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 1x86_1_H DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQA 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.601 177.584 0.029 0.000 1.274 3 A CA 0.000 52.051 52.037 0.024 0.000 0.836 3 A CB 0.000 19.013 19.000 0.022 0.000 0.831 4 I N 1.931 122.522 120.570 0.035 0.000 2.336 4 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 4 I C 0.614 176.761 176.117 0.050 0.000 0.991 4 I CA -0.426 60.897 61.300 0.040 0.000 1.227 4 I CB 1.546 39.569 38.000 0.038 0.000 1.366 4 I HN 0.717 nan 8.210 nan 0.000 0.466 5 R N 6.171 126.705 120.500 0.056 0.000 2.407 5 R HA 0.453 4.793 4.340 -0.000 0.000 0.303 5 R C -1.115 175.235 176.300 0.083 0.000 0.981 5 R CA -0.713 55.432 56.100 0.075 0.000 0.905 5 R CB 0.980 31.328 30.300 0.080 0.000 1.099 5 R HN 0.432 nan 8.270 nan 0.000 0.459 6 K N 3.957 124.419 120.400 0.104 0.000 2.545 6 K HA 0.128 4.448 4.320 -0.000 0.000 0.252 6 K C -1.097 175.596 176.600 0.156 0.000 0.948 6 K CA -0.706 55.644 56.287 0.104 0.000 0.827 6 K CB 1.901 34.448 32.500 0.079 0.000 1.128 6 K HN 0.512 nan 8.250 nan 0.000 0.429 7 K N 4.354 124.851 120.400 0.162 0.000 2.294 7 K HA 0.128 4.448 4.320 -0.000 0.000 0.288 7 K C -0.385 176.317 176.600 0.171 0.000 1.072 7 K CA -0.177 56.247 56.287 0.229 0.000 0.960 7 K CB 0.060 32.634 32.500 0.123 0.000 1.043 7 K HN 0.523 nan 8.250 nan 0.000 0.455 8 L N 5.724 127.107 121.223 0.267 0.000 2.265 8 L HA 0.342 4.682 4.340 -0.000 0.000 0.288 8 L C -1.220 175.811 176.870 0.267 0.000 1.058 8 L CA -0.745 54.221 54.840 0.210 0.000 0.809 8 L CB 1.032 43.230 42.059 0.231 0.000 1.179 8 L HN 0.382 nan 8.230 nan 0.000 0.429 9 V N 6.710 126.706 119.914 0.136 0.000 2.487 9 V HA 0.404 4.523 4.120 -0.000 0.000 0.298 9 V C -0.110 176.034 176.094 0.083 0.000 1.028 9 V CA -0.537 61.847 62.300 0.139 0.000 0.860 9 V CB 1.802 33.645 31.823 0.033 0.000 0.991 9 V HN 0.644 nan 8.190 nan 0.000 0.427 10 I N 5.854 126.472 120.570 0.081 0.000 2.359 10 I HA 0.687 4.857 4.170 -0.000 0.000 0.294 10 I C -0.640 175.421 176.117 -0.094 0.000 0.987 10 I CA -0.556 60.726 61.300 -0.030 0.000 1.225 10 I CB 1.499 39.478 38.000 -0.035 0.000 1.366 10 I HN 0.597 nan 8.210 nan 0.000 0.466 11 V N 3.975 123.737 119.914 -0.253 0.000 2.569 11 V HA 1.026 5.146 4.120 -0.000 0.000 0.301 11 V C -0.398 175.101 176.094 -0.992 0.000 1.044 11 V CA -0.215 61.737 62.300 -0.581 0.000 0.874 11 V CB 0.857 32.355 31.823 -0.541 0.000 1.002 11 V HN 0.942 nan 8.190 nan 0.000 0.424 12 G N 1.912 110.140 108.800 -0.953 0.000 2.616 12 G HA2 0.501 4.461 3.960 -0.000 0.000 0.294 12 G HA3 0.501 4.461 3.960 -0.000 0.000 0.294 12 G C -1.659 173.295 174.900 0.090 0.000 1.489 12 G CA -0.821 43.919 45.100 -0.600 0.000 0.836 12 G HN 0.661 nan 8.290 nan 0.000 0.527 13 D N 0.329 120.978 120.400 0.415 0.000 2.583 13 D HA 0.196 4.835 4.640 -0.000 0.000 0.232 13 D C 1.704 178.127 176.300 0.204 0.000 1.128 13 D CA 1.109 55.335 54.000 0.377 0.000 0.859 13 D CB 1.184 42.167 40.800 0.306 0.000 1.169 13 D HN 0.623 nan 8.370 nan 0.000 0.481 14 G N 1.822 110.730 108.800 0.179 0.000 2.740 14 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 14 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 14 G C 1.249 176.203 174.900 0.090 0.000 1.148 14 G CA 0.684 45.859 45.100 0.124 0.000 0.795 14 G HN 0.516 nan 8.290 nan 0.000 0.526 15 A N 0.134 123.007 122.820 0.089 0.000 1.911 15 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 15 A C 2.648 180.263 177.584 0.052 0.000 1.189 15 A CA 1.494 53.573 52.037 0.070 0.000 0.639 15 A CB -0.940 18.104 19.000 0.074 0.000 0.839 15 A HN 0.809 nan 8.150 nan 0.000 0.449 16 C N -1.829 117.500 119.300 0.047 0.000 2.429 16 C HA 0.397 4.857 4.460 -0.000 0.000 0.277 16 C C 1.779 176.763 174.990 -0.010 0.000 1.262 16 C CA 0.690 59.715 59.018 0.011 0.000 1.733 16 C CB -1.162 26.577 27.740 -0.002 0.000 2.010 16 C HN 1.757 nan 8.230 nan 0.000 0.483 17 G N 0.643 109.440 108.800 -0.005 0.000 2.441 17 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.139 17 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.139 17 G C 0.334 175.218 174.900 -0.027 0.000 1.067 17 G CA 0.130 45.227 45.100 -0.006 0.000 0.766 17 G HN 0.610 nan 8.290 nan 0.000 0.484 18 K N -0.255 120.123 120.400 -0.036 0.000 1.978 18 K HA -0.079 4.241 4.320 -0.000 0.000 0.214 18 K C 2.555 179.109 176.600 -0.077 0.000 1.049 18 K CA 1.972 58.224 56.287 -0.059 0.000 0.939 18 K CB -0.525 31.941 32.500 -0.058 0.000 0.721 18 K HN 0.221 nan 8.250 nan 0.000 0.441 19 T N 1.240 115.757 114.554 -0.061 0.000 2.624 19 T HA -0.336 4.014 4.350 -0.000 0.000 0.266 19 T C 2.110 176.721 174.700 -0.149 0.000 1.050 19 T CA 1.827 63.873 62.100 -0.090 0.000 1.163 19 T CB -0.719 68.142 68.868 -0.011 0.000 0.861 19 T HN 0.470 nan 8.240 nan 0.000 0.443 20 C N 0.896 120.147 119.300 -0.081 0.000 2.432 20 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 20 C C 2.579 177.538 174.990 -0.051 0.000 1.249 20 C CA 0.914 59.895 59.018 -0.061 0.000 1.725 20 C CB -1.480 26.274 27.740 0.024 0.000 2.028 20 C HN 0.550 nan 8.230 nan 0.000 0.477 21 L N 1.321 122.529 121.223 -0.024 0.000 2.013 21 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 21 L C 2.375 179.270 176.870 0.041 0.000 1.073 21 L CA 2.113 56.979 54.840 0.042 0.000 0.753 21 L CB -1.050 41.033 42.059 0.040 0.000 0.890 21 L HN 0.457 nan 8.230 nan 0.000 0.432 22 L N -0.984 120.161 121.223 -0.130 0.000 2.021 22 L HA -0.301 4.039 4.340 -0.000 0.000 0.215 22 L C 2.544 179.181 176.870 -0.387 0.000 1.074 22 L CA 1.986 56.605 54.840 -0.367 0.000 0.760 22 L CB -0.718 40.692 42.059 -1.082 0.000 0.889 22 L HN 0.284 nan 8.230 nan 0.000 0.433 23 I N -1.045 119.305 120.570 -0.366 0.000 2.315 23 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 23 I C 2.433 178.485 176.117 -0.108 0.000 1.117 23 I CA 0.790 61.992 61.300 -0.164 0.000 1.404 23 I CB -0.271 37.668 38.000 -0.101 0.000 1.071 23 I HN 0.015 nan 8.210 nan 0.000 0.419 24 V N 0.743 120.635 119.914 -0.035 0.000 2.261 24 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 24 V C 2.285 178.378 176.094 -0.001 0.000 1.047 24 V CA 2.129 64.454 62.300 0.041 0.000 1.015 24 V CB -0.704 31.203 31.823 0.139 0.000 0.642 24 V HN 0.413 nan 8.190 nan 0.000 0.446 25 F N 1.878 121.720 119.950 -0.181 0.000 