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 2ojw_1_B DATA FIRST_RESID 0 DATA SEQUENCE YFQSMASSHL NKGIKQVYMS LPQGEKVQAM YIWIDGTGEG LRCKTRTLDS DATA SEQUENCE EPKCVEELPE WNFDGSSTLQ SEGSNSDMYL VPAAMFRDPF RKDPNKLVLC DATA SEQUENCE EVFKYNRRPA ETNLRHTCKR IMDMVSNQHP WFGMEQEYTL MGXDGHPFGW DATA SEQUENCE PSNGFPGPQG PYYCGVGADR AYGRDIVEAH YRACLYAGVK IAGTNAEVMP DATA SEQUENCE AQWEFQIGPC EGISMGDHLW VARFILHRVC EDFGVIATFD PKPIPGNWNG DATA SEQUENCE AGCHTNFSTK AMREENGLKY IEEAIEKLSK RHQYHIRAYD PKGGLDNARR DATA SEQUENCE LTGXXXTSNI NDFSAGVANR SASIRIPRTV GQEKKGYFED RRPSANCDPF DATA SEQUENCE SVTEALIRTC LLNETG 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 0 Y HA 0.000 nan 4.550 nan 0.000 0.201 0 Y C 0.000 175.591 175.900 -0.515 0.000 1.272 0 Y CA 0.000 57.900 58.100 -0.334 0.000 1.940 0 Y CB 0.000 38.365 38.460 -0.159 0.000 1.050 1 F N 0.840 120.843 119.950 0.089 0.000 2.507 1 F HA 0.554 5.080 4.527 -0.001 0.000 0.327 1 F C 0.114 175.930 175.800 0.027 0.000 1.068 1 F CA -1.270 56.751 58.000 0.034 0.000 0.965 1 F CB 1.379 40.379 39.000 0.001 0.000 1.192 1 F HN 0.449 nan 8.300 nan 0.000 0.476 2 Q N 0.326 120.231 119.800 0.175 0.000 2.432 2 Q HA 0.293 4.633 4.340 -0.001 0.000 0.264 2 Q C -0.391 175.658 176.000 0.082 0.000 1.035 2 Q CA -0.200 55.654 55.803 0.084 0.000 0.908 2 Q CB 1.070 29.833 28.738 0.042 0.000 1.280 2 Q HN 0.529 nan 8.270 nan 0.000 0.455 3 S N 3.276 118.992 115.700 0.026 0.000 2.438 3 S HA 0.268 4.737 4.470 -0.001 0.000 0.316 3 S C 0.628 175.199 174.600 -0.048 0.000 1.084 3 S CA -0.733 57.467 58.200 0.000 0.000 1.107 3 S CB 0.304 63.500 63.200 -0.007 0.000 0.981 3 S HN 0.856 nan 8.310 nan 0.000 0.466 4 M N 4.166 123.733 119.600 -0.054 0.000 2.144 4 M HA -0.159 4.320 4.480 -0.001 0.000 0.260 4 M C 2.227 178.341 176.300 -0.310 0.000 1.067 4 M CA 2.015 57.225 55.300 -0.150 0.000 1.095 4 M CB -0.469 32.119 32.600 -0.020 0.000 1.365 4 M HN 0.896 nan 8.290 nan 0.000 0.406 5 A N -0.747 121.990 122.820 -0.138 0.000 1.902 5 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 5 A C 2.141 179.650 177.584 -0.126 0.000 1.181 5 A CA 2.157 54.145 52.037 -0.082 0.000 0.623 5 A CB -0.811 18.187 19.000 -0.004 0.000 0.818 5 A HN 0.502 nan 8.150 nan 0.000 0.443 6 S N 0.582 116.208 115.700 -0.123 0.000 2.399 6 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 6 S C 2.201 176.726 174.600 -0.125 0.000 1.022 6 S CA 1.581 59.720 58.200 -0.102 0.000 0.983 6 S CB -0.410 62.731 63.200 -0.097 0.000 0.803 6 S HN 0.898 nan 8.310 nan 0.000 0.480 7 S N 1.155 116.730 115.700 -0.208 0.000 2.453 7 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 7 S C 1.110 175.645 174.600 -0.109 0.000 1.005 7 S CA 0.661 58.750 58.200 -0.185 0.000 0.949 7 S CB -0.639 62.440 63.200 -0.202 0.000 0.774 7 S HN 0.734 nan 8.310 nan 0.000 0.510 8 H N 0.386 119.453 119.070 -0.005 0.000 2.539 8 H HA 0.417 4.974 4.556 0.001 0.000 0.269 8 H C 0.256 175.580 175.328 -0.008 0.000 0.980 8 H CA -0.580 55.467 56.048 -0.002 0.000 1.152 8 H CB 0.024 29.787 29.762 0.003 0.000 1.407 8 H HN 0.281 nan 8.280 nan 0.000 0.564 9 L N 1.370 122.629 121.223 0.060 0.000 2.467 9 L HA -0.027 4.312 4.340 -0.001 0.000 0.270 9 L C 0.924 177.810 176.870 0.026 0.000 1.205 9 L CA -0.214 54.644 54.840 0.030 0.000 0.828 9 L CB 0.323 42.378 42.059 -0.006 0.000 1.101 9 L HN 0.362 nan 8.230 nan 0.000 0.479 10 N N 2.050 120.765 118.700 0.025 0.000 2.399 10 N HA -0.002 4.737 4.740 -0.001 0.000 0.259 10 N C 0.447 175.965 175.510 0.014 0.000 1.160 10 N CA -0.093 52.971 53.050 0.023 0.000 0.946 10 N CB 0.915 39.420 38.487 0.029 0.000 1.156 10 N HN 0.458 nan 8.380 nan 0.000 0.489 11 K N 2.508 122.907 120.400 -0.003 0.000 2.296 11 K HA 0.008 4.327 4.320 -0.001 0.000 0.200 11 K C 1.639 178.237 176.600 -0.005 0.000 1.048 11 K CA 0.399 56.673 56.287 -0.022 0.000 0.966 11 K CB -0.164 32.300 32.500 -0.060 0.000 0.754 11 K HN 0.611 nan 8.250 nan 0.000 0.466 12 G N 1.846 110.649 108.800 0.005 0.000 2.408 12 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 12 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 12 G C 1.666 176.582 174.900 0.028 0.000 1.150 12 G CA 0.390 45.496 45.100 0.009 0.000 0.776 12 G HN 0.173 nan 8.290 nan 0.000 0.542 13 I N 0.574 121.175 120.570 0.052 0.000 2.091 13 I HA -0.238 3.931 4.170 -0.001 0.000 0.239 13 I C 2.688 178.926 176.117 0.202 0.000 1.061 13 I CA 1.749 63.118 61.300 0.114 0.000 1.317 13 I CB -0.299 37.785 38.000 0.141 0.000 1.031 13 I HN 0.131 nan 8.210 nan 0.000 0.401 14 K N 0.674 121.159 120.400 0.141 0.000 2.074 14 K HA -0.323 3.996 4.320 -0.001 0.000 0.209 14 K C 2.261 178.941 176.600 0.133 0.000 1.048 14 K CA 2.129 58.499 56.287 0.138 0.000 0.926 14 K CB -0.123 32.398 32.500 0.036 0.000 0.713 14 K HN 0.151 nan 8.250 nan 0.000 0.444 15 Q N 0.598 120.437 119.800 0.066 0.000 2.124 15 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 15 Q C 1.827 177.844 176.000 0.029 0.000 0.977 15 Q CA 1.500 57.323 55.803 0.035 0.000 0.850 15 Q CB -0.101 28.640 28.738 0.004 0.000 0.901 15 Q HN 0.204 nan 8.270 nan 0.000 0.429 16 V N 0.065 119.984 119.914 0.010 0.000 2.255 16 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 16 V C 1.850 177.896 176.094 -0.080 0.000 1.051 16 V CA 2.166 64.424 62.300 -0.069 0.000 1.018 16 V CB -0.894 30.840 31.823 -0.149 0.000 0.641 16 V HN 0.398 nan 8.190 nan 0.000 0.445 17 Y N -1.054 119.243 120.300 -0.004 0.000 2.207 17 Y HA -0.209 4.340 4.550 -0.002 0.000 0.287 17 Y C 2.502 178.404 175.900 0.002 0.000 1.156 17 Y CA 1.329 59.429 58.100 -0.000 0.000 1.182 17 Y CB -0.397 38.063 38.460 0.000 0.000 0.979 17 Y HN 0.170 nan 8.280 nan 0.000 0.521 18 M N -1.181 118.507 119.600 0.146 0.000 2.619 18 M HA -0.051 4.428 4.480 -0.001 0.000 0.251 18 M C 1.591 177.920 176.300 0.049 0.000 1.106 18 M CA 0.890 56.241 55.300 0.086 0.000 1.086 18 M CB -0.878 31.759 32.600 0.061 0.000 1.465 18 M HN 0.067 nan 8.290 nan 0.000 0.506 19 S N 0.206 115.925 115.700 0.032 0.000 2.558 19 S HA 0.234 4.703 4.470 -0.001 0.000 0.217 19 S C 0.861 175.466 174.600 0.008 0.000 0.975 19 S CA -0.163 58.042 58.200 0.009 0.000 0.912 19 S CB 0.018 63.212 63.200 -0.010 0.000 0.776 19 S HN 0.382 nan 8.310 nan 0.000 0.526 20 L N 3.971 125.206 121.223 0.019 0.000 2.513 20 L HA 0.161 4.500 4.340 -0.001 0.000 0.272 20 L C -1.986 174.900 176.870 0.028 0.000 1.187 20 L CA -1.466 53.386 54.840 0.020 0.000 0.895 20 L CB -0.250 41.834 42.059 0.041 0.000 1.147 20 L HN 0.038 nan 8.230 nan 0.000 0.483 21 P HA -0.033 nan 4.420 nan 0.000 0.267 21 P C -0.081 177.236 177.300 0.029 0.000 1.209 21 P CA -0.214 62.900 63.100 0.023 0.000 0.763 21 P CB 0.671 32.381 31.700 0.016 0.000 0.816 22 Q N 2.631 122.451 119.800 0.033 0.000 2.389 22 Q HA 0.148 4.488 4.340 -0.001 0.000 0.204 22 Q C 0.846 176.864 176.000 0.029 0.000 0.944 22 Q CA 0.638 56.463 55.803 0.036 0.000 0.908 22 Q CB -0.145 28.618 28.738 0.043 0.000 1.002 22 Q HN 0.602 nan 8.270 nan 0.000 0.493 23 G N 2.014 110.829 108.800 0.025 0.000 2.484 23 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.225 23 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.225 23 G C 0.113 175.024 174.900 0.018 0.000 1.250 23 G CA 0.081 45.193 45.100 0.020 0.000 0.926 23 G HN 0.483 nan 8.290 nan 0.000 0.581 24 E N 0.100 120.309 120.200 0.015 0.000 2.415 24 E HA 0.269 4.618 4.350 -0.001 0.000 0.197 24 E C 0.832 177.439 176.600 0.012 0.000 1.007 24 E CA 0.181 56.588 56.400 0.012 0.000 0.890 24 E CB 0.145 29.850 29.700 0.008 0.000 0.891 24 E HN 0.324 nan 8.360 nan 0.000 0.496 25 K N 1.327 121.735 120.400 0.014 0.000 2.219 25 K HA 0.331 4.651 4.320 -0.001 0.000 0.258 25 K C -0.279 176.333 176.600 0.021 0.000 1.008 25 K CA -0.485 55.810 56.287 0.013 0.000 0.928 25 K CB 1.685 34.192 32.500 0.012 0.000 0.983 25 K HN -0.070 nan 8.250 nan 0.000 0.484 26 V N 1.957 121.883 119.914 0.021 0.000 2.638 26 V HA 0.208 4.327 4.120 -0.001 0.000 0.306 26 V C -0.497 175.622 176.094 0.042 0.000 1.052 26 V CA -0.954 61.365 62.300 0.033 0.000 0.885 26 V CB 1.895 33.734 31.823 0.027 0.000 0.999 26 V HN 0.597 nan 8.190 nan 0.000 0.424 27 Q N 2.608 122.446 119.800 0.064 0.000 2.256 27 Q HA 0.756 5.095 4.340 -0.001 0.000 0.254 27 Q C -0.257 175.812 176.000 0.115 0.000 0.916 27 Q CA -0.359 55.496 55.803 0.086 0.000 0.932 27 Q CB 2.032 30.831 28.738 0.102 0.000 1.207 27 Q HN 0.914 nan 8.270 nan 0.000 0.426 28 A N 3.435 126.343 122.820 0.147 0.000 2.311 28 A HA 0.511 4.830 4.320 -0.001 0.000 0.306 28 A C -0.864 176.938 177.584 0.364 0.000 1.189 28 A CA -0.641 51.528 52.037 0.221 0.000 0.791 28 A CB 0.678 19.830 19.000 0.254 0.000 1.172 28 A HN 0.841 nan 8.150 nan 0.000 0.481 29 M N 3.610 123.396 119.600 0.311 0.000 2.063 29 M HA 0.505 4.985 4.480 -0.001 0.000 0.348 29 M C -1.712 174.799 176.300 0.351 0.000 1.180 29 M CA -0.319 55.188 55.300 0.345 0.000 1.059 29 M CB 0.186 32.926 32.600 0.234 0.000 1.544 29 M HN 0.625 nan 8.290 nan 0.000 0.447 30 Y N 5.565 126.024 120.300 0.266 0.000 2.313 30 Y HA 0.520 5.069 4.550 -0.002 0.000 0.332 30 Y C -0.252 175.782 175.900 0.223 0.000 1.071 30 Y CA -0.528 57.742 58.100 0.284 0.000 1.169 30 Y CB 0.760 39.490 38.460 0.450 0.000 1.192 30 Y HN 0.555 nan 8.280 nan 0.000 0.487 31 I N 3.736 124.429 120.570 0.205 0.000 2.545 31 I HA 0.448 4.617 4.170 -0.001 0.000 0.292 31 I C -1.063 175.149 176.117 0.158 0.000 1.040 31 I CA -0.709 60.545 61.300 -0.076 0.000 1.068 31 I CB 1.493 39.217 38.000 -0.460 0.000 1.251 31 I HN 0.737 nan 8.210 nan 0.000 0.424 32 W N 5.195 126.357 121.300 -0.229 0.000 3.042 32 W HA 0.792 5.451 4.660 -0.001 0.000 0.342 32 W C -2.076 174.259 176.519 -0.307 0.000 1.240 32 W CA -1.063 56.125 57.345 -0.262 0.000 1.166 32 W CB 0.415 29.698 29.460 -0.295 0.000 1.469 32 W HN 0.106 nan 8.180 nan 0.000 0.579 33 I N 3.416 123.895 120.570 -0.151 0.000 2.365 33 I HA 0.148 4.317 4.170 -0.001 0.000 0.291 33 I C 0.419 176.491 176.117 -0.076 0.000 1.004 33 I CA -0.362 60.776 61.300 -0.270 0.000 1.311 33 I CB 0.541 38.298 38.000 -0.405 0.000 1.401 33 I HN 0.498 nan 8.210 nan 0.000 0.491 34 D N 4.450 124.774 120.400 -0.126 0.000 2.478 34 D HA 0.128 4.767 4.640 -0.001 0.000 0.274 34 D C 1.378 177.694 176.300 0.027 0.000 1.234 34 D CA -0.522 53.467 54.000 -0.019 0.000 1.069 34 D CB 0.415 41.161 40.800 -0.089 0.000 1.113 34 D HN 0.551 nan 8.370 nan 0.000 0.571 35 G N -1.888 106.945 108.800 0.055 0.000 2.559 35 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 35 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 35 G C 1.342 176.263 174.900 0.036 0.000 1.126 35 G CA 1.313 46.446 45.100 0.054 0.000 0.778 35 G HN 0.705 nan 8.290 nan 0.000 0.543 36 T N -2.918 111.649 114.554 0.020 0.000 3.023 36 T HA 0.296 4.645 4.350 -0.001 0.000 0.266 36 T C 2.154 176.883 174.700 0.049 0.000 1.093 36 T CA 1.040 63.155 62.100 0.025 0.000 1.129 36 T CB -0.149 68.722 68.868 0.006 0.000 0.899 36 T HN 1.230 nan 8.240 nan 0.000 0.491 37 G N 1.040 109.870 108.800 0.049 0.000 2.189 37 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.267 37 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.267 37 G C 0.690 175.692 174.900 0.170 0.000 0.975 37 G CA 0.652 45.805 45.100 0.088 0.000 0.644 37 G HN 0.607 nan 8.290 nan 0.000 0.537 38 E N -0.608 119.680 120.200 0.148 0.000 2.441 38 E HA 0.256 4.605 4.350 -0.001 0.000 0.212 38 E C 1.507 178.224 176.600 0.194 0.000 0.840 38 E CA 0.199 56.750 56.400 0.251 0.000 1.143 38 E CB 0.678 30.481 29.700 0.171 0.000 1.153 38 E HN 0.437 nan 8.360 nan 0.000 0.539 39 G N 1.655 110.473 108.800 0.031 0.000 2.390 39 G HA2 0.480 4.439 3.960 -0.001 0.000 0.270 39 G HA3 0.480 4.439 3.960 -0.001 0.000 0.270 39 G C -0.517 174.300 174.900 -0.138 0.000 1.211 39 G CA -0.368 44.690 45.100 -0.069 0.000 0.842 39 G HN -0.062 nan 8.290 nan 0.000 0.519 40 L N 2.413 123.557 121.223 -0.132 0.000 2.309 40 L HA 0.597 4.936 4.340 -0.001 0.000 0.282 40 L C 0.223 176.879 176.870 -0.357 0.000 1.036 40 L CA -0.969 53.763 54.840 -0.180 0.000 0.806 40 L CB 1.525 43.657 42.059 0.122 0.000 1.220 40 L HN 0.349 nan 8.230 nan 0.000 0.429 41 R N 1.760 121.815 120.500 -0.743 0.000 2.803 41 R HA 0.755 5.095 4.340 -0.001 0.000 0.276 41 R C -1.071 174.514 176.300 -1.192 0.000 0.978 41 R CA -0.588 54.859 56.100 -1.088 0.000 0.939 41 R CB 2.057 31.340 30.300 -1.696 0.000 1.179 41 R HN 0.859 nan 8.270 nan 0.000 0.472 42 C N -0.668 118.152 119.300 -0.800 0.000 3.170 42 C HA 0.834 5.293 4.460 -0.001 0.000 0.319 42 C C -1.041 173.930 174.990 -0.030 0.000 1.260 42 C CA -0.982 57.838 59.018 -0.330 0.000 1.374 42 C CB 2.119 29.826 27.740 -0.055 0.000 1.739 42 C HN 0.969 nan 8.230 nan 0.000 0.479 43 K N 0.703 121.240 120.400 0.228 0.000 2.578 43 K HA 0.824 5.143 4.320 -0.001 