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_F 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 0.000 177.596 177.584 0.020 0.000 1.274 3 A CA 0.000 52.047 52.037 0.016 0.000 0.836 3 A CB 0.000 19.007 19.000 0.012 0.000 0.831 4 I N 1.247 121.832 120.570 0.025 0.000 2.404 4 I HA 0.498 4.667 4.170 -0.001 0.000 0.293 4 I C 0.475 176.614 176.117 0.037 0.000 0.992 4 I CA -0.548 60.770 61.300 0.029 0.000 1.149 4 I CB 1.771 39.790 38.000 0.030 0.000 1.315 4 I HN 0.755 nan 8.210 nan 0.000 0.446 5 R N 6.372 126.897 120.500 0.041 0.000 2.312 5 R HA 0.417 4.756 4.340 -0.001 0.000 0.311 5 R C -1.130 175.212 176.300 0.070 0.000 1.004 5 R CA -0.575 55.558 56.100 0.055 0.000 0.902 5 R CB 0.901 31.235 30.300 0.056 0.000 1.073 5 R HN 0.454 nan 8.270 nan 0.000 0.457 6 K N 4.047 124.501 120.400 0.090 0.000 2.426 6 K HA 0.143 4.462 4.320 -0.001 0.000 0.254 6 K C -1.045 175.643 176.600 0.146 0.000 0.936 6 K CA -0.799 55.547 56.287 0.098 0.000 0.801 6 K CB 2.031 34.582 32.500 0.085 0.000 1.139 6 K HN 0.522 nan 8.250 nan 0.000 0.424 7 K N 4.042 124.523 120.400 0.135 0.000 2.167 7 K HA 0.130 4.449 4.320 -0.001 0.000 0.275 7 K C -0.380 176.315 176.600 0.158 0.000 1.103 7 K CA -0.233 56.161 56.287 0.178 0.000 0.963 7 K CB -0.102 32.408 32.500 0.016 0.000 1.243 7 K HN 0.490 nan 8.250 nan 0.000 0.407 8 L N 6.123 127.516 121.223 0.283 0.000 2.312 8 L HA 0.199 4.538 4.340 -0.001 0.000 0.287 8 L C -0.826 176.245 176.870 0.335 0.000 1.091 8 L CA -0.611 54.388 54.840 0.265 0.000 0.846 8 L CB 0.582 42.826 42.059 0.308 0.000 1.219 8 L HN 0.334 nan 8.230 nan 0.000 0.439 9 V N 5.924 125.965 119.914 0.212 0.000 2.904 9 V HA 0.365 4.484 4.120 -0.001 0.000 0.305 9 V C 0.086 176.304 176.094 0.207 0.000 1.067 9 V CA -0.506 61.941 62.300 0.245 0.000 1.044 9 V CB 1.856 33.785 31.823 0.177 0.000 1.050 9 V HN 0.683 nan 8.190 nan 0.000 0.475 10 I N 3.721 124.413 120.570 0.204 0.000 2.500 10 I HA 0.647 4.816 4.170 -0.001 0.000 0.286 10 I C -1.146 174.994 176.117 0.038 0.000 1.063 10 I CA -0.576 60.788 61.300 0.107 0.000 1.062 10 I CB 1.645 39.723 38.000 0.131 0.000 1.223 10 I HN 0.473 nan 8.210 nan 0.000 0.435 11 V N 3.759 123.624 119.914 -0.081 0.000 2.588 11 V HA 1.082 5.201 4.120 -0.001 0.000 0.304 11 V C -0.057 175.566 176.094 -0.785 0.000 1.042 11 V CA -0.187 61.909 62.300 -0.340 0.000 0.877 11 V CB 0.859 32.625 31.823 -0.094 0.000 0.996 11 V HN 0.998 nan 8.190 nan 0.000 0.425 12 G N 1.599 109.697 108.800 -1.169 0.000 2.616 12 G HA2 0.489 4.448 3.960 -0.001 0.000 0.294 12 G HA3 0.489 4.448 3.960 -0.001 0.000 0.294 12 G C -1.518 173.087 174.900 -0.490 0.000 1.489 12 G CA -0.783 43.726 45.100 -0.986 0.000 0.836 12 G HN 0.680 nan 8.290 nan 0.000 0.527 13 D N -0.045 120.359 120.400 0.006 0.000 2.515 13 D HA 0.202 4.841 4.640 -0.001 0.000 0.230 13 D C 1.886 178.325 176.300 0.233 0.000 1.181 13 D CA 1.312 55.551 54.000 0.398 0.000 0.875 13 D CB 0.747 41.748 40.800 0.334 0.000 1.213 13 D HN 0.589 nan 8.370 nan 0.000 0.478 14 G N 1.447 110.401 108.800 0.257 0.000 2.681 14 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.220 14 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.220 14 G C 1.421 176.393 174.900 0.119 0.000 1.210 14 G CA 2.031 47.236 45.100 0.175 0.000 0.783 14 G HN 0.597 nan 8.290 nan 0.000 0.609 15 A N -0.553 122.331 122.820 0.106 0.000 1.930 15 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 15 A C 2.573 180.192 177.584 0.058 0.000 1.175 15 A CA 1.745 53.829 52.037 0.079 0.000 0.627 15 A CB -1.009 18.039 19.000 0.079 0.000 0.815 15 A HN 0.527 nan 8.150 nan 0.000 0.443 16 C N -1.551 117.782 119.300 0.055 0.000 2.222 16 C HA -0.016 4.444 4.460 -0.001 0.000 0.257 16 C C 2.001 176.990 174.990 -0.001 0.000 1.093 16 C CA 1.579 60.610 59.018 0.023 0.000 1.796 16 C CB -1.434 26.301 27.740 -0.007 0.000 1.733 16 C HN 1.311 nan 8.230 nan 0.000 0.389 17 G N -1.603 107.192 108.800 -0.009 0.000 3.198 17 G HA2 0.044 4.003 3.960 -0.001 0.000 0.228 17 G HA3 0.044 4.003 3.960 -0.001 0.000 0.228 17 G C 0.354 175.245 174.900 -0.015 0.000 1.499 17 G CA 0.168 45.261 45.100 -0.012 0.000 1.104 17 G HN 0.520 nan 8.290 nan 0.000 0.563 18 K N -0.411 119.988 120.400 -0.001 0.000 2.044 18 K HA 0.004 4.323 4.320 -0.001 0.000 0.204 18 K C 2.409 179.027 176.600 0.030 0.000 1.049 18 K CA 1.597 57.891 56.287 0.012 0.000 0.945 18 K CB -0.120 32.391 32.500 0.019 0.000 0.724 18 K HN 0.184 nan 8.250 nan 0.000 0.440 19 T N 1.267 115.839 114.554 0.031 0.000 2.833 19 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 19 T C 2.141 176.788 174.700 -0.087 0.000 1.054 19 T CA 1.036 63.138 62.100 0.003 0.000 1.135 19 T CB -0.337 68.556 68.868 0.041 0.000 0.869 19 T HN 0.273 nan 8.240 nan 0.000 0.466 20 C N 0.792 120.075 119.300 -0.028 0.000 2.473 20 C HA 0.039 4.498 4.460 -0.001 0.000 0.279 20 C C 2.549 177.526 174.990 -0.021 0.000 1.250 20 C CA 0.027 59.045 59.018 0.001 0.000 1.713 20 C CB -1.323 26.468 27.740 0.084 0.000 2.066 20 C HN 0.423 nan 8.230 nan 0.000 0.474 21 L N 0.775 122.001 121.223 0.005 0.000 2.119 21 L HA -0.247 4.092 4.340 -0.001 0.000 0.226 21 L C 2.125 179.038 176.870 0.072 0.000 1.093 21 L CA 2.093 56.971 54.840 0.062 0.000 0.806 21 L CB -0.922 41.187 42.059 0.084 0.000 0.902 21 L HN 0.384 nan 8.230 nan 0.000 0.444 22 L N -2.380 118.805 121.223 -0.062 0.000 2.249 22 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 22 L C 2.378 178.914 176.870 -0.556 0.000 1.090 22 L CA 0.450 55.157 54.840 -0.221 0.000 0.802 22 L CB -0.279 41.633 42.059 -0.244 0.000 0.947 22 L HN 0.169 nan 8.230 nan 0.000 0.453 23 I N -0.612 119.589 120.570 -0.616 0.000 2.202 23 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 23 I C 2.468 178.479 176.117 -0.177 0.000 1.091 23 I CA 0.973 62.009 61.300 -0.439 0.000 1.368 23 I CB -0.279 37.556 38.000 -0.274 0.000 1.058 23 I HN -0.006 nan 8.210 nan 0.000 0.410 24 V N 0.925 120.800 119.914 -0.065 0.000 2.233 24 V HA -0.331 3.788 4.120 -0.001 0.000 0.247 24 V C 2.338 178.442 176.094 0.017 0.000 1.050 24 V CA 2.228 64.546 62.300 0.031 0.000 1.010 24 V CB -0.787 31.085 31.823 0.082 0.000 0.637 24 V HN 0.386 nan 8.190 nan 0.000 0.444 25 F N 2.135 121.990 119.950 -0.158 0.000 2.202 25 F HA -0.203 4.323 4.527 -0.001 0.000 