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 2ixi_1_B DATA FIRST_RESID -2 DATA SEQUENCE SMSMKATRLA IPDVILFEPR VFGDDRGFFF ESYNQRAFEE ACGHPVSFVQ DATA SEQUENCE DNHSRSARGV LRGLHYQIRQ AQGKLVRATL GEVFDVAVDL RRGSPTFGQW DATA SEQUENCE VGERLSAENK RQMWIPAGFA HGFVVLSEYA EFLYKTTDFW APEHERCIVW DATA SEQUENCE NDPELKIDWP LQDAPLLSEK DRQGKAFADA DCFP 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.601 174.600 0.002 0.000 1.055 -2 S CA 0.000 58.218 58.200 0.031 0.000 1.107 -2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 -1 M N 1.207 120.794 119.600 -0.022 0.000 2.849 -1 M HA 0.826 5.306 4.480 -0.000 0.000 0.299 -1 M C 0.018 176.291 176.300 -0.046 0.000 1.223 -1 M CA -0.461 54.809 55.300 -0.049 0.000 0.856 -1 M CB 1.952 34.496 32.600 -0.093 0.000 1.680 -1 M HN 0.170 nan 8.290 nan 0.000 0.506 0 S N -0.127 115.542 115.700 -0.051 0.000 2.636 0 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 0 S C -1.294 173.290 174.600 -0.027 0.000 1.159 0 S CA -0.858 57.327 58.200 -0.025 0.000 0.815 0 S CB 1.509 64.712 63.200 0.004 0.000 1.130 0 S HN 0.728 nan 8.310 nan 0.000 0.471 1 M N 2.707 122.312 119.600 0.008 0.000 2.248 1 M HA 0.190 4.670 4.480 -0.000 0.000 0.343 1 M C -1.018 175.302 176.300 0.032 0.000 1.243 1 M CA 0.929 56.251 55.300 0.037 0.000 1.025 1 M CB -0.561 32.095 32.600 0.092 0.000 1.759 1 M HN 0.584 nan 8.290 nan 0.000 0.452 2 K N 3.541 123.958 120.400 0.027 0.000 2.221 2 K HA 0.733 5.053 4.320 -0.000 0.000 0.258 2 K C -1.104 175.473 176.600 -0.038 0.000 0.944 2 K CA -0.623 55.656 56.287 -0.013 0.000 0.823 2 K CB 1.896 34.371 32.500 -0.042 0.000 1.113 2 K HN 0.746 nan 8.250 nan 0.000 0.431 3 A N 1.867 124.606 122.820 -0.135 0.000 2.359 3 A HA 0.601 4.921 4.320 -0.000 0.000 0.303 3 A C -0.976 176.432 177.584 -0.293 0.000 1.066 3 A CA -0.641 51.169 52.037 -0.378 0.000 0.730 3 A CB 1.327 20.049 19.000 -0.464 0.000 1.211 3 A HN 0.559 nan 8.150 nan 0.000 0.439 4 T N 2.559 116.923 114.554 -0.317 0.000 2.881 4 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 4 T C -0.180 174.407 174.700 -0.188 0.000 0.990 4 T CA -0.522 61.461 62.100 -0.196 0.000 0.976 4 T CB 0.956 69.744 68.868 -0.134 0.000 0.970 4 T HN 0.667 nan 8.240 nan 0.000 0.438 5 R N 2.522 122.937 120.500 -0.141 0.000 2.442 5 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 5 R C 0.181 176.436 176.300 -0.076 0.000 1.069 5 R CA -0.309 55.731 56.100 -0.100 0.000 1.022 5 R CB 0.561 30.821 30.300 -0.068 0.000 0.976 5 R HN 0.513 nan 8.270 nan 0.000 0.443 6 L N 1.266 122.450 121.223 -0.065 0.000 2.567 6 L HA 0.242 4.582 4.340 -0.000 0.000 0.238 6 L C 1.730 178.573 176.870 -0.045 0.000 1.168 6 L CA -0.264 54.542 54.840 -0.056 0.000 0.817 6 L CB 0.405 42.431 42.059 -0.055 0.000 1.409 6 L HN 0.720 nan 8.230 nan 0.000 0.502 7 A N 0.548 123.336 122.820 -0.053 0.000 1.978 7 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 7 A C 1.033 178.600 177.584 -0.028 0.000 1.170 7 A CA 1.145 53.150 52.037 -0.053 0.000 0.636 7 A CB -0.675 18.273 19.000 -0.088 0.000 0.810 7 A HN 0.484 nan 8.150 nan 0.000 0.448 8 I N 0.430 120.997 120.570 -0.005 0.000 2.291 8 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 8 I C -1.778 174.364 176.117 0.042 0.000 1.050 8 I CA -1.888 59.445 61.300 0.055 0.000 1.245 8 I CB 1.614 39.703 38.000 0.148 0.000 1.405 8 I HN 0.036 nan 8.210 nan 0.000 0.478 9 P HA -0.123 nan 4.420 nan 0.000 0.220 9 P C 0.706 178.023 177.300 0.029 0.000 1.148 9 P CA 1.106 64.219 63.100 0.021 0.000 0.803 9 P CB 0.194 31.910 31.700 0.027 0.000 0.782 10 D N -1.139 119.293 120.400 0.054 0.000 2.347 10 D HA -0.003 4.637 4.640 -0.000 0.000 0.215 10 D C 0.348 176.592 176.300 -0.093 0.000 0.976 10 D CA 0.513 54.541 54.000 0.047 0.000 0.884 10 D CB -0.003 40.859 40.800 0.104 0.000 0.915 10 D HN 0.051 nan 8.370 nan 0.000 0.526 11 V N 2.019 121.834 119.914 -0.165 0.000 2.432 11 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 11 V C 0.415 176.472 176.094 -0.062 0.000 1.043 11 V CA -0.434 61.730 62.300 -0.226 0.000 0.925 11 V CB 1.638 33.305 31.823 -0.260 0.000 0.985 11 V HN -0.086 nan 8.190 nan 0.000 0.466 12 I N 5.394 125.988 120.570 0.040 0.000 2.465 12 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 12 I C -0.768 175.319 176.117 -0.050 0.000 1.014 12 I CA -0.812 60.462 61.300 -0.043 0.000 1.093 12 I CB 2.053 39.997 38.000 -0.094 0.000 1.267 12 I HN 0.408 nan 8.210 nan 0.000 0.431 13 L N 6.986 128.113 121.223 -0.160 0.000 2.265 13 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 13 L C -1.197 175.546 176.870 -0.212 0.000 1.058 13 L CA 0.414 55.202 54.840 -0.086 0.000 0.809 13 L CB 0.191 42.211 42.059 -0.065 0.000 1.179 13 L HN 0.256 nan 8.230 nan 0.000 0.429 14 F N 3.425 123.403 119.950 0.047 0.000 2.450 14 F HA 0.483 5.009 4.527 -0.001 0.000 0.332 14 F C 0.281 176.075 175.800 -0.009 0.000 1.093 14 F CA -0.452 57.569 58.000 0.035 0.000 1.003 14 F CB 1.594 40.651 39.000 0.096 0.000 1.151 14 F HN 0.446 nan 8.300 nan 0.000 0.474 15 E N 4.825 125.113 120.200 0.146 0.000 2.279 15 E HA 0.372 4.722 4.350 -0.000 0.000 0.252 15 E C -2.707 173.886 176.600 -0.011 0.000 0.894 15 E CA -2.468 53.943 56.400 0.018 0.000 0.785 15 E CB 1.517 31.192 29.700 -0.042 0.000 1.237 15 E HN 0.174 nan 8.360 nan 0.000 0.418 16 P HA 0.023 nan 4.420 nan 0.000 0.270 16 P C -0.907 176.290 177.300 -0.172 0.000 1.223 16 P CA -0.346 62.705 63.100 -0.080 0.000 0.785 16 P CB 0.429 32.067 31.700 -0.104 0.000 0.923 17 R N 2.315 122.744 120.500 -0.118 0.000 2.248 17 R HA 0.303 4.643 4.340 -0.000 0.000 0.328 17 R C -1.386 174.732 176.300 -0.303 0.000 1.067 17 R CA -0.115 55.846 56.100 -0.231 0.000 0.924 17 R CB -0.668 29.504 30.300 -0.212 0.000 1.013 17 R HN 0.186 nan 8.270 nan 0.000 0.454 18 V N 6.467 126.153 119.914 -0.380 0.000 2.427 18 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 18 V C -0.426 175.499 176.094 -0.281 0.000 1.034 18 V CA -0.475 61.657 62.300 -0.280 0.000 0.893 18 V CB 0.877 32.461 31.823 -0.399 0.000 0.982 18 V HN 0.593 nan 8.190 nan 0.000 0.452 19 F N 2.726 122.786 119.950 0.183 0.000 2.388 19 F HA 0.669 5.195 4.527 -0.002 0.000 0.358 19 F C 0.949 176.886 175.800 0.229 0.000 1.122 19 F CA -0.354 57.760 58.000 0.189 0.000 1.056 19 F CB 1.490 40.625 39.000 0.224 0.000 1.155 19 F HN 0.578 nan 8.300 nan 0.000 0.461 20 G N 2.228 111.213 108.800 0.309 0.000 2.412 20 G HA2 0.574 4.534 3.960 -0.000 0.000 0.318 20 G HA3 0.574 4.534 3.960 -0.000 0.000 0.318 20 G C -1.196 173.837 174.900 0.222 0.000 1.146 20 G CA -0.274 