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 1e9i_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 2.310 122.742 120.400 0.053 0.000 2.248 2 K HA 0.460 4.775 4.320 -0.009 0.000 0.281 2 K C -0.362 176.267 176.600 0.048 0.000 1.054 2 K CA -0.170 56.142 56.287 0.041 0.000 0.903 2 K CB 1.040 33.563 32.500 0.038 0.000 1.077 2 K HN 0.327 nan 8.250 nan 0.000 0.474 3 I N 3.152 123.744 120.570 0.036 0.000 2.533 3 I HA -0.113 4.052 4.170 -0.009 0.000 0.284 3 I C 1.577 177.717 176.117 0.037 0.000 1.109 3 I CA -0.067 61.257 61.300 0.040 0.000 1.412 3 I CB 0.501 38.517 38.000 0.026 0.000 1.396 3 I HN 0.428 nan 8.210 nan 0.000 0.543 4 V N 2.165 122.109 119.914 0.050 0.000 3.455 4 V HA 0.328 4.443 4.120 -0.009 0.000 0.250 4 V C 0.459 176.562 176.094 0.016 0.000 1.230 4 V CA 0.268 62.585 62.300 0.029 0.000 1.105 4 V CB 0.002 31.840 31.823 0.025 0.000 0.850 4 V HN 0.762 nan 8.190 nan 0.000 0.461 5 K N 0.264 120.693 120.400 0.049 0.000 2.542 5 K HA 0.677 4.992 4.320 -0.009 0.000 0.259 5 K C -2.202 174.455 176.600 0.094 0.000 0.932 5 K CA -0.736 55.563 56.287 0.020 0.000 0.820 5 K CB 2.947 35.381 32.500 -0.110 0.000 1.345 5 K HN 0.270 nan 8.250 nan 0.000 0.432 6 I N 6.105 126.704 120.570 0.049 0.000 2.560 6 I HA 0.279 4.444 4.170 -0.009 0.000 0.283 6 I C -0.496 175.635 176.117 0.023 0.000 1.115 6 I CA -0.733 60.601 61.300 0.056 0.000 1.066 6 I CB 1.553 39.559 38.000 0.010 0.000 1.221 6 I HN 0.528 nan 8.210 nan 0.000 0.450 7 I N 2.352 122.951 120.570 0.047 0.000 2.603 7 I HA 0.988 5.153 4.170 -0.009 0.000 0.300 7 I C -0.002 176.118 176.117 0.005 0.000 1.017 7 I CA -0.500 60.808 61.300 0.014 0.000 1.098 7 I CB 2.094 40.103 38.000 0.015 0.000 1.279 7 I HN 0.464 nan 8.210 nan 0.000 0.437 8 G N 4.129 112.920 108.800 -0.014 0.000 2.498 8 G HA2 0.830 4.785 3.960 -0.009 0.000 0.312 8 G HA3 0.830 4.785 3.960 -0.009 0.000 0.312 8 G C -1.198 173.692 174.900 -0.017 0.000 1.230 8 G CA -1.063 44.024 45.100 -0.022 0.000 0.968 8 G HN 1.024 nan 8.290 nan 0.000 0.481 9 R N -0.394 120.095 120.500 -0.019 0.000 2.710 9 R HA 0.575 4.910 4.340 -0.009 0.000 0.270 9 R C -1.394 174.890 176.300 -0.027 0.000 1.021 9 R CA -0.939 55.152 56.100 -0.015 0.000 0.889 9 R CB 1.888 32.185 30.300 -0.006 0.000 1.243 9 R HN 0.463 nan 8.270 nan 0.000 0.464 10 E N 3.126 123.311 120.200 -0.025 0.000 2.081 10 E HA 0.309 4.654 4.350 -0.009 0.000 0.281 10 E C -0.378 176.188 176.600 -0.057 0.000 0.986 10 E CA -0.731 55.636 56.400 -0.055 0.000 0.796 10 E CB 0.716 30.385 29.700 -0.051 0.000 1.085 10 E HN 0.501 nan 8.360 nan 0.000 0.398 11 I N 0.559 121.083 120.570 -0.076 0.000 3.217 11 I HA 0.545 4.709 4.170 -0.009 0.000 0.308 11 I C -0.669 175.387 176.117 -0.103 0.000 1.091 11 I CA -1.379 59.885 61.300 -0.060 0.000 1.013 11 I CB 1.151 39.129 38.000 -0.037 0.000 1.250 11 I HN 0.256 nan 8.210 nan 0.000 0.496 12 I N 2.079 122.611 120.570 -0.062 0.000 2.437 12 I HA 0.312 4.477 4.170 -0.009 0.000 0.298 12 I C -0.366 175.723 176.117 -0.046 0.000 0.984 12 I CA 0.025 61.284 61.300 -0.069 0.000 1.214 12 I CB 1.322 39.322 38.000 -0.001 0.000 1.365 12 I HN 0.713 nan 8.210 nan 0.000 0.469 13 D N 2.209 122.577 120.400 -0.052 0.000 2.437 13 D HA 0.181 4.816 4.640 -0.009 0.000 0.259 13 D C 1.027 177.316 176.300 -0.019 0.000 1.118 13 D CA -0.449 53.530 54.000 -0.035 0.000 1.017 13 D CB 0.567 41.342 40.800 -0.042 0.000 1.120 13 D HN 0.464 nan 8.370 nan 0.000 0.541 14 S N -0.486 115.203 115.700 -0.018 0.000 2.488 14 S HA -0.257 4.208 4.470 -0.009 0.000 0.246 14 S C 1.573 176.165 174.600 -0.013 0.000 0.992 14 S CA 0.943 59.136 58.200 -0.013 0.000 0.963 14 S CB -0.422 62.766 63.200 -0.019 0.000 0.754 14 S HN 0.587 nan 8.310 nan 0.000 0.519 15 R N 0.188 120.678 120.500 -0.017 0.000 2.362 15 R HA 0.328 4.663 4.340 -0.009 0.000 0.227 15 R C 1.405 177.710 176.300 0.008 0.000 0.905 15 R CA 0.580 56.673 56.100 -0.011 0.000 1.067 15 R CB -0.042 30.243 30.300 -0.025 0.000 1.078 15 R HN 0.546 nan 8.270 nan 0.000 0.516 16 G N 0.120 108.927 108.800 0.013 0.000 2.175 16 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.244 16 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.244 16 G C -0.408 174.519 174.900 0.046 0.000 0.982 16 G CA 0.072 45.198 45.100 0.044 0.000 0.641 16 G HN 0.441 nan 8.290 nan 0.000 0.527 17 N N 1.480 120.173 118.700 -0.011 0.000 2.487 17 N HA 0.549 5.284 4.740 -0.009 0.000 0.292 17 N C -2.747 172.649 175.510 -0.188 0.000 1.108 17 N CA -1.676 51.333 53.050 -0.068 0.000 0.956 17 N CB 1.564 40.024 38.487 -0.044 0.000 1.176 17 N HN 0.044 nan 8.380 nan 0.000 0.484 18 P HA 0.095 nan 4.420 nan 0.000 0.272 18 P C -0.586 176.577 177.300 -0.229 0.000 1.223 18 P CA 0.037 62.866 63.100 -0.453 0.000 0.784 18 P CB 1.012 32.255 31.700 -0.761 0.000 0.923 19 T N 0.386 114.834 114.554 -0.175 0.000 2.792 19 T HA 0.423 4.768 4.350 -0.009 0.000 0.303 19 T C -1.404 173.243 174.700 -0.088 0.000 1.310 19 T CA -0.553 61.483 62.100 -0.106 0.000 1.007 19 T CB 0.717 69.541 68.868 -0.074 0.000 1.335 19 T HN -0.040 nan 8.240 nan 0.000 0.504 20 V N 2.651 122.526 119.914 -0.065 0.000 2.481 20 V HA 0.654 4.769 4.120 -0.009 0.000 0.286 20 V C 0.034 176.097 176.094 -0.053 0.000 1.042 20 V CA -0.447 61.820 62.300 -0.056 0.000 0.928 20 V CB 1.342 33.137 31.823 -0.048 0.000 0.986 20 V HN 0.892 nan 8.190 nan 0.000 0.462 21 E N 3.259 123.432 120.200 -0.046 0.000 2.272 21 E HA 0.778 5.122 4.350 -0.009 0.000 0.269 21 E C -1.032 175.546 176.600 -0.037 0.000 0.877 21 E CA -0.655 55.720 56.400 -0.042 0.000 0.755 21 E CB 2.078 31.759 29.700 -0.032 0.000 1.192 21 E HN 0.855 nan 8.360 nan 0.000 0.422 22 A N 3.822 126.617 122.820 -0.042 0.000 2.413 22 A HA 0.605 4.920 4.320 -0.009 0.000 0.307 22 A C -1.069 176.498 177.584 -0.030 0.000 1.087 22 A CA -0.696 51.321 52.037 -0.034 0.000 0.750 22 A CB 1.649 20.620 19.000 -0.047 0.000 1.296 22 A HN 0.711 nan 8.150 nan 0.000 0.423 23 E N 0.620 120.818 120.200 -0.004 0.000 2.191 23 E HA 0.496 4.841 4.350 -0.009 0.000 0.263 23 E C -1.541 175.067 176.600 0.015 0.000 0.881 23 E CA -0.594 55.800 56.400 -0.012 0.000 0.757 23 E CB 2.297 32.043 29.700 0.076 0.000 1.147 23 E HN 0.338 nan 8.360 nan 0.000 0.414 24 V N 4.649 124.517 119.914 -0.077 0.000 2.313 24 V HA 0.189 4.304 4.120 -0.009 0.000 0.278 24 V C -0.354 175.683 176.094 -0.095 0.000 1.017 24 V CA -0.666 61.615 62.300 -0.030 0.000 0.823 24 V CB 0.728 32.527 31.823 -0.039 0.000 1.010 24 V HN 0.646 nan 8.190 nan 0.000 0.443 25 H N 5.170 124.240 119.070 -0.001 0.000 2.517 25 H HA 0.496 5.046 4.556 -0.009 0.000 0.317 25 H C -0.931 174.411 175.328 0.024 0.000 1.080 25 H CA -0.631 55.423 56.048 0.011 0.000 1.301 25 H CB 2.229 31.987 29.762 -0.006 0.000 1.425 25 H HN 0.306 nan 8.280 nan 0.000 0.471 26 L N 1.836 123.147 121.223 0.146 0.000 2.330 26 L HA 0.137 4.471 4.340 -0.009 0.000 0.271 26 L C 0.734 177.682 176.870 0.130 0.000 1.013 26 L CA -0.509 54.416 54.840 0.143 0.000 0.816 26 L CB 1.360 43.528 42.059 0.182 0.000 1.287 26 L HN 0.613 nan 8.230 nan 0.000 0.435 27 E N 1.227 121.488 120.200 0.102 0.000 2.498 27 E HA 0.287 4.632 4.350 -0.009 0.000 0.252 27 E C 0.622 177.249 176.600 0.044 0.000 1.025 27 E CA 1.009 57.442 56.400 0.056 0.000 0.938 27 E CB 0.033 29.764 29.700 0.051 0.000 0.947 27 E HN 0.792 nan 8.360 nan 0.000 0.478 28 G N 2.748 111.488 108.800 -0.099 0.000 2.227 28 G HA2 -0.138 3.816 3.960 -0.009 0.000 0.168 28 G HA3 -0.138 3.816 3.960 -0.009 0.000 0.168 28 G C 0.759 175.265 174.900 -0.657 0.000 1.006 28 G CA -0.070 44.839 45.100 -0.317 0.000 0.684 28 G HN 1.300 nan 8.290 nan 0.000 0.489 29 G N -1.020 107.543 108.800 -0.395 0.000 2.176 29 G HA2 -0.145 3.810 3.960 -0.009 0.000 0.253 29 G HA3 -0.145 3.810 3.960 -0.009 0.000 0.253 29 G C 0.221 174.927 174.900 -0.323 0.000 0.979 29 G CA 0.344 45.244 45.100 -0.333 0.000 0.641 29 G HN 1.141 nan 8.290 nan 0.000 0.530 30 F N 0.145 120.087 119.950 -0.013 0.000 2.427 30 F HA 0.657 5.179 4.527 -0.009 0.000 0.352 30 F C 0.642 176.382 175.800 -0.100 0.000 1.100 30 F CA -0.831 57.136 58.000 -0.055 0.000 1.191 30 F CB 1.761 40.724 39.000 -0.062 0.000 1.128 30 F HN 0.139 nan 8.300 nan 0.000 0.533 31 V N 2.465 122.387 119.914 0.013 0.000 2.760 31 V HA 0.919 5.033 4.120 -0.009 0.000 0.309 31 V C -0.637 175.356 176.094 -0.168 0.000 1.077 31 V CA -0.368 61.797 62.300 -0.225 0.000 0.910 31 V CB 1.930 33.471 31.823 -0.471 0.000 1.008 31 V HN 0.874 nan 8.190 nan 0.000 0.424 32 G N 5.442 114.126 108.800 -0.192 0.000 2.513 32 G HA2 0.691 4.646 3.960 -0.009 0.000 0.317 32 G HA3 0.691 4.646 3.960 -0.009 0.000 0.317 32 G C -1.229 173.596 174.900 -0.125 0.000 1.277 32 G CA -0.658 44.365 45.100 -0.128 0.000 0.955 32 G HN 0.864 nan 8.290 nan 0.000 0.484 33 M N 1.839 121.386 119.600 -0.088 0.000 2.395 33 M HA 0.725 5.199 4.480 -0.009 0.000 0.307 33 M C -0.887 175.382 176.300 -0.052 0.000 1.091 33 M CA -0.616 54.643 55.300 -0.068 0.000 0.919 33 M CB 2.218 34.785 32.600 -0.054 0.000 1.662 33 M HN 0.769 nan 8.290 nan 0.000 0.440 34 A N 2.803 125.591 122.820 -0.054 0.000 2.604 34 A HA 0.942 5.257 4.320 -0.009 0.000 0.295 34 A C -1.939 175.608 177.584 -0.062 0.000 1.067 34 A CA -0.532 51.471 52.037 -0.056 0.000 0.683 34 A CB 1.523 20.476 19.000 -0.078 0.000 1.281 34 A HN 0.984 nan 8.150 nan 0.000 0.407 35 A N 0.264 123.050 122.820 -0.057 0.000 2.374 35 A HA 0.920 5.235 4.320 -0.009 0.000 0.317 35 A C 0.072 177.614 177.584 -0.069 0.000 1.094 35 A CA -0.016 51.988 52.037 -0.055 0.000 0.765 35 A CB 1.315 20.296 19.000 -0.032 0.000 1.268 35 A HN 2.463 nan 8.150 nan 0.000 0.438 36 A N 2.632 125.409 122.820 -0.071 0.000 2.310 36 A HA 0.806 5.121 4.320 -0.009 0.000 0.299 36 A C -2.435 175.149 177.584 -0.001 0.000 1.147 36 A CA -1.644 50.353 52.037 -0.067 0.000 0.818 36 A CB 0.133 19.088 19.000 -0.074 0.000 1.096 36 A HN 0.618 nan 8.150 nan 0.000 0.495 37 P HA 0.225 nan 4.420 nan 0.000 0.278 37 P C -0.422 176.900 177.300 0.036 0.000 1.258 37 P CA -0.307 62.833 63.100 0.067 0.000 0.811 37 P CB 0.821 32.605 31.700 0.140 0.000 1.063 38 S N -0.097 115.608 115.700 0.008 0.000 2.549 38 S HA 0.456 4.920 4.470 -0.009 0.000 0.283 38 S C 0.902 175.511 174.600 0.015 0.000 1.320 38 S CA 0.107 58.306 58.200 -0.002 0.000 1.058 38 S CB 0.386 63.574 63.200 -0.020 0.000 0.882 38 S HN 0.761 nan 8.310 nan 0.000 0.498 39 G N 0.536 109.346 108.800 0.018 0.000 3.302 39 G HA2 0.712 4.667 3.960 -0.009 0.000 0.170 39 G HA3 0.712 4.667 3.960 -0.009 0.000 0.170 39 G C -1.198 173.716 174.900 0.023 0.000 1.119 39 G CA -0.366 44.751 45.100 0.030 0.000 0.826 39 G HN 0.943 nan 8.290 nan 0.000 0.646 40 A N -0.400 122.437 122.820 0.028 0.000 2.303 40 A HA 0.632 4.947 4.320 -0.009 0.000 0.320 40 A C 0.913 178.509 177.584 0.021 0.000 1.192 40 A CA 0.445 52.496 52.037 0.024 0.000 0.821 40 A CB 1.727 20.744 19.000 0.028 0.000 1.188 40 A HN 0.861 nan 8.150 nan 0.000 0.492 41 S N 1.514 117.225 115.700 0.017 0.000 2.414 41 S HA -0.031 4.434 4.470 -0.009 0.000 0.227 41 S C 1.292 175.901 174.600 0.015 0.000 1.022 41 S CA 1.951 60.160 58.200 0.015 0.000 0.958 41 S CB -0.258 62.951 63.200 0.014 0.000 0.797 41 S HN 1.091 nan 8.310 nan 0.000 0.493 42 T N -2.341 112.222 114.554 0.015 0.000 2.675 42 T HA 0.722 5.067 4.350 -0.009 0.000 0.241 42 T C 0.601 175.310 174.700 0.016 0.000 0.949 42 T CA -0.067 62.041 62.100 0.014 0.000 1.077 42 T CB 0.602 69.477 68.868 0.012 0.000 1.797 42 T HN 1.100 nan 8.240 nan 0.000 0.551 43 G N -0.433 108.376 108.800 0.014 0.000 2.675 43 G HA2 0.175 4.130 3.960 -0.009 0.000 0.686 43 G HA3 0.175 4.130 3.960 -0.009 0.000 0.686 43 G C -0.020 174.889 174.900 0.014 0.000 1.215 43 G CA 0.016 45.126 45.100 0.016 0.000 0.777 43 G HN 1.341 nan 8.290 nan 0.000 0.638 44 S N -0.098 115.611 115.700 0.015 0.000 2.741 44 S HA 0.437 4.902 4.470 -0.009 0.000 0.247 44 S C 1.398 176.008 174.600 0.016 0.000 1.050 44 S CA 0.614 58.820 58.200 0.011 0.000 1.025 44 S CB -0.110 63.093 63.200 0.006 0.000 0.897 44 S HN 0.687 nan 8.310 nan 0.000 0.508 45 R N 0.382 120.897 120.500 0.024 0.000 3.059 45 R HA 0.234 4.569 4.340 -0.009 0.000 0.161 45 R C 0.356 176.680 176.300 0.039 0.000 0.758 45 R CA 0.021 56.141 56.100 0.033 0.000 1.064 45 R CB 0.126 30.451 30.300 0.042 0.000 1.538 45 R HN 0.521 nan 8.270 nan 0.000 0.574 46 E N 1.433 121.657 120.200 0.040 0.000 2.330 46 E HA 0.620 4.964 4.350 -0.009 0.000 0.256 46 E C -0.743 175.879 176.600 0.037 0.000 1.146 46 E CA -0.818 55.608 56.400 0.045 0.000 0.945 46 E CB 0.796 30.526 29.700 0.050 0.000 1.182 46 E HN 0.092 nan 8.360 nan 0.000 0.480 47 A N 0.987 123.833 122.820 0.042 0.000 2.440 47 A HA 0.298 4.613 4.320 -0.009 0.000 0.251 47 A C -0.604 177.000 177.584 0.033 0.000 1.089 47 A CA -0.473 51.586 52.037 0.036 0.000 0.779 47 A CB -0.118 18.908 19.000 0.043 0.000 1.022 47 A HN 0.379 nan 8.150 nan 0.000 0.492 48 L N 2.647 123.885 121.223 0.025 0.000 2.265 48 L HA 0.287 4.621 4.340 -0.009 0.000 0.288 48 L C 0.803 177.688 176.870 0.024 0.000 1.058 48 L CA 0.076 54.929 54.840 0.022 0.000 0.809 48 L CB 1.113 43.181 42.059 0.014 0.000 1.179 48 L HN 0.851 nan 8.230 nan 0.000 0.429 49 E N 3.004 123.218 120.200 0.024 0.000 2.331 49 E HA 0.367 4.712 4.350 -0.009 0.000 0.272 49 E C -0.714 175.898 176.600 0.019 0.000 1.036 49 E CA -0.810 55.603 56.400 0.022 0.000 0.864 49 E CB 1.225 30.934 29.700 0.016 0.000 1.035 49 E HN 0.318 nan 8.360 nan 0.000 0.408 50 L N 3.519 124.756 121.223 0.023 0.000 2.276 50 L HA 0.323 4.658 4.340 -0.009 0.000 0.286 50 L C -0.604 176.275 176.870 0.015 0.000 1.061 50 L CA -0.103 54.752 54.840 0.024 0.000 0.807 50 L CB 0.563 42.647 42.059 0.041 0.000 1.177 50 L HN 0.544 nan 8.230 nan 0.000 0.429 51 R N 3.142 123.651 120.500 0.014 0.000 2.740 51 R HA 0.299 4.634 4.340 -0.009 0.000 0.282 51 R C 0.052 176.365 176.300 0.021 0.000 0.969 51 R CA -0.758 55.349 56.100 0.011 0.000 0.918 51 R CB 1.524 31.830 30.300 0.011 0.000 1.175 51 R HN 0.597 nan 8.270 nan 0.000 0.464 52 D N 0.648 121.064 120.400 0.027 0.000 2.117 52 D HA -0.023 4.612 4.640 -0.009 0.000 0.198 52 D C 1.137 177.458 176.300 0.036 0.000 0.982 52 D CA 1.793 55.814 54.000 0.036 0.000 0.828 52 D CB 0.107 40.936 40.800 0.049 0.000 0.967 52 D HN 0.915 nan 8.370 nan 0.000 0.464 53 G N 1.170 109.994 108.800 0.040 0.000 2.143 53 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.249 53 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.249 53 G C -0.154 174.768 174.900 0.038 0.000 0.981 53 G CA 0.306 45.427 45.100 0.036 0.000 0.665 53 G HN 0.415 nan 8.290 nan 0.000 0.528 54 D N 0.343 120.772 120.400 0.048 0.000 2.339 54 D HA 0.607 5.242 4.640 -0.009 0.000 0.241 54 D C 1.514 177.841 176.300 0.045 0.000 1.183 54 D CA 0.806 54.831 54.000 0.043 0.000 0.859 54 D CB 0.707 41.535 40.800 0.047 0.000 1.067 54 D HN 0.436 nan 8.370 nan 0.000 0.484 55 K N 2.376 122.795 120.400 0.032 0.000 2.211 55 K HA -0.174 4.141 4.320 -0.009 0.000 0.204 55 K C 1.995 178.606 176.600 0.017 0.000 1.047 55 K CA 1.762 58.065 56.287 0.026 0.000 0.935 55 K CB -0.855 31.655 32.500 0.018 0.000 0.728 55 K HN 0.473 nan 8.250 nan 0.000 0.452 56 S N -0.359 115.348 115.700 0.012 0.000 2.423 56 S HA -0.056 4.409 4.470 -0.009 0.000 0.231 56 S C 0.854 175.440 174.600 -0.023 0.000 1.014 56 S CA 0.411 58.608 58.200 -0.005 