0.301 25 F C 2.567 178.248 175.800 -0.199 0.000 1.082 25 F CA 1.685 59.535 58.000 -0.251 0.000 1.313 25 F CB -0.543 38.062 39.000 -0.657 0.000 1.024 25 F HN 0.275 nan 8.300 nan 0.000 0.495 26 S N -1.080 114.413 115.700 -0.345 0.000 2.461 26 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 26 S C 1.481 175.979 174.600 -0.169 0.000 1.005 26 S CA 0.661 58.710 58.200 -0.251 0.000 0.942 26 S CB -0.309 62.951 63.200 0.101 0.000 0.776 26 S HN 0.498 nan 8.310 nan 0.000 0.514 27 K N 0.456 120.768 120.400 -0.147 0.000 2.501 27 K HA 0.178 4.497 4.320 -0.001 0.000 0.204 27 K C -0.898 175.659 176.600 -0.071 0.000 1.067 27 K CA -0.049 56.182 56.287 -0.095 0.000 1.060 27 K CB 0.398 32.854 32.500 -0.073 0.000 0.873 27 K HN 0.011 nan 8.250 nan 0.000 0.540 28 D N 2.941 123.291 120.400 -0.083 0.000 2.764 28 D HA -0.227 4.413 4.640 -0.001 0.000 0.223 28 D C -0.443 175.863 176.300 0.010 0.000 1.207 28 D CA 1.429 55.418 54.000 -0.019 0.000 0.614 28 D CB -0.573 40.217 40.800 -0.018 0.000 1.007 28 D HN 0.378 nan 8.370 nan 0.000 0.407 29 Q N -0.147 119.666 119.800 0.022 0.000 2.281 29 Q HA 0.344 4.684 4.340 -0.001 0.000 0.263 29 Q C -1.602 174.457 176.000 0.098 0.000 0.989 29 Q CA -0.809 55.022 55.803 0.046 0.000 0.852 29 Q CB 0.949 29.690 28.738 0.005 0.000 1.337 29 Q HN 0.043 nan 8.270 nan 0.000 0.418 30 F N 6.362 126.291 119.950 -0.035 0.000 2.411 30 F HA 0.549 5.075 4.527 -0.001 0.000 0.350 30 F C -2.025 173.755 175.800 -0.034 0.000 1.114 30 F CA -2.415 55.561 58.000 -0.040 0.000 1.135 30 F CB 1.044 40.025 39.000 -0.033 0.000 1.120 30 F HN 0.374 nan 8.300 nan 0.000 0.495 31 P HA 0.088 nan 4.420 nan 0.000 0.273 31 P C -0.262 176.644 177.300 -0.658 0.000 1.319 31 P CA 0.220 63.036 63.100 -0.474 0.000 0.885 31 P CB 0.637 32.119 31.700 -0.363 0.000 1.015 32 E N 1.235 121.231 120.200 -0.340 0.000 2.347 32 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 32 E C 1.373 177.883 176.600 -0.150 0.000 1.008 32 E CA 0.683 56.960 56.400 -0.205 0.000 0.852 32 E CB 0.100 29.777 29.700 -0.040 0.000 0.783 32 E HN 0.256 nan 8.360 nan 0.000 0.505 33 V N -0.460 119.373 119.914 -0.136 0.000 2.597 33 V HA -0.040 4.079 4.120 -0.001 0.000 0.220 33 V C 0.354 176.435 176.094 -0.021 0.000 1.134 33 V CA 0.497 62.766 62.300 -0.051 0.000 1.159 33 V CB -0.260 31.553 31.823 -0.018 0.000 0.788 33 V HN 0.136 nan 8.190 nan 0.000 0.502 34 Y N 0.824 121.042 120.300 -0.138 0.000 2.331 34 Y HA 0.608 5.157 4.550 -0.001 0.000 0.338 34 Y C -0.426 175.379 175.900 -0.158 0.000 0.976 34 Y CA -0.953 57.077 58.100 -0.117 0.000 1.137 34 Y CB 1.291 39.703 38.460 -0.079 0.000 1.172 34 Y HN 0.054 nan 8.280 nan 0.000 0.478 35 V N 9.652 129.216 119.914 -0.584 0.000 2.439 35 V HA 0.216 4.335 4.120 -0.001 0.000 0.271 35 V C -1.928 173.662 176.094 -0.839 0.000 1.040 35 V CA -1.292 60.676 62.300 -0.554 0.000 1.002 35 V CB 0.187 31.803 31.823 -0.345 0.000 1.000 35 V HN 0.719 nan 8.190 nan 0.000 0.477 36 P HA 0.382 nan 4.420 nan 0.000 0.278 36 P C 0.504 177.726 177.300 -0.129 0.000 1.258 36 P CA -0.383 62.578 63.100 -0.232 0.000 0.811 36 P CB 0.843 32.588 31.700 0.075 0.000 1.063 37 T N -1.867 112.685 114.554 -0.003 0.000 3.023 37 T HA 0.134 4.483 4.350 -0.001 0.000 0.249 37 T C 0.588 175.334 174.700 0.076 0.000 1.050 37 T CA 0.244 62.359 62.100 0.026 0.000 1.088 37 T CB 0.076 68.979 68.868 0.058 0.000 0.946 37 T HN 0.177 nan 8.240 nan 0.000 0.480 38 V N 2.008 121.983 119.914 0.102 0.000 2.435 38 V HA 0.610 4.730 4.120 -0.001 0.000 0.290 38 V C -1.090 175.123 176.094 0.199 0.000 1.030 38 V CA -1.237 61.134 62.300 0.117 0.000 0.881 38 V CB 1.290 33.159 31.823 0.076 0.000 0.983 38 V HN 0.218 nan 8.190 nan 0.000 0.445 39 F N 3.727 123.683 119.950 0.009 0.000 2.449 39 F HA 0.550 5.076 4.527 -0.002 0.000 0.342 39 F C 0.500 176.291 175.800 -0.015 0.000 1.127 39 F CA -0.975 57.025 58.000 -0.001 0.000 0.975 39 F CB 1.287 40.302 39.000 0.026 0.000 1.146 39 F HN 0.655 nan 8.300 nan 0.000 0.444 40 E N 2.837 122.740 120.200 -0.496 0.000 2.369 40 E HA 0.086 4.436 4.350 -0.001 0.000 0.255 40 E C -0.607 175.587 176.600 -0.676 0.000 1.172 40 E CA -0.660 55.465 56.400 -0.458 0.000 0.932 40 E CB 0.525 30.024 29.700 -0.335 0.000 1.040 40 E HN 0.524 nan 8.360 nan 0.000 0.454 41 N N 0.608 119.005 118.700 -0.504 0.000 2.468 41 N HA 0.049 4.788 4.740 -0.001 0.000 0.265 41 N C -1.325 173.953 175.510 -0.386 0.000 1.199 41 N CA 0.433 53.137 53.050 -0.576 0.000 0.928 41 N CB 0.171 38.219 38.487 -0.731 0.000 1.059 41 N HN 0.318 nan 8.380 nan 0.000 0.467 42 Y N 2.052 122.063 120.300 -0.481 0.000 2.470 42 Y HA 0.448 4.997 4.550 -0.001 0.000 0.341 42 Y C -1.384 174.442 175.900 -0.124 0.000 1.021 42 Y CA -1.145 56.781 58.100 -0.291 0.000 1.025 42 Y CB 1.067 39.349 38.460 -0.297 0.000 1.266 42 Y HN 0.215 nan 8.280 nan 0.000 0.448 43 V N 6.103 125.678 119.914 -0.566 0.000 2.385 43 V HA 0.783 4.902 4.120 -0.001 0.000 0.269 43 V C 0.178 175.695 176.094 -0.961 0.000 1.043 43 V CA -0.113 61.859 62.300 -0.546 0.000 0.906 43 V CB 0.363 32.031 31.823 -0.259 0.000 0.995 43 V HN 0.907 nan 8.190 nan 0.000 0.467 44 A N 4.400 126.846 122.820 -0.623 0.000 2.354 44 A HA 0.769 5.089 4.320 -0.001 0.000 0.321 44 A C -0.614 176.854 177.584 -0.195 0.000 1.125 44 A CA -0.794 50.953 52.037 -0.482 0.000 0.799 44 A CB 0.946 19.717 19.000 -0.382 0.000 1.293 44 A HN 0.740 nan 8.150 nan 0.000 0.452 45 D N 0.298 120.614 120.400 -0.140 0.000 2.181 45 D HA 0.614 5.253 4.640 -0.001 0.000 0.248 45 D C -1.010 175.287 176.300 -0.005 0.000 1.020 45 D CA 0.173 54.142 54.000 -0.053 0.000 0.891 45 D CB 2.390 43.163 40.800 -0.046 0.000 1.187 45 D HN 0.470 nan 8.370 nan 0.000 0.443 46 I N 0.452 121.048 120.570 0.043 0.000 2.731 46 I HA 0.051 4.220 4.170 -0.001 0.000 0.289 46 I C -1.231 174.931 176.117 0.076 0.000 1.399 46 I CA -0.478 60.876 61.300 0.089 0.000 1.048 46 I CB 2.165 40.278 38.000 0.188 0.000 1.345 46 I HN 0.226 nan 8.210 nan 0.000 0.425 47 E N 7.056 127.297 120.200 0.068 0.000 2.283 47 E HA 0.623 4.972 4.350 -0.001 0.000 0.278 47 E C -1.545 175.095 176.600 0.067 0.000 1.027 47 E CA -0.578 55.855 56.400 0.056 0.000 0.843 47 E CB 1.524 31.250 29.700 0.043 0.000 1.062 47 E HN 0.441 nan 8.360 nan 0.000 0.401 48 V N 0.792 120.741 119.914 0.059 