44.989 45.100 0.272 0.000 0.882 20 G HN 0.637 nan 8.290 nan 0.000 0.501 21 D N -0.743 119.766 120.400 0.182 0.000 2.946 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.337 21 D C -0.212 176.140 176.300 0.086 0.000 1.332 21 D CA -0.485 53.587 54.000 0.120 0.000 0.935 21 D CB 0.055 40.919 40.800 0.106 0.000 1.440 21 D HN 0.189 nan 8.370 nan 0.000 0.540 22 D N -0.813 119.622 120.400 0.059 0.000 2.350 22 D HA 0.040 4.680 4.640 -0.000 0.000 0.216 22 D C 1.709 178.028 176.300 0.031 0.000 0.968 22 D CA 0.895 54.919 54.000 0.040 0.000 0.894 22 D CB 0.168 40.985 40.800 0.027 0.000 0.909 22 D HN 0.237 nan 8.370 nan 0.000 0.520 23 R N -1.050 119.471 120.500 0.035 0.000 2.105 23 R HA 0.360 4.700 4.340 -0.000 0.000 0.214 23 R C 1.379 177.682 176.300 0.004 0.000 1.091 23 R CA 0.842 56.952 56.100 0.017 0.000 1.007 23 R CB 0.602 30.912 30.300 0.017 0.000 0.912 23 R HN 0.197 nan 8.270 nan 0.000 0.450 24 G N 0.051 108.870 108.800 0.031 0.000 2.168 24 G HA2 0.047 4.007 3.960 -0.000 0.000 0.066 24 G HA3 0.047 4.007 3.960 -0.000 0.000 0.066 24 G C -1.330 173.652 174.900 0.137 0.000 0.769 24 G CA -0.201 44.898 45.100 -0.001 0.000 1.176 24 G HN 0.174 nan 8.290 nan 0.000 0.423 25 F N -0.668 119.373 119.950 0.150 0.000 2.664 25 F HA 0.925 5.451 4.527 -0.001 0.000 0.317 25 F C -1.609 174.370 175.800 0.297 0.000 1.108 25 F CA -3.015 55.119 58.000 0.223 0.000 0.957 25 F CB 1.654 40.780 39.000 0.211 0.000 1.365 25 F HN 0.608 nan 8.300 nan 0.000 0.475 26 F N 2.968 123.307 119.950 0.648 0.000 2.581 26 F HA 0.760 5.288 4.527 0.002 0.000 0.311 26 F C -1.936 174.207 175.800 0.570 0.000 1.113 26 F CA -1.315 56.977 58.000 0.488 0.000 0.935 26 F CB 1.851 41.004 39.000 0.256 0.000 1.232 26 F HN 0.670 nan 8.300 nan 0.000 0.445 27 F N 1.652 121.351 119.950 -0.419 0.000 2.645 27 F HA 0.570 5.096 4.527 -0.001 0.000 0.310 27 F C -1.523 173.976 175.800 -0.503 0.000 1.102 27 F CA -1.235 56.621 58.000 -0.241 0.000 0.952 27 F CB 1.173 40.079 39.000 -0.157 0.000 1.326 27 F HN 0.400 nan 8.300 nan 0.000 0.456 28 E N 1.303 121.504 120.200 0.002 0.000 2.129 28 E HA 0.199 4.549 4.350 -0.000 0.000 0.283 28 E C 0.399 177.021 176.600 0.036 0.000 1.080 28 E CA 0.125 56.490 56.400 -0.057 0.000 0.867 28 E CB 1.198 30.952 29.700 0.090 0.000 1.056 28 E HN 0.765 nan 8.360 nan 0.000 0.404 29 S N 3.601 119.202 115.700 -0.164 0.000 2.461 29 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 29 S C 0.195 174.813 174.600 0.031 0.000 1.005 29 S CA 0.335 58.538 58.200 0.006 0.000 0.942 29 S CB 0.024 63.132 63.200 -0.154 0.000 0.776 29 S HN 0.578 nan 8.310 nan 0.000 0.514 30 Y N 1.073 121.271 120.300 -0.171 0.000 2.519 30 Y HA 0.591 5.141 4.550 0.001 0.000 0.336 30 Y C -1.841 173.975 175.900 -0.140 0.000 1.089 30 Y CA -1.324 56.642 58.100 -0.224 0.000 1.025 30 Y CB 1.348 39.598 38.460 -0.350 0.000 1.318 30 Y HN 0.126 nan 8.280 nan 0.000 0.452 31 N N 5.473 123.694 118.700 -0.798 0.000 2.500 31 N HA 0.128 4.868 4.740 -0.000 0.000 0.291 31 N C 0.024 175.042 175.510 -0.820 0.000 1.092 31 N CA -0.268 52.386 53.050 -0.660 0.000 0.890 31 N CB 2.264 40.600 38.487 -0.252 0.000 1.466 31 N HN 1.090 nan 8.380 nan 0.000 0.507 32 Q N 2.985 122.317 119.800 -0.780 0.000 2.061 32 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 32 Q C 1.064 176.981 176.000 -0.137 0.000 0.984 32 Q CA 1.620 57.182 55.803 -0.401 0.000 0.846 32 Q CB 0.267 28.927 28.738 -0.129 0.000 0.902 32 Q HN 0.590 nan 8.270 nan 0.000 0.421 33 R N -0.220 120.207 120.500 -0.122 0.000 2.073 33 R HA -0.114 4.225 4.340 -0.000 0.000 0.234 33 R C 2.387 178.661 176.300 -0.043 0.000 1.134 33 R CA 1.324 57.390 56.100 -0.057 0.000 0.952 33 R CB -0.456 29.815 30.300 -0.048 0.000 0.850 33 R HN 0.301 nan 8.270 nan 0.000 0.433 34 A N 0.680 123.468 122.820 -0.054 0.000 1.898 34 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 34 A C 1.990 179.581 177.584 0.011 0.000 1.181 34 A CA 1.063 53.090 52.037 -0.015 0.000 0.620 34 A CB -0.597 18.398 19.000 -0.008 0.000 0.819 34 A HN 0.357 nan 8.150 nan 0.000 0.442 35 F N 0.920 120.760 119.950 -0.184 0.000 2.102 35 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 35 F C 2.253 177.968 175.800 -0.142 0.000 1.105 35 F CA 2.163 60.042 58.000 -0.202 0.000 1.239 35 F CB -0.200 38.652 39.000 -0.248 0.000 0.991 35 F HN 0.340 nan 8.300 nan 0.000 0.474 36 E N -0.204 119.974 120.200 -0.037 0.000 2.106 36 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 36 E C 2.141 178.640 176.600 -0.168 0.000 0.984 36 E CA 1.183 57.501 56.400 -0.137 0.000 0.806 36 E CB -0.340 29.346 29.700 -0.022 0.000 0.750 36 E HN 0.585 nan 8.360 nan 0.000 0.458 37 E N 0.748 120.887 120.200 -0.101 0.000 2.077 37 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 37 E C 2.031 178.569 176.600 -0.103 0.000 0.989 37 E CA 1.037 57.390 56.400 -0.078 0.000 0.800 37 E CB -0.023 29.653 29.700 -0.040 0.000 0.746 37 E HN 0.202 nan 8.360 nan 0.000 0.452 38 A N 0.274 123.023 122.820 -0.117 0.000 1.898 38 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 38 A C 2.437 179.899 177.584 -0.204 0.000 1.181 38 A CA 1.271 53.240 52.037 -0.114 0.000 0.620 38 A CB -0.727 18.288 19.000 0.024 0.000 0.819 38 A HN 0.493 nan 8.150 nan 0.000 0.442 39 C N -2.057 117.018 119.300 -0.375 0.000 2.457 39 C HA 0.343 4.803 4.460 -0.000 0.000 0.278 39 C C 2.258 177.063 174.990 -0.308 0.000 1.309 39 C CA 0.829 59.573 59.018 -0.457 0.000 1.735 39 C CB -0.784 26.418 27.740 -0.898 0.000 1.992 39 C HN 1.101 nan 8.230 nan 0.000 0.493 40 G N 0.296 108.946 108.800 -0.251 0.000 2.176 40 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.232 40 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.232 40 G C 0.084 174.986 174.900 0.003 0.000 0.986 40 G CA 0.358 45.410 45.100 -0.080 0.000 0.643 40 G HN 0.903 nan 8.290 nan 0.000 0.522 41 H N -2.238 116.812 119.070 -0.034 0.000 3.014 41 H HA 0.571 5.127 4.556 0.000 0.000 0.337 41 H C -3.401 171.918 175.328 -0.016 0.000 1.320 41 H CA -1.613 54.429 56.048 -0.010 0.000 1.128 41 H CB 0.664 30.436 29.762 0.017 0.000 1.862 41 H HN 0.051 nan 8.280 nan 0.000 0.536 42 P HA 0.188 nan 4.420 nan 0.000 0.271 42 P C -0.643 176.744 177.300 0.144 0.000 1.216 42 P CA -0.258 62.902 63.100 0.100 0.000 0.771 42 P CB 0.885 32.633 31.700 0.081 0.000 0.864 43 V N 2.504 122.439 119.914 0.036 0.000 2.623 43 V HA 0.479 4.599 4.120 -0.000 0.000 0.304 43 V C -0.221 175.726 176.094 -0.244 0.000 1.054 43 V CA -0.576 61.664 62.300 -0.099 0.000 0.882 43 V CB 2.065 33.774 31.823 -0.190 