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 2bnr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.840 174.900 -0.100 0.000 0.946 1 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 2 S N -1.162 114.434 115.700 -0.172 0.000 2.603 2 S HA 0.683 5.155 4.470 0.003 0.000 0.268 2 S C -0.265 174.094 174.600 -0.403 0.000 1.317 2 S CA -0.023 58.095 58.200 -0.136 0.000 1.012 2 S CB 0.435 63.591 63.200 -0.073 0.000 0.926 2 S HN 0.586 nan 8.310 nan 0.000 0.539 3 H N -0.307 118.765 119.070 0.003 0.000 2.960 3 H HA 0.674 5.232 4.556 0.003 0.000 0.338 3 H C -0.771 174.548 175.328 -0.015 0.000 1.261 3 H CA -0.475 55.551 56.048 -0.036 0.000 1.136 3 H CB 1.953 31.625 29.762 -0.149 0.000 1.875 3 H HN 0.737 nan 8.280 nan 0.000 0.550 4 S N 0.629 116.422 115.700 0.155 0.000 2.570 4 S HA 0.579 5.051 4.470 0.003 0.000 0.270 4 S C -1.270 173.424 174.600 0.157 0.000 1.149 4 S CA -0.988 57.293 58.200 0.135 0.000 0.837 4 S CB 1.868 65.133 63.200 0.108 0.000 1.124 4 S HN 0.653 nan 8.310 nan 0.000 0.465 5 M N 1.895 121.607 119.600 0.186 0.000 2.393 5 M HA 0.662 5.143 4.480 0.003 0.000 0.299 5 M C -1.692 174.728 176.300 0.200 0.000 1.103 5 M CA -0.326 55.106 55.300 0.220 0.000 0.910 5 M CB 1.731 34.495 32.600 0.273 0.000 1.659 5 M HN 0.898 nan 8.290 nan 0.000 0.445 6 R N 3.386 123.958 120.500 0.120 0.000 2.626 6 R HA 0.443 4.784 4.340 0.003 0.000 0.274 6 R C -2.147 173.987 176.300 -0.277 0.000 1.031 6 R CA -0.803 55.260 56.100 -0.062 0.000 0.898 6 R CB 1.962 32.161 30.300 -0.169 0.000 1.222 6 R HN 0.640 nan 8.270 nan 0.000 0.455 7 Y N 1.315 121.402 120.300 -0.354 0.000 2.377 7 Y HA 0.490 5.041 4.550 0.002 0.000 0.339 7 Y C -0.515 174.879 175.900 -0.843 0.000 1.011 7 Y CA -0.628 57.166 58.100 -0.510 0.000 1.093 7 Y CB 1.507 39.632 38.460 -0.558 0.000 1.201 7 Y HN 0.391 nan 8.280 nan 0.000 0.455 8 F N 3.753 123.430 119.950 -0.456 0.000 2.493 8 F HA 0.563 5.091 4.527 0.001 0.000 0.329 8 F C -1.147 174.287 175.800 -0.609 0.000 1.126 8 F CA -1.121 56.678 58.000 -0.336 0.000 0.937 8 F CB 0.952 39.856 39.000 -0.161 0.000 1.146 8 F HN 0.192 nan 8.300 nan 0.000 0.442 9 F N 0.677 120.616 119.950 -0.018 0.000 2.520 9 F HA 0.664 5.192 4.527 0.002 0.000 0.322 9 F C -0.009 175.635 175.800 -0.260 0.000 1.103 9 F CA -0.951 56.910 58.000 -0.232 0.000 0.926 9 F CB 2.260 41.139 39.000 -0.203 0.000 1.154 9 F HN 0.213 nan 8.300 nan 0.000 0.453 10 T N 1.217 115.632 114.554 -0.231 0.000 2.840 10 T HA 0.436 4.788 4.350 0.003 0.000 0.287 10 T C -0.854 173.762 174.700 -0.140 0.000 0.991 10 T CA -0.780 61.233 62.100 -0.145 0.000 0.964 10 T CB 1.529 70.332 68.868 -0.108 0.000 0.954 10 T HN 0.538 nan 8.240 nan 0.000 0.438 11 S N 2.778 118.486 115.700 0.015 0.000 2.552 11 S HA 0.693 5.165 4.470 0.003 0.000 0.314 11 S C -0.858 173.830 174.600 0.146 0.000 1.099 11 S CA -0.529 57.784 58.200 0.189 0.000 1.070 11 S CB 0.473 63.846 63.200 0.290 0.000 0.998 11 S HN 0.489 nan 8.310 nan 0.000 0.474 12 V N 5.059 125.056 119.914 0.138 0.000 2.443 12 V HA 0.465 4.587 4.120 0.003 0.000 0.293 12 V C 0.217 176.377 176.094 0.109 0.000 1.021 12 V CA -0.932 61.427 62.300 0.098 0.000 0.848 12 V CB 1.500 33.350 31.823 0.045 0.000 0.998 12 V HN 0.991 nan 8.190 nan 0.000 0.424 13 S N 5.138 120.912 115.700 0.123 0.000 2.564 13 S HA 0.513 4.985 4.470 0.003 0.000 0.278 13 S C -0.024 174.620 174.600 0.072 0.000 1.333 13 S CA -0.598 57.671 58.200 0.115 0.000 1.048 13 S CB 0.621 63.915 63.200 0.157 0.000 0.900 13 S HN 0.718 nan 8.310 nan 0.000 0.505 14 R N 2.043 122.580 120.500 0.062 0.000 2.443 14 R HA 0.321 4.663 4.340 0.003 0.000 0.287 14 R C -3.018 173.304 176.300 0.036 0.000 1.425 14 R CA -1.723 54.400 56.100 0.038 0.000 1.300 14 R CB 1.039 31.358 30.300 0.033 0.000 1.129 14 R HN 0.465 nan 8.270 nan 0.000 0.577 15 P HA -0.042 nan 4.420 nan 0.000 0.262 15 P C 0.836 178.150 177.300 0.022 0.000 1.182 15 P CA 1.124 64.243 63.100 0.033 0.000 0.761 15 P CB 0.727 32.445 31.700 0.031 0.000 0.795 16 G N 1.314 110.128 108.800 0.023 0.000 2.176 16 G HA2 -0.248 3.714 3.960 0.003 0.000 0.253 16 G HA3 -0.248 3.714 3.960 0.003 0.000 0.253 16 G C 0.350 175.260 174.900 0.016 0.000 0.979 16 G CA -0.114 44.996 45.100 0.017 0.000 0.641 16 G HN 0.643 nan 8.290 nan 0.000 0.530 17 R N 0.190 120.702 120.500 0.020 0.000 2.720 17 R HA 0.678 5.020 4.340 0.003 0.000 0.272 17 R C 1.707 178.021 176.300 0.024 0.000 0.991 17 R CA 0.311 56.423 56.100 0.020 0.000 1.010 17 R CB 0.780 31.094 30.300 0.023 0.000 1.141 17 R HN 0.233 nan 8.270 nan 0.000 0.494 18 G N 0.596 109.409 108.800 0.022 0.000 2.421 18 G HA2 -0.063 3.899 3.960 0.003 0.000 0.217 18 G HA3 -0.063 3.899 3.960 0.003 0.000 0.217 18 G C -0.650 174.269 174.900 0.031 0.000 1.143 18 G CA 0.692 45.806 45.100 0.023 0.000 0.784 18 G HN 0.528 nan 8.290 nan 0.000 0.541 19 E N -0.386 119.836 120.200 0.037 0.000 2.356 19 E HA 0.414 4.765 4.350 0.003 0.000 0.275 19 E C -2.661 173.977 176.600 0.064 0.000 0.904 19 E CA -1.907 54.524 56.400 0.051 0.000 0.757 19 E CB 2.568 32.301 29.700 0.055 0.000 1.232 19 E HN -0.046 nan 8.360 nan 0.000 0.442 20 P HA 0.279 nan 4.420 nan 0.000 0.277 20 P C -0.686 176.689 177.300 0.124 0.000 1.271 20 P CA -0.708 62.454 63.100 0.103 0.000 0.795 20 P CB 0.780 32.556 31.700 0.127 0.000 1.101 21 R N 0.249 120.823 120.500 0.124 0.000 2.349 21 R HA 0.545 4.887 4.340 0.003 0.000 0.299 21 R C -1.466 174.970 176.300 0.227 0.000 1.027 21 R CA -0.447 55.728 56.100 0.124 0.000 0.958 21 R CB -0.313 30.020 30.300 0.055 0.000 1.047 21 R HN 0.430 nan 8.270 nan 0.000 0.468 22 F N 5.277 125.265 119.950 0.063 0.000 2.557 22 F HA 0.584 5.113 4.527 0.003 0.000 0.316 22 F C -1.374 174.488 175.800 0.104 0.000 1.141 22 F CA -0.896 57.176 58.000 0.119 0.000 0.922 22 F CB 1.189 40.327 39.000 0.230 0.000 1.194 22 F HN 0.409 nan 8.300 nan 0.000 0.443 23 I N 5.289 125.556 120.570 -0.506 0.000 2.499 23 I HA 0.707 4.879 4.170 0.003 0.000 0.288 23 I C -0.926 174.889 176.117 -0.503 0.000 1.048 23 I CA -0.857 60.229 61.300 -0.357 0.000 1.062 23 I CB 1.969 39.838 38.000 -0.218 0.000 1.238 23 I HN 0.738 nan 8.210 nan 0.000 0.426 24 A N 6.053 128.702 122.820 -0.286 0.000 2.386 24 A HA 0.935 5.257 4.320 0.003 0.000 0.311 24 A C -0.903 176.538 177.584 -0.239 0.000 1.068 24 A CA -0.590 51.225 52.037 -0.369 0.000 0.743 24 A CB 1.895 20.781 19.000 -0.191 0.000 1.258 24 A HN 0.634 nan 8.150 nan 0.000 0.429 25 V N -0.843 118.906 119.914 -0.275 0.000 2.971 25 V HA 0.978 5.100 4.120 0.003 0.000 0.309 25 V C -0.047 175.967 176.094 -0.132 0.000 1.130 25 V CA -0.063 62.130 62.300 -0.179 0.000 0.964 25 V CB 1.449 33.208 31.823 -0.108 0.000 1.029 25 V HN 1.596 nan 8.190 nan 0.000 0.427 26 G N 1.767 110.350 108.800 -0.362 0.000 2.495 26 G HA2 0.744 4.705 3.960 0.003 0.000 0.318 26 G HA3 0.744 4.705 3.960 0.003 0.000 0.318 26 G C -2.033 172.669 174.900 -0.330 0.000 1.257 26 G CA -0.721 44.026 45.100 -0.589 0.000 0.962 26 G HN 0.721 nan 8.290 nan 0.000 0.483 27 Y N -0.138 120.240 120.300 0.129 0.000 2.545 27 Y HA 0.556 5.108 4.550 0.004 0.000 0.348 27 Y C -0.243 175.909 175.900 0.420 0.000 1.002 27 Y CA -0.799 57.536 58.100 0.392 0.000 1.039 27 Y CB 2.980 41.621 38.460 0.302 0.000 1.271 27 Y HN 0.383 nan 8.280 nan 0.000 0.467 28 V N 3.809 124.039 119.914 0.526 0.000 2.407 28 V HA 0.319 4.440 4.120 0.003 0.000 0.291 28 V C -0.353 175.937 176.094 0.328 0.000 1.018 28 V CA -0.828 61.636 62.300 0.273 0.000 0.842 28 V CB 0.879 32.734 31.823 0.055 0.000 0.996 28 V HN 0.985 nan 8.190 nan 0.000 0.426 29 D N 3.227 123.789 120.400 0.269 0.000 3.685 29 D HA -0.225 4.417 4.640 0.003 0.000 0.152 29 D C 0.437 176.908 176.300 0.285 0.000 0.966 29 D CA 1.665 55.807 54.000 0.237 0.000 1.085 29 D CB -0.270 40.699 40.800 0.282 0.000 0.521 29 D HN 0.688 nan 8.370 nan 0.000 0.543 30 D N 0.722 121.320 120.400 0.330 0.000 2.395 30 D HA 0.142 4.783 4.640 0.003 0.000 0.226 30 D C -0.262 176.464 176.300 0.710 0.000 1.146 30 D CA 0.466 54.705 54.000 0.400 0.000 0.830 30 D CB 0.191 41.093 40.800 0.169 0.000 0.958 30 D HN 0.046 nan 8.370 nan 0.000 0.501 31 T N 0.920 115.880 114.554 0.676 0.000 2.791 31 T HA 0.166 4.517 4.350 0.003 0.000 0.288 31 T C 0.018 174.934 174.700 0.361 0.000 0.999 31 T CA -0.554 61.859 62.100 0.523 0.000 0.952 31 T CB 2.477 71.615 68.868 0.449 0.000 0.938 31 T HN -0.038 nan 8.240 nan 0.000 0.444 32 Q N 2.371 122.127 119.800 -0.074 0.000 2.352 32 Q HA 0.288 4.630 4.340 0.003 0.000 0.260 32 Q C -0.169 175.757 176.000 -0.125 0.000 0.976 32 Q CA -0.082 55.369 55.803 -0.586 0.000 0.881 32 Q CB 0.354 28.591 28.738 -0.835 0.000 1.235 32 Q HN 0.819 nan 8.270 nan 0.000 0.419 33 F N 1.947 121.695 119.950 -0.337 0.000 2.834 33 F HA 0.320 4.848 4.527 0.002 0.000 0.332 33 F C -0.538 175.098 175.800 -0.274 0.000 1.056 33 F CA -0.345 57.410 58.000 -0.408 0.000 1.178 33 F CB 0.268 38.889 39.000 -0.632 0.000 1.037 33 F HN 0.201 nan 8.300 nan 0.000 0.580 34 V N 0.318 119.787 119.914 -0.742 0.000 3.188 34 V HA 0.922 5.044 4.120 0.003 0.000 0.305 34 V C -1.100 174.817 176.094 -0.297 0.000 1.232 34 V CA -1.147 60.912 62.300 -0.403 0.000 1.043 34 V CB 2.005 33.616 31.823 -0.354 0.000 1.068 34 V HN 0.612 nan 8.190 nan 0.000 0.439 35 R N 1.185 121.618 120.500 -0.111 0.000 2.716 35 R HA 0.870 5.211 4.340 0.003 0.000 0.271 35 R C -1.987 174.363 176.300 0.083 0.000 1.028 35 R CA -0.593 55.465 56.100 -0.071 0.000 0.883 35 R CB 1.599 31.826 30.300 -0.122 0.000 1.250 35 R HN 1.255 nan 8.270 nan 0.000 0.465 36 F N 1.024 120.929 119.950 -0.076 0.000 2.596 36 F HA 0.543 5.071 4.527 0.002 0.000 0.311 36 F C -1.879 173.910 175.800 -0.018 0.000 1.116 36 F CA -0.760 