0.000 2.711 48 V HA 0.291 4.410 4.120 -0.001 0.000 0.304 48 V C -0.889 175.232 176.094 0.046 0.000 1.097 48 V CA -1.020 61.315 62.300 0.057 0.000 0.906 48 V CB 1.651 33.514 31.823 0.067 0.000 1.015 48 V HN 0.802 nan 8.190 nan 0.000 0.427 49 D N 3.043 123.467 120.400 0.040 0.000 2.737 49 D HA -0.099 4.540 4.640 -0.001 0.000 0.233 49 D C 1.413 177.731 176.300 0.030 0.000 1.155 49 D CA 2.532 56.553 54.000 0.034 0.000 0.667 49 D CB -1.361 39.460 40.800 0.036 0.000 1.060 49 D HN 2.187 nan 8.370 nan 0.000 0.427 50 G N -1.044 107.773 108.800 0.030 0.000 2.148 50 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.254 50 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.254 50 G C 0.083 174.999 174.900 0.027 0.000 0.981 50 G CA 0.584 45.700 45.100 0.026 0.000 0.670 50 G HN 0.502 nan 8.290 nan 0.000 0.528 51 K N 0.565 120.984 120.400 0.032 0.000 2.358 51 K HA 0.426 4.746 4.320 -0.001 0.000 0.260 51 K C -0.512 176.109 176.600 0.036 0.000 0.956 51 K CA -0.818 55.488 56.287 0.031 0.000 0.834 51 K CB 1.552 34.071 32.500 0.032 0.000 1.102 51 K HN 0.075 nan 8.250 nan 0.000 0.431 52 Q N 2.368 122.187 119.800 0.031 0.000 2.322 52 Q HA 0.318 4.657 4.340 -0.001 0.000 0.256 52 Q C -0.002 176.018 176.000 0.034 0.000 0.960 52 Q CA -0.417 55.405 55.803 0.032 0.000 0.934 52 Q CB 1.346 30.097 28.738 0.023 0.000 1.200 52 Q HN 0.368 nan 8.270 nan 0.000 0.435 53 V N 0.742 120.682 119.914 0.043 0.000 2.960 53 V HA 0.445 4.564 4.120 -0.001 0.000 0.315 53 V C 0.033 176.153 176.094 0.043 0.000 1.087 53 V CA -1.008 61.320 62.300 0.048 0.000 0.982 53 V CB 2.325 34.187 31.823 0.066 0.000 1.039 53 V HN 0.660 nan 8.190 nan 0.000 0.437 54 E N 1.733 121.956 120.200 0.040 0.000 3.167 54 E HA 0.318 4.667 4.350 -0.001 0.000 0.212 54 E C -1.293 175.331 176.600 0.040 0.000 1.143 54 E CA -0.744 55.666 56.400 0.017 0.000 1.002 54 E CB 1.210 30.910 29.700 -0.000 0.000 1.315 54 E HN 0.386 nan 8.360 nan 0.000 0.422 55 L N 2.193 123.464 121.223 0.080 0.000 2.700 55 L HA -0.041 4.299 4.340 -0.001 0.000 0.272 55 L C 0.494 177.422 176.870 0.097 0.000 1.176 55 L CA 0.577 55.500 54.840 0.138 0.000 0.961 55 L CB -0.267 41.934 42.059 0.237 0.000 1.249 55 L HN 0.353 nan 8.230 nan 0.000 0.487 56 A N 6.537 129.442 122.820 0.141 0.000 2.362 56 A HA 0.517 4.837 4.320 -0.001 0.000 0.276 56 A C -0.191 177.547 177.584 0.257 0.000 1.153 56 A CA -0.429 51.690 52.037 0.136 0.000 0.813 56 A CB -0.055 19.086 19.000 0.235 0.000 1.081 56 A HN 0.649 nan 8.150 nan 0.000 0.507 57 L N 2.396 123.700 121.223 0.135 0.000 2.272 57 L HA 0.370 4.709 4.340 -0.001 0.000 0.289 57 L C -1.205 175.759 176.870 0.158 0.000 1.032 57 L CA -0.178 54.829 54.840 0.278 0.000 0.810 57 L CB 1.072 43.360 42.059 0.381 0.000 1.205 57 L HN 0.803 nan 8.230 nan 0.000 0.422 58 W N 2.616 124.024 121.300 0.180 0.000 2.394 58 W HA 0.236 4.896 4.660 -0.001 0.000 0.312 58 W C 0.049 176.669 176.519 0.168 0.000 0.981 58 W CA -0.667 56.756 57.345 0.129 0.000 1.519 58 W CB 0.928 30.447 29.460 0.097 0.000 1.304 58 W HN 0.350 nan 8.180 nan 0.000 0.412 59 D N 1.233 121.844 120.400 0.352 0.000 2.417 59 D HA -0.001 4.639 4.640 -0.001 0.000 0.250 59 D C 1.433 177.883 176.300 0.250 0.000 1.166 59 D CA 0.592 54.782 54.000 0.316 0.000 0.881 59 D CB 1.216 42.227 40.800 0.352 0.000 1.164 59 D HN 0.382 nan 8.370 nan 0.000 0.467 60 T N 0.938 115.618 114.554 0.210 0.000 3.129 60 T HA 0.294 4.644 4.350 -0.001 0.000 0.251 60 T C 0.877 175.683 174.700 0.176 0.000 1.117 60 T CA -0.089 62.119 62.100 0.180 0.000 1.034 60 T CB -0.019 68.959 68.868 0.183 0.000 0.968 60 T HN 0.413 nan 8.240 nan 0.000 0.526 61 A N 0.545 123.463 122.820 0.163 0.000 2.450 61 A HA 0.581 4.900 4.320 -0.001 0.000 0.255 61 A C 1.573 179.250 177.584 0.156 0.000 1.096 61 A CA 0.144 52.275 52.037 0.156 0.000 0.778 61 A CB -0.786 18.291 19.000 0.129 0.000 1.031 61 A HN 1.340 nan 8.150 nan 0.000 0.494 62 G N 1.233 110.139 108.800 0.176 0.000 2.184 62 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.206 62 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.206 62 G C 0.420 175.475 174.900 0.258 0.000 0.995 62 G CA 0.483 45.697 45.100 0.190 0.000 0.651 62 G HN 0.765 nan 8.290 nan 0.000 0.511 63 Q N -0.514 119.437 119.800 0.252 0.000 2.217 63 Q HA 0.279 4.618 4.340 -0.001 0.000 0.217 63 Q C 1.635 177.774 176.000 0.232 0.000 0.844 63 Q CA 0.321 56.290 55.803 0.277 0.000 0.957 63 Q CB 0.404 29.260 28.738 0.196 0.000 1.127 63 Q HN 0.520 nan 8.270 nan 0.000 0.503 64 E N 1.014 121.344 120.200 0.217 0.000 2.204 64 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 64 E C 0.978 177.538 176.600 -0.066 0.000 0.989 64 E CA 1.036 57.525 56.400 0.148 0.000 0.824 64 E CB 0.137 29.991 29.700 0.258 0.000 0.756 64 E HN 0.225 nan 8.360 nan 0.000 0.477 65 D N -0.662 119.610 120.400 -0.212 0.000 2.234 65 D HA -0.068 4.571 4.640 -0.001 0.000 0.205 65 D C -0.278 175.584 176.300 -0.730 0.000 0.962 65 D CA 0.775 54.410 54.000 -0.608 0.000 0.855 65 D CB 0.139 40.260 40.800 -1.132 0.000 0.951 65 D HN 0.249 nan 8.370 nan 0.000 0.500 66 Y N 1.065 121.378 120.300 0.022 0.000 2.593 66 Y HA 0.249 4.798 4.550 -0.001 0.000 0.331 66 Y C 1.003 176.906 175.900 0.006 0.000 0.986 66 Y CA -0.770 57.339 58.100 0.013 0.000 1.262 66 Y CB 0.887 39.358 38.460 0.017 0.000 1.098 66 Y HN -0.216 nan 8.280 nan 0.000 0.506 67 D N 1.543 121.983 120.400 0.066 0.000 2.363 67 D HA -0.040 4.600 4.640 -0.001 0.000 0.220 67 D C 1.487 177.823 176.300 0.059 0.000 0.994 67 D CA 0.580 54.603 54.000 0.039 0.000 0.890 67 D CB 0.540 41.343 40.800 0.005 0.000 0.906 67 D HN 0.468 nan 8.370 nan 0.000 0.530 68 R N 0.049 120.588 120.500 0.066 0.000 2.225 68 R HA 0.187 4.526 4.340 -0.001 0.000 0.194 68 R C 2.315 178.619 176.300 0.006 0.000 0.957 68 R CA -0.027 56.098 56.100 0.041 0.000 1.042 68 R CB -0.403 29.926 30.300 0.047 0.000 1.004 68 R HN 0.233 nan 8.270 nan 0.000 0.509 69 L N 0.040 121.285 121.223 0.037 0.000 2.156 69 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 69 L C 2.596 179.437 176.870 -0.048 0.000 1.095 69 L CA 1.028 55.873 54.840 0.010 0.000 0.770 69 L CB -0.375 41.715 42.059 0.052 0.000 0.914 69 L HN 0.085 nan 8.230 nan 0.000 0.439 70 R N 0.719 121.195 120.500 -0.040 0.000 2.092 70 R HA -0.096 4.243 