0.000 0.287 43 K C -1.298 175.536 176.600 0.390 0.000 1.010 43 K CA -0.300 56.129 56.287 0.236 0.000 0.889 43 K CB 1.705 34.292 32.500 0.145 0.000 1.514 43 K HN 0.672 nan 8.250 nan 0.000 0.424 44 T N 1.326 116.106 114.554 0.378 0.000 2.829 44 T HA 0.476 4.826 4.350 -0.001 0.000 0.280 44 T C -0.929 173.985 174.700 0.356 0.000 0.999 44 T CA -0.943 61.381 62.100 0.375 0.000 0.983 44 T CB 0.975 69.981 68.868 0.230 0.000 0.968 44 T HN 0.653 nan 8.240 nan 0.000 0.446 45 R N 0.709 121.272 120.500 0.105 0.000 2.711 45 R HA 0.724 5.063 4.340 -0.001 0.000 0.284 45 R C -1.018 175.233 176.300 -0.082 0.000 0.968 45 R CA -0.789 55.199 56.100 -0.188 0.000 0.924 45 R CB 0.824 30.600 30.300 -0.873 0.000 1.162 45 R HN 0.418 nan 8.270 nan 0.000 0.465 46 T N 3.357 117.863 114.554 -0.079 0.000 2.856 46 T HA 0.369 4.718 4.350 -0.001 0.000 0.292 46 T C 0.075 174.733 174.700 -0.070 0.000 0.980 46 T CA -0.469 61.608 62.100 -0.039 0.000 1.091 46 T CB 0.652 69.508 68.868 -0.019 0.000 0.936 46 T HN 0.309 nan 8.240 nan 0.000 0.503 47 L N 2.093 123.294 121.223 -0.036 0.000 2.333 47 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 47 L C 0.745 177.602 176.870 -0.021 0.000 1.010 47 L CA -0.996 53.821 54.840 -0.037 0.000 0.818 47 L CB 1.643 43.693 42.059 -0.016 0.000 1.306 47 L HN 0.512 nan 8.230 nan 0.000 0.430 48 D N 0.010 120.396 120.400 -0.024 0.000 2.224 48 D HA -0.033 4.606 4.640 -0.001 0.000 0.205 48 D C 0.586 176.881 176.300 -0.008 0.000 0.965 48 D CA 0.891 54.882 54.000 -0.015 0.000 0.852 48 D CB 0.368 41.158 40.800 -0.017 0.000 0.947 48 D HN 0.563 nan 8.370 nan 0.000 0.494 49 S N -1.368 114.328 115.700 -0.007 0.000 2.625 49 S HA 0.285 4.754 4.470 -0.001 0.000 0.271 49 S C -0.790 173.810 174.600 -0.000 0.000 1.161 49 S CA -1.071 57.127 58.200 -0.003 0.000 0.820 49 S CB 2.406 65.603 63.200 -0.005 0.000 1.137 49 S HN -0.038 nan 8.310 nan 0.000 0.470 50 E N 2.033 122.234 120.200 0.001 0.000 2.217 50 E HA 0.345 4.694 4.350 -0.001 0.000 0.279 50 E C -2.177 174.419 176.600 -0.006 0.000 1.068 50 E CA -1.851 54.550 56.400 0.002 0.000 0.882 50 E CB 0.317 30.018 29.700 0.002 0.000 1.039 50 E HN 0.405 nan 8.360 nan 0.000 0.418 51 P HA 0.090 nan 4.420 nan 0.000 0.271 51 P C -0.614 176.670 177.300 -0.026 0.000 1.216 51 P CA -0.150 62.940 63.100 -0.017 0.000 0.776 51 P CB 1.123 32.812 31.700 -0.019 0.000 0.881 52 K N 0.597 120.980 120.400 -0.029 0.000 2.308 52 K HA 0.127 4.446 4.320 -0.001 0.000 0.197 52 K C 0.626 177.197 176.600 -0.048 0.000 1.049 52 K CA 0.728 56.993 56.287 -0.035 0.000 0.991 52 K CB -0.024 32.459 32.500 -0.028 0.000 0.836 52 K HN 0.670 nan 8.250 nan 0.000 0.500 53 C N -3.896 115.376 119.300 -0.048 0.000 3.285 53 C HA 0.403 4.862 4.460 -0.001 0.000 0.320 53 C C 1.635 176.588 174.990 -0.062 0.000 1.411 53 C CA -1.262 57.719 59.018 -0.062 0.000 1.429 53 C CB 0.859 28.568 27.740 -0.051 0.000 1.812 53 C HN -0.014 nan 8.230 nan 0.000 0.454 54 V N 1.044 120.911 119.914 -0.077 0.000 2.469 54 V HA -0.171 3.948 4.120 -0.001 0.000 0.251 54 V C 2.257 178.324 176.094 -0.044 0.000 1.064 54 V CA 2.663 64.918 62.300 -0.075 0.000 1.066 54 V CB -0.657 31.115 31.823 -0.085 0.000 0.667 54 V HN 0.987 nan 8.190 nan 0.000 0.461 55 E N -0.095 120.086 120.200 -0.031 0.000 2.338 55 E HA -0.151 4.198 4.350 -0.001 0.000 0.197 55 E C 2.033 178.626 176.600 -0.011 0.000 1.007 55 E CA 1.012 57.403 56.400 -0.016 0.000 0.849 55 E CB -0.124 29.568 29.700 -0.013 0.000 0.774 55 E HN 0.711 nan 8.360 nan 0.000 0.506 56 E N 0.068 120.258 120.200 -0.017 0.000 2.427 56 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 56 E C 0.059 176.658 176.600 -0.001 0.000 1.028 56 E CA 0.073 56.467 56.400 -0.010 0.000 0.864 56 E CB 0.113 29.804 29.700 -0.015 0.000 0.813 56 E HN 0.267 nan 8.360 nan 0.000 0.514 57 L N 2.886 124.110 121.223 0.001 0.000 2.371 57 L HA 0.204 4.543 4.340 -0.001 0.000 0.272 57 L C -1.907 175.008 176.870 0.075 0.000 1.124 57 L CA -1.950 52.910 54.840 0.033 0.000 0.816 57 L CB 0.169 42.224 42.059 -0.008 0.000 1.129 57 L HN -0.101 nan 8.230 nan 0.000 0.448 58 P HA 0.158 nan 4.420 nan 0.000 0.276 58 P C -0.760 176.664 177.300 0.207 0.000 1.244 58 P CA -0.599 62.561 63.100 0.099 0.000 0.801 58 P CB 0.654 32.364 31.700 0.017 0.000 1.006 59 E N 0.046 120.349 120.200 0.172 0.000 2.422 59 E HA 0.086 4.435 4.350 -0.001 0.000 0.260 59 E C -0.672 176.118 176.600 0.317 0.000 1.108 59 E CA 0.378 56.930 56.400 0.254 0.000 0.943 59 E CB 0.397 30.210 29.700 0.187 0.000 0.961 59 E HN 0.443 nan 8.360 nan 0.000 0.443 60 W N 1.069 122.434 121.300 0.108 0.000 3.307 60 W HA 0.310 4.969 4.660 -0.002 0.000 0.376 60 W C -1.245 175.254 176.519 -0.033 0.000 1.113 60 W CA -0.469 56.847 57.345 -0.047 0.000 1.087 60 W CB 0.757 30.033 29.460 -0.307 0.000 1.511 60 W HN 0.665 nan 8.180 nan 0.000 0.604 61 N N 0.660 119.238 118.700 -0.204 0.000 2.927 61 N HA 0.587 5.326 4.740 -0.001 0.000 0.248 61 N C -1.571 173.594 175.510 -0.575 0.000 1.443 61 N CA -0.462 52.372 53.050 -0.360 0.000 0.870 61 N CB 2.663 40.955 38.487 -0.326 0.000 1.444 61 N HN 0.336 nan 8.380 nan 0.000 0.519 62 F N -2.038 117.566 119.950 -0.576 0.000 2.745 62 F HA 0.479 5.005 4.527 -0.001 0.000 0.316 62 F C -1.225 174.399 175.800 -0.293 0.000 1.155 62 F CA -1.082 56.610 58.000 -0.513 0.000 0.937 62 F CB 0.946 39.543 39.000 -0.671 0.000 1.361 62 F HN 0.294 nan 8.300 nan 0.000 0.472 63 D N 1.020 121.338 120.400 -0.138 0.000 2.435 63 D HA 0.262 4.901 4.640 -0.001 0.000 0.230 63 D C 1.298 177.589 176.300 -0.015 0.000 1.215 63 D CA 0.297 54.221 54.000 -0.128 0.000 0.947 63 D CB 0.950 41.742 40.800 -0.012 0.000 1.048 63 D HN 0.857 nan 8.370 nan 0.000 0.512 64 G N 2.082 110.699 108.800 -0.304 0.000 2.498 64 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 64 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 64 G C 1.462 176.393 174.900 0.052 0.000 1.119 64 G CA 0.930 46.006 45.100 -0.039 0.000 0.766 64 G HN 0.530 nan 8.290 nan 0.000 0.552 65 S N -0.151 115.546 115.700 -0.006 0.000 2.515 65 S HA 0.051 4.520 4.470 -0.001 0.000 0.231 65 S C 1.953 176.577 174.600 0.040 0.000 0.987 65 S CA 1.212 59.417 58.200 0.009 0.000 0.936 65 S CB 0.022 63.209 63.200 -0.022 0.000 0.766 65 S HN 0.125 nan 8.310 nan 0.000 0.528 66 S N 1.189 116.934 115.700 0.075 0.000 2.556 66 S HA 0.149 4.618 4.470 -0.001 0.000 0.216 66 S C 1.238 175.899 174.600 0.102 0.000 0.970 66 S CA 0.464 58.711 58.200 0.079 0.000 0.912 66 S CB 0.412 63.657 63.200 0.076 0.000 0.790 66 S HN 0.886 nan 8.310 nan 0.000 0.504 67 T N -0.993 113.653 114.554 0.153 0.000 3.170 67 T HA 0.408 4.758 4.350 -0.001 0.000 0.288 67 T C 0.504 175.272 174.700 0.113 0.000 0.992 67 T CA -0.328 61.860 62.100 0.147 0.000 0.909 67 T CB -0.414 68.621 68.868 0.280 0.000 1.133 67 T HN 0.168 nan 8.240 nan 0.000 0.530 68 L N 0.327 121.603 121.223 0.088 0.000 3.730 68 L HA -0.241 4.099 4.340 -0.001 0.000 0.410 68 L C 0.926 177.842 176.870 0.077 0.000 1.234 68 L CA 0.763 55.641 54.840 0.064 0.000 0.911 68 L CB -1.654 40.432 42.059 0.045 0.000 1.942 68 L HN 0.508 nan 8.230 nan 0.000 0.860 69 Q N -1.481 118.379 119.800 0.099 0.000 2.245 69 Q HA 0.203 4.542 4.340 -0.001 0.000 0.250 69 Q C 0.690 176.725 176.000 0.059 0.000 0.830 69 Q CA 0.736 56.599 55.803 0.100 0.000 0.950 69 Q CB 1.409 30.254 28.738 0.178 0.000 1.124 69 Q HN 0.652 nan 8.270 nan 0.000 0.502 70 S N -0.829 114.889 115.700 0.030 0.000 2.727 70 S HA 0.424 4.894 4.470 -0.001 0.000 0.278 70 S C -1.344 173.241 174.600 -0.024 0.000 1.186 70 S CA -1.030 57.166 58.200 -0.007 0.000 0.836 70 S CB 1.903 65.075 63.200 -0.046 0.000 1.186 70 S HN -0.077 nan 8.310 nan 0.000 0.499 71 E N 0.112 120.280 120.200 -0.054 0.000 2.204 71 E HA 0.391 4.741 4.350 -0.001 0.000 0.276 71 E C 1.264 177.822 176.600 -0.070 0.000 0.974 71 E CA -0.211 56.154 56.400 -0.057 0.000 0.815 71 E CB 1.365 31.023 29.700 -0.070 0.000 1.119 71 E HN 0.878 nan 8.360 nan 0.000 0.393 72 G N 1.915 110.683 108.800 -0.053 0.000 2.505 72 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 72 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 72 G C 1.380 176.239 174.900 -0.069 0.000 1.145 72 G CA 1.416 46.483 45.100 -0.055 0.000 0.761 72 G HN 0.521 nan 8.290 nan 0.000 0.571 73 S N -0.786 114.870 115.700 -0.073 0.000 2.555 73 S HA 0.052 4.521 4.470 -0.001 0.000 0.230 73 S C 0.990 175.527 174.600 -0.105 0.000 0.978 73 S CA 0.856 59.009 58.200 -0.079 0.000 0.934 73 S CB 0.069 63.226 63.200 -0.071 0.000 0.766 73 S HN 0.304 nan 8.310 nan 0.000 0.533 74 N N 0.656 119.278 118.700 -0.130 0.000 2.700 74 N HA 0.203 4.942 4.740 -0.001 0.000 0.242 74 N C 0.240 175.649 175.510 -0.168 0.000 1.541 74 N CA 0.396 53.345 53.050 -0.168 0.000 0.764 74 N CB 0.844 39.180 38.487 -0.252 0.000 1.319 74 N HN 0.212 nan 8.380 nan 0.000 0.518 75 S N -1.159 114.449 115.700 -0.153 0.000 2.483 75 S HA 0.160 4.629 4.470 -0.001 0.000 0.221 75 S C 0.211 174.660 174.600 -0.251 0.000 1.030 75 S CA -0.021 58.079 58.200 -0.166 0.000 0.925 75 S CB 0.069 63.190 63.200 -0.133 0.000 0.795 75 S HN 0.224 nan 8.310 nan 0.000 0.511 76 D N 2.209 122.448 120.400 -0.269 0.000 2.493 76 D HA 0.377 5.016 4.640 -0.001 0.000 0.240 76 D C -0.314 175.695 176.300 -0.485 0.000 1.142 76 D CA 1.011 54.777 54.000 -0.390 0.000 0.872 76 D CB 0.291 40.883 40.800 -0.347 0.000 1.173 76 D HN 0.350 nan 8.370 nan 0.000 0.467 77 M N 1.412 120.569 119.600 -0.738 0.000 2.530 77 M HA 0.339 4.818 4.480 -0.001 0.000 0.307 77 M C -0.980 174.969 176.300 -0.585 0.000 1.161 77 M CA -0.975 53.919 55.300 -0.676 0.000 0.903 77 M CB 1.729 33.820 32.600 -0.849 0.000 1.711 77 M HN 0.240 nan 8.290 nan 0.000 0.451 78 Y N 1.827 122.050 120.300 -0.129 0.000 2.304 78 Y HA 0.504 5.053 4.550 -0.001 0.000 0.327 78 Y C -0.323 175.645 175.900 0.114 0.000 1.209 78 Y CA -0.196 57.912 58.100 0.013 0.000 1.299 78 Y CB 0.675 39.190 38.460 0.092 0.000 1.249 78 Y HN 0.435 nan 8.280 nan 0.000 0.519 79 L N 3.608 125.004 121.223 0.288 0.000 2.325 79 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 79 L C -1.181 175.898 176.870 0.347 0.000 1.004 79 L CA -0.897 54.106 54.840 0.272 0.000 0.823 79 L CB 1.498 43.672 42.059 0.193 0.000 1.236 79 L HN 0.307 nan 8.230 nan 0.000 0.415 80 V N 4.355 124.466 119.914 0.330 0.000 2.357 80 V HA 0.336 4.456 4.120 -0.001 0.000 0.284 80 V C -2.166 174.045 176.094 0.195 0.000 1.018 80 V CA -1.960 60.490 62.300 0.251 0.000 0.841 80 V CB 1.600 33.566 31.823 0.238 0.000 0.991 80 V HN 0.562 nan 8.190 nan 0.000 0.437 81 P HA 0.114 nan 4.420 nan 0.000 0.262 81 P C 0.269 177.595 177.300 0.043 0.000 1.182 81 P CA 0.428 63.543 63.100 0.025 0.000 0.761 81 P CB 1.020 32.688 31.700 -0.054 0.000 0.795 82 A N 3.083 125.929 122.820 0.044 0.000 1.997 82 A HA 0.627 4.946 4.320 -0.001 0.000 0.198 82 A C 0.629 178.242 177.584 0.048 0.000 1.449 82 A CA 0.951 53.028 52.037 0.066 0.000 0.908 82 A CB 0.022 19.082 19.000 0.101 0.000 0.984 82 A HN 0.562 nan 8.150 nan 0.000 0.487 83 A N -0.405 122.438 122.820 0.038 0.000 2.488 83 A HA 0.677 4.996 4.320 -0.001 0.000 0.298 83 A C -0.846 176.669 177.584 -0.115 0.000 1.044 83 A CA -0.177 51.838 52.037 -0.037 0.000 0.693 83 A CB 0.870 19.933 19.000 0.105 0.000 1.272 83 A HN 0.462 nan 8.150 nan 0.000 0.402 84 M N 2.392 121.788 119.600 -0.339 0.000 2.364 84 M HA 0.832 5.311 4.480 -0.001 0.000 0.334 84 M C -2.007 173.915 176.300 -0.630 0.000 1.107 84 M CA -0.445 54.679 55.300 -0.294 0.000 0.988 84 M CB 1.012 33.493 32.600 -0.197 0.000 1.673 84 M HN 0.645 nan 8.290 nan 0.000 0.441 85 F N 1.555 121.463 119.950 -0.069 0.000 2.620 85 F HA 0.589 5.115 4.527 -0.001 0.000 0.320 85 F C -0.116 175.657 175.800 -0.044 0.000 1.069 85 F CA -0.855 57.101 58.000 -0.073 0.000 0.953 85 F CB 1.645 40.595 39.000 -0.085 0.000 1.322 85 F HN 0.478 nan 8.300 nan 0.000 0.479 86 R N 0.621 121.202 120.500 0.135 0.000 2.490 86 R HA 0.160 4.499 4.340 -0.001 0.000 0.280 86 R C -0.881 175.519 176.300 0.166 0.000 1.077 86 R CA -0.492 55.659 56.100 0.085 0.000 1.065 86 R CB 0.338 30.596 30.300 -0.070 0.000 1.003 86 R HN 0.430 nan 8.270 nan 0.000 0.470 87 D N 3.619 124.128 120.400 0.181 0.000 2.316 87 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 87 D C -1.618 174.715 176.300 0.054 0.000 1.171 87 D CA -2.239 51.844 54.000 0.138 0.000 0.856 87 D CB 1.469 42.375 40.800 0.177 0.000 1.090 87 D HN 0.256 nan 8.370 nan 0.000 0.476 88 P HA -0.007 nan 4.420 nan 0.000 0.236 88 P C 1.023 177.968 177.300 -0.591 0.000 1.177 88 P CA 0.384 63.172 63.100 -0.519 0.000 0.773 88 P CB 0.073 31.383 31.700 -0.649 0.000 0.878 89 F N 0.374 120.314 119.950 -0.017 0.000 2.387 89 F HA 0.205 4.731 4.527 -0.002 0.000 0.294 89 F C 2.405 178.192 175.800 -0.021 0.000 1.093 