57.235 58.000 -0.009 0.000 0.957 36 F CB 2.561 41.600 39.000 0.066 0.000 1.250 36 F HN 0.725 nan 8.300 nan 0.000 0.444 37 D N 2.692 122.534 120.400 -0.930 0.000 2.575 37 D HA 0.199 4.841 4.640 0.003 0.000 0.250 37 D C 0.586 176.350 176.300 -0.893 0.000 1.279 37 D CA 0.165 53.768 54.000 -0.661 0.000 0.925 37 D CB 1.996 42.590 40.800 -0.345 0.000 1.261 37 D HN 0.548 nan 8.370 nan 0.000 0.567 38 S N 2.626 117.968 115.700 -0.597 0.000 2.420 38 S HA -0.213 4.259 4.470 0.003 0.000 0.237 38 S C 1.111 175.629 174.600 -0.137 0.000 1.023 38 S CA 1.054 59.120 58.200 -0.224 0.000 0.991 38 S CB 0.028 63.339 63.200 0.184 0.000 0.792 38 S HN 0.407 nan 8.310 nan 0.000 0.488 39 D N 2.142 122.458 120.400 -0.140 0.000 2.323 39 D HA 0.367 5.009 4.640 0.003 0.000 0.209 39 D C 0.911 177.149 176.300 -0.103 0.000 0.973 39 D CA 0.774 54.723 54.000 -0.086 0.000 0.874 39 D CB -0.269 40.491 40.800 -0.066 0.000 0.930 39 D HN 0.629 nan 8.370 nan 0.000 0.521 40 A N 0.259 122.979 122.820 -0.167 0.000 2.386 40 A HA 0.492 4.814 4.320 0.003 0.000 0.248 40 A C 1.564 179.093 177.584 -0.092 0.000 1.082 40 A CA 0.345 52.299 52.037 -0.138 0.000 0.789 40 A CB 0.626 19.517 19.000 -0.180 0.000 1.025 40 A HN 0.126 nan 8.150 nan 0.000 0.490 41 A N 1.229 124.011 122.820 -0.063 0.000 1.933 41 A HA -0.092 4.229 4.320 0.003 0.000 0.218 41 A C 2.463 180.037 177.584 -0.017 0.000 1.175 41 A CA 2.471 54.487 52.037 -0.034 0.000 0.628 41 A CB -1.122 17.858 19.000 -0.032 0.000 0.814 41 A HN 1.717 nan 8.150 nan 0.000 0.444 42 S N -2.107 113.580 115.700 -0.022 0.000 2.383 42 S HA -0.186 4.285 4.470 0.003 0.000 0.227 42 S C 0.986 175.623 174.600 0.062 0.000 1.026 42 S CA 1.358 59.562 58.200 0.007 0.000 0.981 42 S CB -0.290 62.904 63.200 -0.010 0.000 0.818 42 S HN 0.550 nan 8.310 nan 0.000 0.472 43 Q N 0.133 119.989 119.800 0.092 0.000 2.494 43 Q HA -0.125 4.216 4.340 0.003 0.000 0.272 43 Q C -0.428 175.798 176.000 0.377 0.000 1.145 43 Q CA 1.024 56.983 55.803 0.260 0.000 0.943 43 Q CB -1.678 27.172 28.738 0.186 0.000 1.338 43 Q HN 0.776 nan 8.270 nan 0.000 0.492 44 R N -0.806 119.886 120.500 0.321 0.000 2.867 44 R HA 0.631 4.973 4.340 0.003 0.000 0.268 44 R C 0.015 176.533 176.300 0.363 0.000 1.014 44 R CA -1.258 55.007 56.100 0.275 0.000 0.946 44 R CB 0.813 31.194 30.300 0.136 0.000 1.208 44 R HN 0.063 nan 8.270 nan 0.000 0.477 45 M N 1.734 121.513 119.600 0.299 0.000 2.228 45 M HA 0.117 4.599 4.480 0.003 0.000 0.351 45 M C -0.859 175.587 176.300 0.244 0.000 1.233 45 M CA 0.890 56.388 55.300 0.331 0.000 1.129 45 M CB 0.536 33.334 32.600 0.329 0.000 1.604 45 M HN 0.395 nan 8.290 nan 0.000 0.457 46 E N 6.148 126.425 120.200 0.128 0.000 2.227 46 E HA 0.542 4.894 4.350 0.003 0.000 0.268 46 E C -2.578 173.966 176.600 -0.093 0.000 0.907 46 E CA -2.138 54.189 56.400 -0.123 0.000 0.786 46 E CB 1.237 30.866 29.700 -0.118 0.000 1.191 46 E HN 0.479 nan 8.360 nan 0.000 0.411 47 P HA 0.175 nan 4.420 nan 0.000 0.279 47 P C -0.302 176.918 177.300 -0.133 0.000 1.239 47 P CA -0.399 62.656 63.100 -0.076 0.000 0.789 47 P CB 1.066 32.662 31.700 -0.172 0.000 0.933 48 R N 0.719 121.129 120.500 -0.151 0.000 2.549 48 R HA 0.511 4.853 4.340 0.003 0.000 0.399 48 R C -0.160 176.018 176.300 -0.202 0.000 0.964 48 R CA -0.282 55.711 56.100 -0.178 0.000 1.173 48 R CB 0.787 30.966 30.300 -0.200 0.000 1.535 48 R HN 0.584 nan 8.270 nan 0.000 0.551 49 A N 1.253 123.899 122.820 -0.290 0.000 2.520 49 A HA 0.578 4.900 4.320 0.003 0.000 0.298 49 A C -2.146 175.175 177.584 -0.438 0.000 1.051 49 A CA -1.131 50.653 52.037 -0.423 0.000 0.690 49 A CB 1.968 20.475 19.000 -0.822 0.000 1.281 49 A HN -0.178 nan 8.150 nan 0.000 0.402 50 P HA -0.153 nan 4.420 nan 0.000 0.215 50 P C 1.358 178.633 177.300 -0.041 0.000 1.153 50 P CA 1.642 64.689 63.100 -0.087 0.000 0.853 50 P CB -0.199 31.520 31.700 0.032 0.000 0.788 51 W N -0.247 121.076 121.300 0.038 0.000 2.468 51 W HA -0.003 4.658 4.660 0.002 0.000 0.262 51 W C 1.448 178.001 176.519 0.057 0.000 1.241 51 W CA -0.103 57.264 57.345 0.037 0.000 1.232 51 W CB -1.537 27.928 29.460 0.010 0.000 1.124 51 W HN -0.100 nan 8.180 nan 0.000 0.597 52 I N 1.604 122.013 120.570 -0.267 0.000 3.427 52 I HA -0.047 4.125 4.170 0.003 0.000 0.288 52 I C 2.141 178.363 176.117 0.175 0.000 1.249 52 I CA 0.833 62.066 61.300 -0.112 0.000 1.421 52 I CB -0.285 37.538 38.000 -0.295 0.000 1.086 52 I HN -0.131 nan 8.210 nan 0.000 0.448 53 E N -0.063 120.217 120.200 0.133 0.000 2.333 53 E HA -0.245 4.107 4.350 0.003 0.000 0.198 53 E C 1.765 178.505 176.600 0.233 0.000 1.007 53 E CA 0.695 57.214 56.400 0.198 0.000 0.845 53 E CB -0.124 29.607 29.700 0.050 0.000 0.766 53 E HN 0.653 nan 8.360 nan 0.000 0.507 54 Q N 0.809 120.720 119.800 0.185 0.000 2.167 54 Q HA -0.081 4.261 4.340 0.003 0.000 0.202 54 Q C 0.384 176.491 176.000 0.178 0.000 0.970 54 Q CA 0.547 56.447 55.803 0.161 0.000 0.855 54 Q CB 0.092 28.914 28.738 0.141 0.000 0.911 54 Q HN 0.165 nan 8.270 nan 0.000 0.438 55 E N 1.075 121.367 120.200 0.153 0.000 2.502 55 E HA 0.005 4.357 4.350 0.003 0.000 0.261 55 E C 0.289 177.054 176.600 0.275 0.000 0.974 55 E CA 0.453 56.875 56.400 0.036 0.000 0.936 55 E CB 0.258 29.606 29.700 -0.588 0.000 0.926 55 E HN 0.253 nan 8.360 nan 0.000 0.459 56 G N 3.038 111.975 108.800 0.227 0.000 2.588 56 G HA2 0.171 4.133 3.960 0.003 0.000 0.278 56 G HA3 0.171 4.133 3.960 0.003 0.000 0.278 56 G C -1.575 173.556 174.900 0.386 0.000 1.307 56 G CA -0.921 44.348 45.100 0.283 0.000 1.016 56 G HN 0.301 nan 8.290 nan 0.000 0.503 57 P HA -0.096 nan 4.420 nan 0.000 0.216 57 P C 1.498 178.949 177.300 0.252 0.000 1.150 57 P CA 1.663 64.943 63.100 0.300 0.000 0.837 57 P CB 0.163 31.977 31.700 0.190 0.000 0.786 58 E N -1.290 119.030 120.200 0.201 0.000 2.106 58 E HA -0.237 4.114 4.350 0.003 0.000 0.192 58 E C 1.997 178.672 176.600 0.124 0.000 0.984 58 E CA 1.192 57.682 56.400 0.149 0.000 0.806 58 E CB -1.850 27.935 29.700 0.141 0.000 0.750 58 E HN 0.321 nan 8.360 nan 0.000 0.458 59 Y N 0.245 120.549 120.300 0.007 0.000 2.089 59 Y HA -0.173 4.378 4.550 0.002 0.000 0.282 59 Y C 1.712 177.468 175.900 -0.239 0.000 1.139 59 Y CA 1.797 59.798 58.100 -0.165 0.000 1.123 59 Y CB -0.481 37.802 38.460 -0.296 0.000 0.980 59 Y HN 0.042 nan 8.280 nan 0.000 0.493 60 W N 0.931 122.333 121.300 0.170 0.000 2.363 60 W HA -0.175 4.487 4.660 0.002 0.000 0.296 60 W C 2.119 178.612 176.519 -0.042 0.000 1.212 60 W CA 1.138 58.511 57.345 0.047 0.000 1.260 60 W CB -0.365 29.178 29.460 0.139 0.000 1.131 60 W HN 0.095 nan 8.180 nan 0.000 0.530 61 D N -0.631 119.874 120.400 0.175 0.000 2.144 61 D HA -0.105 4.536 4.640 0.003 0.000 0.200 61 D C 2.382 178.677 176.300 -0.009 0.000 0.978 61 D CA 1.742 55.795 54.000 0.088 0.000 0.833 61 D CB -1.069 39.780 40.800 0.083 0.000 0.961 61 D HN 0.227 nan 8.370 nan 0.000 0.470 62 G N 0.980 109.732 108.800 -0.079 0.000 2.402 62 G HA2 -0.216 3.746 3.960 0.003 0.000 0.216 62 G HA3 -0.216 3.746 3.960 0.003 0.000 0.216 62 G C 1.536 176.305 174.900 -0.218 0.000 1.162 62 G CA 0.395 45.409 45.100 -0.144 0.000 0.777 62 G HN 0.122 nan 8.290 nan 0.000 0.539 63 E N 0.530 120.520 120.200 -0.350 0.000 2.106 63 E HA -0.073 4.278 4.350 0.003 0.000 0.192 63 E C 2.743 179.232 176.600 -0.185 0.000 0.984 63 E CA 1.165 57.354 56.400 -0.351 0.000 0.806 63 E CB -0.742 28.641 29.700 -0.528 0.000 0.750 63 E HN 0.314 nan 8.360 nan 0.000 0.458 64 T N 1.091 115.593 114.554 -0.087 0.000 2.708 64 T HA -0.110 4.242 4.350 0.003 0.000 0.266 64 T C 1.985 176.612 174.700 -0.123 0.000 1.037 64 T CA 1.076 63.139 62.100 -0.062 0.000 1.146 64 T CB -0.059 68.834 68.868 0.041 0.000 0.865 64 T HN 0.119 nan 8.240 nan 0.000 0.435 65 R N 0.802 121.250 120.500 -0.088 0.000 2.073 65 R HA -0.017 4.325 4.340 0.003 0.000 0.234 65 R C 2.582 178.825 176.300 -0.095 0.000 1.134 65 R CA 1.270 57.322 56.100 -0.080 0.000 0.952 65 R CB -0.108 30.158 30.300 -0.056 0.000 0.850 65 R HN 0.351 nan 8.270 nan 0.000 0.433 66 K N -0.064 120.275 120.400 -0.102 0.000 2.097 66 K HA -0.100 4.221 4.320 0.003 0.000 0.206 66 K C 2.016 178.605 176.600 -0.018 0.000 1.049 66 K CA 1.063 57.321 56.287 -0.049 0.000 0.933 66 K CB -0.168 32.285 32.500 -0.079 0.000 0.717 66 K HN 0.035 nan 8.250 nan 0.000 0.442 67 V N 1.516 121.313 119.914 -0.194 0.000 2.548 67 V HA -0.194 3.927 4.120 0.003 0.000 0.249 67 V C 1.709 177.608 176.094 -0.323 0.000 1.055 67 V CA 1.654 63.785 62.300 -0.282 0.000 1.065 67 V CB -0.130 31.448 31.823 -0.408 0.000 0.681 67 V HN 0.227 nan 8.190 nan 0.000 0.462 68 K N -0.019 120.171 120.400 -0.349 0.000 2.148 68 K HA -0.019 4.302 4.320 0.003 0.000 0.204 68 K C 2.184 178.686 176.600 -0.164 0.000 1.050 68 K CA 1.289 57.408 56.287 -0.279 0.000 0.942 68 K CB -0.325 32.073 32.500 -0.170 0.000 0.724 68 K HN 0.541 nan 8.250 nan 0.000 0.446 69 A N 0.674 123.436 122.820 -0.097 0.000 1.930 69 A HA -0.167 4.155 4.320 0.003 0.000 0.217 69 A C 1.618 179.149 177.584 -0.089 0.000 1.175 69 A CA 1.404 53.393 52.037 -0.080 0.000 0.627 69 A CB -0.622 18.341 19.000 -0.062 0.000 0.815 69 A HN 0.245 nan 8.150 nan 0.000 0.443 70 H N -0.730 118.226 119.070 -0.191 0.000 2.353 70 H HA -0.082 4.476 4.556 0.002 0.000 0.300 70 H C 2.626 177.724 175.328 -0.383 0.000 1.090 70 H CA 1.659 57.612 56.048 -0.158 0.000 1.327 70 H CB -0.251 29.511 29.762 -0.001 0.000 1.383 70 H HN 0.480 nan 8.280 nan 0.000 0.508 71 S N -0.307 115.034 115.700 -0.598 0.000 2.359 71 S HA -0.256 4.216 4.470 0.003 0.000 0.224 71 S C 2.194 176.544 174.600 -0.417 0.000 1.035 71 S CA 1.700 59.267 58.200 -1.053 0.000 1.018 71 S CB -0.120 62.738 63.200 -0.570 0.000 0.876 71 S HN 0.383 