2.113 25 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 25 F C 2.561 178.152 175.800 -0.349 0.000 1.103 25 F CA 1.738 59.551 58.000 -0.311 0.000 1.248 25 F CB -0.523 38.043 39.000 -0.723 0.000 0.999 25 F HN 0.241 nan 8.300 nan 0.000 0.475 26 S N 0.494 115.851 115.700 -0.571 0.000 2.325 26 S HA -0.157 4.313 4.470 -0.000 0.000 0.213 26 S C 1.926 176.229 174.600 -0.495 0.000 1.031 26 S CA 1.064 58.844 58.200 -0.700 0.000 0.984 26 S CB -0.839 61.938 63.200 -0.704 0.000 0.939 26 S HN 0.358 nan 8.310 nan 0.000 0.438 27 K N 0.740 120.948 120.400 -0.320 0.000 2.442 27 K HA -0.054 4.266 4.320 -0.000 0.000 0.198 27 K C -0.109 176.393 176.600 -0.163 0.000 1.042 27 K CA 0.786 56.955 56.287 -0.196 0.000 0.958 27 K CB -0.280 32.147 32.500 -0.123 0.000 0.766 27 K HN 0.320 nan 8.250 nan 0.000 0.474 28 D N 0.971 121.256 120.400 -0.191 0.000 2.746 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 28 D C -0.721 175.547 176.300 -0.054 0.000 1.129 28 D CA 1.155 55.073 54.000 -0.138 0.000 0.691 28 D CB -0.893 39.809 40.800 -0.163 0.000 1.077 28 D HN 0.469 nan 8.370 nan 0.000 0.432 29 Q N -0.765 119.021 119.800 -0.024 0.000 2.578 29 Q HA 0.417 4.757 4.340 -0.000 0.000 0.284 29 Q C -1.658 174.393 176.000 0.085 0.000 0.960 29 Q CA -0.825 54.996 55.803 0.031 0.000 0.809 29 Q CB 0.927 29.668 28.738 0.005 0.000 1.462 29 Q HN 0.029 nan 8.270 nan 0.000 0.392 30 F N 3.611 123.540 119.950 -0.035 0.000 2.408 30 F HA 0.549 5.075 4.527 -0.000 0.000 0.344 30 F C -1.974 173.808 175.800 -0.030 0.000 1.112 30 F CA -2.108 55.872 58.000 -0.034 0.000 1.096 30 F CB 1.193 40.177 39.000 -0.027 0.000 1.129 30 F HN 0.288 nan 8.300 nan 0.000 0.486 31 P HA 0.073 nan 4.420 nan 0.000 0.273 31 P C -0.287 176.775 177.300 -0.396 0.000 1.428 31 P CA 0.107 62.963 63.100 -0.408 0.000 0.995 31 P CB 0.706 32.152 31.700 -0.423 0.000 1.286 32 E N 2.349 122.511 120.200 -0.062 0.000 2.416 32 E HA 0.021 4.371 4.350 -0.000 0.000 0.189 32 E C 0.818 177.444 176.600 0.043 0.000 1.091 32 E CA 0.153 56.608 56.400 0.090 0.000 0.889 32 E CB 0.307 30.104 29.700 0.162 0.000 1.015 32 E HN 0.303 nan 8.360 nan 0.000 0.479 33 V N -1.519 118.392 119.914 -0.005 0.000 3.264 33 V HA 0.230 4.350 4.120 -0.000 0.000 0.217 33 V C -0.049 176.104 176.094 0.098 0.000 1.236 33 V CA -0.277 62.048 62.300 0.040 0.000 1.287 33 V CB 0.018 31.863 31.823 0.037 0.000 1.241 33 V HN 0.126 nan 8.190 nan 0.000 0.518 34 Y N 0.996 121.246 120.300 -0.083 0.000 2.331 34 Y HA 0.749 5.299 4.550 -0.000 0.000 0.326 34 Y C -0.888 174.937 175.900 -0.127 0.000 1.020 34 Y CA -1.846 56.206 58.100 -0.080 0.000 1.136 34 Y CB 1.809 40.238 38.460 -0.052 0.000 1.157 34 Y HN 0.046 nan 8.280 nan 0.000 0.444 35 V N 9.471 129.097 119.914 -0.481 0.000 2.415 35 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 35 V C -1.997 173.555 176.094 -0.903 0.000 1.042 35 V CA -1.316 60.639 62.300 -0.576 0.000 1.000 35 V CB 0.202 31.842 31.823 -0.305 0.000 1.015 35 V HN 0.666 nan 8.190 nan 0.000 0.478 36 P HA 0.218 nan 4.420 nan 0.000 0.271 36 P C 0.902 178.062 177.300 -0.234 0.000 1.216 36 P CA -0.109 62.659 63.100 -0.553 0.000 0.776 36 P CB 0.739 32.271 31.700 -0.279 0.000 0.881 37 T N -0.147 114.345 114.554 -0.102 0.000 2.851 37 T HA 0.023 4.373 4.350 -0.000 0.000 0.262 37 T C 0.767 175.490 174.700 0.038 0.000 1.043 37 T CA 0.727 62.827 62.100 0.000 0.000 1.140 37 T CB -0.030 68.874 68.868 0.059 0.000 0.872 37 T HN 0.158 nan 8.240 nan 0.000 0.446 38 V N 2.319 122.260 119.914 0.045 0.000 2.383 38 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 38 V C -0.898 175.267 176.094 0.118 0.000 1.036 38 V CA -0.951 61.391 62.300 0.070 0.000 0.889 38 V CB 0.652 32.498 31.823 0.039 0.000 0.985 38 V HN 0.331 nan 8.190 nan 0.000 0.459 39 F N 4.216 124.157 119.950 -0.016 0.000 2.366 39 F HA 0.499 5.026 4.527 -0.000 0.000 0.366 39 F C 0.545 176.335 175.800 -0.017 0.000 1.096 39 F CA -0.602 57.389 58.000 -0.016 0.000 1.060 39 F CB 0.819 39.814 39.000 -0.008 0.000 1.282 39 F HN 0.581 nan 8.300 nan 0.000 0.450 40 E N 3.471 123.457 120.200 -0.358 0.000 2.360 40 E HA 0.060 4.409 4.350 -0.000 0.000 0.269 40 E C -0.259 175.993 176.600 -0.580 0.000 1.022 40 E CA -0.460 55.731 56.400 -0.349 0.000 0.887 40 E CB 0.318 29.859 29.700 -0.266 0.000 0.990 40 E HN 0.434 nan 8.360 nan 0.000 0.426 41 N N 2.542 120.969 118.700 -0.455 0.000 2.256 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.277 41 N C -1.122 174.139 175.510 -0.416 0.000 1.362 41 N CA 0.786 53.521 53.050 -0.525 0.000 0.861 41 N CB -0.212 37.809 38.487 -0.777 0.000 1.136 41 N HN 0.399 nan 8.380 nan 0.000 0.492 42 Y N 1.474 121.497 120.300 -0.461 0.000 2.488 42 Y HA 0.493 5.043 4.550 -0.000 0.000 0.325 42 Y C -0.125 175.700 175.900 -0.126 0.000 1.204 42 Y CA -0.811 57.116 58.100 -0.289 0.000 1.229 42 Y CB 1.141 39.467 38.460 -0.223 0.000 1.274 42 Y HN 0.172 nan 8.280 nan 0.000 0.493 43 V N 4.054 123.882 119.914 -0.143 0.000 2.407 43 V HA 0.604 4.724 4.120 -0.000 0.000 0.291 43 V C -0.720 175.491 176.094 0.195 0.000 1.018 43 V CA -0.774 61.551 62.300 0.041 0.000 0.842 43 V CB 1.006 32.788 31.823 -0.067 0.000 0.996 43 V HN 0.857 nan 8.190 nan 0.000 0.426 44 A N 3.751 126.757 122.820 0.311 0.000 2.249 44 A HA 0.581 4.901 4.320 -0.000 0.000 0.314 44 A C -0.268 177.409 177.584 0.156 0.000 1.290 44 A CA -0.530 51.670 52.037 0.272 0.000 0.893 44 A CB 0.232 19.369 19.000 0.230 0.000 1.165 44 A HN 0.734 nan 8.150 nan 0.000 0.530 45 D N 2.446 122.904 120.400 0.098 0.000 2.316 45 D HA 0.377 5.016 4.640 -0.000 0.000 0.245 45 D C -0.626 175.706 176.300 0.053 0.000 1.171 45 D CA 0.659 54.698 54.000 0.065 0.000 0.856 45 D CB 1.399 42.221 40.800 0.037 0.000 1.090 45 D HN 0.575 nan 8.370 nan 0.000 0.476 46 I N 0.785 121.409 120.570 0.090 0.000 2.892 46 I HA 0.285 4.455 4.170 -0.000 0.000 0.306 46 I C -1.020 175.148 176.117 0.086 0.000 1.078 46 I CA -0.754 60.611 61.300 0.109 0.000 1.032 46 I CB 2.605 40.733 38.000 0.215 0.000 1.229 46 I HN 0.079 nan 8.210 nan 0.000 0.435 47 E N 6.388 126.635 120.200 0.078 0.000 2.235 47 E HA 0.463 4.813 4.350 -0.000 0.000 0.252 47 E C -1.740 174.899 176.600 0.064 0.000 0.886 47 E CA -0.556 55.880 56.400 0.061 0.000 0.767 47 E CB 1.785 31.511 29.700 0.044 0.000 1.205 47 E HN 0.500 nan 8.360 nan 0.000 0.421 48 V N 0.972 120.922 