89 F CA 0.747 58.732 58.000 -0.025 0.000 1.420 89 F CB -0.557 38.453 39.000 0.017 0.000 1.086 89 F HN -0.187 nan 8.300 nan 0.000 0.531 90 R N -0.406 120.173 120.500 0.131 0.000 2.394 90 R HA 0.183 4.522 4.340 -0.001 0.000 0.220 90 R C -0.284 176.048 176.300 0.053 0.000 0.887 90 R CA -0.110 56.049 56.100 0.099 0.000 1.034 90 R CB 0.549 30.931 30.300 0.137 0.000 1.179 90 R HN -0.103 nan 8.270 nan 0.000 0.561 91 K N 0.969 121.387 120.400 0.030 0.000 3.538 91 K HA -0.118 4.201 4.320 -0.001 0.000 0.805 91 K C -1.329 175.382 176.600 0.184 0.000 2.554 91 K CA 0.333 56.668 56.287 0.079 0.000 1.613 91 K CB -0.704 31.803 32.500 0.013 0.000 2.711 91 K HN 0.058 nan 8.250 nan 0.000 0.184 92 D N 2.317 122.876 120.400 0.266 0.000 2.703 92 D HA -0.041 4.598 4.640 -0.001 0.000 0.225 92 D C -1.126 175.230 176.300 0.093 0.000 1.119 92 D CA -0.250 53.836 54.000 0.143 0.000 0.845 92 D CB 0.255 41.121 40.800 0.111 0.000 1.182 92 D HN 0.239 nan 8.370 nan 0.000 0.493 93 P HA 0.018 nan 4.420 nan 0.000 0.257 93 P C -0.396 176.940 177.300 0.061 0.000 1.325 93 P CA -0.196 62.935 63.100 0.053 0.000 0.850 93 P CB 0.390 32.111 31.700 0.035 0.000 1.324 94 N N 1.696 120.448 118.700 0.086 0.000 2.525 94 N HA 0.143 4.882 4.740 -0.001 0.000 0.271 94 N C 0.348 175.922 175.510 0.107 0.000 1.194 94 N CA 0.217 53.325 53.050 0.097 0.000 0.964 94 N CB 1.017 39.571 38.487 0.112 0.000 1.126 94 N HN 0.044 nan 8.380 nan 0.000 0.452 95 K N 1.342 121.805 120.400 0.105 0.000 2.340 95 K HA 0.540 4.860 4.320 -0.001 0.000 0.244 95 K C -0.330 176.346 176.600 0.126 0.000 0.973 95 K CA -0.632 55.713 56.287 0.097 0.000 0.828 95 K CB 1.849 34.376 32.500 0.046 0.000 1.226 95 K HN 0.365 nan 8.250 nan 0.000 0.437 96 L N 1.141 122.443 121.223 0.132 0.000 2.329 96 L HA 0.559 4.898 4.340 -0.001 0.000 0.279 96 L C -0.353 176.563 176.870 0.077 0.000 1.014 96 L CA -1.284 53.630 54.840 0.123 0.000 0.814 96 L CB 1.951 44.111 42.059 0.167 0.000 1.257 96 L HN 0.369 nan 8.230 nan 0.000 0.424 97 V N 2.146 122.051 119.914 -0.016 0.000 2.462 97 V HA 0.434 4.553 4.120 -0.001 0.000 0.288 97 V C -0.864 175.194 176.094 -0.059 0.000 1.020 97 V CA -0.754 61.484 62.300 -0.104 0.000 0.857 97 V CB 1.565 33.137 31.823 -0.418 0.000 1.013 97 V HN 0.594 nan 8.190 nan 0.000 0.431 98 L N 6.185 127.435 121.223 0.045 0.000 2.367 98 L HA 0.712 5.052 4.340 -0.001 0.000 0.275 98 L C 0.021 176.936 176.870 0.076 0.000 1.129 98 L CA 0.857 55.743 54.840 0.076 0.000 0.839 98 L CB 0.616 42.776 42.059 0.168 0.000 1.133 98 L HN 0.961 nan 8.230 nan 0.000 0.453 99 C N 3.424 122.788 119.300 0.107 0.000 2.667 99 C HA 0.520 4.980 4.460 -0.001 0.000 0.323 99 C C -0.097 174.955 174.990 0.103 0.000 1.214 99 C CA -0.913 58.182 59.018 0.128 0.000 1.721 99 C CB 1.732 29.592 27.740 0.199 0.000 2.275 99 C HN 0.780 nan 8.230 nan 0.000 0.491 100 E N 0.602 120.867 120.200 0.107 0.000 2.277 100 E HA 0.504 4.853 4.350 -0.001 0.000 0.274 100 E C -1.073 175.529 176.600 0.003 0.000 1.022 100 E CA -0.313 56.087 56.400 -0.001 0.000 0.853 100 E CB 1.500 31.200 29.700 -0.001 0.000 1.086 100 E HN 0.403 nan 8.360 nan 0.000 0.397 101 V N 3.661 123.461 119.914 -0.189 0.000 2.472 101 V HA 0.409 4.528 4.120 -0.001 0.000 0.290 101 V C -0.632 175.222 176.094 -0.399 0.000 1.037 101 V CA -0.446 61.804 62.300 -0.083 0.000 0.908 101 V CB 0.436 32.280 31.823 0.034 0.000 0.985 101 V HN 0.495 nan 8.190 nan 0.000 0.454 102 F N 1.904 121.907 119.950 0.090 0.000 2.576 102 F HA 0.564 5.090 4.527 -0.001 0.000 0.313 102 F C 0.471 176.330 175.800 0.100 0.000 1.078 102 F CA -1.081 56.956 58.000 0.061 0.000 0.921 102 F CB 1.763 40.772 39.000 0.014 0.000 1.232 102 F HN 0.298 nan 8.300 nan 0.000 0.459 103 K N 0.738 121.264 120.400 0.210 0.000 2.187 103 K HA 0.017 4.336 4.320 -0.001 0.000 0.247 103 K C 0.920 177.615 176.600 0.158 0.000 1.019 103 K CA -0.060 56.303 56.287 0.127 0.000 0.893 103 K CB 0.291 32.800 32.500 0.014 0.000 1.025 103 K HN 0.787 nan 8.250 nan 0.000 0.500 104 Y N 0.865 121.193 120.300 0.046 0.000 2.181 104 Y HA -0.296 4.254 4.550 -0.001 0.000 0.284 104 Y C 1.154 177.135 175.900 0.134 0.000 1.179 104 Y CA 1.740 59.858 58.100 0.030 0.000 1.179 104 Y CB -0.586 37.852 38.460 -0.037 0.000 0.973 104 Y HN 0.625 nan 8.280 nan 0.000 0.519 105 N N 0.396 118.629 118.700 -0.779 0.000 2.322 105 N HA 0.039 4.778 4.740 -0.001 0.000 0.216 105 N C 0.151 175.529 175.510 -0.220 0.000 1.144 105 N CA 0.206 52.949 53.050 -0.512 0.000 0.830 105 N CB -0.172 37.873 38.487 -0.737 0.000 1.034 105 N HN 0.473 nan 8.380 nan 0.000 0.484 106 R N -1.686 118.761 120.500 -0.088 0.000 3.994 106 R HA -0.201 4.139 4.340 -0.001 0.000 0.403 106 R C -0.320 175.950 176.300 -0.050 0.000 1.126 106 R CA 0.696 56.694 56.100 -0.170 0.000 1.143 106 R CB -1.650 28.454 30.300 -0.326 0.000 1.695 106 R HN 0.437 nan 8.270 nan 0.000 0.555 107 R N 1.457 121.963 120.500 0.011 0.000 2.459 107 R HA 0.286 4.625 4.340 -0.001 0.000 0.281 107 R C -2.261 174.099 176.300 0.100 0.000 1.050 107 R CA -1.640 54.478 56.100 0.031 0.000 1.055 107 R CB 0.620 30.882 30.300 -0.063 0.000 1.045 107 R HN -0.206 nan 8.270 nan 0.000 0.495 108 P HA 0.048 nan 4.420 nan 0.000 0.268 108 P C -1.127 176.053 177.300 -0.200 0.000 1.205 108 P CA 0.025 62.912 63.100 -0.354 0.000 0.771 108 P CB 0.884 32.305 31.700 -0.466 0.000 0.858 109 A N 2.787 125.471 122.820 -0.227 0.000 2.466 109 A HA -0.001 4.319 4.320 -0.001 0.000 0.238 109 A C 1.543 179.087 177.584 -0.068 0.000 1.074 109 A CA 0.115 52.098 52.037 -0.090 0.000 0.774 109 A CB -0.144 18.826 19.000 -0.050 0.000 1.015 109 A HN 0.518 nan 8.150 nan 0.000 0.498 110 E N 0.243 120.434 120.200 -0.015 0.000 2.147 110 E HA -0.168 4.181 4.350 -0.001 0.000 0.199 110 E C 1.984 178.586 176.600 0.003 0.000 1.005 110 E CA 2.438 58.838 56.400 0.001 0.000 0.810 110 E CB -0.286 29.427 29.700 0.021 0.000 0.736 110 E HN 0.869 nan 8.360 nan 0.000 0.460 111 T N -2.042 112.515 114.554 0.004 0.000 3.122 111 T HA 0.086 4.435 4.350 -0.001 0.000 0.250 111 T C 0.609 175.300 174.700 -0.014 0.000 1.067 111 T CA -0.281 61.828 62.100 0.016 0.000 0.966 111 T CB -0.179 68.705 68.868 0.027 0.000 1.002 111 T HN -0.124 nan 8.240 nan 0.000 0.542 112 N N 1.941 120.598 118.700 -0.072 0.000 2.549 112 N HA 0.179 4.918 4.740 -0.001 0.000 0.267 112 N C 0.628 176.086 175.510 -0.087 0.000 1.182 112 N CA -0.478 52.490 53.050 -0.137 0.000 1.019 112 N CB -0.226 38.083 38.487 -0.297 0.000 1.380 112 N HN 0.445 nan 8.380 nan 0.000 0.505 113 L N 1.864 123.068 121.223 -0.032 0.000 2.529 113 L HA 0.185 4.524 4.340 -0.001 0.000 0.223 113 L C 2.211 178.997 176.870 -0.141 0.000 1.113 113 L CA 0.008 54.857 54.840 0.015 0.000 0.861 113 L CB -0.067 42.090 42.059 0.163 0.000 1.012 113 L HN 0.448 nan 8.230 nan 0.000 0.461 114 R N -0.063 120.144 120.500 -0.489 0.000 2.115 114 R HA -0.204 4.135 4.340 -0.001 0.000 0.230 114 R C 2.291 178.379 176.300 -0.354 0.000 1.111 114 R CA 1.324 56.870 56.100 -0.922 0.000 0.976 114 R CB -0.122 29.477 30.300 -1.168 0.000 0.870 114 R HN 0.339 nan 8.270 nan 0.000 0.445 115 H N -0.334 118.577 119.070 -0.265 0.000 2.290 115 H HA -0.077 4.478 4.556 -0.001 0.000 0.298 115 H C 1.621 176.911 175.328 -0.063 0.000 1.087 115 H CA 2.716 58.690 56.048 -0.123 0.000 1.291 115 H CB -0.230 29.469 29.762 -0.105 0.000 1.369 115 H HN 0.059 nan 8.280 nan 0.000 0.492 116 T N -0.640 113.872 114.554 -0.070 0.000 2.857 116 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 116 T C 2.348 177.015 174.700 -0.054 0.000 1.048 116 T CA 1.055 63.114 62.100 -0.067 0.000 1.139 116 T CB -0.872 68.017 68.868 0.035 0.000 0.874 116 T HN 0.571 nan 8.240 nan 0.000 0.455 117 C N 1.688 120.965 119.300 -0.038 0.000 2.413 117 C HA -0.046 4.413 4.460 -0.001 0.000 0.276 117 C C 2.725 177.723 174.990 0.013 0.000 1.236 117 C CA 1.225 60.255 59.018 0.019 0.000 1.735 117 C CB -0.925 26.864 27.740 0.083 0.000 2.031 117 C HN 0.597 nan 8.230 nan 0.000 0.474 118 K N 0.031 120.401 120.400 -0.049 0.000 2.063 118 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 118 K C 2.380 178.964 176.600 -0.026 0.000 1.048 118 K CA 1.554 57.828 56.287 -0.022 0.000 0.928 118 K CB -0.277 32.189 32.500 -0.058 0.000 0.713 118 K HN 0.531 nan 8.250 nan 0.000 0.442 119 R N 0.220 120.670 120.500 -0.083 0.000 2.081 119 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 119 R C 2.274 178.568 176.300 -0.010 0.000 1.131 119 R CA 1.351 57.410 56.100 -0.067 0.000 0.960 119 R CB -0.260 29.971 30.300 -0.115 0.000 0.856 119 R HN 0.230 nan 8.270 nan 0.000 0.436 120 I N 0.632 121.208 120.570 0.011 0.000 2.226 120 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 120 I C 2.276 178.438 176.117 0.075 0.000 1.100 120 I CA 1.408 62.737 61.300 0.048 0.000 1.374 120 I CB -0.754 37.285 38.000 0.064 0.000 1.057 120 I HN 0.200 nan 8.210 nan 0.000 0.413 121 M N 0.125 119.781 119.600 0.092 0.000 2.213 121 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 121 M C 1.768 178.120 176.300 0.087 0.000 1.062 121 M CA 1.458 56.834 55.300 0.127 0.000 1.105 121 M CB -1.267 31.430 32.600 0.162 0.000 1.385 121 M HN 0.181 nan 8.290 nan 0.000 0.417 122 D N 0.057 120.490 120.400 0.055 0.000 2.144 122 D HA -0.061 4.578 4.640 -0.001 0.000 0.200 122 D C 1.971 178.285 176.300 0.023 0.000 0.978 122 D CA 0.999 55.020 54.000 0.034 0.000 0.833 122 D CB -0.195 40.616 40.800 0.018 0.000 0.961 122 D HN 0.358 nan 8.370 nan 0.000 0.470 123 M N 0.128 119.744 119.600 0.026 0.000 2.623 123 M HA -0.093 4.386 4.480 -0.001 0.000 0.258 123 M C 1.093 177.405 176.300 0.020 0.000 1.067 123 M CA 0.774 56.087 55.300 0.022 0.000 1.068 123 M CB 0.317 32.934 32.600 0.029 0.000 1.409 123 M HN -0.046 nan 8.290 nan 0.000 0.504 124 V N -4.215 115.712 119.914 0.022 0.000 3.070 124 V HA 0.227 4.346 4.120 -0.001 0.000 0.355 124 V C 1.370 177.434 176.094 -0.050 0.000 1.400 124 V CA 0.133 62.435 62.300 0.005 0.000 1.170 124 V CB -0.596 31.260 31.823 0.055 0.000 1.169 124 V HN 0.310 nan 8.190 nan 0.000 0.554 125 S N 2.058 117.719 115.700 -0.065 0.000 2.400 125 S HA -0.253 4.216 4.470 -0.001 0.000 0.232 125 S C 1.732 176.071 174.600 -0.436 0.000 1.025 125 S CA 1.877 59.994 58.200 -0.139 0.000 0.993 125 S CB -0.901 62.265 63.200 -0.057 0.000 0.808 125 S HN 0.860 nan 8.310 nan 0.000 0.478 126 N N 1.571 120.079 118.700 -0.319 0.000 2.512 126 N HA -0.129 4.611 4.740 -0.001 0.000 0.183 126 N C 1.332 176.616 175.510 -0.377 0.000 1.073 126 N CA 0.796 53.630 53.050 -0.360 0.000 0.911 126 N CB -0.479 37.928 38.487 -0.134 0.000 0.964 126 N HN 0.655 nan 8.380 nan 0.000 0.447 127 Q N -0.346 119.269 119.800 -0.308 0.000 2.356 127 Q HA 0.071 4.410 4.340 -0.001 0.000 0.205 127 Q C -0.521 175.387 176.000 -0.153 0.000 0.901 127 Q CA -0.219 55.475 55.803 -0.182 0.000 0.938 127 Q CB 0.030 28.706 28.738 -0.103 0.000 1.081 127 Q HN 0.439 nan 8.270 nan 0.000 0.517 128 H N 0.695 119.741 119.070 -0.041 0.000 2.496 128 H HA -0.095 4.460 4.556 -0.001 0.000 0.323 128 H C -2.344 172.930 175.328 -0.090 0.000 1.054 128 H CA 0.323 56.359 56.048 -0.019 0.000 1.095 128 H CB -1.397 28.331 29.762 -0.057 0.000 1.595 128 H HN 0.332 nan 8.280 nan 0.000 0.388 129 P HA -0.012 nan 4.420 nan 0.000 0.271 129 P C 0.159 177.519 177.300 0.100 0.000 1.226 129 P CA 0.239 63.338 63.100 -0.001 0.000 0.765 129 P CB 0.567 32.340 31.700 0.122 0.000 0.835 130 W N 3.542 124.680 121.300 -0.270 0.000 2.570 130 W HA 0.505 5.164 4.660 -0.001 0.000 0.337 130 W C -0.428 175.848 176.519 -0.403 0.000 1.067 130 W CA -0.417 56.795 57.345 -0.223 0.000 1.229 130 W CB 0.451 29.836 29.460 -0.124 0.000 1.355 130 W HN 0.229 nan 8.180 nan 0.000 0.555 131 F N 0.581 120.695 119.950 0.274 0.000 2.576 131 F HA 0.715 5.241 4.527 -0.001 0.000 0.313 131 F C 0.621 176.426 175.800 0.009 0.000 1.078 131 F CA -1.284 56.797 58.000 0.135 0.000 0.921 131 F CB 2.219 41.259 39.000 0.067 0.000 1.232 131 F HN 0.317 nan 8.300 nan 0.000 0.459 132 G N 2.665 111.556 108.800 0.151 0.000 2.737 132 G HA2 0.635 4.594 3.960 -0.001 0.000 0.290 132 G HA3 0.635 4.594 3.960 -0.001 0.000 0.290 132 G C -1.426 173.475 174.900 0.001 0.000 1.482 132 G CA -0.646 44.461 45.100 0.012 0.000 1.017 132 G HN 0.469 nan 8.290 nan 0.000 0.529 133 M N 1.679 121.251 119.600 -0.046 0.000 2.294 133 M HA 0.357 4.836 4.480 -0.001 0.000 0.335 133 M C -0.510 175.692 176.300 -0.164 0.000 1.079 133 M CA -0.481 54.751 55.300 -0.114 0.000 0.982 133 M CB 2.786 35.274 32.600 -0.188 0.000 1.651 133 M HN 0.412 nan 8.290 nan 0.000 0.437 134 E N 2.432 122.518 120.200 -0.191 0.000 2.028 134 E HA 0.183 4.532 4.350 -0.001 0.000 0.266 134 E C -0.908 175.442 176.600 -0.417 0.000 0.962 134 E CA -0.510 55.739 56.400 -0.252 0.000 0.784 134 E CB 0.976 30.569 29.700 -0.179 