0.000 1.002 43 V HN 0.648 nan 8.190 nan 0.000 0.424 44 S N 3.867 119.374 115.700 -0.322 0.000 2.482 44 S HA 0.855 5.325 4.470 -0.000 0.000 0.303 44 S C -1.090 173.227 174.600 -0.471 0.000 1.091 44 S CA -0.588 57.442 58.200 -0.282 0.000 1.057 44 S CB 1.450 64.592 63.200 -0.096 0.000 1.031 44 S HN 0.332 nan 8.310 nan 0.000 0.485 45 F N 1.186 121.069 119.950 -0.112 0.000 2.450 45 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 45 F C 1.128 176.829 175.800 -0.166 0.000 1.093 45 F CA -0.863 57.036 58.000 -0.169 0.000 1.003 45 F CB 2.269 41.091 39.000 -0.295 0.000 1.151 45 F HN 0.578 nan 8.300 nan 0.000 0.474 46 V N -1.003 118.879 119.914 -0.055 0.000 3.451 46 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 46 V C -0.326 175.701 176.094 -0.112 0.000 1.502 46 V CA -0.032 62.158 62.300 -0.183 0.000 1.026 46 V CB 0.121 31.576 31.823 -0.612 0.000 0.840 46 V HN 0.798 nan 8.190 nan 0.000 0.437 47 Q N 0.620 120.381 119.800 -0.065 0.000 2.309 47 Q HA 0.436 4.776 4.340 -0.000 0.000 0.273 47 Q C -2.080 173.868 176.000 -0.086 0.000 1.040 47 Q CA -0.527 55.268 55.803 -0.013 0.000 0.834 47 Q CB 2.564 31.332 28.738 0.050 0.000 1.345 47 Q HN 0.458 nan 8.270 nan 0.000 0.414 48 D N 2.591 122.923 120.400 -0.114 0.000 2.278 48 D HA 0.428 5.068 4.640 -0.000 0.000 0.245 48 D C -0.856 175.312 176.300 -0.219 0.000 1.052 48 D CA -0.334 53.545 54.000 -0.203 0.000 0.834 48 D CB 1.317 42.013 40.800 -0.172 0.000 1.194 48 D HN 0.364 nan 8.370 nan 0.000 0.481 49 N N 0.591 119.059 118.700 -0.386 0.000 2.335 49 N HA 0.343 5.083 4.740 -0.000 0.000 0.304 49 N C -1.067 174.364 175.510 -0.130 0.000 1.135 49 N CA -0.455 52.393 53.050 -0.337 0.000 0.817 49 N CB 1.892 39.984 38.487 -0.658 0.000 1.294 49 N HN 0.456 nan 8.380 nan 0.000 0.497 50 H N -0.713 118.313 119.070 -0.074 0.000 3.018 50 H HA 0.421 4.977 4.556 -0.000 0.000 0.334 50 H C -1.060 174.324 175.328 0.093 0.000 0.983 50 H CA -0.514 55.547 56.048 0.021 0.000 1.363 50 H CB 0.771 30.521 29.762 -0.020 0.000 1.668 50 H HN 0.623 nan 8.280 nan 0.000 0.513 51 S N 4.785 120.769 115.700 0.474 0.000 2.566 51 S HA 0.540 5.010 4.470 -0.000 0.000 0.298 51 S C -0.722 174.104 174.600 0.377 0.000 1.083 51 S CA -1.128 57.299 58.200 0.378 0.000 0.978 51 S CB 2.679 66.109 63.200 0.383 0.000 1.073 51 S HN 0.752 nan 8.310 nan 0.000 0.491 52 R N 0.871 121.526 120.500 0.259 0.000 2.534 52 R HA 0.691 5.031 4.340 -0.000 0.000 0.301 52 R C -1.478 174.956 176.300 0.223 0.000 0.961 52 R CA -0.323 55.914 56.100 0.229 0.000 0.871 52 R CB 1.761 32.145 30.300 0.140 0.000 1.170 52 R HN 0.807 nan 8.270 nan 0.000 0.446 53 S N 1.681 117.539 115.700 0.264 0.000 2.540 53 S HA 0.584 5.053 4.470 -0.000 0.000 0.275 53 S C -0.935 173.804 174.600 0.231 0.000 1.123 53 S CA -0.767 57.569 58.200 0.227 0.000 0.907 53 S CB 1.912 65.254 63.200 0.237 0.000 1.081 53 S HN 0.786 nan 8.310 nan 0.000 0.476 54 A N 1.931 124.831 122.820 0.133 0.000 2.287 54 A HA 0.614 4.934 4.320 -0.000 0.000 0.273 54 A C 0.483 178.005 177.584 -0.104 0.000 1.091 54 A CA -0.510 51.492 52.037 -0.059 0.000 0.817 54 A CB 0.177 19.115 19.000 -0.104 0.000 1.069 54 A HN 0.865 nan 8.150 nan 0.000 0.492 55 R N -0.046 120.333 120.500 -0.202 0.000 2.537 55 R HA 0.249 4.589 4.340 -0.000 0.000 0.281 55 R C 1.197 177.424 176.300 -0.121 0.000 0.988 55 R CA 1.547 57.568 56.100 -0.133 0.000 1.077 55 R CB -0.343 29.863 30.300 -0.157 0.000 0.932 55 R HN 1.826 nan 8.270 nan 0.000 0.409 56 G N 2.385 111.120 108.800 -0.108 0.000 2.199 56 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 56 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 56 G C 0.050 174.816 174.900 -0.224 0.000 0.982 56 G CA 0.081 45.086 45.100 -0.158 0.000 0.632 56 G HN 0.577 nan 8.290 nan 0.000 0.529 57 V N 1.374 121.176 119.914 -0.186 0.000 2.585 57 V HA 0.474 4.594 4.120 -0.000 0.000 0.296 57 V C 0.750 176.621 176.094 -0.371 0.000 1.035 57 V CA 0.448 62.602 62.300 -0.242 0.000 1.084 57 V CB 1.591 33.328 31.823 -0.145 0.000 0.953 57 V HN 0.462 nan 8.190 nan 0.000 0.483 58 L N 6.785 127.693 121.223 -0.524 0.000 2.356 58 L HA 0.611 4.951 4.340 -0.000 0.000 0.277 58 L C -0.212 176.225 176.870 -0.722 0.000 0.996 58 L CA -0.512 53.891 54.840 -0.729 0.000 0.822 58 L CB 1.185 42.675 42.059 -0.948 0.000 1.256 58 L HN 0.589 nan 8.230 nan 0.000 0.413 59 R N 4.149 124.078 120.500 -0.952 0.000 2.393 59 R HA 0.822 5.162 4.340 -0.000 0.000 0.315 59 R C -0.372 175.435 176.300 -0.821 0.000 0.952 59 R CA -0.483 55.149 56.100 -0.780 0.000 0.842 59 R CB 1.821 31.632 30.300 -0.816 0.000 1.163 59 R HN 0.868 nan 8.270 nan 0.000 0.450 60 G N 1.860 110.160 108.800 -0.834 0.000 2.359 60 G HA2 0.007 3.967 3.960 -0.000 0.000 0.303 60 G HA3 0.007 3.967 3.960 -0.000 0.000 0.303 60 G C -1.609 173.036 174.900 -0.425 0.000 1.293 60 G CA -1.147 43.380 45.100 -0.956 0.000 0.964 60 G HN 0.339 nan 8.290 nan 0.000 0.531 61 L N 1.295 122.434 121.223 -0.140 0.000 2.265 61 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 61 L C 0.322 177.278 176.870 0.144 0.000 1.058 61 L CA -0.553 54.254 54.840 -0.055 0.000 0.809 61 L CB 0.888 43.020 42.059 0.122 0.000 1.179 61 L HN 0.568 nan 8.230 nan 0.000 0.429 62 H N 2.885 122.102 119.070 0.246 0.000 2.492 62 H HA 0.627 5.183 4.556 -0.000 0.000 0.345 62 H C -1.201 174.420 175.328 0.488 0.000 1.136 62 H CA -0.737 55.483 56.048 0.288 0.000 1.202 62 H CB 1.817 31.706 29.762 0.210 0.000 1.524 62 H HN 0.518 nan 8.280 nan 0.000 0.506 63 Y N -1.236 119.294 120.300 0.382 0.000 2.641 63 Y HA 0.300 4.849 4.550 -0.000 0.000 0.333 63 Y C -1.679 174.416 175.900 0.325 0.000 1.174 63 Y CA -1.332 56.993 58.100 0.374 0.000 1.057 63 Y CB 1.123 39.849 38.460 0.443 0.000 1.322 63 Y HN 0.492 nan 8.280 nan 0.000 0.457 64 Q N 2.151 122.209 119.800 0.429 0.000 2.347 64 Q HA 0.365 4.705 4.340 -0.000 0.000 0.262 64 Q C 0.082 176.311 176.000 0.383 0.000 0.980 64 Q CA -0.668 55.315 55.803 0.300 0.000 0.867 64 Q CB 2.642 31.560 28.738 0.299 0.000 1.242 64 Q HN 0.866 nan 8.270 nan 0.000 0.453 65 I N 1.741 122.418 120.570 0.179 0.000 2.546 65 I HA -0.083 4.087 4.170 -0.000 0.000 0.255 65 I C 0.156 176.283 176.117 0.016 0.000 1.163 65 I CA 1.255 62.570 61.300 0.025 0.000 1.457 65 I CB 0.202 38.154 38.000 -0.080 0.000 1.092 65 I HN 0.425 nan 8.210 nan 0.000 0.434 66 R N 0.003 120.430 120.500 -0.121 0.000 2.854 66 R HA 0.385 4.725 4.340 -0.000 0.000 0.271 66 R C -0.344 175.859 176.300 -0.162 0.000 0.994 66 R CA -0.766 55.159 56.100 -0.292 0.000 0.945 66 R CB 1.237 31.051 30.300 -0.811 0.000 1.194 66 R HN 0.069 nan 8.270 nan 0.000 0.476 67 Q N -0.061 119.719 119.800 -0.032 0.000 2.452 67 Q HA -0.204 4.136 4.340 -0.000 0.000 0.318 67 Q C -0.741 175.365 176.000 0.177 0.000 1.386 67 Q CA 0.654 56.526 55.803 0.115 0.000 0.872 67 Q CB -0.917 27.943 28.738 0.204 0.000 1.151 67 Q HN 0.715 nan 8.270 nan 0.000 0.417 68 A N 1.236 124.171 122.820 0.191 0.000 2.445 68 A HA 0.254 4.574 4.320 -0.000 0.000 0.242 68 A C 0.194 177.895 177.584 0.196 0.000 1.075 68 A CA 0.288 52.475 52.037 0.250 0.000 0.777 68 A CB 0.476 19.632 19.000 0.260 0.000 1.013 68 A HN 0.446 nan 8.150 nan 0.000 0.493 69 Q N 0.834 120.767 119.800 0.223 0.000 2.341 69 Q HA 0.474 4.814 4.340 -0.000 0.000 0.268 69 Q C 0.347 176.447 176.000 0.167 0.000 1.013 69 Q CA -0.415 55.514 55.803 0.209 0.000 0.798 69 Q CB 1.932 30.834 28.738 0.273 0.000 1.253 69 Q HN 0.935 nan 8.270 nan 0.000 0.457 70 G N 2.485 111.375 108.800 0.149 0.000 2.527 70 G HA2 0.288 4.248 3.960 -0.000 0.000 0.248 70 G HA3 0.288 4.248 3.960 -0.000 0.000 0.248 70 G C -0.540 174.515 174.900 0.257 0.000 1.231 70 G CA -0.236 44.906 45.100 0.069 0.000 0.838 70 G HN 0.424 nan 8.290 nan 0.000 0.570 71 K N 0.396 120.866 120.400 0.116 0.000 2.507 71 K HA 0.359 4.679 4.320 -0.000 0.000 0.251 71 K C -1.538 175.250 176.600 0.313 0.000 0.943 71 K CA -0.807 55.633 56.287 0.254 0.000 0.794 71 K CB 2.463 34.988 32.500 0.042 0.000 1.188 71 K HN 0.284 nan 8.250 nan 0.000 0.428 72 L N 4.487 125.899 121.223 0.315 0.000 2.294 72 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 72 L C -0.960 175.883 176.870 -0.046 0.000 1.015 72 L CA -0.649 54.290 54.840 0.165 0.000 0.831 72 L CB 1.437 43.392 42.059 -0.174 0.000 1.217 72 L HN 0.462 nan 8.230 nan 0.000 0.420 73 V N 4.028 123.904 119.914 -0.063 0.000 2.715 73 V HA 0.917 5.037 4.120 -0.000 0.000 0.310 73 V C -0.606 175.294 176.094 -0.325 0.000 1.054 73 V CA -0.583 61.563 62.300 -0.256 0.000 0.928 73 V CB 1.842 33.516 31.823 -0.248 0.000 1.007 73 V HN 1.015 nan 8.190 nan 0.000 0.437 74 R N 2.977 123.128 120.500 -0.582 0.000 2.733 74 R HA 0.895 5.235 4.340 -0.000 0.000 0.272 74 R C -1.392 174.590 176.300 -0.531 0.000 1.029 74 R CA -0.471 55.385 56.100 -0.408 0.000 0.888 74 R CB 1.735 31.907 30.300 -0.213 0.000 1.251 74 R HN 1.423 nan 8.270 nan 0.000 0.464 75 A N 0.361 123.033 122.820 -0.247 0.000 2.318 75 A HA 0.458 4.778 4.320 -0.000 0.000 0.317 75 A C 0.368 177.913 177.584 -0.065 0.000 1.159 75 A CA -0.403 51.551 52.037 -0.137 0.000 0.799 75 A CB 1.486 20.483 19.000 -0.004 0.000 1.194 75 A HN 0.855 nan 8.150 nan 0.000 0.479 76 T N 0.310 114.831 114.554 -0.056 0.000 3.023 76 T HA 0.357 4.707 4.350 -0.000 0.000 0.253 76 T C 0.215 174.947 174.700 0.053 0.000 1.038 76 T CA 0.029 62.130 62.100 0.002 0.000 0.962 76 T CB 0.042 68.885 68.868 -0.041 0.000 1.018 76 T HN 0.566 nan 8.240 nan 0.000 0.521 77 L N 1.082 122.342 121.223 0.062 0.000 2.464 77 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 77 L C 0.436 177.371 176.870 0.108 0.000 0.965 77 L CA 0.796 55.693 54.840 0.094 0.000 0.833 77 L CB 1.003 43.127 42.059 0.108 0.000 1.296 77 L HN 0.586 nan 8.230 nan 0.000 0.405 78 G N 4.479 113.344 108.800 0.108 0.000 2.562 78 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.250 78 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.250 78 G C -0.587 174.375 174.900 0.103 0.000 1.269 78 G CA 0.408 45.576 45.100 0.113 0.000 0.919 78 G HN 1.034 nan 8.290 nan 0.000 0.574 79 E N -1.263 119.006 120.200 0.116 0.000 2.304 79 E HA 0.554 4.904 4.350 -0.000 0.000 0.277 79 E C -0.418 176.281 176.600 0.164 0.000 0.898 79 E CA -0.475 56.000 56.400 0.124 0.000 0.764 79 E CB 2.059 31.823 29.700 0.108 0.000 1.216 79 E HN 1.558 nan 8.360 nan 0.000 0.419 80 V N 1.081 121.113 119.914 0.197 0.000 3.001 80 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 80 V C -1.096 175.200 176.094 0.336 0.000 1.099 80 V CA -0.990 61.474 62.300 0.273 0.000 0.989 80 V CB 1.601 33.585 31.823 0.270 0.000 1.040 80 V HN 0.660 nan 8.190 nan 0.000 0.434 81 F N 2.463 122.549 119.950 0.227 0.000 2.405 81 F HA 0.710 5.236 4.527 -0.000 0.000 0.355 81 F C -0.231 175.739 175.800 0.283 0.000 1.121 81 F CA -0.411 57.721 58.000 0.220 0.000 1.112 81 F CB 0.987 40.110 39.000 0.205 0.000 1.126 81 F HN 0.882 nan 8.300 nan 0.000 0.481 82 D N 4.500 124.780 120.400 -0.201 0.000 2.256 82 D HA 0.618 5.258 4.640 -0.000 0.000 0.246 82 D C -1.549 174.602 176.300 -0.249 0.000 1.042 82 D CA -0.303 53.683 54.000 -0.022 0.000 0.841 82 D CB 1.722 42.634 40.800 0.187 0.000 1.223 82 D HN 0.308 nan 8.370 nan 0.000 0.470 83 V N 2.150 122.019 119.914 -0.075 0.000 2.656 83 V HA 0.812 4.931 4.120 -0.000 0.000 0.307 83 V C -0.400 175.758 176.094 0.107 0.000 1.051 83 V CA -0.882 61.354 62.300 -0.107 0.000 0.893 83 V CB 1.601 33.212 31.823 -0.353 0.000 0.999 83 V HN 0.747 nan 8.190 nan 0.000 0.426 84 A N 4.120 127.032 122.820 0.152 0.000 2.330 84 A HA 0.889 5.209 4.320 -0.000 0.000 0.313 84 A C -1.013 176.762 177.584 0.318 0.000 1.124 84 A CA -0.548 51.632 52.037 0.239 0.000 0.774 84 A CB 1.612 20.689 19.000 0.128 0.000 1.198 84 A HN 0.711 nan 8.150 nan 0.000 0.465 85 V N 2.533 122.632 119.914 0.307 0.000 2.448 85 V HA 0.278 4.398 4.120 -0.000 0.000 0.295 85 V C -0.504 175.551 176.094 -0.065 0.000 1.025 85 V CA -0.752 61.627 62.300 0.132 0.000 0.859 85 V CB 1.739 33.544 31.823 -0.030 0.000 0.988 85 V HN 0.922 nan 8.190 nan 0.000 0.431 86 D N 4.234 124.457 120.400 -0.296 0.000 2.338 86 D HA 0.214 4.854 4.640 -0.000 0.000 0.255 86 D C 0.308 176.398 176.300 -0.351 0.000 1.237 86 D CA 0.194 53.716 54.000 -0.796 0.000 0.883 86 D CB 1.122 41.628 40.800 -0.490 0.000 1.087 86 D HN 0.497 nan 8.370 nan 0.000 0.485 87 L N 4.109 125.178 121.223 -0.257 0.000 3.017 87 L HA 0.248 4.588 4.340 -0.000 0.000 0.255 87 L C 0.570 177.683 176.870 0.406 0.000 1.247 87 L CA -0.214 54.751 54.840 0.209 0.000 1.038 87 L CB 0.164 42.304 42.059 0.135 0.000 1.380 87 L HN 0.048 nan 8.230 nan 0.000 0.548 88 R N 0.442 121.064 120.500 0.203 0.000 2.196 88 R HA 0.247 4.587 4.340 -0.000 0.000 0.340 88 R C 0.923 177.171 176.300 -0.086 0.000 1.043 88 R CA -0.397 55.757 56.100 0.090 0.000 0.883 88 R CB 0.974 31.256 30.300 -0.029 0.000 1.078 88 R HN 0.161 nan 8.270 nan 0.000 0.462 89 R N 1.746 122.004 120.500 -0.404 0.000 2.127 89 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 89 R C 1.842 177.850 176.300 -0.486 0.000 1.134 89 R CA 1.736 57.266 56.100 -0.951 0.000 0.975 89 R CB -0.108 29.813 