119.914 0.061 0.000 2.823 48 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 48 V C 0.028 176.149 176.094 0.045 0.000 1.072 48 V CA -0.469 61.864 62.300 0.054 0.000 0.937 48 V CB 1.794 33.650 31.823 0.056 0.000 1.013 48 V HN 0.760 nan 8.190 nan 0.000 0.430 49 D N 2.074 122.499 120.400 0.042 0.000 3.059 49 D HA -0.117 4.523 4.640 -0.000 0.000 0.213 49 D C 1.181 177.501 176.300 0.033 0.000 1.144 49 D CA 2.774 56.797 54.000 0.038 0.000 0.975 49 D CB -1.250 39.574 40.800 0.040 0.000 1.125 49 D HN 2.229 nan 8.370 nan 0.000 0.412 50 G N -0.402 108.417 108.800 0.033 0.000 2.182 50 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.248 50 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.248 50 G C -0.043 174.874 174.900 0.029 0.000 1.042 50 G CA 0.520 45.637 45.100 0.029 0.000 0.775 50 G HN 0.438 nan 8.290 nan 0.000 0.501 51 K N 0.047 120.467 120.400 0.034 0.000 2.345 51 K HA 0.502 4.821 4.320 -0.000 0.000 0.255 51 K C -0.286 176.337 176.600 0.039 0.000 0.934 51 K CA -0.797 55.510 56.287 0.034 0.000 0.801 51 K CB 1.556 34.078 32.500 0.036 0.000 1.137 51 K HN 0.068 nan 8.250 nan 0.000 0.424 52 Q N 2.225 122.047 119.800 0.036 0.000 2.290 52 Q HA 0.383 4.723 4.340 -0.000 0.000 0.259 52 Q C -0.717 175.310 176.000 0.044 0.000 0.941 52 Q CA -0.535 55.292 55.803 0.040 0.000 0.912 52 Q CB 2.118 30.875 28.738 0.032 0.000 1.244 52 Q HN 0.330 nan 8.270 nan 0.000 0.441 53 V N 2.314 122.262 119.914 0.057 0.000 2.864 53 V HA 0.272 4.392 4.120 -0.000 0.000 0.314 53 V C -0.294 175.844 176.094 0.073 0.000 1.073 53 V CA -0.767 61.572 62.300 0.065 0.000 0.956 53 V CB 2.297 34.165 31.823 0.075 0.000 1.023 53 V HN 0.672 nan 8.190 nan 0.000 0.435 54 E N 3.336 123.580 120.200 0.072 0.000 2.044 54 E HA 0.290 4.640 4.350 -0.000 0.000 0.282 54 E C -1.182 175.487 176.600 0.116 0.000 1.031 54 E CA -0.631 55.818 56.400 0.082 0.000 0.824 54 E CB 1.656 31.392 29.700 0.060 0.000 1.076 54 E HN 0.255 nan 8.360 nan 0.000 0.395 55 L N 3.059 124.373 121.223 0.151 0.000 2.272 55 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 55 L C -0.142 176.867 176.870 0.232 0.000 1.045 55 L CA -0.332 54.626 54.840 0.197 0.000 0.842 55 L CB 0.761 42.959 42.059 0.231 0.000 1.224 55 L HN 0.526 nan 8.230 nan 0.000 0.430 56 A N 6.705 129.669 122.820 0.239 0.000 2.655 56 A HA 0.301 4.621 4.320 -0.000 0.000 0.297 56 A C 0.086 177.884 177.584 0.356 0.000 1.461 56 A CA -0.285 51.901 52.037 0.249 0.000 1.146 56 A CB -0.937 18.250 19.000 0.312 0.000 1.108 56 A HN 0.683 nan 8.150 nan 0.000 0.550 57 L N 2.379 123.792 121.223 0.317 0.000 2.418 57 L HA 0.168 4.508 4.340 -0.000 0.000 0.274 57 L C 0.116 177.201 176.870 0.357 0.000 1.135 57 L CA -0.144 54.950 54.840 0.423 0.000 0.870 57 L CB 0.157 42.513 42.059 0.496 0.000 1.154 57 L HN 0.760 nan 8.230 nan 0.000 0.462 58 W N 2.184 123.650 121.300 0.277 0.000 2.901 58 W HA 0.532 5.191 4.660 -0.000 0.000 0.436 58 W C -0.149 176.519 176.519 0.247 0.000 1.613 58 W CA 0.003 57.489 57.345 0.235 0.000 1.538 58 W CB 0.614 30.152 29.460 0.130 0.000 1.983 58 W HN 0.313 nan 8.180 nan 0.000 0.692 59 D N -1.962 118.710 120.400 0.453 0.000 2.706 59 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 59 D C 0.088 176.513 176.300 0.209 0.000 1.241 59 D CA -0.274 53.890 54.000 0.272 0.000 0.784 59 D CB 1.371 42.356 40.800 0.308 0.000 1.521 59 D HN 0.317 nan 8.370 nan 0.000 0.461 60 T N -0.552 114.077 114.554 0.124 0.000 3.001 60 T HA 0.446 4.796 4.350 -0.000 0.000 0.251 60 T C 1.054 175.830 174.700 0.127 0.000 1.040 60 T CA 0.360 62.525 62.100 0.108 0.000 0.985 60 T CB 0.044 68.962 68.868 0.084 0.000 1.011 60 T HN 0.604 nan 8.240 nan 0.000 0.509 61 A N 1.225 124.114 122.820 0.114 0.000 2.573 61 A HA 0.396 4.716 4.320 -0.000 0.000 0.266 61 A C 1.770 179.431 177.584 0.128 0.000 1.007 61 A CA 0.798 52.903 52.037 0.113 0.000 0.878 61 A CB -1.374 17.683 19.000 0.096 0.000 0.886 61 A HN 1.574 nan 8.150 nan 0.000 0.507 62 G N 1.645 110.534 108.800 0.148 0.000 2.313 62 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 62 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 62 G C 0.849 175.903 174.900 0.256 0.000 1.023 62 G CA 0.566 45.774 45.100 0.180 0.000 0.626 62 G HN 0.747 nan 8.290 nan 0.000 0.503 63 Q N 0.305 120.236 119.800 0.220 0.000 2.432 63 Q HA 0.183 4.523 4.340 -0.000 0.000 0.205 63 Q C 1.919 178.046 176.000 0.211 0.000 0.945 63 Q CA 1.063 57.010 55.803 0.241 0.000 0.924 63 Q CB 0.039 28.865 28.738 0.147 0.000 1.016 63 Q HN 0.650 nan 8.270 nan 0.000 0.503 64 E N 0.634 120.948 120.200 0.191 0.000 2.338 64 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 64 E C 0.956 177.532 176.600 -0.040 0.000 1.007 64 E CA 0.856 57.342 56.400 0.144 0.000 0.849 64 E CB 0.148 29.990 29.700 0.236 0.000 0.774 64 E HN 0.253 nan 8.360 nan 0.000 0.506 65 D N -0.845 119.470 120.400 -0.143 0.000 2.262 65 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 65 D C -0.235 175.770 176.300 -0.492 0.000 0.964 65 D CA 0.573 54.316 54.000 -0.427 0.000 0.875 65 D CB 0.192 40.547 40.800 -0.741 0.000 0.996 65 D HN 0.203 nan 8.370 nan 0.000 0.497 66 Y N 1.929 122.233 120.300 0.007 0.000 2.535 66 Y HA 0.139 4.689 4.550 -0.000 0.000 0.349 66 Y C 1.108 177.004 175.900 -0.006 0.000 0.992 66 Y CA -0.778 57.325 58.100 0.004 0.000 1.248 66 Y CB 0.688 39.156 38.460 0.012 0.000 1.124 66 Y HN -0.248 nan 8.280 nan 0.000 0.520 67 D N 1.350 121.785 120.400 0.058 0.000 2.108 67 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 67 D C 1.906 178.243 176.300 0.063 0.000 0.995 67 D CA 1.534 55.552 54.000 0.030 0.000 0.834 67 D CB 0.147 40.957 40.800 0.017 0.000 0.967 67 D HN 0.395 nan 8.370 nan 0.000 0.446 68 R N 0.072 120.625 120.500 0.088 0.000 2.237 68 R HA 0.031 4.371 4.340 -0.000 0.000 0.219 68 R C 2.219 178.562 176.300 0.072 0.000 1.080 68 R CA 0.239 56.394 56.100 0.093 0.000 0.995 68 R CB -0.300 30.054 30.300 0.090 0.000 0.875 68 R HN 0.341 nan 8.270 nan 0.000 0.462 69 L N -0.659 120.604 121.223 0.068 0.000 2.115 69 L HA 0.026 4.366 4.340 -0.000 0.000 0.200 69 L C 2.609 179.467 176.870 -0.019 0.000 1.094 69 L CA 0.500 55.362 54.840 0.037 0.000 0.769 69 L CB -0.698 41.391 42.059 0.050 0.000 0.931 69 L HN 0.033 nan 8.230 nan 0.000 0.455 70 R N 0.822 121.311 120.500 -0.018 0.000 2.227 70 R HA -0.223 4.117 4.340 -0.000 