0.000 1.114 134 E HN 0.323 nan 8.360 nan 0.000 0.414 135 Q N 3.061 122.484 119.800 -0.628 0.000 2.323 135 Q HA 0.069 4.409 4.340 -0.001 0.000 0.257 135 Q C -0.823 174.870 176.000 -0.511 0.000 1.022 135 Q CA 0.261 55.601 55.803 -0.771 0.000 0.919 135 Q CB 0.426 28.339 28.738 -1.375 0.000 1.220 135 Q HN 0.345 nan 8.270 nan 0.000 0.427 136 E N 3.219 123.236 120.200 -0.304 0.000 2.277 136 E HA 0.442 4.791 4.350 -0.001 0.000 0.274 136 E C -1.096 175.575 176.600 0.119 0.000 1.022 136 E CA -0.567 55.760 56.400 -0.121 0.000 0.853 136 E CB 0.916 30.521 29.700 -0.158 0.000 1.086 136 E HN 0.639 nan 8.360 nan 0.000 0.397 137 Y N -2.162 118.170 120.300 0.053 0.000 2.624 137 Y HA 0.513 5.062 4.550 -0.002 0.000 0.334 137 Y C -1.104 174.864 175.900 0.113 0.000 1.155 137 Y CA -1.147 57.049 58.100 0.159 0.000 1.046 137 Y CB 1.238 39.870 38.460 0.286 0.000 1.316 137 Y HN 0.197 nan 8.280 nan 0.000 0.457 138 T N 3.600 118.231 114.554 0.128 0.000 2.807 138 T HA 0.499 4.849 4.350 -0.001 0.000 0.279 138 T C -0.578 174.184 174.700 0.103 0.000 0.993 138 T CA -0.703 61.419 62.100 0.036 0.000 0.970 138 T CB 0.988 69.827 68.868 -0.048 0.000 0.950 138 T HN 0.617 nan 8.240 nan 0.000 0.441 139 L N 4.326 125.628 121.223 0.132 0.000 2.360 139 L HA 0.405 4.744 4.340 -0.001 0.000 0.276 139 L C 0.173 177.074 176.870 0.052 0.000 1.121 139 L CA -0.244 54.651 54.840 0.092 0.000 0.845 139 L CB 0.261 42.370 42.059 0.083 0.000 1.143 139 L HN 0.357 nan 8.230 nan 0.000 0.452 140 M N 2.340 121.943 119.600 0.004 0.000 2.456 140 M HA 0.419 4.898 4.480 -0.001 0.000 0.324 140 M C 0.394 176.736 176.300 0.071 0.000 1.124 140 M CA -0.398 54.893 55.300 -0.014 0.000 0.959 140 M CB 1.633 34.192 32.600 -0.068 0.000 1.692 140 M HN 0.569 nan 8.290 nan 0.000 0.444 144 G N 1.586 110.440 108.800 0.090 0.000 2.186 144 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.281 144 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.281 144 G C 0.027 174.937 174.900 0.017 0.000 0.554 144 G CA 0.838 45.954 45.100 0.026 0.000 1.846 144 G HN 0.526 nan 8.290 nan 0.000 0.523 145 H N 0.924 119.918 119.070 -0.127 0.000 2.533 145 H HA 0.504 5.058 4.556 -0.002 0.000 0.343 145 H C -2.239 172.888 175.328 -0.335 0.000 1.160 145 H CA -2.147 53.758 56.048 -0.239 0.000 1.218 145 H CB 1.567 31.232 29.762 -0.162 0.000 1.566 145 H HN 0.034 nan 8.280 nan 0.000 0.522 146 P HA -0.055 nan 4.420 nan 0.000 0.267 146 P C -0.668 176.322 177.300 -0.518 0.000 1.200 146 P CA 0.113 62.654 63.100 -0.932 0.000 0.772 146 P CB 0.142 30.647 31.700 -1.992 0.000 0.855 147 F N 2.486 122.275 119.950 -0.268 0.000 2.538 147 F HA 0.332 4.858 4.527 -0.001 0.000 0.371 147 F C 1.553 177.396 175.800 0.072 0.000 1.087 147 F CA 1.634 59.601 58.000 -0.055 0.000 1.250 147 F CB -0.287 38.717 39.000 0.006 0.000 1.110 147 F HN 0.668 nan 8.300 nan 0.000 0.570 148 G N 3.565 111.837 108.800 -0.879 0.000 2.212 148 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.266 148 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.266 148 G C -0.027 174.645 174.900 -0.380 0.000 0.978 148 G CA 0.039 44.659 45.100 -0.799 0.000 0.632 148 G HN 0.649 nan 8.290 nan 0.000 0.537 149 W N 1.519 122.599 121.300 -0.367 0.000 2.150 149 W HA 0.569 5.227 4.660 -0.003 0.000 0.341 149 W C -1.654 174.767 176.519 -0.163 0.000 1.276 149 W CA -2.067 55.124 57.345 -0.257 0.000 1.238 149 W CB -0.452 28.716 29.460 -0.487 0.000 1.128 149 W HN -0.006 nan 8.180 nan 0.000 0.581 150 P HA -0.000 nan 4.420 nan 0.000 0.266 150 P C -0.178 177.209 177.300 0.145 0.000 1.195 150 P CA -0.161 62.979 63.100 0.066 0.000 0.768 150 P CB 0.606 32.330 31.700 0.040 0.000 0.838 151 S N 3.434 119.173 115.700 0.065 0.000 2.544 151 S HA -0.015 4.454 4.470 -0.001 0.000 0.290 151 S C 0.502 175.068 174.600 -0.058 0.000 1.276 151 S CA -0.098 58.111 58.200 0.014 0.000 1.075 151 S CB -1.028 62.166 63.200 -0.010 0.000 0.849 151 S HN 0.477 nan 8.310 nan 0.000 0.494 152 N N 2.425 120.998 118.700 -0.211 0.000 2.727 152 N HA -0.139 4.600 4.740 -0.001 0.000 0.249 152 N C -0.003 175.414 175.510 -0.156 0.000 1.048 152 N CA 1.494 54.398 53.050 -0.245 0.000 0.714 152 N CB -1.482 36.932 38.487 -0.122 0.000 0.959 152 N HN 1.004 nan 8.380 nan 0.000 0.544 153 G N -2.059 106.657 108.800 -0.139 0.000 2.510 153 G HA2 0.622 4.581 3.960 -0.001 0.000 0.277 153 G HA3 0.622 4.581 3.960 -0.001 0.000 0.277 153 G C -1.809 172.930 174.900 -0.269 0.000 1.223 153 G CA -0.819 44.197 45.100 -0.141 0.000 0.887 153 G HN 0.023 nan 8.290 nan 0.000 0.485 154 F N 1.767 121.764 119.950 0.079 0.000 2.556 154 F HA 0.608 5.134 4.527 -0.001 0.000 0.314 154 F C -1.804 173.868 175.800 -0.213 0.000 1.106 154 F CA -1.412 56.505 58.000 -0.139 0.000 0.911 154 F CB 2.485 41.498 39.000 0.022 0.000 1.190 154 F HN 0.274 nan 8.300 nan 0.000 0.448 155 P HA 0.243 nan 4.420 nan 0.000 0.277 155 P C 0.070 177.445 177.300 0.125 0.000 1.276 155 P CA -0.307 62.705 63.100 -0.147 0.000 0.788 155 P CB 0.516 31.958 31.700 -0.430 0.000 1.114 156 G N 0.177 109.094 108.800 0.195 0.000 2.664 156 G HA2 0.289 4.248 3.960 -0.001 0.000 0.242 156 G HA3 0.289 4.248 3.960 -0.001 0.000 0.242 156 G C -2.335 172.730 174.900 0.275 0.000 1.225 156 G CA -0.676 44.540 45.100 0.194 0.000 0.849 156 G HN 0.370 nan 8.290 nan 0.000 0.581 157 P HA 0.077 nan 4.420 nan 0.000 0.270 157 P C 0.001 177.340 177.300 0.063 0.000 1.223 157 P CA -0.079 63.001 63.100 -0.033 0.000 0.785 157 P CB 0.436 32.066 31.700 -0.116 0.000 0.923 158 Q N 0.311 120.094 119.800 -0.028 0.000 2.386 158 Q HA 0.332 4.672 4.340 -0.001 0.000 0.282 158 Q C 1.078 177.062 176.000 -0.026 0.000 1.050 158 Q CA 1.201 57.068 55.803 0.106 0.000 0.918 158 Q CB 0.094 28.831 28.738 -0.001 0.000 1.266 158 Q HN 0.816 nan 8.270 nan 0.000 0.423 159 G N 1.855 110.631 108.800 -0.041 0.000 4.386 159 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.185 159 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.185 159 G C -1.750 173.054 174.900 -0.160 0.000 1.725 159 G CA -0.104 44.931 45.100 -0.109 0.000 0.941 159 G HN 0.616 nan 8.290 nan 0.000 0.315 160 P HA 0.298 nan 4.420 nan 0.000 0.255 160 P C 0.615 177.710 177.300 -0.343 0.000 1.248 160 P CA 0.520 63.397 63.100 -0.373 0.000 0.807 160 P CB -0.052 31.365 31.700 -0.471 0.000 1.150 161 Y N -1.519 118.751 120.300 -0.051 0.000 2.389 161 Y HA 0.083 4.632 4.550 -0.002 0.000 0.292 161 Y C 1.327 177.143 175.900 -0.140 0.000 1.117 161 Y CA -0.673 57.346 58.100 -0.135 0.000 1.195 161 Y CB -1.290 37.057 38.460 -0.188 0.000 1.076 161 Y HN -0.167 nan 8.280 nan 0.000 0.548 162 Y N 1.104 121.384 120.300 -0.033 0.000 2.881 162 Y HA -0.060 4.489 4.550 -0.001 0.000 0.335 162 Y C 0.937 176.785 175.900 -0.086 0.000 1.263 162 Y CA -0.454 57.595 58.100 -0.084 0.000 1.572 162 Y CB 0.046 38.476 38.460 -0.050 0.000 1.237 162 Y HN 0.357 nan 8.280 nan 0.000 0.568 163 C N 4.384 123.284 119.300 -0.666 0.000 4.056 163 C HA -0.213 4.246 4.460 -0.001 0.000 0.298 163 C C 1.221 176.088 174.990 -0.205 0.000 1.456 163 C CA 0.636 59.366 59.018 -0.481 0.000 2.037 163 C CB -2.491 24.878 27.740 -0.619 0.000 1.295 163 C HN 1.209 nan 8.230 nan 0.000 0.733 164 G N -0.918 107.787 108.800 -0.158 0.000 2.504 164 G HA2 0.540 4.499 3.960 -0.001 0.000 0.288 164 G HA3 0.540 4.499 3.960 -0.001 0.000 0.288 164 G C -0.807 174.097 174.900 0.006 0.000 1.182 164 G CA 0.214 45.277 45.100 -0.062 0.000 0.894 164 G HN 0.863 nan 8.290 nan 0.000 0.521 165 V N -0.217 119.718 119.914 0.035 0.000 2.808 165 V HA 0.899 5.019 4.120 -0.001 0.000 0.308 165 V C 0.155 176.299 176.094 0.083 0.000 1.099 165 V CA 0.928 63.275 62.300 0.078 0.000 0.920 165 V CB 1.443 33.304 31.823 0.063 0.000 1.014 165 V HN 2.218 nan 8.190 nan 0.000 0.425 166 G N 3.909 112.778 108.800 0.116 0.000 2.465 166 G HA2 0.421 4.380 3.960 -0.001 0.000 0.681 166 G HA3 0.421 4.380 3.960 -0.001 0.000 0.681 166 G C 0.435 175.433 174.900 0.163 0.000 1.340 166 G CA -0.183 44.985 45.100 0.114 0.000 0.884 166 G HN 1.884 nan 8.290 nan 0.000 0.650 167 A N 0.051 122.957 122.820 0.144 0.000 2.076 167 A HA 0.091 4.410 4.320 -0.001 0.000 0.220 167 A C 1.839 179.552 177.584 0.215 0.000 1.160 167 A CA 2.492 54.625 52.037 0.160 0.000 0.653 167 A CB -0.301 18.759 19.000 0.101 0.000 0.801 167 A HN 1.343 nan 8.150 nan 0.000 0.455 168 D N -1.760 118.764 120.400 0.207 0.000 2.363 168 D HA 0.043 4.682 4.640 -0.001 0.000 0.214 168 D C 1.348 177.848 176.300 0.333 0.000 1.093 168 D CA 0.076 54.233 54.000 0.260 0.000 0.837 168 D CB -0.058 40.830 40.800 0.146 0.000 0.948 168 D HN 0.578 nan 8.370 nan 0.000 0.507 169 R N 0.090 120.773 120.500 0.306 0.000 2.756 169 R HA 0.377 4.717 4.340 -0.001 0.000 0.170 169 R C 0.431 176.821 176.300 0.150 0.000 0.800 169 R CA 0.078 56.312 56.100 0.222 0.000 1.052 169 R CB 0.118 30.460 30.300 0.071 0.000 1.437 169 R HN 0.063 nan 8.270 nan 0.000 0.607 170 A N 2.754 125.720 122.820 0.244 0.000 2.316 170 A HA 0.503 4.822 4.320 -0.001 0.000 0.311 170 A C -1.165 176.792 177.584 0.622 0.000 1.339 170 A CA -0.355 51.879 52.037 0.328 0.000 0.960 170 A CB -0.085 19.149 19.000 0.392 0.000 1.152 170 A HN 0.158 nan 8.150 nan 0.000 0.547 171 Y N 1.194 121.756 120.300 0.436 0.000 2.454 171 Y HA 0.491 5.042 4.550 0.001 0.000 0.345 171 Y C 1.278 177.582 175.900 0.673 0.000 0.970 171 Y CA -0.516 57.870 58.100 0.476 0.000 1.204 171 Y CB 0.786 39.464 38.460 0.362 0.000 1.122 171 Y HN 1.107 nan 8.280 nan 0.000 0.514 172 G N 2.606 111.770 108.800 0.607 0.000 2.131 172 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.201 172 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.201 172 G C 1.374 176.094 174.900 -0.299 0.000 1.000 172 G CA 0.149 45.323 45.100 0.123 0.000 0.680 172 G HN 0.603 nan 8.290 nan 0.000 0.514 173 R N 0.249 120.642 120.500 -0.178 0.000 2.159 173 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 173 R C 1.955 178.031 176.300 -0.374 0.000 1.131 173 R CA 1.783 57.612 56.100 -0.450 0.000 0.982 173 R CB -0.259 29.992 30.300 -0.082 0.000 0.868 173 R HN 0.430 nan 8.270 nan 0.000 0.453 174 D N 0.690 120.904 120.400 -0.310 0.000 2.133 174 D HA -0.215 4.424 4.640 -0.001 0.000 0.192 174 D C 1.787 177.776 176.300 -0.518 0.000 1.001 174 D CA 1.382 55.166 54.000 -0.360 0.000 0.844 174 D CB -0.192 40.354 40.800 -0.423 0.000 0.944 174 D HN 0.231 nan 8.370 nan 0.000 0.447 175 I N 0.354 120.476 120.570 -0.747 0.000 2.163 175 I HA -0.227 3.943 4.170 -0.001 0.000 0.243 175 I C 2.553 178.493 176.117 -0.294 0.000 1.085 175 I CA 0.731 61.677 61.300 -0.589 0.000 1.347 175 I CB -0.452 37.203 38.000 -0.575 0.000 1.044 175 I HN -0.105 nan 8.210 nan 0.000 0.408 176 V N 0.224 119.906 119.914 -0.387 0.000 2.307 176 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 176 V C 2.508 178.592 176.094 -0.016 0.000 1.045 176 V CA 1.635 63.792 62.300 -0.238 0.000 1.024 176 V CB -0.667 30.815 31.823 -0.568 0.000 0.651 176 V HN 0.388 nan 8.190 nan 0.000 0.449 177 E N 0.528 120.690 120.200 -0.064 0.000 2.058 177 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 177 E C 2.368 178.997 176.600 0.049 0.000 0.997 177 E CA 1.668 58.077 56.400 0.015 0.000 0.801 177 E CB -0.589 29.096 29.700 -0.025 0.000 0.746 177 E HN 0.569 nan 8.360 nan 0.000 0.450 178 A N 1.508 124.355 122.820 0.045 0.000 1.877 178 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 178 A C 2.173 179.801 177.584 0.074 0.000 1.186 178 A CA 1.805 53.896 52.037 0.091 0.000 0.620 178 A CB -0.953 18.184 19.000 0.228 0.000 0.822 178 A HN 0.387 nan 8.150 nan 0.000 0.443 179 H N -2.104 116.954 119.070 -0.020 0.000 2.319 179 H HA -0.236 4.319 4.556 -0.001 0.000 0.297 179 H C 1.991 177.283 175.328 -0.059 0.000 1.097 179 H CA 2.375 58.369 56.048 -0.091 0.000 1.285 179 H CB -0.419 29.226 29.762 -0.196 0.000 1.368 179 H HN 0.666 nan 8.280 nan 0.000 0.495 180 Y N 0.787 121.005 120.300 -0.137 0.000 2.128 180 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 180 Y C 3.073 178.875 175.900 -0.163 0.000 1.154 180 Y CA 1.542 59.549 58.100 -0.155 0.000 1.149 180 Y CB -0.017 38.426 38.460 -0.029 0.000 0.976 180 Y HN 0.137 nan 8.280 nan 0.000 0.505 181 R N 0.898 121.452 120.500 0.089 0.000 2.081 181 R HA -0.146 4.194 4.340 -0.001 0.000 0.235 181 R C 2.170 178.454 176.300 -0.027 0.000 1.131 181 R CA 1.601 57.706 56.100 0.008 0.000 0.960 181 R CB -0.980 29.306 30.300 -0.024 0.000 0.856 181 R HN 0.392 nan 8.270 nan 0.000 0.436 182 A N -0.465 122.291 122.820 -0.107 0.000 1.902 182 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 182 A C 2.535 180.009 177.584 -0.184 0.000 1.181 182 A CA 1.633 53.554 52.037 -0.193 0.000 0.623 182 A CB -1.074 17.761 19.000 -0.275 0.000 0.818 182 A HN 0.540 nan 8.150 nan 0.000 0.443 183 C N -0.796 