4.340 -0.001 0.000 0.231 70 R C -0.746 175.283 176.300 -0.452 0.000 1.119 70 R CA 1.108 57.132 56.100 -0.128 0.000 0.970 70 R CB -0.705 29.608 30.300 0.022 0.000 0.864 70 R HN 0.256 nan 8.270 nan 0.000 0.440 71 P HA -0.030 nan 4.420 nan 0.000 0.242 71 P C 0.542 177.583 177.300 -0.431 0.000 1.197 71 P CA 0.726 63.453 63.100 -0.622 0.000 0.765 71 P CB -0.004 31.127 31.700 -0.948 0.000 0.936 72 L N -1.123 119.922 121.223 -0.296 0.000 2.376 72 L HA -0.039 4.300 4.340 -0.001 0.000 0.219 72 L C 1.438 178.181 176.870 -0.212 0.000 1.133 72 L CA 1.197 55.928 54.840 -0.181 0.000 0.816 72 L CB -0.676 41.333 42.059 -0.083 0.000 0.933 72 L HN 0.037 nan 8.230 nan 0.000 0.449 73 S N -1.798 113.678 115.700 -0.373 0.000 2.556 73 S HA 0.049 4.518 4.470 -0.001 0.000 0.216 73 S C 1.296 175.582 174.600 -0.523 0.000 0.970 73 S CA -0.158 57.800 58.200 -0.403 0.000 0.912 73 S CB 0.002 63.058 63.200 -0.239 0.000 0.790 73 S HN 0.324 nan 8.310 nan 0.000 0.504 74 Y N 1.350 121.494 120.300 -0.260 0.000 2.517 74 Y HA 0.264 4.814 4.550 -0.001 0.000 0.281 74 Y C -2.046 173.732 175.900 -0.203 0.000 1.125 74 Y CA -2.142 55.831 58.100 -0.212 0.000 1.283 74 Y CB -2.024 36.367 38.460 -0.115 0.000 1.042 74 Y HN 0.117 nan 8.280 nan 0.000 0.547 75 P HA -0.034 nan 4.420 nan 0.000 0.261 75 P C -0.084 177.134 177.300 -0.137 0.000 1.173 75 P CA 1.091 64.142 63.100 -0.082 0.000 0.760 75 P CB 0.221 31.869 31.700 -0.087 0.000 0.783 76 D N -0.191 120.167 120.400 -0.069 0.000 2.870 76 D HA -0.125 4.514 4.640 -0.001 0.000 0.228 76 D C -0.414 175.835 176.300 -0.086 0.000 1.147 76 D CA 1.108 55.072 54.000 -0.061 0.000 0.757 76 D CB -2.017 38.758 40.800 -0.042 0.000 1.091 76 D HN 0.318 nan 8.370 nan 0.000 0.429 77 T N 0.175 114.678 114.554 -0.086 0.000 2.907 77 T HA 0.282 4.631 4.350 -0.001 0.000 0.298 77 T C 1.120 175.808 174.700 -0.020 0.000 1.017 77 T CA -0.144 61.916 62.100 -0.066 0.000 1.118 77 T CB 1.376 70.231 68.868 -0.022 0.000 0.948 77 T HN -0.019 nan 8.240 nan 0.000 0.531 78 D N 0.758 121.158 120.400 0.000 0.000 2.856 78 D HA 0.210 4.849 4.640 -0.001 0.000 0.283 78 D C 0.090 176.396 176.300 0.009 0.000 1.051 78 D CA -0.005 53.998 54.000 0.006 0.000 0.965 78 D CB 0.363 41.177 40.800 0.022 0.000 1.201 78 D HN 0.326 nan 8.370 nan 0.000 0.474 79 V N 1.292 121.225 119.914 0.031 0.000 2.656 79 V HA 0.499 4.618 4.120 -0.001 0.000 0.307 79 V C -1.596 174.522 176.094 0.040 0.000 1.051 79 V CA -0.761 61.557 62.300 0.030 0.000 0.893 79 V CB 1.721 33.565 31.823 0.035 0.000 0.999 79 V HN 0.037 nan 8.190 nan 0.000 0.426 80 I N 6.956 127.541 120.570 0.025 0.000 2.389 80 I HA 0.412 4.581 4.170 -0.001 0.000 0.288 80 I C -0.486 175.624 176.117 -0.012 0.000 0.999 80 I CA -0.539 60.779 61.300 0.030 0.000 1.129 80 I CB 1.802 39.822 38.000 0.034 0.000 1.288 80 I HN 0.337 nan 8.210 nan 0.000 0.444 81 L N 6.760 127.961 121.223 -0.037 0.000 2.334 81 L HA 0.400 4.740 4.340 -0.001 0.000 0.286 81 L C -0.072 176.744 176.870 -0.091 0.000 1.108 81 L CA 0.083 54.856 54.840 -0.111 0.000 0.875 81 L CB 0.420 42.370 42.059 -0.181 0.000 1.246 81 L HN 0.614 nan 8.230 nan 0.000 0.439 82 M N 4.420 123.979 119.600 -0.068 0.000 2.113 82 M HA 0.354 4.833 4.480 -0.001 0.000 0.352 82 M C -0.273 175.995 176.300 -0.053 0.000 1.170 82 M CA -0.318 54.939 55.300 -0.072 0.000 1.053 82 M CB 0.773 33.370 32.600 -0.005 0.000 1.601 82 M HN 0.781 nan 8.290 nan 0.000 0.459 83 C N 3.324 122.560 119.300 -0.107 0.000 3.108 83 C HA 0.984 5.443 4.460 -0.001 0.000 0.321 83 C C -0.997 173.990 174.990 -0.005 0.000 1.357 83 C CA -1.019 57.920 59.018 -0.131 0.000 1.562 83 C CB 1.332 28.930 27.740 -0.238 0.000 2.003 83 C HN 0.917 nan 8.230 nan 0.000 0.460 84 F N -1.221 118.698 119.950 -0.053 0.000 2.686 84 F HA 0.750 5.276 4.527 -0.002 0.000 0.311 84 F C -0.523 175.273 175.800 -0.006 0.000 1.128 84 F CA -0.846 57.142 58.000 -0.019 0.000 0.946 84 F CB 1.098 40.111 39.000 0.021 0.000 1.336 84 F HN 0.656 nan 8.300 nan 0.000 0.457 85 S N 2.016 117.811 115.700 0.158 0.000 2.438 85 S HA 0.393 4.862 4.470 -0.001 0.000 0.293 85 S C 1.302 176.012 174.600 0.184 0.000 1.141 85 S CA -0.706 57.528 58.200 0.057 0.000 1.080 85 S CB 0.301 63.537 63.200 0.060 0.000 0.978 85 S HN 0.603 nan 8.310 nan 0.000 0.479 86 I N 3.151 123.775 120.570 0.090 0.000 2.185 86 I HA -0.175 3.994 4.170 -0.001 0.000 0.246 86 I C 1.761 177.965 176.117 0.145 0.000 1.088 86 I CA 1.444 62.848 61.300 0.173 0.000 1.347 86 I CB -1.048 36.996 38.000 0.074 0.000 1.041 86 I HN 0.682 nan 8.210 nan 0.000 0.415 87 D N 0.051 120.508 120.400 0.095 0.000 2.663 87 D HA 0.001 4.641 4.640 -0.001 0.000 0.243 87 D C 0.409 176.761 176.300 0.087 0.000 1.218 87 D CA 0.162 54.209 54.000 0.078 0.000 0.846 87 D CB -0.136 40.703 40.800 0.064 0.000 1.014 87 D HN 0.148 nan 8.370 nan 0.000 0.476 88 S N 0.118 115.888 115.700 0.116 0.000 2.849 88 S HA 0.259 4.728 4.470 -0.001 0.000 0.141 88 S C -2.366 172.301 174.600 0.112 0.000 1.109 88 S CA -0.750 57.515 58.200 0.108 0.000 1.106 88 S CB 0.847 64.118 63.200 0.120 0.000 1.637 88 S HN -0.172 nan 8.310 nan 0.000 0.457 89 P HA -0.112 nan 4.420 nan 0.000 0.220 89 P C 0.901 178.198 177.300 -0.004 0.000 1.144 89 P CA 1.124 64.230 63.100 0.009 0.000 0.800 89 P CB 0.074 31.775 31.700 0.001 0.000 0.772 90 D N -0.542 119.876 120.400 0.030 0.000 2.104 90 D HA -0.144 4.495 4.640 -0.001 0.000 0.194 90 D C 2.006 178.342 176.300 0.061 0.000 0.994 90 D CA 2.019 56.042 54.000 0.038 0.000 0.830 90 D CB -0.860 39.970 40.800 0.051 0.000 0.959 90 D HN 0.296 nan 8.370 nan 0.000 0.452 91 S N 0.176 115.936 115.700 0.100 0.000 2.489 91 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 91 S C 2.008 176.682 174.600 0.122 0.000 0.995 91 S CA 0.090 58.385 58.200 0.159 0.000 0.934 91 S CB -0.358 62.966 63.200 0.207 0.000 0.771 91 S HN 0.263 nan 8.310 nan 0.000 0.522 92 L N 0.830 122.015 121.223 -0.065 0.000 2.270 92 L HA 0.257 4.597 4.340 -0.001 0.000 0.210 92 L C 2.232 178.987 176.870 -0.191 0.000 1.104 92 L CA 1.216 55.809 54.840 -0.411 0.000 0.804 92 L CB -0.178 41.425 42.059 -0.760 0.000 0.937 92 L HN 0.190 nan 8.230 nan 0.000 0.450 93 E N 0.015 120.168 120.200 -0.077 0.000 2.482 93 E HA -0.093 4.256 4.350 -0.001 0.000 0.196 93 E C 0.933 177.546 176.600 0.023 