nan 8.310 nan 0.000 0.448 72 Q N 0.572 120.234 119.800 -0.229 0.000 2.079 72 Q HA -0.040 4.301 4.340 0.003 0.000 0.200 72 Q C 2.098 178.028 176.000 -0.116 0.000 0.974 72 Q CA 2.296 58.022 55.803 -0.128 0.000 0.840 72 Q CB -1.047 27.632 28.738 -0.098 0.000 0.898 72 Q HN 0.531 nan 8.270 nan 0.000 0.430 73 T N 0.185 114.650 114.554 -0.149 0.000 2.746 73 T HA -0.142 4.209 4.350 0.003 0.000 0.267 73 T C 1.389 175.995 174.700 -0.158 0.000 1.039 73 T CA 1.421 63.422 62.100 -0.166 0.000 1.142 73 T CB -0.345 68.379 68.868 -0.240 0.000 0.866 73 T HN 0.427 nan 8.240 nan 0.000 0.444 74 H N 0.525 119.546 119.070 -0.080 0.000 2.423 74 H HA 0.083 4.640 4.556 0.002 0.000 0.297 74 H C 2.587 177.933 175.328 0.030 0.000 1.075 74 H CA 1.034 57.099 56.048 0.030 0.000 1.342 74 H CB -0.023 29.797 29.762 0.095 0.000 1.395 74 H HN 0.260 nan 8.280 nan 0.000 0.530 75 R N 0.892 121.431 120.500 0.065 0.000 2.081 75 R HA -0.097 4.245 4.340 0.003 0.000 0.235 75 R C 2.138 178.455 176.300 0.028 0.000 1.131 75 R CA 1.252 57.384 56.100 0.054 0.000 0.960 75 R CB -0.110 30.198 30.300 0.013 0.000 0.856 75 R HN 0.035 nan 8.270 nan 0.000 0.436 76 V N 1.618 121.526 119.914 -0.010 0.000 2.307 76 V HA -0.220 3.902 4.120 0.003 0.000 0.245 76 V C 1.703 177.770 176.094 -0.046 0.000 1.045 76 V CA 2.056 64.335 62.300 -0.035 0.000 1.024 76 V CB -0.545 31.246 31.823 -0.054 0.000 0.651 76 V HN 0.342 nan 8.190 nan 0.000 0.449 77 D N 0.270 120.653 120.400 -0.028 0.000 2.133 77 D HA -0.175 4.466 4.640 0.003 0.000 0.195 77 D C 2.123 178.397 176.300 -0.043 0.000 0.997 77 D CA 1.248 55.230 54.000 -0.031 0.000 0.840 77 D CB -0.367 40.477 40.800 0.074 0.000 0.947 77 D HN 0.339 nan 8.370 nan 0.000 0.452 78 L N 0.315 121.563 121.223 0.042 0.000 2.013 78 L HA -0.159 4.182 4.340 0.003 0.000 0.212 78 L C 2.571 179.427 176.870 -0.023 0.000 1.073 78 L CA 1.648 56.526 54.840 0.063 0.000 0.753 78 L CB -0.774 41.360 42.059 0.125 0.000 0.890 78 L HN 0.126 nan 8.230 nan 0.000 0.432 79 G N -1.234 107.539 108.800 -0.045 0.000 2.402 79 G HA2 -0.208 3.753 3.960 0.003 0.000 0.216 79 G HA3 -0.208 3.753 3.960 0.003 0.000 0.216 79 G C 1.562 176.353 174.900 -0.181 0.000 1.162 79 G CA 1.144 46.196 45.100 -0.080 0.000 0.777 79 G HN 0.295 nan 8.290 nan 0.000 0.539 80 T N 1.528 115.927 114.554 -0.258 0.000 2.708 80 T HA -0.073 4.279 4.350 0.003 0.000 0.266 80 T C 2.427 176.674 174.700 -0.754 0.000 1.037 80 T CA 1.066 62.868 62.100 -0.497 0.000 1.146 80 T CB -0.241 68.338 68.868 -0.481 0.000 0.865 80 T HN 0.145 nan 8.240 nan 0.000 0.435 81 L N 0.334 121.226 121.223 -0.552 0.000 2.141 81 L HA 0.004 4.345 4.340 0.003 0.000 0.209 81 L C 2.783 179.519 176.870 -0.223 0.000 1.094 81 L CA 1.106 55.646 54.840 -0.501 0.000 0.763 81 L CB -0.430 41.128 42.059 -0.835 0.000 0.908 81 L HN 0.116 nan 8.230 nan 0.000 0.437 82 R N 0.118 120.507 120.500 -0.185 0.000 2.120 82 R HA -0.130 4.212 4.340 0.003 0.000 0.234 82 R C 2.232 178.510 176.300 -0.036 0.000 1.123 82 R CA 1.308 57.365 56.100 -0.072 0.000 0.975 82 R CB -0.357 29.903 30.300 -0.066 0.000 0.866 82 R HN 0.399 nan 8.270 nan 0.000 0.446 83 G N -0.560 108.155 108.800 -0.142 0.000 2.394 83 G HA2 -0.239 3.723 3.960 0.003 0.000 0.214 83 G HA3 -0.239 3.723 3.960 0.003 0.000 0.214 83 G C 0.824 175.717 174.900 -0.011 0.000 1.176 83 G CA 0.384 45.419 45.100 -0.109 0.000 0.786 83 G HN 0.283 nan 8.290 nan 0.000 0.533 84 Y N -0.337 119.892 120.300 -0.120 0.000 2.333 84 Y HA -0.008 4.543 4.550 0.002 0.000 0.290 84 Y C 1.901 177.594 175.900 -0.345 0.000 1.144 84 Y CA 0.075 58.023 58.100 -0.253 0.000 1.228 84 Y CB -0.557 37.682 38.460 -0.367 0.000 0.985 84 Y HN 0.327 nan 8.280 nan 0.000 0.542 85 Y N -0.707 119.667 120.300 0.123 0.000 2.467 85 Y HA 0.193 4.746 4.550 0.004 0.000 0.250 85 Y C 0.491 176.428 175.900 0.063 0.000 1.155 85 Y CA -0.674 57.487 58.100 0.102 0.000 1.249 85 Y CB -0.221 38.322 38.460 0.138 0.000 1.146 85 Y HN 0.027 nan 8.280 nan 0.000 0.524 86 N N 2.234 121.018 118.700 0.139 0.000 2.705 86 N HA -0.228 4.514 4.740 0.003 0.000 0.255 86 N C -0.747 174.822 175.510 0.098 0.000 1.008 86 N CA 0.798 53.901 53.050 0.088 0.000 0.742 86 N CB -0.894 37.633 38.487 0.067 0.000 0.906 86 N HN 0.567 nan 8.380 nan 0.000 0.541 87 Q N -0.060 119.797 119.800 0.094 0.000 2.205 87 Q HA 0.471 4.813 4.340 0.003 0.000 0.249 87 Q C 0.544 176.588 176.000 0.074 0.000 0.948 87 Q CA -0.685 55.170 55.803 0.087 0.000 0.895 87 Q CB 1.261 30.019 28.738 0.033 0.000 1.249 87 Q HN 0.394 nan 8.270 nan 0.000 0.458 88 S N 0.033 115.792 115.700 0.098 0.000 2.632 88 S HA 0.120 4.591 4.470 0.003 0.000 0.267 88 S C 0.410 175.072 174.600 0.103 0.000 1.276 88 S CA -0.610 57.639 58.200 0.082 0.000 0.998 88 S CB 0.869 64.113 63.200 0.073 0.000 0.953 88 S HN 0.664 nan 8.310 nan 0.000 0.547 89 E N 0.507 120.753 120.200 0.076 0.000 2.511 89 E HA 0.050 4.401 4.350 0.003 0.000 0.196 89 E C 1.880 178.530 176.600 0.083 0.000 1.066 89 E CA 0.510 56.958 56.400 0.081 0.000 0.871 89 E CB -0.268 29.463 29.700 0.052 0.000 0.863 89 E HN 0.766 nan 8.360 nan 0.000 0.520 90 A N 1.468 124.333 122.820 0.076 0.000 1.968 90 A HA 0.051 4.372 4.320 0.003 0.000 0.217 90 A C 1.486 179.098 177.584 0.046 0.000 1.169 90 A CA 1.037 53.106 52.037 0.054 0.000 0.638 90 A CB -0.248 18.777 19.000 0.043 0.000 0.812 90 A HN 0.240 nan 8.150 nan 0.000 0.446 91 G N -0.767 108.077 108.800 0.074 0.000 2.412 91 G HA2 0.435 4.396 3.960 0.003 0.000 0.318 91 G HA3 0.435 4.396 3.960 0.003 0.000 0.318 91 G C -0.173 174.686 174.900 -0.069 0.000 1.146 91 G CA 0.359 45.445 45.100 -0.024 0.000 0.882 91 G HN 0.297 nan 8.290 nan 0.000 0.501 92 S N 0.230 115.810 115.700 -0.200 0.000 2.537 92 S HA 0.492 4.963 4.470 0.003 0.000 0.275 92 S C -0.358 173.993 174.600 -0.414 0.000 1.272 92 S CA -0.682 57.424 58.200 -0.156 0.000 1.050 92 S CB 0.268 63.409 63.200 -0.098 0.000 0.961 92 S HN 0.581 nan 8.310 nan 0.000 0.496 93 H N 1.669 120.739 119.070 -0.000 0.000 2.894 93 H HA 0.471 5.028 4.556 0.002 0.000 0.368 93 H C -0.709 174.607 175.328 -0.020 0.000 1.181 93 H CA -0.640 55.373 56.048 -0.058 0.000 1.146 93 H CB 2.007 31.769 29.762 -0.000 0.000 1.839 93 H HN 0.564 nan 8.280 nan 0.000 0.557 94 T N 1.717 116.279 114.554 0.013 0.000 2.841 94 T HA 0.395 4.747 4.350 0.003 0.000 0.283 94 T C -0.254 174.515 174.700 0.115 0.000 1.000 94 T CA -0.634 61.493 62.100 0.045 0.000 0.977 94 T CB 1.772 70.626 68.868 -0.023 0.000 0.979 94 T HN 0.164 nan 8.240 nan 0.000 0.446 95 V N 3.251 123.262 119.914 0.160 0.000 2.604 95 V HA 0.536 4.658 4.120 0.003 0.000 0.305 95 V C -0.566 175.529 176.094 0.002 0.000 1.043 95 V CA -0.744 61.639 62.300 0.138 0.000 0.888 95 V CB 1.965 33.914 31.823 0.211 0.000 0.995 95 V HN 0.841 nan 8.190 nan 0.000 0.429 96 Q N 3.321 123.074 119.800 -0.080 0.000 2.372 96 Q HA 0.666 5.008 4.340 0.003 0.000 0.273 96 Q C -0.923 175.031 176.000 -0.077 0.000 1.078 96 Q CA -0.729 55.051 55.803 -0.037 0.000 0.806 96 Q CB 3.289 32.050 28.738 0.038 0.000 1.332 96 Q HN 0.638 nan 8.270 nan 0.000 0.435 97 R N 2.527 123.070 120.500 0.072 0.000 2.673 97 R HA 0.622 4.964 4.340 0.003 0.000 0.281 97 R C -1.763 174.684 176.300 0.244 0.000 0.991 97 R CA -0.603 55.593 56.100 0.161 0.000 0.896 97 R CB 1.739 32.196 30.300 0.262 0.000 1.201 97 R HN 0.617 nan 8.270 nan 0.000 0.457 98 M N 5.030 124.702 119.600 0.120 0.000 2.324 98 M HA 0.359 4.840 4.480 0.003 0.000 0.288 98 M C -2.156 174.179 176.300 0.058 0.000 1.097 98 M CA -0.623 54.642 55.300 -0.057 0.000 0.928 98 M CB 1.843 34.350 32.600 -0.155 0.000 1.648 98 M HN 0.699 nan 8.290 nan 0.000 0.460 99 Y N 1.499 121.864 120.300 0.108 0.000 2.609 99 Y HA 0.935 5.486 4.550 0.003 0.000 0.336 99 Y C -0.554 175.542 175.900 0.327 0.000 1.129 99 Y CA -0.550 57.711 58.100 0.268 0.000 1.040 99 Y CB 1.041 39.739 38.460 0.396 0.000 1.310 99 Y HN 0.970 nan 8.280 nan 0.000 0.460 100 G N -0.586 108.644 108.800 0.716 0.000 2.317 100 G HA2 0.502 4.463 3.960 0.003 0.000 0.293 100 G HA3 0.502 4.463 3.960 0.003 0.000 0.293 100 G C -1.649 173.589 174.900 0.562 0.000 1.287 100 G CA -0.394 45.063 45.100 0.595 0.000 0.850 100 G HN 1.688 nan 8.290 nan 0.000 0.515 101 c N -0.954 117.908 118.600 0.437 0.000 2.994 101 c HA 0.896 5.467 4.570 0.003 0.000 0.305 101 c C -1.466 172.789 174.090 0.276 0.000 1.251 101 c CA -1.215 55.349 56.329 0.392 0.000 1.478 101 c CB 1.711 44.441 42.510 0.367 0.000 1.922 101 c HN 0.724 nan 8.230 nan 0.000 0.472 102 D N 1.174 121.678 120.400 0.174 0.000 2.350 102 D HA 0.675 5.317 4.640 0.003 0.000 0.245 102 D C -0.106 176.177 176.300 -0.028 0.000 1.036 102 D CA -0.071 53.981 54.000 0.087 0.000 0.848 102 D CB 2.153 43.011 40.800 0.097 0.000 1.307 102 D HN 0.927 nan 8.370 nan 0.000 0.469 103 V N -1.336 118.594 119.914 0.027 0.000 3.046 103 V HA 0.977 5.099 4.120 0.003 0.000 0.316 103 V C 0.570 176.710 176.094 0.077 0.000 1.104 103 V CA -0.757 61.570 62.300 0.045 0.000 1.006 103 V CB 1.560 33.439 31.823 0.094 0.000 1.058 103 V HN 0.497 nan 8.190 nan 0.000 0.440 104 G N 0.726 109.589 108.800 0.105 0.000 2.510 104 G HA2 0.413 4.375 3.960 0.003 0.000 0.280 104 G HA3 0.413 4.375 3.960 0.003 0.000 0.280 104 G C 0.785 175.820 174.900 0.224 0.000 1.386 104 G CA 0.149 45.315 45.100 0.109 0.000 1.047 104 G HN 0.943 nan 8.290 nan 0.000 0.527 105 S N 0.401 116.194 115.700 0.155 0.000 2.399 105 S HA -0.134 4.337 4.470 0.003 0.000 0.231 105 S C 1.793 176.484 174.600 0.152 0.000 1.022 105 S CA 1.774 60.078 58.200 0.173 0.000 0.983 105 S CB -0.260 62.979 63.200 0.065 0.000 0.803 105 S HN 0.759 nan 8.310 nan 0.000 0.480 106 D N -1.157 119.311 120.400 0.112 0.000 2.363 106 D HA -0.082 