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 3kz1_1_E 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 0.017 0.000 0.836 3 A CB 0.000 19.009 19.000 0.014 0.000 0.831 4 I N 1.321 121.905 120.570 0.023 0.000 2.412 4 I HA 0.579 4.658 4.170 -0.152 0.000 0.296 4 I C 0.572 176.709 176.117 0.034 0.000 0.987 4 I CA -0.294 61.022 61.300 0.026 0.000 1.180 4 I CB 1.677 39.691 38.000 0.024 0.000 1.340 4 I HN 0.562 nan 8.210 nan 0.000 0.455 5 R N 4.973 125.495 120.500 0.037 0.000 2.310 5 R HA 0.546 4.795 4.340 -0.152 0.000 0.324 5 R C -0.869 175.461 176.300 0.051 0.000 0.955 5 R CA -1.000 55.130 56.100 0.050 0.000 0.830 5 R CB 1.301 31.633 30.300 0.054 0.000 1.154 5 R HN 0.320 nan 8.270 nan 0.000 0.458 6 K N 2.480 122.917 120.400 0.063 0.000 2.270 6 K HA 0.256 4.485 4.320 -0.152 0.000 0.255 6 K C -0.618 176.035 176.600 0.088 0.000 0.936 6 K CA -0.755 55.566 56.287 0.057 0.000 0.809 6 K CB 2.190 34.716 32.500 0.044 0.000 1.131 6 K HN 0.381 nan 8.250 nan 0.000 0.427 7 K N 3.567 124.005 120.400 0.063 0.000 2.234 7 K HA 0.321 4.550 4.320 -0.152 0.000 0.277 7 K C -0.647 175.977 176.600 0.040 0.000 1.038 7 K CA -0.692 55.639 56.287 0.072 0.000 0.888 7 K CB 0.392 32.856 32.500 -0.059 0.000 1.091 7 K HN 0.452 nan 8.250 nan 0.000 0.467 8 L N 2.399 123.704 121.223 0.138 0.000 2.362 8 L HA 0.647 4.895 4.340 -0.152 0.000 0.271 8 L C -1.391 175.570 176.870 0.151 0.000 1.002 8 L CA -0.704 54.202 54.840 0.110 0.000 0.818 8 L CB 1.963 44.100 42.059 0.129 0.000 1.298 8 L HN 0.273 nan 8.230 nan 0.000 0.420 9 V N 4.635 124.600 119.914 0.085 0.000 2.487 9 V HA 0.489 4.517 4.120 -0.152 0.000 0.298 9 V C -0.161 175.977 176.094 0.075 0.000 1.028 9 V CA -0.400 61.959 62.300 0.099 0.000 0.860 9 V CB 1.562 33.417 31.823 0.053 0.000 0.991 9 V HN 0.862 nan 8.190 nan 0.000 0.427 10 I N 6.598 127.203 120.570 0.059 0.000 2.353 10 I HA 0.695 4.773 4.170 -0.152 0.000 0.293 10 I C -0.325 175.751 176.117 -0.069 0.000 0.992 10 I CA -0.248 61.049 61.300 -0.006 0.000 1.268 10 I CB 1.259 39.264 38.000 0.007 0.000 1.387 10 I HN 0.599 nan 8.210 nan 0.000 0.478 11 V N 4.011 123.835 119.914 -0.149 0.000 3.102 11 V HA 1.113 5.142 4.120 -0.152 0.000 0.312 11 V C -0.278 175.410 176.094 -0.676 0.000 1.135 11 V CA -0.065 62.018 62.300 -0.361 0.000 1.022 11 V CB 1.211 32.907 31.823 -0.212 0.000 1.056 11 V HN 1.082 nan 8.190 nan 0.000 0.436 12 G N 0.559 108.541 108.800 -1.362 0.000 2.350 12 G HA2 0.332 4.201 3.960 -0.152 0.000 0.304 12 G HA3 0.332 4.201 3.960 -0.152 0.000 0.304 12 G C -1.797 172.739 174.900 -0.606 0.000 1.421 12 G CA -0.698 43.692 45.100 -1.183 0.000 0.934 12 G HN 0.925 nan 8.290 nan 0.000 0.632 13 D N 0.116 120.536 120.400 0.034 0.000 2.472 13 D HA 0.446 4.995 4.640 -0.152 0.000 0.237 13 D C 1.374 177.797 176.300 0.204 0.000 1.141 13 D CA 1.337 55.557 54.000 0.366 0.000 0.875 13 D CB 0.774 41.784 40.800 0.350 0.000 1.192 13 D HN 0.812 nan 8.370 nan 0.000 0.450 14 G N 0.724 109.676 108.800 0.252 0.000 2.287 14 G HA2 0.294 4.163 3.960 -0.152 0.000 0.235 14 G HA3 0.294 4.163 3.960 -0.152 0.000 0.235 14 G C 0.875 175.869 174.900 0.157 0.000 1.258 14 G CA 0.226 45.452 45.100 0.211 0.000 0.884 14 G HN 0.974 nan 8.290 nan 0.000 0.518 15 A N 0.022 122.930 122.820 0.147 0.000 3.172 15 A HA -0.301 3.928 4.320 -0.152 0.000 0.263 15 A C 2.084 179.661 177.584 -0.012 0.000 1.215 15 A CA 2.112 54.151 52.037 0.003 0.000 1.065 15 A CB -2.270 16.688 19.000 -0.071 0.000 1.148 15 A HN 2.400 nan 8.150 nan 0.000 0.904 16 C N -1.863 117.458 119.300 0.036 0.000 2.481 16 C HA 0.514 4.882 4.460 -0.152 0.000 0.275 16 C C 1.984 176.966 174.990 -0.013 0.000 1.419 16 C CA 0.854 59.883 59.018 0.019 0.000 1.773 16 C CB -0.857 26.908 27.740 0.042 0.000 1.862 16 C HN 2.663 nan 8.230 nan 0.000 0.530 17 G N 0.750 109.550 108.800 -0.000 0.000 2.245 17 G HA2 -0.115 3.753 3.960 -0.152 0.000 0.130 17 G HA3 -0.115 3.753 3.960 -0.152 0.000 0.130 17 G C 0.474 175.375 174.900 0.001 0.000 1.040 17 G CA 0.194 45.299 45.100 0.008 0.000 0.713 17 G HN 0.553 nan 8.290 nan 0.000 0.488 18 K N -0.461 119.941 120.400 0.004 0.000 2.029 18 K HA 0.015 4.244 4.320 -0.152 0.000 0.205 18 K C 2.579 179.189 176.600 0.016 0.000 1.042 18 K CA 1.632 57.915 56.287 -0.007 0.000 0.949 18 K CB -0.315 32.169 32.500 -0.026 0.000 0.740 18 K HN 0.250 nan 8.250 nan 0.000 0.442 19 T N 1.433 116.001 114.554 0.023 0.000 2.699 19 T HA -0.209 4.050 4.350 -0.152 0.000 0.268 19 T C 2.222 176.879 174.700 -0.071 0.000 1.036 19 T CA 1.289 63.389 62.100 0.001 0.000 1.147 19 T CB -0.623 68.256 68.868 0.020 0.000 0.862 19 T HN 0.261 nan 8.240 nan 0.000 0.446 20 C N 0.697 119.961 119.300 -0.060 0.000 2.429 20 C HA 0.039 4.407 4.460 -0.152 0.000 0.277 20 C C 2.641 177.617 174.990 -0.023 0.000 1.262 20 C CA 0.274 59.224 59.018 -0.114 0.000 1.733 20 C CB -1.355 26.340 27.740 -0.075 0.000 2.010 20 C HN 0.494 nan 8.230 nan 0.000 0.483 21 L N 0.320 121.564 121.223 0.035 0.000 2.017 21 L HA -0.094 4.155 4.340 -0.152 0.000 0.208 21 L C 2.211 179.172 176.870 0.151 0.000 1.073 21 L CA 1.904 56.809 54.840 0.109 0.000 0.745 21 L CB -0.797 41.315 42.059 0.088 0.000 0.894 21 L HN 0.135 nan 8.230 nan 0.000 0.432 22 L N -0.544 120.727 121.223 0.080 0.000 2.042 22 L HA -0.224 4.025 4.340 -0.152 0.000 0.210 22 L C 2.420 179.169 176.870 -0.202 0.000 1.076 22 L CA 1.519 56.359 54.840 -0.001 0.000 0.749 22 L CB -0.944 41.090 42.059 -0.041 0.000 0.893 22 L HN 0.243 nan 8.230 nan 0.000 0.432 23 I N -1.442 118.960 120.570 -0.281 0.000 2.252 23 I HA -0.175 3.904 4.170 -0.152 0.000 0.245 23 I C 2.498 178.509 176.117 -0.176 0.000 1.102 23 I CA 0.974 62.074 61.300 -0.332 0.000 1.385 23 I CB -1.089 36.716 38.000 -0.325 0.000 1.064 23 I HN 0.035 nan 8.210 nan 0.000 0.414 24 V N 0.669 120.548 119.914 -0.060 0.000 2.515 24 V HA -0.250 3.779 4.120 -0.152 0.000 0.250 24 V C 2.309 178.424 176.094 0.035 0.000 1.058 24 V CA 1.330 63.643 62.300 0.022 0.000 1.064 24 V CB -0.706 31.192 31.823 0.125 0.000 0.675 24 V HN 0.253 nan 8.190 nan 0.000 0.461 25 F N 2.038 121.901 119.950 -0.146 0.000 2.074 25 F HA -0.162 4.272 4.527 -0.156 0.000 0.293 25 F C 2.732 178.370 175.800 -0.271 0.000 1.116 25 F CA 1.880 59.727 