0.000 1.047 93 E CA 0.476 56.857 56.400 -0.033 0.000 0.869 93 E CB 0.015 29.703 29.700 -0.021 0.000 0.836 93 E HN 0.470 nan 8.360 nan 0.000 0.520 94 N N -0.655 118.098 118.700 0.088 0.000 2.205 94 N HA 0.105 4.844 4.740 -0.001 0.000 0.201 94 N C 0.720 176.420 175.510 0.317 0.000 1.128 94 N CA -0.012 53.142 53.050 0.174 0.000 0.867 94 N CB 0.383 39.023 38.487 0.255 0.000 0.996 94 N HN 0.129 nan 8.380 nan 0.000 0.503 95 I N 1.310 121.999 120.570 0.198 0.000 2.353 95 I HA -0.046 4.123 4.170 -0.001 0.000 0.248 95 I C -0.830 175.372 176.117 0.142 0.000 1.119 95 I CA 1.170 62.584 61.300 0.191 0.000 1.417 95 I CB -1.564 36.467 38.000 0.051 0.000 1.078 95 I HN 0.021 nan 8.210 nan 0.000 0.421 96 P HA 0.019 nan 4.420 nan 0.000 0.245 96 P C 1.215 178.537 177.300 0.036 0.000 1.203 96 P CA 0.988 64.115 63.100 0.044 0.000 0.792 96 P CB 0.602 32.305 31.700 0.005 0.000 0.997 97 E N 0.168 120.391 120.200 0.039 0.000 2.207 97 E HA 0.056 4.405 4.350 -0.001 0.000 0.197 97 E C 2.026 178.594 176.600 -0.053 0.000 0.914 97 E CA 0.747 57.142 56.400 -0.008 0.000 0.914 97 E CB -0.192 29.497 29.700 -0.019 0.000 0.893 97 E HN -0.083 nan 8.360 nan 0.000 0.479 98 K N -0.862 119.475 120.400 -0.105 0.000 2.005 98 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 98 K C 1.810 178.261 176.600 -0.248 0.000 1.044 98 K CA 1.386 57.482 56.287 -0.318 0.000 0.942 98 K CB -0.224 31.863 32.500 -0.688 0.000 0.727 98 K HN 0.079 nan 8.250 nan 0.000 0.439 99 W N 0.712 122.044 121.300 0.054 0.000 2.484 99 W HA -0.007 4.652 4.660 -0.002 0.000 0.320 99 W C 2.452 178.993 176.519 0.037 0.000 1.159 99 W CA 1.000 58.388 57.345 0.072 0.000 1.352 99 W CB -1.048 28.465 29.460 0.089 0.000 1.185 99 W HN -0.001 nan 8.180 nan 0.000 0.470 100 T N 1.153 115.865 114.554 0.264 0.000 2.714 100 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 100 T C -0.808 173.924 174.700 0.052 0.000 1.036 100 T CA 2.201 64.379 62.100 0.130 0.000 1.148 100 T CB -1.546 67.382 68.868 0.099 0.000 0.856 100 T HN -0.006 nan 8.240 nan 0.000 0.462 101 P HA -0.020 nan 4.420 nan 0.000 0.217 101 P C 1.375 178.635 177.300 -0.067 0.000 1.154 101 P CA 0.957 64.040 63.100 -0.029 0.000 0.841 101 P CB -0.093 31.579 31.700 -0.046 0.000 0.788 102 E N -0.023 120.150 120.200 -0.046 0.000 2.347 102 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 102 E C 1.098 177.686 176.600 -0.020 0.000 1.008 102 E CA 0.766 57.132 56.400 -0.056 0.000 0.852 102 E CB -0.319 29.440 29.700 0.098 0.000 0.783 102 E HN 0.009 nan 8.360 nan 0.000 0.505 103 V N 0.865 120.784 119.914 0.008 0.000 3.590 103 V HA 0.010 4.129 4.120 -0.001 0.000 0.265 103 V C 1.973 178.023 176.094 -0.074 0.000 1.239 103 V CA 0.509 62.776 62.300 -0.054 0.000 1.117 103 V CB 0.170 32.002 31.823 0.014 0.000 0.818 103 V HN 0.139 nan 8.190 nan 0.000 0.451 104 K N -0.188 120.174 120.400 -0.065 0.000 2.116 104 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 104 K C 2.015 178.542 176.600 -0.122 0.000 1.052 104 K CA 1.123 57.368 56.287 -0.070 0.000 0.952 104 K CB -0.228 32.245 32.500 -0.045 0.000 0.729 104 K HN 0.494 nan 8.250 nan 0.000 0.446 105 H N 0.413 119.272 119.070 -0.352 0.000 2.254 105 H HA -0.139 4.417 4.556 -0.001 0.000 0.294 105 H C 1.657 176.705 175.328 -0.467 0.000 1.071 105 H CA 2.326 58.041 56.048 -0.554 0.000 1.228 105 H CB -0.230 28.918 29.762 -1.023 0.000 1.358 105 H HN 0.055 nan 8.280 nan 0.000 0.495 106 F N -1.232 118.692 119.950 -0.043 0.000 2.416 106 F HA 0.132 4.658 4.527 -0.001 0.000 0.296 106 F C 1.262 176.993 175.800 -0.114 0.000 1.099 106 F CA 0.165 58.112 58.000 -0.088 0.000 1.427 106 F CB -0.058 38.919 39.000 -0.038 0.000 1.079 106 F HN 0.110 nan 8.300 nan 0.000 0.536 107 C N 2.764 122.069 119.300 0.008 0.000 3.169 107 C HA 0.375 4.834 4.460 -0.001 0.000 0.232 107 C C -2.238 172.722 174.990 -0.050 0.000 1.316 107 C CA -1.898 57.104 59.018 -0.027 0.000 1.545 107 C CB -0.988 26.723 27.740 -0.048 0.000 1.785 107 C HN -0.025 nan 8.230 nan 0.000 0.454 108 P HA 0.039 nan 4.420 nan 0.000 0.268 108 P C 0.266 177.537 177.300 -0.049 0.000 1.205 108 P CA 0.773 63.835 63.100 -0.063 0.000 0.771 108 P CB 0.380 32.035 31.700 -0.075 0.000 0.858 109 N N -0.700 117.973 118.700 -0.046 0.000 2.701 109 N HA -0.150 4.589 4.740 -0.001 0.000 0.252 109 N C -0.820 174.659 175.510 -0.053 0.000 1.002 109 N CA 0.506 53.527 53.050 -0.047 0.000 0.758 109 N CB -0.922 37.538 38.487 -0.046 0.000 0.937 109 N HN 0.234 nan 8.380 nan 0.000 0.538 110 V N 1.445 121.331 119.914 -0.047 0.000 2.419 110 V HA 0.273 4.392 4.120 -0.001 0.000 0.287 110 V C -1.783 174.288 176.094 -0.038 0.000 1.017 110 V CA -1.268 61.005 62.300 -0.045 0.000 0.844 110 V CB 2.125 33.928 31.823 -0.034 0.000 1.011 110 V HN 0.032 nan 8.190 nan 0.000 0.429 111 P HA 0.094 nan 4.420 nan 0.000 0.268 111 P C -0.684 176.627 177.300 0.018 0.000 1.189 111 P CA 0.388 63.467 63.100 -0.034 0.000 0.771 111 P CB 0.974 32.628 31.700 -0.077 0.000 0.822 112 I N 2.434 123.040 120.570 0.060 0.000 2.447 112 I HA 0.249 4.418 4.170 -0.001 0.000 0.287 112 I C -0.101 176.071 176.117 0.092 0.000 1.023 112 I CA -0.894 60.444 61.300 0.063 0.000 1.083 112 I CB 1.646 39.681 38.000 0.060 0.000 1.245 112 I HN 0.063 nan 8.210 nan 0.000 0.434 113 I N 6.990 127.586 120.570 0.043 0.000 2.307 113 I HA 0.220 4.389 4.170 -0.001 0.000 0.287 113 I C -0.029 176.079 176.117 -0.014 0.000 1.054 113 I CA -0.679 60.625 61.300 0.006 0.000 1.218 113 I CB 0.806 38.758 38.000 -0.081 0.000 1.398 113 I HN 0.374 nan 8.210 nan 0.000 0.475 114 L N 8.261 129.515 121.223 0.053 0.000 2.456 114 L HA 0.346 4.685 4.340 -0.001 0.000 0.272 114 L C -0.230 176.621 176.870 -0.032 0.000 1.189 114 L CA 0.527 55.433 54.840 0.110 0.000 0.846 114 L CB 0.973 43.208 42.059 0.293 0.000 1.111 114 L HN 0.319 nan 8.230 nan 0.000 0.475 115 V N 4.041 123.879 119.914 -0.127 0.000 2.668 115 V HA 0.423 4.543 4.120 -0.001 0.000 0.304 115 V C 0.423 176.158 176.094 -0.598 0.000 1.071 115 V CA -0.480 61.593 62.300 -0.379 0.000 0.894 115 V CB 1.610 33.233 31.823 -0.332 0.000 1.008 115 V HN 0.887 nan 8.190 nan 0.000 0.425 116 G N 3.325 111.686 108.800 -0.731 0.000 2.865 116 G HA2 0.063 4.022 3.960 -0.001 0.000 0.292 116 G HA3 0.063 4.022 3.960 -0.001 0.000 0.292 116 G C 0.228 