8.280 nan 0.000 0.458 137 D N 4.465 124.416 120.400 -0.748 0.000 2.502 137 D HA 0.204 4.825 4.640 -0.032 0.000 0.249 137 D C -0.658 175.066 176.300 -0.960 0.000 1.092 137 D CA -0.316 53.286 54.000 -0.663 0.000 0.839 137 D CB 1.971 42.568 40.800 -0.340 0.000 1.264 137 D HN 0.639 nan 8.370 nan 0.000 0.511 138 S N 1.874 117.182 115.700 -0.655 0.000 2.614 138 S HA 0.500 4.951 4.470 -0.032 0.000 0.265 138 S C -2.377 172.071 174.600 -0.255 0.000 1.303 138 S CA -0.926 57.099 58.200 -0.292 0.000 1.000 138 S CB 0.855 64.103 63.200 0.081 0.000 0.935 138 S HN 0.125 nan 8.310 nan 0.000 0.551 139 P HA 0.234 nan 4.420 nan 0.000 0.273 139 P C -0.947 176.016 177.300 -0.561 0.000 1.250 139 P CA -0.674 62.130 63.100 -0.494 0.000 0.793 139 P CB 0.198 31.441 31.700 -0.762 0.000 1.011 140 V N 1.825 121.444 119.914 -0.492 0.000 2.408 140 V HA 0.193 4.293 4.120 -0.032 0.000 0.267 140 V C -0.266 175.607 176.094 -0.368 0.000 1.047 140 V CA 0.271 62.392 62.300 -0.298 0.000 0.937 140 V CB -0.970 30.748 31.823 -0.176 0.000 0.999 140 V HN 0.296 nan 8.190 nan 0.000 0.472 141 F N 2.897 122.922 119.950 0.124 0.000 2.427 141 F HA 0.649 5.157 4.527 -0.033 0.000 0.348 141 F C 0.726 176.657 175.800 0.219 0.000 1.125 141 F CA -0.744 57.343 58.000 0.144 0.000 0.989 141 F CB 1.438 40.525 39.000 0.144 0.000 1.165 141 F HN 0.689 nan 8.300 nan 0.000 0.442 142 A N 2.720 125.749 122.820 0.348 0.000 2.511 142 A HA 0.112 4.413 4.320 -0.032 0.000 0.297 142 A C 1.667 179.384 177.584 0.223 0.000 1.476 142 A CA 1.409 53.614 52.037 0.278 0.000 0.757 142 A CB -1.816 17.381 19.000 0.330 0.000 1.072 142 A HN 2.227 nan 8.150 nan 0.000 0.413 143 G N -2.952 105.868 108.800 0.033 0.000 2.284 143 G HA2 -0.248 3.693 3.960 -0.032 0.000 0.247 143 G HA3 -0.248 3.693 3.960 -0.032 0.000 0.247 143 G C 0.090 174.860 174.900 -0.216 0.000 1.012 143 G CA 0.521 45.455 45.100 -0.277 0.000 0.618 143 G HN 1.368 nan 8.290 nan 0.000 0.521 144 F N 2.338 122.418 119.950 0.217 0.000 2.404 144 F HA 0.656 5.166 4.527 -0.028 0.000 0.339 144 F C 0.863 176.746 175.800 0.137 0.000 1.105 144 F CA 0.033 58.181 58.000 0.245 0.000 1.087 144 F CB 2.076 41.245 39.000 0.281 0.000 1.143 144 F HN 0.375 nan 8.300 nan 0.000 0.491 145 S N 0.867 116.752 115.700 0.308 0.000 2.607 145 S HA 0.979 5.430 4.470 -0.032 0.000 0.273 145 S C -0.682 174.027 174.600 0.181 0.000 1.148 145 S CA -0.779 57.519 58.200 0.164 0.000 0.833 145 S CB 1.904 65.119 63.200 0.025 0.000 1.130 145 S HN 1.006 nan 8.310 nan 0.000 0.470 146 G N -0.084 108.790 108.800 0.124 0.000 2.684 146 G HA2 0.679 4.620 3.960 -0.032 0.000 0.290 146 G HA3 0.679 4.620 3.960 -0.032 0.000 0.290 146 G C -1.545 173.404 174.900 0.082 0.000 1.425 146 G CA -0.752 44.434 45.100 0.143 0.000 0.822 146 G HN 0.909 nan 8.290 nan 0.000 0.482 147 S N -1.492 114.282 115.700 0.124 0.000 2.549 147 S HA 0.793 5.244 4.470 -0.032 0.000 0.280 147 S C -1.247 173.475 174.600 0.204 0.000 1.109 147 S CA -0.677 57.588 58.200 0.109 0.000 0.905 147 S CB 2.017 65.251 63.200 0.057 0.000 1.081 147 S HN 1.179 nan 8.310 nan 0.000 0.477 148 V N 2.061 122.125 119.914 0.250 0.000 2.888 148 V HA 0.778 4.878 4.120 -0.032 0.000 0.309 148 V C -1.601 174.655 176.094 0.270 0.000 1.114 148 V CA -0.221 62.246 62.300 0.279 0.000 0.940 148 V CB 1.950 33.944 31.823 0.285 0.000 1.021 148 V HN 0.960 nan 8.190 nan 0.000 0.426 149 Q N 4.221 124.201 119.800 0.300 0.000 2.353 149 Q HA 0.515 4.836 4.340 -0.032 0.000 0.275 149 Q C -2.511 173.705 176.000 0.359 0.000 1.029 149 Q CA -0.659 55.303 55.803 0.266 0.000 0.848 149 Q CB 2.646 31.483 28.738 0.166 0.000 1.390 149 Q HN 0.871 nan 8.270 nan 0.000 0.401 150 Y N 2.223 122.579 120.300 0.094 0.000 2.457 150 Y HA 0.596 5.126 4.550 -0.032 0.000 0.343 150 Y C -1.787 174.098 175.900 -0.024 0.000 0.994 150 Y CA -0.758 57.332 58.100 -0.018 0.000 1.031 150 Y CB 1.879 40.281 38.460 -0.096 0.000 1.246 150 Y HN 0.410 nan 8.280 nan 0.000 0.449 151 V N 8.077 127.615 119.914 -0.627 0.000 2.334 151 V HA 0.383 4.484 4.120 -0.032 0.000 0.281 151 V C -2.318 173.213 176.094 -0.939 0.000 1.016 151 V CA -2.084 59.886 62.300 -0.550 0.000 0.832 151 V CB 0.965 32.645 31.823 -0.239 0.000 0.999 151 V HN 0.655 nan 8.190 nan 0.000 0.439 152 P HA 0.180 nan 4.420 nan 0.000 0.269 152 P C 0.844 178.006 177.300 -0.230 0.000 1.215 152 P CA -0.284 62.556 63.100 -0.433 0.000 0.780 152 P CB 0.830 32.481 31.700 -0.082 0.000 0.898 153 R N 2.025 122.459 120.500 -0.111 0.000 2.094 153 R HA -0.207 4.113 4.340 -0.032 0.000 0.239 153 R C 0.743 177.019 176.300 -0.040 0.000 1.137 153 R CA 2.088 58.148 56.100 -0.067 0.000 0.943 153 R CB -0.545 29.714 30.300 -0.068 0.000 0.850 153 R HN 0.436 nan 8.270 nan 0.000 0.433 154 D N -0.274 120.117 120.400 -0.015 0.000 2.363 154 D HA -0.046 4.574 4.640 -0.032 0.000 0.220 154 D C 0.910 177.186 176.300 -0.040 0.000 0.994 154 D CA 0.430 54.421 54.000 -0.014 0.000 0.890 154 D CB -0.071 40.721 40.800 -0.014 0.000 0.906 154 D HN 0.351 nan 8.370 nan 0.000 0.530 155 N N 0.470 119.139 118.700 -0.053 0.000 2.402 155 N HA 0.016 4.737 4.740 -0.032 0.000 0.174 155 N C 1.703 177.181 175.510 -0.053 0.000 1.027 155 N CA 0.389 53.407 53.050 -0.052 0.000 0.891 155 N CB 0.292 38.744 38.487 -0.060 0.000 1.016 155 N HN 0.056 nan 8.380 nan 0.000 0.439 156 A N 0.428 123.207 122.820 -0.068 0.000 2.066 156 A HA -0.031 4.269 4.320 -0.032 0.000 0.218 156 A C 0.761 178.324 177.584 -0.035 0.000 1.157 156 A CA 0.995 53.000 52.037 -0.054 0.000 0.670 156 A CB -0.044 18.917 19.000 -0.065 0.000 0.804 156 A HN 0.197 nan 8.150 nan 0.000 0.453 157 N N -0.548 118.134 118.700 -0.030 0.000 2.827 157 N HA 0.051 4.772 4.740 -0.032 0.000 0.240 157 N C -0.250 175.247 175.510 -0.022 0.000 1.352 157 N CA -0.210 52.828 53.050 -0.020 0.000 0.760 157 N CB 0.724 39.204 38.487 -0.012 0.000 1.426 157 N HN 0.197 nan 8.380 nan 0.000 0.561 158 D N 1.668 122.050 120.400 -0.029 0.000 2.097 158 D HA -0.110 4.511 4.640 -0.032 0.000 0.195 158 D C 1.292 177.564 176.300 -0.046 0.000 0.989 158 D CA 1.138 55.112 54.000 -0.043 0.000 0.827 158 D CB 0.558 41.340 40.800 -0.031 0.000 0.966 158 D HN 0.259 nan 8.370 nan 0.000 0.456 159 V N 1.012 120.912 119.914 -0.023 0.000 2.278 159 V HA -0.274 3.827 4.120 -0.032 0.000 0.251 159 V C 2.059 178.144 176.094 -0.014 0.000 1.062 159 V CA 2.316 64.610 62.300 -0.011 0.000 1.038 159 V CB -0.583 31.238 31.823 -0.004 0.000 0.646 159 V HN 0.183 nan 8.190 nan 0.000 0.447 160 D N -1.017 119.374 120.400 -0.015 0.000 2.349 160 D HA -0.037 4.584 4.640 -0.032 0.000 0.224 160 D C 2.010 178.277 176.300 -0.054 0.000 1.029 160 D CA 0.230 54.229 54.000 -0.002 0.000 0.879 160 D CB -0.161 40.662 40.800 0.038 0.000 0.906 160 D HN 0.294 nan 8.370 nan 0.000 0.528 161 K N -0.791 119.525 120.400 -0.139 0.000 2.207 161 K HA -0.235 4.066 4.320 -0.032 0.000 0.208 161 K C 0.584 176.825 176.600 -0.598 0.000 1.046 161 K CA 1.350 57.427 56.287 -0.350 0.000 0.929 161 K CB -0.041 32.076 32.500 -0.638 0.000 0.720 161 K HN 0.370 nan 8.250 nan 0.000 0.463 162 Y N -1.072 119.093 120.300 -0.226 0.000 2.432 162 Y HA 0.221 4.752 4.550 -0.032 0.000 0.252 162 Y C -0.238 175.511 175.900 -0.251 0.000 1.097 162 Y CA -0.174 57.788 58.100 -0.231 0.000 1.250 162 Y CB 0.950 39.342 38.460 -0.113 0.000 1.245 162 Y HN -0.270 nan 8.280 nan 