58.000 -0.256 0.000 1.212 25 F CB -0.640 38.001 39.000 -0.599 0.000 0.998 25 F HN 0.235 nan 8.300 nan 0.000 0.471 26 S N -0.579 114.849 115.700 -0.454 0.000 2.377 26 S HA -0.082 4.296 4.470 -0.152 0.000 0.223 26 S C 1.835 176.227 174.600 -0.348 0.000 1.030 26 S CA 1.071 58.967 58.200 -0.507 0.000 0.970 26 S CB -0.423 62.572 63.200 -0.343 0.000 0.830 26 S HN 0.461 nan 8.310 nan 0.000 0.473 27 K N 0.114 120.359 120.400 -0.258 0.000 2.360 27 K HA 0.213 4.442 4.320 -0.152 0.000 0.196 27 K C -0.106 176.412 176.600 -0.137 0.000 1.049 27 K CA 0.573 56.751 56.287 -0.182 0.000 1.049 27 K CB 0.257 32.660 32.500 -0.162 0.000 0.881 27 K HN 0.298 nan 8.250 nan 0.000 0.542 28 D N 1.628 121.952 120.400 -0.127 0.000 3.041 28 D HA -0.161 4.388 4.640 -0.152 0.000 0.220 28 D C -1.040 175.245 176.300 -0.025 0.000 1.157 28 D CA 1.052 55.010 54.000 -0.071 0.000 0.876 28 D CB -0.616 40.134 40.800 -0.084 0.000 1.107 28 D HN 0.466 nan 8.370 nan 0.000 0.422 29 Q N -0.516 119.272 119.800 -0.020 0.000 2.289 29 Q HA 0.385 4.633 4.340 -0.152 0.000 0.270 29 Q C -0.777 175.256 176.000 0.055 0.000 1.038 29 Q CA -1.047 54.770 55.803 0.024 0.000 0.812 29 Q CB 1.181 29.918 28.738 -0.002 0.000 1.300 29 Q HN 0.184 nan 8.270 nan 0.000 0.427 30 F N 4.994 124.925 119.950 -0.032 0.000 2.504 30 F HA 0.309 4.774 4.527 -0.104 0.000 0.369 30 F C -1.979 173.809 175.800 -0.020 0.000 1.082 30 F CA -1.756 56.229 58.000 -0.024 0.000 1.216 30 F CB 0.899 39.890 39.000 -0.015 0.000 1.108 30 F HN 0.419 nan 8.300 nan 0.000 0.554 31 P HA 0.080 nan 4.420 nan 0.000 0.276 31 P C -0.214 176.885 177.300 -0.336 0.000 1.253 31 P CA -0.046 62.838 63.100 -0.359 0.000 0.766 31 P CB 1.208 32.701 31.700 -0.344 0.000 0.845 32 E N 1.662 121.839 120.200 -0.038 0.000 2.072 32 E HA -0.016 4.243 4.350 -0.152 0.000 0.190 32 E C 0.731 177.377 176.600 0.076 0.000 0.982 32 E CA 0.908 57.370 56.400 0.103 0.000 0.803 32 E CB -0.406 29.357 29.700 0.105 0.000 0.755 32 E HN 0.317 nan 8.360 nan 0.000 0.453 33 V N 1.425 121.355 119.914 0.027 0.000 2.834 33 V HA 0.026 4.055 4.120 -0.152 0.000 0.301 33 V C -0.042 176.096 176.094 0.074 0.000 1.066 33 V CA -0.640 61.690 62.300 0.051 0.000 1.052 33 V CB 0.448 32.281 31.823 0.015 0.000 1.021 33 V HN 0.093 nan 8.190 nan 0.000 0.480 34 Y N 3.457 123.747 120.300 -0.017 0.000 2.328 34 Y HA 0.642 5.097 4.550 -0.160 0.000 0.337 34 Y C -0.534 175.362 175.900 -0.008 0.000 1.008 34 Y CA -1.169 56.920 58.100 -0.018 0.000 1.129 34 Y CB 1.352 39.819 38.460 0.012 0.000 1.185 34 Y HN 0.356 nan 8.280 nan 0.000 0.476 35 V N 8.341 127.967 119.914 -0.481 0.000 2.482 35 V HA 0.366 4.394 4.120 -0.152 0.000 0.295 35 V C -2.375 173.406 176.094 -0.520 0.000 1.026 35 V CA -1.963 60.054 62.300 -0.473 0.000 0.856 35 V CB 1.397 33.101 31.823 -0.198 0.000 1.001 35 V HN 0.733 nan 8.190 nan 0.000 0.424 36 P HA 0.196 nan 4.420 nan 0.000 0.262 36 P C 0.097 177.340 177.300 -0.095 0.000 1.199 36 P CA 0.286 63.238 63.100 -0.246 0.000 0.763 36 P CB 0.205 31.838 31.700 -0.111 0.000 0.790 37 T N 2.081 116.616 114.554 -0.032 0.000 2.907 37 T HA 0.160 4.419 4.350 -0.152 0.000 0.298 37 T C 1.450 176.084 174.700 -0.110 0.000 1.017 37 T CA -0.445 61.622 62.100 -0.055 0.000 1.118 37 T CB 0.978 69.829 68.868 -0.028 0.000 0.948 37 T HN 0.027 nan 8.240 nan 0.000 0.531 38 V N 1.272 121.063 119.914 -0.205 0.000 2.743 38 V HA 0.401 4.430 4.120 -0.152 0.000 0.237 38 V C -0.128 175.871 176.094 -0.158 0.000 1.113 38 V CA 0.344 62.388 62.300 -0.427 0.000 1.141 38 V CB -0.015 31.515 31.823 -0.487 0.000 0.873 38 V HN 0.836 nan 8.190 nan 0.000 0.486 39 F N 0.701 120.507 119.950 -0.240 0.000 2.749 39 F HA 0.602 5.042 4.527 -0.145 0.000 0.339 39 F C -1.097 174.567 175.800 -0.228 0.000 1.211 39 F CA -0.411 57.473 58.000 -0.194 0.000 1.099 39 F CB 1.267 40.159 39.000 -0.181 0.000 1.359 39 F HN -0.088 nan 8.300 nan 0.000 0.549 40 E N 3.104 122.843 120.200 -0.768 0.000 2.433 40 E HA 0.410 4.669 4.350 -0.152 0.000 0.273 40 E C -1.669 174.306 176.600 -1.040 0.000 0.950 40 E CA -1.073 54.884 56.400 -0.738 0.000 0.796 40 E CB 2.251 31.623 29.700 -0.547 0.000 1.330 40 E HN 0.503 nan 8.360 nan 0.000 0.455 41 N N 0.728 118.759 118.700 -1.115 0.000 2.599 41 N HA 0.267 4.915 4.740 -0.152 0.000 0.283 41 N C -2.033 172.954 175.510 -0.871 0.000 1.160 41 N CA -0.095 52.373 53.050 -0.972 0.000 0.869 41 N CB 0.399 38.423 38.487 -0.772 0.000 1.448 41 N HN 0.302 nan 8.380 nan 0.000 0.535 42 Y N 0.507 120.636 120.300 -0.285 0.000 2.659 42 Y HA 0.741 5.235 4.550 -0.093 0.000 0.333 42 Y C -0.239 175.583 175.900 -0.131 0.000 1.064 42 Y CA -1.131 56.862 58.100 -0.178 0.000 1.141 42 Y CB 1.499 39.877 38.460 -0.136 0.000 1.316 42 Y HN 0.121 nan 8.280 nan 0.000 0.509 43 V N 0.755 120.710 119.914 0.068 0.000 2.789 43 V HA 0.936 4.964 4.120 -0.152 0.000 0.311 43 V C -1.284 174.786 176.094 -0.039 0.000 1.073 43 V CA -0.573 61.737 62.300 0.017 0.000 0.921 43 V CB 1.452 33.270 31.823 -0.008 0.000 1.009 43 V HN 0.957 nan 8.190 nan 0.000 0.426 44 A N 4.271 127.064 122.820 -0.045 0.000 2.515 44 A HA 0.826 5.055 4.320 -0.152 0.000 0.298 44 A C -1.584 175.948 177.584 -0.086 0.000 1.059 44 A CA -0.690 51.249 52.037 -0.163 0.000 0.698 44 A CB 1.757 20.572 19.000 -0.309 0.000 1.289 44 A HN 0.741 nan 8.150 nan 0.000 0.404 45 D N 1.501 121.817 120.400 -0.140 0.000 2.344 45 D HA 0.507 5.056 4.640 -0.152 0.000 0.239 45 D C -1.035 175.245 176.300 -0.032 0.000 1.064 45 D CA 0.241 54.209 54.000 -0.053 0.000 0.829 45 D CB 2.233 43.000 40.800 -0.054 0.000 1.129 45 D HN 0.517 nan 8.370 nan 0.000 0.506 46 I N 0.532 121.144 120.570 0.071 0.000 2.785 46 I HA 0.247 4.326 4.170 -0.152 0.000 0.302 46 I C -0.773 175.397 176.117 0.087 0.000 1.069 46 I CA -0.762 60.613 61.300 0.126 0.000 1.045 46 I CB 2.530 40.700 38.000 0.283 0.000 1.236 46 I HN 0.136 nan 8.210 nan 0.000 0.429 47 E N 6.073 126.319 120.200 0.077 0.000 2.145 47 E HA 0.490 4.748 4.350 -0.152 0.000 0.270 47 E C -1.933 174.706 176.600 0.065 0.000 0.906 47 E CA -0.526 55.910 56.400 0.059 0.000 0.761 47 E CB 2.067 31.791 29.700 0.040 0.000 1.116 47 E HN 0.434 nan 8.360 nan 0.000 0.408 48 V N 4.815 124.763 119.914 0.058 0.000 2.638 48 V HA 0.190 