4.560 4.640 0.003 0.000 0.226 106 D C -0.188 176.225 176.300 0.190 0.000 1.020 106 D CA -0.071 53.953 54.000 0.040 0.000 0.892 106 D CB -0.491 40.329 40.800 0.034 0.000 0.900 106 D HN 0.383 nan 8.370 nan 0.000 0.531 107 W N 0.831 122.160 121.300 0.048 0.000 3.456 107 W HA -0.245 4.417 4.660 0.003 0.000 0.314 107 W C 0.043 176.591 176.519 0.050 0.000 1.192 107 W CA 0.010 57.386 57.345 0.053 0.000 0.654 107 W CB -2.495 26.979 29.460 0.022 0.000 2.251 107 W HN 0.322 nan 8.180 nan 0.000 1.360 108 R N 0.037 120.683 120.500 0.243 0.000 2.598 108 R HA 0.579 4.920 4.340 0.003 0.000 0.279 108 R C 0.277 176.683 176.300 0.177 0.000 0.984 108 R CA -1.005 55.208 56.100 0.187 0.000 0.999 108 R CB 0.707 31.091 30.300 0.140 0.000 1.114 108 R HN -0.109 nan 8.270 nan 0.000 0.493 109 F N 2.788 122.771 119.950 0.055 0.000 2.604 109 F HA -0.076 4.453 4.527 0.003 0.000 0.393 109 F C 0.401 176.221 175.800 0.034 0.000 1.043 109 F CA 0.179 58.202 58.000 0.038 0.000 1.227 109 F CB 0.688 39.697 39.000 0.015 0.000 1.016 109 F HN 0.636 nan 8.300 nan 0.000 0.556 110 L N 5.449 126.188 121.223 -0.806 0.000 2.600 110 L HA 0.438 4.779 4.340 0.003 0.000 0.213 110 L C 0.079 176.383 176.870 -0.943 0.000 1.045 110 L CA 0.601 55.075 54.840 -0.611 0.000 0.863 110 L CB -0.109 41.784 42.059 -0.276 0.000 1.189 110 L HN 0.736 nan 8.230 nan 0.000 0.484 111 R N -1.553 118.155 120.500 -1.319 0.000 2.709 111 R HA 0.541 4.882 4.340 0.003 0.000 0.270 111 R C -1.397 174.592 176.300 -0.518 0.000 1.038 111 R CA -0.193 55.375 56.100 -0.887 0.000 0.872 111 R CB 0.963 30.956 30.300 -0.513 0.000 1.259 111 R HN 0.126 nan 8.270 nan 0.000 0.473 112 G N 1.226 109.915 108.800 -0.186 0.000 2.533 112 G HA2 0.725 4.687 3.960 0.003 0.000 0.304 112 G HA3 0.725 4.687 3.960 0.003 0.000 0.304 112 G C -1.950 172.791 174.900 -0.264 0.000 1.263 112 G CA -0.400 44.757 45.100 0.095 0.000 0.964 112 G HN 0.344 nan 8.290 nan 0.000 0.479 113 Y N -0.731 119.740 120.300 0.286 0.000 2.597 113 Y HA 0.630 5.182 4.550 0.003 0.000 0.340 113 Y C -0.496 175.646 175.900 0.404 0.000 1.097 113 Y CA -1.137 57.130 58.100 0.278 0.000 1.037 113 Y CB 2.597 41.187 38.460 0.216 0.000 1.305 113 Y HN 0.664 nan 8.280 nan 0.000 0.463 114 H N 1.944 121.301 119.070 0.478 0.000 3.289 114 H HA 0.316 4.874 4.556 0.003 0.000 0.330 114 H C -1.906 173.738 175.328 0.527 0.000 1.187 114 H CA -0.455 55.899 56.048 0.510 0.000 1.601 114 H CB 1.070 31.099 29.762 0.446 0.000 1.997 114 H HN 0.938 nan 8.280 nan 0.000 0.489 115 Q N 3.605 123.595 119.800 0.317 0.000 2.345 115 Q HA 0.337 4.679 4.340 0.003 0.000 0.268 115 Q C -1.474 174.776 176.000 0.416 0.000 1.054 115 Q CA -1.108 54.939 55.803 0.407 0.000 0.835 115 Q CB 3.338 32.260 28.738 0.307 0.000 1.339 115 Q HN 0.482 nan 8.270 nan 0.000 0.447 116 Y N 0.257 120.791 120.300 0.390 0.000 2.457 116 Y HA 0.674 5.225 4.550 0.002 0.000 0.343 116 Y C -1.581 174.559 175.900 0.400 0.000 0.994 116 Y CA -0.628 57.720 58.100 0.413 0.000 1.031 116 Y CB 1.827 40.621 38.460 0.556 0.000 1.246 116 Y HN 0.746 nan 8.280 nan 0.000 0.449 117 A N 4.300 127.331 122.820 0.351 0.000 2.454 117 A HA 0.705 5.027 4.320 0.003 0.000 0.302 117 A C -2.587 175.200 177.584 0.339 0.000 1.079 117 A CA -0.609 51.654 52.037 0.377 0.000 0.731 117 A CB 1.329 20.467 19.000 0.229 0.000 1.299 117 A HN 0.673 nan 8.150 nan 0.000 0.413 118 Y N 0.941 121.360 120.300 0.198 0.000 2.361 118 Y HA 0.437 4.990 4.550 0.004 0.000 0.337 118 Y C -0.281 175.651 175.900 0.052 0.000 0.965 118 Y CA -1.016 57.132 58.100 0.080 0.000 1.091 118 Y CB 1.319 39.785 38.460 0.009 0.000 1.182 118 Y HN 0.886 nan 8.280 nan 0.000 0.450 119 D N 4.510 124.676 120.400 -0.390 0.000 2.701 119 D HA -0.186 4.455 4.640 0.003 0.000 0.235 119 D C 1.166 177.392 176.300 -0.125 0.000 1.155 119 D CA 2.031 55.830 54.000 -0.336 0.000 0.649 119 D CB -1.080 39.416 40.800 -0.506 0.000 1.050 119 D HN 1.271 nan 8.370 nan 0.000 0.425 120 G N -0.482 108.295 108.800 -0.038 0.000 2.179 120 G HA2 -0.343 3.618 3.960 0.003 0.000 0.260 120 G HA3 -0.343 3.618 3.960 0.003 0.000 0.260 120 G C 0.202 175.133 174.900 0.052 0.000 0.977 120 G CA 0.888 45.992 45.100 0.007 0.000 0.641 120 G HN 0.692 nan 8.290 nan 0.000 0.533 121 K N 0.231 120.685 120.400 0.092 0.000 2.385 121 K HA 0.610 4.931 4.320 0.003 0.000 0.248 121 K C -1.120 175.615 176.600 0.224 0.000 0.955 121 K CA -1.198 55.170 56.287 0.136 0.000 0.816 121 K CB 1.885 34.456 32.500 0.118 0.000 1.250 121 K HN -0.076 nan 8.250 nan 0.000 0.434 122 D N 1.095 121.624 120.400 0.216 0.000 2.548 122 D HA -0.101 4.540 4.640 0.003 0.000 0.231 122 D C -0.145 176.370 176.300 0.358 0.000 1.142 122 D CA 0.661 54.823 54.000 0.271 0.000 0.866 122 D CB 0.363 41.287 40.800 0.207 0.000 1.190 122 D HN 0.623 nan 8.370 nan 0.000 0.469 123 Y N 1.923 122.395 120.300 0.286 0.000 2.817 123 Y HA 0.380 4.930 4.550 0.001 0.000 0.257 123 Y C -0.054 175.950 175.900 0.174 0.000 1.055 123 Y CA -0.035 58.229 58.100 0.274 0.000 1.319 123 Y CB 0.757 39.463 38.460 0.411 0.000 1.481 123 Y HN 0.418 nan 8.280 nan 0.000 0.471 124 I N 0.888 121.600 120.570 0.236 0.000 2.775 124 I HA 0.661 4.833 4.170 0.003 0.000 0.295 124 I C -1.912 174.467 176.117 0.437 0.000 1.287 124 I CA -0.913 60.456 61.300 0.116 0.000 1.029 124 I CB 2.007 39.866 38.000 -0.235 0.000 1.282 124 I HN 0.178 nan 8.210 nan 0.000 0.426 125 A N 6.114 129.223 122.820 0.481 0.000 2.515 125 A HA 0.697 5.018 4.320 0.003 0.000 0.298 125 A C -1.839 176.094 177.584 0.581 0.000 1.059 125 A CA -0.542 51.836 52.037 0.569 0.000 0.698 125 A CB 1.762 20.992 19.000 0.383 0.000 1.289 125 A HN 0.659 nan 8.150 nan 0.000 0.404 126 L N 1.639 123.143 121.223 0.469 0.000 2.331 126 L HA 0.387 4.728 4.340 0.003 0.000 0.278 126 L C 0.435 177.307 176.870 0.003 0.000 1.106 126 L CA 0.220 55.023 54.840 -0.060 0.000 0.824 126 L CB 0.294 42.212 42.059 -0.235 0.000 1.142 126 L HN 0.713 nan 8.230 nan 0.000 0.443 127 K N 3.548 123.894 120.400 -0.089 0.000 2.187 127 K HA 0.072 4.393 4.320 0.003 0.000 0.247 127 K C 0.953 177.523 176.600 -0.050 0.000 1.019 127 K CA -0.163 56.109 56.287 -0.026 0.000 0.893 127 K CB 0.458 32.937 32.500 -0.035 0.000 1.025 127 K HN 0.655 nan 8.250 nan 0.000 0.500 128 E N 1.205 121.389 120.200 -0.027 0.000 2.160 128 E HA -0.224 4.128 4.350 0.003 0.000 0.195 128 E C 1.126 177.697 176.600 -0.049 0.000 0.991 128 E CA 1.595 57.964 56.400 -0.053 0.000 0.810 128 E CB -0.089 29.590 29.700 -0.035 0.000 0.742 128 E HN 0.590 nan 8.360 nan 0.000 0.466 129 D N 0.830 121.202 120.400 -0.046 0.000 2.371 129 D HA -0.139 4.503 4.640 0.003 0.000 0.221 129 D C 0.888 177.147 176.300 -0.067 0.000 0.986 129 D CA 0.259 54.235 54.000 -0.040 0.000 0.899 129 D CB -0.422 40.356 40.800 -0.038 0.000 0.902 129 D HN 0.205 nan 8.370 nan 0.000 0.530 130 L N -1.523 119.635 121.223 -0.109 0.000 4.001 130 L HA -0.305 4.036 4.340 0.003 0.000 0.413 130 L C 0.993 177.741 176.870 -0.204 0.000 1.185 130 L CA 0.580 55.324 54.840 -0.161 0.000 0.963 130 L CB -1.680 40.326 42.059 -0.088 0.000 1.976 130 L HN 0.210 nan 8.230 nan 0.000 0.939 131 R N -1.132 119.244 120.500 -0.206 0.000 2.513 131 R HA 0.217 4.558 4.340 0.003 0.000 0.245 131 R C 0.647 176.818 176.300 -0.215 0.000 0.908 131 R CA 0.769 56.767 56.100 -0.170 0.000 1.023 131 R CB 1.017 31.266 30.300 -0.085 0.000 1.338 131 R HN 0.475 nan 8.270 nan 0.000 0.575 132 S N -0.939 114.584 115.700 -0.296 0.000 2.661 132 S HA 0.586 5.058 4.470 0.003 0.000 0.285 132 S C -1.374 172.992 174.600 -0.390 0.000 1.138 132 S CA -1.001 57.050 58.200 -0.249 0.000 0.855 132 S CB 1.354 64.522 63.200 -0.053 0.000 1.136 132 S HN 0.171 nan 8.310 nan 0.000 0.484 133 W N 0.161 121.502 121.300 0.068 0.000 2.706 133 W HA 0.637 5.297 4.660 0.001 0.000 0.346 133 W C -0.466 176.079 176.519 0.043 0.000 1.071 133 W CA -0.590 56.803 57.345 0.081 0.000 1.206 133 W CB 1.831 31.344 29.460 0.090 0.000 1.413 133 W HN 0.557 nan 8.180 nan 0.000 0.542 134 T N 2.353 117.095 114.554 0.313 0.000 2.809 134 T HA 0.608 4.960 4.350 0.003 0.000 0.296 134 T C -0.371 174.398 174.700 0.115 0.000 1.015 134 T CA -0.462 61.741 62.100 0.171 0.000 0.954 134 T CB 0.650 69.606 68.868 0.147 0.000 0.950 134 T HN 0.492 nan 8.240 nan 0.000 0.450 135 A N 2.263 125.093 122.820 0.017 0.000 2.274 135 A HA 0.734 5.056 4.320 0.003 0.000 0.309 135 A C 1.363 178.896 177.584 -0.086 0.000 1.226 135 A CA -0.570 51.395 52.037 -0.120 0.000 0.853 135 A CB 0.450 19.332 19.000 -0.196 0.000 1.146 135 A HN 0.951 nan 8.150 nan 0.000 0.518 136 A N 2.265 125.026 122.820 -0.098 0.000 2.014 136 A HA 0.264 4.585 4.320 0.003 0.000 0.218 136 A C 0.782 178.363 177.584 -0.006 0.000 1.163 136 A CA 1.774 53.806 52.037 -0.009 0.000 0.652 136 A CB -0.330 18.709 19.000 0.065 0.000 0.808 136 A HN 0.956 nan 8.150 nan 0.000 0.449 137 D N -4.402 115.958 120.400 -0.067 0.000 2.838 137 D HA 0.319 4.961 4.640 0.003 0.000 0.334 137 D C 0.379 176.609 176.300 -0.116 0.000 1.315 137 D CA -0.439 53.542 54.000 -0.032 0.000 0.917 137 D CB -0.381 40.466 40.800 0.079 0.000 1.435 137 D HN -0.130 nan 8.370 nan 0.000 0.517 138 M N 0.723 120.263 119.600 -0.099 0.000 2.065 138 M HA 0.061 4.543 4.480 0.003 0.000 0.259 138 M C 2.266 178.403 176.300 -0.272 0.000 1.069 138 M CA 2.882 58.086 55.300 -0.160 0.000 1.110 138 M CB -1.358 31.168 32.600 -0.124 0.000 1.328 138 M HN 0.590 nan 8.290 nan 0.000 0.405 139 A N 0.167 122.795 122.820 -0.320 0.000 1.908 139 A HA -0.007 4.315 4.320 0.003 0.000 0.218 139 A C 2.462 179.737 177.584 -0.516 0.000 1.181 139 A CA 2.259 54.000 52.037 -0.494 0.000 0.627 139 A CB -1.330 17.266 19.000 -0.673 0.000 0.818 139 A HN 0.542 nan 8.150 