0.000 0.522 163 K N 1.001 121.340 120.400 -0.101 0.000 2.575 163 K HA 0.264 4.565 4.320 -0.032 0.000 0.236 163 K C -1.143 175.421 176.600 -0.061 0.000 0.976 163 K CA -0.450 55.801 56.287 -0.061 0.000 0.985 163 K CB 0.585 33.086 32.500 0.001 0.000 1.198 163 K HN 0.043 nan 8.250 nan 0.000 0.464 164 H N 2.483 121.565 119.070 0.020 0.000 2.970 164 H HA -0.001 4.536 4.556 -0.032 0.000 0.226 164 H C 1.227 176.548 175.328 -0.012 0.000 1.909 164 H CA 0.182 56.228 56.048 -0.002 0.000 1.388 164 H CB -0.361 29.405 29.762 0.006 0.000 1.773 164 H HN 0.649 nan 8.280 nan 0.000 0.559 165 T N -2.345 112.258 114.554 0.083 0.000 3.035 165 T HA 0.057 4.388 4.350 -0.032 0.000 0.259 165 T C 0.909 175.607 174.700 -0.003 0.000 1.078 165 T CA 0.039 62.158 62.100 0.032 0.000 1.132 165 T CB 0.688 69.565 68.868 0.016 0.000 0.900 165 T HN 0.039 nan 8.240 nan 0.000 0.480 166 K N 2.592 122.989 120.400 -0.005 0.000 2.156 166 K HA 0.487 4.788 4.320 -0.032 0.000 0.271 166 K C -0.095 176.436 176.600 -0.116 0.000 0.995 166 K CA -0.278 55.972 56.287 -0.062 0.000 0.890 166 K CB 1.692 34.165 32.500 -0.045 0.000 1.073 166 K HN 0.189 nan 8.250 nan 0.000 0.454 167 S N 1.220 116.766 115.700 -0.257 0.000 2.558 167 S HA -0.076 4.375 4.470 -0.032 0.000 0.291 167 S C 0.568 175.020 174.600 -0.247 0.000 1.306 167 S CA 0.040 57.969 58.200 -0.451 0.000 1.056 167 S CB 0.452 62.926 63.200 -1.209 0.000 0.836 167 S HN 0.565 nan 8.310 nan 0.000 0.504 168 S N 0.979 116.608 115.700 -0.119 0.000 2.552 168 S HA 0.116 4.566 4.470 -0.032 0.000 0.289 168 S C 0.719 175.371 174.600 0.086 0.000 1.304 168 S CA -0.321 57.877 58.200 -0.003 0.000 1.063 168 S CB 0.171 63.394 63.200 0.038 0.000 0.848 168 S HN 0.544 nan 8.310 nan 0.000 0.499 169 R N 1.972 122.491 120.500 0.031 0.000 2.552 169 R HA 0.182 4.503 4.340 -0.032 0.000 0.314 169 R C 0.347 176.642 176.300 -0.008 0.000 1.041 169 R CA -0.145 55.976 56.100 0.035 0.000 1.076 169 R CB 0.114 30.416 30.300 0.005 0.000 1.290 169 R HN 0.824 nan 8.270 nan 0.000 0.563 170 E N 0.350 120.538 120.200 -0.020 0.000 2.418 170 E HA 0.178 4.509 4.350 -0.032 0.000 0.261 170 E C -0.532 176.016 176.600 -0.087 0.000 1.070 170 E CA -0.054 56.267 56.400 -0.133 0.000 0.931 170 E CB 0.895 30.526 29.700 -0.116 0.000 0.954 170 E HN 0.094 nan 8.360 nan 0.000 0.439 171 S N 1.479 117.053 115.700 -0.210 0.000 2.588 171 S HA 0.514 4.965 4.470 -0.032 0.000 0.275 171 S C -1.446 173.079 174.600 -0.126 0.000 1.130 171 S CA -0.966 57.196 58.200 -0.064 0.000 0.855 171 S CB 0.727 63.929 63.200 0.003 0.000 1.116 171 S HN 0.520 nan 8.310 nan 0.000 0.472 172 Y N -0.082 120.264 120.300 0.077 0.000 2.446 172 Y HA 0.648 5.179 4.550 -0.032 0.000 0.345 172 Y C -0.184 175.633 175.900 -0.138 0.000 0.984 172 Y CA -0.517 57.693 58.100 0.183 0.000 1.058 172 Y CB 1.852 40.457 38.460 0.242 0.000 1.220 172 Y HN 0.808 nan 8.280 nan 0.000 0.455 173 H N 0.798 120.050 119.070 0.302 0.000 2.679 173 H HA 0.862 5.398 4.556 -0.033 0.000 0.360 173 H C -1.093 174.362 175.328 0.213 0.000 1.105 173 H CA -0.926 55.242 56.048 0.201 0.000 1.196 173 H CB 1.866 31.703 29.762 0.125 0.000 1.636 173 H HN 0.787 nan 8.280 nan 0.000 0.531 174 A N 1.656 124.648 122.820 0.286 0.000 2.594 174 A HA 0.850 5.150 4.320 -0.032 0.000 0.295 174 A C -0.720 177.027 177.584 0.271 0.000 1.071 174 A CA -0.204 51.999 52.037 0.277 0.000 0.685 174 A CB 1.746 20.916 19.000 0.282 0.000 1.285 174 A HN 0.929 nan 8.150 nan 0.000 0.405 175 G N -0.718 108.241 108.800 0.265 0.000 2.704 175 G HA2 0.698 4.639 3.960 -0.032 0.000 0.293 175 G HA3 0.698 4.639 3.960 -0.032 0.000 0.293 175 G C -2.209 172.860 174.900 0.281 0.000 1.421 175 G CA -0.462 44.797 45.100 0.265 0.000 0.870 175 G HN 1.579 nan 8.290 nan 0.000 0.492 176 L N 0.226 121.644 121.223 0.325 0.000 2.464 176 L HA 0.813 5.133 4.340 -0.032 0.000 0.266 176 L C -0.730 176.325 176.870 0.309 0.000 0.965 176 L CA -0.729 54.291 54.840 0.300 0.000 0.833 176 L CB 2.157 44.391 42.059 0.292 0.000 1.296 176 L HN 0.573 nan 8.230 nan 0.000 0.405 177 K N 3.540 124.118 120.400 0.296 0.000 2.371 177 K HA 0.471 4.772 4.320 -0.032 0.000 0.251 177 K C -2.176 174.605 176.600 0.301 0.000 0.934 177 K CA -0.703 55.744 56.287 0.266 0.000 0.798 177 K CB 1.897 34.489 32.500 0.153 0.000 1.204 177 K HN 0.637 nan 8.250 nan 0.000 0.427 178 Y N 1.994 122.344 120.300 0.083 0.000 2.391 178 Y HA 0.366 4.894 4.550 -0.036 0.000 0.341 178 Y C -1.376 174.493 175.900 -0.052 0.000 0.965 178 Y CA -0.482 57.521 58.100 -0.161 0.000 1.067 178 Y CB 1.855 40.095 38.460 -0.367 0.000 1.199 178 Y HN 0.606 nan 8.280 nan 0.000 0.450 179 E N 4.272 124.018 120.200 -0.757 0.000 2.256 179 E HA 0.315 4.646 4.350 -0.032 0.000 0.268 179 E C -1.702 174.491 176.600 -0.679 0.000 0.877 179 E CA -1.110 55.000 56.400 -0.484 0.000 0.757 179 E CB 1.970 31.537 29.700 -0.222 0.000 1.183 179 E HN 0.473 nan 8.360 nan 0.000 0.418 180 N N 0.983 119.480 118.700 -0.340 0.000 2.455 180 N HA 0.243 4.964 4.740 -0.032 0.000 0.285 180 N C -0.995 174.560 175.510 0.075 0.000 1.080 180 N CA 0.104 53.052 53.050 -0.170 0.000 0.932 180 N CB 1.793 40.195 38.487 -0.142 0.000 1.610 180 N HN 0.649 nan 8.380 nan 0.000 0.493 181 A N 2.268 125.118 122.820 0.049 0.000 2.462 181 A HA -0.010 4.291 4.320 -0.032 0.000 0.294 181 A C 1.507 179.146 177.584 0.091 0.000 1.461 181 A CA 2.457 54.558 52.037 0.107 0.000 0.765 181 A CB -1.998 17.122 19.000 0.201 0.000 1.071 181 A HN 1.985 nan 8.150 nan 0.000 0.401 182 G N -2.711 106.020 108.800 -0.115 0.000 2.299 182 G HA2 -0.263 3.677 3.960 -0.032 0.000 0.237 182 G HA3 -0.263 3.677 3.960 -0.032 0.000 0.237 182 G C 0.190 174.846 174.900 -0.406 0.000 1.027 182 G CA 0.334 45.138 45.100 -0.494 0.000 0.619 182 G HN 1.277 nan 8.290 nan 0.000 0.513 183 F N 1.557 121.549 119.950 0.070 0.000 2.429 183 F HA 0.609 5.088 4.527 -0.080 0.000 0.348 183 F C 0.632 176.485 175.800 0.089 0.000 1.109 183 F CA 0.110 58.178 58.000 0.113 0.000 1.232 183 F CB 0.627 39.703 39.000 0.126 0.000 1.157 183 F HN 0.307 nan 8.300 nan 0.000 0.564 184 F N 0.158 120.209 119.950 0.168 0.000 2.601 184 F HA 0.902 5.412 4.527 -0.027 0.000 0.309 184 F C -0.673 175.219 175.800 0.152 0.000 1.089 184 F CA -1.261 56.794 58.000 0.092 0.000 0.940 184 F CB 1.542 40.547 39.000 0.008 0.000 1.273 184 F HN 0.588 nan 8.300 nan 0.000 0.450 185 G N 2.183 111.169 108.800 0.310 0.000 2.701 185 G HA2 0.577 4.518 3.960 -0.032 0.000 0.300 185 G HA3 0.577 4.518 3.960 -0.032 0.000 0.300 185 G C -2.382 172.725 174.900 0.345 0.000 1.410 185 G CA -0.919 44.331 45.100 0.249 0.000 1.014 185 G HN 1.073 nan 8.290 nan 0.000 0.509 186 Q N 0.524 120.518 119.800 0.323 0.000 2.377 186 Q HA 0.589 4.910 4.340 -0.032 0.000 0.279 186 Q C -2.147 174.021 176.000 0.279 0.000 1.049 186 Q CA -1.150 54.829 55.803 0.294 0.000 0.825 186 Q CB 2.537 31.423 28.738 0.246 0.000 1.401 186 Q HN 0.606 nan 8.270 nan 0.000 0.404 187 Y N 1.431 121.838 120.300 0.178 0.000 2.360 187 Y HA 0.788 5.318 4.550 -0.034 0.000 0.337 187 Y C -1.523 174.466 175.900 0.149 0.000 1.039 187 Y CA -0.404 57.792 58.100 0.160 0.000 1.109 187 Y CB 1.920 40.471 38.460 0.151 0.000 1.201 187 Y HN 0.917 nan 8.280 nan 0.000 0.458 188 A N 3.764 126.110 122.820 -0.789 0.000 2.486 188 A HA 0.889 5.190 4.320 -0.032 0.000 0.300 188 A C -0.823 176.243 177.584 -0.863 0.000 1.048 188 A CA -0.096 51.588 52.037 -0.589 0.000 0.696 188 A CB 1.341 20.237 19.000 -0.173 0.000 1.278 188 A HN 1.290 nan 8.150 nan 0.000 0.405 189 G N -0.260 108.274 108.800 -0.443 0.000 2.645 189 G HA2 0.812 4.752 3.960 -0.032 0.000 0.292 189 G HA3 0.812 4.752 3.960 -0.032 0.000 0.292 189 G C -0.807 174.052 174.900 -0.068 0.000 1.415 189 G CA 0.167 45.114 45.100 -0.255 0.000 0.785 189 G HN 1.950 nan 8.290 nan 0.000 0.483 190 S N -1.381 114.229 115.700 -0.150 0.000 2.550 190 S HA 0.805 5.256 4.470 -0.032 0.000 0.270 190 S C -1.730 172.807 174.600 -0.105 0.000 1.145 190 S CA -0.768 57.316 58.200 -0.193 0.000 0.852 190 S CB 2.166 65.179 63.200 -0.312 0.000 1.119 190 S HN 1.432 nan 8.310 nan 0.000 0.465 191 F N 1.153 120.996 119.950 -0.177 0.000 2.556 191 F HA 0.807 5.314 4.527 -0.033 0.000 0.314 191 F C -0.928 174.898 175.800 0.044 0.000 1.106 191 F CA -0.334 57.623 58.000 -0.072 0.000 0.911 191 F CB 1.945 40.936 39.000 -0.015 0.000 1.190 191 F HN 1.105 nan 8.300 nan 0.000 0.448 192 A N 5.480 127.862 122.820 -0.731 0.000 2.385 192 A HA 0.473 4.774 4.320 -0.032 0.000 0.290 192 A C 0.257 177.327 177.584 -0.857 0.000 1.094 192 A CA -0.655 51.095 52.037 -0.477 0.000 0.729 192 A CB 1.565 20.507 19.000 -0.097 0.000 1.194 192 A HN 0.834 nan 8.150 nan 0.000 0.442 193 K N 1.551 121.587 120.400 -0.607 0.000 2.063 193 K HA -0.065 4.235 4.320 -0.032 0.000 0.208 193 K C -0.409 175.798 176.600 -0.654 0.000 1.048 193 K CA 1.990 57.975 56.287 -0.504 0.000 0.928 193 K CB -0.329 32.124 32.500 -0.079 0.000 0.713 193 K HN 0.693 nan 8.250 nan 0.000 0.442 194 Y N -1.655 118.589 120.300 -0.092 0.000 2.545 194 Y HA 0.663 5.193 4.550 -0.032 0.000 0.348 194 Y C -0.146 175.714 175.900 -0.067 0.000 1.002 194 Y CA -0.684 57.384 58.100 -0.054 0.000 1.039 194 Y CB 2.452 40.899 38.460 -0.022 0.000 1.271 194 Y HN 0.018 nan 8.280 nan 0.000 0.467 195 A N 0.913 123.780 122.820 0.077 0.000 2.493 195 A HA 0.796 5.097 4.320 -0.032 0.000 0.300 195 A C -2.157 175.388 177.584 -0.065 0.000 1.152 195 A CA -0.918 51.093 52.037 -0.044 0.000 0.643 195 A CB 1.675 20.566 19.000 -0.181 0.000 1.316 195 A HN 0.690 nan 8.150 nan 0.000 0.469 196 D N -0.566 119.754 120.400 -0.132 0.000 2.964 196 D HA 0.586 5.207 4.640 -0.032 0.000 0.234 196 D C -1.474 174.736 176.300 -0.150 0.000 1.223 196 D CA -0.203 53.738 54.000 -0.098 0.000 0.889 196 D CB 1.886 42.651 40.800 -0.058 0.000 1.609 196 D HN 0.271 nan 8.370 nan 0.000 0.523 197 L N 2.527 123.686 121.223 -0.106 0.000 2.346 197 L HA 0.484 4.805 4.340 -0.032 0.000 0.274 197 L C -0.029 176.856 176.870 0.024 0.000 1.007 197 L CA -0.904 53.874 54.840 -0.104 0.000 0.818 197 L CB 1.460 43.423 42.059 -0.160 0.000 1.284 197 L HN 0.500 nan 8.230 nan 0.000 0.424 198 N N -0.688 118.026 118.700 0.024 0.000 2.364 198 N HA 0.134 4.855 4.740 -0.032 0.000 0.264 198 N C 0.903 176.469 175.510 0.095 0.000 1.263 198 N CA 0.174 53.283 53.050 0.100 0.000 0.959 198 N CB -0.085 38.431 38.487 0.048 0.000 1.204 198 N HN 0.644 nan 8.380 nan 0.000 0.550 199 T N -4.639 109.983 114.554 0.113 0.000 3.007 199 T HA -0.067 4.264 4.350 -0.032 0.000 0.270 199 T C 0.315 175.103 174.700 0.147 0.000 1.107 199 T CA 0.896 63.044 62.100 0.080 0.000 1.118 199 T CB -0.378 68.526 68.868 0.060 0.000 0.889 199 T HN 0.413 nan 8.240 nan 0.000 0.506 200 D N 1.546 122.003 120.400 0.096 0.000 2.336 200 D HA 0.399 5.020 4.640 -0.032 0.000 0.229 200 D C 1.314 177.689 176.300 0.124 0.000 1.061 200 D CA 0.698 54.763 54.000 0.107 0.000 0.875 200 D CB -0.234 40.584 40.800 0.031 0.000 0.904 200 D HN 0.592 nan 8.370 nan 0.000 0.525 201 A N 0.797 123.667 122.820 0.082 0.000 2.832 201 A HA -0.284 4.017 4.320 -0.032 0.000 0.280 201 A C 0.169 177.763 177.584 0.017 0.000 1.464 201 A CA 0.838 52.881 52.037 0.011 0.000 0.804 201 A CB -2.176 16.822 19.000 -0.002 0.000 1.020 201 A HN 0.371 nan 8.150 nan 0.000 0.563 202 E N -0.711 119.492 120.200 0.005 0.000 2.204 202 E HA 0.480 4.811 4.350 -0.032 0.000 0.276 202 E C 0.287 176.856 176.600 -0.052 0.000 0.974 202 E CA -1.007 55.392 56.400 -0.001 0.000 0.815 202 E CB 0.891 30.595 29.700 0.006 0.000 1.119 202 E HN 0.458 nan 8.360 nan 0.000 0.393 203 R N 1.400 121.862 120.500 -0.063 0.000 2.449 203 R HA 0.118 4.439 4.340 -0.032 0.000 0.296 203 R C -0.106 176.161 176.300 -0.056 0.000 1.047 203 R CA -0.096 55.940 56.100 -0.107 0.000 1.018 203 R CB 0.272 30.526 30.300 -0.077 0.000 0.962 203 R HN 0.349 nan 8.270 nan 0.000 0.428 204 V N 0.160 120.036 119.914 -0.064 0.000 3.113 204 V HA 0.806 4.907 4.120 -0.032 0.000 0.316 204 V C 0.038 176.107 176.094 -0.042 0.000 1.125 204 V CA -1.364 60.911 62.300 -0.041 0.000 1.026 204 V CB 1.748 33.550 31.823 -0.035 0.000 1.080 204 V HN 0.822 nan 8.190 nan 0.000 0.444 205 A N 1.394 124.195 122.820 -0.031 0.000 2.445 205 A HA 0.554 4.855 4.320 -0.032 0.000 0.242 205 A C 0.335 177.899 177.584 -0.034 0.000 1.075 205 A CA -0.168 51.851 52.037 -0.029 0.000 0.777 205 A CB -0.045 18.942 19.000 -0.022 0.000 1.013 205 A HN 1.456 nan 8.150 nan 0.000 0.493 206 V N 3.545 123.440 119.914 -0.032 0.000 2.814 206 V HA -0.035 4.065 4.120 -0.032 0.000 0.307 206 V C 0.935 177.009 176.094 -0.033 0.000 1.089 206 V CA 0.924 63.205 62.300 -0.033 0.000 1.212 206 V CB -0.302 31.505 31.823 -0.027 0.000 0.912 206 V HN 1.110 nan 8.190 nan 0.000 0.497 207 N N 0.567 119.243 118.700 -0.039 0.000 2.936 207 N HA -0.164 4.556 4.740 -0.032 0.000 0.236 207 N C 0.521 176.006 175.510 -0.041 0.000 0.930 207 N CA 1.261 54.288 53.050 -0.038 0.000 0.966 207 N CB -1.406 37.065 38.487 -0.028 0.000 1.090 207 N HN 0.772 nan 8.380 nan 0.000 0.592 208 T N 1.425 115.952 114.554 -0.045 0.000 2.937 208 T HA 0.331 4.661 4.350 -0.032 0.000 0.316 208 T C 0.996 175.661 174.700 -0.060 0.000 1.079 208 T CA 0.465 62.538 62.100 -0.045 0.000 1.131 208 T CB 0.833 69.676 68.868 -0.042 0.000 1.000 208 T HN 0.392 nan 8.240 nan 0.000 0.549 209 A N 3.120 125.910 122.820 -0.050 0.000 2.520 209 A HA 0.282 4.582 4.320 -0.032 0.000 0.245 209 A C 0.974 178.510 177.584 -0.081 0.000 1.072 209 A CA -0.202 51.800 52.037 -0.058 0.000 0.761 209 A CB -0.768 18.209 19.000 -0.038 0.000 1.004 209 A HN 1.039 nan 8.150 nan 0.000 0.499 210 N N -0.827 117.801 118.700 -0.121 0.000 2.753 210 N HA -0.202 4.519 4.740 -0.032 0.000 0.251 210 N C 0.245 175.551 175.510 -0.340 0.000 1.097 210 N CA 0.560 53.492 53.050 -0.197 0.000 0.786 210 N CB -1.641 36.808 38.487 -0.063 0.000 1.137 210 N HN 1.170 nan 8.380 nan 0.000 0.566 211 A N 0.487 123.151 122.820 -0.260 0.000 2.425 211 A HA 0.297 4.598 4.320 -0.032 0.000 0.242 211 A C 0.019 177.354 177.584 -0.416 0.000 1.077 211 A CA 0.300 52.205 52.037 -0.221 0.000 0.781 211 A CB 0.309 19.239 19.000 -0.116 0.000 1.020 211 A HN 0.353 nan 8.150 nan 0.000 0.494 212 H N 1.214 120.264 119.070 -0.033 0.000 2.547 212 H HA 0.348 4.885 4.556 -0.032 0.000 0.342 212 H C -2.692 172.628 175.328 -0.013 0.000 1.048 212 H CA -1.647 54.391 56.048 -0.016 0.000 1.204 212 H CB 1.529 31.274 29.762 -0.028 0.000 1.493 212 H HN 0.384 nan 8.280 nan 0.000 0.511 213 P HA 0.060 nan 4.420 nan 0.000 0.280 213 P C -0.443 176.928 177.300 0.119 0.000 1.244 213 P CA -0.328 62.818 63.100 0.075 0.000 0.784 213 P CB 1.226 32.966 31.700 0.066 0.000 0.913 214 V N 0.206 120.179 119.914 0.098 