4.219 4.120 -0.152 0.000 0.306 48 V C -1.116 175.003 176.094 0.042 0.000 1.052 48 V CA -0.453 61.879 62.300 0.053 0.000 0.885 48 V CB 1.809 33.667 31.823 0.058 0.000 0.999 48 V HN 0.913 nan 8.190 nan 0.000 0.424 49 D N 4.700 125.124 120.400 0.039 0.000 2.686 49 D HA -0.184 4.365 4.640 -0.152 0.000 0.235 49 D C 1.056 177.374 176.300 0.030 0.000 1.160 49 D CA 1.497 55.517 54.000 0.034 0.000 0.645 49 D CB -1.189 39.633 40.800 0.036 0.000 1.039 49 D HN 1.659 nan 8.370 nan 0.000 0.423 50 G N -0.284 108.533 108.800 0.029 0.000 2.283 50 G HA2 -0.339 3.530 3.960 -0.152 0.000 0.280 50 G HA3 -0.339 3.530 3.960 -0.152 0.000 0.280 50 G C 0.013 174.927 174.900 0.024 0.000 1.029 50 G CA 0.572 45.686 45.100 0.024 0.000 0.840 50 G HN 0.345 nan 8.290 nan 0.000 0.505 51 K N -0.275 120.142 120.400 0.028 0.000 2.507 51 K HA 0.432 4.660 4.320 -0.152 0.000 0.252 51 K C -0.241 176.378 176.600 0.031 0.000 0.943 51 K CA -0.962 55.341 56.287 0.027 0.000 0.808 51 K CB 1.914 34.430 32.500 0.027 0.000 1.142 51 K HN 0.271 nan 8.250 nan 0.000 0.426 52 Q N 1.970 121.786 119.800 0.027 0.000 2.294 52 Q HA 0.358 4.607 4.340 -0.152 0.000 0.257 52 Q C -1.003 175.016 176.000 0.033 0.000 0.955 52 Q CA -0.288 55.532 55.803 0.028 0.000 0.936 52 Q CB 0.954 29.704 28.738 0.020 0.000 1.188 52 Q HN 0.312 nan 8.270 nan 0.000 0.420 53 V N 3.885 123.825 119.914 0.043 0.000 2.656 53 V HA 0.359 4.388 4.120 -0.152 0.000 0.307 53 V C -0.644 175.483 176.094 0.055 0.000 1.051 53 V CA -0.893 61.438 62.300 0.051 0.000 0.893 53 V CB 1.909 33.771 31.823 0.065 0.000 0.999 53 V HN 0.806 nan 8.190 nan 0.000 0.426 54 E N 3.541 123.774 120.200 0.054 0.000 2.035 54 E HA 0.379 4.637 4.350 -0.152 0.000 0.271 54 E C -1.422 175.230 176.600 0.086 0.000 0.953 54 E CA -0.774 55.660 56.400 0.056 0.000 0.777 54 E CB 1.024 30.750 29.700 0.044 0.000 1.104 54 E HN 0.460 nan 8.360 nan 0.000 0.408 55 L N 3.671 124.960 121.223 0.109 0.000 2.315 55 L HA 0.250 4.498 4.340 -0.152 0.000 0.283 55 L C 0.101 177.064 176.870 0.154 0.000 1.089 55 L CA 0.170 55.101 54.840 0.152 0.000 0.833 55 L CB 1.083 43.268 42.059 0.211 0.000 1.170 55 L HN 0.541 nan 8.230 nan 0.000 0.442 56 A N 6.414 129.354 122.820 0.199 0.000 2.343 56 A HA 0.543 4.772 4.320 -0.152 0.000 0.305 56 A C -0.255 177.544 177.584 0.360 0.000 1.308 56 A CA -0.444 51.743 52.037 0.250 0.000 0.949 56 A CB -0.409 18.817 19.000 0.377 0.000 1.148 56 A HN 0.652 nan 8.150 nan 0.000 0.545 57 L N 2.767 124.127 121.223 0.229 0.000 2.261 57 L HA 0.276 4.525 4.340 -0.152 0.000 0.289 57 L C -0.973 175.982 176.870 0.141 0.000 1.059 57 L CA -0.302 54.696 54.840 0.263 0.000 0.816 57 L CB 0.370 42.578 42.059 0.250 0.000 1.191 57 L HN 0.706 nan 8.230 nan 0.000 0.431 58 W N 2.682 123.963 121.300 -0.032 0.000 2.308 58 W HA 0.275 4.851 4.660 -0.139 0.000 0.311 58 W C 0.248 176.653 176.519 -0.191 0.000 1.088 58 W CA -0.368 56.870 57.345 -0.178 0.000 1.309 58 W CB 0.762 30.128 29.460 -0.157 0.000 1.229 58 W HN 0.329 nan 8.180 nan 0.000 0.427 59 D N 2.173 122.472 120.400 -0.170 0.000 2.210 59 D HA 0.383 4.931 4.640 -0.152 0.000 0.249 59 D C 0.065 176.238 176.300 -0.211 0.000 1.078 59 D CA 0.107 54.039 54.000 -0.113 0.000 0.875 59 D CB 1.216 41.993 40.800 -0.038 0.000 1.175 59 D HN 0.304 nan 8.370 nan 0.000 0.440 60 T N -0.394 114.096 114.554 -0.106 0.000 2.930 60 T HA 0.782 5.041 4.350 -0.152 0.000 0.290 60 T C -0.025 174.665 174.700 -0.018 0.000 1.052 60 T CA -1.051 61.000 62.100 -0.082 0.000 1.017 60 T CB 1.413 70.242 68.868 -0.065 0.000 1.137 60 T HN 0.353 nan 8.240 nan 0.000 0.511 61 A N 0.113 122.958 122.820 0.042 0.000 2.425 61 A HA 0.601 4.830 4.320 -0.152 0.000 0.249 61 A C 1.359 179.073 177.584 0.217 0.000 1.084 61 A CA -0.136 51.986 52.037 0.141 0.000 0.781 61 A CB -0.247 18.891 19.000 0.229 0.000 1.019 61 A HN 1.216 nan 8.150 nan 0.000 0.490 62 G N 0.858 109.798 108.800 0.233 0.000 2.887 62 G HA2 0.179 4.047 3.960 -0.152 0.000 0.211 62 G HA3 0.179 4.047 3.960 -0.152 0.000 0.211 62 G C 0.561 175.685 174.900 0.372 0.000 1.152 62 G CA -0.058 45.229 45.100 0.310 0.000 0.769 62 G HN 0.760 nan 8.290 nan 0.000 0.541 63 Q N 0.161 120.147 119.800 0.310 0.000 2.340 63 Q HA 0.235 4.484 4.340 -0.152 0.000 0.249 63 Q C 0.566 176.674 176.000 0.180 0.000 0.957 63 Q CA -0.163 55.771 55.803 0.219 0.000 0.882 63 Q CB 1.582 30.417 28.738 0.162 0.000 1.235 63 Q HN 0.294 nan 8.270 nan 0.000 0.439 64 E N 1.306 121.561 120.200 0.092 0.000 2.204 64 E HA -0.191 4.068 4.350 -0.152 0.000 0.194 64 E C 0.656 177.253 176.600 -0.005 0.000 0.989 64 E CA 0.983 57.412 56.400 0.050 0.000 0.824 64 E CB 0.256 29.964 29.700 0.012 0.000 0.756 64 E HN 0.590 nan 8.360 nan 0.000 0.477 65 D N 0.201 120.527 120.400 -0.123 0.000 2.133 65 D HA -0.206 4.343 4.640 -0.152 0.000 0.195 65 D C 0.801 176.992 176.300 -0.182 0.000 0.997 65 D CA 1.255 55.103 54.000 -0.254 0.000 0.840 65 D CB -0.364 40.102 40.800 -0.556 0.000 0.947 65 D HN 0.312 nan 8.370 nan 0.000 0.452 66 Y N 1.120 121.465 120.300 0.075 0.000 2.496 66 Y HA 0.115 4.577 4.550 -0.148 0.000 0.313 66 Y C 1.181 177.135 175.900 0.090 0.000 1.184 66 Y CA -0.492 57.654 58.100 0.078 0.000 1.275 66 Y CB -0.288 38.223 38.460 0.086 0.000 1.103 66 Y HN -0.121 nan 8.280 nan 0.000 0.513 67 D N 0.688 121.199 120.400 0.186 0.000 2.182 67 D HA -0.172 4.376 4.640 -0.152 0.000 0.201 67 D C 1.860 178.246 176.300 0.144 0.000 0.986 67 D CA 1.187 55.283 54.000 0.161 0.000 0.847 67 D CB 0.079 40.940 40.800 0.101 0.000 0.942 67 D HN 0.444 nan 8.370 nan 0.000 0.467 68 R N 0.115 120.694 120.500 0.132 0.000 2.276 68 R HA 0.108 4.357 4.340 -0.152 0.000 0.203 68 R C 1.968 178.321 176.300 0.089 0.000 1.017 68 R CA 0.461 56.625 56.100 0.107 0.000 1.010 68 R CB -0.627 29.729 30.300 0.093 0.000 0.900 68 R HN 0.195 nan 8.270 nan 0.000 0.469 69 L N -0.483 120.807 121.223 0.112 0.000 2.556 69 L HA 0.307 4.556 4.340 -0.152 0.000 0.226 69 L C 2.405 179.301 176.870 0.044 0.000 1.089 69 L CA 0.077 54.961 54.840 0.073 0.000 0.864 69 L CB -0.099 42.011 42.059 0.085 0.000 1.067 69 L HN 0.114 nan 8.230 nan 0.000 0.477 70 R N 0.963 121.482 120.500 0.031 0.000 2.092 70 R HA -0.088 4.161 4.340 -0.152 0.000 0.231 70 R C -0.610 