0.000 0.259 70 R C -0.675 175.401 176.300 -0.375 0.000 1.139 70 R CA 2.553 58.581 56.100 -0.121 0.000 0.969 70 R CB -1.529 28.754 30.300 -0.029 0.000 0.903 70 R HN 0.280 nan 8.270 nan 0.000 0.452 71 P HA -0.150 nan 4.420 nan 0.000 0.229 71 P C 0.885 178.031 177.300 -0.257 0.000 1.150 71 P CA 1.209 64.046 63.100 -0.439 0.000 0.765 71 P CB -0.161 31.237 31.700 -0.504 0.000 0.783 72 L N -1.080 120.024 121.223 -0.198 0.000 2.492 72 L HA 0.028 4.368 4.340 -0.000 0.000 0.223 72 L C 2.051 178.795 176.870 -0.209 0.000 1.132 72 L CA 0.715 55.490 54.840 -0.109 0.000 0.850 72 L CB -0.644 41.397 42.059 -0.030 0.000 0.966 72 L HN -0.067 nan 8.230 nan 0.000 0.454 73 S N -1.252 114.212 115.700 -0.394 0.000 2.603 73 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 73 S C 1.328 175.561 174.600 -0.612 0.000 0.967 73 S CA 0.249 58.120 58.200 -0.548 0.000 0.920 73 S CB -0.056 62.886 63.200 -0.431 0.000 0.773 73 S HN 0.358 nan 8.310 nan 0.000 0.529 74 Y N 1.532 121.668 120.300 -0.274 0.000 2.436 74 Y HA 0.238 4.788 4.550 -0.000 0.000 0.288 74 Y C -1.807 173.998 175.900 -0.158 0.000 1.112 74 Y CA -1.599 56.377 58.100 -0.207 0.000 1.220 74 Y CB -1.722 36.661 38.460 -0.128 0.000 1.073 74 Y HN 0.104 nan 8.280 nan 0.000 0.552 75 P HA -0.033 nan 4.420 nan 0.000 0.266 75 P C -0.277 177.003 177.300 -0.033 0.000 1.195 75 P CA 0.695 63.810 63.100 0.025 0.000 0.768 75 P CB 0.515 32.232 31.700 0.028 0.000 0.838 76 D N -0.939 119.463 120.400 0.002 0.000 2.751 76 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 76 D C -0.311 175.976 176.300 -0.022 0.000 1.149 76 D CA 1.283 55.284 54.000 0.002 0.000 0.682 76 D CB -1.883 38.929 40.800 0.021 0.000 1.068 76 D HN 0.328 nan 8.370 nan 0.000 0.429 77 T N -0.050 114.485 114.554 -0.031 0.000 2.907 77 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 77 T C 1.129 175.825 174.700 -0.006 0.000 1.004 77 T CA -0.580 61.497 62.100 -0.039 0.000 1.063 77 T CB 1.649 70.495 68.868 -0.038 0.000 0.992 77 T HN -0.023 nan 8.240 nan 0.000 0.483 78 D N 0.610 121.011 120.400 0.001 0.000 2.753 78 D HA 0.167 4.807 4.640 -0.000 0.000 0.291 78 D C 0.213 176.504 176.300 -0.016 0.000 1.075 78 D CA 0.266 54.267 54.000 0.003 0.000 0.946 78 D CB 0.703 41.514 40.800 0.019 0.000 1.376 78 D HN 0.302 nan 8.370 nan 0.000 0.482 79 V N 1.177 121.080 119.914 -0.020 0.000 2.823 79 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 79 V C -1.563 174.505 176.094 -0.043 0.000 1.072 79 V CA -0.652 61.614 62.300 -0.056 0.000 0.937 79 V CB 2.643 34.410 31.823 -0.093 0.000 1.013 79 V HN -0.045 nan 8.190 nan 0.000 0.430 80 I N 5.472 126.004 120.570 -0.064 0.000 2.646 80 I HA 0.494 4.663 4.170 -0.000 0.000 0.299 80 I C -1.046 175.013 176.117 -0.096 0.000 1.036 80 I CA -0.813 60.453 61.300 -0.056 0.000 1.074 80 I CB 2.278 40.253 38.000 -0.043 0.000 1.258 80 I HN 0.439 nan 8.210 nan 0.000 0.430 81 L N 5.961 127.115 121.223 -0.115 0.000 2.366 81 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 81 L C -0.413 176.368 176.870 -0.149 0.000 1.010 81 L CA -0.205 54.539 54.840 -0.159 0.000 0.879 81 L CB 1.353 43.258 42.059 -0.257 0.000 1.228 81 L HN 0.556 nan 8.230 nan 0.000 0.439 82 M N 2.706 122.239 119.600 -0.113 0.000 2.146 82 M HA 0.259 4.739 4.480 -0.000 0.000 0.352 82 M C -0.700 175.555 176.300 -0.075 0.000 1.343 82 M CA 0.076 55.281 55.300 -0.157 0.000 1.115 82 M CB 0.773 33.321 32.600 -0.087 0.000 1.657 82 M HN 0.609 nan 8.290 nan 0.000 0.471 83 C N 5.902 125.110 119.300 -0.155 0.000 2.397 83 C HA 0.897 5.357 4.460 -0.000 0.000 0.343 83 C C -0.559 174.530 174.990 0.164 0.000 1.188 83 C CA -0.320 58.688 59.018 -0.016 0.000 1.992 83 C CB 1.016 28.685 27.740 -0.119 0.000 2.358 83 C HN 0.884 nan 8.230 nan 0.000 0.518 84 F N 0.604 120.529 119.950 -0.043 0.000 2.817 84 F HA 0.697 5.224 4.527 -0.000 0.000 0.317 84 F C -0.865 174.944 175.800 0.015 0.000 1.168 84 F CA -0.807 57.196 58.000 0.004 0.000 0.911 84 F CB 0.818 39.833 39.000 0.025 0.000 1.337 84 F HN 0.387 nan 8.300 nan 0.000 0.464 85 S N 0.978 116.591 115.700 -0.144 0.000 2.532 85 S HA 0.587 5.057 4.470 -0.000 0.000 0.301 85 S C 0.776 175.283 174.600 -0.155 0.000 1.083 85 S CA -0.839 57.207 58.200 -0.256 0.000 1.025 85 S CB 1.047 64.206 63.200 -0.067 0.000 1.056 85 S HN 0.642 nan 8.310 nan 0.000 0.494 86 I N 2.284 122.743 120.570 -0.185 0.000 2.454 86 I HA -0.074 4.096 4.170 -0.000 0.000 0.254 86 I C 1.210 177.359 176.117 0.053 0.000 1.156 86 I CA 1.224 62.514 61.300 -0.017 0.000 1.433 86 I CB -0.933 37.043 38.000 -0.039 0.000 1.082 86 I HN 0.698 nan 8.210 nan 0.000 0.432 87 D N -0.066 120.351 120.400 0.029 0.000 2.690 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.236 87 D C 0.275 176.614 176.300 0.064 0.000 1.218 87 D CA 0.012 54.039 54.000 0.044 0.000 0.829 87 D CB 0.007 40.827 40.800 0.034 0.000 1.009 87 D HN 0.038 nan 8.370 nan 0.000 0.482 88 S N 0.398 116.159 115.700 0.102 0.000 2.325 88 S HA 0.311 4.781 4.470 -0.000 0.000 0.228 88 S C -2.663 172.030 174.600 0.155 0.000 0.942 88 S CA -0.820 57.449 58.200 0.115 0.000 1.070 88 S CB 1.324 64.593 63.200 0.114 0.000 1.232 88 S HN -0.152 nan 8.310 nan 0.000 0.405 89 P HA 0.179 nan 4.420 nan 0.000 0.245 89 P C 0.233 177.569 177.300 0.060 0.000 1.212 89 P CA 0.452 63.597 63.100 0.076 0.000 0.774 89 P CB 0.053 31.778 31.700 0.042 0.000 0.999 90 D N -0.801 119.643 120.400 0.074 0.000 2.194 90 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 90 D C 1.990 178.342 176.300 0.086 0.000 0.964 90 D CA 1.319 55.357 54.000 0.064 0.000 0.846 90 D CB -0.138 40.697 40.800 0.059 0.000 0.962 90 D HN 0.181 nan 8.370 nan 0.000 0.490 91 S N 0.192 115.969 115.700 0.129 0.000 2.439 91 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 91 S C 1.932 176.623 174.600 0.152 0.000 1.029 91 S CA -0.093 58.213 58.200 0.177 0.000 0.946 91 S CB -0.462 62.872 63.200 0.224 0.000 0.797 91 S HN 0.250 nan 8.310 nan 0.000 0.504 92 L N 1.488 122.766 121.223 0.092 0.000 2.131 92 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 92 L C 2.532 179.357 176.870 -0.076 0.000 1.092 92 L CA 1.748 56.517 54.840 -0.118 0.000 0.759 92 L CB -0.306 41.612 42.059 -0.234 0.000 0.903 92 L HN 0.380 nan 8.230 nan 0.000 0.435 93 E N -0.357 119.835 120.200 -0.013 0.000 2.208 93 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 