0.000 3.102 214 V HA 0.717 4.818 4.120 -0.032 0.000 0.312 214 V C -0.788 175.362 176.094 0.095 0.000 1.135 214 V CA -1.053 61.313 62.300 0.109 0.000 1.022 214 V CB 2.436 34.317 31.823 0.098 0.000 1.056 214 V HN 0.357 nan 8.190 nan 0.000 0.436 215 K N 0.322 120.746 120.400 0.040 0.000 2.385 215 K HA 0.475 4.776 4.320 -0.032 0.000 0.248 215 K C -1.003 175.538 176.600 -0.099 0.000 0.955 215 K CA -0.285 55.933 56.287 -0.114 0.000 0.816 215 K CB 1.573 34.005 32.500 -0.113 0.000 1.250 215 K HN 0.945 nan 8.250 nan 0.000 0.434 216 D N 2.017 122.290 120.400 -0.212 0.000 2.697 216 D HA -0.256 4.365 4.640 -0.032 0.000 0.238 216 D C -1.187 175.098 176.300 -0.026 0.000 1.152 216 D CA 0.907 54.862 54.000 -0.074 0.000 0.666 216 D CB -1.172 39.700 40.800 0.120 0.000 1.037 216 D HN 0.418 nan 8.370 nan 0.000 0.423 217 Y N 1.764 121.876 120.300 -0.313 0.000 2.486 217 Y HA 0.257 4.788 4.550 -0.032 0.000 0.348 217 Y C 0.571 176.379 175.900 -0.153 0.000 1.000 217 Y CA -0.254 57.737 58.100 -0.181 0.000 1.253 217 Y CB 0.422 38.785 38.460 -0.163 0.000 1.140 217 Y HN 0.144 nan 8.280 nan 0.000 0.526 218 Q N 4.403 123.958 119.800 -0.408 0.000 2.365 218 Q HA 0.810 5.131 4.340 -0.032 0.000 0.269 218 Q C -2.043 173.669 176.000 -0.480 0.000 1.061 218 Q CA -1.215 54.421 55.803 -0.278 0.000 0.816 218 Q CB 2.557 31.405 28.738 0.184 0.000 1.325 218 Q HN 0.397 nan 8.270 nan 0.000 0.446 219 V N 1.899 121.522 119.914 -0.485 0.000 2.623 219 V HA 0.419 4.520 4.120 -0.032 0.000 0.304 219 V C -1.390 174.480 176.094 -0.374 0.000 1.054 219 V CA -0.744 61.353 62.300 -0.338 0.000 0.882 219 V CB 1.689 33.334 31.823 -0.295 0.000 1.002 219 V HN 0.831 nan 8.190 nan 0.000 0.424 220 H N 2.987 122.105 119.070 0.079 0.000 2.600 220 H HA 0.794 5.331 4.556 -0.033 0.000 0.357 220 H C -0.330 175.030 175.328 0.053 0.000 1.106 220 H CA -0.587 55.534 56.048 0.122 0.000 1.193 220 H CB 1.861 31.825 29.762 0.336 0.000 1.594 220 H HN 0.599 nan 8.280 nan 0.000 0.526 221 R N 2.640 123.130 120.500 -0.017 0.000 2.574 221 R HA 0.626 4.947 4.340 -0.032 0.000 0.288 221 R C -2.031 174.284 176.300 0.025 0.000 1.004 221 R CA -0.743 55.370 56.100 0.022 0.000 0.895 221 R CB 1.579 31.869 30.300 -0.018 0.000 1.191 221 R HN 0.452 nan 8.270 nan 0.000 0.444 222 V N 4.511 124.509 119.914 0.140 0.000 2.604 222 V HA 0.555 4.656 4.120 -0.032 0.000 0.305 222 V C -0.698 175.493 176.094 0.161 0.000 1.043 222 V CA -0.692 61.714 62.300 0.177 0.000 0.888 222 V CB 2.056 34.002 31.823 0.205 0.000 0.995 222 V HN 0.525 nan 8.190 nan 0.000 0.429 223 V N 2.846 122.872 119.914 0.185 0.000 2.709 223 V HA 0.969 5.070 4.120 -0.032 0.000 0.308 223 V C -0.069 176.135 176.094 0.183 0.000 1.062 223 V CA -0.471 61.958 62.300 0.216 0.000 0.901 223 V CB 1.697 33.700 31.823 0.300 0.000 1.003 223 V HN 1.094 nan 8.190 nan 0.000 0.425 224 A N 2.422 125.247 122.820 0.010 0.000 2.539 224 A HA 1.077 5.378 4.320 -0.032 0.000 0.296 224 A C -0.042 177.152 177.584 -0.651 0.000 1.073 224 A CA 0.050 51.900 52.037 -0.311 0.000 0.700 224 A CB 2.172 21.102 19.000 -0.116 0.000 1.296 224 A HN 1.817 nan 8.150 nan 0.000 0.405 225 G N -0.930 107.144 108.800 -1.211 0.000 2.441 225 G HA2 0.499 4.439 3.960 -0.032 0.000 0.225 225 G HA3 0.499 4.439 3.960 -0.032 0.000 0.225 225 G C -2.042 172.497 174.900 -0.601 0.000 1.200 225 G CA 0.110 44.733 45.100 -0.795 0.000 0.947 225 G HN 1.786 nan 8.290 nan 0.000 0.484 226 Y N 0.834 120.866 120.300 -0.448 0.000 2.479 226 Y HA 0.628 5.205 4.550 0.045 0.000 0.338 226 Y C -1.961 173.855 175.900 -0.141 0.000 1.055 226 Y CA -0.831 57.045 58.100 -0.374 0.000 1.023 226 Y CB 2.702 40.797 38.460 -0.608 0.000 1.287 226 Y HN 0.546 nan 8.280 nan 0.000 0.447 227 D N 4.691 124.776 120.400 -0.524 0.000 2.364 227 D HA 0.676 5.297 4.640 -0.032 0.000 0.251 227 D C -1.553 174.448 176.300 -0.498 0.000 1.282 227 D CA 0.272 54.133 54.000 -0.231 0.000 0.927 227 D CB 0.554 41.414 40.800 0.100 0.000 1.267 227 D HN 0.886 nan 8.370 nan 0.000 0.531 228 A N 2.433 124.899 122.820 -0.591 0.000 2.549 228 A HA 0.525 4.826 4.320 -0.032 0.000 0.291 228 A C -0.469 177.004 177.584 -0.184 0.000 1.034 228 A CA -0.739 51.042 52.037 -0.427 0.000 0.655 228 A CB 0.634 19.304 19.000 -0.551 0.000 1.299 228 A HN 0.253 nan 8.150 nan 0.000 0.427 229 N N 1.127 119.757 118.700 -0.116 0.000 2.725 229 N HA -0.193 4.528 4.740 -0.032 0.000 0.251 229 N C -0.246 175.162 175.510 -0.170 0.000 1.031 229 N CA 1.643 54.656 53.050 -0.062 0.000 0.720 229 N CB -0.792 37.732 38.487 0.061 0.000 0.930 229 N HN 0.837 nan 8.380 nan 0.000 0.543 230 D N -2.818 117.404 120.400 -0.298 0.000 2.837 230 D HA -0.224 4.397 4.640 -0.032 0.000 0.195 230 D C 0.149 175.983 176.300 -0.776 0.000 1.033 230 D CA 1.205 54.846 54.000 -0.599 0.000 1.021 230 D CB -0.909 39.383 40.800 -0.846 0.000 1.101 230 D HN 0.504 nan 8.370 nan 0.000 0.431 231 L N 0.442 121.466 121.223 -0.332 0.000 2.317 231 L HA 0.580 4.901 4.340 -0.032 0.000 0.281 231 L C -1.104 175.825 176.870 0.098 0.000 1.024 231 L CA -0.853 53.962 54.840 -0.041 0.000 0.810 231 L CB 1.374 43.566 42.059 0.222 0.000 1.240 231 L HN 0.025 nan 8.230 nan 0.000 0.427 232 Y N 4.761 125.063 120.300 0.003 0.000 2.361 232 Y HA 0.684 5.219 4.550 -0.025 0.000 0.337 232 Y C -1.548 174.410 175.900 0.097 0.000 0.965 232 Y CA -0.724 57.392 58.100 0.027 0.000 1.091 232 Y CB 1.825 40.260 38.460 -0.043 0.000 1.182 232 Y HN 0.520 nan 8.280 nan 0.000 0.450 233 V N 5.685 125.320 119.914 -0.466 0.000 2.686 233 V HA 0.764 4.864 4.120 -0.032 0.000 0.306 233 V C -1.609 174.195 176.094 -0.482 0.000 1.065 233 V CA -0.159 61.945 62.300 -0.326 0.000 0.894 233 V CB 2.038 33.809 31.823 -0.087 0.000 1.004 233 V HN 0.790 nan 8.190 nan 0.000 0.424 234 S N 4.752 120.298 115.700 -0.258 0.000 2.547 234 S HA 0.827 5.277 4.470 -0.032 0.000 0.281 234 S C -1.163 173.470 174.600 0.054 0.000 1.118 234 S CA -0.111 58.050 58.200 -0.065 0.000 0.947 234 S CB 1.644 64.922 63.200 0.131 0.000 1.053 234 S HN 1.865 nan 8.310 nan 0.000 0.482 235 V N 1.878 121.823 119.914 0.051 0.000 2.588 235 V HA 1.041 5.142 4.120 -0.032 0.000 0.304 235 V C -0.322 175.845 176.094 0.122 0.000 1.042 235 V CA -0.655 61.702 62.300 0.096 0.000 0.877 235 V CB 0.955 32.820 31.823 0.070 0.000 0.996 235 V HN 1.170 nan 8.190 nan 0.000 0.425 236 A N 3.162 126.073 122.820 0.151 0.000 2.414 236 A HA 1.011 5.311 4.320 -0.032 0.000 0.306 236 A C 0.018 177.700 177.584 0.164 0.000 1.054 236 A CA -0.176 51.957 52.037 0.158 0.000 0.724 236 A CB 1.760 20.861 19.000 0.168 0.000 1.267 236 A HN 1.936 nan 8.150 nan 0.000 0.418 237 G N 0.090 108.988 108.800 0.163 0.000 2.495 237 G HA2 0.586 4.527 3.960 -0.032 0.000 0.318 237 G HA3 0.586 4.527 3.960 -0.032 0.000 0.318 237 G C -0.953 174.059 174.900 0.188 0.000 1.257 237 G CA -0.392 44.817 45.100 0.181 0.000 0.962 237 G HN 0.849 nan 8.290 nan 0.000 0.483 238 Q N 0.306 120.234 119.800 0.214 0.000 2.359 238 Q HA 0.574 4.895 4.340 -0.032 0.000 0.274 238 Q C -2.258 173.912 176.000 0.284 0.000 1.074 238 Q CA -0.966 54.967 55.803 0.217 0.000 0.810 238 Q CB 2.735 31.574 28.738 0.169 0.000 1.342 238 Q HN 0.615 nan 8.270 nan 0.000 0.427 239 Y N 1.839 122.229 120.300 0.149 0.000 2.406 239 Y HA 0.465 4.995 4.550 -0.032 0.000 0.340 239 Y C -1.592 174.393 175.900 0.141 0.000 0.975 239 Y CA -0.420 57.766 58.100 0.143 0.000 1.056 239 Y CB 1.938 40.475 38.460 0.128 0.000 1.210 239 Y HN 0.650 nan 8.280 nan 0.000 0.448 240 E N 4.323 124.223 120.200 -0.499 0.000 2.248 240 E HA 0.841 5.172 4.350 -0.032 0.000 0.267 240 E C -1.497 174.728 176.600 -0.626 0.000 0.877 240 E CA -1.144 55.000 56.400 -0.428 0.000 0.759 240 E CB 2.081 31.693 29.700 -0.147 0.000 1.182 240 E HN 0.716 nan 8.360 nan 0.000 0.418 241 A N 1.714 124.291 122.820 -0.406 0.000 2.520 241 A HA 0.904 5.204 4.320 -0.032 0.000 0.298 241 A C -1.504 176.093 177.584 0.022 0.000 1.051 241 A CA -0.334 51.580 52.037 -0.206 0.000 0.690 241 A CB 1.751 20.652 19.000 -0.165 0.000 1.281 241 A HN 0.651 nan 8.150 nan 0.000 0.402 242 A N 1.287 124.169 122.820 0.104 0.000 2.610 242 A HA 0.793 5.094 4.320 -0.032 0.000 0.291 242 A C -1.174 176.420 177.584 0.018 0.000 1.086 242 A CA -0.703 51.423 52.037 0.148 0.000 0.677 242 A CB 1.149 20.336 19.000 0.312 0.000 1.278 242 A HN 0.707 nan 8.150 nan 0.000 0.414 243 K N 1.364 121.755 120.400 -0.015 0.000 2.159 243 K HA 0.311 4.612 4.320 -0.032 0.000 0.266 243 K C -0.076 176.448 176.600 -0.127 0.000 0.975 243 K CA -0.819 55.395 56.287 -0.122 0.000 0.865 243 K CB 1.137 33.608 32.500 -0.049 0.000 1.087 243 K HN 0.676 nan 8.250 nan 0.000 0.446 244 N N 2.020 120.547 118.700 -0.287 0.000 2.359 244 N HA -0.122 4.598 4.740 -0.032 0.000 0.261 244 N C -0.442 175.093 175.510 0.043 0.000 1.267 244 N CA 0.735 53.756 53.050 -0.049 0.000 0.864 244 N CB 0.427 38.875 38.487 -0.065 0.000 1.063 244 N HN 0.565 nan 8.380 nan 0.000 0.474 245 N N 1.841 120.606 118.700 0.108 0.000 2.299 245 N HA 0.081 4.802 4.740 -0.032 0.000 0.246 245 N C -1.060 174.513 175.510 0.104 0.000 1.254 245 N CA -0.242 52.878 53.050 0.116 0.000 0.879 245 N CB 0.430 39.020 38.487 0.173 0.000 1.214 245 N HN 0.572 nan 8.380 nan 0.000 0.510 246 E N 0.123 120.386 120.200 0.105 0.000 2.227 246 E HA 0.205 4.535 4.350 -0.032 0.000 0.282 246 E C -0.489 176.153 176.600 0.069 0.000 1.015 246 E CA -0.618 55.837 56.400 0.091 0.000 0.823 246 E CB 1.098 30.874 29.700 0.128 0.000 1.081 246 E HN -0.057 nan 8.360 nan 0.000 0.396 247 V N 4.354 124.298 119.914 0.051 0.000 2.458 247 V HA 0.387 4.488 4.120 -0.032 0.000 0.287 247 V C 0.858 176.977 176.094 0.042 0.000 1.009 247 V CA 1.196 63.520 62.300 0.040 0.000 1.091 247 V CB -0.161 31.679 31.823 0.028 0.000 0.960 247 V HN 0.889 nan 8.190 nan 0.000 0.476 248 G N 3.416 112.241 108.800 0.041 0.000 2.343 248 G HA2 0.190 4.131 3.960 -0.032 0.000 0.289 248 G HA3 0.190 4.131 3.960 -0.032 0.000 0.289 248 G C 0.443 175.366 174.900 0.038 0.000 1.295 248 G CA 0.136 45.259 45.100 0.040 0.000 0.869 248 G HN 0.593 nan 8.290 nan 0.000 0.522 249 S N -1.057 114.664 115.700 0.036 0.000 2.387 249 S HA -0.170 4.281 4.470 -0.032 0.000 0.230 249 S C 2.182 176.801 174.600 0.032 0.000 1.035 249 S CA 2.689 60.908 58.200 0.032 0.000 1.014 249 S CB -0.468 62.751 63.200 0.032 0.000 0.836 249 S HN 1.192 nan 8.310 nan 0.000 0.466 250 I N -0.363 120.230 120.570 0.039 0.000 3.928 250 I HA 0.438 4.589 4.170 -0.032 0.000 0.335 250 I C 0.466 176.597 176.117 0.025 0.000 1.325 250 I CA -0.569 60.751 61.300 0.034 0.000 1.107 250 I CB -0.680 37.348 38.000 0.047 0.000 1.014 250 I HN -0.022 nan 8.210 nan 0.000 0.400 251 K N 2.123 122.542 120.400 0.032 0.000 2.489 251 K HA 0.311 4.612 4.320 -0.032 0.000 0.278 251 K C 1.427 178.033 176.600 0.010 0.000 1.000 251 K CA 1.301 57.605 56.287 0.029 0.000 1.012 251 K CB -0.002 32.523 32.500 0.040 0.000 0.903 251 K HN 0.523 nan 8.250 nan 0.000 0.485 252 G N 2.862 111.660 108.800 -0.004 0.000 2.241 252 G HA2 -0.279 3.661 3.960 -0.032 0.000 0.244 252 G HA3 -0.279 3.661 3.960 -0.032 0.000 0.244 252 G C -0.226 174.643 174.900 -0.053 0.000 0.998 252 G CA 0.202 45.292 45.100 -0.016 0.000 0.621 252 G HN 0.581 nan 8.290 nan 0.000 0.519 253 K N 0.788 121.141 120.400 -0.079 0.000 2.202 253 K HA 0.460 4.761 4.320 -0.032 0.000 0.264 253 K C 0.345 176.802 176.600 -0.237 0.000 1.010 253 K CA -0.314 55.908 56.287 -0.108 0.000 0.940 253 K CB 0.646 33.106 32.500 -0.068 0.000 0.983 253 K HN -0.042 nan 8.250 nan 0.000 0.475 254 K N 2.663 122.959 120.400 -0.173 0.000 2.234 254 K HA 0.153 4.454 4.320 -0.032 0.000 0.282 254 K C -0.625 175.860 176.600 -0.191 0.000 1.039 254 K CA -0.396 55.782 56.287 -0.181 0.000 0.928 254 K CB 0.736 33.207 32.500 -0.047 0.000 1.039 254 K HN 0.576 nan 8.250 nan 0.000 0.470 255 H N 2.192 121.255 119.070 -0.013 0.000 2.463 255 H HA 0.325 4.862 4.556 -0.032 0.000 0.332 255 H C 0.097 175.389 175.328 -0.060 0.000 1.127 255 H CA -0.523 55.492 56.048 -0.055 0.000 1.238 255 H CB 1.615 31.330 29.762 -0.078 0.000 1.478 255 H HN 0.658 nan 8.280 nan 0.000 0.499 256 E N 1.552 121.776 120.200 0.039 0.000 2.388 256 E HA 0.452 4.783 4.350 -0.032 0.000 0.280 256 E C -1.599 174.974 176.600 -0.045 0.000 1.019 256 E CA -0.994 55.375 56.400 -0.051 0.000 0.806 256 E CB 2.711 32.420 29.700 0.015 0.000 1.246 256 E HN 0.543 nan 8.360 nan 0.000 0.443 257 Q N 0.991 120.743 119.800 -0.080 0.000 2.386 257 Q HA 0.360 4.681 4.340 -0.032 0.000 0.274 257 Q C -1.745 174.322 176.000 0.110 0.000 1.011 257 Q CA -0.560 55.267 55.803 0.041 0.000 0.867 257 Q CB 2.754 31.510 28.738 0.030 0.000 1.409 257 Q HN 0.672 nan 8.270 nan 0.000 0.395 258 T N 2.990 117.693 114.554 0.250 0.000 2.823 258 T HA 0.496 4.827 4.350 -0.032 0.000 0.279 258 T C -1.064 173.877 174.700 0.402 0.000 0.998 258 T CA -0.482 61.821 62.100 0.338 0.000 0.994 258 T CB 1.333 70.366 68.868 0.276 0.000 0.960 258 T HN 0.440 nan 8.240 nan 0.000 0.448 259 Q N 1.275 121.267 119.800 0.321 0.000 2.413 259 Q HA 0.789 5.109 4.340 -0.032 0.000 0.276 259 Q C -1.000 175.154 176.000 0.256 0.000 1.099 259 Q CA -1.169 54.778 55.803 0.241 0.000 0.814 259 Q CB 2.734 31.602 28.738 0.216 0.000 1.379 259 Q HN 0.578 nan 8.270 nan 0.000 0.436 260 V N -2.508 117.516 119.914 0.184 0.000 2.962 260 V HA 1.040 5.141 4.120 -0.032 0.000 0.313 260 V C -1.214 174.947 176.094 0.111 0.000 1.099 260 V CA -0.847 61.568 62.300 0.191 0.000 0.971 260 V CB 1.677 33.661 31.823 0.268 0.000 1.028 260 V HN 0.911 nan 8.190 nan 0.000 0.430 261 A N 1.792 124.700 122.820 0.147 0.000 2.574 261 A HA 1.067 5.367 4.320 -0.032 0.000 0.297 261 A C -0.490 177.209 177.584 0.191 0.000 1.062 261 A CA -0.201 51.922 52.037 0.144 0.000 0.686 261 A CB 1.740 20.834 19.000 0.156 0.000 1.285 261 A HN 2.604 nan 8.150 nan 0.000 0.403 262 A N 0.723 123.680 122.820 0.229 0.000 2.486 262 A HA 0.915 5.216 4.320 -0.032 0.000 0.300 262 A C -0.567 177.177 177.584 0.266 0.000 1.048 262 A CA -0.432 51.744 52.037 0.231 0.000 0.696 262 A CB 1.643 20.782 19.000 0.231 0.000 1.278 262 A HN 1.100 nan 8.150 nan 0.000 0.405 263 T N 0.800 115.500 114.554 0.243 0.000 2.916 263 T HA 0.747 5.078 4.350 -0.032 0.000 0.298 263 T C -0.544 174.296 174.700 0.232 0.000 1.031 263 T CA 0.146 62.421 62.100 0.291 0.000 0.993 263 T CB 1.716 70.796 68.868 0.355 0.000 1.045 263 T HN 1.630 nan 8.240 nan 0.000 0.454 264 A N 1.750 124.716 122.820 0.242 0.000 2.386 264 A HA 1.008 5.309 4.320 -0.032 0.000 0.311 264 A C -0.858 176.867 177.584 0.234 0.000 1.068 264 A CA -0.758 51.407 52.037 0.212 0.000 0.743 264 A CB 1.457 20.555 19.000 0.163 0.000 1.258 264 A HN 1.227 nan 8.150 nan 0.000 0.429 265 A N 0.611 