nan 0.000 0.445 140 A N -0.863 121.655 122.820 -0.504 0.000 2.070 140 A HA -0.173 4.149 4.320 0.003 0.000 0.220 140 A C 2.016 179.237 177.584 -0.606 0.000 1.159 140 A CA 1.443 52.947 52.037 -0.890 0.000 0.656 140 A CB -0.502 17.844 19.000 -1.090 0.000 0.800 140 A HN 0.698 nan 8.150 nan 0.000 0.453 141 Q N -1.044 118.497 119.800 -0.431 0.000 2.224 141 Q HA -0.114 4.228 4.340 0.003 0.000 0.203 141 Q C 1.926 177.721 176.000 -0.342 0.000 0.970 141 Q CA 1.684 57.293 55.803 -0.322 0.000 0.865 141 Q CB -0.323 28.274 28.738 -0.235 0.000 0.922 141 Q HN 0.649 nan 8.270 nan 0.000 0.445 142 T N 0.313 114.590 114.554 -0.462 0.000 2.777 142 T HA -0.101 4.251 4.350 0.003 0.000 0.266 142 T C 1.922 176.379 174.700 -0.406 0.000 1.040 142 T CA 1.593 63.427 62.100 -0.442 0.000 1.141 142 T CB -0.214 68.233 68.868 -0.702 0.000 0.868 142 T HN 0.307 nan 8.240 nan 0.000 0.444 143 T N 1.655 115.874 114.554 -0.560 0.000 2.746 143 T HA -0.070 4.282 4.350 0.003 0.000 0.267 143 T C 1.960 176.132 174.700 -0.880 0.000 1.039 143 T CA 1.215 62.874 62.100 -0.736 0.000 1.142 143 T CB -0.152 68.225 68.868 -0.818 0.000 0.866 143 T HN 0.393 nan 8.240 nan 0.000 0.444 144 K N 0.406 120.406 120.400 -0.667 0.000 2.032 144 K HA -0.236 4.086 4.320 0.003 0.000 0.209 144 K C 2.320 178.758 176.600 -0.270 0.000 1.048 144 K CA 1.516 57.510 56.287 -0.489 0.000 0.927 144 K CB -0.320 32.021 32.500 -0.264 0.000 0.712 144 K HN 0.478 nan 8.250 nan 0.000 0.441 145 H N 0.791 119.698 119.070 -0.272 0.000 2.352 145 H HA -0.160 4.397 4.556 0.002 0.000 0.299 145 H C 2.051 177.293 175.328 -0.142 0.000 1.097 145 H CA 2.167 58.113 56.048 -0.170 0.000 1.311 145 H CB 0.144 29.807 29.762 -0.165 0.000 1.377 145 H HN 0.205 nan 8.280 nan 0.000 0.504 146 K N -0.220 120.066 120.400 -0.190 0.000 2.057 146 K HA -0.157 4.164 4.320 0.003 0.000 0.207 146 K C 2.159 178.742 176.600 -0.027 0.000 1.049 146 K CA 1.552 57.757 56.287 -0.136 0.000 0.931 146 K CB -0.169 32.289 32.500 -0.070 0.000 0.714 146 K HN 0.232 nan 8.250 nan 0.000 0.440 147 W N 1.763 122.851 121.300 -0.353 0.000 2.467 147 W HA -0.021 4.640 4.660 0.003 0.000 0.275 147 W C 1.717 178.102 176.519 -0.223 0.000 1.239 147 W CA 0.603 57.722 57.345 -0.377 0.000 1.266 147 W CB -0.434 28.566 29.460 -0.765 0.000 1.112 147 W HN 0.264 nan 8.180 nan 0.000 0.576 148 E N -0.147 120.051 120.200 -0.004 0.000 2.072 148 E HA -0.079 4.273 4.350 0.003 0.000 0.190 148 E C 2.338 178.792 176.600 -0.243 0.000 0.982 148 E CA 1.223 57.619 56.400 -0.007 0.000 0.803 148 E CB -0.436 29.265 29.700 0.002 0.000 0.755 148 E HN 0.097 nan 8.360 nan 0.000 0.453 149 A N 1.379 124.000 122.820 -0.333 0.000 1.972 149 A HA -0.036 4.286 4.320 0.003 0.000 0.219 149 A C 2.219 179.518 177.584 -0.474 0.000 1.169 149 A CA 1.519 53.310 52.037 -0.410 0.000 0.635 149 A CB -0.303 18.460 19.000 -0.394 0.000 0.810 149 A HN 0.250 nan 8.150 nan 0.000 0.446 150 A N -1.812 120.820 122.820 -0.313 0.000 2.307 150 A HA 0.285 4.607 4.320 0.003 0.000 0.218 150 A C 0.503 178.011 177.584 -0.127 0.000 1.228 150 A CA 0.233 52.151 52.037 -0.197 0.000 0.857 150 A CB -0.540 18.401 19.000 -0.099 0.000 0.897 150 A HN 0.587 nan 8.150 nan 0.000 0.495 151 H N -1.521 117.554 119.070 0.008 0.000 2.692 151 H HA -0.140 4.418 4.556 0.003 0.000 0.316 151 H C 1.222 176.560 175.328 0.015 0.000 1.176 151 H CA 0.639 56.702 56.048 0.024 0.000 1.142 151 H CB -2.105 27.654 29.762 -0.005 0.000 1.475 151 H HN 0.288 nan 8.280 nan 0.000 0.423 152 V N -0.007 119.956 119.914 0.083 0.000 2.343 152 V HA -0.273 3.848 4.120 0.003 0.000 0.247 152 V C 2.656 178.806 176.094 0.094 0.000 1.051 152 V CA 2.118 64.418 62.300 -0.001 0.000 1.036 152 V CB -0.626 31.070 31.823 -0.212 0.000 0.654 152 V HN 0.722 nan 8.190 nan 0.000 0.451 153 A N -0.019 122.947 122.820 0.245 0.000 1.883 153 A HA -0.276 4.045 4.320 0.003 0.000 0.217 153 A C 2.106 179.672 177.584 -0.029 0.000 1.186 153 A CA 2.154 54.210 52.037 0.032 0.000 0.624 153 A CB -0.545 18.390 19.000 -0.109 0.000 0.822 153 A HN 0.567 nan 8.150 nan 0.000 0.444 154 E N -0.575 119.634 120.200 0.015 0.000 2.058 154 E HA -0.208 4.143 4.350 0.003 0.000 0.194 154 E C 2.312 178.896 176.600 -0.027 0.000 0.997 154 E CA 1.454 57.847 56.400 -0.013 0.000 0.801 154 E CB -0.189 29.513 29.700 0.003 0.000 0.746 154 E HN 0.541 nan 8.360 nan 0.000 0.450 155 Q N -0.009 119.778 119.800 -0.021 0.000 2.046 155 Q HA -0.111 4.230 4.340 0.003 0.000 0.200 155 Q C 2.245 178.223 176.000 -0.037 0.000 0.975 155 Q CA 0.893 56.675 55.803 -0.037 0.000 0.836 155 Q CB -0.355 28.349 28.738 -0.057 0.000 0.896 155 Q HN 0.277 nan 8.270 nan 0.000 0.428 156 L N 1.161 122.347 121.223 -0.061 0.000 2.046 156 L HA -0.155 4.187 4.340 0.003 0.000 0.208 156 L C 2.510 179.389 176.870 0.016 0.000 1.077 156 L CA 1.909 56.718 54.840 -0.051 0.000 0.747 156 L CB -0.622 41.370 42.059 -0.112 0.000 0.896 156 L HN 0.134 nan 8.230 nan 0.000 0.432 157 R N -0.531 119.945 120.500 -0.041 0.000 2.091 157 R HA -0.193 4.148 4.340 0.003 0.000 0.238 157 R C 2.125 178.373 176.300 -0.086 0.000 1.136 157 R CA 1.516 57.574 56.100 -0.072 0.000 0.959 157 R CB -0.410 29.829 30.300 -0.101 0.000 0.856 157 R HN 0.508 nan 8.270 nan 0.000 0.437 158 A N 0.047 122.837 122.820 -0.050 0.000 1.933 158 A HA -0.225 4.096 4.320 0.003 0.000 0.218 158 A C 1.997 179.575 177.584 -0.009 0.000 1.175 158 A CA 1.406 53.414 52.037 -0.048 0.000 0.628 158 A CB -0.821 18.167 19.000 -0.020 0.000 0.814 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 Y N 0.455 120.717 120.300 -0.063 0.000 2.163 159 Y HA -0.101 4.450 4.550 0.002 0.000 0.288 159 Y C 1.884 177.795 175.900 0.019 0.000 1.136 159 Y CA 1.781 59.870 58.100 -0.018 0.000 1.147 159 Y CB -0.345 38.088 38.460 -0.046 0.000 0.987 159 Y HN 0.191 nan 8.280 nan 0.000 0.509 160 L N 0.170 121.359 121.223 -0.057 0.000 2.046 160 L HA -0.190 4.152 4.340 0.003 0.000 0.208 160 L C 2.179 178.929 176.870 -0.200 0.000 1.077 160 L CA 1.887 56.684 54.840 -0.072 0.000 0.747 160 L CB -0.491 41.650 42.059 0.136 0.000 0.896 160 L HN 0.286 nan 8.230 nan 0.000 0.432 161 E N -0.651 119.298 120.200 -0.419 0.000 2.385 161 E HA -0.007 4.344 4.350 0.003 0.000 0.194 161 E C 1.764 178.175 176.600 -0.314 0.000 1.013 161 E CA 0.570 56.540 56.400 -0.715 0.000 0.866 161 E CB 0.186 29.396 29.700 -0.816 0.000 0.832 161 E HN 0.543 nan 8.360 nan 0.000 0.500 162 G N 0.557 109.237 108.800 -0.201 0.000 2.495 162 G HA2 -0.083 3.879 3.960 0.003 0.000 0.219 162 G HA3 -0.083 3.879 3.960 0.003 0.000 0.219 162 G C 1.424 176.287 174.900 -0.062 0.000 1.875 162 G CA 0.356 45.395 45.100 -0.102 0.000 0.757 162 G HN 0.024 nan 8.290 nan 0.000 0.682 163 T N 0.680 115.207 114.554 -0.044 0.000 2.653 163 T HA -0.275 4.077 4.350 0.003 0.000 0.268 163 T C 2.304 177.023 174.700 0.032 0.000 1.035 163 T CA 1.701 63.847 62.100 0.076 0.000 1.154 163 T CB -0.730 68.231 68.868 0.155 0.000 0.862 163 T HN 0.367 nan 8.240 nan 0.000 0.441 164 c N 1.775 120.154 118.600 -0.369 0.000 2.413 164 c HA -0.091 4.481 4.570 0.003 0.000 0.277 164 c C 2.966 177.090 174.090 0.057 0.000 1.228 164 c CA 1.267 57.478 56.329 -0.196 0.000 1.731 164 c CB -1.377 40.942 42.510 -0.318 0.000 2.042 164 c HN 0.551 nan 8.230 nan 0.000 0.468 165 V N 0.141 120.081 119.914 0.042 0.000 2.358 165 V HA -0.162 3.960 4.120 0.003 0.000 0.246 165 V C 2.186 178.286 176.094 0.009 0.000 1.047 165 V CA 2.510 64.856 62.300 0.076 0.000 1.035 165 V CB -1.206 30.700 31.823 0.137 0.000 0.658 165 V HN 0.662 nan 8.190 nan 0.000 0.452 166 E N -0.406 119.788 120.200 -0.009 0.000 2.077 166 E HA -0.205 4.147 4.350 0.003 0.000 0.193 166 E C 1.835 178.281 176.600 -0.256 0.000 0.989 166 E CA 1.937 58.270 56.400 -0.113 0.000 0.800 166 E CB -0.303 29.327 29.700 -0.117 0.000 0.746 166 E HN 0.799 nan 8.360 nan 0.000 0.452 167 W N 0.607 121.793 121.300 -0.191 0.000 2.518 167 W HA -0.022 4.639 4.660 0.002 0.000 0.273 167 W C 2.091 178.207 176.519 -0.672 0.000 1.247 167 W CA 0.074 57.166 57.345 -0.421 0.000 1.288 167 W CB -0.260 29.034 29.460 -0.277 0.000 1.107 167 W HN 0.110 nan 8.180 nan 0.000 0.586 168 L N 1.194 122.337 121.223 -0.134 0.000 2.017 168 L HA -0.123 4.218 4.340 0.003 0.000 0.208 168 L C 2.255 178.926 176.870 -0.331 0.000 1.073 168 L CA 1.921 56.684 54.840 -0.128 0.000 0.745 168 L CB -0.900 41.136 42.059 -0.038 0.000 0.894 168 L HN -0.086 nan 8.230 nan 0.000 0.432 169 R N -0.666 119.637 120.500 -0.328 0.000 2.091 169 R HA -0.196 4.145 4.340 0.003 0.000 0.238 169 R C 2.483 178.591 176.300 -0.320 0.000 1.136 169 R CA 1.810 57.685 56.100 -0.375 0.000 0.959 169 R CB -0.528 29.710 30.300 -0.102 0.000 0.856 169 R HN 0.409 nan 8.270 nan 0.000 0.437 170 R N 0.065 120.358 120.500 -0.345 0.000 2.081 170 R HA -0.186 4.155 4.340 0.003 0.000 0.235 170 R C 1.739 177.930 176.300 -0.182 0.000 1.131 170 R CA 1.613 57.525 56.100 -0.313 0.000 0.960 170 R CB -0.203 29.783 30.300 -0.523 0.000 0.856 170 R HN 0.208 nan 8.270 nan 0.000 0.436 171 Y N 0.901 121.106 120.300 -0.157 0.000 2.163 171 Y HA -0.127 4.425 4.550 0.002 0.000 0.288 171 Y C 2.214 177.794 175.900 -0.533 0.000 1.136 171 Y CA 0.791 58.745 58.100 -0.244 0.000 1.147 171 Y CB -0.746 37.570 38.460 -0.239 0.000 0.987 171 Y HN 0.024 nan 8.280 nan 0.000 0.509 172 L N -0.141 120.821 121.223 -0.434 0.000 2.081 172 L HA -0.255 4.087 4.340 0.003 0.000 0.212 172 L C 2.230 178.904 176.870 -0.326 0.000 1.080 172 L CA 1.671 56.144 54.840 -0.610 0.000 0.754 172 L CB -0.478 40.886 42.059 -1.158 0.000 0.893 172 L HN 0.298 nan 8.230 nan 0.000 0.433 173 E N -0.062 120.040 120.200 -0.163 0.000 2.028 173 E HA -0.157 4.194 4.350 0.003 0.000 0.190 173 E C 1.880 