93 E C 1.102 177.709 176.600 0.011 0.000 0.988 93 E CA 0.810 57.203 56.400 -0.011 0.000 0.828 93 E CB 0.138 29.837 29.700 -0.002 0.000 0.763 93 E HN 0.518 nan 8.360 nan 0.000 0.478 94 N N 0.218 118.949 118.700 0.052 0.000 2.383 94 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 94 N C 0.958 176.566 175.510 0.163 0.000 1.141 94 N CA 0.079 53.174 53.050 0.075 0.000 0.851 94 N CB 0.278 38.820 38.487 0.091 0.000 0.976 94 N HN 0.194 nan 8.380 nan 0.000 0.465 95 I N 1.090 121.739 120.570 0.132 0.000 2.193 95 I HA -0.082 4.088 4.170 -0.000 0.000 0.240 95 I C -0.787 175.400 176.117 0.116 0.000 1.084 95 I CA 1.362 62.757 61.300 0.159 0.000 1.365 95 I CB -1.646 36.351 38.000 -0.005 0.000 1.064 95 I HN 0.030 nan 8.210 nan 0.000 0.410 96 P HA 0.007 nan 4.420 nan 0.000 0.252 96 P C 0.709 178.013 177.300 0.007 0.000 1.218 96 P CA 0.719 63.830 63.100 0.018 0.000 0.807 96 P CB 0.102 31.793 31.700 -0.014 0.000 1.072 97 E N -0.171 120.026 120.200 -0.004 0.000 2.651 97 E HA 0.171 4.521 4.350 -0.000 0.000 0.213 97 E C 0.859 177.420 176.600 -0.066 0.000 1.028 97 E CA -0.147 56.235 56.400 -0.030 0.000 1.183 97 E CB -0.231 29.451 29.700 -0.031 0.000 1.188 97 E HN -0.051 nan 8.360 nan 0.000 0.444 98 K N -1.618 118.737 120.400 -0.076 0.000 2.979 98 K HA 0.027 4.347 4.320 -0.000 0.000 0.274 98 K C 0.419 176.912 176.600 -0.177 0.000 2.540 98 K CA 0.096 56.252 56.287 -0.217 0.000 1.434 98 K CB -0.732 31.524 32.500 -0.406 0.000 2.788 98 K HN 0.132 nan 8.250 nan 0.000 0.378 99 W N 2.406 123.716 121.300 0.018 0.000 2.352 99 W HA -0.115 4.545 4.660 -0.000 0.000 0.322 99 W C 2.257 178.780 176.519 0.007 0.000 1.208 99 W CA 2.019 59.378 57.345 0.023 0.000 1.286 99 W CB -0.880 28.597 29.460 0.028 0.000 1.167 99 W HN 0.277 nan 8.180 nan 0.000 0.469 100 T N 1.192 115.894 114.554 0.247 0.000 2.592 100 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 100 T C -0.490 174.266 174.700 0.094 0.000 1.060 100 T CA 2.398 64.577 62.100 0.132 0.000 1.167 100 T CB -1.934 66.983 68.868 0.083 0.000 0.863 100 T HN 0.066 nan 8.240 nan 0.000 0.431 101 P HA 0.014 nan 4.420 nan 0.000 0.229 101 P C 1.210 178.569 177.300 0.097 0.000 1.160 101 P CA 0.968 64.104 63.100 0.060 0.000 0.777 101 P CB 0.031 31.744 31.700 0.021 0.000 0.814 102 E N 0.148 120.415 120.200 0.110 0.000 2.190 102 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 102 E C 1.721 178.451 176.600 0.216 0.000 0.978 102 E CA 0.512 57.032 56.400 0.200 0.000 0.839 102 E CB 0.045 29.814 29.700 0.115 0.000 0.787 102 E HN -0.029 nan 8.360 nan 0.000 0.473 103 V N 1.578 121.549 119.914 0.096 0.000 2.719 103 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 103 V C 2.178 178.281 176.094 0.015 0.000 1.065 103 V CA 1.288 63.559 62.300 -0.048 0.000 1.086 103 V CB -0.277 31.527 31.823 -0.031 0.000 0.700 103 V HN 0.175 nan 8.190 nan 0.000 0.467 104 K N -0.377 120.066 120.400 0.071 0.000 2.002 104 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 104 K C 2.214 178.858 176.600 0.073 0.000 1.048 104 K CA 2.057 58.381 56.287 0.062 0.000 0.930 104 K CB -0.330 32.210 32.500 0.067 0.000 0.714 104 K HN 0.513 nan 8.250 nan 0.000 0.438 105 H N -0.173 118.915 119.070 0.029 0.000 2.267 105 H HA -0.126 4.429 4.556 -0.000 0.000 0.297 105 H C 1.787 177.040 175.328 -0.125 0.000 1.080 105 H CA 2.210 58.221 56.048 -0.062 0.000 1.278 105 H CB -0.185 29.529 29.762 -0.080 0.000 1.365 105 H HN 0.109 nan 8.280 nan 0.000 0.489 106 F N -0.860 119.080 119.950 -0.016 0.000 2.149 106 F HA 0.065 4.592 4.527 -0.000 0.000 0.294 106 F C 1.390 177.133 175.800 -0.096 0.000 1.095 106 F CA 0.513 58.478 58.000 -0.058 0.000 1.276 106 F CB 0.129 39.140 39.000 0.018 0.000 1.023 106 F HN 0.111 nan 8.300 nan 0.000 0.480 107 C N 2.942 122.281 119.300 0.065 0.000 2.288 107 C HA 0.367 4.827 4.460 -0.000 0.000 0.328 107 C C -2.059 172.921 174.990 -0.016 0.000 1.071 107 C CA -1.881 57.136 59.018 -0.003 0.000 1.594 107 C CB -1.238 26.459 27.740 -0.071 0.000 1.700 107 C HN 0.031 nan 8.230 nan 0.000 0.436 108 P HA 0.218 nan 4.420 nan 0.000 0.274 108 P C -0.078 177.218 177.300 -0.007 0.000 1.231 108 P CA 0.330 63.418 63.100 -0.019 0.000 0.790 108 P CB 0.441 32.120 31.700 -0.035 0.000 0.951 109 N N -1.610 117.091 118.700 0.001 0.000 2.693 109 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 109 N C -0.574 174.946 175.510 0.016 0.000 1.119 109 N CA 0.828 53.885 53.050 0.013 0.000 0.717 109 N CB -2.294 36.199 38.487 0.011 0.000 1.071 109 N HN 0.173 nan 8.380 nan 0.000 0.555 110 V N 1.392 121.311 119.914 0.008 0.000 2.270 110 V HA 0.266 4.386 4.120 -0.000 0.000 0.263 110 V C -1.748 174.348 176.094 0.003 0.000 1.066 110 V CA -1.544 60.755 62.300 -0.001 0.000 0.857 110 V CB 0.727 32.540 31.823 -0.017 0.000 1.099 110 V HN 0.039 nan 8.190 nan 0.000 0.476 111 P HA 0.054 nan 4.420 nan 0.000 0.260 111 P C -0.396 176.901 177.300 -0.004 0.000 1.172 111 P CA 0.626 63.750 63.100 0.039 0.000 0.760 111 P CB 0.735 32.434 31.700 -0.003 0.000 0.773 112 I N 4.256 124.856 120.570 0.049 0.000 2.412 112 I HA 0.344 4.513 4.170 -0.000 0.000 0.296 112 I C 0.627 176.778 176.117 0.056 0.000 0.987 112 I CA -0.999 60.315 61.300 0.023 0.000 1.180 112 I CB 1.389 39.406 38.000 0.029 0.000 1.340 112 I HN 0.108 nan 8.210 nan 0.000 0.455 113 I N 5.687 126.253 120.570 -0.006 0.000 2.707 113 I HA 0.453 4.623 4.170 -0.000 0.000 0.309 113 I C -0.304 175.835 176.117 0.036 0.000 1.001 113 I CA -0.795 60.516 61.300 0.017 0.000 1.129 113 I CB 1.866 39.813 38.000 -0.089 0.000 1.308 113 I HN 0.356 nan 8.210 nan 0.000 0.466 114 L N 3.442 124.737 121.223 0.121 0.000 2.333 114 L HA 0.615 4.955 4.340 -0.000 0.000 0.269 114 L C -0.788 176.222 176.870 0.233 0.000 1.010 114 L CA -0.488 54.482 54.840 0.217 0.000 0.818 114 L CB 1.979 44.230 42.059 0.320 0.000 1.306 114 L HN 0.267 nan 8.230 nan 0.000 0.430 115 V N 3.043 123.134 119.914 0.296 0.000 2.398 115 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 115 V C 0.498 176.583 176.094 -0.016 0.000 1.014 115 V CA -0.627 61.715 62.300 0.070 0.000 0.838 115 V CB 1.249 33.023 31.823 -0.081 0.000 1.018 115 V HN 0.876 nan 8.190 nan 0.000 0.432 116 G N 3.501 112.268 108.800 -0.055 0.000 2.690 116 G HA2 0.028 3.988 3.960 -0.000 0.000 0.294 116 G HA3 0.028 3.988 3.960 -0.000 0.000 0.294 116 G C 0.157 174.817 