174.813 174.900 -0.525 0.000 0.800 116 G CA -0.167 44.461 45.100 -0.787 0.000 1.838 116 G HN 0.716 nan 8.290 nan 0.000 0.535 117 N N 2.035 120.426 118.700 -0.514 0.000 2.412 117 N HA -0.014 4.725 4.740 -0.001 0.000 0.254 117 N C -0.077 175.301 175.510 -0.219 0.000 1.232 117 N CA 0.193 53.063 53.050 -0.301 0.000 0.880 117 N CB 0.161 38.503 38.487 -0.242 0.000 1.076 117 N HN 0.388 nan 8.380 nan 0.000 0.458 118 K N 1.671 121.969 120.400 -0.169 0.000 6.098 118 K HA -0.184 4.135 4.320 -0.001 0.000 0.538 118 K C 0.538 177.068 176.600 -0.117 0.000 1.338 118 K CA 0.620 56.825 56.287 -0.136 0.000 1.473 118 K CB -0.398 32.042 32.500 -0.100 0.000 1.815 118 K HN 0.789 nan 8.250 nan 0.000 0.359 119 K N 1.708 122.038 120.400 -0.116 0.000 2.404 119 K HA -0.036 4.283 4.320 -0.001 0.000 0.194 119 K C 0.950 177.513 176.600 -0.061 0.000 1.023 119 K CA 0.907 57.146 56.287 -0.081 0.000 1.094 119 K CB 0.281 32.729 32.500 -0.086 0.000 0.841 119 K HN 0.530 nan 8.250 nan 0.000 0.523 120 D N 1.292 121.645 120.400 -0.078 0.000 2.264 120 D HA -0.169 4.470 4.640 -0.001 0.000 0.208 120 D C 1.726 178.003 176.300 -0.040 0.000 0.966 120 D CA 0.653 54.611 54.000 -0.070 0.000 0.864 120 D CB -0.001 40.734 40.800 -0.108 0.000 0.933 120 D HN 0.317 nan 8.370 nan 0.000 0.499 121 L N -0.024 121.183 121.223 -0.027 0.000 2.513 121 L HA 0.138 4.477 4.340 -0.001 0.000 0.222 121 L C 2.757 179.634 176.870 0.013 0.000 1.096 121 L CA -0.195 54.645 54.840 0.001 0.000 0.857 121 L CB -0.094 41.973 42.059 0.014 0.000 1.026 121 L HN -0.103 nan 8.230 nan 0.000 0.469 122 R N 0.962 121.468 120.500 0.009 0.000 2.153 122 R HA -0.205 4.134 4.340 -0.001 0.000 0.252 122 R C 0.615 176.926 176.300 0.018 0.000 1.158 122 R CA 1.842 57.953 56.100 0.019 0.000 0.975 122 R CB -0.033 30.279 30.300 0.021 0.000 0.871 122 R HN 0.401 nan 8.270 nan 0.000 0.450 123 N N 0.868 119.576 118.700 0.013 0.000 2.279 123 N HA 0.003 4.742 4.740 -0.001 0.000 0.226 123 N C -0.924 174.597 175.510 0.017 0.000 1.126 123 N CA -0.035 53.023 53.050 0.013 0.000 0.846 123 N CB 0.316 38.809 38.487 0.009 0.000 1.050 123 N HN 0.251 nan 8.380 nan 0.000 0.502 124 D N 0.463 120.878 120.400 0.025 0.000 2.302 124 D HA 0.024 4.664 4.640 -0.001 0.000 0.248 124 D C 1.251 177.577 176.300 0.044 0.000 1.094 124 D CA -0.163 53.860 54.000 0.039 0.000 0.897 124 D CB 1.449 42.283 40.800 0.057 0.000 1.200 124 D HN -0.060 nan 8.370 nan 0.000 0.429 125 E N 1.765 121.997 120.200 0.053 0.000 2.072 125 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 125 E C 1.623 178.260 176.600 0.062 0.000 0.985 125 E CA 1.408 57.837 56.400 0.048 0.000 0.801 125 E CB -0.182 29.547 29.700 0.048 0.000 0.750 125 E HN 0.655 nan 8.360 nan 0.000 0.452 126 H N -0.314 118.762 119.070 0.009 0.000 2.299 126 H HA -0.076 4.479 4.556 -0.001 0.000 0.302 126 H C 1.871 177.207 175.328 0.012 0.000 1.078 126 H CA 2.423 58.477 56.048 0.011 0.000 1.323 126 H CB -0.294 29.476 29.762 0.012 0.000 1.381 126 H HN 0.376 nan 8.280 nan 0.000 0.498 127 T N -0.849 113.697 114.554 -0.014 0.000 2.821 127 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 127 T C 2.203 176.848 174.700 -0.092 0.000 1.046 127 T CA 0.784 62.840 62.100 -0.073 0.000 1.139 127 T CB -0.294 68.621 68.868 0.078 0.000 0.871 127 T HN 0.259 nan 8.240 nan 0.000 0.454 128 R N 0.711 121.183 120.500 -0.046 0.000 2.120 128 R HA 0.095 4.434 4.340 -0.001 0.000 0.234 128 R C 2.860 179.122 176.300 -0.062 0.000 1.123 128 R CA 1.063 57.141 56.100 -0.037 0.000 0.975 128 R CB -0.200 30.091 30.300 -0.014 0.000 0.866 128 R HN 0.415 nan 8.270 nan 0.000 0.446 129 R N 0.248 120.689 120.500 -0.098 0.000 2.090 129 R HA -0.062 4.277 4.340 -0.001 0.000 0.228 129 R C 1.388 177.602 176.300 -0.142 0.000 1.110 129 R CA 0.955 56.992 56.100 -0.106 0.000 0.973 129 R CB 0.178 30.419 30.300 -0.099 0.000 0.869 129 R HN 0.084 nan 8.270 nan 0.000 0.440 130 E N 0.023 120.076 120.200 -0.244 0.000 2.479 130 E HA 0.010 4.359 4.350 -0.001 0.000 0.193 130 E C 1.442 177.978 176.600 -0.105 0.000 1.049 130 E CA 0.266 56.543 56.400 -0.206 0.000 0.870 130 E CB 0.391 29.885 29.700 -0.343 0.000 0.944 130 E HN 0.340 nan 8.360 nan 0.000 0.492 131 L N -0.016 121.159 121.223 -0.080 0.000 2.265 131 L HA 0.149 4.488 4.340 -0.001 0.000 0.195 131 L C 2.195 179.050 176.870 -0.026 0.000 1.083 131 L CA 0.815 55.633 54.840 -0.036 0.000 0.798 131 L CB -0.282 41.765 42.059 -0.020 0.000 0.989 131 L HN 0.020 nan 8.230 nan 0.000 0.472 132 A N -0.320 122.483 122.820 -0.028 0.000 2.076 132 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 132 A C 2.189 179.760 177.584 -0.021 0.000 1.160 132 A CA 1.434 53.459 52.037 -0.021 0.000 0.653 132 A CB -0.419 18.569 19.000 -0.020 0.000 0.801 132 A HN 0.276 nan 8.150 nan 0.000 0.455 133 K N -0.754 119.628 120.400 -0.030 0.000 2.000 133 K HA -0.167 4.152 4.320 -0.001 0.000 0.218 133 K C 1.043 177.634 176.600 -0.015 0.000 1.053 133 K CA 1.732 58.004 56.287 -0.025 0.000 0.946 133 K CB -0.298 32.181 32.500 -0.035 0.000 0.723 133 K HN 0.441 nan 8.250 nan 0.000 0.446 134 M N 1.653 121.245 119.600 -0.013 0.000 2.726 134 M HA 0.025 4.504 4.480 -0.001 0.000 0.211 134 M C -0.287 176.010 176.300 -0.005 0.000 1.190 134 M CA 0.590 55.886 55.300 -0.006 0.000 1.000 134 M CB -1.054 31.545 32.600 -0.001 0.000 1.790 134 M HN 0.119 nan 8.290 nan 0.000 0.467 135 K N 0.329 120.724 120.400 -0.008 0.000 3.012 135 K HA -0.238 4.081 4.320 -0.001 0.000 0.259 135 K C -0.148 176.448 176.600 -0.006 0.000 0.989 135 K CA 0.795 57.077 56.287 -0.007 0.000 0.728 135 K CB -1.619 30.878 32.500 -0.006 0.000 1.260 135 K HN 0.607 nan 8.250 nan 0.000 0.480 136 Q N -0.035 119.762 119.800 -0.006 0.000 2.814 136 Q HA 0.545 4.884 4.340 -0.001 0.000 0.283 136 Q C -0.556 175.442 176.000 -0.003 0.000 1.071 136 Q CA -1.052 54.750 55.803 -0.003 0.000 0.849 136 Q CB 1.921 30.660 28.738 0.002 0.000 1.437 136 Q HN 0.355 nan 8.270 nan 0.000 0.492 137 E N -1.136 119.066 120.200 0.004 0.000 2.401 137 E HA 0.417 4.766 4.350 -0.001 0.000 0.280 137 E C -2.889 173.723 176.600 0.020 0.000 1.039 137 E CA -2.023 54.381 56.400 0.007 0.000 0.814 137 E CB 1.117 30.819 29.700 0.003 0.000 1.275 137 E HN 0.161 nan 8.360 nan 0.000 0.448 138 P HA -0.020 nan 4.420 nan 0.000 0.267 138 P