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 1qu4_1_A DATA FIRST_RESID 35 DATA SEQUENCE DEGDPFFVAD LGDIVRKHET WKKCLPRVTP FYAVKCNDDW RVLGTLAALG DATA SEQUENCE TGFDCASNTE IQRVRGIGVP PEKIIYANPC KQISHIRYAR DSGVDVMTFD DATA SEQUENCE CVDELEKVAK THPKAKMVLR ISTXXXXXXX XLSVKFGAKV EDCRFILEQA DATA SEQUENCE KKLNIDVTGV SFHVGSGSTD ASTFAQAISD SRFVFDMGTE LGFNMHILDI DATA SEQUENCE GGGFPGTRDA PLKFEEIAGV INNALEKHFP PDLKLTIVAE PGRYYVASAF DATA SEQUENCE TLAVNVIAKK VTPXXXXXXX XXXXXXAQSF MYYVNDGVYG SFNCILYDHA DATA SEQUENCE VVRPLPQREP IPNEKLYPSS VWGPTCDGLD QIVERYYLPE MQVGEWLLFE DATA SEQUENCE DMGAYTVVGT SSFNGFQSPT IYYVVSG 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 35 D HA 0.000 nan 4.640 nan 0.000 0.175 35 D C 0.000 176.348 176.300 0.080 0.000 2.045 35 D CA 0.000 54.037 54.000 0.062 0.000 0.868 35 D CB 0.000 40.827 40.800 0.044 0.000 0.688 36 E N 0.192 120.435 120.200 0.072 0.000 2.273 36 E HA -0.130 4.231 4.350 0.019 0.000 0.177 36 E C -0.029 176.651 176.600 0.134 0.000 1.511 36 E CA 0.800 57.253 56.400 0.088 0.000 0.675 36 E CB -1.308 28.446 29.700 0.090 0.000 1.094 36 E HN 0.484 nan 8.360 nan 0.000 0.348 37 G N 3.094 111.967 108.800 0.121 0.000 2.662 37 G HA2 -0.049 3.922 3.960 0.019 0.000 0.285 37 G HA3 -0.049 3.922 3.960 0.019 0.000 0.285 37 G C -0.072 174.965 174.900 0.229 0.000 0.672 37 G CA -0.083 45.137 45.100 0.200 0.000 2.098 37 G HN 0.340 nan 8.290 nan 0.000 0.538 38 D N 1.537 122.147 120.400 0.350 0.000 2.357 38 D HA 0.253 4.904 4.640 0.019 0.000 0.242 38 D C -1.693 174.923 176.300 0.527 0.000 1.153 38 D CA -1.120 53.079 54.000 0.331 0.000 0.918 38 D CB 1.196 42.160 40.800 0.274 0.000 1.181 38 D HN 0.181 nan 8.370 nan 0.000 0.435 39 P HA 0.315 nan 4.420 nan 0.000 0.276 39 P C -0.833 176.680 177.300 0.355 0.000 1.244 39 P CA -0.396 62.901 63.100 0.329 0.000 0.801 39 P CB 0.526 32.303 31.700 0.129 0.000 1.006 40 F N -1.609 118.405 119.950 0.108 0.000 2.693 40 F HA 0.613 5.151 4.527 0.018 0.000 0.309 40 F C -1.799 173.977 175.800 -0.039 0.000 1.129 40 F CA -1.431 56.616 58.000 0.077 0.000 0.948 40 F CB 0.734 39.891 39.000 0.262 0.000 1.315 40 F HN 0.012 nan 8.300 nan 0.000 0.447 41 F N 1.866 121.919 119.950 0.172 0.000 2.421 41 F HA 0.642 5.180 4.527 0.018 0.000 0.337 41 F C -0.089 175.803 175.800 0.152 0.000 1.105 41 F CA -1.092 56.951 58.000 0.071 0.000 1.049 41 F CB 1.973 41.050 39.000 0.129 0.000 1.139 41 F HN 0.345 nan 8.300 nan 0.000 0.479 42 V N 3.663 123.733 119.914 0.259 0.000 2.406 42 V HA 0.571 4.702 4.120 0.019 0.000 0.272 42 V C 0.036 176.059 176.094 -0.119 0.000 1.043 42 V CA -0.729 61.650 62.300 0.132 0.000 0.915 42 V CB 1.028 32.935 31.823 0.141 0.000 0.988 42 V HN 0.825 nan 8.190 nan 0.000 0.466 43 A N 3.558 126.143 122.820 -0.391 0.000 2.260 43 A HA 0.583 4.914 4.320 0.019 0.000 0.314 43 A C -0.325 177.112 177.584 -0.247 0.000 1.257 43 A CA -0.466 51.150 52.037 -0.702 0.000 0.871 43 A CB 0.634 18.879 19.000 -1.258 0.000 1.166 