0.000 0.965 56 S CB -0.081 63.118 63.200 -0.002 0.000 0.785 56 S HN 0.643 nan 8.310 nan 0.000 0.495 57 R N -0.662 119.845 120.500 0.011 0.000 2.534 57 R HA 0.409 4.744 4.340 -0.009 0.000 0.301 57 R C -0.720 175.653 176.300 0.122 0.000 0.961 57 R CA -0.624 55.477 56.100 0.001 0.000 0.871 57 R CB 0.618 30.973 30.300 0.091 0.000 1.170 57 R HN 0.281 nan 8.270 nan 0.000 0.446 58 F N 2.950 122.903 119.950 0.005 0.000 3.082 58 F HA -0.264 4.258 4.527 -0.009 0.000 0.272 58 F C 0.273 176.077 175.800 0.006 0.000 0.936 58 F CA 0.483 58.486 58.000 0.005 0.000 0.920 58 F CB -1.322 37.681 39.000 0.005 0.000 0.901 58 F HN 0.630 nan 8.300 nan 0.000 0.695 59 L N -0.851 120.439 121.223 0.112 0.000 3.839 59 L HA -0.202 4.133 4.340 -0.009 0.000 0.416 59 L C 1.388 178.309 176.870 0.085 0.000 1.195 59 L CA 1.374 56.261 54.840 0.078 0.000 0.946 59 L CB -1.828 40.273 42.059 0.070 0.000 1.891 59 L HN 1.002 nan 8.230 nan 0.000 0.963 60 G N -2.212 106.649 108.800 0.102 0.000 2.143 60 G HA2 -0.360 3.594 3.960 -0.009 0.000 0.249 60 G HA3 -0.360 3.594 3.960 -0.009 0.000 0.249 60 G C 0.746 175.694 174.900 0.081 0.000 0.981 60 G CA 0.441 45.590 45.100 0.082 0.000 0.665 60 G HN 0.372 nan 8.290 nan 0.000 0.528 61 K N 0.728 121.194 120.400 0.110 0.000 2.397 61 K HA 0.425 4.740 4.320 -0.009 0.000 0.202 61 K C 1.598 178.190 176.600 -0.013 0.000 1.022 61 K CA 0.510 56.825 56.287 0.047 0.000 1.141 61 K CB 0.374 32.895 32.500 0.034 0.000 0.857 61 K HN 0.530 nan 8.250 nan 0.000 0.514 62 G N 0.168 109.003 108.800 0.058 0.000 2.544 62 G HA2 0.253 4.208 3.960 -0.009 0.000 0.242 62 G HA3 0.253 4.208 3.960 -0.009 0.000 0.242 62 G C 0.337 175.219 174.900 -0.030 0.000 1.247 62 G CA -0.240 44.862 45.100 0.004 0.000 0.840 62 G HN 0.177 nan 8.290 nan 0.000 0.578 63 V N -0.715 119.161 119.914 -0.063 0.000 2.838 63 V HA 0.241 4.356 4.120 -0.009 0.000 0.363 63 V C 1.551 177.635 176.094 -0.017 0.000 1.324 63 V CA 0.453 62.730 62.300 -0.038 0.000 1.220 63 V CB -0.439 31.346 31.823 -0.063 0.000 1.328 63 V HN 0.860 nan 8.190 nan 0.000 0.595 64 T N -1.834 112.724 114.554 0.007 0.000 2.833 64 T HA -0.148 4.197 4.350 -0.009 0.000 0.269 64 T C 1.613 176.322 174.700 0.016 0.000 1.054 64 T CA 1.716 63.825 62.100 0.016 0.000 1.135 64 T CB -0.337 68.553 68.868 0.037 0.000 0.869 64 T HN 0.579 nan 8.240 nan 0.000 0.466 65 K N 1.492 121.906 120.400 0.024 0.000 2.001 65 K HA 0.165 4.480 4.320 -0.009 0.000 0.208 65 K C 2.877 179.499 176.600 0.036 0.000 1.048 65 K CA 1.232 57.540 56.287 0.034 0.000 0.932 65 K CB -0.537 31.988 32.500 0.043 0.000 0.715 65 K HN 0.426 nan 8.250 nan 0.000 0.437 66 A N 1.166 124.004 122.820 0.030 0.000 1.972 66 A HA -0.112 4.202 4.320 -0.009 0.000 0.219 66 A C 2.363 179.942 177.584 -0.007 0.000 1.169 66 A CA 1.329 53.383 52.037 0.028 0.000 0.635 66 A CB -0.604 18.408 19.000 0.019 0.000 0.810 66 A HN 0.080 nan 8.150 nan 0.000 0.446 67 V N -0.301 119.605 119.914 -0.014 0.000 2.358 67 V HA -0.214 3.901 4.120 -0.009 0.000 0.246 67 V C 3.030 179.102 176.094 -0.035 0.000 1.047 67 V CA 1.774 64.057 62.300 -0.027 0.000 1.035 67 V CB -1.162 30.649 31.823 -0.020 0.000 0.658 67 V HN 0.612 nan 8.190 nan 0.000 0.452 68 A N 0.237 123.044 122.820 -0.022 0.000 1.877 68 A HA -0.145 4.170 4.320 -0.009 0.000 0.216 68 A C 2.476 180.018 177.584 -0.069 0.000 1.186 68 A CA 2.100 54.120 52.037 -0.028 0.000 0.620 68 A CB -0.915 18.084 19.000 -0.002 0.000 0.822 68 A HN 0.575 nan 8.150 nan 0.000 0.443 69 A N -0.509 122.264 122.820 -0.078 0.000 1.927 69 A HA -0.110 4.205 4.320 -0.009 0.000 0.220 69 A C 2.247 179.643 177.584 -0.314 0.000 1.185 69 A CA 2.180 54.078 52.037 -0.232 0.000 0.639 69 A CB -1.018 17.880 19.000 -0.169 0.000 0.820 69 A HN 0.464 nan 8.150 nan 0.000 0.451 70 V N 0.663 120.466 119.914 -0.186 0.000 2.307 70 V HA -0.223 3.892 4.120 -0.009 0.000 0.245 70 V C 2.244 178.264 176.094 -0.124 0.000 1.045 70 V CA 2.023 64.230 62.300 -0.156 0.000 1.024 70 V CB -0.886 30.881 31.823 -0.094 0.000 0.651 70 V HN 0.571 nan 8.190 nan 0.000 0.449 71 N N 0.474 119.120 118.700 -0.091 0.000 2.244 71 N HA -0.065 4.669 4.740 -0.009 0.000 0.183 71 N C 1.506 176.972 175.510 -0.074 0.000 1.016 71 N CA 1.520 54.530 53.050 -0.066 0.000 0.866 71 N CB -0.180 38.280 38.487 -0.045 0.000 0.980 71 N HN 0.548 nan 8.380 nan 0.000 0.430 72 G N 2.201 110.945 108.800 -0.093 0.000 2.672 72 G HA2 0.002 3.956 3.960 -0.009 0.000 0.200 72 G HA3 0.002 3.956 3.960 -0.009 0.000 0.200 72 G C -1.124 173.711 174.900 -0.109 0.000 1.819 72 G CA 0.203 45.254 45.100 -0.082 0.000 0.902 72 G HN 0.146 nan 8.290 nan 0.000 0.512 73 P HA -0.108 nan 4.420 nan 0.000 0.214 73 P C 2.052 179.227 177.300 -0.208 0.000 1.163 73 P CA 1.355 64.365 63.100 -0.151 0.000 0.889 73 P CB -0.072 31.541 31.700 -0.145 0.000 0.790 74 I N 0.108 120.449 120.570 -0.382 0.000 2.118 74 I HA -0.282 3.883 4.170 -0.009 0.000 0.241 74 I C 2.746 178.777 176.117 -0.144 0.000 1.070 74 I CA 1.817 62.941 61.300 -0.293 0.000 1.327 74 I CB -1.028 36.762 38.000 -0.351 0.000 1.034 74 I HN -0.056 nan 8.210 nan 0.000 0.405 75 A N 0.251 122.995 122.820 -0.126 0.000 1.858 75 A HA -0.265 4.050 4.320 -0.009 0.000 0.216 75 A C 2.242 179.796 177.584 -0.050 0.000 1.190 75 A CA 1.659 53.653 52.037 -0.071 0.000 0.617 75 A CB -0.764 18.199 19.000 -0.061 0.000 0.827 75 A HN 0.497 nan 8.150 nan 0.000 0.443 76 Q N -0.879 118.889 119.800 -0.052 0.000 2.226 76 Q HA -0.059 4.276 4.340 -0.009 0.000 0.204 76 Q C 1.934 177.921 176.000 -0.021 0.000 0.975 76 Q CA 1.148 56.933 55.803 -0.031 0.000 0.866 76 Q CB -0.306 28.416 28.738 -0.027 0.000 0.915 76 Q HN 0.681 nan 8.270 nan 0.000 0.440 77 A N -0.370 122.434 122.820 -0.027 0.000 2.275 77 A HA 0.154 4.469 4.320 -0.009 0.000 0.212 77 A C 1.460 179.040 177.584 -0.007 0.000 1.201 77 A CA 0.190 52.222 52.037 -0.008 0.000 0.843 77 A CB 0.233 19.235 19.000 0.003 0.000 0.873 77 A HN 0.250 nan 8.150 nan 0.000 0.492 78 L N -0.401 120.814 121.223 -0.015 0.000 2.749 78 L HA 0.260 4.595 4.340 -0.009 0.000 0.242 78 L C -0.154 176.715 176.870 -0.002 0.000 1.103 78 L CA -0.354 54.481 54.840 -0.008 0.000 0.906 78 L CB 0.230 42.280 42.059 -0.015 0.000 1.228 78 L HN 0.144 nan 8.230 nan 0.000 0.517 79 I N 1.694 122.261 120.570 -0.004 0.000 2.741 79 I HA -0.005 4.159 4.170 -0.009 0.000 0.288 79 I C 1.554 177.674 176.117 0.005 0.000 1.192 79 I CA 1.525 62.826 61.300 0.001 0.000 1.426 79 I CB -0.226 37.772 38.000 -0.004 0.000 1.367 79 I HN 0.452 nan 8.210 nan 0.000 0.563 80 G N 5.606 114.412 108.800 0.010 0.000 2.225 80 G HA2 -0.229 3.725 3.960 -0.009 0.000 0.254 80 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.254 80 G C 0.593 175.500 174.900 0.012 0.000 0.988 80 G CA -0.224 44.883 45.100 0.011 0.000 0.625 80 G HN 0.492 nan 8.290 nan 0.000 0.527 81 K N 0.938 121.345 120.400 0.011 0.000 2.180 81 K HA 0.358 4.673 4.320 -0.009 0.000 0.251 81 K C -0.262 176.346 176.600 0.014 0.000 1.014 81 K CA -0.466 55.828 56.287 0.011 0.000 0.913 81 K CB 0.477 32.983 32.500 0.010 0.000 1.008 81 K HN 0.231 nan 8.250 nan 0.000 0.490 82 D N 0.568 120.976 120.400 0.013 0.000 2.422 82 D HA 0.203 4.838 4.640 -0.009 0.000 0.227 82 D C 0.639 176.947 176.300 0.014 0.000 1.190 82 D CA -0.105 53.904 54.000 0.014 0.000 0.905 82 D CB 0.573 41.381 40.800 0.013 0.000 1.034 82 D HN 0.455 nan 8.370 nan 0.000 0.507 83 A N 4.352 127.178 122.820 0.010 0.000 2.125 83 A HA -0.151 4.163 4.320 -0.009 0.000 0.219 83 A C 1.974 179.567 177.584 0.015 0.000 1.156 83 A CA 1.017 53.058 52.037 0.005 0.000 0.671 83 A CB -0.296 18.698 19.000 -0.009 0.000 0.794 83 A HN 0.563 nan 8.150 nan 0.000 0.459 84 K N -0.256 120.154 120.400 0.016 0.000 2.362 84 K HA -0.130 4.185 4.320 -0.009 0.000 0.200 84 K C -0.191 176.461 176.600 0.087 0.000 1.046 84 K CA 1.006 57.325 56.287 0.052 0.000 0.952 84 K CB -0.010 32.504 32.500 0.023 0.000 0.753 84 K HN 0.400 nan 8.250 nan 0.000 0.466 85 D N 0.318 120.747 120.400 0.048 0.000 2.518 85 D HA 0.010 4.645 4.640 -0.009 0.000 0.230 85 D C 0.732 177.052 176.300 0.033 0.000 1.138 85 D CA -0.171 53.849 54.000 0.033 0.000 0.964 85 D CB 1.030 41.841 40.800 0.018 0.000 1.011 85 D HN -0.022 nan 8.370 nan 0.000 0.517 86 Q N 3.112 122.938 119.800 0.044 0.000 2.077 86 Q HA -0.210 4.125 4.340 -0.009 0.000 0.206 86 Q C 1.776 177.786 176.000 0.018 0.000 0.989 86 Q CA 2.303 58.129 55.803 0.039 0.000 0.853 86 Q CB -0.352 28.407 28.738 0.034 0.000 0.907 86 Q HN 0.545 nan 8.270 nan 0.000 0.418 87 A N -0.565 122.259 122.820 0.006 0.000 1.978 87 A HA -0.087 4.228 4.320 -0.009 0.000 0.220 87 A C 2.245 179.834 177.584 0.009 0.000 1.170 87 A CA 1.759 53.799 52.037 0.004 0.000 0.636 87 A CB -1.233 17.765 19.000 -0.003 0.000 0.810 87 A HN 0.564 nan 8.150 nan 0.000 0.448 88 G N -0.243 108.563 108.800 0.010 0.000 2.408 88 G HA2 -0.036 3.918 3.960 -0.009 0.000 0.215 88 G HA3 -0.036 3.918 3.960 -0.009 0.000 0.215 88 G C 1.370 176.279 174.900 0.014 0.000 1.156 88 G CA 0.911 46.018 45.100 0.012 0.000 0.793 88 G HN 0.360 nan 8.290 nan 0.000 0.535 89 I N 1.941 122.521 120.570 0.015 0.000 2.179 89 I HA -0.091 4.073 4.170 -0.009 0.000 0.242 89 I C 2.082 178.209 176.117 0.016 0.000 1.088 89 I CA 1.134 62.442 61.300 0.014 0.000 1.357 89 I CB -0.913 37.094 38.000 0.012 0.000 1.051 89 I HN 0.096 nan 8.210 nan 0.000 0.409 90 D N 0.828 121.237 120.400 0.016 0.000 2.144 90 D HA -0.178 4.456 4.640 -0.009 0.000 0.200 90 D C 2.153 178.469 176.300 0.027 0.000 0.978 90 D CA 0.941 54.953 54.000 0.020 0.000 0.833 90 D CB -0.083 40.727 40.800 0.017 0.000 0.961 90 D HN 0.346 nan 8.370 nan 0.000 0.470 91 K N 0.720 121.134 120.400 0.022 0.000 2.002 91 K HA -0.106 4.209 4.320 -0.009 0.000 0.209 91 K C 2.277 178.897 176.600 0.033 0.000 1.048 91 K CA 0.790 57.091 56.287 0.024 0.000 0.930 91 K CB -0.160 32.350 32.500 0.017 0.000 0.714 91 K HN 0.056 nan 8.250 nan 0.000 0.438 92 I N 0.926 121.515 120.570 0.032 0.000 2.194 92 I HA -0.355 3.809 4.170 -0.009 0.000 0.246 92 I C 2.510 178.668 176.117 0.068 0.000 1.093 92 I CA 1.421 62.746 61.300 0.041 0.000 1.355 92 I CB -0.205 37.813 38.000 0.031 0.000 1.046 92 I HN 0.332 nan 8.210 nan 0.000 0.413 93 M N -0.060 119.580 119.600 0.068 0.000 2.099 93 M HA -0.182 4.293 4.480 -0.009 0.000 0.262 93 M C 2.442 178.828 176.300 0.143 0.000 1.067 93 M CA 1.926 57.294 55.300 0.114 0.000 1.124 93 M CB -0.418 32.227 32.600 0.076 0.000 1.353 93 M HN 0.173 nan 8.290 nan 0.000 0.410 94 I N 0.486 121.106 120.570 0.083 0.000 2.208 94 I HA -0.324 3.841 4.170 -0.009 0.000 0.245 94 I C 1.849 177.990 176.117 0.041 0.000 1.097 94 I CA 1.254 62.589 61.300 0.058 0.000 1.363 94 I CB -0.498 37.523 38.000 0.035 0.000 1.051 94 I HN 0.280 nan 8.210 nan 0.000 0.413 95 D N 0.296 120.722 120.400 0.043 0.000 2.183 95 D HA -0.112 4.523 4.640 -0.009 0.000 0.203 95 D C 2.006 178.327 176.300 0.035 0.000 0.969 95 D CA 0.869 54.886 54.000 0.028 0.000 0.842 95 D CB -0.104 40.712 40.800 0.027 0.000 0.957 95 D HN 0.172 nan 8.370 nan 0.000 0.484 96 L N 1.218 122.497 121.223 0.094 0.000 2.093 96 L HA -0.124 4.211 4.340 -0.009 0.000 0.208 96 L C 1.717 178.609 176.870 0.035 0.000 1.085 96 L CA 1.733 56.666 54.840 0.156 0.000 0.755 96 L CB -0.596 41.649 42.059 0.311 0.000 0.904 96 L HN -0.131 nan 8.230 nan 0.000 0.435 97 D N -0.612 119.766 120.400 -0.035 0.000 2.104 97 D HA -0.100 4.535 4.640 -0.009 0.000 0.194 97 D C 1.611 177.721 176.300 -0.317 0.000 0.994 97 D CA 1.832 55.559 54.000 -0.455 0.000 0.830 97 D CB -0.189 40.500 40.800 -0.185 0.000 0.959 97 D HN 0.496 nan 8.370 nan 0.000 0.452 98 G N -0.390 108.326 108.800 -0.141 0.000 2.143 98 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.248 98 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.248 98 G C 0.388 175.232 174.900 -0.092 0.000 0.991 98 G CA 1.054 46.093 45.100 -0.101 0.000 0.689 98 G HN 0.838 nan 8.290 nan 0.000 0.522 99 T N -4.116 110.383 114.554 -0.091 0.000 2.883 99 T HA 0.719 5.063 4.350 -0.009 0.000 0.296 99 T C 0.791 175.467 174.700 -0.040 0.000 1.117 99 T CA 0.191 62.251 62.100 -0.067 0.000 1.006 99 T CB 2.140 70.959 68.868 -0.082 0.000 1.191 99 T HN 0.039 nan 8.240 nan 0.000 0.508 100 E N 0.912 121.096 120.200 -0.027 0.000 2.016 100 E HA -0.093 4.251 4.350 -0.009 0.000 0.190 100 E C 1.697 178.294 176.600 -0.005 0.000 0.985 100 E CA 1.417 57.809 56.400 -0.012 0.000 0.802 100 E CB -0.136 29.559 29.700 -0.008 0.000 0.762 100 E HN 0.871 nan 8.360 nan 0.000 0.448 101 N N 1.010 119.706 118.700 -0.006 0.000 2.515 101 N HA -0.036 4.699 4.740 -0.009 0.000 0.191 101 N C -0.414 175.097 175.510 0.001 0.000 1.182 101 N CA 0.096 53.148 53.050 0.003 0.000 0.879 101 N CB -0.056 38.434 38.487 0.004 0.000 0.984 101 N HN -0.050 nan 8.380 nan 0.000 0.453 102 K N 0.211 120.603 120.400 -0.013 0.000 3.096 102 K HA -0.156 4.159 4.320 -0.009 0.000 0.266 102 K C 0.371 176.959 176.600 -0.020 0.000 1.043 102 K CA 0.679 56.956 56.287 -0.016 0.000 0.758 102 K CB -1.869 30.645 32.500 0.023 0.000 1.260 102 K HN 0.566 nan 8.250 nan 0.000 0.481 103 S N -0.804 114.872 115.700 -0.039 0.000 2.660 103 S HA -0.026 4.438 4.470 -0.009 0.000 0.223 103 S C 1.468 176.035 174.600 -0.055 0.000 0.963 103 S CA 0.460 58.642 58.200 -0.031 0.000 0.932 103 S CB 0.391 63.576 63.200 -0.026 0.000 0.775 103 S HN 0.444 nan 8.310 nan 0.000 0.531 104 K N 0.342 120.666 120.400 -0.127 0.000 2.102 104 K HA 0.184 4.499 4.320 -0.009 0.000 0.206 104 K C 0.961 177.511 176.600 -0.083 0.000 1.031 104 K CA 0.786 56.949 56.287 -0.207 0.000 0.962 104 K CB -0.130 32.084 32.500 -0.478 0.000 0.811 104 K HN 0.371 nan 8.250 nan 0.000 0.453 105 F N 0.492 120.441 119.950 -0.003 0.000 2.473 105 F HA 0.282 4.803 4.527 -0.009 0.000 0.294 105 F C 0.922 176.717 175.800 -0.008 0.000 1.103 105 F CA 0.637 58.634 58.000 -0.005 0.000 1.442 105 F CB -0.060 38.936 39.000 -0.007 0.000 1.097 105 F HN 0.308 nan 8.300 nan 0.000 0.547 106 G N -0.135 108.760 108.800 0.158 0.000 3.055 106 G HA2 0.164 4.119 3.960 -0.009 0.000 0.686 106 G HA3 0.164 4.119 3.960 -0.009 0.000 0.686 106 G C 0.700 175.648 174.900 0.080 0.000 1.087 106 G CA -0.521 44.632 45.100 0.088 0.000 0.779 106 G HN 0.464 nan 8.290 nan 0.000 0.599 107 A N 2.091 124.941 122.820 0.050 0.000 1.978 107 A HA -0.123 4.191 4.320 -0.009 0.000 0.220 107 A C 2.356 179.953 177.584 0.021 0.000 1.170 107 A CA 2.415 54.476 52.037 0.040 0.000 0.636 107 A CB -0.440 18.582 19.000 0.038 0.000 0.810 107 A HN 1.680 nan 8.150 nan 0.000 0.448 108 N N 0.943 119.653 118.700 0.016 0.000 2.188 108 N HA -0.020 4.715 4.740 -0.009 0.000 0.184 108 N C 1.606 177.104 175.510 -0.020 0.000 1.018 108 N CA 1.810 54.855 53.050 -0.009 0.000 0.858 108 N CB -0.892 37.589 38.487 -0.009 0.000 0.989 108 N HN 0.379 nan 8.380 nan 0.000 0.426 109 A N 1.505 124.327 122.820 0.005 0.000 1.855 109 A HA 0.086 4.401 4.320 -0.009 0.000 0.215 109 A C 2.436 180.007 177.584 -0.023 0.000 1.191 109 A CA 1.011 53.041 52.037 -0.010 0.000 0.613 109 A CB -0.737 18.271 19.000 0.013 0.000 0.829 109 A HN 0.251 nan 8.150 nan 0.000 0.442 110 I N -0.230 120.349 120.570 0.015 0.000 2.179 110 I HA -0.213 3.952 4.170 -0.009 0.000 0.242 110 I C 2.514 178.611 176.117 -0.034 0.000 1.088 110 I CA 0.940 62.246 61.300 0.010 0.000 1.357 110 I CB -0.316 37.721 38.000 0.061 0.000 1.051 110 I HN 0.331 