C -0.069 177.264 177.300 0.055 0.000 1.200 138 P CA -0.318 62.809 63.100 0.045 0.000 0.772 138 P CB 0.493 32.216 31.700 0.039 0.000 0.855 139 V N 3.341 123.309 119.914 0.091 0.000 2.924 139 V HA 0.130 4.249 4.120 -0.001 0.000 0.305 139 V C 0.938 177.092 176.094 0.101 0.000 1.073 139 V CA 0.166 62.531 62.300 0.108 0.000 1.098 139 V CB 0.212 32.169 31.823 0.222 0.000 1.000 139 V HN 0.527 nan 8.190 nan 0.000 0.484 140 K N 3.707 124.153 120.400 0.078 0.000 2.238 140 K HA 0.454 4.773 4.320 -0.001 0.000 0.239 140 K C -2.050 174.597 176.600 0.079 0.000 0.987 140 K CA -2.406 53.919 56.287 0.064 0.000 0.857 140 K CB 0.871 33.387 32.500 0.026 0.000 1.154 140 K HN 0.163 nan 8.250 nan 0.000 0.439 141 P HA -0.103 nan 4.420 nan 0.000 0.222 141 P C 0.331 177.604 177.300 -0.045 0.000 1.147 141 P CA 1.289 64.459 63.100 0.116 0.000 0.790 141 P CB 0.445 32.211 31.700 0.110 0.000 0.780 142 E N -0.374 119.790 120.200 -0.060 0.000 2.060 142 E HA -0.086 4.263 4.350 -0.001 0.000 0.189 142 E C 1.935 178.441 176.600 -0.157 0.000 0.974 142 E CA 0.609 56.942 56.400 -0.113 0.000 0.808 142 E CB -0.668 28.994 29.700 -0.063 0.000 0.768 142 E HN 0.268 nan 8.360 nan 0.000 0.453 143 E N 0.190 120.328 120.200 -0.103 0.000 2.113 143 E HA -0.264 4.085 4.350 -0.001 0.000 0.210 143 E C 2.062 178.552 176.600 -0.183 0.000 1.040 143 E CA 1.389 57.723 56.400 -0.110 0.000 0.847 143 E CB -0.359 29.302 29.700 -0.065 0.000 0.755 143 E HN 0.391 nan 8.360 nan 0.000 0.459 144 G N -0.093 108.565 108.800 -0.237 0.000 2.464 144 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 144 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 144 G C 1.438 175.940 174.900 -0.664 0.000 1.138 144 G CA 0.101 44.991 45.100 -0.351 0.000 0.793 144 G HN 0.076 nan 8.290 nan 0.000 0.539 145 R N 0.264 120.299 120.500 -0.776 0.000 2.148 145 R HA -0.021 4.318 4.340 -0.001 0.000 0.227 145 R C 1.512 177.668 176.300 -0.240 0.000 1.103 145 R CA 1.360 57.152 56.100 -0.513 0.000 0.983 145 R CB 0.042 30.137 30.300 -0.341 0.000 0.874 145 R HN 0.230 nan 8.270 nan 0.000 0.451 146 D N -0.320 119.958 120.400 -0.202 0.000 2.301 146 D HA -0.064 4.575 4.640 -0.001 0.000 0.206 146 D C 1.457 177.694 176.300 -0.104 0.000 0.979 146 D CA 0.558 54.485 54.000 -0.122 0.000 0.874 146 D CB 0.053 40.792 40.800 -0.101 0.000 0.968 146 D HN 0.020 nan 8.370 nan 0.000 0.510 147 M N 0.682 120.202 119.600 -0.132 0.000 2.476 147 M HA 0.142 4.621 4.480 -0.001 0.000 0.262 147 M C 1.554 177.828 176.300 -0.043 0.000 1.079 147 M CA 0.434 55.675 55.300 -0.099 0.000 1.104 147 M CB -0.073 32.436 32.600 -0.152 0.000 1.409 147 M HN -0.023 nan 8.290 nan 0.000 0.467 148 A N -0.072 122.717 122.820 -0.052 0.000 1.844 148 A HA -0.051 4.268 4.320 -0.001 0.000 0.212 148 A C 2.040 179.630 177.584 0.011 0.000 1.221 148 A CA 1.533 53.579 52.037 0.015 0.000 0.607 148 A CB -1.053 17.963 19.000 0.028 0.000 0.878 148 A HN 0.524 nan 8.150 nan 0.000 0.451 149 N N 0.339 119.030 118.700 -0.015 0.000 2.149 149 N HA -0.229 4.511 4.740 -0.001 0.000 0.188 149 N C 1.830 177.340 175.510 -0.001 0.000 1.019 149 N CA 1.872 54.920 53.050 -0.003 0.000 0.857 149 N CB -0.508 37.968 38.487 -0.018 0.000 0.997 149 N HN 0.524 nan 8.380 nan 0.000 0.426 150 R N 0.381 120.872 120.500 -0.015 0.000 2.143 150 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 150 R C 1.889 178.190 176.300 0.002 0.000 1.126 150 R CA 2.249 58.342 56.100 -0.013 0.000 0.927 150 R CB -0.626 29.659 30.300 -0.025 0.000 0.860 150 R HN 0.352 nan 8.270 nan 0.000 0.433 151 I N 0.308 120.885 120.570 0.011 0.000 3.428 151 I HA 0.075 4.245 4.170 -0.001 0.000 0.286 151 I C 1.004 177.142 176.117 0.035 0.000 1.287 151 I CA 0.732 62.047 61.300 0.025 0.000 1.396 151 I CB 0.108 38.131 38.000 0.039 0.000 1.062 151 I HN 0.720 nan 8.210 nan 0.000 0.471 152 G N 1.938 110.761 108.800 0.039 0.000 2.273 152 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.280 152 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.280 152 G C 0.346 175.300 174.900 0.089 0.000 1.047 152 G CA 0.108 45.242 45.100 0.057 0.000 0.869 152 G HN 0.571 nan 8.290 nan 0.000 0.502 153 A N -0.397 122.478 122.820 0.092 0.000 2.451 153 A HA 0.606 4.925 4.320 -0.001 0.000 0.266 153 A C 1.057 178.740 177.584 0.165 0.000 1.119 153 A CA 0.609 52.718 52.037 0.120 0.000 0.786 153 A CB 0.095 19.161 19.000 0.110 0.000 1.061 153 A HN 1.190 nan 8.150 nan 0.000 0.503 154 F N 2.819 122.775 119.950 0.011 0.000 2.141 154 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 154 F C 1.288 177.096 175.800 0.013 0.000 1.079 154 F CA 1.582 59.585 58.000 0.005 0.000 1.264 154 F CB 0.295 39.291 39.000 -0.007 0.000 1.011 154 F HN 0.671 nan 8.300 nan 0.000 0.487 155 G N -2.436 106.323 108.800 -0.069 0.000 2.721 155 G HA2 0.388 4.347 3.960 -0.001 0.000 0.296 155 G HA3 0.388 4.347 3.960 -0.001 0.000 0.296 155 G C -2.469 172.457 174.900 0.043 0.000 1.383 155 G CA -0.454 44.570 45.100 -0.126 0.000 0.788 155 G HN 0.052 nan 8.290 nan 0.000 0.500 156 Y N -0.178 120.061 120.300 -0.101 0.000 2.421 156 Y HA 0.805 5.354 4.550 -0.002 0.000 0.339 156 Y C -0.984 174.864 175.900 -0.086 0.000 0.996 156 Y CA -1.223 56.841 58.100 -0.060 0.000 1.046 156 Y CB 2.402 40.849 38.460 -0.020 0.000 1.226 156 Y HN 0.615 nan 8.280 nan 0.000 0.445 157 M N 4.576 123.731 119.600 -0.741 0.000 2.393 157 M HA 0.443 4.922 4.480 -0.001 0.000 0.299 157 M C -1.543 174.309 176.300 -0.747 0.000 1.103 157 M CA -0.250 54.685 55.300 -0.608 0.000 0.910 157 M CB 2.206 34.582 32.600 -0.374 0.000 1.659 157 M HN 0.741 nan 8.290 nan 0.000 0.445 158 E N 2.003 121.895 120.200 -0.512 0.000 2.207 158 E HA 0.812 5.161 4.350 -0.001 0.000 0.270 158 E C -1.518 174.937 176.600 -0.241 0.000 0.927 158 E CA -0.610 55.571 56.400 -0.365 0.000 0.799 158 E CB 1.478 31.044 29.700 -0.223 0.000 1.172 158 E HN 0.869 nan 8.360 nan 0.000 0.404 159 C N 0.001 119.177 119.300 -0.207 0.000 3.283 159 C HA 0.581 5.041 4.460 -0.001 0.000 0.359 159 C C -0.372 174.533 174.990 -0.142 0.000 1.160 159 C CA -1.220 57.706 59.018 -0.153 0.000 1.232 159 C CB 0.718 28.371 27.740 -0.146 0.000 1.571 159 C HN 0.625 nan 8.230 nan 0.000 0.522 160 S N 0.788 116.415 115.700 -0.122 0.000 2.508 160 S HA 0.652 5.121 4.470 -0.001 0.000 0.284 160 S C 