43 A HN 0.792 nan 8.150 nan 0.000 0.522 44 D N 3.264 123.575 120.400 -0.148 0.000 2.467 44 D HA 0.319 4.970 4.640 0.019 0.000 0.220 44 D C 0.911 177.207 176.300 -0.007 0.000 1.103 44 D CA -0.335 53.643 54.000 -0.036 0.000 0.886 44 D CB 0.228 41.023 40.800 -0.008 0.000 1.025 44 D HN 0.421 nan 8.370 nan 0.000 0.514 45 L N 2.589 123.818 121.223 0.010 0.000 2.187 45 L HA -0.027 4.324 4.340 0.019 0.000 0.213 45 L C 2.361 179.236 176.870 0.008 0.000 1.100 45 L CA 1.225 56.071 54.840 0.009 0.000 0.765 45 L CB -0.237 41.817 42.059 -0.007 0.000 0.904 45 L HN 0.478 nan 8.230 nan 0.000 0.437 46 G N -0.425 108.383 108.800 0.012 0.000 2.422 46 G HA2 -0.283 3.688 3.960 0.019 0.000 0.218 46 G HA3 -0.283 3.688 3.960 0.019 0.000 0.218 46 G C 1.195 176.111 174.900 0.025 0.000 1.140 46 G CA 0.780 45.891 45.100 0.018 0.000 0.775 46 G HN 0.323 nan 8.290 nan 0.000 0.545 47 D N 0.701 121.114 120.400 0.022 0.000 2.149 47 D HA -0.106 4.545 4.640 0.019 0.000 0.198 47 D C 2.497 178.813 176.300 0.027 0.000 0.990 47 D CA 0.651 54.663 54.000 0.021 0.000 0.839 47 D CB -0.181 40.632 40.800 0.021 0.000 0.948 47 D HN 0.399 nan 8.370 nan 0.000 0.460 48 I N -0.478 120.115 120.570 0.038 0.000 2.179 48 I HA -0.253 3.928 4.170 0.019 0.000 0.242 48 I C 2.391 178.568 176.117 0.101 0.000 1.088 48 I CA 0.610 61.947 61.300 0.062 0.000 1.357 48 I CB -0.377 37.629 38.000 0.009 0.000 1.051 48 I HN -0.024 nan 8.210 nan 0.000 0.409 49 V N 1.122 121.077 119.914 0.069 0.000 2.261 49 V HA -0.268 3.863 4.120 0.019 0.000 0.246 49 V C 2.590 178.768 176.094 0.140 0.000 1.047 49 V CA 1.830 64.193 62.300 0.105 0.000 1.015 49 V CB -0.869 30.994 31.823 0.065 0.000 0.642 49 V HN 0.375 nan 8.190 nan 0.000 0.446 50 R N 0.258 120.811 120.500 0.089 0.000 2.134 50 R HA -0.229 4.122 4.340 0.019 0.000 0.248 50 R C 2.388 178.744 176.300 0.093 0.000 1.143 50 R CA 1.644 57.790 56.100 0.076 0.000 0.957 50 R CB -0.555 29.770 30.300 0.040 0.000 0.867 50 R HN 0.448 nan 8.270 nan 0.000 0.441 51 K N -0.131 120.309 120.400 0.067 0.000 2.026 51 K HA -0.185 4.146 4.320 0.019 0.000 0.208 51 K C 2.029 178.785 176.600 0.262 0.000 1.048 51 K CA 1.459 57.742 56.287 -0.007 0.000 0.929 51 K CB -0.538 31.802 32.500 -0.266 0.000 0.713 51 K HN 0.297 nan 8.250 nan 0.000 0.439 52 H N 1.763 121.001 119.070 0.279 0.000 2.319 52 H HA -0.094 4.473 4.556 0.019 0.000 0.299 52 H C 1.901 177.386 175.328 0.262 0.000 1.092 52 H CA 1.724 57.987 56.048 0.358 0.000 1.302 52 H CB 0.117 30.030 29.762 0.252 0.000 1.373 52 H HN 0.150 nan 8.280 nan 0.000 0.497 53 E N -0.488 119.803 120.200 0.151 0.000 2.070 53 E HA -0.166 4.195 4.350 0.019 0.000 0.197 53 E C 2.298 178.946 176.600 0.080 0.000 1.004 53 E CA 1.863 58.299 56.400 0.061 0.000 0.805 53 E CB -0.706 29.040 29.700 0.077 0.000 0.744 53 E HN 0.534 nan 8.360 nan 0.000 0.451 54 T N 1.224 115.866 114.554 0.146 0.000 2.746 54 T HA -0.153 4.209 4.350 0.019 0.000 0.267 54 T C 1.341 176.190 174.700 