nan 8.210 nan 0.000 0.409 111 L N 1.358 122.549 121.223 -0.052 0.000 1.989 111 L HA -0.242 4.093 4.340 -0.009 0.000 0.211 111 L C 2.769 179.543 176.870 -0.160 0.000 1.071 111 L CA 2.512 57.277 54.840 -0.125 0.000 0.749 111 L CB -1.032 40.934 42.059 -0.154 0.000 0.890 111 L HN 0.264 nan 8.230 nan 0.000 0.431 112 A N -0.572 122.173 122.820 -0.126 0.000 1.892 112 A HA -0.196 4.119 4.320 -0.009 0.000 0.218 112 A C 2.291 179.816 177.584 -0.098 0.000 1.188 112 A CA 2.335 54.302 52.037 -0.117 0.000 0.631 112 A CB -0.932 18.018 19.000 -0.083 0.000 0.822 112 A HN 0.383 nan 8.150 nan 0.000 0.447 113 V N -0.480 119.387 119.914 -0.078 0.000 2.307 113 V HA -0.194 3.921 4.120 -0.009 0.000 0.245 113 V C 2.780 178.838 176.094 -0.060 0.000 1.045 113 V CA 2.201 64.463 62.300 -0.063 0.000 1.024 113 V CB -0.983 30.805 31.823 -0.058 0.000 0.651 113 V HN 0.691 nan 8.190 nan 0.000 0.449 114 S N -0.101 115.561 115.700 -0.063 0.000 2.374 114 S HA -0.184 4.281 4.470 -0.009 0.000 0.227 114 S C 1.936 176.499 174.600 -0.061 0.000 1.037 114 S CA 1.855 60.024 58.200 -0.052 0.000 1.024 114 S CB -0.337 62.831 63.200 -0.053 0.000 0.861 114 S HN 0.523 nan 8.310 nan 0.000 0.456 115 L N 0.679 121.838 121.223 -0.107 0.000 2.131 115 L HA 0.072 4.407 4.340 -0.009 0.000 0.206 115 L C 3.022 179.850 176.870 -0.069 0.000 1.087 115 L CA 1.013 55.790 54.840 -0.104 0.000 0.767 115 L CB -0.774 41.168 42.059 -0.195 0.000 0.917 115 L HN 0.425 nan 8.230 nan 0.000 0.441 116 A N 0.603 123.378 122.820 -0.075 0.000 1.930 116 A HA -0.256 4.059 4.320 -0.009 0.000 0.217 116 A C 2.008 179.553 177.584 -0.064 0.000 1.175 116 A CA 2.099 54.094 52.037 -0.069 0.000 0.627 116 A CB -0.759 18.201 19.000 -0.067 0.000 0.815 116 A HN 0.502 nan 8.150 nan 0.000 0.443 117 N N 0.311 118.981 118.700 -0.049 0.000 2.058 117 N HA -0.112 4.622 4.740 -0.009 0.000 0.191 117 N C 1.791 177.274 175.510 -0.045 0.000 1.037 117 N CA 2.201 55.227 53.050 -0.039 0.000 0.848 117 N CB -0.385 38.091 38.487 -0.017 0.000 1.021 117 N HN 0.329 nan 8.380 nan 0.000 0.422 118 A N 0.512 123.328 122.820 -0.007 0.000 1.908 118 A HA -0.182 4.133 4.320 -0.009 0.000 0.218 118 A C 2.084 179.616 177.584 -0.086 0.000 1.181 118 A CA 1.626 53.688 52.037 0.043 0.000 0.627 118 A CB -0.568 18.506 19.000 0.124 0.000 0.818 118 A HN 0.419 nan 8.150 nan 0.000 0.445 119 K N -0.528 119.829 120.400 -0.073 0.000 2.148 119 K HA -0.003 4.311 4.320 -0.009 0.000 0.204 119 K C 2.261 178.770 176.600 -0.151 0.000 1.050 119 K CA 0.930 57.157 56.287 -0.101 0.000 0.942 119 K CB -0.252 32.208 32.500 -0.067 0.000 0.724 119 K HN 0.472 nan 8.250 nan 0.000 0.446 120 A N 1.587 124.322 122.820 -0.143 0.000 1.872 120 A HA -0.031 4.284 4.320 -0.009 0.000 0.214 120 A C 2.397 179.850 177.584 -0.218 0.000 1.187 120 A CA 1.551 53.510 52.037 -0.131 0.000 0.614 120 A CB -0.628 18.320 19.000 -0.087 0.000 0.826 120 A HN 0.285 nan 8.150 nan 0.000 0.442 121 A N 0.132 122.775 122.820 -0.295 0.000 1.883 121 A HA 0.091 4.406 4.320 -0.009 0.000 0.217 121 A C 2.536 179.752 177.584 -0.613 0.000 1.186 121 A CA 2.405 54.183 52.037 -0.431 0.000 0.624 121 A CB -1.210 17.516 19.000 -0.456 0.000 0.822 121 A HN 1.146 nan 8.150 nan 0.000 0.444 122 A N -0.130 122.232 122.820 -0.762 0.000 1.903 122 A HA 0.012 4.326 4.320 -0.009 0.000 0.219 122 A C 2.539 179.911 177.584 -0.353 0.000 1.191 122 A CA 2.700 54.422 52.037 -0.525 0.000 0.638 122 A CB -1.159 17.652 19.000 -0.316 0.000 0.823 122 A HN 1.201 nan 8.150 nan 0.000 0.451 123 A N -0.430 122.200 122.820 -0.317 0.000 1.902 123 A HA 0.186 4.501 4.320 -0.009 0.000 0.217 123 A C 2.501 179.708 177.584 -0.629 0.000 1.181 123 A CA 2.060 53.932 52.037 -0.275 0.000 0.623 123 A CB -1.041 17.907 19.000 -0.086 0.000 0.818 123 A HN 1.199 nan 8.150 nan 0.000 0.443 124 A N -0.104 122.168 122.820 -0.914 0.000 2.024 124 A HA -0.134 4.181 4.320 -0.009 0.000 0.220 124 A C 1.781 178.876 177.584 -0.815 0.000 1.164 124 A CA 1.593 52.716 52.037 -1.522 0.000 0.643 124 A CB -0.342 18.168 19.000 -0.817 0.000 0.806 124 A HN 0.538 nan 8.150 nan 0.000 0.451 125 K N -0.688 119.427 120.400 -0.475 0.000 2.500 125 K HA 0.275 4.590 4.320 -0.009 0.000 0.206 125 K C 0.778 177.261 176.600 -0.195 0.000 1.034 125 K CA 0.306 56.437 56.287 -0.260 0.000 1.179 125 K CB -0.157 32.251 32.500 -0.153 0.000 0.884 125 K HN 0.501 nan 8.250 nan 0.000 0.493 126 G N 3.102 111.760 108.800 -0.236 0.000 2.379 126 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.297 126 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.297 126 G C 0.018 174.858 174.900 -0.100 0.000 1.004 126 G CA 1.230 46.255 45.100 -0.124 0.000 0.921 126 G HN 0.505 nan 8.290 nan 0.000 0.511 127 M N -3.178 116.341 119.600 -0.135 0.000 2.531 127 M HA 0.768 5.243 4.480 -0.009 0.000 0.286 127 M C -3.033 173.148 176.300 -0.199 0.000 1.232 127 M CA -2.561 52.659 55.300 -0.134 0.000 0.877 127 M CB 1.618 34.163 32.600 -0.092 0.000 1.726 127 M HN -0.138 nan 8.290 nan 0.000 0.463 128 P HA 0.037 nan 4.420 nan 0.000 0.272 128 P C 0.373 177.432 177.300 -0.402 0.000 1.248 128 P CA -0.534 62.298 63.100 -0.448 0.000 0.799 128 P CB 0.461 31.615 31.700 -0.910 0.000 0.997 129 L N 1.260 122.298 121.223 -0.307 0.000 2.072 129 L HA -0.146 4.189 4.340 -0.009 0.000 0.205 129 L C 2.180 179.030 176.870 -0.032 0.000 1.079 129 L CA 1.726 56.505 54.840 -0.102 0.000 0.752 129 L CB -1.802 40.252 42.059 -0.008 0.000 0.906 129 L HN 0.445 nan 8.230 nan 0.000 0.436 130 Y N -0.725 119.618 120.300 0.070 0.000 2.333 130 Y HA -0.134 4.411 4.550 -0.009 0.000 0.290 130 Y C 2.321 178.340 175.900 0.198 0.000 1.144 130 Y CA 1.388 59.547 58.100 0.098 0.000 1.228 130 Y CB -1.237 37.233 38.460 0.016 0.000 0.985 130 Y HN 0.471 nan 8.280 nan 0.000 0.542 131 E N -0.313 119.869 120.200 -0.029 0.000 2.112 131 E HA -0.222 4.123 4.350 -0.009 0.000 0.190 131 E C 1.992 178.680 176.600 0.146 0.000 0.979 131 E CA 0.874 57.397 56.400 0.204 0.000 0.814 131 E CB -0.315 29.392 29.700 0.011 0.000 0.762 131 E HN 0.651 nan 8.360 nan 0.000 0.460 132 H N 0.543 119.596 119.070 -0.028 0.000 2.357 132 H HA -0.046 4.504 4.556 -0.009 0.000 0.301 132 H C 1.863 177.200 175.328 0.016 0.000 1.082 132 H CA 1.990 58.023 56.048 -0.024 0.000 1.342 132 H CB -0.100 29.624 29.762 -0.063 0.000 1.389 132 H HN 0.178 nan 8.280 nan 0.000 0.511 133 I N 0.139 120.719 120.570 0.016 0.000 2.113 133 I HA -0.286 3.878 4.170 -0.009 0.000 0.238 133 I C 2.757 178.856 176.117 -0.030 0.000 1.070 133 I CA 1.147 62.436 61.300 -0.019 0.000 1.332 133 I CB -0.706 37.352 38.000 0.097 0.000 1.044 133 I HN 0.419 nan 8.210 nan 0.000 0.402 134 A N 0.361 123.217 122.820 0.059 0.000 1.927 134 A HA -0.301 4.014 4.320 -0.009 0.000 0.220 134 A C 2.220 179.764 177.584 -0.067 0.000 1.185 134 A CA 2.203 54.238 52.037 -0.003 0.000 0.639 134 A CB -0.780 18.204 19.000 -0.027 0.000 0.820 134 A HN 0.512 nan 8.150 nan 0.000 0.451 135 E N -0.515 119.643 120.200 -0.070 0.000 2.051 135 E HA -0.132 4.212 4.350 -0.009 0.000 0.192 135 E C 1.945 178.468 176.600 -0.127 0.000 0.991 135 E CA 1.148 57.492 56.400 -0.093 0.000 0.799 135 E CB -0.277 29.376 29.700 -0.078 0.000 0.748 135 E HN 0.661 nan 8.360 nan 0.000 0.449 136 L N 0.936 122.038 121.223 -0.203 0.000 2.265 136 L HA -0.173 4.161 4.340 -0.009 0.000 0.215 136 L C 2.184 178.992 176.870 -0.104 0.000 1.117 136 L CA 0.785 55.514 54.840 -0.185 0.000 0.782 136 L CB -0.373 41.532 42.059 -0.257 0.000 0.914 136 L HN 0.206 nan 8.230 nan 0.000 0.441 137 N N -0.320 118.328 118.700 -0.086 0.000 2.463 137 N HA -0.053 4.682 4.740 -0.009 0.000 0.181 137 N C 1.181 176.656 175.510 -0.059 0.000 1.078 137 N CA 0.582 53.596 53.050 -0.059 0.000 0.902 137 N CB 0.352 38.811 38.487 -0.046 0.000 0.970 137 N HN 0.370 nan 8.380 nan 0.000 0.451 138 G N 0.685 109.445 108.800 -0.067 0.000 2.132 138 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.234 138 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.234 138 G C 0.195 175.055 174.900 -0.066 0.000 0.989 138 G CA 0.577 45.641 45.100 -0.060 0.000 0.676 138 G HN 0.460 nan 8.290 nan 0.000 0.522 139 T N -2.420 112.084 114.554 -0.084 0.000 3.734 139 T HA 0.619 4.963 4.350 -0.009 0.000 0.238 139 T C -0.898 173.703 174.700 -0.166 0.000 1.205 139 T CA -0.289 61.745 62.100 -0.109 0.000 1.606 139 T CB 1.922 70.727 68.868 -0.106 0.000 0.832 139 T HN 0.067 nan 8.240 nan 0.000 0.655 140 P HA -0.085 nan 4.420 nan 0.000 0.220 140 P C 1.575 178.706 177.300 -0.281 0.000 1.144 140 P CA 1.280 64.289 63.100 -0.151 0.000 0.800 140 P CB -0.213 31.445 31.700 -0.070 0.000 0.772 141 G N -0.303 108.336 108.800 -0.268 0.000 2.437 141 G HA2 0.021 3.975 3.960 -0.009 0.000 0.212 141 G HA3 0.021 3.975 3.960 -0.009 0.000 0.212 141 G C 0.838 175.433 174.900 -0.508 0.000 1.174 141 G CA 0.471 45.395 45.100 -0.294 0.000 0.811 141 G HN 0.544 nan 8.290 nan 0.000 0.537 142 K N -0.180 119.992 120.400 -0.381 0.000 2.530 142 K HA 0.328 4.642 4.320 -0.009 0.000 0.280 142 K C -1.051 175.276 176.600 -0.455 0.000 1.004 142 K CA 0.386 56.495 56.287 -0.298 0.000 1.071 142 K CB -0.569 31.829 32.500 -0.170 0.000 0.876 142 K HN 0.377 nan 8.250 nan 0.000 0.487 143 Y N -0.788 119.513 120.300 0.002 0.000 2.558 143 Y HA 0.571 5.116 4.550 -0.009 0.000 0.333 143 Y C -0.063 175.826 175.900 -0.019 0.000 1.125 143 Y CA -0.611 57.483 58.100 -0.011 0.000 1.039 143 Y CB 2.598 41.045 38.460 -0.023 0.000 1.331 143 Y HN 1.036 nan 8.280 nan 0.000 0.456 144 S N 2.102 117.898 115.700 0.159 0.000 2.579 144 S HA 0.564 5.029 4.470 -0.009 0.000 0.290 144 S C -1.794 172.845 174.600 0.064 0.000 1.123 144 S CA -1.064 57.186 58.200 0.083 0.000 0.894 144 S CB 0.849 64.079 63.200 0.049 0.000 1.095 144 S HN 0.364 nan 8.310 nan 0.000 0.450 145 M N 4.006 123.660 119.600 0.090 0.000 2.143 145 M HA 0.395 4.870 4.480 -0.009 0.000 0.348 145 M C -2.281 174.131 176.300 0.188 0.000 1.375 145 M CA -2.667 52.710 55.300 0.128 0.000 1.124 145 M CB -0.057 32.637 32.600 0.157 0.000 1.669 145 M HN 0.540 nan 8.290 nan 0.000 0.469 146 P HA 0.079 nan 4.420 nan 0.000 0.269 146 P C -0.442 176.959 177.300 0.168 0.000 1.215 146 P CA -0.278 62.869 63.100 0.079 0.000 0.780 146 P CB 0.738 32.464 31.700 0.042 0.000 0.898 147 V N 5.291 125.230 119.914 0.041 0.000 2.387 147 V HA 0.133 4.248 4.120 -0.009 0.000 0.260 147 V C -1.561 174.598 176.094 0.108 0.000 1.054 147 V CA -1.387 60.963 62.300 0.084 0.000 0.967 147 V CB 0.351 32.108 31.823 -0.111 0.000 1.036 147 V HN 0.572 nan 8.190 nan 0.000 0.481 148 P HA 0.179 nan 4.420 nan 0.000 0.281 148 P C -0.383 176.974 177.300 0.095 0.000 1.286 148 P CA -0.353 62.837 63.100 0.150 0.000 0.772 148 P CB 0.758 32.625 31.700 0.277 0.000 0.862 149 M N 2.745 122.380 119.600 0.058 0.000 2.435 149 M HA 0.394 4.869 4.480 -0.009 0.000 0.344 149 M C -0.187 176.144 176.300 0.051 0.000 1.329 149 M CA -0.193 55.133 55.300 0.044 0.000 1.320 149 M CB -0.159 32.457 32.600 0.027 0.000 1.309 149 M HN 0.078 nan 8.290 nan 0.000 0.451 150 M N 2.623 122.259 119.600 0.061 0.000 2.217 150 M HA 0.193 4.668 4.480 -0.009 0.000 0.352 150 M C 0.169 176.516 176.300 0.078 0.000 1.376 150 M CA -0.001 55.340 55.300 0.068 0.000 1.107 150 M CB 0.004 32.609 32.600 0.008 0.000 1.723 150 M HN 0.614 nan 8.290 nan 0.000 0.461 151 N N 2.337 121.089 118.700 0.087 0.000 2.453 151 N HA 0.277 5.012 4.740 -0.009 0.000 0.253 151 N C -0.073 175.518 175.510 0.135 0.000 1.252 151 N CA 0.395 53.516 53.050 0.117 0.000 0.917 151 N CB 0.832 39.395 38.487 0.126 0.000 1.117 151 N HN 0.802 nan 8.380 nan 0.000 0.442 152 I N 0.364 121.041 120.570 0.180 0.000 5.285 152 I HA 0.276 4.441 4.170 -0.009 0.000 0.351 152 I C -1.133 175.150 176.117 0.277 0.000 1.206 152 I CA 0.105 61.543 61.300 0.230 0.000 1.527 152 I CB 0.514 38.655 38.000 0.235 0.000 1.694 152 I HN 0.308 nan 8.210 nan 0.000 0.585 153 I N 2.527 123.260 120.570 0.272 0.000 2.529 153 I HA 0.314 4.479 4.170 -0.009 0.000 0.284 153 I C -1.147 175.134 176.117 0.273 0.000 1.088 153 I CA -0.283 61.193 61.300 0.292 0.000 1.062 153 I CB 1.237 39.416 38.000 0.299 0.000 1.218 153 I HN 0.104 nan 8.210 nan 0.000 0.442 154 N N 3.244 122.076 118.700 0.219 0.000 2.489 154 N HA 0.829 5.564 4.740 -0.009 0.000 0.284 154 N C 0.375 175.986 175.510 0.169 0.000 1.158 154 N CA -0.388 52.772 53.050 0.183 0.000 0.965 154 N CB 2.012 40.615 38.487 0.194 0.000 1.195 154 N HN 0.752 nan 8.380 nan 0.000 0.506 155 G N -1.865 107.010 108.800 0.126 0.000 2.846 155 G HA2 0.613 4.568 3.960 -0.009 0.000 0.299 155 G HA3 0.613 4.568 3.960 -0.009 0.000 0.299 155 G C 0.116 175.072 174.900 0.092 0.000 1.242 155 G CA -0.136 45.031 45.100 0.112 0.000 0.800 155 G HN 0.773 nan 8.290 nan 0.000 0.538 156 G N -0.017 108.835 108.800 0.086 0.000 2.614 156 G HA2 -0.283 3.671 3.960 -0.009 0.000 0.303 156 G HA3 -0.283 3.671 3.960 -0.009 0.000 0.303 156 G C 0.720 175.672 174.900 0.088 0.000 1.270 156 G CA 1.158 46.310 45.100 0.087 0.000 0.988 156 G HN 0.895 nan 8.290 nan 0.000 0.551 157 E N 0.762 120.999 120.200 0.061 0.000 2.485 157 E HA 0.194 4.539 4.350 -0.009 0.000 0.194 157 E C 1.401 178.148 176.600 0.247 0.000 1.098 157 E CA 0.421 56.886 56.400 0.108 0.000 0.878 157 E CB -0.224 29.523 29.700 0.077 0.000 0.939 157 E HN 0.660 nan 8.360 nan 0.000 0.503 158 H N -1.200 117.899 119.070 0.049 0.000 2.528 158 H HA 0.599 5.149 4.556 -0.009 0.000 0.282 158 H C -0.358 175.003 175.328 0.056 0.000 1.097 158 H CA -0.167 55.908 56.048 0.045 0.000 1.121 158 H CB 0.762 30.549 29.762 0.041 0.000 1.590 158 H HN 0.079 nan 8.280 nan 0.000 0.553 159 A N 0.665 123.586 122.820 0.169 0.000 2.571 159 A HA 0.105 4.419 4.320 -0.009 0.000 0.296 159 A C -1.740 175.905 177.584 0.101 0.000 1.005 159 A CA -0.854 51.257 52.037 0.123 0.000 0.682 159 A CB 0.853 19.934 19.000 0.135 0.000 1.292 159 A HN 0.206 nan 8.150 nan 0.000 0.420 160 D N 0.914 121.365 120.400 0.084 0.000 2.639 160 D HA 0.459 5.094 4.640 -0.009 0.000 0.233 160 D C 0.380 176.721 176.300 0.068 0.000 1.161 160 D CA 0.294 54.336 54.000 0.070 0.000 1.003 160 D CB -0.136 40.699 40.800 0.058 0.000 1.034 160 D HN 0.617 nan 8.370 nan 0.000 0.514 161 N N 0.044 118.788 118.700 0.074 0.000 3.567 161 N HA 0.375 5.110 4.740 -0.009 0.000 0.347 161 N C 0.421 175.969 175.510 0.064 0.000 1.553 161 N CA -0.208 52.884 53.050 0.070 0.000 0.636 161 N CB -0.163 38.375 38.487 0.085 0.000 2.483 161 N HN -0.044 nan 8.380 nan 0.000 0.608 162 N N -1.173 117.568 118.700 0.068 0.000 2.118 162 N HA 0.325 5.060 4.740 -0.009 0.000 0.226 162 N C -0.677 174.875 175.510 0.071 0.000 1.305 162 N CA -0.151 52.935 53.050 0.059 0.000 0.890 162 N CB 0.256 38.772 38.487 0.049 0.000 1.118 162 N HN 0.329 nan 8.380 nan 0.000 0.511 163 V N 1.923 121.895 119.914 0.096 0.000 2.508 163 V HA 0.132 4.247 4.120 -0.009 0.000 0.281 163 V C 0.317 176.468 176.094 0.096 0.000 1.041 163 V CA -0.203 62.172 62.300 0.126 0.000 1.016 163 V CB 1.262 33.195 31.823 0.183 0.000 0.984 163 V HN 0.412 nan 8.190 nan 0.000 0.478 164 D N 2.959 123.403 120.400 0.073 0.000 2.137 164 D HA 0.009 4.644 4.640 -0.009 0.000 0.202 164 D C 0.778 177.142 176.300 0.107 0.000 0.970 164 D CA 0.840 54.861 54.000 0.035 0.000 0.837 164 D CB 0.209 40.919 40.800 -0.151 0.000 0.981 164 D HN 0.403 nan 8.370 nan 0.000 0.475 165 I N 1.815 122.418 120.570 0.054 0.000 