123.577 122.820 0.243 0.000 2.572 265 A HA 0.753 5.053 4.320 -0.032 0.000 0.295 265 A C -1.869 175.822 177.584 0.179 0.000 1.072 265 A CA -0.369 51.771 52.037 0.172 0.000 0.691 265 A CB 1.139 20.172 19.000 0.054 0.000 1.291 265 A HN 1.512 nan 8.150 nan 0.000 0.404 266 Y N 0.654 120.949 120.300 -0.009 0.000 2.421 266 Y HA 0.594 5.118 4.550 -0.043 0.000 0.339 266 Y C 0.080 175.814 175.900 -0.276 0.000 0.996 266 Y CA -0.462 57.533 58.100 -0.174 0.000 1.046 266 Y CB 1.661 39.950 38.460 -0.284 0.000 1.226 266 Y HN 0.808 nan 8.280 nan 0.000 0.445 267 R N 5.654 125.750 120.500 -0.674 0.000 2.216 267 R HA 0.328 4.649 4.340 -0.032 0.000 0.332 267 R C -1.828 174.217 176.300 -0.426 0.000 1.056 267 R CA -0.161 55.689 56.100 -0.417 0.000 0.901 267 R CB 0.083 30.168 30.300 -0.358 0.000 1.039 267 R HN 0.606 nan 8.270 nan 0.000 0.456 268 F N 5.549 125.531 119.950 0.053 0.000 2.318 268 F HA 0.310 4.820 4.527 -0.029 0.000 0.356 268 F C 1.332 177.148 175.800 0.026 0.000 1.109 268 F CA 0.491 58.548 58.000 0.095 0.000 1.234 268 F CB 1.304 40.370 39.000 0.111 0.000 1.545 268 F HN 0.989 nan 8.300 nan 0.000 0.534 269 G N 2.440 111.309 108.800 0.115 0.000 2.687 269 G HA2 -0.382 3.559 3.960 -0.032 0.000 0.303 269 G HA3 -0.382 3.559 3.960 -0.032 0.000 0.303 269 G C 1.089 176.007 174.900 0.030 0.000 1.209 269 G CA 0.470 45.612 45.100 0.069 0.000 0.968 269 G HN 0.442 nan 8.290 nan 0.000 0.549 270 N N 0.681 119.406 118.700 0.041 0.000 2.205 270 N HA 0.298 5.019 4.740 -0.032 0.000 0.201 270 N C 0.069 175.566 175.510 -0.020 0.000 1.128 270 N CA 0.795 53.848 53.050 0.005 0.000 0.867 270 N CB 1.186 39.679 38.487 0.010 0.000 0.996 270 N HN 0.425 nan 8.380 nan 0.000 0.503 271 V N 1.111 121.031 119.914 0.010 0.000 2.435 271 V HA 0.396 4.497 4.120 -0.032 0.000 0.290 271 V C 0.058 176.140 176.094 -0.019 0.000 1.030 271 V CA -0.458 61.793 62.300 -0.082 0.000 0.881 271 V CB 1.774 33.579 31.823 -0.029 0.000 0.983 271 V HN -0.071 nan 8.190 nan 0.000 0.445 272 T N 7.316 121.789 114.554 -0.136 0.000 2.815 272 T HA 0.468 4.798 4.350 -0.032 0.000 0.289 272 T C -2.786 171.877 174.700 -0.062 0.000 1.000 272 T CA -1.149 60.911 62.100 -0.066 0.000 0.958 272 T CB 1.922 70.707 68.868 -0.138 0.000 0.944 272 T HN 0.435 nan 8.240 nan 0.000 0.442 273 P HA 0.567 nan 4.420 nan 0.000 0.286 273 P C -0.626 176.742 177.300 0.113 0.000 1.261 273 P CA -0.851 62.311 63.100 0.104 0.000 0.821 273 P CB 1.350 33.165 31.700 0.193 0.000 1.013 274 R N 0.976 121.559 120.500 0.138 0.000 2.668 274 R HA 0.686 5.007 4.340 -0.032 0.000 0.272 274 R C -2.162 174.361 176.300 0.372 0.000 1.019 274 R CA -0.898 55.289 56.100 0.145 0.000 0.894 274 R CB 2.048 32.245 30.300 -0.173 0.000 1.228 274 R HN 0.320 nan 8.270 nan 0.000 0.460 275 V N 2.412 122.554 119.914 0.380 0.000 2.760 275 V HA 0.694 4.794 4.120 -0.032 0.000 0.309 275 V C -1.433 174.947 176.094 0.477 0.000 1.077 275 V CA -0.217 62.344 62.300 0.435 0.000 0.910 275 V CB 2.472 34.466 31.823 0.284 0.000 1.008 275 V HN 0.881 nan 8.190 nan 0.000 0.424 276 S N 5.040 121.041 115.700 0.501 0.000 2.548 276 S HA 0.740 5.190 4.470 -0.032 0.000 0.286 276 S C -1.755 173.060 174.600 0.359 0.000 1.098 276 S CA -0.416 58.054 58.200 0.449 0.000 0.930 276 S CB 1.771 65.329 63.200 0.596 0.000 1.070 276 S HN 0.872 nan 8.310 nan 0.000 0.480 277 Y N 1.095 121.512 120.300 0.195 0.000 2.524 277 Y HA 0.746 5.277 4.550 -0.032 0.000 0.347 277 Y C -1.026 174.968 175.900 0.156 0.000 1.005 277 Y CA -0.563 57.625 58.100 0.148 0.000 1.025 277 Y CB 1.282 39.807 38.460 0.108 0.000 1.275 277 Y HN 0.855 nan 8.280 nan 0.000 0.460 278 A N 3.710 126.079 122.820 -0.752 0.000 2.572 278 A HA 0.642 4.943 4.320 -0.032 0.000 0.295 278 A C -2.373 174.746 177.584 -0.773 0.000 1.072 278 A CA -0.571 51.156 52.037 -0.518 0.000 0.691 278 A CB 1.383 20.384 19.000 0.002 0.000 1.291 278 A HN 0.942 nan 8.150 nan 0.000 0.404 279 H N -0.148 118.452 119.070 -0.783 0.000 2.856 279 H HA 0.597 5.134 4.556 -0.032 0.000 0.355 279 H C -0.134 174.529 175.328 -1.108 0.000 1.079 279 H CA 0.442 55.882 56.048 -1.012 0.000 1.240 279 H CB 1.846 31.161 29.762 -0.745 0.000 1.701 279 H HN 1.010 nan 8.280 nan 0.000 0.527 280 G N 4.171 111.734 108.800 -2.062 0.000 2.370 280 G HA2 0.421 4.361 3.960 -0.032 0.000 0.317 280 G HA3 0.421 4.361 3.960 -0.032 0.000 0.317 280 G C -0.970 173.365 174.900 -0.942 0.000 1.162 280 G CA -0.461 44.007 45.100 -1.054 0.000 0.922 280 G HN 0.378 nan 8.290 nan 0.000 0.454 281 F N 0.687 120.475 119.950 -0.270 0.000 2.403 281 F HA 0.313 4.820 4.527 -0.034 0.000 0.320 281 F C 1.348 177.146 175.800 -0.004 0.000 1.176 281 F CA -0.283 57.682 58.000 -0.058 0.000 1.206 281 F CB 0.974 40.030 39.000 0.094 0.000 1.235 281 F HN 0.219 nan 8.300 nan 0.000 0.565 282 K N 1.408 121.957 120.400 0.248 0.000 2.511 282 K HA 0.268 4.569 4.320 -0.032 0.000 0.280 282 K C -0.039 176.668 176.600 0.178 0.000 1.008 282 K CA -0.275 56.125 56.287 0.187 0.000 1.050 282 K CB 0.177 32.776 32.500 0.165 0.000 0.889 282 K HN 0.659 nan 8.250 nan 0.000 0.484 283 A N 3.547 126.463 122.820 0.161 0.000 2.351 283 A HA 0.140 4.441 4.320 -0.032 0.000 0.257 283 A C -0.154 177.465 177.584 0.059 0.000 1.087 283 A CA -0.286 51.788 52.037 0.061 0.000 0.798 283 A CB 0.398 19.320 19.000 -0.131 0.000 1.033 283 A HN 0.715 nan 8.150 nan 0.000 0.488 284 K N 1.062 121.483 120.400 0.036 0.000 2.211 284 K HA 0.544 4.844 4.320 -0.032 0.000 0.275 284 K C -1.504 175.122 176.600 0.044 0.000 1.024 284 K CA -0.252 56.066 56.287 0.050 0.000 0.887 284 K CB 0.930 33.466 32.500 0.060 0.000 1.084 284 K HN 0.414 nan 8.250 nan 0.000 0.463 285 V N 5.090 125.046 119.914 0.071 0.000 2.483 285 V HA 0.179 4.280 4.120 -0.032 0.000 0.297 285 V C -0.323 175.864 176.094 0.155 0.000 1.027 285 V CA -1.045 61.339 62.300 0.139 0.000 0.855 285 V CB 1.522 33.367 31.823 0.037 0.000 0.995 285 V HN 0.989 nan 8.190 nan 0.000 0.424 286 N N 3.826 122.651 118.700 0.208 0.000 2.710 286 N HA -0.229 4.492 4.740 -0.032 0.000 0.249 286 N C 1.235 176.760 175.510 0.025 0.000 1.059 286 N CA 1.544 54.629 53.050 0.058 0.000 0.720 286 N CB -0.944 37.596 38.487 0.087 0.000 0.983 286 N HN 1.594 nan 8.380 nan 0.000 0.544 287 G N -2.881 105.929 108.800 0.016 0.000 2.184 287 G HA2 -0.320 3.621 3.960 -0.032 0.000 0.264 287 G HA3 -0.320 3.621 3.960 -0.032 0.000 0.264 287 G C -0.005 174.916 174.900 0.035 0.000 0.975 287 G CA 0.472 45.582 45.100 0.017 0.000 0.642 287 G HN 0.495 nan 8.290 nan 0.000 0.536 288 V N 0.719 120.663 119.914 0.049 0.000 2.555 288 V HA 0.425 4.526 4.120 -0.032 0.000 0.302 288 V C 0.752 176.886 176.094 0.066 0.000 1.038 288 V CA -1.146 61.187 62.300 0.053 0.000 0.887 288 V CB 1.830 33.684 31.823 0.053 0.000 0.991 288 V HN 0.304 nan 8.190 nan 0.000 0.434 289 K N 2.796 123.236 120.400 0.067 0.000 2.511 289 K HA 0.063 4.364 4.320 -0.032 0.000 0.280 289 K C -0.530 176.128 176.600 0.097 0.000 1.008 289 K CA 0.461 56.797 56.287 0.082 0.000 1.050 289 K CB 0.200 32.747 32.500 0.078 0.000 0.889 289 K HN 0.612 nan 8.250 nan 0.000 0.484 290 D N 2.291 122.768 120.400 0.129 0.000 2.389 290 D HA 0.222 4.842 4.640 -0.032 0.000 0.256 290 D C 0.124 176.546 176.300 0.203 0.000 1.239 290 D CA -0.396 53.709 54.000 0.175 0.000 0.925 290 D CB 1.369 42.319 40.800 0.251 0.000 1.145 290 D HN 0.488 