175.468 176.300 -0.369 0.000 1.119 70 R CA 1.098 57.137 56.100 -0.101 0.000 0.970 70 R CB -0.707 29.606 30.300 0.021 0.000 0.864 70 R HN 0.157 nan 8.270 nan 0.000 0.440 71 P HA -0.150 nan 4.420 nan 0.000 0.222 71 P C 0.590 177.781 177.300 -0.181 0.000 1.142 71 P CA 1.150 64.032 63.100 -0.363 0.000 0.788 71 P CB 0.038 31.516 31.700 -0.370 0.000 0.767 72 L N -1.860 119.296 121.223 -0.112 0.000 2.313 72 L HA -0.042 4.206 4.340 -0.152 0.000 0.214 72 L C 2.002 178.897 176.870 0.041 0.000 1.119 72 L CA 1.076 55.912 54.840 -0.007 0.000 0.809 72 L CB -0.529 41.537 42.059 0.012 0.000 0.933 72 L HN -0.061 nan 8.230 nan 0.000 0.449 73 S N -1.489 114.184 115.700 -0.045 0.000 2.496 73 S HA -0.037 4.341 4.470 -0.152 0.000 0.224 73 S C 1.630 176.044 174.600 -0.311 0.000 0.996 73 S CA 0.282 58.456 58.200 -0.042 0.000 0.927 73 S CB -0.070 63.117 63.200 -0.021 0.000 0.774 73 S HN 0.319 nan 8.310 nan 0.000 0.524 74 Y N 1.502 121.719 120.300 -0.138 0.000 2.220 74 Y HA 0.064 4.524 4.550 -0.149 0.000 0.291 74 Y C -0.496 175.309 175.900 -0.158 0.000 1.129 74 Y CA -0.198 57.819 58.100 -0.138 0.000 1.161 74 Y CB -2.132 36.275 38.460 -0.089 0.000 0.997 74 Y HN 0.170 nan 8.280 nan 0.000 0.522 75 P HA -0.244 nan 4.420 nan 0.000 0.224 75 P C 0.012 177.285 177.300 -0.044 0.000 1.130 75 P CA 2.466 65.562 63.100 -0.007 0.000 0.976 75 P CB 0.024 31.701 31.700 -0.038 0.000 0.781 76 D N -1.896 118.426 120.400 -0.130 0.000 2.749 76 D HA 0.137 4.685 4.640 -0.152 0.000 0.338 76 D C -0.335 175.888 176.300 -0.129 0.000 1.236 76 D CA 0.099 54.038 54.000 -0.101 0.000 0.845 76 D CB 0.278 41.029 40.800 -0.081 0.000 1.080 76 D HN 0.092 nan 8.370 nan 0.000 0.497 77 T N 0.160 114.652 114.554 -0.104 0.000 2.913 77 T HA 0.154 4.413 4.350 -0.152 0.000 0.287 77 T C 0.939 175.605 174.700 -0.056 0.000 1.008 77 T CA -0.378 61.660 62.100 -0.103 0.000 1.067 77 T CB 2.089 70.927 68.868 -0.050 0.000 0.996 77 T HN 0.037 nan 8.240 nan 0.000 0.513 78 D N 0.237 120.608 120.400 -0.048 0.000 2.431 78 D HA 0.206 4.755 4.640 -0.152 0.000 0.227 78 D C 0.297 176.570 176.300 -0.045 0.000 1.030 78 D CA 0.401 54.378 54.000 -0.038 0.000 0.897 78 D CB 0.694 41.478 40.800 -0.027 0.000 1.058 78 D HN 0.273 nan 8.370 nan 0.000 0.500 79 V N 0.643 120.536 119.914 -0.035 0.000 3.049 79 V HA 0.475 4.504 4.120 -0.152 0.000 0.309 79 V C -1.721 174.365 176.094 -0.013 0.000 1.148 79 V CA -0.770 61.502 62.300 -0.046 0.000 0.990 79 V CB 2.811 34.583 31.823 -0.085 0.000 1.039 79 V HN -0.130 nan 8.190 nan 0.000 0.430 80 I N 5.587 126.151 120.570 -0.009 0.000 2.418 80 I HA 0.433 4.512 4.170 -0.152 0.000 0.287 80 I C -0.701 175.408 176.117 -0.014 0.000 1.008 80 I CA -0.482 60.829 61.300 0.019 0.000 1.104 80 I CB 1.860 39.897 38.000 0.061 0.000 1.264 80 I HN 0.432 nan 8.210 nan 0.000 0.438 81 L N 7.121 128.320 121.223 -0.039 0.000 2.282 81 L HA 0.408 4.656 4.340 -0.152 0.000 0.287 81 L C 0.022 176.850 176.870 -0.070 0.000 1.075 81 L CA -0.019 54.766 54.840 -0.092 0.000 0.839 81 L CB 0.558 42.518 42.059 -0.165 0.000 1.219 81 L HN 0.589 nan 8.230 nan 0.000 0.434 82 M N 3.437 123.019 119.600 -0.031 0.000 2.135 82 M HA 0.258 4.646 4.480 -0.152 0.000 0.345 82 M C -0.766 175.523 176.300 -0.019 0.000 1.340 82 M CA -0.112 55.177 55.300 -0.018 0.000 1.162 82 M CB 0.405 33.054 32.600 0.081 0.000 1.570 82 M HN 0.609 nan 8.290 nan 0.000 0.454 83 C N 5.538 124.773 119.300 -0.108 0.000 2.365 83 C HA 0.794 5.162 4.460 -0.152 0.000 0.349 83 C C -0.321 174.688 174.990 0.031 0.000 1.191 83 C CA -0.519 58.437 59.018 -0.103 0.000 2.114 83 C CB 0.570 28.212 27.740 -0.162 0.000 2.367 83 C HN 0.858 nan 8.230 nan 0.000 0.530 84 F N 0.024 119.962 119.950 -0.020 0.000 2.643 84 F HA 0.728 5.166 4.527 -0.148 0.000 0.314 84 F C -0.447 175.370 175.800 0.027 0.000 1.096 84 F CA -0.803 57.212 58.000 0.026 0.000 0.953 84 F CB 1.008 40.055 39.000 0.079 0.000 1.345 84 F HN 0.398 nan 8.300 nan 0.000 0.468 85 S N 1.373 117.168 115.700 0.157 0.000 2.508 85 S HA 0.479 4.857 4.470 -0.152 0.000 0.284 85 S C 0.898 175.616 174.600 0.197 0.000 1.192 85 S CA -0.715 57.509 58.200 0.041 0.000 1.070 85 S CB 0.604 63.845 63.200 0.069 0.000 1.004 85 S HN 0.728 nan 8.310 nan 0.000 0.493 86 I N 2.805 123.415 120.570 0.066 0.000 2.286 86 I HA -0.146 3.933 4.170 -0.152 0.000 0.248 86 I C 2.167 178.377 176.117 0.156 0.000 1.115 86 I CA 1.363 62.772 61.300 0.182 0.000 1.392 86 I CB -0.209 37.846 38.000 0.092 0.000 1.065 86 I HN 0.767 nan 8.210 nan 0.000 0.418 87 D N -0.256 120.205 120.400 0.101 0.000 2.378 87 D HA -0.121 4.428 4.640 -0.152 0.000 0.227 87 D C 0.911 177.267 176.300 0.093 0.000 1.012 87 D CA 0.483 54.533 54.000 0.084 0.000 0.905 87 D CB 0.067 40.904 40.800 0.061 0.000 0.895 87 D HN 0.161 nan 8.370 nan 0.000 0.532 88 S N 0.403 116.180 115.700 0.129 0.000 2.130 88 S HA 0.384 4.763 4.470 -0.152 0.000 0.165 88 S C -2.137 172.546 174.600 0.139 0.000 1.677 88 S CA -1.288 56.985 58.200 0.123 0.000 1.227 88 S CB 1.363 64.638 63.200 0.126 0.000 1.115 88 S HN -0.233 nan 8.310 nan 0.000 0.452 89 P HA -0.089 nan 4.420 nan 0.000 0.220 89 P C 0.447 177.768 177.300 0.035 0.000 1.144 89 P CA 1.159 64.293 63.100 0.055 0.000 0.800 89 P CB 0.078 31.797 31.700 0.032 0.000 0.772 90 D N -1.134 119.301 120.400 0.059 0.000 2.144 90 D HA -0.138 4.410 4.640 -0.152 0.000 0.199 90 D C 2.064 178.416 176.300 0.087 0.000 0.984 90 D CA 1.679 55.714 54.000 0.058 0.000 0.834 90 D CB -0.651 40.186 40.800 0.062 0.000 0.955 90 D HN 0.233 nan 8.370 nan 0.000 0.465 91 S N -0.099 115.682 115.700 0.136 0.000 2.428 91 S HA -0.057 4.322 4.470 -0.152 0.000 0.230 91 S C 1.984 176.687 174.600 0.173 0.000 1.014 91 S CA 0.193 58.520 58.200 0.213 0.000 0.957 91 S CB -0.464 62.901 63.200 0.275 0.000 0.784 91 S HN 0.257 nan 8.310 nan 0.000 0.499 92 L N 1.075 122.298 121.223 -0.000 0.000 2.046 92 L HA -0.045 4.203 4.340 -0.152 0.000 0.208 92 L C 2.921 179.720 176.870 -0.118 0.000 1.077 92 L CA 1.766 56.430 54.840 -0.294 0.000 0.747 92 L CB -0.380 41.409 42.059 -0.451 0.000 0.896 92 L HN 0.343 nan 8.230 nan 0.000 0.432 93 E N -0.117 120.058 120.200 -0.041 0.000 2.418 93 E HA -0.135 4.123 4.350 -0.152 0.000 0.197 93 E C 1.463 178.075 