2.752 165 I HA -0.128 4.036 4.170 -0.009 0.000 0.289 165 I C 1.863 177.916 176.117 -0.107 0.000 1.197 165 I CA 0.494 61.756 61.300 -0.063 0.000 1.432 165 I CB 0.701 38.417 38.000 -0.474 0.000 1.359 165 I HN -0.080 nan 8.210 nan 0.000 0.571 166 Q N 5.269 125.017 119.800 -0.087 0.000 2.084 166 Q HA -0.129 4.206 4.340 -0.009 0.000 0.202 166 Q C -0.252 175.692 176.000 -0.093 0.000 0.978 166 Q CA 1.586 57.313 55.803 -0.127 0.000 0.844 166 Q CB 0.313 28.920 28.738 -0.218 0.000 0.898 166 Q HN 0.773 nan 8.270 nan 0.000 0.426 167 E N -1.662 118.432 120.200 -0.176 0.000 2.378 167 E HA 0.308 4.652 4.350 -0.009 0.000 0.283 167 E C -1.520 174.945 176.600 -0.226 0.000 0.979 167 E CA -0.759 55.585 56.400 -0.094 0.000 0.795 167 E CB 0.488 30.225 29.700 0.061 0.000 1.221 167 E HN -0.030 nan 8.360 nan 0.000 0.428 168 F N 1.887 121.885 119.950 0.079 0.000 2.469 168 F HA 0.564 5.085 4.527 -0.008 0.000 0.332 168 F C 0.196 176.032 175.800 0.060 0.000 1.103 168 F CA -0.432 57.599 58.000 0.050 0.000 0.979 168 F CB 1.868 40.884 39.000 0.027 0.000 1.137 168 F HN 0.405 nan 8.300 nan 0.000 0.463 169 M N 4.495 124.246 119.600 0.252 0.000 2.727 169 M HA 0.668 5.142 4.480 -0.009 0.000 0.300 169 M C -1.003 175.371 176.300 0.123 0.000 1.246 169 M CA -0.979 54.416 55.300 0.157 0.000 0.835 169 M CB 2.995 35.659 32.600 0.107 0.000 1.755 169 M HN 0.465 nan 8.290 nan 0.000 0.473 170 I N -0.868 119.752 120.570 0.084 0.000 2.608 170 I HA 0.551 4.715 4.170 -0.009 0.000 0.295 170 I C -1.486 174.648 176.117 0.029 0.000 1.049 170 I CA -0.794 60.536 61.300 0.049 0.000 1.063 170 I CB 2.025 40.045 38.000 0.034 0.000 1.248 170 I HN 0.663 nan 8.210 nan 0.000 0.424 171 Q N 5.563 125.375 119.800 0.020 0.000 2.357 171 Q HA 0.395 4.729 4.340 -0.009 0.000 0.266 171 Q C -2.470 173.537 176.000 0.013 0.000 1.021 171 Q CA -1.733 54.084 55.803 0.022 0.000 0.784 171 Q CB 2.162 30.914 28.738 0.024 0.000 1.243 171 Q HN 0.461 nan 8.270 nan 0.000 0.465 172 P HA -0.082 nan 4.420 nan 0.000 0.232 172 P C 0.950 178.322 177.300 0.121 0.000 1.738 172 P CA 0.196 63.297 63.100 0.003 0.000 0.948 172 P CB -0.162 31.510 31.700 -0.046 0.000 1.943 173 V N -1.968 117.995 119.914 0.083 0.000 2.626 173 V HA -0.053 4.062 4.120 -0.009 0.000 0.252 173 V C 2.026 178.190 176.094 0.116 0.000 1.067 173 V CA 2.027 64.377 62.300 0.085 0.000 1.081 173 V CB -1.636 30.196 31.823 0.015 0.000 0.686 173 V HN 0.289 nan 8.190 nan 0.000 0.468 174 G N 0.085 108.937 108.800 0.087 0.000 2.776 174 G HA2 0.336 4.291 3.960 -0.009 0.000 0.209 174 G HA3 0.336 4.291 3.960 -0.009 0.000 0.209 174 G C 0.651 175.619 174.900 0.112 0.000 1.145 174 G CA 0.471 45.625 45.100 0.091 0.000 0.791 174 G HN 0.978 nan 8.290 nan 0.000 0.530 175 A N -0.956 121.955 122.820 0.152 0.000 2.304 175 A HA 0.661 4.976 4.320 -0.009 0.000 0.271 175 A C 1.374 179.059 177.584 0.169 0.000 1.091 175 A CA 0.485 52.573 52.037 0.085 0.000 0.812 175 A CB 0.782 19.725 19.000 -0.095 0.000 1.056 175 A HN 0.427 nan 8.150 nan 0.000 0.489 176 K N -0.219 120.210 120.400 0.048 0.000 2.354 176 K HA 0.409 4.723 4.320 -0.009 0.000 0.194 176 K C 0.622 177.243 176.600 0.035 0.000 1.045 176 K CA 1.513 57.858 56.287 0.098 0.000 1.026 176 K CB -0.338 32.189 32.500 0.046 0.000 0.866 176 K HN 1.478 nan 8.250 nan 0.000 0.530 177 T N -5.181 109.226 114.554 -0.245 0.000 2.868 177 T HA 0.347 4.691 4.350 -0.009 0.000 0.306 177 T C 0.687 174.918 174.700 -0.782 0.000 1.224 177 T CA 0.123 61.994 62.100 -0.382 0.000 1.012 177 T CB 1.233 70.000 68.868 -0.169 0.000 1.221 177 T HN 0.127 nan 8.240 nan 0.000 0.499 178 V N 1.309 120.812 119.914 -0.685 0.000 2.490 178 V HA -0.102 4.013 4.120 -0.009 0.000 0.250 178 V C 2.566 178.477 176.094 -0.305 0.000 1.061 178 V CA 2.507 64.488 62.300 -0.531 0.000 1.064 178 V CB -0.784 30.941 31.823 -0.164 0.000 0.670 178 V HN 0.990 nan 8.190 nan 0.000 0.461 179 K N -0.054 120.213 120.400 -0.221 0.000 2.032 179 K HA -0.208 4.107 4.320 -0.009 0.000 0.209 179 K C 2.189 178.700 176.600 -0.148 0.000 1.048 179 K CA 2.163 58.366 56.287 -0.141 0.000 0.927 179 K CB -0.348 32.094 32.500 -0.098 0.000 0.712 179 K HN 0.653 nan 8.250 nan 0.000 0.441 180 E N 0.480 120.576 120.200 -0.174 0.000 2.106 180 E HA -0.077 4.267 4.350 -0.009 0.000 0.192 180 E C 1.875 178.379 176.600 -0.160 0.000 0.984 180 E CA 1.252 57.575 56.400 -0.129 0.000 0.806 180 E CB -0.839 28.798 29.700 -0.105 0.000 0.750 180 E HN 0.581 nan 8.360 nan 0.000 0.458 181 A N 0.631 123.294 122.820 -0.260 0.000 1.908 181 A HA -0.057 4.257 4.320 -0.009 0.000 0.218 181 A C 2.503 179.959 177.584 -0.214 0.000 1.181 181 A CA 1.649 53.547 52.037 -0.233 0.000 0.627 181 A CB -0.481 18.342 19.000 -0.294 0.000 0.818 181 A HN 0.519 nan 8.150 nan 0.000 0.445 182 I N -1.116 119.314 120.570 -0.234 0.000 2.226 182 I HA -0.252 3.912 4.170 -0.009 0.000 0.245 182 I C 2.683 178.679 176.117 -0.202 0.000 1.100 182 I CA 1.698 62.824 61.300 -0.291 0.000 1.374 182 I CB -0.276 37.571 38.000 -0.255 0.000 1.057 182 I HN 0.384 nan 8.210 nan 0.000 0.413 183 R N 0.881 121.308 120.500 -0.122 0.000 2.081 183 R HA -0.172 4.162 4.340 -0.009 0.000 0.235 183 R C 2.342 178.630 176.300 -0.021 0.000 1.131 183 R CA 1.488 57.563 56.100 -0.042 0.000 0.960 183 R CB -0.126 30.171 30.300 -0.005 0.000 0.856 183 R HN 0.255 nan 8.270 nan 0.000 0.436 184 M N -0.442 119.102 119.600 -0.094 0.000 2.065 184 M HA -0.104 4.370 4.480 -0.009 0.000 0.259 184 M C 2.331 178.535 176.300 -0.159 0.000 1.069 184 M CA 2.005 57.176 55.300 -0.214 0.000 1.110 184 M CB -0.595 31.753 32.600 -0.421 0.000 1.328 184 M HN 0.454 nan 8.290 nan 0.000 0.405 185 G N -0.623 108.080 108.800 -0.162 0.000 2.476 185 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.218 185 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.218 185 G C 1.567 176.458 174.900 -0.016 0.000 1.164 185 G CA 1.407 46.438 45.100 -0.114 0.000 0.768 185 G HN 0.491 nan 8.290 nan 0.000 0.560 186 S N 0.366 116.038 115.700 -0.047 0.000 2.365 186 S HA -0.193 4.272 4.470 -0.009 0.000 0.225 186 S C 2.243 176.995 174.600 0.253 0.000 1.039 186 S CA 2.201 60.432 58.200 0.052 0.000 1.033 186 S CB -0.363 62.871 63.200 0.055 0.000 0.887 186 S HN 0.603 nan 8.310 nan 0.000 0.447 187 E N -0.196 120.148 120.200 0.239 0.000 2.047 187 E HA -0.080 4.264 4.350 -0.009 0.000 0.191 187 E C 2.222 179.051 176.600 0.381 0.000 0.987 187 E CA 1.462 58.069 56.400 0.345 0.000 0.799 187 E CB -0.214 29.704 29.700 0.364 0.000 0.752 187 E HN 0.432 nan 8.360 nan 0.000 0.449 188 V N 1.220 121.289 119.914 0.258 0.000 2.343 188 V HA -0.258 3.857 4.120 -0.009 0.000 0.247 188 V C 2.027 178.274 176.094 0.255 0.000 1.051 188 V CA 1.762 64.199 62.300 0.228 0.000 1.036 188 V CB -0.588 31.294 31.823 0.099 0.000 0.654 188 V HN 0.250 nan 8.190 nan 0.000 0.451 189 F N 0.915 120.915 119.950 0.083 0.000 2.065 189 F HA -0.255 4.267 4.527 -0.008 0.000 0.298 189 F C 2.598 178.474 175.800 0.127 0.000 1.112 189 F CA 2.239 60.279 58.000 0.066 0.000 1.212 189 F CB -0.584 38.337 39.000 -0.131 0.000 0.975 189 F HN 0.229 nan 8.300 nan 0.000 0.476 190 H N -1.273 117.864 119.070 0.112 0.000 2.387 190 H HA -0.129 4.425 4.556 -0.002 0.000 0.299 190 H C 2.249 177.502 175.328 -0.125 0.000 1.090 190 H CA 2.113 58.124 56.048 -0.061 0.000 1.332 190 H CB -0.862 28.913 29.762 0.022 0.000 1.386 190 H HN 0.482 nan 8.280 nan 0.000 0.516 191 H N -0.126 119.007 119.070 0.105 0.000 2.353 191 H HA -0.100 4.452 4.556 -0.007 0.000 0.300 191 H C 2.199 177.494 175.328 -0.054 0.000 1.090 191 H CA 1.046 57.115 56.048 0.035 0.000 1.327 191 H CB 0.002 29.803 29.762 0.065 0.000 1.383 191 H HN 0.086 nan 8.280 nan 0.000 0.508 192 L N 0.585 121.830 121.223 0.036 0.000 2.187 192 L HA -0.125 4.209 4.340 -0.009 0.000 0.213 192 L C 2.194 178.848 176.870 -0.361 0.000 1.100 192 L CA 1.641 56.410 54.840 -0.118 0.000 0.765 192 L CB -0.831 41.185 42.059 -0.072 0.000 0.904 192 L HN 0.270 nan 8.230 nan 0.000 0.437 193 A N -0.320 122.247 122.820 -0.420 0.000 1.898 193 A HA -0.128 4.186 4.320 -0.009 0.000 0.216 193 A C 2.572 180.005 177.584 -0.252 0.000 1.181 193 A CA 2.246 53.990 52.037 -0.488 0.000 0.620 193 A CB -0.857 17.972 19.000 -0.285 0.000 0.819 193 A HN 0.442 nan 8.150 nan 0.000 0.442 194 K N -0.516 119.796 120.400 -0.146 0.000 2.097 194 K HA 0.085 4.400 4.320 -0.009 0.000 0.205 194 K C 1.994 178.551 176.600 -0.073 0.000 1.050 194 K CA 1.552 57.789 56.287 -0.085 0.000 0.938 194 K CB -1.437 31.033 32.500 -0.050 0.000 0.718 194 K HN 0.327 nan 8.250 nan 0.000 0.442 195 V N 1.331 121.199 119.914 -0.076 0.000 2.295 195 V HA -0.219 3.896 4.120 -0.009 0.000 0.246 195 V C 2.558 178.596 176.094 -0.092 0.000 1.049 195 V CA 1.837 64.099 62.300 -0.064 0.000 1.024 195 V CB -0.485 31.304 31.823 -0.056 0.000 0.648 195 V HN 0.506 nan 8.190 nan 0.000 0.447 196 L N 0.140 121.267 121.223 -0.159 0.000 2.072 196 L HA -0.121 4.214 4.340 -0.009 0.000 0.205 196 L C 3.026 179.829 176.870 -0.111 0.000 1.079 196 L CA 1.883 56.630 54.840 -0.155 0.000 0.752 196 L CB -1.059 40.843 42.059 -0.263 0.000 0.906 196 L HN 0.407 nan 8.230 nan 0.000 0.436 197 K N 0.742 121.069 120.400 -0.121 0.000 2.044 197 K HA -0.136 4.179 4.320 -0.009 0.000 0.210 197 K C 2.199 178.770 176.600 -0.049 0.000 1.049 197 K CA 1.788 58.030 56.287 -0.075 0.000 0.927 197 K CB -1.431 31.026 32.500 -0.071 0.000 0.713 197 K HN 0.434 nan 8.250 nan 0.000 0.443 198 A N 0.359 123.151 122.820 -0.047 0.000 2.067 198 A HA 0.191 4.506 4.320 -0.009 0.000 0.219 198 A C 2.391 179.959 177.584 -0.026 0.000 1.158 198 A CA 2.083 54.102 52.037 -0.030 0.000 0.661 198 A CB -0.528 18.457 19.000 -0.024 0.000 0.801 198 A HN 0.717 nan 8.150 nan 0.000 0.452 199 K N -0.800 119.580 120.400 -0.033 0.000 2.437 199 K HA 0.422 4.737 4.320 -0.009 0.000 0.198 199 K C 1.331 177.919 176.600 -0.020 0.000 1.024 199 K CA 0.952 57.224 56.287 -0.025 0.000 1.148 199 K CB -1.434 31.049 32.500 -0.029 0.000 0.860 199 K HN 1.783 nan 8.250 nan 0.000 0.515 200 G N 0.764 109.551 108.800 -0.021 0.000 2.187 200 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.261 200 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.261 200 G C 0.334 175.227 174.900 -0.012 0.000 1.000 200 G CA 0.585 45.677 45.100 -0.013 0.000 0.718 200 G HN 0.437 nan 8.290 nan 0.000 0.519 201 M N -0.064 119.521 119.600 -0.025 0.000 2.291 201 M HA 0.233 4.707 4.480 -0.009 0.000 0.324 201 M C 0.676 176.964 176.300 -0.019 0.000 1.148 201 M CA -0.683 54.604 55.300 -0.022 0.000 1.104 201 M CB 0.577 33.153 32.600 -0.041 0.000 1.483 201 M HN 0.261 nan 8.290 nan 0.000 0.467 202 N N 0.395 119.098 118.700 0.006 0.000 2.488 202 N HA 0.122 4.856 4.740 -0.009 0.000 0.274 202 N C 0.579 176.113 175.510 0.039 0.000 1.111 202 N CA -0.102 52.964 53.050 0.027 0.000 0.974 202 N CB 1.095 39.610 38.487 0.047 0.000 1.089 202 N HN 0.689 nan 8.380 nan 0.000 0.465 203 T N 0.156 114.740 114.554 0.051 0.000 3.086 203 T HA 0.229 4.574 4.350 -0.009 0.000 0.250 203 T C 0.737 175.602 174.700 0.276 0.000 1.074 203 T CA -0.526 61.642 62.100 0.114 0.000 0.988 203 T CB 0.127 69.019 68.868 0.040 0.000 0.988 203 T HN 0.483 nan 8.240 nan 0.000 0.530 204 A N 2.188 125.113 122.820 0.175 0.000 2.565 204 A HA 0.495 4.810 4.320 -0.009 0.000 0.237 204 A C 0.748 178.431 177.584 0.164 0.000 1.053 204 A CA -0.270 51.855 52.037 0.147 0.000 0.755 204 A CB -0.235 18.824 19.000 0.098 0.000 0.980 204 A HN 0.964 nan 8.150 nan 0.000 0.506 205 V N 1.537 121.515 119.914 0.106 0.000 2.863 205 V HA 0.831 4.946 4.120 -0.009 0.000 0.307 205 V C 0.810 176.926 176.094 0.035 0.000 1.061 205 V CA -0.103 62.223 62.300 0.043 0.000 1.024 205 V CB 0.919 32.747 31.823 0.009 0.000 1.049 205 V HN 1.219 nan 8.190 nan 0.000 0.471 206 G N 1.125 109.935 108.800 0.017 0.000 2.543 206 G HA2 0.290 4.245 3.960 -0.009 0.000 0.267 206 G HA3 0.290 4.245 3.960 -0.009 0.000 0.267 206 G C 0.204 175.090 174.900 -0.024 0.000 1.406 206 G CA 0.110 45.211 45.100 0.001 0.000 1.048 206 G HN 0.751 nan 8.290 nan 0.000 0.548 207 D N -0.146 120.219 120.400 -0.059 0.000 2.219 207 D HA -0.070 4.565 4.640 -0.009 0.000 0.205 207 D C 2.082 178.346 176.300 -0.060 0.000 0.970 207 D CA 0.797 54.755 54.000 -0.072 0.000 0.851 207 D CB 0.188 40.917 40.800 -0.119 0.000 0.943 207 D HN 0.460 nan 8.370 nan 0.000 0.488 208 E N -0.137 120.037 120.200 -0.043 0.000 2.358 208 E HA 0.055 4.399 4.350 -0.009 0.000 0.195 208 E C 1.437 178.046 176.600 0.015 0.000 1.010 208 E CA 0.680 57.093 56.400 0.022 0.000 0.856 208 E CB 0.472 30.215 29.700 0.072 0.000 0.795 208 E HN 0.339 nan 8.360 nan 0.000 0.504 209 G N 1.073 109.861 108.800 -0.020 0.000 2.175 209 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.244 209 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.244 209 G C 0.618 175.468 174.900 -0.083 0.000 0.982 209 G CA 0.076 45.142 45.100 -0.056 0.000 0.641 209 G HN 0.537 nan 8.290 nan 0.000 0.527 210 G N -0.981 107.787 108.800 -0.053 0.000 2.509 210 G HA2 0.582 4.537 3.960 -0.009 0.000 0.269 210 G HA3 0.582 4.537 3.960 -0.009 0.000 0.269 210 G C -0.414 174.361 174.900 -0.207 0.000 1.416 210 G CA -0.777 44.267 45.100 -0.093 0.000 1.052 210 G HN 0.266 nan 8.290 nan 0.000 0.542 211 Y N -1.263 119.132 120.300 0.158 0.000 2.420 211 Y HA 0.558 5.102 4.550 -0.009 0.000 0.334 211 Y C 0.639 176.596 175.900 0.096 0.000 1.094 211 Y CA -0.640 57.519 58.100 0.098 0.000 1.126 211 Y CB 2.359 40.849 38.460 0.049 0.000 1.217 211 Y HN 0.515 nan 8.280 nan 0.000 0.462 212 A N 3.396 126.368 122.820 0.252 0.000 3.105 212 A HA 0.394 4.709 4.320 -0.009 0.000 0.297 212 A C -2.603 175.065 177.584 0.140 0.000 0.977 212 A CA -1.290 50.850 52.037 0.172 0.000 1.020 212 A CB -0.722 18.355 19.000 0.130 0.000 1.098 212 A HN 0.469 nan 8.150 nan 0.000 0.497 213 P HA 0.018 nan 4.420 nan 0.000 0.272 213 P C -0.408 176.936 177.300 0.073 0.000 1.240 213 P CA -0.291 62.856 63.100 0.078 0.000 0.791 213 P CB 0.709 32.435 31.700 0.043 0.000 0.978 214 N N 1.576 120.308 118.700 0.053 0.000 3.245 214 N HA 0.116 4.851 4.740 -0.009 0.000 0.296 214 N C 0.002 175.539 175.510 0.046 0.000 1.254 214 N CA -0.081 52.999 53.050 0.051 0.000 1.190 214 N CB -0.861 37.650 38.487 0.040 0.000 1.460 214 N HN 0.331 nan 8.380 nan 0.000 0.538 215 L N -0.503 120.754 121.223 0.057 0.000 2.472 215 L HA 0.233 4.567 4.340 -0.009 0.000 0.260 215 L C 1.827 178.729 176.870 0.052 0.000 1.209 215 L CA -0.242 54.629 54.840 0.052 0.000 0.817 215 L CB 0.608 42.707 42.059 0.067 0.000 1.106 215 L HN 0.289 nan 8.230 nan 0.000 0.479 216 G N -0.658 108.169 108.800 0.045 0.000 2.921 216 G HA2 0.209 4.163 3.960 -0.009 0.000 0.213 216 G HA3 0.209 4.163 3.960 -0.009 0.000 0.213 216 G C 0.163 175.095 174.900 0.053 0.000 1.143 216 G CA 0.672 45.799 45.100 0.044 0.000 0.764 216 G HN 0.631 nan 8.290 nan 0.000 0.542 217 S N -1.463 114.275 115.700 0.063 0.000 2.611 217 S HA 0.266 4.731 4.470 -0.009 0.000 0.268 217 S C 0.197 174.857 174.600 0.099 0.000 1.156 217 S CA -0.748 57.500 58.200 0.080 0.000 0.817 217 S CB 0.867 64.110 63.200 0.072 0.000 1.122 217 S HN -0.076 nan 8.310 nan 0.000 0.466 218 N N 0.904 119.689 118.700 0.142 0.000 2.244 218 N HA -0.062 4.673 4.740 -0.009 0.000 0.183 218 N C 1.911 177.414 175.510 -0.012 0.000 1.016 218 N CA 1.490 54.654 53.050 0.190 0.000 0.866 