174.900 -0.402 0.000 0.793 116 G CA -0.087 44.810 45.100 -0.338 0.000 1.818 116 G HN 0.580 nan 8.290 nan 0.000 0.515 117 N N 1.835 120.201 118.700 -0.555 0.000 2.530 117 N HA 0.096 4.836 4.740 -0.000 0.000 0.273 117 N C 0.207 175.561 175.510 -0.260 0.000 1.173 117 N CA -0.090 52.766 53.050 -0.324 0.000 0.967 117 N CB 0.401 38.726 38.487 -0.270 0.000 1.109 117 N HN 0.460 nan 8.380 nan 0.000 0.453 118 K N 1.443 121.745 120.400 -0.163 0.000 3.372 118 K HA -0.204 4.115 4.320 -0.000 0.000 0.272 118 K C 0.571 177.103 176.600 -0.112 0.000 1.037 118 K CA 0.347 56.561 56.287 -0.121 0.000 0.777 118 K CB -0.842 31.602 32.500 -0.092 0.000 1.347 118 K HN 0.686 nan 8.250 nan 0.000 0.460 119 K N 1.701 122.034 120.400 -0.112 0.000 2.211 119 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 119 K C 1.636 178.200 176.600 -0.060 0.000 1.050 119 K CA 1.837 58.075 56.287 -0.083 0.000 0.945 119 K CB 0.152 32.600 32.500 -0.086 0.000 0.732 119 K HN 0.497 nan 8.250 nan 0.000 0.451 120 D N 0.656 121.014 120.400 -0.070 0.000 2.264 120 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 120 D C 1.781 178.057 176.300 -0.039 0.000 0.966 120 D CA 0.661 54.626 54.000 -0.058 0.000 0.864 120 D CB -0.174 40.577 40.800 -0.081 0.000 0.933 120 D HN 0.298 nan 8.370 nan 0.000 0.499 121 L N 0.283 121.485 121.223 -0.035 0.000 2.456 121 L HA -0.030 4.310 4.340 -0.000 0.000 0.224 121 L C 2.882 179.752 176.870 -0.001 0.000 1.148 121 L CA 0.231 55.063 54.840 -0.012 0.000 0.825 121 L CB -0.364 41.690 42.059 -0.007 0.000 0.937 121 L HN -0.017 nan 8.230 nan 0.000 0.450 122 R N 0.543 121.041 120.500 -0.004 0.000 2.103 122 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 122 R C 1.140 177.444 176.300 0.005 0.000 1.142 122 R CA 1.445 57.549 56.100 0.007 0.000 0.960 122 R CB -0.040 30.265 30.300 0.009 0.000 0.858 122 R HN 0.198 nan 8.270 nan 0.000 0.439 123 N N 1.147 119.847 118.700 -0.001 0.000 3.271 123 N HA 0.035 4.775 4.740 -0.000 0.000 0.303 123 N C -1.800 173.712 175.510 0.002 0.000 1.415 123 N CA -0.103 52.947 53.050 0.000 0.000 1.159 123 N CB 0.283 38.768 38.487 -0.003 0.000 1.432 123 N HN 0.234 nan 8.380 nan 0.000 0.521 124 D N -0.631 119.775 120.400 0.009 0.000 2.269 124 D HA 0.194 4.834 4.640 -0.000 0.000 0.244 124 D C 0.876 177.191 176.300 0.025 0.000 0.992 124 D CA -0.463 53.549 54.000 0.020 0.000 0.894 124 D CB 2.007 42.825 40.800 0.030 0.000 1.248 124 D HN 0.148 nan 8.370 nan 0.000 0.468 125 E N 0.473 120.698 120.200 0.041 0.000 2.035 125 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 125 E C 1.650 178.284 176.600 0.057 0.000 0.966 125 E CA 0.491 56.917 56.400 0.044 0.000 0.823 125 E CB -0.099 29.632 29.700 0.051 0.000 0.791 125 E HN 0.619 nan 8.360 nan 0.000 0.459 126 H N 0.286 119.358 119.070 0.002 0.000 2.319 126 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 126 H C 1.942 177.274 175.328 0.007 0.000 1.092 126 H CA 2.452 58.503 56.048 0.005 0.000 1.302 126 H CB -0.358 29.407 29.762 0.006 0.000 1.373 126 H HN 0.388 nan 8.280 nan 0.000 0.497 127 T N -0.588 113.905 114.554 -0.102 0.000 2.588 127 T HA -0.182 4.168 4.350 -0.000 0.000 0.261 127 T C 2.131 176.743 174.700 -0.146 0.000 1.069 127 T CA 1.417 63.428 62.100 -0.148 0.000 1.172 127 T CB -0.641 68.238 68.868 0.018 0.000 0.863 127 T HN 0.362 nan 8.240 nan 0.000 0.408 128 R N 0.835 121.294 120.500 -0.067 0.000 2.366 128 R HA -0.333 4.007 4.340 -0.000 0.000 0.249 128 R C 2.715 178.975 176.300 -0.066 0.000 1.064 128 R CA 2.639 58.710 56.100 -0.049 0.000 0.925 128 R CB -0.664 29.617 30.300 -0.032 0.000 0.952 128 R HN 0.561 nan 8.270 nan 0.000 0.444 129 R N 0.667 121.106 120.500 -0.101 0.000 2.075 129 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 129 R C 2.010 178.249 176.300 -0.103 0.000 1.140 129 R CA 1.836 57.877 56.100 -0.098 0.000 0.928 129 R CB -0.184 30.047 30.300 -0.115 0.000 0.834 129 R HN 0.205 nan 8.270 nan 0.000 0.429 130 E N 0.829 120.927 120.200 -0.169 0.000 2.169 130 E HA -0.254 4.095 4.350 -0.000 0.000 0.202 130 E C 2.120 178.687 176.600 -0.055 0.000 1.016 130 E CA 1.321 57.649 56.400 -0.119 0.000 0.817 130 E CB -0.335 29.270 29.700 -0.159 0.000 0.736 130 E HN 0.439 nan 8.360 nan 0.000 0.462 131 L N 0.324 121.517 121.223 -0.050 0.000 1.988 131 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 131 L C 2.565 179.425 176.870 -0.017 0.000 1.071 131 L CA 1.276 56.104 54.840 -0.019 0.000 0.744 131 L CB -0.510 41.542 42.059 -0.011 0.000 0.893 131 L HN 0.076 nan 8.230 nan 0.000 0.433 132 A N -0.310 122.495 122.820 -0.026 0.000 1.948 132 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 132 A C 2.195 179.769 177.584 -0.017 0.000 1.177 132 A CA 1.673 53.698 52.037 -0.019 0.000 0.636 132 A CB -0.443 18.543 19.000 -0.024 0.000 0.815 132 A HN 0.278 nan 8.150 nan 0.000 0.449 133 K N -0.934 119.452 120.400 -0.022 0.000 2.173 133 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 133 K C 1.141 177.737 176.600 -0.007 0.000 1.046 133 K CA 1.229 57.508 56.287 -0.015 0.000 0.929 133 K CB -0.370 32.121 32.500 -0.016 0.000 0.720 133 K HN 0.468 nan 8.250 nan 0.000 0.453 134 M N 0.499 120.096 119.600 -0.005 0.000 2.475 134 M HA 0.088 4.568 4.480 -0.000 0.000 0.261 134 M C -0.408 175.892 176.300 0.000 0.000 1.177 134 M CA 0.090 55.390 55.300 0.000 0.000 0.979 134 M CB -0.266 32.337 32.600 0.005 0.000 1.482 134 M HN 0.032 nan 8.290 nan 0.000 0.484 135 K N 0.990 121.389 120.400 -0.002 0.000 3.150 135 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 135 K C -0.193 176.407 176.600 -0.000 0.000 1.028 135 K CA 0.611 56.897 56.287 -0.002 0.000 0.753 135 K CB -1.378 31.121 32.500 -0.001 0.000 1.288 135 K HN 0.506 nan 8.250 nan 0.000 0.473 136 Q N 0.067 119.866 119.800 -0.000 0.000 2.484 136 Q HA 0.449 4.789 4.340 -0.000 0.000 0.285 136 Q C -0.678 175.324 176.000 0.004 0.000 1.097 136 Q CA -0.979 54.827 55.803 0.004 0.000 0.802 136 Q CB 2.505 31.249 28.738 0.010 0.000 1.444 136 Q HN 0.379 nan 8.270 nan 0.000 0.429 137 E N -0.610 119.596 120.200 0.011 0.000 2.433 137 E HA 0.649 4.999 4.350 -0.000 0.000 0.273 137 E C -2.756 173.859 176.600 0.026 0.000 0.950 137 E CA -2.086 54.321 56.400 0.012 0.000 0.796 137 E CB 1.697 31.404 29.700 0.011 0.000 1.330 137 E HN 0.152 nan 8.360 nan 0.000 0.455 138 P HA 0.112 nan 4.420 nan 0.000 