178.460 176.600 -0.033 0.000 0.984 173 E CA 1.203 57.611 56.400 0.015 0.000 0.800 173 E CB -0.168 29.576 29.700 0.072 0.000 0.758 173 E HN 0.559 nan 8.360 nan 0.000 0.448 174 N N 0.039 118.722 118.700 -0.029 0.000 2.289 174 N HA -0.099 4.643 4.740 0.003 0.000 0.184 174 N C 1.365 176.877 175.510 0.003 0.000 1.016 174 N CA 0.748 53.823 53.050 0.043 0.000 0.872 174 N CB 0.037 38.619 38.487 0.158 0.000 0.973 174 N HN 0.068 nan 8.380 nan 0.000 0.433 175 G N 0.265 108.904 108.800 -0.268 0.000 3.707 175 G HA2 0.087 4.049 3.960 0.003 0.000 0.286 175 G HA3 0.087 4.049 3.960 0.003 0.000 0.286 175 G C 0.860 175.500 174.900 -0.432 0.000 1.112 175 G CA -0.363 44.389 45.100 -0.580 0.000 0.861 175 G HN 0.099 nan 8.290 nan 0.000 0.534 176 K N 0.411 120.688 120.400 -0.205 0.000 2.077 176 K HA -0.211 4.110 4.320 0.003 0.000 0.213 176 K C 2.130 178.686 176.600 -0.073 0.000 1.051 176 K CA 1.764 57.990 56.287 -0.102 0.000 0.929 176 K CB 0.061 32.554 32.500 -0.011 0.000 0.715 176 K HN 0.200 nan 8.250 nan 0.000 0.451 177 E N -0.131 120.040 120.200 -0.049 0.000 2.070 177 E HA -0.156 4.195 4.350 0.003 0.000 0.197 177 E C 2.052 178.631 176.600 -0.035 0.000 1.004 177 E CA 1.875 58.266 56.400 -0.016 0.000 0.805 177 E CB -0.267 29.441 29.700 0.014 0.000 0.744 177 E HN 0.275 nan 8.360 nan 0.000 0.451 178 T N 0.125 114.631 114.554 -0.080 0.000 2.781 178 T HA 0.047 4.398 4.350 0.003 0.000 0.252 178 T C 1.915 176.520 174.700 -0.158 0.000 1.039 178 T CA 0.748 62.789 62.100 -0.099 0.000 1.147 178 T CB -0.217 68.647 68.868 -0.006 0.000 0.865 178 T HN 0.021 nan 8.240 nan 0.000 0.423 179 L N 0.683 121.768 121.223 -0.230 0.000 2.056 179 L HA 0.020 4.362 4.340 0.003 0.000 0.207 179 L C 1.615 178.514 176.870 0.048 0.000 1.078 179 L CA 1.129 55.886 54.840 -0.138 0.000 0.749 179 L CB -0.477 41.352 42.059 -0.384 0.000 0.901 179 L HN 0.229 nan 8.230 nan 0.000 0.433 180 Q N 1.422 121.232 119.800 0.016 0.000 3.122 180 Q HA 0.159 4.501 4.340 0.003 0.000 0.360 180 Q C -0.265 175.823 176.000 0.145 0.000 1.300 180 Q CA -0.146 55.741 55.803 0.139 0.000 0.982 180 Q CB 0.144 28.956 28.738 0.124 0.000 1.534 180 Q HN 0.416 nan 8.270 nan 0.000 0.474 181 R N -1.228 119.385 120.500 0.188 0.000 2.855 181 R HA 0.707 5.049 4.340 0.003 0.000 0.266 181 R C -1.033 175.452 176.300 0.309 0.000 1.034 181 R CA -0.662 55.549 56.100 0.184 0.000 0.944 181 R CB 1.539 31.898 30.300 0.099 0.000 1.219 181 R HN 0.049 nan 8.270 nan 0.000 0.474 182 T N -1.048 113.674 114.554 0.279 0.000 3.071 182 T HA 0.358 4.709 4.350 0.003 0.000 0.311 182 T C -1.487 173.398 174.700 0.307 0.000 1.042 182 T CA -1.000 61.312 62.100 0.353 0.000 1.028 182 T CB 1.593 70.621 68.868 0.266 0.000 1.068 182 T HN 0.518 nan 8.240 nan 0.000 0.451 183 D N 2.592 123.213 120.400 0.368 0.000 2.381 183 D HA 0.553 5.195 4.640 0.003 0.000 0.235 183 D C 0.318 176.730 176.300 0.186 0.000 1.068 183 D CA -0.237 53.912 54.000 0.248 0.000 0.832 183 D CB 1.802 42.745 40.800 0.238 0.000 1.101 183 D HN 0.949 nan 8.370 nan 0.000 0.515 184 A N 4.174 127.069 122.820 0.124 0.000 2.445 184 A HA 0.390 4.712 4.320 0.003 0.000 0.242 184 A C -2.068 175.516 177.584 -0.000 0.000 1.075 184 A CA -0.856 51.199 52.037 0.030 0.000 0.777 184 A CB -0.106 18.939 19.000 0.074 0.000 1.013 184 A HN 0.329 nan 8.150 nan 0.000 0.493 185 P HA 0.164 nan 4.420 nan 0.000 0.271 185 P C -0.994 176.363 177.300 0.094 0.000 1.216 185 P CA -0.021 63.107 63.100 0.047 0.000 0.776 185 P CB 0.577 32.194 31.700 -0.139 0.000 0.881 186 K N 1.769 122.266 120.400 0.163 0.000 2.253 186 K HA 0.346 4.668 4.320 0.003 0.000 0.277 186 K C 0.544 177.258 176.600 0.190 0.000 1.053 186 K CA -0.351 56.024 56.287 0.146 0.000 0.892 186 K CB 0.672 33.255 32.500 0.139 0.000 1.102 186 K HN 0.497 nan 8.250 nan 0.000 0.469 187 T N 0.555 115.203 114.554 0.156 0.000 2.918 187 T HA 0.578 4.930 4.350 0.003 0.000 0.286 187 T C -0.513 174.331 174.700 0.240 0.000 1.026 187 T CA -0.827 61.374 62.100 0.169 0.000 1.031 187 T CB 1.161 70.075 68.868 0.077 0.000 1.046 187 T HN 0.867 nan 8.240 nan 0.000 0.479 188 H N 0.161 119.337 119.070 0.178 0.000 2.950 188 H HA 0.638 5.196 4.556 0.003 0.000 0.307 188 H C -1.635 173.867 175.328 0.289 0.000 1.403 188 H CA -1.209 54.943 56.048 0.173 0.000 1.145 188 H CB 1.376 31.205 29.762 0.110 0.000 1.844 188 H HN 0.845 nan 8.280 nan 0.000 0.515 189 M N 2.088 121.923 119.600 0.392 0.000 2.535 189 M HA 0.540 5.022 4.480 0.003 0.000 0.314 189 M C -1.160 175.478 176.300 0.564 0.000 1.153 189 M CA -0.512 55.044 55.300 0.426 0.000 0.924 189 M CB 2.286 35.183 32.600 0.496 0.000 1.710 189 M HN 1.016 nan 8.290 nan 0.000 0.451 190 T N -0.270 114.490 114.554 0.344 0.000 2.924 190 T HA 0.556 4.908 4.350 0.003 0.000 0.291 190 T C -1.270 173.163 174.700 -0.445 0.000 1.045 190 T CA -0.639 61.531 62.100 0.116 0.000 1.015 190 T CB 1.527 70.502 68.868 0.179 0.000 1.103 190 T HN 0.834 nan 8.240 nan 0.000 0.496 191 H N 0.663 119.210 119.070 -0.872 0.000 2.689 191 H HA 0.524 5.082 4.556 0.004 0.000 0.346 191 H C -1.216 173.597 175.328 -0.858 0.000 1.037 191 H CA -0.686 54.709 56.048 -1.088 0.000 1.234 191 H CB 0.953 29.803 29.762 -1.520 0.000 1.572 191 H HN 0.736 nan 8.280 nan 0.000 0.524 192 H N 3.267 121.937 119.070 -0.667 0.000 2.924 192 H HA 0.405 4.962 4.556 0.002 0.000 0.333 192 H C -0.629 174.406 175.328 -0.489 0.000 0.979 192 H CA -0.586 55.222 56.048 -0.400 0.000 1.326 192 H CB 1.273 30.877 29.762 -0.264 0.000 1.600 192 H HN 0.787 nan 8.280 nan 0.000 0.520 193 A N 2.611 125.313 122.820 -0.197 0.000 2.492 193 A HA 0.263 4.584 4.320 0.003 0.000 0.254 193 A C 1.008 178.509 177.584 -0.139 0.000 1.091 193 A CA -0.294 51.641 52.037 -0.169 0.000 0.768 193 A CB 0.261 19.241 19.000 -0.034 0.000 1.028 193 A HN 0.551 nan 8.150 nan 0.000 0.498 194 V N 2.260 122.064 119.914 -0.182 0.000 3.174 194 V HA 0.082 4.204 4.120 0.003 0.000 0.254 194 V C 1.125 177.143 176.094 -0.128 0.000 1.120 194 V CA 1.655 63.862 62.300 -0.156 0.000 1.114 194 V CB -1.012 30.695 31.823 -0.194 0.000 0.756 194 V HN 1.131 nan 8.190 nan 0.000 0.467 195 S N -0.673 114.941 115.700 -0.143 0.000 2.815 195 S HA 0.166 4.638 4.470 0.003 0.000 0.296 195 S C -0.062 174.526 174.600 -0.019 0.000 1.224 195 S CA 0.053 58.213 58.200 -0.067 0.000 0.938 195 S CB 0.952 64.093 63.200 -0.098 0.000 1.285 195 S HN 0.255 nan 8.310 nan 0.000 0.549 196 D N 0.244 120.711 120.400 0.112 0.000 2.340 196 D HA -0.015 4.627 4.640 0.003 0.000 0.220 196 D C 1.023 177.416 176.300 0.154 0.000 1.039 196 D CA 0.772 54.840 54.000 0.113 0.000 0.866 196 D CB -0.447 40.419 40.800 0.108 0.000 0.913 196 D HN 0.814 nan 8.370 nan 0.000 0.523 197 H N -1.229 117.835 119.070 -0.010 0.000 3.360 197 H HA 0.427 4.984 4.556 0.002 0.000 0.262 197 H C -0.184 175.130 175.328 -0.023 0.000 1.149 197 H CA -0.291 55.752 56.048 -0.008 0.000 1.181 197 H CB 0.722 30.480 29.762 -0.007 0.000 1.564 197 H HN 0.035 nan 8.280 nan 0.000 0.565 198 E N 0.505 120.430 120.200 -0.459 0.000 2.393 198 E HA 0.765 5.117 4.350 0.003 0.000 0.273 198 E C -1.291 175.132 176.600 -0.296 0.000 0.918 198 E CA -1.122 55.050 56.400 -0.381 0.000 0.773 198 E CB 2.996 32.395 29.700 -0.502 0.000 1.275 198 E HN 0.348 nan 8.360 nan 0.000 0.451 199 A N 0.829 123.459 122.820 -0.317 0.000 2.587 199 A HA 0.664 4.986 4.320 0.003 0.000 0.293 199 A C -1.065 176.220 177.584 -0.498 0.000 1.087 199 A CA -0.646 51.132 52.037 -0.432 0.000 0.692 199 A CB 1.997 20.680 19.000 -0.528 0.000 1.291 199 A HN 0.394 nan 8.150 nan 0.000 0.407 200 T N 1.794 116.017 114.554 -0.552 0.000 2.771 200 T HA 0.571 4.923 4.350 0.003 0.000 0.281 200 T C -0.543 173.785 174.700 -0.620 0.000 0.982 200 T CA -0.069 61.739 62.100 -0.485 0.000 0.978 200 T CB 0.365 69.061 68.868 -0.287 0.000 0.930 200 T HN 0.415 nan 8.240 nan 0.000 0.447 201 L N 3.731 124.600 121.223 -0.589 0.000 2.298 201 L HA 0.564 4.906 4.340 0.003 0.000 0.284 201 L C 0.309 177.027 176.870 -0.255 0.000 1.013 201 L CA -0.709 53.836 54.840 -0.492 0.000 0.824 201 L CB 1.345 43.044 42.059 -0.600 0.000 1.221 201 L HN 0.398 nan 8.230 nan 0.000 0.418 202 R N 2.994 123.442 120.500 -0.086 0.000 2.393 202 R HA 0.408 4.750 4.340 0.003 0.000 0.315 202 R C -1.156 175.251 176.300 0.179 0.000 0.952 202 R CA -0.429 55.669 56.100 -0.004 0.000 0.842 202 R CB 1.571 31.694 30.300 -0.295 0.000 1.163 202 R HN 0.669 nan 8.270 nan 0.000 0.450 203 c N 6.481 125.251 118.600 0.283 0.000 2.347 203 c HA 0.523 5.095 4.570 0.003 0.000 0.353 203 c C -0.967 173.114 174.090 -0.015 0.000 1.273 203 c CA -0.562 55.833 56.329 0.110 0.000 1.861 203 c CB -0.551 41.877 42.510 -0.137 0.000 2.420 203 c HN 0.877 nan 8.230 nan 0.000 0.542 204 W N 4.162 125.400 121.300 -0.103 0.000 2.573 204 W HA 0.626 5.290 4.660 0.007 0.000 0.326 204 W C -0.120 176.403 176.519 0.007 0.000 1.049 204 W CA -0.397 56.911 57.345 -0.061 0.000 1.220 204 W CB 1.529 30.784 29.460 -0.341 0.000 1.373 204 W HN 0.902 nan 8.180 nan 0.000 0.507 205 A N 4.415 127.476 122.820 0.401 0.000 2.335 205 A HA 0.898 5.219 4.320 0.003 0.000 0.304 205 A C -1.389 176.554 177.584 0.597 0.000 1.118 205 A CA -0.542 51.697 52.037 0.336 0.000 0.757 205 A CB 0.646 19.695 19.000 0.082 0.000 1.188 205 A HN 0.695 nan 8.150 nan 0.000 0.460 206 L N 0.884 122.414 121.223 0.512 0.000 2.327 206 L HA 0.547 4.889 4.340 0.003 0.000 0.258 206 L C 0.659 177.717 176.870 0.314 0.000 1.024 206 L CA -0.937 54.146 54.840 0.406 0.000 0.825 206 L CB 2.082 44.313 42.059 0.286 0.000 1.386 206 L HN 0.822 nan 8.230 nan 0.000 0.417 207 S N 0.821 116.590 115.700 0.115 0.000 3.581 207 S HA -0.215 4.257 4.470 0.003 0.000 0.354 207 S C -0.373 