218 N CB -0.730 37.931 38.487 0.289 0.000 0.980 218 N HN 0.781 nan 8.380 nan 0.000 0.430 219 A N 1.191 124.017 122.820 0.009 0.000 1.930 219 A HA -0.120 4.195 4.320 -0.009 0.000 0.217 219 A C 2.349 179.889 177.584 -0.074 0.000 1.175 219 A CA 2.138 54.154 52.037 -0.034 0.000 0.627 219 A CB -0.839 18.211 19.000 0.083 0.000 0.815 219 A HN 0.467 nan 8.150 nan 0.000 0.443 220 E N -0.348 119.833 120.200 -0.030 0.000 2.152 220 E HA 0.134 4.479 4.350 -0.009 0.000 0.192 220 E C 2.219 178.769 176.600 -0.083 0.000 0.983 220 E CA 1.643 58.025 56.400 -0.031 0.000 0.818 220 E CB -1.032 28.671 29.700 0.005 0.000 0.758 220 E HN 0.932 nan 8.360 nan 0.000 0.467 221 A N 0.476 123.228 122.820 -0.114 0.000 1.902 221 A HA 0.067 4.382 4.320 -0.009 0.000 0.217 221 A C 2.413 179.766 177.584 -0.386 0.000 1.181 221 A CA 1.441 53.379 52.037 -0.165 0.000 0.623 221 A CB -0.327 18.640 19.000 -0.054 0.000 0.818 221 A HN 0.458 nan 8.150 nan 0.000 0.443 222 L N -0.941 119.921 121.223 -0.602 0.000 2.465 222 L HA -0.046 4.289 4.340 -0.009 0.000 0.224 222 L C 2.761 179.446 176.870 -0.308 0.000 1.145 222 L CA 0.508 54.927 54.840 -0.703 0.000 0.834 222 L CB -0.333 40.964 42.059 -1.271 0.000 0.944 222 L HN 0.453 nan 8.230 nan 0.000 0.451 223 A N 0.160 122.876 122.820 -0.172 0.000 1.861 223 A HA -0.078 4.237 4.320 -0.009 0.000 0.212 223 A C 2.286 179.844 177.584 -0.043 0.000 1.199 223 A CA 1.255 53.267 52.037 -0.042 0.000 0.613 223 A CB -0.730 18.262 19.000 -0.013 0.000 0.846 223 A HN 0.180 nan 8.150 nan 0.000 0.446 224 V N -1.017 118.862 119.914 -0.058 0.000 2.407 224 V HA -0.232 3.883 4.120 -0.009 0.000 0.248 224 V C 2.261 178.333 176.094 -0.037 0.000 1.055 224 V CA 1.927 64.202 62.300 -0.043 0.000 1.049 224 V CB -1.100 30.696 31.823 -0.046 0.000 0.662 224 V HN 0.471 nan 8.190 nan 0.000 0.455 225 I N 1.226 121.760 120.570 -0.059 0.000 2.142 225 I HA -0.164 4.001 4.170 -0.009 0.000 0.240 225 I C 2.985 179.093 176.117 -0.015 0.000 1.078 225 I CA 1.734 63.014 61.300 -0.035 0.000 1.343 225 I CB -0.725 37.223 38.000 -0.085 0.000 1.046 225 I HN 0.359 nan 8.210 nan 0.000 0.405 226 A N 0.119 122.924 122.820 -0.024 0.000 1.908 226 A HA -0.280 4.034 4.320 -0.009 0.000 0.218 226 A C 2.315 179.906 177.584 0.012 0.000 1.181 226 A CA 1.971 54.017 52.037 0.015 0.000 0.627 226 A CB -0.701 18.330 19.000 0.053 0.000 0.818 226 A HN 0.506 nan 8.150 nan 0.000 0.445 227 E N -0.334 119.867 120.200 0.002 0.000 2.204 227 E HA -0.099 4.246 4.350 -0.009 0.000 0.195 227 E C 2.055 178.651 176.600 -0.007 0.000 0.990 227 E CA 0.845 57.244 56.400 -0.003 0.000 0.821 227 E CB -0.176 29.521 29.700 -0.006 0.000 0.750 227 E HN 0.574 nan 8.360 nan 0.000 0.477 228 A N 0.292 123.115 122.820 0.006 0.000 1.898 228 A HA -0.071 4.244 4.320 -0.009 0.000 0.214 228 A C 2.338 179.932 177.584 0.016 0.000 1.183 228 A CA 0.962 53.016 52.037 0.028 0.000 0.622 228 A CB -0.427 18.605 19.000 0.053 0.000 0.824 228 A HN 0.186 nan 8.150 nan 0.000 0.444 229 V N 0.488 120.424 119.914 0.036 0.000 2.343 229 V HA -0.219 3.896 4.120 -0.009 0.000 0.247 229 V C 3.166 179.298 176.094 0.064 0.000 1.051 229 V CA 2.602 64.947 62.300 0.075 0.000 1.036 229 V CB -1.237 30.628 31.823 0.069 0.000 0.654 229 V HN 0.721 nan 8.190 nan 0.000 0.451 230 K N 0.324 120.729 120.400 0.008 0.000 2.057 230 K HA 0.020 4.335 4.320 -0.009 0.000 0.206 230 K C 2.253 178.791 176.600 -0.104 0.000 1.050 230 K CA 1.663 57.934 56.287 -0.025 0.000 0.935 230 K CB -1.232 31.256 32.500 -0.020 0.000 0.715 230 K HN 0.584 nan 8.250 nan 0.000 0.439 231 A N 0.820 123.547 122.820 -0.156 0.000 2.019 231 A HA 0.300 4.615 4.320 -0.009 0.000 0.219 231 A C 2.595 179.791 177.584 -0.648 0.000 1.164 231 A CA 1.767 53.633 52.037 -0.285 0.000 0.644 231 A CB -0.555 18.325 19.000 -0.200 0.000 0.805 231 A HN 0.912 nan 8.150 nan 0.000 0.449 232 A N -1.750 120.718 122.820 -0.586 0.000 2.208 232 A HA 0.415 4.729 4.320 -0.009 0.000 0.209 232 A C 1.657 179.096 177.584 -0.242 0.000 1.161 232 A CA 1.146 52.915 52.037 -0.447 0.000 0.782 232 A CB -0.780 18.279 19.000 0.098 0.000 0.816 232 A HN 1.882 nan 8.150 nan 0.000 0.477 233 G N -2.159 106.487 108.800 -0.258 0.000 2.165 233 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.226 233 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.226 233 G C -0.340 174.248 174.900 -0.519 0.000 1.035 233 G CA 0.226 45.117 45.100 -0.348 0.000 0.744 233 G HN 0.424 nan 8.290 nan 0.000 0.501 234 Y N -0.190 120.083 120.300 -0.046 0.000 2.570 234 Y HA 0.597 5.141 4.550 -0.009 0.000 0.345 234 Y C 0.336 176.224 175.900 -0.019 0.000 1.014 234 Y CA -1.050 57.037 58.100 -0.022 0.000 1.063 234 Y CB 1.463 39.918 38.460 -0.010 0.000 1.272 234 Y HN 0.359 nan 8.280 nan 0.000 0.477 235 E N 2.114 122.415 120.200 0.167 0.000 2.158 235 E HA 0.525 4.870 4.350 -0.009 0.000 0.271 235 E C -1.300 175.348 176.600 0.081 0.000 0.911 235 E CA -0.711 55.741 56.400 0.087 0.000 0.767 235 E CB 1.547 31.278 29.700 0.052 0.000 1.120 235 E HN 0.522 nan 8.360 nan 0.000 0.405 236 L N 2.646 123.904 121.223 0.058 0.000 2.492 236 L HA 0.118 4.453 4.340 -0.009 0.000 0.280 236 L C 1.653 178.545 176.870 0.036 0.000 1.240 236 L CA 1.242 56.110 54.840 0.047 0.000 0.831 236 L CB -0.020 42.067 42.059 0.047 0.000 1.100 236 L HN 1.136 nan 8.230 nan 0.000 0.505 237 G N -0.100 108.719 108.800 0.032 0.000 2.855 237 G HA2 -0.465 3.490 3.960 -0.009 0.000 0.231 237 G HA3 -0.465 3.490 3.960 -0.009 0.000 0.231 237 G C 1.203 176.117 174.900 0.023 0.000 1.242 237 G CA 1.218 46.331 45.100 0.022 0.000 0.789 237 G HN 0.750 nan 8.290 nan 0.000 0.517 238 K N -0.573 119.846 120.400 0.031 0.000 2.044 238 K HA 0.220 4.535 4.320 -0.009 0.000 0.204 238 K C 2.137 178.767 176.600 0.050 0.000 1.045 238 K CA 2.071 58.379 56.287 0.036 0.000 0.951 238 K CB -0.585 31.937 32.500 0.038 0.000 0.738 238 K HN 0.452 nan 8.250 nan 0.000 0.443 239 D N -1.044 119.397 120.400 0.068 0.000 2.338 239 D HA 0.227 4.862 4.640 -0.009 0.000 0.224 239 D C 0.075 176.386 176.300 0.018 0.000 0.967 239 D CA 0.461 54.507 54.000 0.077 0.000 0.896 239 D CB 0.682 41.590 40.800 0.180 0.000 1.028 239 D HN 0.395 nan 8.370 nan 0.000 0.493 240 I N 1.602 122.181 120.570 0.014 0.000 2.468 240 I HA 0.115 4.280 4.170 -0.009 0.000 0.284 240 I C 0.253 176.378 176.117 0.014 0.000 1.038 240 I CA -0.443 60.850 61.300 -0.011 0.000 1.083 240 I CB 2.058 40.029 38.000 -0.050 0.000 1.223 240 I HN -0.162 nan 8.210 nan 0.000 0.443 241 T N 4.241 118.804 114.554 0.016 0.000 2.814 241 T HA 0.743 5.088 4.350 -0.009 0.000 0.284 241 T C -0.179 174.541 174.700 0.033 0.000 0.998 241 T CA -0.716 61.399 62.100 0.025 0.000 0.935 241 T CB 1.390 70.269 68.868 0.018 0.000 1.167 241 T HN 0.321 nan 8.240 nan 0.000 0.545 242 L N 0.024 121.274 121.223 0.044 0.000 2.354 242 L HA 0.780 5.115 4.340 -0.009 0.000 0.264 242 L C -0.383 176.533 176.870 0.076 0.000 1.008 242 L CA -1.400 53.478 54.840 0.064 0.000 0.819 242 L CB 2.080 44.175 42.059 0.060 0.000 1.339 242 L HN 1.012 nan 8.230 nan 0.000 0.420 243 A N 3.370 126.254 122.820 0.106 0.000 2.515 243 A HA 0.956 5.270 4.320 -0.009 0.000 0.298 243 A C -0.916 176.746 177.584 0.129 0.000 1.059 243 A CA -0.557 51.535 52.037 0.092 0.000 0.698 243 A CB 2.263 21.299 19.000 0.059 0.000 1.289 243 A HN 0.739 nan 8.150 nan 0.000 0.404 244 M N 0.519 120.162 119.600 0.071 0.000 2.520 244 M HA 0.637 5.111 4.480 -0.009 0.000 0.283 244 M C -2.023 174.249 176.300 -0.047 0.000 1.237 244 M CA -0.615 54.672 55.300 -0.022 0.000 0.885 244 M CB 2.376 34.926 32.600 -0.083 0.000 1.727 244 M HN 0.487 nan 8.290 nan 0.000 0.468 245 D N 1.466 121.809 120.400 -0.096 0.000 2.462 245 D HA 0.375 5.010 4.640 -0.009 0.000 0.249 245 D C 0.335 176.608 176.300 -0.045 0.000 1.117 245 D CA -0.392 53.582 54.000 -0.044 0.000 0.900 245 D CB 1.291 42.076 40.800 -0.026 0.000 1.039 245 D HN 0.791 nan 8.370 nan 0.000 0.516 246 C N 2.876 122.195 119.300 0.032 0.000 2.413 246 C HA 0.043 4.498 4.460 -0.009 0.000 0.276 246 C C 1.711 176.761 174.990 0.100 0.000 1.236 246 C CA 0.797 59.916 59.018 0.168 0.000 1.735 246 C CB -1.239 26.696 27.740 0.325 0.000 2.031 246 C HN 0.906 nan 8.230 nan 0.000 0.474 247 A N -0.128 122.685 122.820 -0.012 0.000 2.739 247 A HA -0.047 4.268 4.320 -0.009 0.000 0.296 247 A C 1.305 178.661 177.584 -0.380 0.000 1.488 247 A CA 1.061 53.020 52.037 -0.131 0.000 0.746 247 A CB -1.606 17.309 19.000 -0.142 0.000 1.047 247 A HN 1.379 nan 8.150 nan 0.000 0.477 248 A N -0.486 122.082 122.820 -0.419 0.000 2.204 248 A HA 0.142 4.457 4.320 -0.009 0.000 0.220 248 A C 2.440 179.599 177.584 -0.709 0.000 1.165 248 A CA 2.243 53.731 52.037 -0.914 0.000 0.671 248 A CB -1.063 17.817 19.000 -0.201 0.000 0.792 248 A HN 2.325 nan 8.150 nan 0.000 0.473 249 S N -0.464 115.010 115.700 -0.375 0.000 2.469 249 S HA -0.083 4.382 4.470 -0.009 0.000 0.238 249 S C 1.702 176.178 174.600 -0.206 0.000 0.998 249 S CA 1.335 59.420 58.200 -0.192 0.000 0.957 249 S CB -0.159 62.981 63.200 -0.100 0.000 0.764 249 S HN 0.537 nan 8.310 nan 0.000 0.514 250 E N 0.099 120.082 120.200 -0.362 0.000 2.318 250 E HA 0.096 4.441 4.350 -0.009 0.000 0.193 250 E C 0.168 176.720 176.600 -0.081 0.000 0.998 250 E CA 0.370 56.656 56.400 -0.191 0.000 0.859 250 E CB -0.015 29.614 29.700 -0.118 0.000 0.812 250 E HN 0.882 nan 8.360 nan 0.000 0.492 251 F N -1.691 118.277 119.950 0.029 0.000 2.790 251 F HA 0.325 4.847 4.527 -0.009 0.000 0.371 251 F C -0.471 175.329 175.800 0.001 0.000 1.293 251 F CA -1.493 56.507 58.000 -0.000 0.000 1.205 251 F CB -0.546 38.442 39.000 -0.020 0.000 1.047 251 F HN -0.270 nan 8.300 nan 0.000 0.510 252 Y N 2.479 122.674 120.300 -0.175 0.000 2.402 252 Y HA 0.710 5.254 4.550 -0.009 0.000 0.332 252 Y C -0.512 175.234 175.900 -0.257 0.000 0.960 252 Y CA -0.966 56.920 58.100 -0.356 0.000 1.228 252 Y CB 0.327 38.538 38.460 -0.415 0.000 1.120 252 Y HN 0.354 nan 8.280 nan 0.000 0.491 253 K N 1.747 121.802 120.400 -0.574 0.000 2.546 253 K HA 0.595 4.910 4.320 -0.009 0.000 0.264 253 K C 0.244 176.570 176.600 -0.456 0.000 0.937 253 K CA -0.111 55.881 56.287 -0.491 0.000 0.833 253 K CB 0.376 32.734 32.500 -0.236 0.000 1.378 253 K HN 1.216 nan 8.250 nan 0.000 0.432 254 D N -0.890 119.281 120.400 -0.381 0.000 3.012 254 D HA 0.179 4.814 4.640 -0.009 0.000 0.222 254 D C 1.976 178.109 176.300 -0.279 0.000 1.167 254 D CA 2.787 56.630 54.000 -0.262 0.000 0.854 254 D CB -1.977 38.720 40.800 -0.171 0.000 1.107 254 D HN 2.588 nan 8.370 nan 0.000 0.421 255 G N -3.399 105.117 108.800 -0.473 0.000 2.205 255 G HA2 0.287 4.242 3.960 -0.009 0.000 0.261 255 G HA3 0.287 4.242 3.960 -0.009 0.000 0.261 255 G C 0.870 175.661 174.900 -0.180 0.000 0.980 255 G CA 2.062 46.979 45.100 -0.305 0.000 0.632 255 G HN 2.130 nan 8.290 nan 0.000 0.533 256 K N -0.907 119.334 120.400 -0.265 0.000 2.393 256 K HA 0.881 5.196 4.320 -0.009 0.000 0.241 256 K C -0.620 175.815 176.600 -0.276 0.000 1.055 256 K CA -0.356 55.861 56.287 -0.117 0.000 0.951 256 K CB 0.740 33.215 32.500 -0.041 0.000 1.285 256 K HN 0.633 nan 8.250 nan 0.000 0.500 257 Y N -0.845 119.478 120.300 0.037 0.000 2.363 257 Y HA 0.495 5.040 4.550 -0.009 0.000 0.325 257 Y C 0.635 176.461 175.900 -0.124 0.000 0.984 257 Y CA -0.956 57.151 58.100 0.011 0.000 1.248 257 Y CB 1.215 39.545 38.460 -0.216 0.000 1.116 257 Y HN 0.620 nan 8.280 nan 0.000 0.470 258 V N 4.320 124.258 119.914 0.039 0.000 2.953 258 V HA 0.635 4.749 4.120 -0.009 0.000 0.304 258 V C -0.404 175.549 176.094 -0.235 0.000 1.073 258 V CA -0.567 61.691 62.300 -0.071 0.000 1.064 258 V CB 1.214 33.023 31.823 -0.023 0.000 1.047 258 V HN 0.762 nan 8.190 nan 0.000 0.478 259 L N 4.076 125.163 121.223 -0.227 0.000 2.563 259 L HA 0.448 4.783 4.340 -0.009 0.000 0.259 259 L C 1.039 177.824 176.870 -0.142 0.000 1.034 259 L CA -0.178 54.493 54.840 -0.281 0.000 0.899 259 L CB 1.152 43.006 42.059 -0.342 0.000 1.159 259 L HN 0.880 nan 8.230 nan 0.000 0.456 260 A N 1.967 124.734 122.820 -0.089 0.000 1.978 260 A HA -0.087 4.227 4.320 -0.009 0.000 0.220 260 A C 2.077 179.645 177.584 -0.026 0.000 1.170 260 A CA 2.070 54.083 52.037 -0.039 0.000 0.636 260 A CB -0.408 18.587 19.000 -0.009 0.000 0.810 260 A HN 0.813 nan 8.150 nan 0.000 0.448 261 G N -0.647 108.137 108.800 -0.027 0.000 2.422 261 G HA2 -0.109 3.846 3.960 -0.009 0.000 0.218 261 G HA3 -0.109 3.846 3.960 -0.009 0.000 0.218 261 G C 0.957 175.861 174.900 0.007 0.000 1.140 261 G CA 0.719 45.823 45.100 0.007 0.000 0.775 261 G HN 0.511 nan 8.290 nan 0.000 0.545 262 E N 1.063 121.244 120.200 -0.031 0.000 2.349 262 E HA 0.321 4.666 4.350 -0.009 0.000 0.201 262 E C 1.263 177.840 176.600 -0.038 0.000 1.087 262 E CA 0.304 56.685 56.400 -0.032 0.000 1.128 262 E CB -0.360 29.280 29.700 -0.100 0.000 1.188 262 E HN 0.415 nan 8.360 nan 0.000 0.445 263 G N 0.845 109.630 108.800 -0.025 0.000 2.846 263 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.660 263 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.660 263 G C 0.206 175.085 174.900 -0.036 0.000 1.464 263 G CA -0.371 44.717 45.100 -0.021 0.000 0.891 263 G HN 0.524 nan 8.290 nan 0.000 0.552 264 N N 0.311 118.995 118.700 -0.027 0.000 2.396 264 N HA 0.618 5.353 4.740 -0.009 0.000 0.287 264 N C 0.415 175.901 175.510 -0.039 0.000 1.316 264 N CA 2.127 55.158 53.050 -0.031 0.000 0.972 264 N CB -0.242 38.232 38.487 -0.021 0.000 1.341 264 N HN 2.044 nan 8.380 nan 0.000 0.487 265 K N -0.748 119.618 120.400 -0.057 0.000 2.597 265 K HA 0.992 5.306 4.320 -0.009 0.000 0.282 265 K C -0.957 175.593 176.600 -0.083 0.000 0.975 265 K CA -0.090 56.158 56.287 -0.065 0.000 0.867 265 K CB 1.026 33.482 32.500 -0.073 0.000 1.465 265 K HN 2.049 nan 8.250 nan 0.000 0.417 266 A N -0.933 121.848 122.820 -0.066 0.000 2.605 266 A HA 1.021 5.336 4.320 -0.009 0.000 0.294 266 A C -0.811 176.764 177.584 -0.015 0.000 1.062 266 A CA -0.118 51.887 52.037 -0.053 0.000 0.682 266 A CB 0.075 19.051 19.000 -0.040 0.000 1.278 266 A HN 2.440 nan 8.150 nan 0.000 0.410 267 F N -0.896 119.073 119.950 0.032 0.000 2.662 267 F HA 0.961 5.482 4.527 -0.009 0.000 0.312 267 F C 0.651 176.552 175.800 0.169 0.000 1.113 267 F CA -0.395 57.652 58.000 0.079 0.000 0.951 267 F CB 0.426 39.468 39.000 0.070 0.000 1.344 267 F HN 1.827 nan 8.300 nan 0.000 0.462 268 T N -0.244 114.403 114.554 0.156 0.000 2.856 268 T HA 0.358 4.703 4.350 -0.009 0.000 0.329 268 T C 1.537 176.415 174.700 0.297 0.000 1.094 268 T CA 0.734 62.951 62.100 0.194 0.000 1.112 268 T CB -0.148 68.805 68.868 0.141 0.000 1.009 268 T HN 2.029 nan 8.240 nan 0.000 0.550 269 S N 0.982 116.892 115.700 0.349 0.000 2.419 269 S HA -0.039 4.426 4.470 -0.009 0.000 0.233 269 S C 2.358 177.043 174.600 0.142 0.000 1.016 269 S CA 2.014 60.437 58.200 0.371 0.000 0.974 269 S CB -0.589 62.830 63.200 0.366 0.000 0.786 269 S HN 0.923 nan 8.310 nan 0.000 0.492 270 E N 0.433 120.705 120.200 0.121 0.000 2.072 270 E HA -0.036 4.309 4.350 -0.009 0.000 0.190 270 E C 1.936 178.568 176.600 0.054 0.000 0.982 270 E CA 1.744 58.170 56.400 0.043 0.000 0.803 270 E CB -1.744 28.014 29.700 0.096 0.000 0.755 270 E HN 0.936 nan 8.360 nan 0.000 0.453 271 E N -0.278 120.026 120.200 0.172 0.000 2.077 271 E HA -0.049 4.296 4.350 -0.009 0.000 0.193 271 E C 1.905 178.650 176.600 0.242 0.000 0.989 271 E CA 1.224 