176.600 0.021 0.000 1.026 93 E CA 0.360 56.749 56.400 -0.018 0.000 0.862 93 E CB 0.010 29.701 29.700 -0.015 0.000 0.799 93 E HN 0.508 nan 8.360 nan 0.000 0.518 94 N N 0.421 119.170 118.700 0.081 0.000 2.463 94 N HA -0.025 4.624 4.740 -0.152 0.000 0.181 94 N C 1.644 177.261 175.510 0.180 0.000 1.078 94 N CA 0.080 53.187 53.050 0.094 0.000 0.902 94 N CB 0.224 38.815 38.487 0.172 0.000 0.970 94 N HN 0.191 nan 8.380 nan 0.000 0.451 95 I N 2.010 122.731 120.570 0.251 0.000 2.142 95 I HA -0.148 3.931 4.170 -0.152 0.000 0.240 95 I C -0.676 175.546 176.117 0.177 0.000 1.078 95 I CA 1.530 63.012 61.300 0.304 0.000 1.343 95 I CB -2.109 35.999 38.000 0.181 0.000 1.046 95 I HN 0.033 nan 8.210 nan 0.000 0.405 96 P HA -0.048 nan 4.420 nan 0.000 0.235 96 P C 1.324 178.634 177.300 0.016 0.000 1.177 96 P CA 1.104 64.231 63.100 0.045 0.000 0.785 96 P CB 0.269 31.978 31.700 0.014 0.000 0.885 97 E N -0.005 120.190 120.200 -0.008 0.000 2.190 97 E HA -0.009 4.250 4.350 -0.152 0.000 0.191 97 E C 2.003 178.537 176.600 -0.109 0.000 0.978 97 E CA 0.987 57.356 56.400 -0.051 0.000 0.839 97 E CB 0.047 29.715 29.700 -0.053 0.000 0.787 97 E HN 0.058 nan 8.360 nan 0.000 0.473 98 K N -1.872 118.415 120.400 -0.189 0.000 2.410 98 K HA 0.065 4.294 4.320 -0.152 0.000 0.204 98 K C 1.666 178.097 176.600 -0.283 0.000 1.268 98 K CA 0.136 56.199 56.287 -0.373 0.000 0.896 98 K CB -0.267 31.797 32.500 -0.726 0.000 1.401 98 K HN 0.045 nan 8.250 nan 0.000 0.479 99 W N 1.586 122.938 121.300 0.087 0.000 2.407 99 W HA -0.066 4.507 4.660 -0.145 0.000 0.305 99 W C 2.179 178.755 176.519 0.095 0.000 1.196 99 W CA 1.216 58.627 57.345 0.110 0.000 1.311 99 W CB -0.546 28.986 29.460 0.121 0.000 1.135 99 W HN 0.073 nan 8.180 nan 0.000 0.514 100 T N 0.700 115.421 114.554 0.278 0.000 2.684 100 T HA -0.172 4.087 4.350 -0.152 0.000 0.267 100 T C -0.697 174.075 174.700 0.120 0.000 1.036 100 T CA 1.696 63.902 62.100 0.175 0.000 1.148 100 T CB -1.816 67.129 68.868 0.128 0.000 0.863 100 T HN -0.045 nan 8.240 nan 0.000 0.436 101 P HA -0.077 nan 4.420 nan 0.000 0.215 101 P C 1.498 178.845 177.300 0.078 0.000 1.153 101 P CA 1.152 64.279 63.100 0.045 0.000 0.853 101 P CB -0.016 31.681 31.700 -0.005 0.000 0.788 102 E N -0.428 119.845 120.200 0.121 0.000 2.031 102 E HA -0.144 4.114 4.350 -0.152 0.000 0.193 102 E C 1.893 178.614 176.600 0.202 0.000 0.994 102 E CA 1.206 57.735 56.400 0.215 0.000 0.800 102 E CB -0.414 29.465 29.700 0.299 0.000 0.752 102 E HN -0.112 nan 8.360 nan 0.000 0.447 103 V N 1.575 121.580 119.914 0.152 0.000 2.287 103 V HA -0.284 3.744 4.120 -0.152 0.000 0.248 103 V C 2.240 178.339 176.094 0.007 0.000 1.053 103 V CA 2.118 64.437 62.300 0.032 0.000 1.027 103 V CB -0.438 31.460 31.823 0.124 0.000 0.646 103 V HN 0.257 nan 8.190 nan 0.000 0.447 104 K N -0.972 119.457 120.400 0.049 0.000 2.362 104 K HA -0.167 4.062 4.320 -0.152 0.000 0.200 104 K C 2.103 178.703 176.600 -0.001 0.000 1.046 104 K CA 1.043 57.344 56.287 0.024 0.000 0.952 104 K CB -0.257 32.264 32.500 0.036 0.000 0.753 104 K HN 0.631 nan 8.250 nan 0.000 0.466 105 H N -0.670 118.333 119.070 -0.112 0.000 2.465 105 H HA 0.017 4.481 4.556 -0.153 0.000 0.289 105 H C 1.168 176.296 175.328 -0.332 0.000 1.022 105 H CA 1.040 56.944 56.048 -0.241 0.000 1.340 105 H CB 0.327 29.891 29.762 -0.330 0.000 1.437 105 H HN 0.084 nan 8.280 nan 0.000 0.539 106 F N -0.125 119.716 119.950 -0.182 0.000 2.559 106 F HA 0.167 4.605 4.527 -0.149 0.000 0.286 106 F C 1.334 176.986 175.800 -0.247 0.000 1.108 106 F CA 0.253 58.091 58.000 -0.269 0.000 1.436 106 F CB 0.458 39.199 39.000 -0.432 0.000 1.130 106 F HN 0.064 nan 8.300 nan 0.000 0.584 107 C N 2.971 122.228 119.300 -0.072 0.000 3.075 107 C HA 0.382 4.751 4.460 -0.152 0.000 0.262 107 C C -2.160 172.807 174.990 -0.040 0.000 1.371 107 C CA -1.788 57.200 59.018 -0.048 0.000 1.594 107 C CB -1.085 26.626 27.740 -0.049 0.000 1.849 107 C HN 0.003 nan 8.230 nan 0.000 0.475 108 P HA 0.116 nan 4.420 nan 0.000 0.269 108 P C 0.259 177.548 177.300 -0.019 0.000 1.215 108 P CA 0.789 63.866 63.100 -0.039 0.000 0.780 108 P CB 0.468 32.133 31.700 -0.058 0.000 0.898 109 N N -2.145 116.551 118.700 -0.006 0.000 2.713 109 N HA -0.126 4.523 4.740 -0.152 0.000 0.251 109 N C -0.476 175.037 175.510 0.005 0.000 1.117 109 N CA 0.695 53.747 53.050 0.004 0.000 0.770 109 N CB -2.051 36.435 38.487 -0.001 0.000 1.137 109 N HN 0.229 nan 8.380 nan 0.000 0.566 110 V N 2.404 122.321 119.914 0.004 0.000 2.432 110 V HA 0.285 4.313 4.120 -0.152 0.000 0.275 110 V C -1.412 174.689 176.094 0.011 0.000 1.043 110 V CA -1.235 61.065 62.300 -0.000 0.000 0.925 110 V CB 1.318 33.140 31.823 -0.003 0.000 0.985 110 V HN -0.003 nan 8.190 nan 0.000 0.466 111 P HA 0.200 nan 4.420 nan 0.000 0.267 111 P C -0.801 176.508 177.300 0.014 0.000 1.201 111 P CA 0.179 63.282 63.100 0.005 0.000 0.775 111 P CB 0.909 32.535 31.700 -0.124 0.000 0.854 112 I N 2.032 122.644 120.570 0.070 0.000 2.499 112 I HA 0.270 4.349 4.170 -0.152 0.000 0.288 112 I C -0.263 175.913 176.117 0.099 0.000 1.048 112 I CA -0.813 60.529 61.300 0.071 0.000 1.062 112 I CB 1.777 39.833 38.000 0.093 0.000 1.238 112 I HN 0.110 nan 8.210 nan 0.000 0.426 113 I N 6.620 127.217 120.570 0.045 0.000 2.354 113 I HA 0.307 4.385 4.170 -0.152 0.000 0.292 113 I C -0.511 175.628 176.117 0.038 0.000 0.989 113 I CA -0.414 60.914 61.300 0.048 0.000 1.188 113 I CB 1.520 39.498 38.000 -0.036 0.000 1.342 113 I HN 0.341 nan 8.210 nan 0.000 0.457 114 L N 8.465 129.755 121.223 0.112 0.000 2.265 114 L HA 0.558 4.807 4.340 -0.152 0.000 0.288 114 L C -0.737 176.158 176.870 0.042 0.000 1.058 114 L CA 0.012 54.958 54.840 0.177 0.000 0.809 114 L CB 0.796 43.071 42.059 0.360 0.000 1.179 114 L HN 0.340 nan 8.230 nan 0.000 0.429 115 V N 4.490 124.361 119.914 -0.072 0.000 2.448 115 V HA 0.597 4.626 4.120 -0.152 0.000 0.295 115 V C 0.578 176.349 176.094 -0.538 0.000 1.025 115 V CA -0.571 61.541 62.300 -0.313 0.000 0.859 115 V CB 1.405 33.045 31.823 -0.305 0.000 0.988 115 V HN 0.860 nan 8.190 nan 0.000 0.431 116 G N 3.497 111.903 108.800 -0.657 0.000 2.350 116 G HA2 0.358 4.226 3.960 -0.152 0.000 0.306 116 G HA3 0.358 4.226 3.960 -0.152 0.000 0.306 