nan 8.370 nan 0.000 0.542 291 A N 3.671 126.571 122.820 0.134 0.000 2.209 291 A HA -0.097 4.204 4.320 -0.032 0.000 0.212 291 A C 1.716 179.347 177.584 0.078 0.000 1.158 291 A CA 0.413 52.517 52.037 0.111 0.000 0.742 291 A CB -0.178 18.871 19.000 0.082 0.000 0.790 291 A HN 0.482 nan 8.150 nan 0.000 0.472 292 N N -0.705 118.024 118.700 0.048 0.000 2.272 292 N HA -0.166 4.555 4.740 -0.032 0.000 0.185 292 N C 0.898 176.289 175.510 -0.198 0.000 1.014 292 N CA 1.377 54.370 53.050 -0.095 0.000 0.870 292 N CB -0.454 37.918 38.487 -0.191 0.000 0.975 292 N HN 0.712 nan 8.380 nan 0.000 0.433 293 Y N 0.970 121.291 120.300 0.034 0.000 2.517 293 Y HA 0.045 4.576 4.550 -0.033 0.000 0.281 293 Y C 1.266 177.212 175.900 0.076 0.000 1.125 293 Y CA -0.170 57.961 58.100 0.051 0.000 1.283 293 Y CB -0.079 38.409 38.460 0.046 0.000 1.042 293 Y HN 0.124 nan 8.280 nan 0.000 0.547 294 Q N 1.049 120.932 119.800 0.139 0.000 2.392 294 Q HA 0.219 4.540 4.340 -0.032 0.000 0.262 294 Q C -1.037 174.966 176.000 0.006 0.000 1.003 294 Q CA -0.282 55.515 55.803 -0.010 0.000 0.888 294 Q CB 0.543 29.264 28.738 -0.028 0.000 1.260 294 Q HN 0.392 nan 8.270 nan 0.000 0.435 295 Y N -1.178 118.962 120.300 -0.267 0.000 2.638 295 Y HA 0.623 5.153 4.550 -0.032 0.000 0.335 295 Y C -1.847 173.914 175.900 -0.231 0.000 1.155 295 Y CA -1.329 56.658 58.100 -0.188 0.000 1.046 295 Y CB 1.801 40.181 38.460 -0.133 0.000 1.303 295 Y HN 0.612 nan 8.280 nan 0.000 0.460 296 D N 1.942 122.370 120.400 0.046 0.000 2.896 296 D HA 0.287 4.908 4.640 -0.032 0.000 0.241 296 D C -1.599 174.807 176.300 0.178 0.000 1.188 296 D CA -0.348 53.697 54.000 0.075 0.000 0.879 296 D CB 2.609 43.531 40.800 0.203 0.000 1.553 296 D HN 0.783 nan 8.370 nan 0.000 0.515 297 Q N -0.005 119.856 119.800 0.101 0.000 2.418 297 Q HA 0.702 5.023 4.340 -0.032 0.000 0.282 297 Q C -2.033 174.072 176.000 0.175 0.000 1.044 297 Q CA -0.950 54.942 55.803 0.149 0.000 0.813 297 Q CB 2.633 31.439 28.738 0.115 0.000 1.428 297 Q HN 0.198 nan 8.270 nan 0.000 0.402 298 V N 3.088 123.151 119.914 0.248 0.000 2.789 298 V HA 0.740 4.841 4.120 -0.032 0.000 0.311 298 V C -1.648 174.563 176.094 0.194 0.000 1.073 298 V CA -0.775 61.696 62.300 0.286 0.000 0.921 298 V CB 1.955 33.982 31.823 0.340 0.000 1.009 298 V HN 0.860 nan 8.190 nan 0.000 0.426 299 I N 6.327 126.921 120.570 0.040 0.000 2.533 299 I HA 0.670 4.821 4.170 -0.032 0.000 0.290 299 I C -0.613 175.459 176.117 -0.075 0.000 1.056 299 I CA -0.995 60.133 61.300 -0.287 0.000 1.057 299 I CB 2.122 39.486 38.000 -1.059 0.000 1.240 299 I HN 0.595 nan 8.210 nan 0.000 0.423 300 V N 1.933 121.854 119.914 0.012 0.000 2.864 300 V HA 1.117 5.217 4.120 -0.032 0.000 0.314 300 V C -0.165 176.077 176.094 0.247 0.000 1.073 300 V CA -0.168 62.279 62.300 0.246 0.000 0.956 300 V CB 1.479 33.481 31.823 0.298 0.000 1.023 300 V HN 0.993 nan 8.190 nan 0.000 0.435 301 G N 1.021 110.094 108.800 0.456 0.000 2.427 301 G HA2 0.914 4.855 3.960 -0.032 0.000 0.306 301 G HA3 0.914 4.855 3.960 -0.032 0.000 0.306 301 G C -1.091 173.957 174.900 0.246 0.000 1.280 301 G CA -0.011 45.324 45.100 0.392 0.000 0.837 301 G HN 2.031 nan 8.290 nan 0.000 0.482 302 A N -0.530 122.369 122.820 0.132 0.000 2.604 302 A HA 0.737 5.038 4.320 -0.032 0.000 0.295 302 A C -2.168 175.317 177.584 -0.166 0.000 1.067 302 A CA -0.594 51.385 52.037 -0.095 0.000 0.683 302 A CB 1.906 20.752 19.000 -0.257 0.000 1.281 302 A HN 0.517 nan 8.150 nan 0.000 0.407 303 D N 0.397 120.628 120.400 -0.281 0.000 2.248 303 D HA 0.558 5.179 4.640 -0.032 0.000 0.246 303 D C -1.515 174.548 176.300 -0.396 0.000 1.027 303 D CA 0.421 54.294 54.000 -0.211 0.000 0.853 303 D CB 1.104 41.817 40.800 -0.146 0.000 1.243 303 D HN 0.386 nan 8.370 nan 0.000 0.462 304 Y N 0.686 120.924 120.300 -0.104 0.000 2.388 304 Y HA 0.210 4.742 4.550 -0.029 0.000 0.328 304 Y C -0.113 175.601 175.900 -0.309 0.000 0.963 304 Y CA -0.988 56.982 58.100 -0.217 0.000 1.240 304 Y CB 1.059 39.335 38.460 -0.307 0.000 1.118 304 Y HN 0.056 nan 8.280 nan 0.000 0.484 305 D N 4.151 124.489 120.400 -0.103 0.000 2.374 305 D HA 0.066 4.687 4.640 -0.032 0.000 0.240 305 D C 0.489 176.748 176.300 -0.068 0.000 1.229 305 D CA 0.126 54.089 54.000 -0.061 0.000 0.895 305 D CB 0.448 41.231 40.800 -0.027 0.000 1.046 305 D HN 0.444 nan 8.370 nan 0.000 0.498 306 F N 0.853 120.854 119.950 0.086 0.000 2.186 306 F HA -0.134 4.375 4.527 -0.030 0.000 0.299 306 F C 1.707 177.539 175.800 0.053 0.000 1.090 306 F CA 0.511 58.551 58.000 0.067 0.000 1.307 306 F CB 0.007 39.044 39.000 0.061 0.000 1.019 306 F HN 0.240 nan 8.300 nan 0.000 0.489 307 S N -1.924 113.920 115.700 0.240 0.000 2.752 307 S HA 0.357 4.808 4.470 -0.032 0.000 0.284 307 S C 0.253 174.906 174.600 0.088 0.000 1.189 307 S CA -0.964 57.322 58.200 0.144 0.000 0.835 307 S CB 1.566 64.856 63.200 0.150 0.000 1.192 307 S HN -0.005 nan 8.310 nan 0.000 0.506 308 K N 0.043 120.472 120.400 0.049 0.000 2.365 308 K HA 0.154 4.455 4.320 -0.032 0.000 0.199 308 K C 1.723 178.323 176.600 -0.000 0.000 1.045 308 K CA 0.691 56.983 56.287 0.008 0.000 0.962 308 K CB -0.087 32.406 32.500 -0.012 0.000 0.759 308 K HN 0.400 nan 8.250 nan 0.000 0.469 309 R N -0.580 119.939 120.500 0.031 0.000 2.307 309 R HA 0.096 4.417 4.340 -0.032 0.000 0.200 309 R C 0.016 176.344 176.300 0.047 0.000 0.893 309 R CA 0.423 56.511 56.100 -0.021 0.000 1.042 309 R CB 1.055 31.311 30.300 -0.073 0.000 1.059 309 R HN -0.092 nan 8.270 nan 0.000 0.530 310 T N 0.844 115.510 114.554 0.186 0.000 2.809 310 T HA 0.407 4.738 4.350 -0.032 0.000 0.284 310 T C -0.717 174.170 174.700 0.313 0.000 0.992 310 T CA -0.384 61.900 62.100 0.307 0.000 0.957 310 T CB 2.132 71.219 68.868 0.366 0.000 0.942 310 T HN -0.124 nan 8.240 nan 0.000 0.439 311 S N 1.850 117.715 115.700 0.274 0.000 2.538 311 S HA 0.788 5.239 4.470 -0.032 0.000 0.288 311 S C -0.262 174.499 174.600 0.268 0.000 1.108 311 S CA -0.881 57.443 58.200 0.207 0.000 0.971 311 S CB 1.805 65.064 63.200 0.097 0.000 1.041 311 S HN 0.929 nan 8.310 nan 0.000 0.483 312 A N 2.763 125.715 122.820 0.221 0.000 2.304 312 A HA 0.855 5.156 4.320 -0.032 0.000 0.301 312 A C -0.778 176.968 177.584 0.270 0.000 1.132 312 A CA -0.549 51.645 52.037 0.263 0.000 0.819 312 A CB 0.167 19.296 19.000 0.215 0.000 1.094 312 A HN 0.787 nan 8.150 nan 0.000 0.492 313 L N 1.885 123.269 121.223 0.269 0.000 2.401 313 L HA 0.748 5.068 4.340 -0.032 0.000 0.266 313 L C -0.696 176.339 176.870 0.274 0.000 0.991 313 L CA -1.026 53.968 54.840 0.257 0.000 0.818 313 L CB 2.159 44.368 42.059 0.249 0.000 1.321 313 L HN 0.660 nan 8.230 nan 0.000 0.413 314 V N -0.618 119.455 119.914 0.266 0.000 2.971 314 V HA 0.989 5.090 4.120 -0.032 0.000 0.309 314 V C -0.503 175.721 176.094 0.218 0.000 1.130 314 V CA -0.400 62.038 62.300 0.231 0.000 0.964 314 V CB 1.768 33.740 31.823 0.249 0.000 1.029 314 V HN 0.915 nan 8.190 nan 0.000 0.427 315 S N 1.921 117.705 115.700 0.139 0.000 2.588 315 S HA 0.992 5.442 4.470 -0.032 0.000 0.269 315 S C -0.692 173.849 174.600 -0.098 0.000 1.157 315 S CA -0.294 57.948 58.200 0.070 0.000 0.824 315 S CB 1.666 64.910 63.200 0.074 0.000 1.126 315 S HN 2.629 nan 8.310 nan 0.000 0.464 316 A N 0.189 122.867 122.820 -0.237 0.000 2.455 316 A HA 0.926 5.227 4.320 -0.032 0.000 0.300 316 A C -0.119 