118.340 119.300 -0.273 0.000 2.446 183 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 183 C C 2.651 177.590 174.990 -0.085 0.000 1.275 183 C CA 0.947 59.803 59.018 -0.269 0.000 1.727 183 C CB -1.511 25.959 27.740 -0.451 0.000 2.010 183 C HN 0.632 nan 8.230 nan 0.000 0.486 184 L N -0.605 120.618 121.223 0.001 0.000 2.012 184 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 184 L C 2.514 179.415 176.870 0.052 0.000 1.073 184 L CA 2.015 56.888 54.840 0.054 0.000 0.748 184 L CB -0.887 41.222 42.059 0.083 0.000 0.891 184 L HN 0.380 nan 8.230 nan 0.000 0.431 185 Y N 0.626 120.890 120.300 -0.061 0.000 2.128 185 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 185 Y C 2.538 178.411 175.900 -0.045 0.000 1.154 185 Y CA 1.493 59.557 58.100 -0.060 0.000 1.149 185 Y CB -0.275 38.129 38.460 -0.094 0.000 0.976 185 Y HN 0.125 nan 8.280 nan 0.000 0.505 186 A N -0.339 122.541 122.820 0.100 0.000 1.948 186 A HA 0.002 4.321 4.320 -0.001 0.000 0.220 186 A C 2.056 179.718 177.584 0.130 0.000 1.177 186 A CA 1.913 53.995 52.037 0.074 0.000 0.636 186 A CB -1.480 17.503 19.000 -0.028 0.000 0.815 186 A HN 1.125 nan 8.150 nan 0.000 0.449 187 G N -2.779 106.075 108.800 0.091 0.000 2.144 187 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 187 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 187 G C 0.090 175.145 174.900 0.258 0.000 0.988 187 G CA -0.007 45.185 45.100 0.153 0.000 0.659 187 G HN 0.856 nan 8.290 nan 0.000 0.522 188 V N 0.836 120.802 119.914 0.087 0.000 2.572 188 V HA 0.253 4.372 4.120 -0.001 0.000 0.291 188 V C 1.294 177.500 176.094 0.186 0.000 1.039 188 V CA 0.467 62.775 62.300 0.014 0.000 1.055 188 V CB 1.527 33.181 31.823 -0.282 0.000 0.969 188 V HN 0.340 nan 8.190 nan 0.000 0.482 189 K N 5.425 126.076 120.400 0.419 0.000 2.278 189 K HA 0.269 4.589 4.320 -0.001 0.000 0.237 189 K C -0.130 176.503 176.600 0.054 0.000 1.229 189 K CA -0.120 56.256 56.287 0.147 0.000 1.155 189 K CB -0.226 32.259 32.500 -0.025 0.000 1.590 189 K HN 0.668 nan 8.250 nan 0.000 0.290 190 I N 1.801 122.382 120.570 0.018 0.000 2.416 190 I HA 0.075 4.244 4.170 -0.001 0.000 0.288 190 I C 0.660 176.761 176.117 -0.026 0.000 1.051 190 I CA 0.163 61.428 61.300 -0.058 0.000 1.375 190 I CB 1.208 39.080 38.000 -0.214 0.000 1.407 190 I HN 0.568 nan 8.210 nan 0.000 0.516 191 A N 5.445 128.245 122.820 -0.032 0.000 2.140 191 A HA 0.655 4.974 4.320 -0.001 0.000 0.209 191 A C 0.768 178.377 177.584 0.042 0.000 1.181 191 A CA 0.616 52.661 52.037 0.013 0.000 0.824 191 A CB 0.040 19.037 19.000 -0.005 0.000 0.879 191 A HN 0.883 nan 8.150 nan 0.000 0.480 192 G N -1.891 106.882 108.800 -0.046 0.000 2.313 192 G HA2 0.510 4.470 3.960 -0.001 0.000 0.296 192 G HA3 0.510 4.470 3.960 -0.001 0.000 0.296 192 G C -0.837 174.028 174.900 -0.059 0.000 1.356 192 G CA 0.191 45.301 45.100 0.017 0.000 0.833 192 G HN 0.937 nan 8.290 nan 0.000 0.552 193 T N -1.407 113.213 114.554 0.109 0.000 2.868 193 T HA 0.806 5.155 4.350 -0.001 0.000 0.306 193 T C -0.957 173.866 174.700 0.205 0.000 1.224 193 T CA -0.675 61.535 62.100 0.182 0.000 1.012 193 T CB 2.286 71.316 68.868 0.271 0.000 1.221 193 T HN 1.766 nan 8.240 nan 0.000 0.499 194 N N -0.316 118.517 118.700 0.221 0.000 2.859 194 N HA 0.475 5.215 4.740 -0.001 0.000 0.250 194 N C -1.220 174.370 175.510 0.134 0.000 1.341 194 N CA -1.012 52.125 53.050 0.145 0.000 0.881 194 N CB 1.697 40.166 38.487 -0.029 0.000 1.516 194 N HN 1.038 nan 8.380 nan 0.000 0.503 195 A N 0.572 123.293 122.820 -0.164 0.000 2.450 195 A HA 0.312 4.631 4.320 -0.001 0.000 0.255 195 A C 0.389 177.705 177.584 -0.447 0.000 1.096 195 A CA -0.036 51.549 52.037 -0.754 0.000 0.778 195 A CB 0.195 18.588 19.000 -1.011 0.000 1.031 195 A HN 0.623 nan 8.150 nan 0.000 0.494 196 E N 1.172 121.133 120.200 -0.397 0.000 2.700 196 E HA 0.330 4.679 4.350 -0.001 0.000 0.253 196 E C 1.289 177.893 176.600 0.006 0.000 1.175 196 E CA -0.548 55.807 56.400 -0.076 0.000 1.010 196 E CB 1.216 30.868 29.700 -0.079 0.000 1.284 196 E HN 0.291 nan 8.360 nan 0.000 0.557 197 V N 0.517 120.494 119.914 0.106 0.000 2.488 197 V HA -0.062 4.058 4.120 -0.001 0.000 0.246 197 V C 1.559 177.744 176.094 0.152 0.000 1.046 197 V CA 1.015 63.397 62.300 0.137 0.000 1.053 197 V CB -0.165 31.695 31.823 0.062 0.000 0.679 197 V HN 0.516 nan 8.190 nan 0.000 0.458 198 M N 2.583 122.248 119.600 0.107 0.000 2.200 198 M HA 0.260 4.739 4.480 -0.001 0.000 0.355 198 M C -2.363 173.892 176.300 -0.076 0.000 1.283 198 M CA -1.714 53.685 55.300 0.166 0.000 1.124 198 M CB 1.284 34.029 32.600 0.242 0.000 1.625 198 M HN -0.017 nan 8.290 nan 0.000 0.463 199 P HA 0.089 nan 4.420 nan 0.000 0.268 199 P C -0.275 177.005 177.300 -0.034 0.000 1.205 199 P CA 0.747 63.443 63.100 -0.674 0.000 0.771 199 P CB 0.754 31.626 31.700 -1.380 0.000 0.858 200 A N 1.155 123.935 122.820 -0.068 0.000 3.383 200 A HA -0.240 4.080 4.320 -0.001 0.000 0.264 200 A C 0.534 178.176 177.584 0.097 0.000 1.154 200 A CA 1.063 53.240 52.037 0.234 0.000 1.179 200 A CB -2.571 16.595 19.000 0.277 0.000 1.133 200 A HN 0.648 nan 8.150 nan 0.000 0.933 201 Q N -1.205 118.495 119.800 -0.166 0.000 2.271 201 Q HA 0.550 4.889 4.340 -0.001 0.000 0.258 201 Q C -0.762 174.923 176.000 -0.525 0.000 0.936 201 Q CA -0.559 55.105 55.803 -0.231 0.000 0.909 201 Q CB 0.770 29.424 28.738 -0.139 0.000 1.253 201 Q HN 0.533 nan 8.270 nan 0.000 0.440 202 W N 1.256 122.253 121.300 -0.505 0.000 3.039 202 W HA 0.486 5.145 4.660 -0.002 0.000 0.354 202 W C -0.841 175.368 176.519 -0.517 0.000 1.206 202 W CA -0.523 56.529 57.345 -0.489 0.000 1.134 202 W CB 1.546 30.695 29.460 -0.518 0.000 1.493 202 W HN 0.555 nan 8.180 nan 0.000 0.591 203 E N 1.095 121.370 120.200 0.125 0.000 2.352 203 E HA 0.489 4.838 4.350 -0.001 0.000 0.280 203 E C -1.836 174.928 176.600 0.274 0.000 0.930 203 E CA -0.691 55.767 56.400 0.097 0.000 0.765 203 E CB 1.795 31.492 29.700 -0.004 0.000 1.219 203 E HN 0.285 nan 8.360 nan 0.000 0.434 204 F N 0.585 120.622 119.950 0.146 0.000 2.588 204 F HA 0.646 5.172 4.527 -0.002 0.000 0.314 204 F C -1.122 174.658 175.800 -0.033 0.000 1.069 204 F CA -0.903 57.115 58.000 0.030 0.000 0.931 204 F CB 1.402 40.419 39.000 0.027 0.000 1.260 204 F HN 0.210 nan 8.300 nan 0.000 0.465 205 Q N 2.952 122.818 119.800 0.110 0.000 2.316 205 Q HA 0.616 4.955 4.340 -0.001 0.000 0.264 205 Q C -1.166 174.883 176.000 0.081 0.000 0.987 205 Q CA -0.586 55.230 55.803 0.022 0.000 0.852 205 Q CB 2.552 31.292 28.738 0.003 0.000 1.287 205 Q HN 0.544 nan 8.270 nan 0.000 0.448 206 I N 2.037 122.636 120.570 0.047 0.000 2.389 206 I HA 0.864 5.033 4.170 -0.001 0.000 0.288 206 I C 0.559 176.663 176.117 -0.022 0.000 0.999 206 I CA -0.085 61.242 61.300 0.044 0.000 1.129 206 I CB 0.623 38.675 38.000 0.086 0.000 1.288 206 I HN 0.769 nan 8.210 nan 0.000 0.444 207 G N 7.768 116.535 108.800 -0.055 0.000 2.339 207 G HA2 0.156 4.115 3.960 -0.001 0.000 0.275 207 G HA3 0.156 4.115 3.960 -0.001 0.000 0.275 207 G C -3.293 171.521 174.900 -0.144 0.000 1.323 207 G CA -0.833 44.205 45.100 -0.103 0.000 0.927 207 G HN 0.303 nan 8.290 nan 0.000 0.486 208 P HA 0.357 nan 4.420 nan 0.000 0.260 208 P C -0.248 176.829 177.300 -0.371 0.000 1.172 208 P CA 0.054 63.007 63.100 -0.245 0.000 0.760 208 P CB 0.330 31.871 31.700 -0.266 0.000 0.773 209 C N 3.617 122.795 119.300 -0.203 0.000 2.345 209 C HA 0.317 4.776 4.460 -0.001 0.000 0.323 209 C C 0.666 175.655 174.990 -0.001 0.000 1.276 209 C CA -0.445 58.464 59.018 -0.183 0.000 1.543 209 C CB 0.181 27.846 27.740 -0.125 0.000 2.211 209 C HN 0.590 nan 8.230 nan 0.000 0.493 210 E N 2.181 122.359 120.200 -0.036 0.000 2.290 210 E HA 0.454 4.803 4.350 -0.001 0.000 0.277 210 E C 1.109 177.884 176.600 0.291 0.000 1.035 210 E CA 0.967 57.499 56.400 0.219 0.000 0.873 210 E CB 0.446 30.289 29.700 0.238 0.000 1.029 210 E HN 0.972 nan 8.360 nan 0.000 0.419 211 G N 4.473 113.524 108.800 0.417 0.000 2.622 211 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.307 211 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.307 211 G C 0.793 175.909 174.900 0.360 0.000 1.226 211 G CA 0.312 45.660 45.100 0.413 0.000 0.997 211 G HN 0.695 nan 8.290 nan 0.000 0.551 212 I N 2.427 123.161 120.570 0.274 0.000 2.700 212 I HA -0.017 4.152 4.170 -0.001 0.000 0.261 212 I C 2.931 179.239 176.117 0.318 0.000 1.219 212 I CA 2.378 63.849 61.300 0.285 0.000 1.463 212 I CB -0.257 37.876 38.000 0.222 0.000 1.092 212 I HN 0.753 nan 8.210 nan 0.000 0.452 213 S N -0.590 115.267 115.700 0.261 0.000 2.453 213 S HA -0.201 4.268 4.470 -0.001 0.000 0.231 213 S C 1.973 176.712 174.600 0.232 0.000 1.005 213 S CA 0.935 59.300 58.200 0.275 0.000 0.949 213 S CB -0.609 62.695 63.200 0.173 0.000 0.774 213 S HN 0.465 nan 8.310 nan 0.000 0.510 214 M N 3.092 122.786 119.600 0.157 0.000 2.065 214 M HA 0.101 4.581 4.480 -0.001 0.000 0.259 214 M C 2.158 178.444 176.300 -0.023 0.000 1.071 214 M CA 2.072 57.407 55.300 0.057 0.000 1.109 214 M CB -1.425 31.196 32.600 0.035 0.000 1.313 214 M HN 0.332 nan 8.290 nan 0.000 0.408 215 G N -0.484 108.255 108.800 -0.101 0.000 2.440 215 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 215 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 215 G C 1.220 176.047 174.900 -0.122 0.000 1.154 215 G CA 1.304 46.106 45.100 -0.497 0.000 0.767 215 G HN 0.510 nan 8.290 nan 0.000 0.552 216 D N -0.086 120.483 120.400 0.283 0.000 2.084 216 D HA -0.056 4.583 4.640 -0.001 0.000 0.196 216 D C 2.174 178.675 176.300 0.336 0.000 0.985 216 D CA 0.816 55.075 54.000 0.432 0.000 0.826 216 D CB -0.528 40.571 40.800 0.498 0.000 0.978 216 D HN 0.440 nan 8.370 nan 0.000 0.456 217 H N -0.289 118.888 119.070 0.179 0.000 2.353 217 H HA -0.083 4.472 4.556 -0.001 0.000 0.300 217 H C 2.159 177.461 175.328 -0.043 0.000 1.090 217 H CA 0.622 56.700 56.048 0.051 0.000 1.327 217 H CB 0.087 29.897 29.762 0.080 0.000 1.383 217 H HN 0.063 nan 8.280 nan 0.000 0.508 218 L N 0.102 121.356 121.223 0.052 0.000 2.072 218 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 218 L C 2.005 178.818 176.870 -0.096 0.000 1.079 218 L CA 1.339 56.129 54.840 -0.083 0.000 0.752 218 L CB -0.724 41.165 42.059 -0.283 0.000 0.906 218 L HN 0.198 nan 8.230 nan 0.000 0.436 219 W N -0.999 120.252 121.300 -0.082 0.000 2.358 219 W HA -0.179 4.480 4.660 -0.002 0.000 0.303 219 W C 2.489 179.023 176.519 0.024 0.000 1.208 219 W CA 1.316 58.646 57.345 -0.025 0.000 1.274 219 W CB -0.353 29.101 29.460 -0.011 0.000 1.138 219 W HN -0.078 nan 8.180 nan 0.000 0.515 220 V N 0.399 120.415 119.914 0.171 0.000 2.427 220 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 220 V C 2.289 178.380 176.094 -0.005 0.000 1.051 220 V CA 1.856 64.147 62.300 -0.014 0.000 1.048 220 V CB -1.434 30.105 31.823 -0.473 0.000 0.666 220 V HN 0.247 nan 8.190 nan 0.000 0.456 221 A N 0.035 122.819 122.820 -0.060 0.000 1.933 221 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 221 A C 2.374 179.998 177.584 0.067 0.000 1.175 221 A CA 1.820 53.813 52.037 -0.073 0.000 0.628 221 A CB -0.445 18.511 19.000 -0.073 0.000 0.814 221 A HN 0.526 nan 8.150 nan 0.000 0.444 222 R N -2.082 118.511 120.500 0.155 0.000 2.075 222 R HA -0.051 4.289 4.340 -0.001 0.000 0.232 222 R C 2.004 178.418 176.300 0.190 0.000 1.126 222 R CA 1.454 57.669 56.100 0.192 0.000 0.963 222 R CB -0.478 29.969 30.300 0.246 0.000 0.858 222 R HN 0.584 nan 8.270 nan 0.000 0.435 223 F N 1.646 121.712 119.950 0.193 0.000 2.102 223 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 223 F C 1.990 177.877 175.800 0.144 0.000 1.105 223 F CA 1.434 59.543 58.000 0.182 0.000 1.239 223 F CB -0.181 38.906 39.000 0.145 0.000 0.991 223 F HN -0.120 nan 8.300 nan 0.000 0.474 224 I N -0.189 120.536 120.570 0.258 0.000 2.151 224 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 224 I C 2.383 178.593 176.117 0.155 0.000 1.080 224 I CA 1.400 62.869 61.300 0.281 0.000 1.339 224 I CB -0.625 37.449 38.000 0.124 0.000 1.039 224 I HN 0.264 nan 8.210 nan 0.000 0.409 225 L N 0.230 121.465 121.223 0.021 0.000 2.046 225 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 225 L C 2.659 179.345 176.870 -0.306 0.000 1.077 225 L CA 1.992 56.676 54.840 -0.260 0.000 0.747 225 L CB -0.835 40.832 42.059 -0.652 0.000 0.896 225 L HN 0.249 nan 8.230 nan 0.000 0.432 226 H N -0.667 118.266 119.070 -0.228 0.000 2.387 226 H HA -0.028 4.527 4.556 -0.002 0.000 0.299 226 H C 2.350 177.455 175.328 -0.372 0.000 1.090 226 H CA 1.151 57.014 56.048 -0.310 0.000 1.332 226 H CB 0.039 29.610 29.762 -0.319 0.000 1.386 226 H HN 0.253 nan 8.280 nan 0.000 0.516 227 R N 0.470 120.730 120.500 -0.400 0.000 2.073 227 R HA -0.037 4.302 4.340 -0.001 0.000 0.229 227 R C 2.481 