116 G C -0.202 174.374 174.900 -0.541 0.000 1.094 116 G CA -0.424 44.085 45.100 -0.985 0.000 0.953 116 G HN 0.583 nan 8.290 nan 0.000 0.420 117 N N 1.225 119.625 118.700 -0.499 0.000 2.445 117 N HA 0.237 4.886 4.740 -0.152 0.000 0.264 117 N C 0.321 175.740 175.510 -0.151 0.000 1.227 117 N CA -0.153 52.750 53.050 -0.246 0.000 0.963 117 N CB 0.756 39.138 38.487 -0.175 0.000 1.188 117 N HN 0.571 nan 8.380 nan 0.000 0.491 118 K N -0.446 119.905 120.400 -0.082 0.000 3.239 118 K HA -0.203 4.025 4.320 -0.152 0.000 0.270 118 K C 0.528 177.105 176.600 -0.039 0.000 1.049 118 K CA 0.349 56.611 56.287 -0.043 0.000 0.769 118 K CB -0.832 31.655 32.500 -0.023 0.000 1.305 118 K HN 0.563 nan 8.250 nan 0.000 0.469 119 K N 1.508 121.880 120.400 -0.047 0.000 2.283 119 K HA -0.140 4.088 4.320 -0.152 0.000 0.202 119 K C 1.468 178.058 176.600 -0.016 0.000 1.048 119 K CA 1.750 58.019 56.287 -0.029 0.000 0.948 119 K CB 0.170 32.647 32.500 -0.038 0.000 0.742 119 K HN 0.446 nan 8.250 nan 0.000 0.458 120 D N 0.652 121.036 120.400 -0.027 0.000 2.310 120 D HA -0.185 4.364 4.640 -0.152 0.000 0.212 120 D C 1.466 177.758 176.300 -0.014 0.000 0.965 120 D CA 0.652 54.636 54.000 -0.027 0.000 0.879 120 D CB -0.172 40.598 40.800 -0.050 0.000 0.921 120 D HN 0.305 nan 8.370 nan 0.000 0.510 121 L N -0.108 121.113 121.223 -0.005 0.000 2.627 121 L HA 0.151 4.400 4.340 -0.152 0.000 0.233 121 L C 2.411 179.296 176.870 0.025 0.000 1.144 121 L CA -0.234 54.614 54.840 0.013 0.000 0.892 121 L CB -0.193 41.878 42.059 0.020 0.000 1.039 121 L HN -0.069 nan 8.230 nan 0.000 0.442 122 R N 1.335 121.848 120.500 0.022 0.000 2.075 122 R HA -0.082 4.166 4.340 -0.152 0.000 0.230 122 R C 0.838 177.154 176.300 0.026 0.000 1.140 122 R CA 1.514 57.632 56.100 0.030 0.000 0.928 122 R CB 0.063 30.380 30.300 0.029 0.000 0.834 122 R HN 0.207 nan 8.270 nan 0.000 0.429 123 N N 0.988 119.699 118.700 0.019 0.000 2.671 123 N HA 0.083 4.732 4.740 -0.152 0.000 0.303 123 N C -1.510 174.011 175.510 0.018 0.000 1.351 123 N CA -0.083 52.977 53.050 0.017 0.000 0.991 123 N CB 0.499 38.993 38.487 0.013 0.000 1.307 123 N HN 0.311 nan 8.380 nan 0.000 0.512 124 D N -0.212 120.203 120.400 0.025 0.000 2.225 124 D HA 0.106 4.655 4.640 -0.152 0.000 0.248 124 D C 1.043 177.370 176.300 0.046 0.000 1.096 124 D CA -0.302 53.719 54.000 0.034 0.000 0.863 124 D CB 1.365 42.190 40.800 0.041 0.000 1.156 124 D HN -0.073 nan 8.370 nan 0.000 0.450 125 E N 2.402 122.633 120.200 0.051 0.000 2.047 125 E HA -0.231 4.028 4.350 -0.152 0.000 0.191 125 E C 1.331 177.968 176.600 0.061 0.000 0.987 125 E CA 1.033 57.461 56.400 0.047 0.000 0.799 125 E CB -0.099 29.627 29.700 0.042 0.000 0.752 125 E HN 0.747 nan 8.360 nan 0.000 0.449 126 H N -0.177 118.894 119.070 0.001 0.000 2.321 126 H HA -0.059 4.406 4.556 -0.151 0.000 0.300 126 H C 1.925 177.256 175.328 0.005 0.000 1.087 126 H CA 2.706 58.755 56.048 0.002 0.000 1.319 126 H CB -0.022 29.740 29.762 0.001 0.000 1.379 126 H HN 0.053 nan 8.280 nan 0.000 0.501 127 T N 0.126 114.757 114.554 0.129 0.000 2.821 127 T HA -0.081 4.178 4.350 -0.152 0.000 0.267 127 T C 2.023 176.722 174.700 -0.002 0.000 1.046 127 T CA 1.324 63.473 62.100 0.081 0.000 1.139 127 T CB -0.139 68.792 68.868 0.105 0.000 0.871 127 T HN 0.323 nan 8.240 nan 0.000 0.454 128 R N 0.528 121.028 120.500 0.000 0.000 2.120 128 R HA 0.070 4.318 4.340 -0.152 0.000 0.234 128 R C 2.750 179.028 176.300 -0.036 0.000 1.123 128 R CA 0.849 56.944 56.100 -0.008 0.000 0.975 128 R CB -0.159 30.142 30.300 0.002 0.000 0.866 128 R HN 0.230 nan 8.270 nan 0.000 0.446 129 R N 0.939 121.395 120.500 -0.072 0.000 2.066 129 R HA -0.116 4.132 4.340 -0.152 0.000 0.232 129 R C 1.559 177.787 176.300 -0.119 0.000 1.131 129 R CA 1.310 57.351 56.100 -0.098 0.000 0.955 129 R CB 0.039 30.261 30.300 -0.130 0.000 0.851 129 R HN 0.157 nan 8.270 nan 0.000 0.432 130 E N 0.727 120.818 120.200 -0.182 0.000 2.204 130 E HA -0.173 4.086 4.350 -0.152 0.000 0.195 130 E C 1.993 178.559 176.600 -0.056 0.000 0.990 130 E CA 0.832 57.147 56.400 -0.142 0.000 0.821 130 E CB -0.052 29.553 29.700 -0.158 0.000 0.750 130 E HN 0.403 nan 8.360 nan 0.000 0.477 131 L N 0.048 121.249 121.223 -0.037 0.000 2.418 131 L HA 0.008 4.257 4.340 -0.152 0.000 0.218 131 L C 2.345 179.208 176.870 -0.011 0.000 1.125 131 L CA 0.385 55.219 54.840 -0.010 0.000 0.835 131 L CB -0.209 41.854 42.059 0.006 0.000 0.953 131 L HN 0.025 nan 8.230 nan 0.000 0.454 132 A N 0.349 123.156 122.820 -0.022 0.000 1.877 132 A HA -0.245 3.983 4.320 -0.152 0.000 0.216 132 A C 2.196 179.771 177.584 -0.015 0.000 1.186 132 A CA 1.682 53.709 52.037 -0.018 0.000 0.620 132 A CB -0.291 18.695 19.000 -0.023 0.000 0.822 132 A HN 0.198 nan 8.150 nan 0.000 0.443 133 K N -1.366 119.023 120.400 -0.019 0.000 2.218 133 K HA -0.054 4.174 4.320 -0.152 0.000 0.205 133 K C 0.972 177.569 176.600 -0.005 0.000 1.046 133 K CA 1.467 57.746 56.287 -0.013 0.000 0.933 133 K CB -0.185 32.305 32.500 -0.017 0.000 0.728 133 K HN 0.439 nan 8.250 nan 0.000 0.454 134 M N 0.620 120.218 119.600 -0.002 0.000 2.673 134 M HA 0.093 4.482 4.480 -0.152 0.000 0.334 134 M C -0.555 175.747 176.300 0.002 0.000 1.211 134 M CA -0.160 55.142 55.300 0.003 0.000 0.962 134 M CB 0.463 33.068 32.600 0.008 0.000 1.343 134 M HN 0.041 nan 8.290 nan 0.000 0.511 135 K N -1.895 118.505 120.400 -0.001 0.000 2.960 135 K HA -0.270 3.958 4.320 -0.152 0.000 0.259 135 K C -0.761 175.839 176.600 0.001 0.000 1.025 135 K CA 1.227 57.513 56.287 -0.001 0.000 0.756 135 K CB -2.787 29.712 32.500 -0.001 0.000 1.221 135 K HN 0.530 nan 8.250 nan 0.000 0.483 136 Q N -0.037 119.765 119.800 0.004 0.000 2.215 136 Q HA 0.456 4.705 4.340 -0.152 0.000 0.256 136 Q C -0.856 175.151 176.000 0.010 0.000 0.972 136 Q CA -0.903 54.906 55.803 0.009 0.000 0.889 136 Q CB 1.635 30.382 28.738 0.015 0.000 1.281 136 Q HN 0.371 nan 8.270 nan 0.000 0.456 137 E N 1.934 122.143 120.200 0.014 0.000 2.199 137 E HA 0.353 4.612 4.350 -0.152 0.000 0.269 137 E C -2.385 174.234 176.600 0.032 0.000 0.899 137 E CA -2.479 53.932 56.400 0.018 0.000 0.772 137 E CB 1.126 30.834 29.700 0.014 0.000 1.155 137 E HN 0.289 nan 8.360 nan 0.000 0.408 138 P HA -0.088 nan 