0.275 138 P C -0.670 176.667 177.300 0.062 0.000 1.266 138 P CA -0.566 62.562 63.100 0.047 0.000 0.793 138 P CB 0.442 32.164 31.700 0.037 0.000 1.074 139 V N 0.817 120.789 119.914 0.096 0.000 2.644 139 V HA 0.287 4.407 4.120 -0.000 0.000 0.295 139 V C 0.615 176.776 176.094 0.113 0.000 1.053 139 V CA -0.395 61.977 62.300 0.119 0.000 0.987 139 V CB 0.897 32.852 31.823 0.221 0.000 1.006 139 V HN 0.409 nan 8.190 nan 0.000 0.472 140 K N 3.590 124.045 120.400 0.092 0.000 2.139 140 K HA 0.445 4.765 4.320 -0.000 0.000 0.243 140 K C -1.828 174.849 176.600 0.128 0.000 0.983 140 K CA -2.104 54.236 56.287 0.088 0.000 0.890 140 K CB 1.465 33.996 32.500 0.052 0.000 1.090 140 K HN 0.218 nan 8.250 nan 0.000 0.445 141 P HA -0.089 nan 4.420 nan 0.000 0.216 141 P C 0.597 177.983 177.300 0.144 0.000 1.153 141 P CA 1.334 64.573 63.100 0.232 0.000 0.848 141 P CB 0.304 32.105 31.700 0.167 0.000 0.787 142 E N -0.293 119.949 120.200 0.069 0.000 2.160 142 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 142 E C 2.073 178.652 176.600 -0.036 0.000 0.991 142 E CA 0.844 57.255 56.400 0.018 0.000 0.810 142 E CB -0.339 29.369 29.700 0.014 0.000 0.742 142 E HN 0.384 nan 8.360 nan 0.000 0.466 143 E N -0.147 120.028 120.200 -0.042 0.000 2.047 143 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 143 E C 2.218 178.676 176.600 -0.236 0.000 0.987 143 E CA 1.088 57.427 56.400 -0.101 0.000 0.799 143 E CB -0.120 29.543 29.700 -0.062 0.000 0.752 143 E HN 0.332 nan 8.360 nan 0.000 0.449 144 G N 0.751 109.356 108.800 -0.325 0.000 2.403 144 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 144 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 144 G C 1.612 175.836 174.900 -1.126 0.000 1.154 144 G CA 0.340 44.871 45.100 -0.947 0.000 0.784 144 G HN 0.131 nan 8.290 nan 0.000 0.538 145 R N 0.057 120.265 120.500 -0.486 0.000 2.094 145 R HA -0.078 4.262 4.340 -0.000 0.000 0.239 145 R C 2.054 178.260 176.300 -0.156 0.000 1.137 145 R CA 1.561 57.583 56.100 -0.130 0.000 0.943 145 R CB -0.288 30.038 30.300 0.043 0.000 0.850 145 R HN 0.156 nan 8.270 nan 0.000 0.433 146 D N -0.283 120.026 120.400 -0.151 0.000 2.363 146 D HA -0.067 4.573 4.640 -0.000 0.000 0.220 146 D C 1.515 177.726 176.300 -0.149 0.000 0.994 146 D CA 0.436 54.367 54.000 -0.116 0.000 0.890 146 D CB 0.311 41.061 40.800 -0.083 0.000 0.906 146 D HN 0.036 nan 8.370 nan 0.000 0.530 147 M N 0.315 119.772 119.600 -0.239 0.000 2.248 147 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 147 M C 1.838 178.019 176.300 -0.199 0.000 1.079 147 M CA 1.077 56.230 55.300 -0.245 0.000 1.150 147 M CB -0.448 31.933 32.600 -0.366 0.000 1.366 147 M HN -0.057 nan 8.290 nan 0.000 0.433 148 A N 0.137 122.827 122.820 -0.218 0.000 1.929 148 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 148 A C 1.793 179.352 177.584 -0.042 0.000 1.176 148 A CA 1.784 53.773 52.037 -0.079 0.000 0.628 148 A CB -0.957 18.056 19.000 0.022 0.000 0.816 148 A HN 0.608 nan 8.150 nan 0.000 0.444 149 N N -0.525 118.140 118.700 -0.058 0.000 2.520 149 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 149 N C 1.581 177.063 175.510 -0.047 0.000 1.068 149 N CA 1.009 54.033 53.050 -0.043 0.000 0.911 149 N CB -0.367 38.095 38.487 -0.042 0.000 0.961 149 N HN 0.686 nan 8.380 nan 0.000 0.446 150 R N 1.264 121.726 120.500 -0.062 0.000 2.052 150 R HA 0.077 4.417 4.340 -0.000 0.000 0.224 150 R C 0.928 177.206 176.300 -0.036 0.000 1.165 150 R CA 0.792 56.860 56.100 -0.053 0.000 0.939 150 R CB -0.226 30.031 30.300 -0.070 0.000 0.834 150 R HN 0.245 nan 8.270 nan 0.000 0.435 151 I N -0.280 120.269 120.570 -0.034 0.000 2.967 151 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 151 I C 0.497 176.614 176.117 0.001 0.000 1.145 151 I CA 0.301 61.593 61.300 -0.013 0.000 1.704 151 I CB -0.110 37.886 38.000 -0.007 0.000 1.385 151 I HN 0.482 nan 8.210 nan 0.000 0.673 152 G N 2.594 111.392 108.800 -0.003 0.000 2.393 152 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.304 152 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.304 152 G C 0.428 175.341 174.900 0.023 0.000 0.977 152 G CA 0.420 45.522 45.100 0.004 0.000 0.803 152 G HN 1.036 nan 8.290 nan 0.000 0.511 153 A N -0.950 121.890 122.820 0.032 0.000 2.289 153 A HA 0.722 5.042 4.320 -0.000 0.000 0.298 153 A C 0.908 178.564 177.584 0.120 0.000 1.208 153 A CA 0.316 52.400 52.037 0.078 0.000 0.845 153 A CB 0.535 19.576 19.000 0.069 0.000 1.125 153 A HN 0.903 nan 8.150 nan 0.000 0.517 154 F N 3.060 123.011 119.950 0.003 0.000 2.076 154 F HA -0.236 4.290 4.527 -0.000 0.000 0.285 154 F C 1.235 177.044 175.800 0.014 0.000 1.083 154 F CA 2.704 60.707 58.000 0.005 0.000 1.294 154 F CB 0.020 39.019 39.000 -0.002 0.000 0.947 154 F HN 0.901 nan 8.300 nan 0.000 0.501 155 G N -3.366 105.598 108.800 0.273 0.000 2.442 155 G HA2 0.337 4.297 3.960 -0.000 0.000 0.296 155 G HA3 0.337 4.297 3.960 -0.000 0.000 0.296 155 G C -2.279 172.759 174.900 0.231 0.000 1.564 155 G CA -0.431 44.780 45.100 0.185 0.000 0.828 155 G HN 0.193 nan 8.290 nan 0.000 0.571 156 Y N 0.987 121.318 120.300 0.051 0.000 2.307 156 Y HA 0.848 5.398 4.550 -0.000 0.000 0.324 156 Y C 0.134 176.058 175.900 0.040 0.000 1.238 156 Y CA -1.187 56.940 58.100 0.045 0.000 1.280 156 Y CB 1.884 40.365 38.460 0.035 0.000 1.248 156 Y HN 0.782 nan 8.280 nan 0.000 0.508 157 M N 3.058 122.332 119.600 -0.544 0.000 2.534 157 M HA 0.381 4.861 4.480 -0.000 0.000 0.280 157 M C -1.986 173.877 176.300 -0.728 0.000 1.217 157 M CA -0.242 54.714 55.300 -0.574 0.000 0.893 157 M CB 2.045 34.495 32.600 -0.249 0.000 1.730 157 M HN 0.714 nan 8.290 nan 0.000 0.483 158 E N 1.205 121.103 120.200 -0.505 0.000 2.299 158 E HA 0.857 5.207 4.350 -0.000 0.000 0.260 158 E C -1.454 175.026 176.600 -0.201 0.000 0.944 158 E CA -0.899 55.309 56.400 -0.320 0.000 0.815 158 E CB 2.158 31.718 29.700 -0.232 0.000 1.252 158 E HN 0.916 nan 8.360 nan 0.000 0.418 159 C N -1.181 118.021 119.300 -0.162 0.000 3.307 159 C HA 0.671 5.131 4.460 -0.000 0.000 0.333 159 C C -0.751 174.175 174.990 -0.107 0.000 1.291 159 C CA -1.053 57.894 59.018 -0.118 0.000 1.273 159 C CB 0.993 28.668 27.740 -0.108 0.000 1.580 159 C HN 0.605 nan 8.230 nan 0.000 0.481 160 S N 0.761 116.410 115.700 -0.084 0.000 2.594 160 S HA 0.631 5.100 4.470 -0.000 0.000 0.322 160 S C 0.905 