57.764 56.400 0.233 0.000 0.800 271 E CB -0.854 28.963 29.700 0.195 0.000 0.746 271 E HN 0.610 nan 8.360 nan 0.000 0.452 272 F N 2.061 122.026 119.950 0.025 0.000 2.171 272 F HA -0.022 4.499 4.527 -0.009 0.000 0.300 272 F C 2.818 178.615 175.800 -0.006 0.000 1.090 272 F CA 2.494 60.496 58.000 0.003 0.000 1.293 272 F CB -0.772 38.086 39.000 -0.238 0.000 1.013 272 F HN 0.307 nan 8.300 nan 0.000 0.486 273 T N -1.609 112.845 114.554 -0.168 0.000 2.803 273 T HA -0.226 4.119 4.350 -0.009 0.000 0.269 273 T C 1.814 176.333 174.700 -0.301 0.000 1.052 273 T CA 1.906 63.808 62.100 -0.330 0.000 1.136 273 T CB -0.727 67.925 68.868 -0.360 0.000 0.864 273 T HN 0.359 nan 8.240 nan 0.000 0.467 274 H N -1.226 117.828 119.070 -0.027 0.000 2.497 274 H HA 0.151 4.702 4.556 -0.009 0.000 0.282 274 H C 2.010 177.343 175.328 0.010 0.000 1.003 274 H CA 0.581 56.626 56.048 -0.005 0.000 1.307 274 H CB -0.333 29.452 29.762 0.038 0.000 1.437 274 H HN 0.549 nan 8.280 nan 0.000 0.544 275 F N 2.053 121.998 119.950 -0.010 0.000 2.095 275 F HA -0.172 4.350 4.527 -0.009 0.000 0.298 275 F C 2.079 177.809 175.800 -0.117 0.000 1.104 275 F CA 1.122 59.103 58.000 -0.033 0.000 1.232 275 F CB -0.633 38.377 39.000 0.017 0.000 0.987 275 F HN -0.026 nan 8.300 nan 0.000 0.475 276 L N -0.031 120.945 121.223 -0.412 0.000 2.093 276 L HA -0.165 4.169 4.340 -0.009 0.000 0.208 276 L C 2.423 179.130 176.870 -0.271 0.000 1.085 276 L CA 1.652 56.213 54.840 -0.465 0.000 0.755 276 L CB -0.947 40.826 42.059 -0.477 0.000 0.904 276 L HN 0.210 nan 8.230 nan 0.000 0.435 277 E N 0.761 120.860 120.200 -0.169 0.000 2.267 277 E HA -0.254 4.090 4.350 -0.009 0.000 0.197 277 E C 2.125 178.680 176.600 -0.076 0.000 0.998 277 E CA 1.411 57.763 56.400 -0.080 0.000 0.830 277 E CB 0.222 29.929 29.700 0.012 0.000 0.751 277 E HN 0.587 nan 8.360 nan 0.000 0.491 278 E N 0.701 120.830 120.200 -0.118 0.000 2.112 278 E HA -0.058 4.287 4.350 -0.009 0.000 0.190 278 E C 1.932 178.468 176.600 -0.107 0.000 0.979 278 E CA 0.874 57.212 56.400 -0.103 0.000 0.814 278 E CB -0.740 28.898 29.700 -0.103 0.000 0.762 278 E HN 0.314 nan 8.360 nan 0.000 0.460 279 L N 1.457 122.581 121.223 -0.165 0.000 2.131 279 L HA -0.080 4.255 4.340 -0.009 0.000 0.210 279 L C 2.862 179.757 176.870 0.042 0.000 1.092 279 L CA 1.809 56.632 54.840 -0.028 0.000 0.759 279 L CB -0.455 41.531 42.059 -0.123 0.000 0.903 279 L HN 0.527 nan 8.230 nan 0.000 0.435 280 T N -3.775 110.762 114.554 -0.028 0.000 3.215 280 T HA 0.066 4.410 4.350 -0.009 0.000 0.254 280 T C 1.522 176.210 174.700 -0.020 0.000 1.149 280 T CA 0.983 63.077 62.100 -0.011 0.000 1.042 280 T CB -0.011 68.836 68.868 -0.034 0.000 0.966 280 T HN 0.383 nan 8.240 nan 0.000 0.534 281 K N 1.055 121.432 120.400 -0.038 0.000 2.325 281 K HA 0.290 4.605 4.320 -0.009 0.000 0.203 281 K C 2.116 178.650 176.600 -0.110 0.000 1.128 281 K CA 0.439 56.689 56.287 -0.061 0.000 0.931 281 K CB -0.616 31.848 32.500 -0.061 0.000 1.125 281 K HN 0.542 nan 8.250 nan 0.000 0.487 282 Q N -1.031 118.672 119.800 -0.161 0.000 2.245 282 Q HA 0.155 4.489 4.340 -0.009 0.000 0.201 282 Q C -0.340 175.280 176.000 -0.635 0.000 0.955 282 Q CA 0.718 56.283 55.803 -0.397 0.000 0.870 282 Q CB 0.086 28.546 28.738 -0.464 0.000 0.945 282 Q HN 0.650 nan 8.270 nan 0.000 0.461 283 Y N -0.523 119.740 120.300 -0.062 0.000 2.545 283 Y HA 0.299 4.844 4.550 -0.010 0.000 0.348 283 Y C -2.154 173.720 175.900 -0.044 0.000 1.002 283 Y CA -3.049 55.016 58.100 -0.058 0.000 1.039 283 Y CB 1.351 39.766 38.460 -0.075 0.000 1.271 283 Y HN -0.166 nan 8.280 nan 0.000 0.467 284 P HA 0.127 nan 4.420 nan 0.000 0.228 284 P C -0.466 176.872 177.300 0.063 0.000 1.748 284 P CA 0.589 63.727 63.100 0.064 0.000 0.909 284 P CB -0.576 31.154 31.700 0.049 0.000 1.882 285 I N 1.385 122.000 120.570 0.074 0.000 2.347 285 I HA 0.002 4.167 4.170 -0.009 0.000 0.294 285 I C 1.771 177.905 176.117 0.028 0.000 1.090 285 I CA -0.308 61.028 61.300 0.059 0.000 1.314 285 I CB 1.306 39.348 38.000 0.069 0.000 1.423 285 I HN -0.053 nan 8.210 nan 0.000 0.503 286 V N 1.476 121.403 119.914 0.021 0.000 3.660 286 V HA 0.229 4.343 4.120 -0.009 0.000 0.276 286 V C 0.645 176.737 176.094 -0.004 0.000 1.317 286 V CA 0.093 62.394 62.300 0.001 0.000 1.097 286 V CB 0.512 32.333 31.823 -0.004 0.000 0.863 286 V HN 0.604 nan 8.190 nan 0.000 0.438 287 S N 0.421 116.127 115.700 0.009 0.000 2.594 287 S HA 0.794 5.258 4.470 -0.009 0.000 0.296 287 S C -1.005 173.603 174.600 0.014 0.000 1.124 287 S CA -0.555 57.649 58.200 0.006 0.000 1.011 287 S CB 1.330 64.535 63.200 0.010 0.000 1.016 287 S HN 0.368 nan 8.310 nan 0.000 0.485 288 I N 3.681 124.254 120.570 0.006 0.000 2.468 288 I HA 0.388 4.552 4.170 -0.009 0.000 0.284 288 I C -0.138 175.995 176.117 0.026 0.000 1.038 288 I CA -0.500 60.806 61.300 0.009 0.000 1.083 288 I CB 1.825 39.818 38.000 -0.013 0.000 1.223 288 I HN 0.581 nan 8.210 nan 0.000 0.443 289 E N 6.006 126.223 120.200 0.029 0.000 2.227 289 E HA 0.115 4.460 4.350 -0.009 0.000 0.282 289 E C -0.716 175.920 176.600 0.060 0.000 1.015 289 E CA -0.445 55.978 56.400 0.039 0.000 0.823 289 E CB 0.757 30.475 29.700 0.029 0.000 1.081 289 E HN 0.475 nan 8.360 nan 0.000 0.396 290 D N 3.292 123.743 120.400 0.085 0.000 2.890 290 D HA -0.167 4.468 4.640 -0.009 0.000 0.226 290 D C 0.531 176.919 176.300 0.147 0.000 1.207 290 D CA 1.032 55.117 54.000 0.142 0.000 0.764 290 D CB -0.885 39.951 40.800 0.060 0.000 0.948 290 D HN 0.743 nan 8.370 nan 0.000 0.404 291 G N -0.412 108.495 108.800 0.179 0.000 3.026 291 G HA2 0.314 4.269 3.960 -0.009 0.000 0.208 291 G HA3 0.314 4.269 3.960 -0.009 0.000 0.208 291 G C 0.674 175.593 174.900 0.031 0.000 1.169 291 G CA 0.189 45.360 45.100 0.117 0.000 0.788 291 G HN 0.402 nan 8.290 nan 0.000 0.533 292 L N -1.761 119.365 121.223 -0.161 0.000 2.720 292 L HA 0.311 4.645 4.340 -0.009 0.000 0.261 292 L C -1.305 175.389 176.870 -0.293 0.000 1.046 292 L CA -1.231 53.331 54.840 -0.463 0.000 0.886 292 L CB 2.003 43.367 42.059 -1.158 0.000 1.493 292 L HN -0.122 nan 8.230 nan 0.000 0.407 293 D N -0.055 120.147 120.400 -0.331 0.000 2.382 293 D HA 0.075 4.710 4.640 -0.009 0.000 0.240 293 D C 0.832 177.142 176.300 0.016 0.000 1.146 293 D CA 0.032 53.885 54.000 -0.246 0.000 0.897 293 D CB 1.177 41.618 40.800 -0.598 0.000 1.197 293 D HN 0.618 nan 8.370 nan 0.000 0.432 294 E N 0.420 120.693 120.200 0.121 0.000 2.333 294 E HA -0.185 4.160 4.350 -0.009 0.000 0.198 294 E C 1.372 178.178 176.600 0.343 0.000 1.007 294 E CA 1.422 57.961 56.400 0.232 0.000 0.845 294 E CB -0.403 29.368 29.700 0.119 0.000 0.766 294 E HN 0.272 nan 8.360 nan 0.000 0.507 295 S N -0.685 115.149 115.700 0.224 0.000 2.486 295 S HA -0.032 4.433 4.470 -0.009 0.000 0.220 295 S C 1.079 175.850 174.600 0.284 0.000 1.011 295 S CA 0.222 58.563 58.200 0.236 0.000 0.921 295 S CB -0.172 63.124 63.200 0.159 0.000 0.785 295 S HN 0.129 nan 8.310 nan 0.000 0.517 296 D N 0.710 121.203 120.400 0.154 0.000 2.767 296 D HA 0.094 4.728 4.640 -0.009 0.000 0.231 296 D C -0.301 176.155 176.300 0.260 0.000 1.105 296 D CA -0.319 53.735 54.000 0.090 0.000 1.024 296 D CB -0.421 40.264 40.800 -0.193 0.000 1.123 296 D HN 0.415 nan 8.370 nan 0.000 0.470 297 W N 0.725 122.112 121.300 0.145 0.000 2.363 297 W HA -0.095 4.560 4.660 -0.009 0.000 0.296 297 W C 1.781 178.401 176.519 0.168 0.000 1.212 297 W CA 0.549 58.024 57.345 0.216 0.000 1.260 297 W CB -0.152 29.387 29.460 0.131 0.000 1.131 297 W HN 0.277 nan 8.180 nan 0.000 0.530 298 D N -1.356 119.231 120.400 0.312 0.000 2.117 298 D HA -0.110 4.525 4.640 -0.009 0.000 0.198 298 D C 2.483 178.855 176.300 0.120 0.000 0.982 298 D CA 1.957 56.074 54.000 0.194 0.000 0.828 298 D CB -0.931 39.959 40.800 0.150 0.000 0.967 298 D HN 0.118 nan 8.370 nan 0.000 0.464 299 G N -0.252 108.586 108.800 0.064 0.000 2.440 299 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.218 299 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.218 299 G C 1.310 176.161 174.900 -0.082 0.000 1.154 299 G CA 0.337 45.410 45.100 -0.044 0.000 0.767 299 G HN 0.163 nan 8.290 nan 0.000 0.552 300 F N 1.878 121.803 119.950 -0.041 0.000 2.171 300 F HA 0.032 4.554 4.527 -0.009 0.000 0.300 300 F C 3.012 178.762 175.800 -0.082 0.000 1.090 300 F CA 0.625 58.561 58.000 -0.108 0.000 1.293 300 F CB -0.572 38.294 39.000 -0.224 0.000 1.013 300 F HN 0.250 nan 8.300 nan 0.000 0.486 301 A N -0.582 122.328 122.820 0.150 0.000 1.908 301 A HA -0.235 4.080 4.320 -0.009 0.000 0.218 301 A C 2.459 180.077 177.584 0.056 0.000 1.181 301 A CA 2.350 54.443 52.037 0.094 0.000 0.627 301 A CB -1.910 17.155 19.000 0.108 0.000 0.818 301 A HN 0.486 nan 8.150 nan 0.000 0.445 302 Y N -1.325 118.996 120.300 0.036 0.000 2.163 302 Y HA -0.166 4.378 4.550 -0.009 0.000 0.288 302 Y C 2.389 178.269 175.900 -0.032 0.000 1.136 302 Y CA 2.025 60.124 58.100 -0.002 0.000 1.147 302 Y CB -1.128 37.318 38.460 -0.024 0.000 0.987 302 Y HN 0.529 nan 8.280 nan 0.000 0.509 303 Q N -0.303 119.471 119.800 -0.044 0.000 2.234 303 Q HA -0.175 4.160 4.340 -0.009 0.000 0.206 303 Q C 1.956 177.944 176.000 -0.019 0.000 0.980 303 Q CA 1.896 57.662 55.803 -0.061 0.000 0.869 303 Q CB -0.336 28.366 28.738 -0.061 0.000 0.912 303 Q HN 0.695 nan 8.270 nan 0.000 0.436 304 T N -0.313 114.249 114.554 0.013 0.000 3.023 304 T HA -0.034 4.311 4.350 -0.009 0.000 0.266 304 T C 1.800 176.489 174.700 -0.019 0.000 1.093 304 T CA 1.489 63.585 62.100 -0.007 0.000 1.129 304 T CB 0.013 68.880 68.868 -0.001 0.000 0.899 304 T HN 0.367 nan 8.240 nan 0.000 0.491 305 K N 0.562 120.958 120.400 -0.008 0.000 2.367 305 K HA 0.435 4.750 4.320 -0.009 0.000 0.194 305 K C 1.953 178.551 176.600 -0.003 0.000 1.027 305 K CA 0.210 56.495 56.287 -0.003 0.000 1.075 305 K CB -0.307 32.200 32.500 0.012 0.000 0.845 305 K HN 0.320 nan 8.250 nan 0.000 0.529 306 V N -0.228 119.675 119.914 -0.018 0.000 2.922 306 V HA 0.196 4.311 4.120 -0.009 0.000 0.242 306 V C 1.802 177.883 176.094 -0.022 0.000 1.094 306 V CA 0.831 63.123 62.300 -0.012 0.000 1.106 306 V CB 0.297 32.085 31.823 -0.059 0.000 0.799 306 V HN 0.435 nan 8.190 nan 0.000 0.474 307 L N -0.396 120.803 121.223 -0.040 0.000 2.840 307 L HA 0.371 4.706 4.340 -0.009 0.000 0.249 307 L C 2.232 179.074 176.870 -0.047 0.000 1.119 307 L CA 0.796 55.609 54.840 -0.045 0.000 0.930 307 L CB -0.294 41.728 42.059 -0.062 0.000 1.295 307 L HN 0.356 nan 8.230 nan 0.000 0.534 308 G N -0.119 108.652 108.800 -0.049 0.000 2.615 308 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.213 308 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.213 308 G C 0.925 175.784 174.900 -0.068 0.000 1.135 308 G CA 0.664 45.723 45.100 -0.068 0.000 0.772 308 G HN 0.272 nan 8.290 nan 0.000 0.542 309 D N -0.123 120.248 120.400 -0.049 0.000 2.259 309 D HA 0.097 4.731 4.640 -0.009 0.000 0.216 309 D C 2.438 178.713 176.300 -0.042 0.000 0.961 309 D CA 1.480 55.454 54.000 -0.043 0.000 0.878 309 D CB 0.266 41.049 40.800 -0.028 0.000 1.009 309 D HN 0.498 nan 8.370 nan 0.000 0.490 310 K N -0.089 120.288 120.400 -0.039 0.000 2.438 310 K HA 0.316 4.630 4.320 -0.009 0.000 0.206 310 K C 0.453 177.030 176.600 -0.037 0.000 1.081 310 K CA -0.032 56.233 56.287 -0.036 0.000 1.053 310 K CB 0.607 33.091 32.500 -0.028 0.000 0.908 310 K HN -0.027 nan 8.250 nan 0.000 0.556 311 I N 0.757 121.300 120.570 -0.044 0.000 2.569 311 I HA 0.288 4.453 4.170 -0.009 0.000 0.296 311 I C -0.167 175.919 176.117 -0.052 0.000 1.028 311 I CA -1.065 60.209 61.300 -0.042 0.000 1.082 311 I CB 2.425 40.400 38.000 -0.042 0.000 1.264 311 I HN 0.306 nan 8.210 nan 0.000 0.429 312 Q N 5.597 125.370 119.800 -0.045 0.000 2.294 312 Q HA 0.483 4.818 4.340 -0.009 0.000 0.257 312 Q C -1.517 174.460 176.000 -0.039 0.000 0.955 312 Q CA -0.332 55.439 55.803 -0.053 0.000 0.936 312 Q CB 0.769 29.482 28.738 -0.042 0.000 1.188 312 Q HN 0.636 nan 8.270 nan 0.000 0.420 313 L N 5.406 126.598 121.223 -0.051 0.000 2.314 313 L HA 0.334 4.669 4.340 -0.009 0.000 0.275 313 L C -0.764 176.106 176.870 0.000 0.000 1.068 313 L CA -0.830 53.998 54.840 -0.020 0.000 0.894 313 L CB 1.074 43.118 42.059 -0.025 0.000 1.275 313 L HN 0.474 nan 8.230 nan 0.000 0.432 314 V N 2.072 121.999 119.914 0.022 0.000 2.488 314 V HA 0.317 4.431 4.120 -0.009 0.000 0.277 314 V C 0.955 177.084 176.094 0.058 0.000 1.046 314 V CA -0.348 61.984 62.300 0.054 0.000 0.986 314 V CB 1.176 33.022 31.823 0.040 0.000 0.989 314 V HN 0.783 nan 8.190 nan 0.000 0.475 315 G N 2.536 111.429 108.800 0.155 0.000 2.377 315 G HA2 0.420 4.374 3.960 -0.009 0.000 0.316 315 G HA3 0.420 4.374 3.960 -0.009 0.000 0.316 315 G C 0.005 174.979 174.900 0.124 0.000 1.115 315 G CA -0.176 44.933 45.100 0.015 0.000 0.952 315 G HN 0.770 nan 8.290 nan 0.000 0.441 316 D N 1.771 122.178 120.400 0.011 0.000 2.844 316 D HA -0.081 4.553 4.640 -0.009 0.000 0.271 316 D C 1.570 177.881 176.300 0.018 0.000 1.386 316 D CA 0.345 54.372 54.000 0.046 0.000 1.053 316 D CB 0.159 40.982 40.800 0.039 0.000 1.107 316 D HN 0.299 nan 8.370 nan 0.000 0.395 317 D N -0.846 119.550 120.400 -0.007 0.000 2.350 317 D HA -0.089 4.546 4.640 -0.009 0.000 0.216 317 D C 1.930 178.207 176.300 -0.038 0.000 0.968 317 D CA 0.328 54.326 54.000 -0.002 0.000 0.894 317 D CB -0.057 40.745 40.800 0.002 0.000 0.909 317 D HN 0.209 nan 8.370 nan 0.000 0.520 318 L N -0.889 120.234 121.223 -0.166 0.000 2.068 318 L HA 0.069 4.403 4.340 -0.009 0.000 0.204 318 L C 1.349 177.982 176.870 -0.395 0.000 1.076 318 L CA 1.653 56.256 54.840 -0.395 0.000 0.753 318 L CB -0.449 41.052 42.059 -0.930 0.000 0.910 318 L HN -0.026 nan 8.230 nan 0.000 0.439 319 F N -0.633 119.297 119.950 -0.034 0.000 2.678 319 F HA 0.220 4.742 4.527 -0.009 0.000 0.291 319 F C 1.499 177.308 175.800 0.014 0.000 1.123 319 F CA 0.476 58.469 58.000 -0.012 0.000 1.395 319 F CB -0.622 38.343 39.000 -0.058 0.000 1.121 319 F HN -0.070 nan 8.300 nan 0.000 0.592 320 V N -0.438 119.572 119.914 0.159 0.000 4.931 320 V HA -0.366 3.749 4.120 -0.009 0.000 0.254 320 V C 0.071 176.232 176.094 0.112 0.000 0.620 320 V CA 0.368 62.734 62.300 0.111 0.000 0.715 320 V CB -3.405 28.469 31.823 0.084 0.000 0.589 320 V HN 0.552 nan 8.190 nan 0.000 0.982 321 T N -0.858 113.771 114.554 0.125 0.000 3.357 321 T HA -0.214 4.130 4.350 -0.009 0.000 0.422 321 T C 0.006 174.748 174.700 0.071 0.000 0.768 321 T CA 1.393 63.541 62.100 0.079 0.000 2.153 321 T CB -1.551 67.355 68.868 0.064 0.000 1.688 321 T HN 1.469 nan 8.240 nan 0.000 0.659 322 N N 0.620 119.366 118.700 0.077 0.000 2.549 322 N HA 0.230 4.965 4.740 -0.009 0.000 0.290 322 N C 1.189 176.722 175.510 0.039 0.000 1.122 322 N CA 0.228 53.316 53.050 0.063 0.000 0.885 322 N CB 1.851 40.390 38.487 0.088 0.000 1.455 322 N HN 0.371 nan 8.380 nan 0.000 0.521 323 T N 1.242 115.798 114.554 0.004 0.000 2.699 323 T HA -0.177 4.168 4.350 -0.009 0.000 0.268 323 T C 1.419 176.119 174.700 0.001 0.000 1.036 323 T CA 1.187 63.272 62.100 -0.025 0.000 1.147 323 T CB -0.049 68.802 68.868 -0.027 0.000 0.862 323 T HN 0.508 nan 8.240 nan 0.000 0.446 324 K N 0.673 121.089 120.400 0.027 0.000 2.211 324 K HA 0.080 4.395 4.320 -0.009 0.000 0.204 324 K C 2.148 178.801 176.600 0.087 0.000 1.047 324 K CA 1.400 57.712 56.287 0.041 0.000 0.935 324 K CB -0.280 32.240 32.500 0.034 