4.420 nan 0.000 0.265 138 P C -0.196 177.146 177.300 0.071 0.000 1.187 138 P CA -0.039 63.097 63.100 0.060 0.000 0.766 138 P CB 0.413 32.146 31.700 0.055 0.000 0.820 139 V N 3.906 123.885 119.914 0.108 0.000 2.814 139 V HA -0.087 3.941 4.120 -0.152 0.000 0.307 139 V C 1.244 177.408 176.094 0.116 0.000 1.089 139 V CA 0.702 63.077 62.300 0.125 0.000 1.212 139 V CB -0.512 31.457 31.823 0.244 0.000 0.912 139 V HN 0.505 nan 8.190 nan 0.000 0.497 140 K N 5.313 125.762 120.400 0.082 0.000 2.123 140 K HA 0.366 4.595 4.320 -0.152 0.000 0.248 140 K C -1.812 174.837 176.600 0.083 0.000 0.969 140 K CA -1.699 54.629 56.287 0.069 0.000 0.882 140 K CB 1.357 33.876 32.500 0.031 0.000 1.080 140 K HN 0.267 nan 8.250 nan 0.000 0.441 141 P HA -0.148 nan 4.420 nan 0.000 0.217 141 P C 0.255 177.540 177.300 -0.025 0.000 1.150 141 P CA 1.293 64.459 63.100 0.110 0.000 0.832 141 P CB 0.314 32.086 31.700 0.120 0.000 0.787 142 E N -0.092 120.089 120.200 -0.031 0.000 2.077 142 E HA -0.189 4.070 4.350 -0.152 0.000 0.193 142 E C 2.020 178.549 176.600 -0.119 0.000 0.989 142 E CA 1.004 57.361 56.400 -0.072 0.000 0.800 142 E CB -0.864 28.812 29.700 -0.039 0.000 0.746 142 E HN 0.375 nan 8.360 nan 0.000 0.452 143 E N 0.161 120.308 120.200 -0.088 0.000 2.118 143 E HA -0.162 4.097 4.350 -0.152 0.000 0.195 143 E C 2.085 178.574 176.600 -0.184 0.000 0.992 143 E CA 1.124 57.461 56.400 -0.106 0.000 0.804 143 E CB -0.251 29.413 29.700 -0.060 0.000 0.741 143 E HN 0.353 nan 8.360 nan 0.000 0.458 144 G N 0.504 109.164 108.800 -0.233 0.000 2.434 144 G HA2 -0.274 3.594 3.960 -0.152 0.000 0.214 144 G HA3 -0.274 3.594 3.960 -0.152 0.000 0.214 144 G C 1.569 175.951 174.900 -0.864 0.000 1.202 144 G CA 0.678 45.484 45.100 -0.490 0.000 0.788 144 G HN 0.146 nan 8.290 nan 0.000 0.539 145 R N 0.319 120.265 120.500 -0.925 0.000 2.127 145 R HA -0.056 4.193 4.340 -0.152 0.000 0.238 145 R C 2.180 178.328 176.300 -0.252 0.000 1.134 145 R CA 1.544 57.319 56.100 -0.541 0.000 0.975 145 R CB -0.099 30.029 30.300 -0.288 0.000 0.865 145 R HN 0.303 nan 8.270 nan 0.000 0.447 146 D N -0.041 120.232 120.400 -0.213 0.000 2.097 146 D HA -0.162 4.386 4.640 -0.152 0.000 0.197 146 D C 1.694 177.932 176.300 -0.104 0.000 0.984 146 D CA 1.077 55.001 54.000 -0.127 0.000 0.826 146 D CB -0.172 40.564 40.800 -0.107 0.000 0.973 146 D HN 0.070 nan 8.370 nan 0.000 0.460 147 M N 1.259 120.782 119.600 -0.127 0.000 2.149 147 M HA -0.088 4.301 4.480 -0.152 0.000 0.261 147 M C 1.874 178.159 176.300 -0.026 0.000 1.064 147 M CA 1.267 56.516 55.300 -0.084 0.000 1.102 147 M CB -0.385 32.141 32.600 -0.125 0.000 1.369 147 M HN -0.012 nan 8.290 nan 0.000 0.408 148 A N -0.346 122.459 122.820 -0.025 0.000 1.933 148 A HA -0.181 4.048 4.320 -0.152 0.000 0.218 148 A C 1.930 179.529 177.584 0.025 0.000 1.175 148 A CA 2.111 54.179 52.037 0.051 0.000 0.628 148 A CB -1.145 17.919 19.000 0.106 0.000 0.814 148 A HN 0.757 nan 8.150 nan 0.000 0.444 149 N N -1.054 117.636 118.700 -0.016 0.000 2.142 149 N HA -0.123 4.526 4.740 -0.152 0.000 0.186 149 N C 2.054 177.561 175.510 -0.005 0.000 1.023 149 N CA 0.913 53.955 53.050 -0.014 0.000 0.852 149 N CB -0.170 38.298 38.487 -0.032 0.000 0.998 149 N HN 0.437 nan 8.380 nan 0.000 0.424 150 R N 1.591 122.085 120.500 -0.011 0.000 2.091 150 R HA -0.107 4.142 4.340 -0.152 0.000 0.238 150 R C 2.039 178.346 176.300 0.012 0.000 1.136 150 R CA 1.296 57.393 56.100 -0.005 0.000 0.959 150 R CB -0.269 30.023 30.300 -0.013 0.000 0.856 150 R HN 0.396 nan 8.270 nan 0.000 0.437 151 I N -3.208 117.379 120.570 0.028 0.000 3.684 151 I HA 0.289 4.368 4.170 -0.152 0.000 0.304 151 I C 0.760 176.908 176.117 0.051 0.000 1.278 151 I CA 0.710 62.038 61.300 0.046 0.000 1.272 151 I CB 0.342 38.383 38.000 0.070 0.000 1.029 151 I HN 0.247 nan 8.210 nan 0.000 0.458 152 G N 1.769 110.595 108.800 0.043 0.000 2.212 152 G HA2 -0.159 3.709 3.960 -0.152 0.000 0.255 152 G HA3 -0.159 3.709 3.960 -0.152 0.000 0.255 152 G C 0.282 175.225 174.900 0.071 0.000 1.062 152 G CA -0.005 45.123 45.100 0.046 0.000 0.815 152 G HN 0.940 nan 8.290 nan 0.000 0.497 153 A N -0.685 122.185 122.820 0.084 0.000 2.407 153 A HA 0.681 4.909 4.320 -0.152 0.000 0.248 153 A C 0.990 178.656 177.584 0.138 0.000 1.082 153 A CA 0.567 52.680 52.037 0.126 0.000 0.785 153 A CB 0.370 19.453 19.000 0.139 0.000 1.020 153 A HN 1.192 nan 8.150 nan 0.000 0.489 154 F N 1.976 121.945 119.950 0.032 0.000 2.202 154 F HA 0.189 4.625 4.527 -0.152 0.000 0.301 154 F C 1.161 176.979 175.800 0.030 0.000 1.082 154 F CA 1.919 59.933 58.000 0.023 0.000 1.313 154 F CB 0.095 39.102 39.000 0.011 0.000 1.024 154 F HN 0.764 nan 8.300 nan 0.000 0.495 155 G N -2.221 106.683 108.800 0.174 0.000 2.495 155 G HA2 0.352 4.220 3.960 -0.152 0.000 0.294 155 G HA3 0.352 4.220 3.960 -0.152 0.000 0.294 155 G C -2.481 172.531 174.900 0.187 0.000 1.397 155 G CA -0.563 44.601 45.100 0.108 0.000 0.790 155 G HN 0.036 nan 8.290 nan 0.000 0.486 156 Y N 0.136 120.453 120.300 0.028 0.000 2.406 156 Y HA 0.830 5.291 4.550 -0.149 0.000 0.340 156 Y C -0.727 175.181 175.900 0.013 0.000 0.975 156 Y CA -1.251 56.870 58.100 0.035 0.000 1.056 156 Y CB 2.340 40.826 38.460 0.044 0.000 1.210 156 Y HN 0.691 nan 8.280 nan 0.000 0.448 157 M N 4.383 123.559 119.600 -0.706 0.000 2.501 157 M HA 0.462 4.851 4.480 -0.152 0.000 0.293 157 M C -1.720 174.146 176.300 -0.722 0.000 1.192 157 M CA -0.339 54.618 55.300 -0.571 0.000 0.886 157 M CB 2.337 34.757 32.600 -0.300 0.000 1.710 157 M HN 0.721 nan 8.290 nan 0.000 0.457 158 E N 1.777 121.705 120.200 -0.454 0.000 2.212 158 E HA 0.760 5.019 4.350 -0.152 0.000 0.268 158 E C -1.511 174.972 176.600 -0.195 0.000 0.902 158 E CA -0.718 55.494 56.400 -0.313 0.000 0.779 158 E CB 1.694 31.298 29.700 -0.160 0.000 1.172 158 E HN 0.878 nan 8.360 nan 0.000 0.409 159 C N -0.128 119.070 119.300 -0.170 0.000 3.170 159 C HA 0.706 5.075 4.460 -0.152 0.000 0.319 159 C C -0.466 174.478 174.990 -0.078 0.000 1.260 159 C CA -0.991 57.963 59.018 -0.107 0.000 1.374 159 C CB 1.225 28.903 27.740 -0.104 0.000 1.739 159 C HN 0.580 nan 8.230 nan 0.000 0.479 160 S N 0.752 116.426 115.700 -0.044 0.000 2.520 160 S HA 0.605 4.983 4.470 -0.152 