30.300 -0.631 0.000 0.865 89 R HN 0.741 nan 8.270 nan 0.000 0.447 90 G N 0.084 108.752 108.800 -0.219 0.000 2.813 90 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 90 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 90 G C 0.385 175.258 174.900 -0.046 0.000 1.150 90 G CA -0.171 44.863 45.100 -0.109 0.000 0.785 90 G HN 0.187 nan 8.290 nan 0.000 0.535 91 S N 0.628 116.317 115.700 -0.018 0.000 2.565 91 S HA 0.355 4.825 4.470 -0.000 0.000 0.276 91 S C -0.969 173.676 174.600 0.075 0.000 1.326 91 S CA -1.204 57.018 58.200 0.037 0.000 1.045 91 S CB 1.570 64.797 63.200 0.045 0.000 0.918 91 S HN -0.027 nan 8.310 nan 0.000 0.505 92 P HA 0.022 nan 4.420 nan 0.000 0.228 92 P C 0.707 178.050 177.300 0.071 0.000 1.151 92 P CA 0.872 64.008 63.100 0.060 0.000 0.770 92 P CB -0.181 31.541 31.700 0.038 0.000 0.786 93 T N -5.379 109.220 114.554 0.075 0.000 3.215 93 T HA 0.199 4.549 4.350 -0.000 0.000 0.271 93 T C 0.110 174.848 174.700 0.063 0.000 1.012 93 T CA -0.721 61.409 62.100 0.050 0.000 0.899 93 T CB -1.082 67.805 68.868 0.031 0.000 1.089 93 T HN -0.168 nan 8.240 nan 0.000 0.552 94 F N 3.191 123.124 119.950 -0.029 0.000 2.612 94 F HA 0.381 4.908 4.527 -0.000 0.000 0.389 94 F C 1.441 177.259 175.800 0.030 0.000 1.055 94 F CA 0.903 58.898 58.000 -0.009 0.000 1.232 94 F CB -0.377 38.646 39.000 0.038 0.000 1.044 94 F HN 0.504 nan 8.300 nan 0.000 0.560 95 G N 3.863 112.293 108.800 -0.617 0.000 2.179 95 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.260 95 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.260 95 G C 0.220 174.906 174.900 -0.356 0.000 0.977 95 G CA 0.280 44.959 45.100 -0.701 0.000 0.641 95 G HN 0.746 nan 8.290 nan 0.000 0.533 96 Q N -0.493 119.193 119.800 -0.189 0.000 2.212 96 Q HA 0.633 4.973 4.340 -0.000 0.000 0.238 96 Q C 0.299 176.303 176.000 0.007 0.000 0.955 96 Q CA -0.427 55.313 55.803 -0.105 0.000 0.906 96 Q CB 1.189 29.859 28.738 -0.114 0.000 1.215 96 Q HN 0.648 nan 8.270 nan 0.000 0.478 97 W N -0.139 121.089 121.300 -0.120 0.000 3.031 97 W HA 0.645 5.305 4.660 -0.000 0.000 0.337 97 W C -1.512 174.970 176.519 -0.061 0.000 1.187 97 W CA -1.127 56.166 57.345 -0.087 0.000 1.166 97 W CB 0.192 29.566 29.460 -0.144 0.000 1.437 97 W HN 0.483 nan 8.180 nan 0.000 0.551 98 V N -0.189 119.814 119.914 0.148 0.000 2.864 98 V HA 1.050 5.170 4.120 -0.000 0.000 0.314 98 V C -0.368 175.844 176.094 0.196 0.000 1.073 98 V CA -0.659 61.644 62.300 0.006 0.000 0.956 98 V CB 1.277 33.082 31.823 -0.029 0.000 1.023 98 V HN 1.087 nan 8.190 nan 0.000 0.435 99 G N 1.535 110.401 108.800 0.108 0.000 2.667 99 G HA2 0.732 4.692 3.960 -0.000 0.000 0.298 99 G HA3 0.732 4.692 3.960 -0.000 0.000 0.298 99 G C -1.504 173.287 174.900 -0.181 0.000 1.377 99 G CA -0.470 44.531 45.100 -0.165 0.000 0.964 99 G HN 0.711 nan 8.290 nan 0.000 0.493 100 E N 0.444 120.440 120.200 -0.340 0.000 2.356 100 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 100 E C -0.588 176.014 176.600 0.002 0.000 0.904 100 E CA -0.832 55.536 56.400 -0.053 0.000 0.757 100 E CB 2.747 32.441 29.700 -0.010 0.000 1.232 100 E HN 0.484 nan 8.360 nan 0.000 0.442 101 R N 1.532 122.151 120.500 0.198 0.000 2.267 101 R HA 0.412 4.752 4.340 -0.000 0.000 0.319 101 R C -0.235 176.139 176.300 0.124 0.000 1.067 101 R CA -0.102 56.134 56.100 0.226 0.000 0.936 101 R CB 0.406 30.846 30.300 0.235 0.000 1.006 101 R HN 0.216 nan 8.270 nan 0.000 0.452 102 L N 2.346 123.642 121.223 0.122 0.000 2.333 102 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 102 L C -0.030 176.885 176.870 0.075 0.000 1.004 102 L CA -0.641 54.245 54.840 0.076 0.000 0.820 102 L CB 1.835 43.934 42.059 0.066 0.000 1.247 102 L HN 0.705 nan 8.230 nan 0.000 0.416 103 S N 0.975 116.698 115.700 0.038 0.000 2.627 103 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 103 S C 0.597 175.203 174.600 0.009 0.000 1.127 103 S CA -0.142 58.081 58.200 0.039 0.000 0.863 103 S CB 1.925 65.153 63.200 0.047 0.000 1.121 103 S HN 0.648 nan 8.310 nan 0.000 0.479 104 A N 0.884 123.721 122.820 0.030 0.000 1.940 104 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 104 A C 1.792 179.379 177.584 0.005 0.000 1.176 104 A CA 2.083 54.141 52.037 0.035 0.000 0.631 104 A CB -1.102 17.944 19.000 0.076 0.000 0.814 104 A HN 0.874 nan 8.150 nan 0.000 0.446 105 E N 0.488 120.691 120.200 0.005 0.000 2.028 105 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 105 E C 1.848 178.401 176.600 -0.079 0.000 0.984 105 E CA 1.483 57.872 56.400 -0.019 0.000 0.800 105 E CB -0.340 29.365 29.700 0.008 0.000 0.758 105 E HN 0.884 nan 8.360 nan 0.000 0.448 106 N N 0.675 119.336 118.700 -0.065 0.000 2.457 106 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 106 N C -0.067 175.353 175.510 -0.150 0.000 1.050 106 N CA 0.696 53.692 53.050 -0.090 0.000 0.906 106 N CB 0.016 38.478 38.487 -0.043 0.000 0.968 106 N HN -0.013 nan 8.380 nan 0.000 0.445 107 K N -0.961 119.342 120.400 -0.162 0.000 3.130 107 K HA -0.228 4.092 4.320 -0.000 0.000 0.282 107 K C -0.677 175.830 176.600 -0.155 0.000 1.145 107 K CA 0.577 56.725 56.287 -0.232 0.000 0.831 107 K CB -1.185 30.996 32.500 -0.531 0.000 1.226 107 K HN 0.424 nan 8.250 nan 0.000 0.478 108 R N 1.061 121.513 120.500 -0.080 0.000 2.582 108 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 108 R C 0.158 176.462 176.300 0.007 0.000 1.078 108 R CA 0.092 56.178 56.100 -0.022 0.000 1.127 108 R CB 0.613 30.910 30.300 -0.005 0.000 1.038 108 R HN 0.174 nan 8.270 nan 0.000 0.500 109 Q N 1.560 121.407 119.800 0.077 0.000 2.423 109 Q HA 0.456 4.796 4.340 -0.000 0.000 0.278 109 Q C -0.938 175.172 176.000 0.184 0.000 1.097 109 Q CA -0.754 55.109 55.803 0.099 0.000 0.809 109 Q CB 2.945 31.754 28.738 0.119 0.000 1.391 109 Q HN 0.337 nan 8.270 nan 0.000 0.428 110 M N 1.815 121.509 119.600 0.158 0.000 2.321 110 M HA 0.376 4.856 4.480 -0.000 0.000 0.315 110 M C -1.561 174.909 176.300 0.283 0.000 1.052 110 M CA -0.496 54.919 55.300 0.191 0.000 0.936 110 M CB 2.011 34.662 32.600 0.084 0.000 1.639 110 M HN 0.605 nan 8.290 nan 0.000 0.433 111 W N 6.951 128.380 121.300 0.216 0.000 2.335 111 W HA 0.607 5.268 4.660 0.000 0.000 0.307 111 W C -2.220 174.327 176.519 0.047 0.000 1.117 111 W CA -0.585 56.905 57.345 0.242 0.000 1.228 111 W CB 0.670 30.439 29.460 0.515 0.000 1.240 111 W HN 0.609 nan 8.180 nan 0.000 0.468 112 I N 9.529 129.662 120.570 -0.728 0.000 2.495 112 I HA 0.201 4.371 4.170 -0.000 0.000 0.277 112 I C -2.010 173.435 176.117 -1.120 0.000 1.045 112 I CA -2.196 58.586 61.300 -0.863 0.000 1.135 112 I CB 1.532 39.274 38.000 -0.430 0.000 1.241 112 I HN 0.120 nan 8.210 nan 0.000 0.469 113 P HA 0.102 nan 4.420 nan 0.000 0.272 113 P C -0.046 177.084 177.300 -0.283 0.000 1.240 113 P CA -0.325 62.281 63.100 -0.824 0.000 0.791 113 P CB 0.568 32.031 31.700 -0.396 0.000 0.978 114 A N 0.776 123.523 122.820 -0.122 0.000 2.587 114 A HA 0.363 4.683 4.320 -0.000 0.000 0.233 114 A C 1.448 178.902 177.584 -0.216 0.000 1.049 114 A CA 1.056 53.031 52.037 -0.103 0.000 0.754 114 A CB -1.613 17.356 19.000 -0.052 0.000 0.977 114 A HN 0.907 nan 8.150 nan 0.000 0.509 115 G N 0.260 108.641 108.800 -0.697 0.000 2.184 115 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.206 115 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.206 115 G C -0.048 174.512 174.900 -0.565 0.000 0.995 115 G CA 0.137 44.563 45.100 -1.123 0.000 0.651 115 G HN 0.728 nan 8.290 nan 0.000 0.511 116 F N 1.116 120.889 119.950 -0.295 0.000 2.556 116 F HA 0.781 5.308 4.527 0.000 0.000 0.327 116 F C 0.626 176.463 175.800 0.061 0.000 1.059 116 F CA -0.430 57.524 58.000 -0.077 0.000 0.953 116 F CB 2.068 41.020 39.000 -0.080 0.000 1.227 116 F HN 0.253 nan 8.300 nan 0.000 0.478 117 A N 1.359 124.314 122.820 0.225 0.000 2.303 117 A HA 0.501 4.821 4.320 -0.000 0.000 0.317 117 A C -1.297 176.486 177.584 0.332 0.000 1.149 117 A CA -0.344 51.872 52.037 0.298 0.000 0.822 117 A CB 0.689 19.802 19.000 0.188 0.000 1.131 117 A HN 0.880 nan 8.150 nan 0.000 0.493 118 H N 0.382 119.584 119.070 0.219 0.000 2.717 118 H HA 0.656 5.212 4.556 -0.000 0.000 0.366 118 H C -0.481 174.896 175.328 0.081 0.000 1.132 118 H CA 0.033 56.167 56.048 0.143 0.000 1.180 118 H CB 2.032 31.868 29.762 0.123 0.000 1.678 118 H HN 0.998 nan 8.280 nan 0.000 0.537 119 G N 2.716 111.160 108.800 -0.594 0.000 2.677 119 G HA2 0.474 4.434 3.960 -0.000 0.000 0.291 119 G HA3 0.474 4.434 3.960 -0.000 0.000 0.291 119 G C -2.011 172.729 174.900 -0.267 0.000 1.435 119 G CA -0.722 44.055 45.100 -0.538 0.000 0.826 119 G HN 0.558 nan 8.290 nan 0.000 0.491 120 F N -1.041 118.702 119.950 -0.345 0.000 2.645 120 F HA 0.853 5.380 4.527 0.000 0.000 0.310 120 F C -1.460 174.262 175.800 -0.130 0.000 1.102 120 F CA -1.591 56.332 58.000 -0.129 0.000 0.952 120 F CB 1.943 40.756 39.000 -0.311 0.000 1.326 120 F HN 0.592 nan 8.300 nan 0.000 0.456 121 V N 2.798 122.849 119.914 0.228 0.000 2.735 121 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 121 V C -1.236 174.989 176.094 0.219 0.000 1.061 121 V CA -0.874 61.448 62.300 0.037 0.000 0.913 121 V CB 2.190 34.008 31.823 -0.009 0.000 1.005 121 V HN 0.845 nan 8.190 nan 0.000 0.428 122 V N 7.924 127.910 119.914 0.120 0.000 2.455 122 V HA 0.238 4.358 4.120 -0.000 0.000 0.273 122 V C 0.986 177.127 176.094 0.079 0.000 1.045 122 V CA 0.051 62.439 62.300 0.146 0.000 0.976 122 V CB 1.115 33.005 31.823 0.111 0.000 0.993 122 V HN 0.830 nan 8.190 nan 0.000 0.475 123 L N 3.273 124.559 121.223 0.106 0.000 2.463 123 L HA 0.129 4.469 4.340 -0.000 0.000 0.219 123 L C 1.310 178.204 176.870 0.041 0.000 1.088 123 L CA 0.327 55.209 54.840 0.069 0.000 0.849 123 L CB 0.025 42.142 42.059 0.097 0.000 1.012 123 L HN 0.777 nan 8.230 nan 0.000 0.468 124 S N -1.371 114.360 115.700 0.052 0.000 2.730 124 S HA 0.150 4.620 4.470 -0.000 0.000 0.284 124 S C 0.874 175.464 174.600 -0.018 0.000 1.153 124 S CA -0.672 57.549 58.200 0.035 0.000 0.995 124 S CB 1.905 65.149 63.200 0.072 0.000 1.058 124 S HN 0.146 nan 8.310 nan 0.000 0.552 125 E N -0.361 119.816 120.200 -0.038 0.000 2.070 125 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 125 E C -0.671 175.674 176.600 -0.426 0.000 1.004 125 E CA 1.392 57.677 56.400 -0.192 0.000 0.805 125 E CB 0.014 29.661 29.700 -0.088 0.000 0.744 125 E HN 0.674 nan 8.360 nan 0.000 0.451 126 Y N -1.966 118.365 120.300 0.053 0.000 2.581 126 Y HA 0.617 5.166 4.550 -0.000 0.000 0.345 126 Y C -0.468 175.484 175.900 0.087 0.000 1.036 126 Y CA -0.832 57.308 58.100 0.067 0.000 1.042 126 Y CB 2.280 40.777 38.460 0.062 0.000 1.289 126 Y HN -0.037 nan 8.280 nan 0.000 0.471 127 A N 1.265 124.252 122.820 0.279 0.000 2.475 127 A HA 0.773 5.093 4.320 -0.000 0.000 0.301 127 A C -1.486 176.236 177.584 0.229 0.000 1.059 127 A CA -0.856 51.314 52.037 0.221 0.000 0.710 127 A CB 1.558 20.678 19.000 0.200 0.000 1.288 127 A HN 0.736 nan 8.150 nan 0.000 0.408 128 E N 0.516 120.826 120.200 0.184 0.000 2.187 128 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 128 E C -1.963 174.703 176.600 0.109 0.000 0.896 128 E CA -0.285 56.227 56.400 0.185 0.000 0.766 128 E CB 2.496 32.311 29.700 0.192 0.000 1.142 128 E HN 0.488 nan 8.360 nan 0.000 0.408 129 F N 3.993 123.900 119.950 -0.072 0.000 2.507 129 F HA 0.419 4.946 4.527 0.000 0.000 0.328 129 F C -1.510 174.236 175.800 -0.090 0.000 1.136 129 F CA -0.673 57.223 58.000 -0.172 0.000 0.930 129 F CB 0.757 39.504 39.000 -0.422 0.000 1.166 129 F HN 0.290 nan 8.300 nan 0.000 0.436 130 L N 7.397 128.355 121.223 -0.441 0.000 2.329 130 L HA 0.561 4.901 4.340 -0.000 0.000 0.279 130 L C -1.253 175.468 176.870 -0.247 0.000 1.014 130 L CA -1.177 53.480 54.840 -0.305 0.000 0.814 130 L CB 1.764 43.602 42.059 -0.368 0.000 1.257 130 L HN 0.711 nan 8.230 nan 0.000 0.424 131 Y N 0.213 120.368 120.300 -0.242 0.000 2.571 131 Y HA 0.639 5.188 4.550 -0.000 0.000 0.341 131 Y C -1.372 174.421 175.900 -0.179 0.000 1.076 131 Y CA -1.384 56.583 58.100 -0.222 0.000 1.029 131 Y CB 1.531 39.938 38.460 -0.089 0.000 1.308 131 Y HN 0.349 nan 8.280 nan 0.000 0.461 132 K N 1.878 122.170 120.400 -0.179 0.000 2.182 132 K HA 0.626 4.946 4.320 -0.000 0.000 0.262 132 K C -0.920 175.726 176.600 0.077 0.000 0.957 132 K CA -0.857 55.240 56.287 -0.316 0.000 0.842 132 K CB 2.055 33.977 32.500 -0.965 0.000 1.099 132 K HN 0.852 nan 8.250 nan 0.000 0.438 133 T N -2.173 112.508 114.554 0.212 0.000 2.863 133 T HA 0.170 4.520 4.350 -0.000 0.000 0.285 133 T C 1.008 175.888 174.700 0.300 0.000 1.009 133 T CA -0.843 61.457 62.100 0.333 0.000 0.989 133 T CB 1.549 70.551 68.868 0.223 0.000 1.004 133 T HN 0.636 nan 8.240 nan 0.000 0.455 134 T N -1.390 113.287 114.554 0.205 0.000 3.113 134 T HA 0.181 4.530 4.350 -0.000 0.000 0.256 134 T C 0.186 174.840 174.700 -0.077 0.000 1.131 134 T CA 0.344 62.426 62.100 -0.029 0.000 1.074 134 T CB -0.179 68.670 68.868 -0.032 0.000 0.944 134 T HN 0.698 nan 8.240 nan 0.000 0.516 135 D N -0.776 119.596 120.400 -0.046 0.000 2.615 135 D HA 0.424 5.064 4.640 -0.000 0.000 0.267 135 D C -1.267 174.984 176.300 -0.082 0.000 1.236 135 D CA -1.109 52.822 54.000 -0.115 0.000 0.839 135 D CB 1.511 42.345 40.800 0.056 0.000 1.380 135 D HN 0.088 nan 8.370 nan 0.000 0.433 136 F N 0.461 120.513 119.950 0.171 0.000 2.406 136 F HA 0.245 4.772 4.527 -0.000 0.000 0.327 136 F C 0.623 176.586 175.800 0.272 0.000 1.153 136 F CA -0.768 57.353 58.000 0.201 0.000 1.218 136 F CB 0.483 39.580 39.000 0.161 0.000 1.215 136 F HN 0.258 nan 8.300 nan 0.000 0.570 137 W N 2.910 124.392 121.300 0.302 0.000 2.385 137 W HA 0.352 5.012 4.660 -0.000 0.000 0.336 137 W C -0.667 175.958 176.519 0.177 0.000 1.351 137 W CA -0.915 56.551 57.345 0.203 0.000 1.295 137 W CB 0.024 29.577 29.460 0.154 0.000 1.239 137 W HN 0.411 nan 8.180 nan 0.000 0.565 138 A N 9.222 131.986 122.820 -0.094 0.000 2.702 138 A HA 0.401 4.720 4.320 -0.000 0.000 0.305 138 A C -1.756 175.577 177.584 -0.419 0.000 1.213 138 A CA -1.106 50.773 52.037 -0.263 0.000 0.745 138 A CB 0.952 19.993 19.000 0.068 0.000 1.161 138 A HN 0.448 nan 8.150 nan 0.000 0.445 139 P HA -0.218 nan 4.420 nan 0.000 0.218 139 P C 1.445 178.575 177.300 -0.284 0.000 1.148 139 P CA 1.583 64.387 63.100 -0.492 0.000 0.822 139 P CB 0.237 31.584 31.700 -0.589 0.000 0.784 140 E N -0.558 119.422 120.200 -0.365 0.000 2.204 140 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 140 E C 1.111 177.545 176.600 -0.277 0.000 0.990 140 E CA 1.409 57.604 56.400 -0.342 0.000 0.821 140 E CB -1.144 28.287 29.700 -0.449 0.000 0.750 140 E HN 0.406 nan 8.360 nan 0.000 0.477 141 H N 0.793 119.817 119.070 -0.077 0.000 2.551 141 H HA 0.305 4.860 4.556 -0.000 0.000 0.271 141 H C 0.035 175.331 175.328 -0.053 0.000 0.984 141 H CA -0.099 55.924 56.048 -0.041 0.000 1.164 141 H CB 0.215 29.981 29.762 0.007 0.000 1.437 141 H HN 0.298 nan 8.280 nan 0.000 0.550 142 E N 1.958 122.173 120.200 0.025 0.000 2.384 142 E HA 0.137 4.487 4.350 -0.000 0.000 0.266 142 E C 0.265 176.786 176.600 -0.131 0.000 1.012 142 E CA 0.126 56.513 56.400 -0.022 0.000 0.901 142 E CB 1.021 30.726 29.700 0.008 0.000 0.967 142 E HN 0.079 nan 8.360 nan 0.000 0.435 143 R N 1.226 121.535 120.500 -0.318 0.000 2.867 143 R HA 0.547 4.887 4.340 -0.000 0.000 0.268 143 R C -1.127 174.980 176.300 -0.322 0.000 1.014 143 R CA -0.729 55.109 56.100 -0.437 0.000 0.946 143 R CB 1.792 31.595 30.300 -0.830 0.000 1.208 143 R HN 0.575 nan 8.270 nan 0.000 0.477 144 C N 2.306 121.569 119.300 -0.063 0.000 2.608 144 C HA 0.639 5.099 4.460 -0.000 0.000 0.325 144 C C -0.651 174.476 174.990 0.229 0.000 1.147 144 C CA -0.551 58.568 59.018 0.168 0.000 1.359 144 C CB 0.529 28.381 27.740 0.188 0.000 1.912 144 C HN 0.754 nan 8.230 nan 0.000 0.466 145 I N 4.992 125.743 120.570 0.301 0.000 2.412 145 I HA 0.348 4.518 4.170 -0.000 0.000 0.296 145 I C 0.318 176.528 176.117 0.154 0.000 0.987 145 I CA -0.530 60.911 61.300 0.235 0.000 1.180 145 I CB 1.753 39.907 38.000 0.257 0.000 1.340 145 I HN 0.422 nan 8.210 nan 0.000 0.455 146 V N 7.637 127.613 119.914 0.104 0.000 2.655 146 V HA -0.031 4.088 4.120 -0.000 0.000 0.300 146 V C 1.029 177.141 176.094 0.031 0.000 1.044 146 V CA 0.016 62.357 62.300 0.068 0.000 1.095 146 V CB 0.799 32.621 31.823 -0.001 0.000 0.952 146 V HN 0.943 nan 8.190 nan 0.000 0.485 147 W N 6.697 127.961 121.300 -0.061 0.000 2.305 147 W HA -0.232 4.427 4.660 -0.000 0.000 0.308 147 W C 1.055 177.650 176.519 0.127 0.000 1.226 147 W CA 1.672 58.988 57.345 -0.049 0.000 1.253 147 W CB -1.089 28.114 29.460 -0.428 0.000 1.146 147 W HN 0.840 nan 8.180 nan 0.000 0.507 148 N N 1.080 119.202 118.700 -0.965 0.000 2.376 148 N HA -0.018 4.722 4.740 -0.000 0.000 0.249 148 N C -0.312 174.932 175.510 -0.443 0.000 1.140 148 N CA -0.049 52.445 53.050 -0.927 0.000 0.870 148 N CB -0.963 36.457 38.487 -1.779 0.000 1.124 148 N HN 0.125 nan 8.380 nan 0.000 0.505 149 D N 1.919 122.174 120.400 -0.242 0.000 2.493 149 D HA -0.012 4.628 4.640 -0.000 0.000 0.240 149 D C -1.259 174.979 176.300 -0.103 0.000 1.142 149 D CA -0.940 52.986 54.000 -0.124 0.000 0.872 149 D CB 1.765 42.546 40.800 -0.031 0.000 1.173 149 D HN 0.128 nan 8.370 nan 0.000 0.467 150 P HA -0.049 nan 4.420 nan 0.000 0.229 150 P C 0.691 177.987 177.300 -0.006 0.000 1.160 150 P CA 0.820 63.892 63.100 -0.048 0.000 0.777 150 P CB 0.441 32.118 31.700 -0.038 0.000 0.814 151 E N -0.184 120.033 120.200 0.030 0.000 2.086 151 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 151 E C 2.172 178.778 176.600 0.009 0.000 0.975 151 E CA 0.476 56.916 56.400 0.068 0.000 0.813 151 E CB -0.383 29.433 29.700 0.194 0.000 0.768 151 E HN 0.214 nan 8.360 nan 0.000 0.457 152 L N 0.903 122.080 121.223 -0.076 0.000 2.083 152 L HA -0.106 4.233 4.340 -0.000 0.000 0.209 152 L C 0.592 177.453 176.870 -0.015 0.000 1.083 152 L CA 0.798 55.554 54.840 -0.141 0.000 0.752 152 L CB -0.387 41.502 42.059 -0.283 0.000 0.899 152 L HN 0.065 nan 8.230 nan 0.000 0.433 153 K N 0.989 121.360 120.400 -0.048 0.000 3.419 153 K HA -0.183 4.136 4.320 -0.000 0.000 0.272 153 K C -0.417 176.164 176.600 -0.031 0.000 0.973 153 K CA 0.328 56.615 56.287 0.000 0.000 0.749 153 K CB -1.739 30.810 32.500 0.082 0.000 1.403 153 K HN 0.310 nan 8.250 nan 0.000 0.456 154 I N 0.921 121.257 120.570 -0.390 0.000 2.441 154 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 154 I C 0.835 176.606 176.117 -0.575 0.000 1.049 154 I CA -0.218 60.476 61.300 -1.009 0.000 1.381 154 I CB 0.583 37.694 38.000 -1.482 0.000 1.409 154 I HN 0.082 nan 8.210 nan 0.000 0.523 155 D N 7.344 127.502 120.400 -0.403 0.000 2.524 155 D HA 0.168 4.808 4.640 -0.000 0.000 0.222 155 D C -0.883 175.285 176.300 -0.221 0.000 1.142 155 D CA -0.377 53.550 54.000 -0.122 0.000 0.973 155 D CB 0.116 40.956 40.800 0.067 0.000 1.025 155 D HN 0.162 nan 8.370 nan 0.000 0.519 156 W N 3.660 124.939 121.300 -0.035 0.000 2.238 156 W HA 0.295 4.955 4.660 -0.000 0.000 0.321 156 W C -1.606 174.836 176.519 -0.129 0.000 1.293 156 W CA -1.895 55.420 57.345 -0.050 0.000 1.204 156 W CB 0.280 29.775 29.460 0.060 0.000 1.167 156 W HN 0.300 nan 8.180 nan 0.000 0.553 157 P HA 0.244 nan 4.420 nan 0.000 0.256 157 P C -0.842 176.471 177.300 0.022 0.000 1.689 157 P CA 0.100 63.171 63.100 -0.049 0.000 1.124 157 P CB 0.127 31.731 31.700 -0.160 0.000 1.766 158 L N 1.867 123.115 121.223 0.042 0.000 2.333 158 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 158 L C 1.530 178.399 176.870 -0.002 0.000 1.010 158 L CA -0.526 54.313 54.840 -0.001 0.000 0.818 158 L CB 2.359 44.401 42.059 -0.028 0.000 1.306 158 L HN 