178.586 176.300 -0.325 0.000 1.120 227 R CA 0.438 56.196 56.100 -0.570 0.000 0.967 227 R CB -0.608 29.007 30.300 -1.142 0.000 0.862 227 R HN 0.150 nan 8.270 nan 0.000 0.436 228 V N 0.258 120.127 119.914 -0.075 0.000 2.295 228 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 228 V C 2.548 178.713 176.094 0.118 0.000 1.049 228 V CA 1.642 64.006 62.300 0.107 0.000 1.024 228 V CB -0.537 31.405 31.823 0.197 0.000 0.648 228 V HN 0.324 nan 8.190 nan 0.000 0.447 229 C N -0.392 118.909 119.300 0.001 0.000 2.413 229 C HA -0.189 4.270 4.460 -0.001 0.000 0.277 229 C C 2.738 177.721 174.990 -0.013 0.000 1.265 229 C CA 1.412 60.425 59.018 -0.009 0.000 1.752 229 C CB -0.944 26.734 27.740 -0.103 0.000 1.998 229 C HN 0.681 nan 8.230 nan 0.000 0.489 230 E N 0.913 121.058 120.200 -0.092 0.000 2.049 230 E HA -0.259 4.090 4.350 -0.001 0.000 0.198 230 E C 1.529 178.052 176.600 -0.129 0.000 1.007 230 E CA 1.747 58.069 56.400 -0.131 0.000 0.809 230 E CB -0.172 29.407 29.700 -0.202 0.000 0.749 230 E HN 0.540 nan 8.360 nan 0.000 0.450 231 D N -0.286 120.016 120.400 -0.163 0.000 2.133 231 D HA -0.188 4.451 4.640 -0.001 0.000 0.195 231 D C 1.566 177.701 176.300 -0.276 0.000 0.997 231 D CA 1.117 54.971 54.000 -0.243 0.000 0.840 231 D CB -0.368 40.234 40.800 -0.331 0.000 0.947 231 D HN 0.248 nan 8.370 nan 0.000 0.452 232 F N -0.421 119.464 119.950 -0.108 0.000 2.780 232 F HA 0.212 4.738 4.527 -0.003 0.000 0.299 232 F C 1.917 177.650 175.800 -0.112 0.000 1.146 232 F CA 0.690 58.626 58.000 -0.107 0.000 1.428 232 F CB 0.111 39.022 39.000 -0.149 0.000 1.115 232 F HN 0.048 nan 8.300 nan 0.000 0.583 233 G N 0.884 109.696 108.800 0.020 0.000 2.147 233 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.244 233 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.244 233 G C 0.083 174.969 174.900 -0.023 0.000 1.005 233 G CA 0.228 45.309 45.100 -0.031 0.000 0.713 233 G HN 0.526 nan 8.290 nan 0.000 0.515 234 V N -2.716 117.170 119.914 -0.046 0.000 3.166 234 V HA 0.928 5.047 4.120 -0.001 0.000 0.317 234 V C 0.376 176.419 176.094 -0.085 0.000 1.136 234 V CA -1.805 60.440 62.300 -0.092 0.000 1.035 234 V CB 2.171 33.820 31.823 -0.291 0.000 1.110 234 V HN 0.318 nan 8.190 nan 0.000 0.450 235 I N 1.127 121.649 120.570 -0.080 0.000 2.608 235 I HA 0.778 4.947 4.170 -0.001 0.000 0.295 235 I C 0.122 176.190 176.117 -0.082 0.000 1.049 235 I CA -0.720 60.533 61.300 -0.078 0.000 1.063 235 I CB 1.981 39.937 38.000 -0.074 0.000 1.248 235 I HN 0.991 nan 8.210 nan 0.000 0.424 236 A N 3.484 126.245 122.820 -0.099 0.000 2.304 236 A HA 0.721 5.040 4.320 -0.001 0.000 0.323 236 A C -0.365 177.064 177.584 -0.257 0.000 1.195 236 A CA -0.434 51.509 52.037 -0.155 0.000 0.826 236 A CB 1.233 20.017 19.000 -0.359 0.000 1.184 236 A HN 0.596 nan 8.150 nan 0.000 0.496 237 T N 1.667 116.106 114.554 -0.192 0.000 2.792 237 T HA 0.557 4.906 4.350 -0.001 0.000 0.280 237 T C -0.649 173.986 174.700 -0.110 0.000 0.990 237 T CA -0.318 61.663 62.100 -0.198 0.000 0.960 237 T CB -0.063 68.752 68.868 -0.087 0.000 0.939 237 T HN 0.348 nan 8.240 nan 0.000 0.439 238 F N 2.042 122.029 119.950 0.061 0.000 2.645 238 F HA 0.329 4.856 4.527 -0.001 0.000 0.300 238 F C 1.018 176.822 175.800 0.007 0.000 1.115 238 F CA -1.458 56.556 58.000 0.024 0.000 1.355 238 F CB -0.733 38.261 39.000 -0.010 0.000 1.026 238 F HN 0.548 nan 8.300 nan 0.000 0.536 239 D N 2.755 123.230 120.400 0.126 0.000 2.533 239 D HA -0.021 4.619 4.640 -0.001 0.000 0.236 239 D C -1.225 175.121 176.300 0.077 0.000 1.137 239 D CA -0.905 53.144 54.000 0.081 0.000 0.867 239 D CB 1.100 41.922 40.800 0.036 0.000 1.170 239 D HN -0.036 nan 8.370 nan 0.000 0.474 240 P HA -0.097 nan 4.420 nan 0.000 0.223 240 P C -0.142 177.196 177.300 0.063 0.000 1.151 240 P CA 0.989 64.124 63.100 0.059 0.000 0.787 240 P CB 0.277 32.011 31.700 0.056 0.000 0.788 241 K N 0.133 120.570 120.400 0.062 0.000 2.984 241 K HA 0.245 4.564 4.320 -0.001 0.000 0.211 241 K C -2.100 174.537 176.600 0.061 0.000 1.174 241 K CA -1.573 54.759 56.287 0.074 0.000 0.978 241 K CB 0.676 33.225 32.500 0.082 0.000 1.212 241 K HN -0.199 nan 8.250 nan 0.000 0.589 242 P HA -0.048 nan 4.420 nan 0.000 0.219 242 P C 0.053 177.348 177.300 -0.009 0.000 1.150 242 P CA 0.662 63.756 63.100 -0.009 0.000 0.814 242 P CB 0.363 32.028 31.700 -0.059 0.000 0.787 243 I N 1.816 122.411 120.570 0.040 0.000 2.389 243 I HA 0.326 4.495 4.170 -0.001 0.000 0.288 243 I C -2.432 173.831 176.117 0.244 0.000 0.999 243 I CA -3.529 57.834 61.300 0.106 0.000 1.129 243 I CB 1.086 39.113 38.000 0.046 0.000 1.288 243 I HN -0.160 nan 8.210 nan 0.000 0.444 244 P HA 0.347 nan 4.420 nan 0.000 0.272 244 P C 0.556 178.045 177.300 0.315 0.000 1.230 244 P CA 0.571 63.807 63.100 0.227 0.000 0.788 244 P CB 1.073 32.876 31.700 0.172 0.000 0.949 245 G N 1.992 110.918 108.800 0.209 0.000 2.603 245 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.245 245 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.245 245 G C -0.085 174.860 174.900 0.076 0.000 1.195 245 G CA -0.275 44.909 45.100 0.141 0.000 0.953 245 G HN 0.533 nan 8.290 nan 0.000 0.566 246 N N 1.584 120.234 118.700 -0.084 0.000 3.052 246 N HA 0.373 5.112 4.740 -0.001 0.000 0.302 246 N C -1.244 173.902 175.510 -0.606 0.000 1.332 246 N CA 0.205 53.072 53.050 -0.305 0.000 1.129 246 N CB -0.334 37.907 38.487 -0.410 0.000 1.436 246 N HN 0.403 nan 8.380 nan 0.000 0.536 247 W N -0.159 121.189 121.300 0.080 0.000 2.883 247 W HA 0.335 4.994 4.660 -0.001 0.000 0.335 247 W C 0.365 176.934 176.519 0.085 0.000 1.083 247 W CA -0.970 56.446 57.345 0.117 0.000 1.233 247 W CB 0.646 30.249 29.460 0.237 0.000 1.412 247 W HN -0.042 nan 8.180 nan 0.000 0.490 248 N N 1.204 120.061 118.700 0.261 0.000 2.293 248 N HA 0.169 4.909 4.740 -0.001 0.000 0.253 248 N C 0.501 176.100 175.510 0.148 0.000 1.248 248 N CA 0.919 54.060 53.050 0.151 0.000 0.845 248 N CB 0.595 39.152 38.487 0.117 0.000 1.073 248 N HN 0.625 nan 8.380 nan 0.000 0.464 249 G N 0.945 109.807 108.800 0.104 0.000 2.563 249 G HA2 0.604 4.563 3.960 -0.001 0.000 0.283 249 G HA3 0.604 4.563 3.960 -0.001 0.000 0.283 249 G C -1.134 173.801 174.900 0.058 0.000 1.309 249 G CA -0.126 45.026 45.100 0.086 0.000 1.022 249 G HN 0.739 nan 8.290 nan 0.000 0.501 250 A N -0.840 122.007 122.820 0.044 0.000 2.353 250 A HA 0.810 5.129 4.320 -0.001 0.000 0.299 250 A C 0.210 177.784 177.584 -0.016 0.000 1.089 250 A CA 0.092 52.134 52.037 0.008 0.000 0.736 250 A CB 1.455 20.473 19.000 0.030 0.000 1.195 250 A HN 1.400 nan 8.150 nan 0.000 0.447 251 G N -0.802 107.947 108.800 -0.085 0.000 2.667 251 G HA2 0.497 4.456 3.960 -0.001 0.000 0.310 251 G HA3 0.497 4.456 3.960 -0.001 0.000 0.310 251 G C -0.734 174.013 174.900 -0.256 0.000 1.259 251 G CA -0.398 44.634 45.100 -0.113 0.000 1.019 251 G HN 1.167 nan 8.290 nan 0.000 0.496 252 C N 1.363 120.524 119.300 -0.231 0.000 3.169 252 C HA 0.471 4.931 4.460 -0.001 0.000 0.232 252 C C 0.308 175.189 174.990 -0.182 0.000 1.316 252 C CA -0.817 58.019 59.018 -0.303 0.000 1.545 252 C CB -2.274 25.258 27.740 -0.347 0.000 1.785 252 C HN 0.746 nan 8.230 nan 0.000 0.454 253 H N 1.675 120.663 119.070 -0.136 0.000 3.001 253 H HA 0.170 4.726 4.556 -0.001 0.000 0.334 253 H C 0.436 175.712 175.328 -0.087 0.000 1.034 253 H CA 0.466 56.465 56.048 -0.083 0.000 1.420 253 H CB 0.633 30.380 29.762 -0.024 0.000 1.405 253 H HN 0.444 nan 8.280 nan 0.000 0.593 254 T N 4.512 119.109 114.554 0.071 0.000 2.864 254 T HA 0.149 4.498 4.350 -0.001 0.000 0.310 254 T C -0.046 174.721 174.700 0.111 0.000 1.040 254 T CA -1.013 61.108 62.100 0.036 0.000 0.977 254 T CB 0.258 69.089 68.868 -0.062 0.000 0.976 254 T HN 0.559 nan 8.240 nan 0.000 0.459 255 N N 2.556 121.326 118.700 0.116 0.000 2.518 255 N HA 0.513 5.252 4.740 -0.001 0.000 0.283 255 N C -1.249 174.351 175.510 0.149 0.000 1.119 255 N CA -0.329 52.787 53.050 0.110 0.000 0.983 255 N CB 1.480 39.970 38.487 0.005 0.000 1.139 255 N HN 0.426 nan 8.380 nan 0.000 0.465 256 F N 1.249 121.070 119.950 -0.215 0.000 2.588 256 F HA 0.345 4.871 4.527 -0.001 0.000 0.318 256 F C -1.102 174.511 175.800 -0.312 0.000 1.155 256 F CA -0.965 56.838 58.000 -0.327 0.000 0.967 256 F CB 1.053 39.831 39.000 -0.370 0.000 1.236 256 F HN 0.437 nan 8.300 nan 0.000 0.455 257 S N 2.728 118.084 115.700 -0.574 0.000 2.546 257 S HA 0.834 5.304 4.470 -0.001 0.000 0.274 257 S C -0.643 173.543 174.600 -0.690 0.000 1.121 257 S CA -0.387 57.450 58.200 -0.607 0.000 0.887 257 S CB 1.737 64.787 63.200 -0.251 0.000 1.094 257 S HN 0.889 nan 8.310 nan 0.000 0.474 258 T N -1.211 112.993 114.554 -0.583 0.000 2.937 258 T HA 0.475 4.824 4.350 -0.001 0.000 0.283 258 T C 1.032 175.482 174.700 -0.416 0.000 1.012 258 T CA -0.851 60.993 62.100 -0.427 0.000 0.997 258 T CB 1.385 70.069 68.868 -0.306 0.000 1.136 258 T HN 0.807 nan 8.240 nan 0.000 0.551 259 K N 0.241 120.427 120.400 -0.357 0.000 2.074 259 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 259 K C 2.296 178.730 176.600 -0.277 0.000 1.048 259 K CA 1.610 57.704 56.287 -0.322 0.000 0.926 259 K CB -0.886 31.517 32.500 -0.161 0.000 0.713 259 K HN 0.696 nan 8.250 nan 0.000 0.444 260 A N 1.138 123.778 122.820 -0.301 0.000 1.898 260 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 260 A C 2.109 179.559 177.584 -0.224 0.000 1.181 260 A CA 1.708 53.524 52.037 -0.369 0.000 0.620 260 A CB -0.461 18.096 19.000 -0.739 0.000 0.819 260 A HN 0.396 nan 8.150 nan 0.000 0.442 261 M N -1.041 118.453 119.600 -0.178 0.000 2.358 261 M HA -0.127 4.352 4.480 -0.001 0.000 0.264 261 M C 2.151 178.417 176.300 -0.058 0.000 1.064 261 M CA 1.249 56.520 55.300 -0.048 0.000 1.093 261 M CB -0.228 32.333 32.600 -0.065 0.000 1.401 261 M HN 0.337 nan 8.290 nan 0.000 0.440 262 R N -0.097 120.320 120.500 -0.138 0.000 2.173 262 R HA 0.099 4.438 4.340 -0.001 0.000 0.208 262 R C 0.454 176.708 176.300 -0.077 0.000 1.035 262 R CA 0.275 56.302 56.100 -0.121 0.000 1.004 262 R CB 0.070 30.221 30.300 -0.249 0.000 0.917 262 R HN 0.455 nan 8.270 nan 0.000 0.462 263 E N 1.443 121.592 120.200 -0.084 0.000 2.410 263 E HA -0.021 4.328 4.350 -0.001 0.000 0.255 263 E C -0.239 176.358 176.600 -0.006 0.000 1.194 263 E CA -0.314 56.059 56.400 -0.046 0.000 0.955 263 E CB 0.465 30.131 29.700 -0.056 0.000 0.988 263 E HN -0.028 nan 8.360 nan 0.000 0.461 264 E N 1.393 121.595 120.200 0.004 0.000 2.568 264 E HA -0.133 4.216 4.350 -0.001 0.000 0.262 264 E C -0.178 176.443 176.600 0.034 0.000 0.961 264 E CA 0.433 56.843 56.400 0.016 0.000 0.945 264 E CB -0.077 29.631 29.700 0.013 0.000 0.924 264 E HN 0.540 nan 8.360 nan 0.000 0.467 265 N N 0.535 119.253 118.700 0.029 0.000 2.741 265 N HA -0.215 4.524 4.740 -0.001 0.000 0.251 265 N C 0.997 176.551 175.510 0.073 0.000 1.112 265 N CA 0.607 53.676 53.050 0.033 0.000 0.750 265 N CB -1.024 37.477 38.487 0.023 0.000 1.119 265 N HN 0.665 nan 8.380 nan 0.000 0.561 266 G N 0.084 108.938 108.800 0.088 0.000 2.498 266 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 266 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 266 G C 1.364 176.341 174.900 0.129 0.000 1.119 266 G CA 0.759 45.954 45.100 0.157 0.000 0.766 266 G HN 0.329 nan 8.290 nan 0.000 0.552 267 L N 0.849 122.100 121.223 0.047 0.000 2.189 267 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 267 L C 2.550 179.401 176.870 -0.031 0.000 1.097 267 L CA 2.227 57.072 54.840 0.009 0.000 0.764 267 L CB -0.406 41.644 42.059 -0.015 0.000 0.900 267 L HN 0.256 nan 8.230 nan 0.000 0.436 268 K N -1.361 118.990 120.400 -0.081 0.000 2.032 268 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 268 K C 2.077 178.509 176.600 -0.280 0.000 1.048 268 K CA 2.246 58.395 56.287 -0.231 0.000 0.927 268 K CB -0.391 31.875 32.500 -0.390 0.000 0.712 268 K HN 0.438 nan 8.250 nan 0.000 0.441 269 Y N 0.683 120.964 120.300 -0.031 0.000 2.373 269 Y HA -0.053 4.496 4.550 -0.001 0.000 0.293 269 Y C 2.054 177.940 175.900 -0.023 0.000 1.129 269 Y CA 0.664 58.748 58.100 -0.027 0.000 1.226 269 Y CB -0.109 38.331 38.460 -0.033 0.000 1.000 269 Y HN 0.025 nan 8.280 nan 0.000 0.549 270 I N 0.220 120.854 120.570 0.106 0.000 2.113 270 I HA -0.314 3.856 4.170 -0.001 0.000 0.238 270 I C 2.151 178.180 176.117 -0.145 0.000 1.070 270 I CA 1.689 63.013 61.300 0.040 0.000 1.332 270 I CB -0.414 37.639 38.000 0.087 0.000 1.044 270 I HN 0.226 nan 8.210 nan 0.000 0.402 271 E N 0.335 120.468 120.200 -0.112 0.000 2.130 271 E HA -0.307 4.042 4.350 -0.001 0.000 0.196 271 E C 2.066 178.598 176.600 -0.113 0.000 0.998 271 E CA 1.520 57.844 56.400 -0.127 0.000 0.806 271 E CB -0.114 29.527 29.700 -0.098 0.000 0.738 271 E HN 0.470 nan 8.360 nan 0.000 0.459 272 E N 0.364 120.513 120.200 -0.086 0.000 2.072 272 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 272 E C 2.018 178.609 176.600 -0.015 0.000 0.985 272 E CA 0.952 57.323 56.400 -0.049 0.000 0.801 272 E CB -0.049 29.633 29.700 -0.030 0.000 0.750 272 E HN 0.232 nan 8.360 nan 0.000 0.452 273 A N 1.003 123.823 122.820 0.000 0.000 1.902 273 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 273 A C 2.156 179.699 177.584 -0.068 0.000 1.181 273 A CA 1.259 53.326 52.037 0.049 0.000 0.623 273 A CB -0.589 18.535 19.000 0.206 0.000 0.818 273 A HN 0.342 nan 8.150 nan 0.000 0.443 274 I N -0.488 119.925 120.570 -0.261 0.000 2.286 274 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 274 I C 2.506 178.588 176.117 -0.059 0.000 1.115 274 I CA 1.687 62.872 61.300 -0.193 0.000 1.392 274 I CB -0.259 37.594 38.000 -0.244 0.000 1.065 274 I HN 0.478 nan 8.210 nan 0.000 0.418 275 E N 1.882 122.036 120.200 -0.077 0.000 2.051 275 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 275 E C 2.027 178.567 176.600 -0.099 0.000 0.991 275 E CA 1.734 58.086 56.400 -0.082 0.000 0.799 275 E CB -0.099 29.563 29.700 -0.064 0.000 0.748 275 E HN 0.282 nan 8.360 nan 0.000 0.449 276 K N -0.006 120.362 120.400 -0.053 0.000 2.063 276 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 276 K C 2.276 178.832 176.600 -0.073 0.000 1.048 276 K CA 1.557 57.823 56.287 -0.035 0.000 0.928 276 K CB -0.288 32.232 32.500 0.034 0.000 0.713 276 K HN 0.201 nan 8.250 nan 0.000 0.442 277 L N 1.112 122.291 121.223 -0.074 0.000 2.131 277 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 277 L C 2.567 179.159 176.870 -0.464 0.000 1.092 277 L CA 1.372 56.127 54.840 -0.142 0.000 0.759 277 L CB -0.670 41.424 42.059 0.057 0.000 0.903 277 L HN 0.301 nan 8.230 nan 0.000 0.435 278 S N -0.657 114.607 115.700 -0.727 0.000 2.419 278 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 278 S C 1.736 175.959 174.600 -0.629 0.000 1.016 278 S CA 0.670 58.097 58.200 -1.289 0.000 0.974 278 S CB -0.170 62.556 63.200 -0.790 0.000 0.786 278 S HN 0.320 nan 8.310 nan 0.000 0.492 279 K N 0.791 120.995 120.400 -0.327 0.000 2.426 279 K HA 0.249 4.568 4.320 -0.001 0.000 0.193 279 K C 0.855 177.405 176.600 -0.083 0.000 1.028 279 K CA 0.227 56.415 56.287 -0.164 0.000 1.047 279 K CB 0.023 32.459 32.500 -0.108 0.000 0.821 279 K HN 0.384 nan 8.250 nan 0.000 0.513 280 R N -0.096 120.364 120.500 -0.065 0.000 2.698 280 R HA 0.089 4.429 4.340 -0.001 0.000 0.422 280 R C 0.824 177.236 176.300 0.186 0.000 1.073 280 R CA -0.008 56.140 56.100 0.081 0.000 1.054 280 R CB 0.105 30.474 30.300 0.115 0.000 1.373 280 R HN 0.127 nan 8.270 nan 0.000 0.593 281 H N 0.505 119.589 119.070 0.023 0.000 2.321 281 H HA -0.059 4.496 4.556 -0.001 0.000 0.300 281 H C 1.661 177.060 175.328 0.117 0.000 1.087 281 H CA 1.830 57.935 56.048 0.096 0.000 1.319 281 H CB 0.621 30.461 29.762 0.130 0.000 1.379 281 H HN 0.093 nan 8.280 nan 0.000 0.501 282 Q N -0.607 119.239 119.800 0.077 0.000 2.119 282 Q HA -0.171 4.169 4.340 -0.001 0.000 0.201 282 Q C 2.099 178.089 176.000 -0.016 0.000 0.972 282 Q CA 1.339 57.139 55.803 -0.005 0.000 0.847 282 Q CB -0.670 28.110 28.738 0.070 0.000 0.903 282 Q HN 0.605 nan 8.270 nan 0.000 0.433 283 Y N 1.397 121.673 120.300 -0.041 0.000 2.081 283 Y HA -0.294 4.256 4.550 -0.001 0.000 0.280 283 Y C 2.288 178.063 175.900 -0.207 0.000 1.163 283 Y CA 1.951 60.007 58.100 -0.074 0.000 1.135 283 Y CB -0.368 38.083 38.460 -0.014 0.000 0.970 283 Y HN 0.283 nan 8.280 nan 0.000 0.498 284 H N -0.884 118.002 119.070 -0.307 0.000 2.353 284 H HA -0.161 4.394 4.556 -0.001 0.000 0.300 284 H C 2.317 177.078 175.328 -0.944 0.000 1.090 284 H CA 1.593 57.173 56.048 -0.781 0.000 1.327 284 H CB -0.034 29.304 29.762 -0.707 0.000 1.383 284 H HN 0.316 nan 8.280 nan 0.000 0.508 285 I N 1.137 121.430 120.570 -0.461 0.000 2.208 285 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 285 I C 2.376 178.384 176.117 -0.181 0.000 1.097 285 I CA 1.248 62.382 61.300 -0.276 0.000 1.363 285 I CB -0.748 37.107 38.000 -0.242 0.000 1.051 285 I HN 0.233 nan 8.210 nan 0.000 0.413 286 R N 0.461 120.824 120.500 -0.228 0.000 2.148 286 R HA -0.035 4.304 4.340 -0.001 0.000 0.227 286 R C 2.174 178.351 176.300 -0.205 0.000 1.103 286 R CA 1.220 57.209 56.100 -0.186 0.000 0.983 286 R CB -0.228 29.959 30.300 -0.189 0.000 0.874 286 R HN 0.335 nan 8.270 nan 0.000 0.451 287 A N -0.176 122.448 122.820 -0.325 0.000 2.119 287 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 287 A C 0.913 178.567 177.584 0.116 0.000 1.152 287 A CA 0.731 52.652 52.037 -0.193 0.000 0.708 287 A CB -0.018 18.768 19.000 -0.358 0.000 0.805 287 A HN 0.227 nan 8.150 nan 0.000 0.460 288 Y N 0.199 120.444 120.300 -0.093 0.000 2.458 288 Y HA 0.256 4.806 4.550 -0.001 0.000 0.256 288 Y C -0.134 175.745 175.900 -0.035 0.000 1.159 288 Y CA -0.782 57.289 58.100 -0.049 0.000 1.261 288 Y CB -0.052 38.402 38.460 -0.011 0.000 1.119 288 Y HN 0.651 nan 8.280 nan 0.000 0.524 289 D N -3.599 116.868 120.400 0.112 0.000 2.599 289 D HA 0.306 4.946 4.640 -0.001 0.000 0.252 289 D C -2.748 173.585 176.300 0.054 0.000 1.232 289 D CA -1.988 52.051 54.000 0.065 0.000 0.819 289 D CB 1.698 42.535 40.800 0.061 0.000 1.401 289 D HN -0.320 nan 8.370 nan 0.000 0.429 290 P HA 0.016 nan 4.420 nan 0.000 0.226 290 P C 0.315 177.643 177.300 0.046 0.000 1.153 290 P CA 0.805 63.942 63.100 0.062 0.000 0.777 290 P CB 0.209 31.959 31.700 0.082 0.000 0.794 291 K N -0.886 119.538 120.400 0.041 0.000 2.437 291 K HA 0.307 4.626 4.320 -0.001 0.000 0.205 291 K C 0.867 177.480 176.600 0.022 0.000 1.026 291 K CA 0.428 56.734 56.287 0.032 0.000 1.153 291 K CB -0.246 32.274 32.500 0.034 0.000 0.863 291 K HN 0.063 nan 8.250 nan 0.000 0.502 292 G N 0.929 109.738 108.800 0.014 0.000 2.179 292 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.257 292 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.257 292 G C 0.684 175.579 174.900 -0.007 0.000 1.010 292 G CA 0.546 45.642 45.100 -0.008 0.000 0.736 292 G HN 0.566 nan 8.290 nan 0.000 0.513 293 G N -1.435 107.373 108.800 0.013 0.000 2.617 293 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.197 293 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.197 293 G C 1.255 176.175 174.900 0.033 0.000 1.017 293 G CA 0.415 45.527 45.100 0.020 0.000 0.713 293 G HN 1.053 nan 8.290 nan 0.000 0.481 294 L N 1.105 122.346 121.223 0.031 0.000 2.187 294 L HA 0.027 4.366 4.340 -0.001 0.000 0.213 294 L C 2.376 179.270 176.870 0.041 0.000 1.100 294 L CA 1.676 56.537 54.840 0.035 0.000 0.765 294 L CB -0.361 41.717 42.059 0.031 0.000 0.904 294 L HN 0.160 nan 8.230 nan 0.000 0.437 295 D N -0.216 120.210 120.400 0.044 0.000 2.091 295 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 295 D C 1.971 178.304 176.300 0.054 0.000 0.980 295 D CA 0.932 54.961 54.000 0.048 0.000 0.831 295 D CB -0.296 40.534 40.800 0.050 0.000 0.987 295 D HN 0.133 nan 8.370 nan 0.000 0.460 296 N N 0.757 119.493 118.700 0.059 0.000 2.258 296 N HA -0.120 4.619 4.740 -0.001 0.000 0.187 296 N C 1.528 177.078 175.510 0.067 0.000 1.012 296 N CA 0.972 54.063 53.050 0.069 0.000 0.870 296 N CB -0.212 38.325 38.487 0.083 0.000 0.977 296 N HN 0.100 nan 8.380 nan 0.000 0.434 297 A N 0.579 123.434 122.820 0.059 0.000 2.076 297 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 297 A C 2.152 179.770 177.584 0.057 0.000 1.160 297 A CA 1.075 53.147 52.037 0.057 0.000 0.653 297 A CB -0.258 18.771 19.000 0.050 0.000 0.801 297 A HN 0.297 nan 8.150 nan 0.000 0.455 298 R N -1.549 118.985 120.500 0.057 0.000 2.246 298 R HA 0.073 4.412 4.340 -0.001 0.000 0.199 298 R C 2.270 178.609 176.300 0.065 0.000 0.984 298 R CA 1.010 57.146 56.100 0.060 0.000 1.015 298 R CB -0.041 30.294 30.300 0.058 0.000 0.930 298 R HN 0.606 nan 8.270 nan 0.000 0.475 299 R N 0.636 121.176 120.500 0.066 0.000 2.142 299 R HA 0.138 4.477 4.340 -0.001 0.000 0.204 299 R C 0.528 176.868 176.300 0.066 0.000 1.059 299 R CA 0.241 56.383 56.100 0.069 0.000 1.055 299 R CB 0.320 30.662 30.300 0.070 0.000 0.976 299 R HN 0.053 nan 8.270 nan 0.000 0.483 300 L N 3.635 124.899 121.223 0.070 0.000 2.437 300 L HA 0.136 4.475 4.340 -0.001 0.000 0.243 300 L C -0.070 176.835 176.870 0.060 0.000 1.346 300 L CA -0.168 54.714 54.840 0.070 0.000 1.233 300 L CB 0.177 42.291 42.059 0.090 0.000 1.436 300 L HN 0.208 nan 8.230 nan 0.000 0.416 301 T N -1.053 113.531 114.554 0.049 0.000 2.753 301 T HA 0.552 4.901 4.350 -0.001 0.000 0.297 301 T C 0.842 175.558 174.700 0.027 0.000 0.981 301 T CA 0.095 62.217 62.100 0.037 0.000 0.956 301 T CB 1.334 70.222 68.868 0.033 0.000 0.936 301 T HN 0.630 nan 8.240 nan 0.000 0.463 307 S N 3.541 119.242 115.700 0.003 0.000 2.579 307 S HA 0.376 4.846 4.470 -0.001 0.000 0.275 307 S C 0.263 174.884 174.600 0.034 0.000 1.345 307 S CA -0.672 57.529 58.200 0.002 0.000 1.031 307 S CB 0.526 63.720 63.200 -0.010 0.000 0.892 307 S HN 0.726 nan 8.310 nan 0.000 0.529 308 N N 1.027 119.746 118.700 0.032 0.000 2.472 308 N HA 0.128 4.867 4.740 -0.001 0.000 0.277 308 N C 0.900 176.471 175.510 0.101 0.000 1.081 308 N CA -0.483 52.599 53.050 0.055 0.000 0.973 308 N CB 0.685 39.194 38.487 0.036 0.000 1.105 308 N HN 0.812 nan 8.380 nan 0.000 0.470 309 I N 3.762 124.404 120.570 0.119 0.000 2.185 309 I HA -0.359 3.810 4.170 -0.001 0.000 0.246 309 I C 0.955 177.257 176.117 0.308 0.000 1.088 309 I CA 1.630 63.035 61.300 0.174 0.000 1.347 309 I CB 0.060 38.128 38.000 0.114 0.000 1.041 309 I HN 0.641 nan 8.210 nan 0.000 0.415 310 N N -0.099 118.731 118.700 0.217 0.000 2.463 310 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 310 N C -0.608 174.971 175.510 0.115 0.000 1.078 310 N CA 0.266 53.451 53.050 0.225 0.000 0.902 310 N CB 0.214 38.777 38.487 0.126 0.000 0.970 310 N HN 0.251 nan 8.380 nan 0.000 0.451 311 D N 0.173 120.586 120.400 0.020 0.000 2.303 311 D HA 0.131 4.770 4.640 -0.001 0.000 0.236 311 D C -1.099 175.033 176.300 -0.279 0.000 1.068 311 D CA -0.402 53.532 54.000 -0.109 0.000 0.830 311 D CB 0.932 41.710 40.800 -0.036 0.000 1.109 311 D HN 0.021 nan 8.370 nan 0.000 0.496 312 F N 2.199 121.845 119.950 -0.507 0.000 2.404 312 F HA 0.429 4.955 4.527 -0.001 0.000 0.339 312 F C -0.040 175.657 175.800 -0.172 0.000 1.105 312 F CA -0.286 57.461 58.000 -0.421 0.000 1.087 312 F CB 0.811 39.574 39.000 -0.394 0.000 1.143 312 F HN 0.257 nan 8.300 nan 0.000 0.491 313 S N 4.243 119.564 115.700 -0.631 0.000 2.556 313 S HA 0.927 5.396 4.470 -0.001 0.000 0.271 313 S C -1.238 173.023 174.600 -0.564 0.000 1.135 313 S CA -0.751 57.225 58.200 -0.373 0.000 0.858 313 S CB 1.490 64.577 63.200 -0.189 0.000 1.114 313 S HN 1.111 nan 8.310 nan 0.000 0.468 314 A N 0.449 123.119 122.820 -0.250 0.000 2.449 314 A HA 1.019 5.338 4.320 -0.001 0.000 0.302 314 A C -0.048 177.482 177.584 -0.089 0.000 1.048 314 A CA -0.377 51.558 52.037 -0.170 0.000 0.708 314 A CB 1.465 20.428 19.000 -0.062 0.000 1.274 314 A HN 1.916 nan 8.150 nan 0.000 0.410 315 G N -0.440 108.315 108.800 -0.076 0.000 2.646 315 G HA2 0.679 4.638 3.960 -0.001 0.000 0.291 315 G HA3 0.679 4.638 3.960 -0.001 0.000 0.291 315 G C -0.572 174.302 174.900 -0.043 0.000 1.445 315 G CA 0.109 45.178 45.100 -0.053 0.000 0.814 315 G HN 2.041 nan 8.290 nan 0.000 0.495 316 V N -0.191 119.701 119.914 -0.037 0.000 2.637 316 V HA 0.510 4.629 4.120 -0.001 0.000 0.296 316 V C 1.422 177.497 176.094 -0.031 0.000 1.046 316 V CA 1.011 63.291 62.300 -0.033 0.000 1.066 316 V CB 0.576 32.380 31.823 -0.032 0.000 0.968 316 V HN 2.860 nan 8.190 nan 0.000 0.483 317 A N 3.253 126.057 122.820 -0.028 0.000 2.869 317 A HA -0.270 4.049 4.320 -0.001 0.000 0.272 317 A C 0.845 178.411 177.584 -0.031 0.000 1.332 317 A CA 1.574 53.597 52.037 -0.024 0.000 0.939 317 A CB -2.590 16.398 19.000 -0.020 0.000 1.018 317 A HN 1.474 nan 8.150 nan 0.000 0.696 318 N N -0.060 118.616 118.700 -0.040 0.000 2.439 318 N HA 0.290 5.029 4.740 -0.001 0.000 0.243 318 N C 0.797 176.270 175.510 -0.061 0.000 1.088 318 N CA -0.278 52.742 53.050 -0.050 0.000 0.940 318 N CB 0.200 38.653 38.487 -0.056 0.000 1.180 318 N HN 0.487 nan 8.380 nan 0.000 0.505 319 R N 1.197 121.662 120.500 -0.058 0.000 2.313 319 R HA 0.132 4.471 4.340 -0.001 0.000 0.199 319 R C 0.669 176.927 176.300 -0.070 0.000 0.958 319 R CA 0.256 56.315 56.100 -0.069 0.000 1.047 319 R CB 0.352 30.619 30.300 -0.055 0.000 0.955 319 R HN 0.356 nan 8.270 nan 0.000 0.481 320 S N -0.151 115.509 115.700 -0.066 0.000 2.524 320 S HA 0.236 4.706 4.470 -0.001 0.000 0.215 320 S C 0.378 174.934 174.600 -0.074 0.000 0.986 320 S CA -0.243 57.921 58.200 -0.060 0.000 0.911 320 S CB 0.763 63.932 63.200 -0.052 0.000 0.805 320 S HN 0.355 nan 8.310 nan 0.000 0.501 321 A