174.303 174.600 0.127 0.000 1.059 207 S CA 0.946 59.182 58.200 0.061 0.000 1.060 207 S CB -1.790 61.460 63.200 0.083 0.000 0.908 207 S HN 0.511 nan 8.310 nan 0.000 0.475 208 F N -1.128 118.900 119.950 0.131 0.000 2.483 208 F HA 0.879 5.406 4.527 0.001 0.000 0.329 208 F C -0.477 175.527 175.800 0.340 0.000 1.064 208 F CA -1.624 56.422 58.000 0.077 0.000 0.986 208 F CB 0.857 39.721 39.000 -0.226 0.000 1.218 208 F HN 0.060 nan 8.300 nan 0.000 0.484 209 Y N 2.710 123.281 120.300 0.451 0.000 2.436 209 Y HA 0.461 5.013 4.550 0.003 0.000 0.327 209 Y C -2.885 173.322 175.900 0.511 0.000 1.138 209 Y CA -2.277 56.107 58.100 0.473 0.000 1.042 209 Y CB 2.351 41.004 38.460 0.322 0.000 1.302 209 Y HN 0.535 nan 8.280 nan 0.000 0.439 210 P HA 0.150 nan 4.420 nan 0.000 0.282 210 P C -0.110 177.112 177.300 -0.130 0.000 1.286 210 P CA 0.532 63.186 63.100 -0.744 0.000 0.777 210 P CB 0.888 32.207 31.700 -0.635 0.000 1.184 211 A N -0.974 121.539 122.820 -0.510 0.000 2.014 211 A HA -0.099 4.223 4.320 0.003 0.000 0.218 211 A C 1.159 178.713 177.584 -0.051 0.000 1.163 211 A CA 0.898 52.631 52.037 -0.507 0.000 0.652 211 A CB -1.140 17.093 19.000 -1.278 0.000 0.808 211 A HN 0.608 nan 8.150 nan 0.000 0.449 212 E N -0.072 120.039 120.200 -0.150 0.000 2.558 212 E HA 0.334 4.685 4.350 0.003 0.000 0.255 212 E C -0.474 176.079 176.600 -0.078 0.000 0.968 212 E CA 0.564 56.886 56.400 -0.130 0.000 0.939 212 E CB -0.022 29.564 29.700 -0.190 0.000 0.921 212 E HN 0.422 nan 8.360 nan 0.000 0.477 213 I N 2.786 123.305 120.570 -0.084 0.000 2.947 213 I HA 0.306 4.478 4.170 0.003 0.000 0.301 213 I C -1.484 174.565 176.117 -0.113 0.000 1.453 213 I CA -0.375 60.850 61.300 -0.124 0.000 0.984 213 I CB 2.260 40.061 38.000 -0.331 0.000 1.333 213 I HN 0.475 nan 8.210 nan 0.000 0.475 214 T N 6.455 120.943 114.554 -0.109 0.000 2.890 214 T HA 0.535 4.887 4.350 0.003 0.000 0.295 214 T C -0.877 173.776 174.700 -0.079 0.000 0.993 214 T CA -0.379 61.673 62.100 -0.080 0.000 0.979 214 T CB 1.073 69.904 68.868 -0.061 0.000 0.967 214 T HN 0.266 nan 8.240 nan 0.000 0.441 215 L N 4.097 125.278 121.223 -0.070 0.000 2.313 215 L HA 0.744 5.085 4.340 0.003 0.000 0.283 215 L C 0.304 177.152 176.870 -0.036 0.000 1.013 215 L CA -0.751 54.042 54.840 -0.078 0.000 0.816 215 L CB 1.703 43.717 42.059 -0.076 0.000 1.236 215 L HN 0.754 nan 8.230 nan 0.000 0.419 216 T N -2.045 112.482 114.554 -0.045 0.000 2.909 216 T HA 0.537 4.888 4.350 0.003 0.000 0.299 216 T C -1.227 173.503 174.700 0.051 0.000 1.073 216 T CA -0.746 61.384 62.100 0.050 0.000 0.999 216 T CB 1.430 70.337 68.868 0.064 0.000 1.098 216 T HN 0.374 nan 8.240 nan 0.000 0.477 217 W N 0.884 122.267 121.300 0.137 0.000 2.570 217 W HA 0.654 5.315 4.660 0.001 0.000 0.337 217 W C 0.120 176.755 176.519 0.193 0.000 1.067 217 W CA -0.510 56.940 57.345 0.174 0.000 1.229 217 W CB 1.932 31.480 29.460 0.148 0.000 1.355 217 W HN 0.674 nan 8.180 nan 0.000 0.555 218 Q N 1.906 122.037 119.800 0.552 0.000 2.389 218 Q HA 0.416 4.757 4.340 0.003 0.000 0.277 218 Q C -0.952 175.192 176.000 0.240 0.000 1.082 218 Q CA -1.273 54.732 55.803 0.337 0.000 0.810 218 Q CB 3.020 31.945 28.738 0.311 0.000 1.374 218 Q HN 0.349 nan 8.270 nan 0.000 0.422 219 R N 2.292 122.808 120.500 0.025 0.000 2.275 219 R HA 0.132 4.473 4.340 0.003 0.000 0.326 219 R C -1.095 175.118 176.300 -0.145 0.000 0.973 219 R CA -0.291 55.633 56.100 -0.292 0.000 0.854 219 R CB 0.219 30.266 30.300 -0.421 0.000 1.156 219 R HN 0.786 nan 8.270 nan 0.000 0.487 220 D N 2.997 123.338 120.400 -0.100 0.000 2.886 220 D HA -0.212 4.429 4.640 0.003 0.000 0.221 220 D C 0.727 177.024 176.300 -0.004 0.000 1.227 220 D CA 1.284 55.266 54.000 -0.031 0.000 0.746 220 D CB -1.144 39.627 40.800 -0.049 0.000 0.935 220 D HN 0.915 nan 8.370 nan 0.000 0.399 221 G N 0.173 108.992 108.800 0.033 0.000 2.217 221 G HA2 -0.295 3.667 3.960 0.003 0.000 0.246 221 G HA3 -0.295 3.667 3.960 0.003 0.000 0.246 221 G C 0.004 174.908 174.900 0.007 0.000 0.990 221 G CA 0.282 45.395 45.100 0.021 0.000 0.627 221 G HN 1.057 nan 8.290 nan 0.000 0.522 222 E N 0.959 121.167 120.200 0.012 0.000 2.238 222 E HA 0.591 4.942 4.350 0.003 0.000 0.267 222 E C -1.351 175.274 176.600 0.041 0.000 0.887 222 E CA -1.039 55.369 56.400 0.012 0.000 0.769 222 E CB 1.533 31.235 29.700 0.002 0.000 1.187 222 E HN 0.108 nan 8.360 nan 0.000 0.416 223 D N 1.770 122.192 120.400 0.037 0.000 2.423 223 D HA -0.007 4.635 4.640 0.003 0.000 0.238 223 D C 0.009 176.363 176.300 0.090 0.000 1.142 223 D CA 0.386 54.426 54.000 0.067 0.000 0.884 223 D CB 0.550 41.374 40.800 0.039 0.000 1.199 223 D HN 0.310 nan 8.370 nan 0.000 0.438 224 Q N 1.096 120.979 119.800 0.138 0.000 2.158 224 Q HA 0.110 4.451 4.340 0.003 0.000 0.306 224 Q C 0.735 176.806 176.000 0.118 0.000 0.878 224 Q CA -0.093 55.792 55.803 0.137 0.000 1.136 224 Q CB 0.546 29.406 28.738 0.204 0.000 1.253 224 Q HN 0.432 nan 8.270 nan 0.000 0.441 225 T N 0.797 115.404 114.554 0.089 0.000 2.665 225 T HA -0.250 4.101 4.350 0.003 0.000 0.268 225 T C 1.723 176.453 174.700 0.050 0.000 1.035 225 T CA 2.052 64.193 62.100 0.068 0.000 1.151 225 T CB 0.195 69.089 68.868 0.042 0.000 0.862 225 T HN 0.263 nan 8.240 nan 0.000 0.438 226 Q N 1.167 120.991 119.800 0.039 0.000 2.079 226 Q HA -0.097 4.244 4.340 0.003 0.000 0.200 226 Q C 1.307 177.320 176.000 0.022 0.000 0.974 226 Q CA 1.473 57.291 55.803 0.025 0.000 0.840 226 Q CB -0.238 28.512 28.738 0.021 0.000 0.898 226 Q HN 0.364 nan 8.270 nan 0.000 0.430 227 D N -0.248 120.168 120.400 0.028 0.000 2.319 227 D HA 0.059 4.701 4.640 0.003 0.000 0.230 227 D C -0.486 175.811 176.300 -0.006 0.000 1.094 227 D CA 0.256 54.261 54.000 0.008 0.000 0.856 227 D CB 0.233 41.038 40.800 0.009 0.000 0.915 227 D HN 0.106 nan 8.370 nan 0.000 0.517 228 T N 0.820 115.391 114.554 0.029 0.000 2.799 228 T HA 0.165 4.516 4.350 0.003 0.000 0.286 228 T C 0.089 174.815 174.700 0.042 0.000 0.973 228 T CA -0.527 61.603 62.100 0.049 0.000 1.035 228 T CB 2.095 71.054 68.868 0.152 0.000 0.932 228 T HN -0.006 nan 8.240 nan 0.000 0.469 229 E N 3.543 123.775 120.200 0.054 0.000 2.115 229 E HA 0.424 4.776 4.350 0.003 0.000 0.282 229 E C -1.242 175.364 176.600 0.011 0.000 0.987 229 E CA -0.671 55.759 56.400 0.049 0.000 0.797 229 E CB 0.538 30.313 29.700 0.124 0.000 1.086 229 E HN 0.311 nan 8.360 nan 0.000 0.397 230 L N 5.755 126.907 121.223 -0.119 0.000 2.346 230 L HA 0.423 4.764 4.340 0.003 0.000 0.276 230 L C -0.831 175.779 176.870 -0.435 0.000 1.006 230 L CA -0.831 53.865 54.840 -0.239 0.000 0.817 230 L CB 1.825 43.814 42.059 -0.116 0.000 1.272 230 L HN 0.473 nan 8.230 nan 0.000 0.421 231 V N 0.490 119.976 119.914 -0.713 0.000 2.966 231 V HA 0.593 4.714 4.120 0.003 0.000 0.317 231 V C 0.042 175.913 176.094 -0.371 0.000 1.070 231 V CA -0.956 60.945 62.300 -0.666 0.000 1.008 231 V CB 1.378 32.544 31.823 -1.095 0.000 1.070 231 V HN 0.780 nan 8.190 nan 0.000 0.457 232 E N 0.971 121.025 120.200 -0.243 0.000 2.392 232 E HA 0.179 4.531 4.350 0.003 0.000 0.264 232 E C -0.135 176.417 176.600 -0.080 0.000 1.024 232 E CA -0.066 56.256 56.400 -0.129 0.000 0.903 232 E CB 0.632 30.282 29.700 -0.083 0.000 0.963 232 E HN 0.800 nan 8.360 nan 0.000 0.432 233 T N 3.731 118.278 114.554 -0.011 0.000 2.888 233 T HA 0.092 4.444 4.350 0.003 0.000 0.301 233 T C 0.325 175.105 174.700 0.133 0.000 1.001 233 T CA 0.115 62.274 62.100 0.099 0.000 1.147 233 T CB 0.142 69.081 68.868 0.118 0.000 0.931 233 T HN 0.403 nan 8.240 nan 0.000 0.541 234 R N 3.546 124.156 120.500 0.182 0.000 2.803 234 R HA 0.618 4.959 4.340 0.003 0.000 0.276 234 R C -3.200 173.191 176.300 0.152 0.000 0.978 234 R CA -2.467 53.728 56.100 0.159 0.000 0.939 234 R CB 1.442 31.800 30.300 0.096 0.000 1.179 234 R HN 0.276 nan 8.270 nan 0.000 0.472 235 P HA 0.123 nan 4.420 nan 0.000 0.285 235 P C -0.166 177.012 177.300 -0.204 0.000 1.259 235 P CA -0.251 62.674 63.100 -0.291 0.000 0.794 235 P CB 1.812 33.367 31.700 -0.242 0.000 0.940 236 A N 2.991 125.643 122.820 -0.280 0.000 2.067 236 A HA 0.298 4.620 4.320 0.003 0.000 0.217 236 A C 1.660 179.168 177.584 -0.126 0.000 1.156 236 A CA 1.410 53.359 52.037 -0.148 0.000 0.683 236 A CB -1.230 17.685 19.000 -0.143 0.000 0.808 236 A HN 0.701 nan 8.150 nan 0.000 0.455 237 G N -0.120 108.576 108.800 -0.173 0.000 2.195 237 G HA2 -0.252 3.710 3.960 0.003 0.000 0.224 237 G HA3 -0.252 3.710 3.960 0.003 0.000 0.224 237 G C 0.364 175.196 174.900 -0.113 0.000 0.990 237 G CA 0.822 45.848 45.100 -0.123 0.000 0.639 237 G HN 0.813 nan 8.290 nan 0.000 0.514 238 D N -0.274 120.049 120.400 -0.127 0.000 2.431 238 D HA 0.443 5.084 4.640 0.003 0.000 0.213 238 D C 1.641 177.878 176.300 -0.104 0.000 1.130 238 D CA 0.627 54.570 54.000 -0.095 0.000 0.834 238 D CB -0.186 40.572 40.800 -0.071 0.000 0.985 238 D HN 1.572 nan 8.370 nan 0.000 0.504 239 G N 0.019 108.724 108.800 -0.159 0.000 2.201 239 G HA2 -0.203 3.759 3.960 0.003 0.000 0.212 239 G HA3 -0.203 3.759 3.960 0.003 0.000 0.212 239 G C 0.417 175.236 174.900 -0.135 0.000 0.994 239 G CA 0.240 45.261 45.100 -0.133 0.000 0.644 239 G HN 0.782 nan 8.290 nan 0.000 0.508 240 T N -1.398 113.015 114.554 -0.235 0.000 2.927 240 T HA 0.836 5.187 4.350 0.003 0.000 0.286 240 T C -0.300 174.039 174.700 -0.601 0.000 1.040 240 T CA -0.910 61.082 62.100 -0.179 0.000 1.010 240 T CB 2.363 71.189 68.868 -0.071 0.000 1.177 240 T HN 0.365 nan 8.240 nan 0.000 0.546 241 F N -0.183 119.479 119.950 -0.480 0.000 2.618 241 F HA 0.668 5.197 4.527 0.002 0.000 0.332 241 F C 0.466 175.713 175.800 -0.923 0.000 1.061 241 F CA -0.961 56.646 58.000 -0.656 0.000 0.974 241 F CB 2.128 40.744 