0.149 nan 8.230 nan 0.000 0.430 159 Q N 0.151 119.936 119.800 -0.025 0.000 2.387 159 Q HA 0.154 4.494 4.340 -0.000 0.000 0.212 159 Q C -0.579 175.410 176.000 -0.018 0.000 0.925 159 Q CA 0.485 56.278 55.803 -0.017 0.000 0.901 159 Q CB 0.811 29.535 28.738 -0.023 0.000 1.020 159 Q HN 0.702 nan 8.270 nan 0.000 0.545 160 D N 0.015 120.391 120.400 -0.040 0.000 2.723 160 D HA 0.466 5.106 4.640 -0.000 0.000 0.247 160 D C -0.962 175.299 176.300 -0.064 0.000 1.134 160 D CA -0.613 53.363 54.000 -0.039 0.000 1.099 160 D CB 0.489 41.261 40.800 -0.046 0.000 1.287 160 D HN 0.171 nan 8.370 nan 0.000 0.634 161 A N 0.711 123.491 122.820 -0.066 0.000 2.462 161 A HA 0.439 4.759 4.320 -0.000 0.000 0.243 161 A C -2.042 175.405 177.584 -0.228 0.000 1.076 161 A CA -0.664 51.310 52.037 -0.106 0.000 0.773 161 A CB -0.521 18.446 19.000 -0.055 0.000 1.010 161 A HN 0.360 nan 8.150 nan 0.000 0.493 162 P HA 0.240 nan 4.420 nan 0.000 0.274 162 P C -0.799 176.265 177.300 -0.392 0.000 1.237 162 P CA -0.348 62.434 63.100 -0.532 0.000 0.793 162 P CB 0.709 31.805 31.700 -1.007 0.000 0.977 163 L N 2.270 123.292 121.223 -0.336 0.000 2.255 163 L HA 0.345 4.685 4.340 -0.000 0.000 0.289 163 L C -0.489 176.212 176.870 -0.281 0.000 1.046 163 L CA -0.440 54.254 54.840 -0.245 0.000 0.816 163 L CB -0.069 41.883 42.059 -0.178 0.000 1.197 163 L HN 0.241 nan 8.230 nan 0.000 0.427 164 L N 3.374 124.453 121.223 -0.241 0.000 2.333 164 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 164 L C 0.403 177.200 176.870 -0.122 0.000 1.010 164 L CA -0.650 54.057 54.840 -0.222 0.000 0.818 164 L CB 2.191 44.118 42.059 -0.221 0.000 1.306 164 L HN 0.612 nan 8.230 nan 0.000 0.430 165 S N -0.192 115.453 115.700 -0.093 0.000 2.596 165 S HA 0.135 4.605 4.470 -0.000 0.000 0.260 165 S C 0.787 175.375 174.600 -0.020 0.000 1.336 165 S CA -0.533 57.644 58.200 -0.039 0.000 0.993 165 S CB 1.002 64.195 63.200 -0.011 0.000 0.923 165 S HN 0.621 nan 8.310 nan 0.000 0.567 166 E N 1.353 121.551 120.200 -0.003 0.000 2.051 166 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 166 E C 1.962 178.576 176.600 0.024 0.000 0.991 166 E CA 1.249 57.655 56.400 0.009 0.000 0.799 166 E CB -0.385 29.321 29.700 0.010 0.000 0.748 166 E HN 0.688 nan 8.360 nan 0.000 0.449 167 K N 0.643 121.062 120.400 0.032 0.000 2.074 167 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 167 K C 1.755 178.398 176.600 0.072 0.000 1.048 167 K CA 1.577 57.892 56.287 0.048 0.000 0.926 167 K CB -0.077 32.452 32.500 0.048 0.000 0.713 167 K HN 0.053 nan 8.250 nan 0.000 0.444 168 D N 0.003 120.447 120.400 0.074 0.000 2.123 168 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 168 D C 1.836 178.181 176.300 0.075 0.000 0.976 168 D CA 0.733 54.781 54.000 0.079 0.000 0.831 168 D CB -0.155 40.654 40.800 0.016 0.000 0.974 168 D HN 0.088 nan 8.370 nan 0.000 0.469 169 R N 0.459 120.988 120.500 0.048 0.000 2.139 169 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 169 R C 1.195 177.541 176.300 0.077 0.000 1.145 169 R CA 1.208 57.352 56.100 0.073 0.000 0.976 169 R CB 0.031 30.352 30.300 0.035 0.000 0.866 169 R HN 0.276 nan 8.270 nan 0.000 0.449 170 Q N -0.584 119.252 119.800 0.060 0.000 2.222 170 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 170 Q C 0.253 176.289 176.000 0.060 0.000 0.877 170 Q CA -0.184 55.650 55.803 0.051 0.000 0.958 170 Q CB 1.174 29.935 28.738 0.038 0.000 1.075 170 Q HN 0.278 nan 8.270 nan 0.000 0.483 171 G N 1.196 110.044 108.800 0.080 0.000 2.559 171 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.235 171 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.235 171 G C -0.209 174.737 174.900 0.078 0.000 1.266 171 G CA -0.346 44.810 45.100 0.093 0.000 0.847 171 G HN 0.114 nan 8.290 nan 0.000 0.583 172 K N 0.272 120.728 120.400 0.093 0.000 2.107 172 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 172 K C 0.616 177.273 176.600 0.094 0.000 1.012 172 K CA -0.333 56.005 56.287 0.083 0.000 0.920 172 K CB 1.194 33.749 32.500 0.091 0.000 1.033 172 K HN 0.569 nan 8.250 nan 0.000 0.478 173 A N 1.482 124.345 122.820 0.072 0.000 2.425 173 A HA 0.021 4.341 4.320 -0.000 0.000 0.249 173 A C 0.752 178.421 177.584 0.143 0.000 1.084 173 A CA -0.201 51.886 52.037 0.084 0.000 0.781 173 A CB -0.138 18.888 19.000 0.043 0.000 1.019 173 A HN 0.823 nan 8.150 nan 0.000 0.490 174 F N 2.758 122.714 119.950 0.010 0.000 2.147 174 F HA -0.233 4.294 4.527 -0.000 0.000 0.301 174 F C 2.173 177.987 175.800 0.022 0.000 1.084 174 F CA 2.152 60.157 58.000 0.008 0.000 1.268 174 F CB -0.520 38.456 39.000 -0.039 0.000 1.009 174 F HN 0.553 nan 8.300 nan 0.000 0.486 175 A N -0.584 122.145 122.820 -0.151 0.000 2.067 175 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 175 A C 1.675 179.175 177.584 -0.140 0.000 1.158 175 A CA 1.735 53.633 52.037 -0.232 0.000 0.661 175 A CB -0.655 18.283 19.000 -0.103 0.000 0.801 175 A HN 0.459 nan 8.150 nan 0.000 0.452 176 D N -0.408 119.958 120.400 -0.057 0.000 2.349 176 D HA 0.319 4.959 4.640 -0.000 0.000 0.214 176 D C 0.706 177.011 176.300 0.008 0.000 1.063 176 D CA 0.665 54.653 54.000 -0.020 0.000 0.847 176 D CB 0.074 40.879 40.800 0.007 0.000 0.933 176 D HN 0.399 nan 8.370 nan 0.000 0.513 177 A N 0.877 123.712 122.820 0.025 0.000 2.340 177 A HA 0.223 4.543 4.320 -0.000 0.000 0.268 177 A C -0.065 177.580 177.584 0.102 0.000 1.100 177 A CA -0.442 51.667 52.037 0.121 0.000 0.803 177 A CB 0.529 19.678 19.000 0.247 0.000 1.043 177 A HN -0.171 nan 8.150 nan 0.000 0.488 178 D N 0.610 121.094 120.400 0.141 0.000 2.417 178 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 178 D C -0.214 176.131 176.300 0.075 0.000 1.166 178 D CA 0.502 54.552 54.000 0.083 0.000 0.881 178 D CB 0.531 41.368 40.800 0.061 0.000 1.164 178 D HN 0.469 nan 8.370 nan 0.000 0.467 179 C N 2.069 121.352 119.300 -0.028 0.000 2.771 179 C HA 0.548 5.008 4.460 -0.000 0.000 0.333 179 C C 0.091 174.962 174.990 -0.198 0.000 1.267 179 C CA -0.840 58.144 59.018 -0.056 0.000 1.721 179 C CB 0.730 28.570 27.740 0.166 0.000 2.222 179 C HN 0.461 nan 8.230 nan 0.000 0.485 180 F N 1.181 121.149 119.950 0.031 0.000 2.380 180 F HA 0.464 4.991 4.527 0.000 0.000 0.321 180 F C -1.624 174.144 175.800 -0.053 0.000 1.103 180 F CA -1.780 56.223 58.000 0.006 0.000 1.067 180 F CB -0.109 38.895 39.000 0.008 0.000 1.265 180 F HN 0.304 nan 8.300 nan 0.000 0.517 181 P HA 0.000 nan 4.420 nan 0.000 0.216 181 P CA 0.000 63.117 63.100 0.029 0.000 0.800 181 P CB 0.000 31.722 31.700 0.037 0.000 0.726