0.987 175.480 174.600 -0.178 0.000 1.192 160 S CA 0.288 58.398 58.200 -0.151 0.000 1.070 160 S CB 1.405 64.519 63.200 -0.143 0.000 1.004 160 S HN 1.893 nan 8.310 nan 0.000 0.493 161 A N 5.094 127.762 122.820 -0.254 0.000 1.874 161 A HA 0.087 4.406 4.320 -0.001 0.000 0.214 161 A C 2.002 179.175 177.584 -0.686 0.000 1.189 161 A CA 0.840 52.665 52.037 -0.354 0.000 0.615 161 A CB -0.409 18.384 19.000 -0.344 0.000 0.830 161 A HN 0.888 nan 8.150 nan 0.000 0.443 162 K N -0.511 119.419 120.400 -0.783 0.000 2.365 162 K HA -0.045 4.274 4.320 -0.001 0.000 0.199 162 K C 1.134 177.507 176.600 -0.379 0.000 1.045 162 K CA 1.545 57.262 56.287 -0.951 0.000 0.962 162 K CB -0.027 32.130 32.500 -0.572 0.000 0.759 162 K HN 0.700 nan 8.250 nan 0.000 0.469 163 T N -2.948 111.469 114.554 -0.228 0.000 3.058 163 T HA 0.154 4.504 4.350 -0.001 0.000 0.278 163 T C 0.434 175.102 174.700 -0.053 0.000 0.974 163 T CA -0.482 61.563 62.100 -0.093 0.000 0.893 163 T CB 0.418 69.246 68.868 -0.068 0.000 1.138 163 T HN -0.000 nan 8.240 nan 0.000 0.529 164 K N 1.195 121.556 120.400 -0.064 0.000 3.192 164 K HA -0.142 4.177 4.320 -0.001 0.000 0.278 164 K C -1.733 174.860 176.600 -0.011 0.000 1.164 164 K CA 0.593 56.873 56.287 -0.012 0.000 0.816 164 K CB -1.790 30.724 32.500 0.022 0.000 1.256 164 K HN 0.565 nan 8.250 nan 0.000 0.497 165 D N -0.165 120.212 120.400 -0.039 0.000 2.317 165 D HA 0.491 5.130 4.640 -0.001 0.000 0.234 165 D C 1.144 177.416 176.300 -0.046 0.000 1.112 165 D CA 1.122 55.100 54.000 -0.037 0.000 0.840 165 D CB 1.133 41.904 40.800 -0.049 0.000 1.078 165 D HN 0.380 nan 8.370 nan 0.000 0.486 166 G N 0.910 109.690 108.800 -0.033 0.000 2.279 166 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.223 166 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.223 166 G C 1.268 176.153 174.900 -0.025 0.000 1.015 166 G CA 0.179 45.247 45.100 -0.054 0.000 0.621 166 G HN 0.429 nan 8.290 nan 0.000 0.506 167 V N 1.589 121.519 119.914 0.025 0.000 2.220 167 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 167 V C 2.682 178.883 176.094 0.179 0.000 1.049 167 V CA 2.919 65.289 62.300 0.117 0.000 1.003 167 V CB -0.550 31.368 31.823 0.158 0.000 0.634 167 V HN 0.467 nan 8.190 nan 0.000 0.444 168 R N 0.483 121.099 120.500 0.194 0.000 2.211 168 R HA -0.186 4.153 4.340 -0.001 0.000 0.240 168 R C 1.971 178.349 176.300 0.130 0.000 1.144 168 R CA 1.718 57.954 56.100 0.228 0.000 0.992 168 R CB -0.469 29.932 30.300 0.169 0.000 0.869 168 R HN 0.687 nan 8.270 nan 0.000 0.462 169 E N -1.225 119.009 120.200 0.056 0.000 2.230 169 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 169 E C 1.782 178.347 176.600 -0.058 0.000 0.987 169 E CA 0.982 57.382 56.400 0.000 0.000 0.841 169 E CB 0.192 29.877 29.700 -0.025 0.000 0.783 169 E HN 0.102 nan 8.360 nan 0.000 0.481 170 V N 0.467 120.320 119.914 -0.102 0.000 2.270 170 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 170 V C 1.744 177.626 176.094 -0.354 0.000 1.043 170 V CA 1.644 63.779 62.300 -0.274 0.000 1.014 170 V CB -0.479 31.081 31.823 -0.438 0.000 0.645 170 V HN 0.217 nan 8.190 nan 0.000 0.447 171 F N 0.210 119.936 119.950 -0.373 0.000 2.661 171 F HA 0.039 4.566 4.527 -0.001 0.000 0.298 171 F C 2.314 178.014 175.800 -0.166 0.000 1.137 171 F CA 0.704 58.445 58.000 -0.432 0.000 1.454 171 F CB -0.302 37.986 39.000 -1.187 0.000 1.103 171 F HN 0.182 nan 8.300 nan 0.000 0.577 172 E N -0.204 120.029 120.200 0.055 0.000 2.152 172 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 172 E C 2.218 178.829 176.600 0.019 0.000 0.983 172 E CA 0.800 57.238 56.400 0.063 0.000 0.818 172 E CB -0.074 29.662 29.700 0.060 0.000 0.758 172 E HN 0.418 nan 8.360 nan 0.000 0.467 173 M N 0.043 119.618 119.600 -0.042 0.000 2.248 173 M HA -0.029 4.450 4.480 -0.001 0.000 0.265 173 M C 2.359 178.645 176.300 -0.023 0.000 1.079 173 M CA 0.862 56.132 55.300 -0.049 0.000 1.150 173 M CB -0.027 32.504 32.600 -0.115 0.000 1.366 173 M HN 0.128 nan 8.290 nan 0.000 0.433 174 A N 0.135 122.892 122.820 -0.104 0.000 1.917 174 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 174 A C 1.985 179.585 177.584 0.027 0.000 1.182 174 A CA 2.501 54.491 52.037 -0.078 0.000 0.633 174 A CB -1.270 17.600 19.000 -0.217 0.000 0.819 174 A HN 0.572 nan 8.150 nan 0.000 0.448 175 T N -1.172 113.415 114.554 0.054 0.000 2.951 175 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 175 T C 1.954 176.700 174.700 0.077 0.000 1.073 175 T CA 1.199 63.347 62.100 0.080 0.000 1.134 175 T CB -0.175 68.755 68.868 0.103 0.000 0.884 175 T HN 0.528 nan 8.240 nan 0.000 0.479 176 R N 0.890 121.443 120.500 0.087 0.000 2.120 176 R HA 0.009 4.349 4.340 -0.001 0.000 0.234 176 R C 2.482 178.880 176.300 0.164 0.000 1.123 176 R CA 1.192 57.363 56.100 0.119 0.000 0.975 176 R CB -0.358 30.015 30.300 0.123 0.000 0.866 176 R HN 0.422 nan 8.270 nan 0.000 0.446 177 A N 0.653 123.584 122.820 0.184 0.000 1.821 177 A HA -0.037 4.283 4.320 -0.001 0.000 0.215 177 A C 2.327 179.904 177.584 -0.012 0.000 1.214 177 A CA 1.383 53.477 52.037 0.094 0.000 0.608 177 A CB -1.293 17.801 19.000 0.157 0.000 0.862 177 A HN 0.433 nan 8.150 nan 0.000 0.448 178 A N -0.427 122.403 122.820 0.017 0.000 1.985 178 A HA -0.163 4.157 4.320 -0.001 0.000 0.223 178 A C 1.388 178.973 177.584 0.002 0.000 1.189 178 A CA 1.638 53.681 52.037 0.009 0.000 0.658 178 A CB -1.024 17.999 19.000 0.039 0.000 0.820 178 A HN 0.504 nan 8.150 nan 0.000 0.464 179 L N -0.061 121.171 121.223 0.014 0.000 2.416 179 L HA 0.196 4.535 4.340 -0.001 0.000 0.243 179 L C 0.117 176.979 176.870 -0.014 0.000 1.373 179 L CA 0.116 54.962 54.840 0.011 0.000 1.227 179 L CB -0.650 41.427 42.059 0.030 0.000 1.428 179 L HN 0.481 nan 8.230 nan 0.000 0.425 180 Q N 0.515 120.292 119.800 -0.038 0.000 2.527 180 Q HA 0.831 5.171 4.340 -0.001 0.000 0.280 180 Q C -1.336 174.629 176.000 -0.059 0.000 0.977 180 Q CA -0.548 55.217 55.803 -0.063 0.000 0.837 180 Q CB 2.795 31.458 28.738 -0.125 0.000 1.454 180 Q HN 0.397 nan 8.270 nan 0.000 0.387 181 A N 0.000 122.788 122.820 -0.054 0.000 2.254 181 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 181 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 181 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486