39.000 -0.640 0.000 1.310 241 F HN 0.576 nan 8.300 nan 0.000 0.491 242 Q N 0.719 120.427 119.800 -0.155 0.000 2.456 242 Q HA 0.661 5.003 4.340 0.003 0.000 0.283 242 Q C -1.443 174.804 176.000 0.412 0.000 1.084 242 Q CA -1.313 54.619 55.803 0.216 0.000 0.801 242 Q CB 3.798 32.702 28.738 0.276 0.000 1.434 242 Q HN 0.536 nan 8.270 nan 0.000 0.419 243 K N 1.199 121.895 120.400 0.494 0.000 2.639 243 K HA 0.404 4.726 4.320 0.003 0.000 0.279 243 K C -2.066 174.632 176.600 0.164 0.000 0.976 243 K CA -0.570 55.860 56.287 0.238 0.000 0.861 243 K CB 1.744 34.390 32.500 0.244 0.000 1.436 243 K HN 0.768 nan 8.250 nan 0.000 0.400 244 W N 0.931 122.115 121.300 -0.192 0.000 3.083 244 W HA 0.833 5.497 4.660 0.006 0.000 0.333 244 W C -1.945 174.441 176.519 -0.222 0.000 1.217 244 W CA -1.061 56.039 57.345 -0.408 0.000 1.170 244 W CB 1.435 30.223 29.460 -1.119 0.000 1.437 244 W HN 0.693 nan 8.180 nan 0.000 0.557 245 A N 1.249 124.293 122.820 0.374 0.000 2.455 245 A HA 0.873 5.194 4.320 0.003 0.000 0.300 245 A C -1.418 176.562 177.584 0.660 0.000 1.040 245 A CA -0.368 51.927 52.037 0.430 0.000 0.697 245 A CB 1.335 20.518 19.000 0.305 0.000 1.265 245 A HN 1.373 nan 8.150 nan 0.000 0.407 246 A N 0.830 123.936 122.820 0.477 0.000 2.479 246 A HA 0.954 5.275 4.320 0.003 0.000 0.296 246 A C -0.491 176.941 177.584 -0.254 0.000 1.121 246 A CA -0.122 51.975 52.037 0.100 0.000 0.743 246 A CB 1.536 20.549 19.000 0.022 0.000 1.323 246 A HN 2.323 nan 8.150 nan 0.000 0.415 247 V N -1.595 117.965 119.914 -0.590 0.000 3.087 247 V HA 0.827 4.948 4.120 0.003 0.000 0.306 247 V C -0.461 175.306 176.094 -0.545 0.000 1.187 247 V CA -0.688 61.255 62.300 -0.596 0.000 0.999 247 V CB 1.051 32.338 31.823 -0.894 0.000 1.049 247 V HN 1.604 nan 8.190 nan 0.000 0.431 248 V N 1.777 121.455 119.914 -0.394 0.000 2.394 248 V HA 0.950 5.072 4.120 0.003 0.000 0.282 248 V C 0.173 176.035 176.094 -0.386 0.000 1.031 248 V CA -0.130 61.956 62.300 -0.358 0.000 0.881 248 V CB 0.759 32.443 31.823 -0.232 0.000 0.982 248 V HN 1.963 nan 8.190 nan 0.000 0.451 249 V N 1.961 121.609 119.914 -0.443 0.000 3.102 249 V HA 0.832 4.953 4.120 0.003 0.000 0.312 249 V C -2.969 172.998 176.094 -0.211 0.000 1.135 249 V CA -2.824 59.241 62.300 -0.393 0.000 1.022 249 V CB 2.071 33.417 31.823 -0.795 0.000 1.056 249 V HN 0.705 nan 8.190 nan 0.000 0.436 250 P HA 0.297 nan 4.420 nan 0.000 0.276 250 P C -0.240 177.060 177.300 0.000 0.000 1.243 250 P CA 0.274 63.367 63.100 -0.012 0.000 0.768 250 P CB 0.664 32.401 31.700 0.061 0.000 0.856 251 S N 2.765 118.461 115.700 -0.007 0.000 2.575 251 S HA 0.263 4.735 4.470 0.003 0.000 0.295 251 S C 1.627 176.265 174.600 0.062 0.000 1.267 251 S CA 1.229 59.447 58.200 0.030 0.000 1.074 251 S CB -0.633 62.590 63.200 0.038 0.000 0.829 251 S HN 0.910 nan 8.310 nan 0.000 0.497 252 G N 2.859 111.707 108.800 0.079 0.000 2.213 252 G HA2 -0.235 3.727 3.960 0.003 0.000 0.236 252 G HA3 -0.235 3.727 3.960 0.003 0.000 0.236 252 G C 0.426 175.393 174.900 0.112 0.000 0.991 252 G CA 0.220 45.373 45.100 0.088 0.000 0.629 252 G HN 0.648 nan 8.290 nan 0.000 0.517 253 Q N -0.250 119.630 119.800 0.134 0.000 2.247 253 Q HA 0.274 4.616 4.340 0.003 0.000 0.211 253 Q C 1.790 177.975 176.000 0.309 0.000 0.861 253 Q CA 0.322 56.246 55.803 0.202 0.000 0.949 253 Q CB 0.330 29.210 28.738 0.236 0.000 1.115 253 Q HN 0.582 nan 8.270 nan 0.000 0.507 254 E N 1.231 121.564 120.200 0.222 0.000 2.086 254 E HA -0.273 4.079 4.350 0.003 0.000 0.200 254 E C 1.612 178.455 176.600 0.405 0.000 1.012 254 E CA 1.328 57.874 56.400 0.243 0.000 0.812 254 E CB -0.030 29.792 29.700 0.203 0.000 0.743 254 E HN 0.145 nan 8.360 nan 0.000 0.453 255 Q N 0.035 120.030 119.800 0.325 0.000 2.443 255 Q HA -0.081 4.260 4.340 0.003 0.000 0.213 255 Q C 1.377 177.515 176.000 0.229 0.000 0.982 255 Q CA 1.062 57.022 55.803 0.262 0.000 0.894 255 Q CB 0.102 28.942 28.738 0.170 0.000 0.947 255 Q HN 0.155 nan 8.270 nan 0.000 0.480 256 R N -1.252 119.394 120.500 0.243 0.000 2.276 256 R HA 0.037 4.378 4.340 0.003 0.000 0.196 256 R C -0.259 176.039 176.300 -0.003 0.000 0.961 256 R CA 0.197 56.337 56.100 0.067 0.000 1.024 256 R CB 0.371 30.628 30.300 -0.072 0.000 0.940 256 R HN 0.218 nan 8.270 nan 0.000 0.480 257 Y N 0.688 121.104 120.300 0.192 0.000 2.352 257 Y HA 0.232 4.782 4.550 0.001 0.000 0.326 257 Y C 0.782 176.907 175.900 0.375 0.000 1.166 257 Y CA -0.678 57.602 58.100 0.300 0.000 1.182 257 Y CB 1.644 40.267 38.460 0.272 0.000 1.216 257 Y HN -0.133 nan 8.280 nan 0.000 0.474 258 T N -1.186 113.662 114.554 0.491 0.000 2.916 258 T HA 0.445 4.797 4.350 0.003 0.000 0.298 258 T C -1.130 173.413 174.700 -0.260 0.000 1.031 258 T CA -0.852 61.305 62.100 0.095 0.000 0.993 258 T CB 0.882 69.723 68.868 -0.045 0.000 1.045 258 T HN 0.829 nan 8.240 nan 0.000 0.454 259 c N 4.608 122.757 118.600 -0.753 0.000 2.319 259 c HA 0.620 5.192 4.570 0.003 0.000 0.335 259 c C -0.322 173.301 174.090 -0.779 0.000 1.274 259 c CA -0.342 55.348 56.329 -1.065 0.000 1.806 259 c CB -0.693 41.007 42.510 -1.351 0.000 2.329 259 c HN 0.997 nan 8.230 nan 0.000 0.524 260 H N 4.337 123.224 119.070 -0.305 0.000 2.481 260 H HA 0.494 5.051 4.556 0.002 0.000 0.333 260 H C -0.764 174.467 175.328 -0.162 0.000 1.066 260 H CA -0.300 55.647 56.048 -0.170 0.000 1.209 260 H CB 1.766 31.466 29.762 -0.103 0.000 1.445 260 H HN 0.508 nan 8.280 nan 0.000 0.488 261 V N 4.305 124.190 119.914 -0.047 0.000 2.409 261 V HA 0.206 4.327 4.120 0.003 0.000 0.291 261 V C -0.159 175.917 176.094 -0.030 0.000 1.020 261 V CA -0.699 61.562 62.300 -0.066 0.000 0.848 261 V CB 1.736 33.505 31.823 -0.090 0.000 0.990 261 V HN 0.716 nan 8.190 nan 0.000 0.430 262 Q N 4.176 123.953 119.800 -0.038 0.000 2.331 262 Q HA 0.596 4.938 4.340 0.003 0.000 0.267 262 Q C -1.021 174.977 176.000 -0.003 0.000 1.006 262 Q CA -0.513 55.278 55.803 -0.020 0.000 0.818 262 Q CB 2.353 31.071 28.738 -0.034 0.000 1.276 262 Q HN 0.815 nan 8.270 nan 0.000 0.450 263 H N 1.165 120.175 119.070 -0.098 0.000 3.079 263 H HA 0.026 4.583 4.556 0.002 0.000 0.356 263 H C -0.090 175.209 175.328 -0.048 0.000 1.221 263 H CA -0.195 55.790 56.048 -0.105 0.000 1.185 263 H CB 1.752 31.426 29.762 -0.147 0.000 1.882 263 H HN 0.895 nan 8.280 nan 0.000 0.543 264 E N 1.692 121.608 120.200 -0.474 0.000 2.333 264 E HA -0.039 4.312 4.350 0.003 0.000 0.198 264 E C 1.196 177.818 176.600 0.037 0.000 1.007 264 E CA 1.103 57.386 56.400 -0.197 0.000 0.845 264 E CB -0.073 29.479 29.700 -0.247 0.000 0.766 264 E HN 0.611 nan 8.360 nan 0.000 0.507 265 G N 1.050 110.056 108.800 0.342 0.000 2.920 265 G HA2 0.133 4.095 3.960 0.003 0.000 0.208 265 G HA3 0.133 4.095 3.960 0.003 0.000 0.208 265 G C 0.296 175.318 174.900 0.202 0.000 1.159 265 G CA -0.242 45.056 45.100 0.330 0.000 0.784 265 G HN 0.089 nan 8.290 nan 0.000 0.535 266 L N 0.200 121.522 121.223 0.164 0.000 2.313 266 L HA 0.317 4.659 4.340 0.003 0.000 0.283 266 L C -1.471 175.434 176.870 0.058 0.000 1.013 266 L CA -1.897 52.999 54.840 0.093 0.000 0.816 266 L CB 2.437 44.543 42.059 0.078 0.000 1.236 266 L HN -0.115 nan 8.230 nan 0.000 0.419 267 P HA -0.061 nan 4.420 nan 0.000 0.218 267 P C -0.630 176.684 177.300 0.024 0.000 1.149 267 P CA 1.300 64.419 63.100 0.032 0.000 0.817 267 P CB 0.276 31.993 31.700 0.030 0.000 0.785 268 K N -1.720 118.695 120.400 0.025 0.000 2.542 268 K HA 0.379 4.701 4.320 0.003 0.000 0.259 268 K C -2.894 173.719 176.600 0.022 0.000 0.932 268 K CA -2.190 54.109 56.287 0.020 0.000 0.820 268 K CB 1.648 34.158 32.500 0.018 0.000 1.345 268 K HN -0.294 nan 8.250 nan 0.000 0.432 269 P HA 0.011 nan 4.420 nan 0.000 0.267 269 P C -0.900 176.416 177.300 0.027 0.000 1.201 269 P CA 0.061 63.176 63.100 0.025 0.000 0.775 269 P CB 0.468 32.186 31.700 0.031 0.000 0.854 270 L N 1.696 122.926 121.223 0.012 0.000 2.322 270 L HA 0.464 4.806 4.340 0.003 0.000 0.279 270 L C 0.326 177.168 176.870 -0.047 0.000 1.036 270 L CA -0.283 54.551 54.840 -0.010 0.000 0.807 270 L CB 1.543 43.588 42.059 -0.023 0.000 1.226 270 L HN 0.266 nan 8.230 nan 0.000 0.433 271 T N 3.541 118.049 114.554 -0.076 0.000 2.809 271 T HA 0.618 4.970 4.350 0.003 0.000 0.284 271 T C -0.515 174.079 174.700 -0.176 0.000 0.992 271 T CA -0.430 61.546 62.100 -0.206 0.000 0.957 271 T CB 1.189 69.985 68.868 -0.121 0.000 0.942 271 T HN 0.113 nan 8.240 nan 0.000 0.439 272 L N 2.915 123.991 121.223 -0.245 0.000 2.334 272 L HA 0.724 5.065 4.340 0.003 0.000 0.273 272 L C 0.237 177.056 176.870 -0.084 0.000 1.013 272 L CA -0.617 54.145 54.840 -0.130 0.000 0.816 272 L CB 1.601 43.595 42.059 -0.109 0.000 1.278 272 L HN 0.430 nan 8.230 nan 0.000 0.431 273 R N 1.336 121.857 120.500 0.036 0.000 2.651 273 R HA 0.263 4.604 4.340 0.003 0.000 0.278 273 R C -1.557 174.872 176.300 0.216 0.000 1.010 273 R CA -0.683 55.505 56.100 0.146 0.000 0.896 273 R CB 1.685 32.044 30.300 0.097 0.000 1.211 273 R HN 0.747 nan 8.270 nan 0.000 0.456 274 W N 4.445 125.831 121.300 0.143 0.000 2.218 274 W HA 0.213 4.876 4.660 0.004 0.000 0.326 274 W C -1.199 175.357 176.519 0.061 0.000 1.276 274 W CA 0.228 57.640 57.345 0.112 0.000 1.210 274 W CB 0.968 30.511 29.460 0.138 0.000 1.143 274 W HN 0.614 nan 8.180 nan 0.000 0.563 275 E N 5.528 125.179 120.200 -0.915 0.000 2.302 275 E HA 0.215 4.566 4.350 0.003 0.000 0.263 275 E C -2.066 174.001 176.600 -0.888 0.000 0.897 275 E CA -1.600 54.407 56.400 -0.655 0.000 0.809 275 E CB 1.658 31.148 29.700 -0.349 0.000 1.270 275 E HN 0.246 nan 8.360 nan 0.000 0.410 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.934 63.100 -0.277 0.000 0.800 276 P CB 0.000 31.653 31.700 -0.079 0.000 0.726