0.000 0.324 160 S C 0.941 175.538 174.600 -0.006 0.000 1.069 160 S CA 0.283 58.462 58.200 -0.034 0.000 1.121 160 S CB 0.811 63.987 63.200 -0.041 0.000 0.971 160 S HN 1.667 nan 8.310 nan 0.000 0.463 161 A N 5.152 127.990 122.820 0.030 0.000 1.969 161 A HA -0.023 4.205 4.320 -0.152 0.000 0.218 161 A C 2.054 179.688 177.584 0.083 0.000 1.169 161 A CA 1.330 53.437 52.037 0.117 0.000 0.635 161 A CB -0.328 18.798 19.000 0.210 0.000 0.810 161 A HN 0.782 nan 8.150 nan 0.000 0.445 162 K N -0.597 119.738 120.400 -0.108 0.000 2.062 162 K HA -0.115 4.114 4.320 -0.152 0.000 0.205 162 K C 2.035 178.499 176.600 -0.226 0.000 1.051 162 K CA 1.784 57.826 56.287 -0.409 0.000 0.941 162 K CB -0.148 32.044 32.500 -0.512 0.000 0.719 162 K HN 0.632 nan 8.250 nan 0.000 0.440 163 T N -2.205 112.276 114.554 -0.122 0.000 3.065 163 T HA 0.081 4.339 4.350 -0.152 0.000 0.252 163 T C 0.396 175.076 174.700 -0.033 0.000 1.099 163 T CA 0.125 62.178 62.100 -0.078 0.000 1.063 163 T CB 0.024 68.855 68.868 -0.062 0.000 0.948 163 T HN 0.269 nan 8.240 nan 0.000 0.506 164 K N 1.111 121.506 120.400 -0.008 0.000 3.239 164 K HA -0.146 4.082 4.320 -0.152 0.000 0.270 164 K C -1.295 175.316 176.600 0.019 0.000 1.083 164 K CA 0.553 56.856 56.287 0.026 0.000 0.782 164 K CB -1.436 31.084 32.500 0.033 0.000 1.290 164 K HN 0.566 nan 8.250 nan 0.000 0.474 165 D N 0.168 120.570 120.400 0.004 0.000 2.414 165 D HA 0.361 4.910 4.640 -0.152 0.000 0.232 165 D C 1.017 177.312 176.300 -0.009 0.000 1.070 165 D CA 0.985 54.983 54.000 -0.004 0.000 0.839 165 D CB 1.008 41.799 40.800 -0.016 0.000 1.079 165 D HN 0.516 nan 8.370 nan 0.000 0.521 166 G N 2.813 111.612 108.800 -0.003 0.000 2.189 166 G HA2 -0.345 3.523 3.960 -0.152 0.000 0.267 166 G HA3 -0.345 3.523 3.960 -0.152 0.000 0.267 166 G C 1.307 176.198 174.900 -0.016 0.000 0.975 166 G CA 0.498 45.588 45.100 -0.017 0.000 0.644 166 G HN 0.499 nan 8.290 nan 0.000 0.537 167 V N 1.361 121.290 119.914 0.024 0.000 2.332 167 V HA -0.270 3.759 4.120 -0.152 0.000 0.248 167 V C 2.914 179.072 176.094 0.107 0.000 1.055 167 V CA 3.093 65.436 62.300 0.072 0.000 1.038 167 V CB -0.551 31.353 31.823 0.135 0.000 0.651 167 V HN 0.820 nan 8.190 nan 0.000 0.450 168 R N 0.888 121.459 120.500 0.118 0.000 2.189 168 R HA -0.097 4.152 4.340 -0.152 0.000 0.218 168 R C 1.780 178.107 176.300 0.045 0.000 1.074 168 R CA 1.547 57.726 56.100 0.132 0.000 0.991 168 R CB -0.559 29.850 30.300 0.182 0.000 0.883 168 R HN 0.415 nan 8.270 nan 0.000 0.457 169 E N 0.542 120.745 120.200 0.004 0.000 2.110 169 E HA -0.080 4.178 4.350 -0.152 0.000 0.193 169 E C 1.857 178.397 176.600 -0.100 0.000 0.988 169 E CA 1.402 57.783 56.400 -0.031 0.000 0.804 169 E CB -0.059 29.618 29.700 -0.037 0.000 0.745 169 E HN 0.158 nan 8.360 nan 0.000 0.458 170 V N 0.057 119.864 119.914 -0.178 0.000 2.295 170 V HA -0.245 3.783 4.120 -0.152 0.000 0.246 170 V C 1.713 177.504 176.094 -0.505 0.000 1.049 170 V CA 1.752 63.826 62.300 -0.376 0.000 1.024 170 V CB -0.451 31.063 31.823 -0.515 0.000 0.648 170 V HN 0.256 nan 8.190 nan 0.000 0.447 171 F N -0.042 119.693 119.950 -0.359 0.000 2.367 171 F HA 0.005 4.445 4.527 -0.144 0.000 0.298 171 F C 2.362 178.029 175.800 -0.223 0.000 1.094 171 F CA 0.877 58.617 58.000 -0.433 0.000 1.409 171 F CB -0.307 38.061 39.000 -1.054 0.000 1.064 171 F HN 0.156 nan 8.300 nan 0.000 0.528 172 E N 0.200 120.396 120.200 -0.007 0.000 2.058 172 E HA -0.297 3.962 4.350 -0.152 0.000 0.194 172 E C 2.186 178.786 176.600 0.000 0.000 0.997 172 E CA 1.658 58.071 56.400 0.021 0.000 0.801 172 E CB -0.274 29.444 29.700 0.030 0.000 0.746 172 E HN 0.405 nan 8.360 nan 0.000 0.450 173 M N 0.509 120.091 119.600 -0.030 0.000 2.086 173 M HA -0.167 4.222 4.480 -0.152 0.000 0.261 173 M C 2.276 178.534 176.300 -0.070 0.000 1.067 173 M CA 1.713 57.018 55.300 0.008 0.000 1.116 173 M CB -0.047 32.563 32.600 0.017 0.000 1.348 173 M HN 0.125 nan 8.290 nan 0.000 0.407 174 A N -0.440 122.295 122.820 -0.142 0.000 1.883 174 A HA -0.178 4.051 4.320 -0.152 0.000 0.217 174 A C 2.080 179.584 177.584 -0.133 0.000 1.186 174 A CA 2.419 54.355 52.037 -0.167 0.000 0.624 174 A CB -1.337 17.541 19.000 -0.203 0.000 0.822 174 A HN 0.585 nan 8.150 nan 0.000 0.444 175 T N -0.574 113.946 114.554 -0.058 0.000 2.812 175 T HA -0.096 4.163 4.350 -0.152 0.000 0.264 175 T C 2.042 176.703 174.700 -0.065 0.000 1.042 175 T CA 1.229 63.315 62.100 -0.024 0.000 1.140 175 T CB -0.243 68.649 68.868 0.039 0.000 0.870 175 T HN 0.468 nan 8.240 nan 0.000 0.445 176 R N 1.028 121.492 120.500 -0.060 0.000 2.103 176 R HA -0.109 4.140 4.340 -0.152 0.000 0.242 176 R C 2.792 178.951 176.300 -0.236 0.000 1.142 176 R CA 1.534 57.599 56.100 -0.059 0.000 0.960 176 R CB -0.568 29.763 30.300 0.052 0.000 0.858 176 R HN 0.398 nan 8.270 nan 0.000 0.439 177 A N 0.937 123.444 122.820 -0.522 0.000 1.902 177 A HA -0.090 4.138 4.320 -0.152 0.000 0.217 177 A C 2.347 179.681 177.584 -0.418 0.000 1.181 177 A CA 1.666 53.150 52.037 -0.922 0.000 0.623 177 A CB -0.554 17.789 19.000 -1.096 0.000 0.818 177 A HN 0.419 nan 8.150 nan 0.000 0.443 178 A N -0.983 121.689 122.820 -0.247 0.000 1.930 178 A HA 0.071 4.300 4.320 -0.152 0.000 0.217 178 A C 1.998 179.532 177.584 -0.084 0.000 1.175 178 A CA 1.532 53.491 52.037 -0.130 0.000 0.627 178 A CB -0.443 18.515 19.000 -0.070 0.000 0.815 178 A HN 0.383 nan 8.150 nan 0.000 0.443 179 L N 0.079 121.258 121.223 -0.074 0.000 2.093 179 L HA -0.075 4.173 4.340 -0.152 0.000 0.208 179 L C 1.662 178.513 176.870 -0.030 0.000 1.085 179 L CA 1.340 56.160 54.840 -0.034 0.000 0.755 179 L CB -0.861 41.188 42.059 -0.015 0.000 0.904 179 L HN 0.694 nan 8.230 nan 0.000 0.435 180 Q N 0.736 120.506 119.800 -0.050 0.000 2.339 180 Q HA 0.138 4.387 4.340 -0.152 0.000 0.308 180 Q C 0.117 176.114 176.000 -0.005 0.000 1.097 180 Q CA 0.217 56.012 55.803 -0.013 0.000 1.007 180 Q CB 0.491 29.227 28.738 -0.003 0.000 1.051 180 Q HN 0.349 nan 8.270 nan 0.000 0.381 181 A N 0.000 122.827 122.820 0.012 0.000 2.254 181 A HA 0.000 4.229 4.320 -0.152 0.000 0.244 181 A CA 0.000 52.045 52.037 0.013 0.000 0.836 181 A CB 0.000 19.008 19.000 0.014 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486