0.000 0.728 324 K HN 0.484 nan 8.250 nan 0.000 0.452 325 I N 0.047 120.698 120.570 0.134 0.000 2.927 325 I HA -0.113 4.051 4.170 -0.009 0.000 0.268 325 I C 2.119 178.440 176.117 0.339 0.000 1.153 325 I CA 0.259 61.719 61.300 0.267 0.000 1.459 325 I CB 0.052 38.231 38.000 0.299 0.000 1.149 325 I HN 0.091 nan 8.210 nan 0.000 0.443 326 L N 1.633 122.939 121.223 0.138 0.000 2.056 326 L HA -0.245 4.090 4.340 -0.009 0.000 0.207 326 L C 3.102 179.867 176.870 -0.174 0.000 1.078 326 L CA 1.904 56.632 54.840 -0.186 0.000 0.749 326 L CB -0.490 41.300 42.059 -0.449 0.000 0.901 326 L HN 0.205 nan 8.230 nan 0.000 0.433 327 K N 0.124 120.474 120.400 -0.084 0.000 2.001 327 K HA -0.262 4.052 4.320 -0.009 0.000 0.214 327 K C 2.041 178.657 176.600 0.026 0.000 1.050 327 K CA 2.222 58.471 56.287 -0.064 0.000 0.934 327 K CB -1.821 30.663 32.500 -0.026 0.000 0.718 327 K HN 0.574 nan 8.250 nan 0.000 0.443 328 E N 0.515 120.801 120.200 0.144 0.000 2.160 328 E HA 0.006 4.351 4.350 -0.009 0.000 0.195 328 E C 2.580 179.412 176.600 0.387 0.000 0.991 328 E CA 1.606 58.163 56.400 0.262 0.000 0.810 328 E CB -1.341 28.537 29.700 0.296 0.000 0.742 328 E HN 0.758 nan 8.360 nan 0.000 0.466 329 G N 0.465 109.455 108.800 0.317 0.000 2.394 329 G HA2 -0.079 3.875 3.960 -0.009 0.000 0.215 329 G HA3 -0.079 3.875 3.960 -0.009 0.000 0.215 329 G C 1.851 176.764 174.900 0.021 0.000 1.165 329 G CA 0.916 46.039 45.100 0.038 0.000 0.784 329 G HN 0.515 nan 8.290 nan 0.000 0.535 330 I N 0.812 121.330 120.570 -0.086 0.000 2.208 330 I HA -0.178 3.986 4.170 -0.009 0.000 0.245 330 I C 2.738 178.887 176.117 0.054 0.000 1.097 330 I CA 1.318 62.559 61.300 -0.099 0.000 1.363 330 I CB -0.262 37.554 38.000 -0.306 0.000 1.051 330 I HN 0.278 nan 8.210 nan 0.000 0.413 331 E N 1.135 121.369 120.200 0.057 0.000 2.047 331 E HA -0.206 4.139 4.350 -0.009 0.000 0.191 331 E C 2.403 179.070 176.600 0.112 0.000 0.987 331 E CA 1.535 57.984 56.400 0.082 0.000 0.799 331 E CB -0.248 29.503 29.700 0.085 0.000 0.752 331 E HN 0.521 nan 8.360 nan 0.000 0.449 332 K N 0.893 121.387 120.400 0.157 0.000 2.525 332 K HA 0.105 4.420 4.320 -0.009 0.000 0.192 332 K C 1.158 177.826 176.600 0.114 0.000 1.029 332 K CA 0.770 57.161 56.287 0.174 0.000 1.029 332 K CB -0.805 31.887 32.500 0.319 0.000 0.814 332 K HN 0.335 nan 8.250 nan 0.000 0.503 333 G N 0.920 109.781 108.800 0.101 0.000 2.353 333 G HA2 -0.129 3.826 3.960 -0.009 0.000 0.294 333 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.294 333 G C -0.221 174.707 174.900 0.047 0.000 1.077 333 G CA 0.089 45.243 45.100 0.090 0.000 1.098 333 G HN 0.380 nan 8.290 nan 0.000 0.511 334 I N 0.527 121.114 120.570 0.029 0.000 2.330 334 I HA 0.672 4.837 4.170 -0.009 0.000 0.289 334 I C 1.043 177.174 176.117 0.025 0.000 1.001 334 I CA 0.187 61.419 61.300 -0.114 0.000 1.193 334 I CB 0.219 37.907 38.000 -0.520 0.000 1.345 334 I HN 1.684 nan 8.210 nan 0.000 0.461 335 A N 6.415 129.188 122.820 -0.079 0.000 6.647 335 A HA -0.254 4.061 4.320 -0.009 0.000 0.236 335 A C 0.368 177.779 177.584 -0.288 0.000 2.220 335 A CA 1.168 53.160 52.037 -0.075 0.000 0.695 335 A CB -1.044 17.963 19.000 0.013 0.000 0.942 335 A HN 1.106 nan 8.150 nan 0.000 0.371 336 N N -1.678 116.777 118.700 -0.408 0.000 2.110 336 N HA 0.480 5.215 4.740 -0.009 0.000 0.230 336 N C -0.378 174.868 175.510 -0.440 0.000 1.353 336 N CA 0.904 53.401 53.050 -0.921 0.000 0.807 336 N CB 1.031 39.190 38.487 -0.546 0.000 1.244 336 N HN 1.499 nan 8.380 nan 0.000 0.504 337 S N -0.066 115.602 115.700 -0.054 0.000 2.537 337 S HA 0.646 5.111 4.470 -0.009 0.000 0.270 337 S C -2.048 172.643 174.600 0.151 0.000 1.142 337 S CA -0.801 57.434 58.200 0.058 0.000 0.870 337 S CB 0.994 64.194 63.200 -0.000 0.000 1.112 337 S HN 0.280 nan 8.310 nan 0.000 0.466 338 I N 3.639 124.257 120.570 0.080 0.000 2.582 338 I HA 0.573 4.738 4.170 -0.009 0.000 0.292 338 I C -1.572 174.577 176.117 0.053 0.000 1.066 338 I CA -1.156 60.195 61.300 0.085 0.000 1.053 338 I CB 1.556 39.481 38.000 -0.125 0.000 1.241 338 I HN 0.683 nan 8.210 nan 0.000 0.421 339 L N 8.432 129.705 121.223 0.085 0.000 2.313 339 L HA 0.409 4.744 4.340 -0.009 0.000 0.282 339 L C -0.679 176.203 176.870 0.019 0.000 1.092 339 L CA -0.058 54.805 54.840 0.040 0.000 0.831 339 L CB 0.594 42.684 42.059 0.051 0.000 1.159 339 L HN 0.353 nan 8.230 nan 0.000 0.442 340 I N 5.736 126.290 120.570 -0.027 0.000 2.312 340 I HA 0.253 4.417 4.170 -0.009 0.000 0.291 340 I C -0.015 176.037 176.117 -0.109 0.000 1.031 340 I CA -0.242 61.026 61.300 -0.053 0.000 1.293 340 I CB 0.707 38.664 38.000 -0.071 0.000 1.403 340 I HN 0.580 nan 8.210 nan 0.000 0.484 341 K N 6.777 127.140 120.400 -0.062 0.000 2.575 341 K HA 0.239 4.553 4.320 -0.009 0.000 0.236 341 K C 0.691 177.335 176.600 0.074 0.000 0.976 341 K CA -0.521 55.720 56.287 -0.077 0.000 0.985 341 K CB 1.100 33.609 32.500 0.015 0.000 1.198 341 K HN 0.367 nan 8.250 nan 0.000 0.464 342 F N 1.589 121.553 119.950 0.025 0.000 2.250 342 F HA -0.214 4.307 4.527 -0.009 0.000 0.301 342 F C 1.511 177.323 175.800 0.020 0.000 1.077 342 F CA 0.905 58.917 58.000 0.020 0.000 1.348 342 F CB -1.055 37.956 39.000 0.017 0.000 1.040 342 F HN 0.454 nan 8.300 nan 0.000 0.509 343 N N 1.183 120.259 118.700 0.627 0.000 2.515 343 N HA -0.183 4.552 4.740 -0.009 0.000 0.185 343 N C 1.539 177.144 175.510 0.158 0.000 1.109 343 N CA 0.923 54.128 53.050 0.258 0.000 0.903 343 N CB -0.505 38.124 38.487 0.237 0.000 0.969 343 N HN 0.666 nan 8.380 nan 0.000 0.450 344 Q N -0.554 119.343 119.800 0.162 0.000 2.398 344 Q HA 0.147 4.481 4.340 -0.009 0.000 0.204 344 Q C 1.383 177.436 176.000 0.090 0.000 0.932 344 Q CA 0.253 56.118 55.803 0.104 0.000 0.916 344 Q CB 0.182 28.975 28.738 0.090 0.000 1.024 344 Q HN 0.326 nan 8.270 nan 0.000 0.504 345 I N -1.908 118.724 120.570 0.104 0.000 3.039 345 I HA 0.296 4.460 4.170 -0.009 0.000 0.270 345 I C 1.227 177.383 176.117 0.066 0.000 1.150 345 I CA 1.606 62.953 61.300 0.079 0.000 1.448 345 I CB 0.951 38.999 38.000 0.081 0.000 1.197 345 I HN 0.248 nan 8.210 nan 0.000 0.450 346 G N -0.070 108.773 108.800 0.070 0.000 2.481 346 G HA2 -0.128 3.827 3.960 -0.009 0.000 0.200 346 G HA3 -0.128 3.827 3.960 -0.009 0.000 0.200 346 G C 0.351 175.260 174.900 0.016 0.000 1.012 346 G CA 0.254 45.379 45.100 0.040 0.000 0.676 346 G HN 0.868 nan 8.290 nan 0.000 0.488 347 S N -0.801 114.915 115.700 0.028 0.000 2.638 347 S HA 0.709 5.174 4.470 -0.009 0.000 0.274 347 S C 0.542 175.162 174.600 0.033 0.000 1.157 347 S CA 0.070 58.275 58.200 0.007 0.000 0.826 347 S CB 1.781 64.989 63.200 0.014 0.000 1.139 347 S HN 1.229 nan 8.310 nan 0.000 0.474 348 L N 1.312 122.545 121.223 0.017 0.000 2.072 348 L HA 0.131 4.465 4.340 -0.009 0.000 0.205 348 L C 2.267 179.166 176.870 0.047 0.000 1.079 348 L CA 2.373 57.245 54.840 0.053 0.000 0.752 348 L CB -1.542 40.539 42.059 0.037 0.000 0.906 348 L HN 0.942 nan 8.230 nan 0.000 0.436 349 T N -0.241 114.329 114.554 0.027 0.000 2.708 349 T HA -0.188 4.157 4.350 -0.009 0.000 0.266 349 T C 1.663 176.374 174.700 0.019 0.000 1.037 349 T CA 1.915 64.025 62.100 0.016 0.000 1.146 349 T CB -0.217 68.657 68.868 0.011 0.000 0.865 349 T HN 0.477 nan 8.240 nan 0.000 0.435 350 E N 0.221 120.437 120.200 0.027 0.000 2.274 350 E HA -0.054 4.291 4.350 -0.009 0.000 0.194 350 E C 2.266 178.887 176.600 0.035 0.000 0.996 350 E CA 0.965 57.381 56.400 0.027 0.000 0.840 350 E CB -0.060 29.659 29.700 0.032 0.000 0.772 350 E HN 0.390 nan 8.360 nan 0.000 0.491 351 T N 1.193 115.783 114.554 0.059 0.000 2.851 351 T HA -0.030 4.315 4.350 -0.009 0.000 0.262 351 T C 1.919 176.642 174.700 0.038 0.000 1.043 351 T CA 0.560 62.704 62.100 0.073 0.000 1.140 351 T CB -0.066 68.893 68.868 0.151 0.000 0.872 351 T HN 0.083 nan 8.240 nan 0.000 0.446 352 L N 0.950 122.193 121.223 0.032 0.000 2.083 352 L HA -0.074 4.261 4.340 -0.009 0.000 0.209 352 L C 3.022 179.886 176.870 -0.010 0.000 1.083 352 L CA 1.105 55.950 54.840 0.009 0.000 0.752 352 L CB -0.666 41.395 42.059 0.003 0.000 0.899 352 L HN 0.240 nan 8.230 nan 0.000 0.433 353 A N 0.083 122.897 122.820 -0.009 0.000 1.933 353 A HA -0.151 4.163 4.320 -0.009 0.000 0.218 353 A C 2.540 180.100 177.584 -0.039 0.000 1.175 353 A CA 1.709 53.733 52.037 -0.023 0.000 0.628 353 A CB -0.610 18.381 19.000 -0.016 0.000 0.814 353 A HN 0.397 nan 8.150 nan 0.000 0.444 354 A N -0.092 122.708 122.820 -0.034 0.000 1.898 354 A HA -0.026 4.288 4.320 -0.009 0.000 0.216 354 A C 2.103 179.639 177.584 -0.080 0.000 1.181 354 A CA 1.422 53.423 52.037 -0.060 0.000 0.620 354 A CB -0.558 18.419 19.000 -0.038 0.000 0.819 354 A HN 0.487 nan 8.150 nan 0.000 0.442 355 I N -0.591 119.948 120.570 -0.053 0.000 2.252 355 I HA -0.247 3.918 4.170 -0.009 0.000 0.245 355 I C 2.528 178.610 176.117 -0.059 0.000 1.102 355 I CA 1.755 63.023 61.300 -0.053 0.000 1.385 355 I CB -0.246 37.737 38.000 -0.029 0.000 1.064 355 I HN 0.372 nan 8.210 nan 0.000 0.414 356 K N 1.242 121.610 120.400 -0.053 0.000 2.026 356 K HA -0.235 4.080 4.320 -0.009 0.000 0.208 356 K C 2.313 178.870 176.600 -0.071 0.000 1.048 356 K CA 1.683 57.938 56.287 -0.053 0.000 0.929 356 K CB -0.135 32.337 32.500 -0.045 0.000 0.713 356 K HN 0.180 nan 8.250 nan 0.000 0.439 357 M N 0.116 119.659 119.600 -0.094 0.000 2.279 357 M HA -0.139 4.335 4.480 -0.009 0.000 0.264 357 M C 1.838 178.032 176.300 -0.177 0.000 1.062 357 M CA 1.607 56.829 55.300 -0.131 0.000 1.099 357 M CB -0.048 32.462 32.600 -0.151 0.000 1.394 357 M HN 0.264 nan 8.290 nan 0.000 0.426 358 A N 0.884 123.605 122.820 -0.166 0.000 1.855 358 A HA -0.107 4.207 4.320 -0.009 0.000 0.215 358 A C 2.296 179.853 177.584 -0.045 0.000 1.191 358 A CA 2.457 54.400 52.037 -0.156 0.000 0.613 358 A CB -1.189 17.744 19.000 -0.112 0.000 0.829 358 A HN 0.566 nan 8.150 nan 0.000 0.442 359 K N -0.262 120.115 120.400 -0.037 0.000 2.148 359 K HA -0.114 4.200 4.320 -0.009 0.000 0.204 359 K C 1.426 178.018 176.600 -0.013 0.000 1.050 359 K CA 1.701 57.980 56.287 -0.014 0.000 0.942 359 K CB -0.914 31.571 32.500 -0.024 0.000 0.724 359 K HN 0.466 nan 8.250 nan 0.000 0.446 360 D N -0.395 119.983 120.400 -0.035 0.000 2.378 360 D HA 0.117 4.752 4.640 -0.009 0.000 0.227 360 D C 1.193 177.479 176.300 -0.023 0.000 1.012 360 D CA 1.009 54.989 54.000 -0.033 0.000 0.905 360 D CB 0.411 41.182 40.800 -0.048 0.000 0.895 360 D HN 0.512 nan 8.370 nan 0.000 0.532 361 A N -1.344 121.475 122.820 -0.002 0.000 2.551 361 A HA 0.564 4.879 4.320 -0.009 0.000 0.252 361 A C 1.691 179.397 177.584 0.203 0.000 1.199 361 A CA 0.571 52.643 52.037 0.058 0.000 0.972 361 A CB 0.496 19.447 19.000 -0.082 0.000 1.153 361 A HN 0.134 nan 8.150 nan 0.000 0.559 362 G N -1.230 107.645 108.800 0.125 0.000 2.268 362 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.240 362 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.240 362 G C 0.117 175.066 174.900 0.082 0.000 1.010 362 G CA 0.312 45.460 45.100 0.079 0.000 0.618 362 G HN 0.421 nan 8.290 nan 0.000 0.516 363 Y N 2.708 122.955 120.300 -0.088 0.000 2.578 363 Y HA 0.411 4.956 4.550 -0.009 0.000 0.339 363 Y C 1.603 177.447 175.900 -0.093 0.000 1.231 363 Y CA 0.567 58.605 58.100 -0.104 0.000 1.461 363 Y CB 0.472 38.835 38.460 -0.162 0.000 1.323 363 Y HN 0.287 nan 8.280 nan 0.000 0.590 364 T N -0.176 114.404 114.554 0.043 0.000 2.907 364 T HA 0.794 5.139 4.350 -0.009 0.000 0.284 364 T C -0.317 174.386 174.700 0.006 0.000 1.004 364 T CA -0.960 61.143 62.100 0.004 0.000 1.063 364 T CB 1.477 70.329 68.868 -0.026 0.000 0.992 364 T HN 0.770 nan 8.240 nan 0.000 0.483 365 A N 2.228 125.040 122.820 -0.013 0.000 2.288 365 A HA 0.650 4.965 4.320 -0.009 0.000 0.320 365 A C -0.323 177.245 177.584 -0.027 0.000 1.217 365 A CA -0.829 51.193 52.037 -0.024 0.000 0.840 365 A CB 0.731 19.710 19.000 -0.035 0.000 1.179 365 A HN 0.809 nan 8.150 nan 0.000 0.504 366 V N 5.165 125.064 119.914 -0.026 0.000 2.294 366 V HA 0.177 4.291 4.120 -0.009 0.000 0.272 366 V C -0.101 175.958 176.094 -0.058 0.000 1.027 366 V CA -0.608 61.672 62.300 -0.034 0.000 0.823 366 V CB 0.708 32.519 31.823 -0.020 0.000 1.030 366 V HN 0.699 nan 8.190 nan 0.000 0.457 367 I N 3.839 124.362 120.570 -0.078 0.000 2.671 367 I HA 0.100 4.265 4.170 -0.009 0.000 0.285 367 I C 0.824 176.853 176.117 -0.147 0.000 1.148 367 I CA 1.174 62.397 61.300 -0.128 0.000 1.386 367 I CB 0.172 38.098 38.000 -0.124 0.000 1.406 367 I HN 0.632 nan 8.210 nan 0.000 0.540 368 S N 6.563 122.170 115.700 -0.155 0.000 2.718 368 S HA 0.562 5.027 4.470 -0.009 0.000 0.300 368 S C -0.174 174.384 174.600 -0.070 0.000 1.117 368 S CA -0.549 57.594 58.200 -0.095 0.000 1.002 368 S CB 1.254 64.454 63.200 -0.000 0.000 1.092 368 S HN 0.788 nan 8.310 nan 0.000 0.542 369 H N 0.228 119.223 119.070 -0.125 0.000 2.850 369 H HA 0.790 5.341 4.556 -0.009 0.000 0.297 369 H C -0.430 174.870 175.328 -0.047 0.000 1.508 369 H CA -1.396 54.592 56.048 -0.100 0.000 1.513 369 H CB 0.653 30.364 29.762 -0.084 0.000 1.803 369 H HN 0.305 nan 8.280 nan 0.000 0.830 370 R N -0.592 119.830 120.500 -0.130 0.000 2.912 370 R HA 0.270 4.604 4.340 -0.009 0.000 0.262 370 R C 0.889 176.977 176.300 -0.352 0.000 1.057 370 R CA -0.915 55.074 56.100 -0.186 0.000 0.981 370 R CB 1.432 31.709 30.300 -0.039 0.000 1.201 370 R HN 0.745 nan 8.270 nan 0.000 0.484 371 S N 0.050 115.610 115.700 -0.233 0.000 2.368 371 S HA -0.071 4.394 4.470 -0.009 0.000 0.225 371 S C 1.018 175.521 174.600 -0.162 0.000 1.030 371 S CA 1.666 59.734 58.200 -0.220 0.000 0.999 371 S CB -0.121 62.993 63.200 -0.143 0.000 0.844 371 S HN 0.695 nan 8.310 nan 0.000 0.459 372 G N 2.427 111.165 108.800 -0.104 0.000 2.571 372 G HA2 0.462 4.417 3.960 -0.009 0.000 0.327 372 G HA3 0.462 4.417 3.960 -0.009 0.000 0.327 372 G C -0.292 174.579 174.900 -0.049 0.000 1.008 372 G CA -0.390 44.670 45.100 -0.067 0.000 1.136 372 G HN 0.063 nan 8.290 nan 0.000 0.444 373 E N 0.443 120.616 120.200 -0.046 0.000 2.446 373 E HA 0.677 5.021 4.350 -0.009 0.000 0.251 373 E C 0.570 177.166 176.600 -0.006 0.000 1.087 373 E CA -0.322 56.071 56.400 -0.013 0.000 0.937 373 E CB 1.885 31.583 29.700 -0.005 0.000 1.254 373 E HN 0.573 nan 8.360 nan 0.000 0.479 374 T N -2.803 111.755 114.554 0.008 0.000 2.696 374 T HA 0.288 4.632 4.350 -0.009 0.000 0.291 374 T C 0.301 175.005 174.700 0.008 0.000 1.095 374 T CA -0.637 61.465 62.100 0.003 0.000 1.026 374 T CB 0.455 69.323 68.868 0.000 0.000 1.390 374 T HN 0.137 nan 8.240 nan 0.000 0.513 375 E N 0.715 120.918 120.200 0.005 0.000 2.401 375 E HA 0.016 4.361 4.350 -0.009 0.000 0.199 375 E C 0.598 177.205 176.600 0.010 0.000 1.023 375 E CA 0.427 56.831 56.400 0.006 0.000 0.859 375 E CB -0.230 29.474 29.700 0.006 0.000 0.780 375 E HN 0.625 nan 8.360 nan 0.000 0.523 376 D N 0.424 120.834 120.400 0.016 0.000 2.455 376 D HA 0.058 4.692 4.640 -0.009 0.000 0.241 376 D C -0.241 176.082 176.300 0.037 0.000 1.138 376 D CA 0.373 54.389 54.000 0.027 0.000 0.877 376 D CB 0.729 41.550 40.800 0.035 0.000 1.187 376 D HN 0.122 nan 8.370 nan 0.000 0.451 377 A N 3.246 126.089 122.820 0.039 0.000 2.705 377 A HA 0.191 4.506 4.320 -0.009 0.000 0.294 377 A C 1.328 178.950 177.584 0.063 0.000 1.039 377 A CA -0.435 51.620 52.037 0.031 0.000 1.005 377 A CB 0.326 19.332 19.000 0.011 0.000 1.192 377 A