N 0.733 123.495 122.820 -0.095 0.000 2.271 321 A HA 0.626 4.945 4.320 -0.001 0.000 0.288 321 A C 1.250 178.742 177.584 -0.153 0.000 1.094 321 A CA -0.388 51.568 52.037 -0.136 0.000 0.828 321 A CB 0.378 19.291 19.000 -0.145 0.000 1.091 321 A HN 0.235 nan 8.150 nan 0.000 0.493 322 S N -0.215 115.342 115.700 -0.239 0.000 2.355 322 S HA 0.008 4.477 4.470 -0.001 0.000 0.222 322 S C 0.638 175.142 174.600 -0.160 0.000 1.031 322 S CA 0.916 58.988 58.200 -0.214 0.000 0.993 322 S CB -0.230 62.713 63.200 -0.428 0.000 0.859 322 S HN 0.554 nan 8.310 nan 0.000 0.453 323 I N 1.654 122.080 120.570 -0.240 0.000 2.378 323 I HA 0.451 4.621 4.170 -0.001 0.000 0.291 323 I C 0.040 176.126 176.117 -0.051 0.000 0.992 323 I CA -0.591 60.674 61.300 -0.058 0.000 1.154 323 I CB 1.313 39.302 38.000 -0.019 0.000 1.315 323 I HN 0.099 nan 8.210 nan 0.000 0.448 324 R N 6.625 127.135 120.500 0.016 0.000 2.387 324 R HA 0.634 4.973 4.340 -0.001 0.000 0.314 324 R C -1.093 175.247 176.300 0.067 0.000 0.958 324 R CA -0.518 55.587 56.100 0.009 0.000 0.846 324 R CB 1.263 31.551 30.300 -0.020 0.000 1.147 324 R HN 0.575 nan 8.270 nan 0.000 0.447 325 I N 7.084 127.669 120.570 0.025 0.000 2.301 325 I HA 0.272 4.441 4.170 -0.001 0.000 0.292 325 I C -1.971 174.120 176.117 -0.043 0.000 1.046 325 I CA -2.433 58.871 61.300 0.007 0.000 1.282 325 I CB 1.447 39.439 38.000 -0.013 0.000 1.409 325 I HN 0.440 nan 8.210 nan 0.000 0.484 326 P HA 0.032 nan 4.420 nan 0.000 0.267 326 P C 0.747 178.001 177.300 -0.076 0.000 1.200 326 P CA -0.182 62.865 63.100 -0.089 0.000 0.772 326 P CB 0.608 32.211 31.700 -0.163 0.000 0.855 327 R N 1.603 122.080 120.500 -0.038 0.000 2.112 327 R HA -0.182 4.157 4.340 -0.001 0.000 0.242 327 R C 1.590 177.872 176.300 -0.031 0.000 1.137 327 R CA 2.609 58.693 56.100 -0.027 0.000 0.944 327 R CB -1.063 29.232 30.300 -0.009 0.000 0.857 327 R HN 0.486 nan 8.270 nan 0.000 0.435 328 T N 0.472 115.009 114.554 -0.028 0.000 2.759 328 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 328 T C 1.877 176.552 174.700 -0.043 0.000 1.042 328 T CA 1.493 63.580 62.100 -0.020 0.000 1.140 328 T CB -0.179 68.690 68.868 0.002 0.000 0.864 328 T HN 0.069 nan 8.240 nan 0.000 0.455 329 V N 1.329 121.185 119.914 -0.097 0.000 2.358 329 V HA -0.079 4.041 4.120 -0.001 0.000 0.246 329 V C 2.852 178.909 176.094 -0.063 0.000 1.047 329 V CA 1.901 64.134 62.300 -0.112 0.000 1.035 329 V CB -1.405 30.283 31.823 -0.225 0.000 0.658 329 V HN 0.581 nan 8.190 nan 0.000 0.452 330 G N -0.738 108.028 108.800 -0.056 0.000 2.453 330 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 330 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 330 G C 1.463 176.347 174.900 -0.027 0.000 1.201 330 G CA 0.679 45.756 45.100 -0.038 0.000 0.784 330 G HN 0.440 nan 8.290 nan 0.000 0.545 331 Q N 0.615 120.402 119.800 -0.022 0.000 2.029 331 Q HA -0.159 4.180 4.340 -0.001 0.000 0.209 331 Q C 2.360 178.354 176.000 -0.010 0.000 0.999 331 Q CA 1.771 57.567 55.803 -0.013 0.000 0.857 331 Q CB -0.548 28.185 28.738 -0.007 0.000 0.926 331 Q HN 0.654 nan 8.270 nan 0.000 0.415 332 E N 0.377 120.572 120.200 -0.009 0.000 2.427 332 E HA -0.027 4.322 4.350 -0.001 0.000 0.196 332 E C -0.077 176.521 176.600 -0.003 0.000 1.028 332 E CA -0.105 56.294 56.400 -0.002 0.000 0.864 332 E CB 0.118 29.821 29.700 0.005 0.000 0.813 332 E HN 0.255 nan 8.360 nan 0.000 0.514 333 K N 0.589 120.983 120.400 -0.011 0.000 3.129 333 K HA -0.222 4.097 4.320 -0.001 0.000 0.273 333 K C -0.533 176.067 176.600 0.000 0.000 1.123 333 K CA 1.013 57.294 56.287 -0.009 0.000 0.800 333 K CB -1.654 30.842 32.500 -0.008 0.000 1.238 333 K HN 0.301 nan 8.250 nan 0.000 0.492 334 K N -2.413 117.986 120.400 -0.002 0.000 2.625 334 K HA 0.623 4.942 4.320 -0.001 0.000 0.284 334 K C 0.077 176.679 176.600 0.002 0.000 0.984 334 K CA -0.556 55.736 56.287 0.008 0.000 0.865 334 K CB 1.994 34.501 32.500 0.012 0.000 1.468 334 K HN 0.112 nan 8.250 nan 0.000 0.407 335 G N 0.594 109.406 108.800 0.020 0.000 2.013 335 G HA2 0.065 4.025 3.960 -0.001 0.000 0.076 335 G HA3 0.065 4.025 3.960 -0.001 0.000 0.076 335 G C -1.750 173.231 174.900 0.136 0.000 1.053 335 G CA -0.047 45.100 45.100 0.078 0.000 1.230 335 G HN 1.160 nan 8.290 nan 0.000 0.431 336 Y N -0.355 119.961 120.300 0.027 0.000 2.644 336 Y HA 0.843 5.392 4.550 -0.001 0.000 0.338 336 Y C -0.523 175.450 175.900 0.122 0.000 1.119 336 Y CA -1.688 56.412 58.100 0.001 0.000 1.060 336 Y CB 1.031 39.467 38.460 -0.041 0.000 1.294 336 Y HN 1.144 nan 8.280 nan 0.000 0.472 337 F N -0.907 119.147 119.950 0.174 0.000 2.598 337 F HA 0.742 5.268 4.527 -0.001 0.000 0.327 337 F C -0.820 175.151 175.800 0.286 0.000 1.057 337 F CA -1.333 56.742 58.000 0.124 0.000 0.957 337 F CB 2.036 41.088 39.000 0.087 0.000 1.278 337 F HN 0.680 nan 8.300 nan 0.000 0.484 338 E N 1.334 121.744 120.200 0.348 0.000 2.145 338 E HA 0.132 4.481 4.350 -0.001 0.000 0.270 338 E C -1.729 175.026 176.600 0.257 0.000 0.906 338 E CA -0.708 55.833 56.400 0.236 0.000 0.761 338 E CB 1.077 30.872 29.700 0.159 0.000 1.116 338 E HN 0.687 nan 8.360 nan 0.000 0.408 339 D N 4.176 124.711 120.400 0.224 0.000 2.347 339 D HA 0.136 4.775 4.640 -0.001 0.000 0.235 339 D C 0.366 176.722 176.300 0.093 0.000 1.149 339 D CA -0.136 53.998 54.000 0.224 0.000 0.850 339 D CB 0.671 41.648 40.800 0.295 0.000 1.061 339 D HN 0.477 nan 8.370 nan 0.000 0.487 340 R N 2.556 123.062 120.500 0.010 0.000 2.317 340 R HA 0.149 4.488 4.340 -0.001 0.000 0.208 340 R C 1.688 178.027 176.300 0.066 0.000 0.914 340 R CA 0.078 56.097 56.100 -0.134 0.000 1.060 340 R CB 0.672 30.785 30.300 -0.312 0.000 1.015 340 R HN 0.303 nan 8.270 nan 0.000 0.498 341 R N 0.562 121.144 120.500 0.137 0.000 2.093 341 R HA 0.022 4.361 4.340 -0.001 0.000 0.224 341 R C -1.603 174.798 176.300 0.169 0.000 1.101 341 R CA 0.199 56.431 56.100 0.221 0.000 0.979 341 R CB -1.155 29.396 30.300 0.418 0.000 0.877 341 R HN 0.079 nan 8.270 nan 0.000 0.441 342 P HA -0.064 nan 4.420 nan 0.000 0.262 342 P C -0.222 177.039 177.300 -0.065 0.000 1.182 342 P CA 0.572 63.536 63.100 -0.226 0.000 0.761 342 P CB 0.933 32.334 31.700 -0.498 0.000 0.795 343 S N 3.283 118.970 115.700 -0.023 0.000 2.573 343 S HA 0.215 4.684 4.470 -0.001 0.000 0.277 343 S C 1.671 176.218 174.600 -0.088 0.000 1.346 343 S CA 0.095 58.286 58.200 -0.015 0.000 1.034 343 S CB 0.143 63.357 63.200 0.024 0.000 0.879 343 S HN 0.450 nan 8.310 nan 0.000 0.528 344 A N 3.379 126.156 122.820 -0.072 0.000 2.024 344 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 344 A C 1.657 179.149 177.584 -0.155 0.000 1.164 344 A CA 1.817 53.776 52.037 -0.129 0.000 0.643 344 A CB -0.795 18.194 19.000 -0.018 0.000 0.806 344 A HN 0.971 nan 8.150 nan 0.000 0.451 345 N N 0.058 118.738 118.700 -0.033 0.000 2.268 345 N HA 0.030 4.769 4.740 -0.001 0.000 0.204 345 N C 0.514 175.996 175.510 -0.046 0.000 1.124 345 N CA 0.313 53.370 53.050 0.011 0.000 0.838 345 N CB -1.759 36.800 38.487 0.121 0.000 0.994 345 N HN 0.563 nan 8.380 nan 0.000 0.489 346 C N -0.024 119.203 119.300 -0.122 0.000 2.741 346 C HA 0.257 4.716 4.460 -0.001 0.000 0.403 346 C C 0.530 175.411 174.990 -0.181 0.000 1.282 346 C CA -1.185 57.759 59.018 -0.123 0.000 2.053 346 C CB -0.042 27.584 27.740 -0.189 0.000 2.731 346 C HN 0.412 nan 8.230 nan 0.000 0.680 347 D N 3.950 124.316 120.400 -0.055 0.000 2.313 347 D HA 0.314 4.954 4.640 -0.001 0.000 0.239 347 D C -1.070 175.146 176.300 -0.140 0.000 1.142 347 D CA -2.120 51.885 54.000 0.008 0.000 0.847 347 D CB 1.538 42.521 40.800 0.304 0.000 1.082 347 D HN 0.480 nan 8.370 nan 0.000 0.480 348 P HA -0.128 nan 4.420 nan 0.000 0.222 348 P C 1.426 178.553 177.300 -0.289 0.000 1.147 348 P CA 0.645 63.484 63.100 -0.434 0.000 0.790 348 P CB 0.094 31.414 31.700 -0.634 0.000 0.780 349 F N 0.747 120.717 119.950 0.033 0.000 2.134 349 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 349 F C 2.937 178.730 175.800 -0.012 0.000 1.097 349 F CA 1.393 59.415 58.000 0.037 0.000 1.264 349 F CB -1.640 37.439 39.000 0.131 0.000 1.001 349 F HN -0.014 nan 8.300 nan 0.000 0.479 350 S N -0.082 115.724 115.700 0.176 0.000 2.355 350 S HA -0.122 4.347 4.470 -0.001 0.000 0.222 350 S C 2.258 176.884 174.600 0.044 0.000 1.031 350 S CA 1.351 59.607 58.200 0.093 0.000 0.993 350 S CB -0.553 62.700 63.200 0.088 0.000 0.859 350 S HN 0.075 nan 8.310 nan 0.000 0.453 351 V N 2.013 121.920 119.914 -0.012 0.000 2.295 351 V HA -0.157 3.963 4.120 -0.001 0.000 0.246 351 V C 2.916 178.957 176.094 -0.089 0.000 1.049 351 V CA 2.230 64.515 62.300 -0.025 0.000 1.024 351 V CB -1.619 30.041 31.823 -0.272 0.000 0.648 351 V HN 0.833 nan 8.190 nan 0.000 0.447 352 T N -1.789 112.594 114.554 -0.285 0.000 2.812 352 T HA -0.220 4.129 4.350 -0.001 0.000 0.264 352 T C 1.765 176.360 174.700 -0.175 0.000 1.042 352 T CA 1.558 63.322 62.100 -0.560 0.000 1.140 352 T CB -0.347 67.905 68.868 -1.026 0.000 0.870 352 T HN 0.570 nan 8.240 nan 0.000 0.445 353 E N 1.627 121.805 120.200 -0.036 0.000 2.058 353 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 353 E C 2.493 179.147 176.600 0.089 0.000 0.997 353 E CA 1.186 57.621 56.400 0.058 0.000 0.801 353 E CB -0.496 29.250 29.700 0.077 0.000 0.746 353 E HN 0.626 nan 8.360 nan 0.000 0.450 354 A N 1.013 123.876 122.820 0.072 0.000 1.883 354 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 354 A C 2.226 179.937 177.584 0.211 0.000 1.186 354 A CA 1.455 53.531 52.037 0.064 0.000 0.624 354 A CB -0.793 18.069 19.000 -0.231 0.000 0.822 354 A HN 0.326 nan 8.150 nan 0.000 0.444 355 L N -0.469 120.900 121.223 0.243 0.000 2.079 355 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 355 L C 2.395 179.365 176.870 0.166 0.000 1.081 355 L CA 0.811 55.787 54.840 0.227 0.000 0.752 355 L CB -0.486 41.496 42.059 -0.128 0.000 0.896 355 L HN 0.340 nan 8.230 nan 0.000 0.433 356 I N -0.345 120.311 120.570 0.143 0.000 2.233 356 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 356 I C 2.679 178.908 176.117 0.186 0.000 1.093 356 I CA 1.341 62.761 61.300 0.200 0.000 1.380 356 I CB -1.094 37.026 38.000 0.200 0.000 1.067 356 I HN 0.248 nan 8.210 nan 0.000 0.413 357 R N 0.096 120.688 120.500 0.155 0.000 2.103 357 R HA -0.161 4.178 4.340 -0.001 0.000 0.242 357 R C 2.272 178.637 176.300 0.108 0.000 1.142 357 R CA 2.108 58.274 56.100 0.110 0.000 0.960 357 R CB -0.548 29.805 30.300 0.089 0.000 0.858 357 R HN 0.359 nan 8.270 nan 0.000 0.439 358 T N -0.297 114.368 114.554 0.185 0.000 2.809 358 T HA -0.085 4.264 4.350 -0.001 0.000 0.260 358 T C 1.965 176.778 174.700 0.188 0.000 1.039 358 T CA 1.144 63.359 62.100 0.193 0.000 1.141 358 T CB -0.066 69.030 68.868 0.380 0.000 0.869 358 T HN 0.359 nan 8.240 nan 0.000 0.437 359 C N 0.334 119.796 119.300 0.269 0.000 2.512 359 C HA 0.388 4.847 4.460 -0.001 0.000 0.276 359 C C 2.423 177.562 174.990 0.248 0.000 1.368 359 C CA -0.020 59.180 59.018 0.304 0.000 1.755 359 C CB -0.842 27.217 27.740 0.532 0.000 2.008 359 C HN 0.472 nan 8.230 nan 0.000 0.511 360 L N -0.744 120.615 121.223 0.228 0.000 2.624 360 L HA 0.238 4.577 4.340 -0.001 0.000 0.222 360 L C 1.826 178.765 176.870 0.114 0.000 1.046 360 L CA 0.627 55.571 54.840 0.174 0.000 0.872 360 L CB -0.317 41.863 42.059 0.201 0.000 1.190 360 L HN 0.203 nan 8.230 nan 0.000 0.487 361 L N 0.014 121.300 121.223 0.105 0.000 2.592 361 L HA 0.132 4.471 4.340 -0.001 0.000 0.227 361 L C 0.121 177.021 176.870 0.049 0.000 1.127 361 L CA -0.055 54.826 54.840 0.068 0.000 0.884 361 L CB -0.195 41.901 42.059 0.061 0.000 1.065 361 L HN 0.345 nan 8.230 nan 0.000 0.457 362 N N 1.040 119.775 118.700 0.058 0.000 2.735 362 N HA -0.191 4.548 4.740 -0.001 0.000 0.248 362 N C -0.056 175.457 175.510 0.005 0.000 1.083 362 N CA 0.834 53.906 53.050 0.036 0.000 0.703 362 N CB -1.318 37.188 38.487 0.032 0.000 1.005 362 N HN 0.538 nan 8.380 nan 0.000 0.550 363 E N 0.206 120.399 120.200 -0.010 0.000 2.383 363 E HA 0.368 4.717 4.350 -0.001 0.000 0.264 363 E C 0.944 177.485 176.600 -0.098 0.000 1.050 363 E CA 0.206 56.569 56.400 -0.060 0.000 0.896 363 E CB 0.767 30.413 29.700 -0.090 0.000 0.982 363 E HN 0.430 nan 8.360 nan 0.000 0.424 364 T N -1.334 113.157 114.554 -0.105 0.000 2.865 364 T HA 0.704 5.054 4.350 -0.001 0.000 0.294 364 T C 0.326 174.958 174.700 -0.114 0.000 1.119 364 T CA -0.287 61.750 62.100 -0.104 0.000 1.007 364 T CB 1.742 70.575 68.868 -0.058 0.000 1.225 364 T HN 0.813 nan 8.240 nan 0.000 0.515 365 G N 0.000 108.746 108.800 -0.091 0.000 5.446 365 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 365 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 365 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 365 G HN 0.000 nan 8.290 nan 0.000 0.925