175.446 174.600 -0.099 0.000 1.085 160 S CA 0.307 58.448 58.200 -0.099 0.000 1.116 160 S CB 1.052 64.193 63.200 -0.098 0.000 0.979 160 S HN 1.986 nan 8.310 nan 0.000 0.465 161 A N 5.519 128.275 122.820 -0.105 0.000 1.902 161 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 161 A C 1.835 179.262 177.584 -0.262 0.000 1.181 161 A CA 1.304 53.304 52.037 -0.062 0.000 0.623 161 A CB -0.362 18.646 19.000 0.015 0.000 0.818 161 A HN 0.841 nan 8.150 nan 0.000 0.443 162 K N -0.592 119.473 120.400 -0.558 0.000 2.487 162 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 162 K C 1.090 177.290 176.600 -0.666 0.000 1.027 162 K CA 1.161 56.720 56.287 -1.213 0.000 1.054 162 K CB 0.122 32.083 32.500 -0.899 0.000 0.824 162 K HN 0.677 nan 8.250 nan 0.000 0.510 163 T N -3.361 111.001 114.554 -0.320 0.000 3.087 163 T HA 0.206 4.556 4.350 -0.000 0.000 0.283 163 T C 0.689 175.347 174.700 -0.070 0.000 0.956 163 T CA -0.502 61.501 62.100 -0.161 0.000 0.894 163 T CB 0.302 69.097 68.868 -0.122 0.000 1.160 163 T HN 0.076 nan 8.240 nan 0.000 0.532 164 K N 0.688 121.059 120.400 -0.048 0.000 3.553 164 K HA -0.167 4.153 4.320 -0.000 0.000 0.303 164 K C -0.709 175.894 176.600 0.006 0.000 1.327 164 K CA 0.944 57.238 56.287 0.011 0.000 0.983 164 K CB -1.329 31.188 32.500 0.028 0.000 1.275 164 K HN 0.597 nan 8.250 nan 0.000 0.453 165 D N 0.479 120.864 120.400 -0.025 0.000 2.338 165 D HA 0.232 4.872 4.640 -0.000 0.000 0.255 165 D C 1.036 177.322 176.300 -0.023 0.000 1.237 165 D CA 1.750 55.736 54.000 -0.024 0.000 0.883 165 D CB 0.315 41.091 40.800 -0.040 0.000 1.087 165 D HN 0.497 nan 8.370 nan 0.000 0.485 166 G N 2.690 111.486 108.800 -0.006 0.000 2.175 166 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 166 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 166 G C 1.149 176.051 174.900 0.003 0.000 0.982 166 G CA 0.230 45.320 45.100 -0.016 0.000 0.641 166 G HN 0.496 nan 8.290 nan 0.000 0.527 167 V N 0.344 120.289 119.914 0.052 0.000 2.323 167 V HA -0.034 4.086 4.120 -0.000 0.000 0.244 167 V C 2.717 178.939 176.094 0.214 0.000 1.041 167 V CA 2.542 64.915 62.300 0.122 0.000 1.025 167 V CB -0.354 31.573 31.823 0.173 0.000 0.656 167 V HN 0.392 nan 8.190 nan 0.000 0.451 168 R N 0.400 121.036 120.500 0.227 0.000 2.120 168 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 168 R C 2.083 178.484 176.300 0.168 0.000 1.123 168 R CA 1.406 57.681 56.100 0.292 0.000 0.975 168 R CB -0.302 30.130 30.300 0.219 0.000 0.866 168 R HN 0.567 nan 8.270 nan 0.000 0.446 169 E N -0.772 119.476 120.200 0.080 0.000 2.031 169 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 169 E C 1.930 178.511 176.600 -0.031 0.000 0.994 169 E CA 1.617 58.031 56.400 0.023 0.000 0.800 169 E CB -0.380 29.317 29.700 -0.005 0.000 0.752 169 E HN 0.035 nan 8.360 nan 0.000 0.447 170 V N 0.491 120.349 119.914 -0.092 0.000 2.250 170 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 170 V C 2.009 177.918 176.094 -0.308 0.000 1.060 170 V CA 2.018 64.183 62.300 -0.227 0.000 1.030 170 V CB -0.561 31.061 31.823 -0.336 0.000 0.643 170 V HN 0.208 nan 8.190 nan 0.000 0.445 171 F N 0.281 120.040 119.950 -0.318 0.000 2.186 171 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 171 F C 2.412 178.065 175.800 -0.244 0.000 1.090 171 F CA 1.697 59.402 58.000 -0.491 0.000 1.307 171 F CB -0.459 37.748 39.000 -1.321 0.000 1.019 171 F HN 0.199 nan 8.300 nan 0.000 0.489 172 E N -0.308 119.931 120.200 0.065 0.000 2.085 172 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 172 E C 2.226 178.825 176.600 -0.001 0.000 0.994 172 E CA 1.552 57.992 56.400 0.066 0.000 0.801 172 E CB -0.301 29.444 29.700 0.075 0.000 0.743 172 E HN 0.387 nan 8.360 nan 0.000 0.453 173 M N 0.119 119.690 119.600 -0.047 0.000 2.175 173 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 173 M C 2.203 178.390 176.300 -0.188 0.000 1.063 173 M CA 1.377 56.632 55.300 -0.075 0.000 1.119 173 M CB 0.018 32.587 32.600 -0.052 0.000 1.377 173 M HN 0.175 nan 8.290 nan 0.000 0.415 174 A N -0.468 122.228 122.820 -0.207 0.000 1.969 174 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 174 A C 1.966 179.452 177.584 -0.163 0.000 1.169 174 A CA 2.030 53.925 52.037 -0.236 0.000 0.635 174 A CB -0.966 17.886 19.000 -0.248 0.000 0.810 174 A HN 0.570 nan 8.150 nan 0.000 0.445 175 T N -0.576 113.934 114.554 -0.073 0.000 2.896 175 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 175 T C 2.031 176.701 174.700 -0.049 0.000 1.050 175 T CA 1.077 63.167 62.100 -0.016 0.000 1.140 175 T CB -0.195 68.707 68.868 0.057 0.000 0.877 175 T HN 0.474 nan 8.240 nan 0.000 0.457 176 R N 1.311 121.772 120.500 -0.066 0.000 2.073 176 R HA 0.032 4.372 4.340 -0.000 0.000 0.234 176 R C 2.911 179.121 176.300 -0.149 0.000 1.134 176 R CA 1.392 57.461 56.100 -0.052 0.000 0.952 176 R CB -0.637 29.666 30.300 0.006 0.000 0.850 176 R HN 0.403 nan 8.270 nan 0.000 0.433 177 A N 1.187 123.741 122.820 -0.444 0.000 1.978 177 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 177 A C 2.332 179.714 177.584 -0.337 0.000 1.170 177 A CA 1.724 53.256 52.037 -0.842 0.000 0.636 177 A CB -0.502 17.561 19.000 -1.561 0.000 0.810 177 A HN 0.429 nan 8.150 nan 0.000 0.448 178 A N -0.079 122.617 122.820 -0.206 0.000 1.855 178 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 178 A C 2.146 179.710 177.584 -0.033 0.000 1.191 178 A CA 1.393 53.377 52.037 -0.088 0.000 0.613 178 A CB -0.666 18.307 19.000 -0.045 0.000 0.829 178 A HN 0.458 nan 8.150 nan 0.000 0.442 179 L N -0.302 120.909 121.223 -0.020 0.000 1.990 179 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 179 L C 1.446 178.332 176.870 0.025 0.000 1.072 179 L CA 0.926 55.773 54.840 0.012 0.000 0.755 179 L CB -0.776 41.295 42.059 0.020 0.000 0.889 179 L HN 0.470 nan 8.230 nan 0.000 0.432 180 Q N -0.120 119.703 119.800 0.039 0.000 2.304 180 Q HA 0.291 4.631 4.340 -0.000 0.000 0.301 180 Q C -0.325 175.712 176.000 0.061 0.000 1.063 180 Q CA 0.444 56.291 55.803 0.073 0.000 0.947 180 Q CB 0.642 29.468 28.738 0.148 0.000 1.201 180 Q HN 0.439 nan 8.270 nan 0.000 0.389 181 A N 0.000 122.854 122.820 0.057 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 52.064 52.037 0.045 0.000 0.836 181 A CB 0.000 19.020 19.000 0.033 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486