HN 0.591 nan 8.150 nan 0.000 0.513 378 T N 1.061 115.683 114.554 0.113 0.000 2.746 378 T HA -0.162 4.183 4.350 -0.009 0.000 0.267 378 T C 1.922 176.731 174.700 0.183 0.000 1.039 378 T CA 1.879 64.077 62.100 0.163 0.000 1.142 378 T CB -0.607 68.388 68.868 0.211 0.000 0.866 378 T HN 0.776 nan 8.240 nan 0.000 0.444 379 I N 0.388 121.053 120.570 0.159 0.000 2.530 379 I HA -0.077 4.087 4.170 -0.009 0.000 0.257 379 I C 2.536 178.647 176.117 -0.010 0.000 1.179 379 I CA 1.236 62.538 61.300 0.004 0.000 1.440 379 I CB -0.602 37.306 38.000 -0.153 0.000 1.087 379 I HN 0.117 nan 8.210 nan 0.000 0.440 380 A N 1.731 124.555 122.820 0.007 0.000 1.872 380 A HA -0.172 4.142 4.320 -0.009 0.000 0.214 380 A C 1.778 179.392 177.584 0.049 0.000 1.187 380 A CA 2.005 54.041 52.037 -0.002 0.000 0.614 380 A CB -0.797 18.197 19.000 -0.010 0.000 0.826 380 A HN 0.481 nan 8.150 nan 0.000 0.442 381 D N -0.779 119.680 120.400 0.098 0.000 2.269 381 D HA -0.049 4.586 4.640 -0.009 0.000 0.208 381 D C 1.671 178.066 176.300 0.158 0.000 0.963 381 D CA 0.612 54.711 54.000 0.165 0.000 0.864 381 D CB -0.025 40.886 40.800 0.184 0.000 0.936 381 D HN 0.345 nan 8.370 nan 0.000 0.505 382 L N 0.385 121.681 121.223 0.121 0.000 2.072 382 L HA 0.094 4.428 4.340 -0.009 0.000 0.205 382 L C 1.996 178.909 176.870 0.072 0.000 1.079 382 L CA 1.276 56.181 54.840 0.109 0.000 0.752 382 L CB -0.687 41.437 42.059 0.107 0.000 0.906 382 L HN -0.003 nan 8.230 nan 0.000 0.436 383 A N -0.848 121.996 122.820 0.040 0.000 1.858 383 A HA -0.146 4.169 4.320 -0.009 0.000 0.216 383 A C 2.228 179.844 177.584 0.054 0.000 1.190 383 A CA 2.191 54.241 52.037 0.023 0.000 0.617 383 A CB -1.191 17.808 19.000 -0.001 0.000 0.827 383 A HN 0.275 nan 8.150 nan 0.000 0.443 384 V N 0.066 120.020 119.914 0.068 0.000 2.233 384 V HA -0.204 3.911 4.120 -0.009 0.000 0.247 384 V C 2.840 179.057 176.094 0.205 0.000 1.050 384 V CA 2.111 64.465 62.300 0.090 0.000 1.010 384 V CB -1.633 30.183 31.823 -0.012 0.000 0.637 384 V HN 0.625 nan 8.190 nan 0.000 0.444 385 G N -0.332 108.617 108.800 0.248 0.000 2.516 385 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.221 385 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.221 385 G C 1.429 176.416 174.900 0.145 0.000 1.107 385 G CA 1.709 46.984 45.100 0.292 0.000 0.747 385 G HN 0.640 nan 8.290 nan 0.000 0.567 386 T N -4.129 110.483 114.554 0.097 0.000 3.040 386 T HA 0.535 4.880 4.350 -0.009 0.000 0.266 386 T C 1.354 176.068 174.700 0.024 0.000 1.005 386 T CA 0.920 63.044 62.100 0.039 0.000 0.906 386 T CB 0.312 69.195 68.868 0.026 0.000 1.082 386 T HN 1.303 nan 8.240 nan 0.000 0.531 387 A N 0.802 123.652 122.820 0.050 0.000 2.704 387 A HA -0.071 4.244 4.320 -0.009 0.000 0.299 387 A C 1.864 179.452 177.584 0.006 0.000 1.507 387 A CA 1.048 53.105 52.037 0.033 0.000 0.776 387 A CB -2.269 16.740 19.000 0.015 0.000 1.027 387 A HN 1.453 nan 8.150 nan 0.000 0.475 388 A N -0.970 121.853 122.820 0.005 0.000 1.978 388 A HA 0.329 4.644 4.320 -0.009 0.000 0.220 388 A C 2.915 180.487 177.584 -0.021 0.000 1.170 388 A CA 2.328 54.358 52.037 -0.012 0.000 0.636 388 A CB -0.769 18.221 19.000 -0.016 0.000 0.810 388 A HN 2.818 nan 8.150 nan 0.000 0.448 389 G N -2.425 106.364 108.800 -0.018 0.000 2.267 389 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.257 389 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.257 389 G C 0.173 175.045 174.900 -0.046 0.000 0.998 389 G CA 0.653 45.728 45.100 -0.042 0.000 0.620 389 G HN 0.734 nan 8.290 nan 0.000 0.529 390 Q N -0.685 119.097 119.800 -0.029 0.000 2.421 390 Q HA 0.795 5.130 4.340 -0.009 0.000 0.280 390 Q C -1.063 174.923 176.000 -0.024 0.000 1.085 390 Q CA -0.714 55.075 55.803 -0.023 0.000 0.807 390 Q CB 3.071 31.791 28.738 -0.030 0.000 1.405 390 Q HN 0.490 nan 8.270 nan 0.000 0.419 391 I N 0.637 121.194 120.570 -0.021 0.000 2.775 391 I HA 0.369 4.534 4.170 -0.009 0.000 0.295 391 I C -1.893 174.174 176.117 -0.082 0.000 1.287 391 I CA -0.492 60.772 61.300 -0.059 0.000 1.029 391 I CB 1.974 39.937 38.000 -0.061 0.000 1.282 391 I HN 0.493 nan 8.210 nan 0.000 0.426 392 K N 4.864 125.169 120.400 -0.157 0.000 2.530 392 K HA 0.343 4.657 4.320 -0.009 0.000 0.230 392 K C -0.793 175.453 176.600 -0.589 0.000 1.002 392 K CA -0.202 55.943 56.287 -0.237 0.000 1.014 392 K CB 1.220 33.636 32.500 -0.141 0.000 1.286 392 K HN 0.638 nan 8.250 nan 0.000 0.480 393 T N 2.356 116.548 114.554 -0.603 0.000 3.415 393 T HA 0.363 4.707 4.350 -0.009 0.000 0.282 393 T C 0.184 174.580 174.700 -0.506 0.000 1.007 393 T CA 0.488 62.101 62.100 -0.812 0.000 0.958 393 T CB -0.093 68.450 68.868 -0.542 0.000 1.171 393 T HN 0.945 nan 8.240 nan 0.000 0.500 394 G N 1.568 110.137 108.800 -0.385 0.000 2.660 394 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.215 394 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.215 394 G C 0.115 175.076 174.900 0.103 0.000 1.345 394 G CA -0.209 44.934 45.100 0.071 0.000 0.877 394 G HN 1.214 nan 8.290 nan 0.000 0.549 395 S N -1.874 113.859 115.700 0.054 0.000 2.566 395 S HA 0.684 5.149 4.470 -0.009 0.000 0.277 395 S C 1.000 175.506 174.600 -0.156 0.000 1.150 395 S CA 0.536 58.701 58.200 -0.058 0.000 1.032 395 S CB 1.245 64.362 63.200 -0.138 0.000 1.157 395 S HN 1.276 nan 8.310 nan 0.000 0.507 396 M N 1.628 120.889 119.600 -0.564 0.000 3.007 396 M HA 0.501 4.976 4.480 -0.009 0.000 0.288 396 M C -0.224 175.579 176.300 -0.828 0.000 1.246 396 M CA 0.013 54.931 55.300 -0.636 0.000 1.040 396 M CB -0.735 31.467 32.600 -0.664 0.000 1.254 396 M HN 0.659 nan 8.290 nan 0.000 0.517 397 S N 0.271 115.624 115.700 -0.579 0.000 2.564 397 S HA 0.823 5.287 4.470 -0.009 0.000 0.274 397 S C -1.186 173.328 174.600 -0.143 0.000 1.124 397 S CA -0.681 57.294 58.200 -0.374 0.000 0.869 397 S CB 1.203 64.188 63.200 -0.360 0.000 1.105 397 S HN 0.482 nan 8.310 nan 0.000 0.472 398 R N 1.550 122.011 120.500 -0.064 0.000 1.331 398 R HA -0.096 4.238 4.340 -0.009 0.000 0.415 398 R C 0.604 176.895 176.300 -0.014 0.000 1.317 398 R CA 0.526 56.612 56.100 -0.024 0.000 1.070 398 R CB -1.534 28.753 30.300 -0.022 0.000 3.226 398 R HN 0.680 nan 8.270 nan 0.000 0.497 399 S N 1.466 117.165 115.700 -0.001 0.000 2.420 399 S HA -0.176 4.288 4.470 -0.009 0.000 0.237 399 S C 1.349 175.949 174.600 -0.000 0.000 1.023 399 S CA 1.700 59.903 58.200 0.004 0.000 0.991 399 S CB -0.145 63.061 63.200 0.009 0.000 0.792 399 S HN 0.737 nan 8.310 nan 0.000 0.488 400 D N 0.755 121.154 120.400 -0.002 0.000 2.309 400 D HA -0.119 4.515 4.640 -0.009 0.000 0.212 400 D C 1.682 177.980 176.300 -0.004 0.000 0.968 400 D CA 0.666 54.665 54.000 -0.002 0.000 0.882 400 D CB -0.025 40.772 40.800 -0.004 0.000 0.918 400 D HN 0.345 nan 8.370 nan 0.000 0.503 401 R N 0.650 121.145 120.500 -0.009 0.000 2.098 401 R HA 0.073 4.408 4.340 -0.009 0.000 0.203 401 R C 2.657 178.908 176.300 -0.081 0.000 1.166 401 R CA 0.849 56.928 56.100 -0.034 0.000 1.090 401 R CB -1.241 29.071 30.300 0.020 0.000 0.992 401 R HN 0.258 nan 8.270 nan 0.000 0.477 402 V N -0.083 119.856 119.914 0.041 0.000 3.186 402 V HA 0.040 4.155 4.120 -0.009 0.000 0.270 402 V C 2.110 178.239 176.094 0.059 0.000 1.149 402 V CA 1.561 63.952 62.300 0.151 0.000 1.160 402 V CB -1.062 30.816 31.823 0.091 0.000 0.758 402 V HN 0.176 nan 8.190 nan 0.000 0.516 403 A N 0.661 123.473 122.820 -0.012 0.000 1.929 403 A HA -0.077 4.238 4.320 -0.009 0.000 0.216 403 A C 2.197 179.753 177.584 -0.046 0.000 1.176 403 A CA 1.797 53.826 52.037 -0.014 0.000 0.628 403 A CB -0.464 18.529 19.000 -0.013 0.000 0.816 403 A HN 0.512 nan 8.150 nan 0.000 0.444 404 K N -0.693 119.620 120.400 -0.145 0.000 2.026 404 K HA -0.099 4.216 4.320 -0.009 0.000 0.208 404 K C 1.661 178.154 176.600 -0.179 0.000 1.048 404 K CA 1.673 57.833 56.287 -0.212 0.000 0.929 404 K CB -0.659 31.612 32.500 -0.381 0.000 0.713 404 K HN 0.587 nan 8.250 nan 0.000 0.439 405 Y N 1.465 121.743 120.300 -0.036 0.000 2.145 405 Y HA -0.162 4.384 4.550 -0.007 0.000 0.286 405 Y C 1.915 177.793 175.900 -0.037 0.000 1.145 405 Y CA 1.067 59.140 58.100 -0.045 0.000 1.148 405 Y CB -0.707 37.716 38.460 -0.063 0.000 0.981 405 Y HN 0.132 nan 8.280 nan 0.000 0.507 406 N N 0.108 118.884 118.700 0.125 0.000 2.149 406 N HA -0.208 4.526 4.740 -0.009 0.000 0.188 406 N C 1.864 177.398 175.510 0.041 0.000 1.019 406 N CA 1.473 54.563 53.050 0.066 0.000 0.857 406 N CB -0.428 38.087 38.487 0.047 0.000 0.997 406 N HN 0.406 nan 8.380 nan 0.000 0.426 407 Q N 0.901 120.720 119.800 0.030 0.000 2.123 407 Q HA 0.093 4.427 4.340 -0.009 0.000 0.199 407 Q C 2.049 178.061 176.000 0.019 0.000 0.966 407 Q CA 0.845 56.663 55.803 0.026 0.000 0.845 407 Q CB -0.220 28.531 28.738 0.022 0.000 0.907 407 Q HN 0.351 nan 8.270 nan 0.000 0.439 408 L N -0.315 120.920 121.223 0.020 0.000 2.046 408 L HA -0.162 4.173 4.340 -0.009 0.000 0.208 408 L C 2.276 179.140 176.870 -0.011 0.000 1.077 408 L CA 1.057 55.902 54.840 0.009 0.000 0.747 408 L CB -0.427 41.664 42.059 0.053 0.000 0.896 408 L HN 0.304 nan 8.230 nan 0.000 0.432 409 I N -0.528 120.047 120.570 0.007 0.000 2.179 409 I HA -0.287 3.877 4.170 -0.009 0.000 0.242 409 I C 2.757 178.862 176.117 -0.020 0.000 1.088 409 I CA 1.242 62.534 61.300 -0.012 0.000 1.357 409 I CB -0.307 37.693 38.000 -0.000 0.000 1.051 409 I HN 0.212 nan 8.210 nan 0.000 0.409 410 R N 0.613 121.111 120.500 -0.003 0.000 2.105 410 R HA -0.144 4.191 4.340 -0.009 0.000 0.239 410 R C 2.276 178.568 176.300 -0.013 0.000 1.135 410 R CA 1.412 57.515 56.100 0.004 0.000 0.967 410 R CB -0.411 29.905 30.300 0.027 0.000 0.861 410 R HN 0.388 nan 8.270 nan 0.000 0.442 411 I N 0.506 121.048 120.570 -0.048 0.000 2.163 411 I HA -0.225 3.940 4.170 -0.009 0.000 0.240 411 I C 2.528 178.514 176.117 -0.218 0.000 1.081 411 I CA 1.211 62.408 61.300 -0.171 0.000 1.353 411 I CB -0.333 37.500 38.000 -0.278 0.000 1.054 411 I HN 0.218 nan 8.210 nan 0.000 0.407 412 E N 0.960 121.069 120.200 -0.152 0.000 2.265 412 E HA -0.287 4.058 4.350 -0.009 0.000 0.196 412 E C 1.985 178.531 176.600 -0.090 0.000 0.996 412 E CA 1.031 57.357 56.400 -0.124 0.000 0.832 412 E CB 0.062 29.710 29.700 -0.086 0.000 0.756 412 E HN 0.446 nan 8.360 nan 0.000 0.491 413 E N -0.915 119.244 120.200 -0.069 0.000 2.358 413 E HA -0.068 4.276 4.350 -0.009 0.000 0.195 413 E C 1.475 178.055 176.600 -0.034 0.000 1.010 413 E CA 0.653 57.029 56.400 -0.041 0.000 0.856 413 E CB 0.156 29.842 29.700 -0.023 0.000 0.795 413 E HN 0.301 nan 8.360 nan 0.000 0.504 414 A N 0.242 123.032 122.820 -0.051 0.000 1.942 414 A HA 0.137 4.452 4.320 -0.009 0.000 0.209 414 A C 1.922 179.475 177.584 -0.052 0.000 1.214 414 A CA 0.036 52.059 52.037 -0.022 0.000 0.686 414 A CB -0.105 18.918 19.000 0.038 0.000 0.871 414 A HN 0.228 nan 8.150 nan 0.000 0.460 415 L N -1.080 120.059 121.223 -0.141 0.000 2.209 415 L HA 0.186 4.521 4.340 -0.009 0.000 0.207 415 L C 2.042 178.868 176.870 -0.072 0.000 1.094 415 L CA 0.623 55.370 54.840 -0.154 0.000 0.790 415 L CB -0.736 41.126 42.059 -0.329 0.000 0.932 415 L HN 0.615 nan 8.230 nan 0.000 0.447 416 G N 0.685 109.446 108.800 -0.066 0.000 2.602 416 G HA2 -0.517 3.438 3.960 -0.009 0.000 0.310 416 G HA3 -0.517 3.438 3.960 -0.009 0.000 0.310 416 G C 0.892 175.782 174.900 -0.016 0.000 1.183 416 G CA 0.933 46.014 45.100 -0.032 0.000 0.979 416 G HN 0.319 nan 8.290 nan 0.000 0.545 417 E N 0.650 120.852 120.200 0.003 0.000 2.427 417 E HA 0.112 4.457 4.350 -0.009 0.000 0.196 417 E C 2.217 178.837 176.600 0.033 0.000 1.028 417 E CA 1.820 58.232 56.400 0.019 0.000 0.864 417 E CB -0.496 29.217 29.700 0.022 0.000 0.813 417 E HN 0.768 nan 8.360 nan 0.000 0.514 418 K N -0.241 120.180 120.400 0.036 0.000 2.209 418 K HA 0.096 4.411 4.320 -0.009 0.000 0.204 418 K C 1.127 177.790 176.600 0.105 0.000 1.048 418 K CA 0.856 57.196 56.287 0.087 0.000 0.940 418 K CB 0.133 32.698 32.500 0.109 0.000 0.729 418 K HN 0.326 nan 8.250 nan 0.000 0.451 419 A N 3.078 125.916 122.820 0.031 0.000 2.654 419 A HA 0.265 4.580 4.320 -0.009 0.000 0.345 419 A C -2.437 175.176 177.584 0.048 0.000 1.368 419 A CA -1.645 50.411 52.037 0.032 0.000 0.895 419 A CB 0.095 19.046 19.000 -0.082 0.000 1.143 419 A HN -0.034 nan 8.150 nan 0.000 0.490 420 P HA 0.046 nan 4.420 nan 0.000 0.274 420 P C -1.057 176.318 177.300 0.125 0.000 1.237 420 P CA -0.007 63.141 63.100 0.080 0.000 0.793 420 P CB 0.735 32.467 31.700 0.052 0.000 0.977 421 Y N 2.006 122.303 120.300 -0.005 0.000 2.836 421 Y HA 0.217 4.763 4.550 -0.008 0.000 0.359 421 Y C 1.148 177.046 175.900 -0.005 0.000 1.060 421 Y CA -0.445 57.651 58.100 -0.007 0.000 1.161 421 Y CB -0.818 37.636 38.460 -0.010 0.000 1.225 421 Y HN 0.193 nan 8.280 nan 0.000 0.621 422 N N 2.127 120.709 118.700 -0.196 0.000 2.187 422 N HA -0.146 4.589 4.740 -0.009 0.000 0.194 422 N C 1.384 176.731 175.510 -0.273 0.000 1.002 422 N CA 1.764 54.702 53.050 -0.186 0.000 0.882 422 N CB -0.285 38.110 38.487 -0.154 0.000 1.003 422 N HN 0.915 nan 8.380 nan 0.000 0.443 423 G N 0.476 108.911 108.800 -0.607 0.000 2.498 423 G HA2 -0.400 3.555 3.960 -0.009 0.000 0.245 423 G HA3 -0.400 3.555 3.960 -0.009 0.000 0.245 423 G C 0.641 175.377 174.900 -0.274 0.000 1.204 423 G CA 0.447 45.255 45.100 -0.486 0.000 0.933 423 G HN 0.482 nan 8.290 nan 0.000 0.574 424 R N 0.839 121.260 120.500 -0.133 0.000 2.303 424 R HA 0.097 4.432 4.340 -0.009 0.000 0.225 424 R C 2.063 178.311 176.300 -0.086 0.000 1.114 424 R CA 1.859 57.908 56.100 -0.085 0.000 1.007 424 R CB -0.329 29.945 30.300 -0.042 0.000 0.861 424 R HN 0.526 nan 8.270 nan 0.000 0.471 425 K N 0.795 121.135 120.400 -0.100 0.000 2.211 425 K HA -0.075 4.240 4.320 -0.009 0.000 0.203 425 K C 1.670 178.218 176.600 -0.086 0.000 1.050 425 K CA 1.171 57.409 56.287 -0.081 0.000 0.945 425 K CB 0.060 32.514 32.500 -0.076 0.000 0.732 425 K HN 0.278 nan 8.250 nan 0.000 0.451 426 E N 1.001 121.132 120.200 -0.115 0.000 2.072 426 E HA -0.099 4.246 4.350 -0.009 0.000 0.191 426 E C 0.789 177.343 176.600 -0.077 0.000 0.985 426 E CA 0.596 56.935 56.400 -0.101 0.000 0.801 426 E CB -0.206 29.415 29.700 -0.132 0.000 0.750 426 E HN 0.332 nan 8.360 nan 0.000 0.452 427 I N 2.872 123.398 120.570 -0.074 0.000 2.742 427 I HA -0.104 4.061 4.170 -0.009 0.000 0.287 427 I C 0.722 176.805 176.117 -0.057 0.000 1.186 427 I CA -0.043 61.223 61.300 -0.057 0.000 1.417 427 I CB -0.025 37.947 38.000 -0.047 0.000 1.377 427 I HN -0.224 nan 8.210 nan 0.000 0.556 428 K N 5.904 126.268 120.400 -0.060 0.000 2.419 428 K HA 0.259 4.573 4.320 -0.009 0.000 0.282 428 K C 0.576 177.134 176.600 -0.071 0.000 1.056 428 K CA 0.759 57.002 56.287 -0.073 0.000 1.035 428 K CB -0.023 32.419 32.500 -0.096 0.000 0.921 428 K HN 0.845 nan 8.250 nan 0.000 0.472 429 G N 3.169 111.930 108.800 -0.065 0.000 2.189 429 G HA2 -0.118 3.836 3.960 -0.009 0.000 0.113 429 G HA3 -0.118 3.836 3.960 -0.009 0.000 0.113 429 G C -0.646 174.227 174.900 -0.045 0.000 1.038 429 G CA -0.552 44.514 45.100 -0.057 0.000 0.704 429 G HN 0.507 nan 8.290 nan 0.000 0.490 430 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 430 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 430 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 430 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 430 Q HN 0.000 nan 8.270 nan 0.000 0.481