177.000 177.584 -0.776 0.000 1.040 316 A CA -0.321 51.418 52.037 -0.497 0.000 0.697 316 A CB 1.292 20.021 19.000 -0.452 0.000 1.265 316 A HN 1.812 nan 8.150 nan 0.000 0.407 317 G N 0.862 109.106 108.800 -0.928 0.000 2.563 317 G HA2 0.662 4.603 3.960 -0.032 0.000 0.302 317 G HA3 0.662 4.603 3.960 -0.032 0.000 0.302 317 G C -1.175 173.225 174.900 -0.834 0.000 1.301 317 G CA -0.488 44.167 45.100 -0.743 0.000 0.965 317 G HN 0.590 nan 8.290 nan 0.000 0.480 318 W N 1.602 122.858 121.300 -0.072 0.000 2.781 318 W HA 0.544 5.184 4.660 -0.034 0.000 0.333 318 W C -1.367 175.141 176.519 -0.018 0.000 1.047 318 W CA -0.785 56.540 57.345 -0.034 0.000 1.236 318 W CB 2.320 31.775 29.460 -0.008 0.000 1.394 318 W HN 0.460 nan 8.180 nan 0.000 0.466 319 L N 3.655 124.969 121.223 0.153 0.000 2.385 319 L HA 0.582 4.903 4.340 -0.032 0.000 0.273 319 L C -0.920 176.014 176.870 0.107 0.000 0.990 319 L CA -0.492 54.412 54.840 0.106 0.000 0.821 319 L CB 1.629 43.694 42.059 0.010 0.000 1.279 319 L HN 0.238 nan 8.230 nan 0.000 0.412 320 K N 4.723 125.198 120.400 0.124 0.000 2.376 320 K HA 0.537 4.838 4.320 -0.032 0.000 0.257 320 K C -1.324 175.339 176.600 0.103 0.000 0.939 320 K CA -0.673 55.674 56.287 0.101 0.000 0.809 320 K CB 2.179 34.739 32.500 0.100 0.000 1.121 320 K HN 0.634 nan 8.250 nan 0.000 0.425 321 Q N 0.806 120.645 119.800 0.065 0.000 2.353 321 Q HA 0.555 4.876 4.340 -0.032 0.000 0.268 321 Q C 0.155 176.170 176.000 0.024 0.000 1.045 321 Q CA -0.698 55.136 55.803 0.051 0.000 0.811 321 Q CB 2.205 30.941 28.738 -0.002 0.000 1.305 321 Q HN 0.855 nan 8.270 nan 0.000 0.447 322 G N 1.977 110.788 108.800 0.018 0.000 2.642 322 G HA2 -0.276 3.665 3.960 -0.032 0.000 0.231 322 G HA3 -0.276 3.665 3.960 -0.032 0.000 0.231 322 G C -0.931 173.984 174.900 0.025 0.000 1.338 322 G CA -0.256 44.846 45.100 0.004 0.000 0.883 322 G HN 0.576 nan 8.290 nan 0.000 0.570 323 K N -0.641 119.772 120.400 0.022 0.000 2.542 323 K HA 0.564 4.865 4.320 -0.032 0.000 0.259 323 K C 0.837 177.452 176.600 0.026 0.000 0.932 323 K CA 0.547 56.853 56.287 0.032 0.000 0.820 323 K CB 1.298 33.823 32.500 0.041 0.000 1.345 323 K HN 2.577 nan 8.250 nan 0.000 0.432 324 G N 1.779 110.596 108.800 0.027 0.000 2.595 324 G HA2 -0.389 3.552 3.960 -0.032 0.000 0.297 324 G HA3 -0.389 3.552 3.960 -0.032 0.000 0.297 324 G C 0.631 175.543 174.900 0.021 0.000 1.181 324 G CA 0.581 45.695 45.100 0.024 0.000 0.963 324 G HN 0.863 nan 8.290 nan 0.000 0.541 325 A N -0.383 122.447 122.820 0.016 0.000 2.108 325 A HA 0.594 4.894 4.320 -0.032 0.000 0.206 325 A C 2.518 180.108 177.584 0.009 0.000 1.212 325 A CA 1.500 53.545 52.037 0.014 0.000 0.843 325 A CB -0.249 18.759 19.000 0.012 0.000 0.902 325 A HN 2.050 nan 8.150 nan 0.000 0.477 326 G N -0.038 108.764 108.800 0.003 0.000 2.848 326 G HA2 0.020 3.960 3.960 -0.032 0.000 0.208 326 G HA3 0.020 3.960 3.960 -0.032 0.000 0.208 326 G C 0.745 175.640 174.900 -0.008 0.000 1.152 326 G CA 0.247 45.342 45.100 -0.009 0.000 0.789 326 G HN 0.490 nan 8.290 nan 0.000 0.531 327 K N 0.540 120.944 120.400 0.006 0.000 2.527 327 K HA 0.222 4.523 4.320 -0.032 0.000 0.278 327 K C -0.873 175.739 176.600 0.021 0.000 0.981 327 K CA 0.040 56.335 56.287 0.014 0.000 1.009 327 K CB 0.516 33.031 32.500 0.025 0.000 0.895 327 K HN -0.070 nan 8.250 nan 0.000 0.493 328 V N 4.267 124.193 119.914 0.021 0.000 2.531 328 V HA 0.257 4.358 4.120 -0.032 0.000 0.301 328 V C -0.856 175.261 176.094 0.038 0.000 1.034 328 V CA -0.779 61.540 62.300 0.031 0.000 0.865 328 V CB 1.718 33.549 31.823 0.014 0.000 0.995 328 V HN 0.831 nan 8.190 nan 0.000 0.424 329 E N 3.524 123.753 120.200 0.047 0.000 2.187 329 E HA 0.549 4.879 4.350 -0.032 0.000 0.268 329 E C -1.138 175.484 176.600 0.037 0.000 0.896 329 E CA -0.637 55.794 56.400 0.053 0.000 0.766 329 E CB 2.402 32.142 29.700 0.065 0.000 1.142 329 E HN 0.636 nan 8.360 nan 0.000 0.408 330 Q N 1.476 121.291 119.800 0.026 0.000 2.333 330 Q HA 0.381 4.702 4.340 -0.032 0.000 0.267 330 Q C -0.745 175.237 176.000 -0.031 0.000 1.012 330 Q CA -0.725 55.069 55.803 -0.014 0.000 0.824 330 Q CB 2.246 30.959 28.738 -0.043 0.000 1.290 330 Q HN 0.555 nan 8.270 nan 0.000 0.449 331 T N -1.350 113.161 114.554 -0.072 0.000 2.887 331 T HA 0.923 5.254 4.350 -0.032 0.000 0.288 331 T C -0.673 173.886 174.700 -0.235 0.000 1.021 331 T CA -0.777 61.212 62.100 -0.185 0.000 1.000 331 T CB 1.941 70.755 68.868 -0.089 0.000 1.034 331 T HN 0.668 nan 8.240 nan 0.000 0.467 332 A N 1.555 124.150 122.820 -0.374 0.000 2.612 332 A HA 0.921 5.222 4.320 -0.032 0.000 0.293 332 A C -0.461 176.915 177.584 -0.346 0.000 1.075 332 A CA -0.616 51.249 52.037 -0.287 0.000 0.680 332 A CB 1.315 20.180 19.000 -0.225 0.000 1.279 332 A HN 1.915 nan 8.150 nan 0.000 0.411 333 S N -0.520 115.052 115.700 -0.214 0.000 2.579 333 S HA 0.856 5.307 4.470 -0.032 0.000 0.272 333 S C -0.690 173.870 174.600 -0.067 0.000 1.141 333 S CA -0.201 57.898 58.200 -0.169 0.000 0.843 333 S CB 1.560 64.680 63.200 -0.132 0.000 1.122 333 S HN 2.280 nan 8.310 nan 0.000 0.468 334 M N 0.592 120.184 119.600 -0.012 0.000 2.622 334 M HA 0.886 5.347 4.480 -0.032 0.000 0.276 334 M C -1.760 174.617 176.300 0.129 0.000 1.265 334 M CA -0.934 54.418 55.300 0.087 0.000 0.850 334 M CB 1.411 34.103 32.600 0.153 0.000 1.720 334 M HN 0.898 nan 8.290 nan 0.000 0.465 335 V N 0.582 120.593 119.914 0.161 0.000 2.876 335 V HA 1.058 5.159 4.120 -0.032 0.000 0.312 335 V C -0.572 175.635 176.094 0.187 0.000 1.085 335 V CA 0.521 62.919 62.300 0.163 0.000 0.945 335 V CB 1.796 33.680 31.823 0.101 0.000 1.017 335 V HN 1.424 nan 8.190 nan 0.000 0.428 336 G N 4.004 112.924 108.800 0.200 0.000 2.600 336 G HA2 0.665 4.606 3.960 -0.032 0.000 0.293 336 G HA3 0.665 4.606 3.960 -0.032 0.000 0.293 336 G C -2.423 172.556 174.900 0.132 0.000 1.408 336 G CA -0.631 44.550 45.100 0.136 0.000 0.782 336 G HN 1.051 nan 8.290 nan 0.000 0.482 337 L N -0.199 121.056 121.223 0.054 0.000 2.455 337 L HA 0.847 5.168 4.340 -0.032 0.000 0.264 337 L C -0.452 176.479 176.870 0.102 0.000 0.968 337 L CA -0.724 54.180 54.840 0.106 0.000 0.827 337 L CB 2.265 44.362 42.059 0.063 0.000 1.317 337 L HN 0.708 nan 8.230 nan 0.000 0.407 338 R N 2.362 122.960 120.500 0.163 0.000 2.532 338 R HA 0.544 4.865 4.340 -0.032 0.000 0.297 338 R C -1.814 174.607 176.300 0.201 0.000 0.984 338 R CA -0.697 55.497 56.100 0.157 0.000 0.884 338 R CB 1.216 31.600 30.300 0.140 0.000 1.182 338 R HN 0.852 nan 8.270 nan 0.000 0.442 339 H N 2.999 122.122 119.070 0.088 0.000 2.744 339 H HA 0.357 4.894 4.556 -0.032 0.000 0.339 339 H C -1.272 174.134 175.328 0.130 0.000 1.004 339 H CA -0.622 55.489 56.048 0.104 0.000 1.257 339 H CB 1.107 30.927 29.762 0.095 0.000 1.552 339 H HN 0.449 nan 8.280 nan 0.000 0.522 340 K N 5.358 125.494 120.400 -0.441 0.000 2.156 340 K HA 0.348 4.649 4.320 -0.032 0.000 0.271 340 K C -0.875 175.473 176.600 -0.420 0.000 0.995 340 K CA -0.653 55.419 56.287 -0.358 0.000 0.890 340 K CB 1.232 33.588 32.500 -0.240 0.000 1.073 340 K HN 0.410 nan 8.250 nan 0.000 0.454 341 F N 0.000 119.803 119.950 -0.246 0.000 2.286 341 F HA 0.000 4.508 4.527 -0.032 0.000 0.279 341 F CA 0.000 57.924 58.000 -0.127 0.000 1.383 341 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 341 F HN 0.000 nan 8.300 nan 0.000 0.574