0.248 0.000 1.039 54 T CA 1.010 63.224 62.100 0.191 0.000 1.142 54 T CB -0.303 68.707 68.868 0.235 0.000 0.866 54 T HN 0.367 nan 8.240 nan 0.000 0.444 55 W N 2.635 123.958 121.300 0.038 0.000 2.311 55 W HA -0.208 4.463 4.660 0.019 0.000 0.326 55 W C 1.963 178.438 176.519 -0.073 0.000 1.239 55 W CA 1.531 58.833 57.345 -0.073 0.000 1.258 55 W CB -0.490 28.826 29.460 -0.239 0.000 1.165 55 W HN 0.225 nan 8.180 nan 0.000 0.466 56 K N 0.130 120.615 120.400 0.141 0.000 2.077 56 K HA -0.316 4.015 4.320 0.019 0.000 0.213 56 K C 2.113 178.688 176.600 -0.042 0.000 1.051 56 K CA 2.585 58.878 56.287 0.010 0.000 0.929 56 K CB -0.593 31.862 32.500 -0.075 0.000 0.715 56 K HN 0.180 nan 8.250 nan 0.000 0.451 57 K N 0.765 121.151 120.400 -0.023 0.000 2.103 57 K HA -0.114 4.218 4.320 0.019 0.000 0.204 57 K C 1.772 178.314 176.600 -0.097 0.000 1.052 57 K CA 1.708 57.971 56.287 -0.039 0.000 0.945 57 K CB 0.054 32.551 32.500 -0.004 0.000 0.722 57 K HN 0.219 nan 8.250 nan 0.000 0.443 58 C N 0.308 119.523 119.300 -0.142 0.000 2.735 58 C HA 0.343 4.814 4.460 0.019 0.000 0.271 58 C C 0.839 175.569 174.990 -0.432 0.000 1.281 58 C CA -0.543 58.305 59.018 -0.284 0.000 1.719 58 C CB -0.387 27.111 27.740 -0.402 0.000 2.024 58 C HN 0.356 nan 8.230 nan 0.000 0.566 59 L N 1.637 122.567 121.223 -0.488 0.000 2.574 59 L HA 0.222 4.573 4.340 0.019 0.000 0.258 59 L C -1.543 175.126 176.870 -0.335 0.000 1.520 59 L CA -0.652 53.842 54.840 -0.576 0.000 0.775 59 L CB 1.174 42.588 42.059 -1.075 0.000 1.028 59 L HN -0.008 nan 8.230 nan 0.000 0.516 60 P HA -0.089 nan 4.420 nan 0.000 0.225 60 P C 1.028 178.317 177.300 -0.019 0.000 1.156 60 P CA 0.846 63.906 63.100 -0.066 0.000 0.787 60 P CB 0.285 31.950 31.700 -0.060 0.000 0.802 61 R N -0.256 120.221 120.500 -0.039 0.000 2.323 61 R HA 0.151 4.502 4.340 0.019 0.000 0.198 61 R C 0.260 176.593 176.300 0.054 0.000 0.988 61 R CA 0.216 56.322 56.100 0.009 0.000 1.041 61 R CB 0.054 30.355 30.300 0.000 0.000 0.926 61 R HN 0.096 nan 8.270 nan 0.000 0.476 62 V N 1.237 121.199 119.914 0.081 0.000 2.378 62 V HA 0.173 4.304 4.120 0.019 0.000 0.288 62 V C -0.027 176.307 176.094 0.401 0.000 1.016 62 V CA -0.667 61.753 62.300 0.199 0.000 0.840 62 V CB 1.792 33.703 31.823 0.147 0.000 0.994 62 V HN -0.009 nan 8.190 nan 0.000 0.431 63 T N 8.405 123.156 114.554 0.329 0.000 2.728 63 T HA 0.320 4.681 4.350 0.019 0.000 0.296 63 T C -2.429 172.446 174.700 0.290 0.000 0.940 63 T CA -0.879 61.394 62.100 0.290 0.000 1.013 63 T CB 1.132 70.164 68.868 0.273 0.000 0.912 63 T HN 0.481 nan 8.240 nan 0.000 0.484 64 P HA 0.333 nan 4.420 nan 0.000 0.286 64 P C -1.017 176.210 177.300 -0.123 0.000 1.269 64 P CA -0.592 62.431 63.100 -0.128 0.000 0.787 64 P CB 0.526 31.870 31.700 -0.593 0.000 0.920 65 F N 3.176 123.049 119.950 -0.127 0.000 2.334 65 F HA 0.220 4.758 4.527 0.018 0.000 0.367 65 F C 0.867 176.579 175.800 -0.147 0.000 1.115 65 F CA -0.839 57.065 58.000 -0.159 0.000 1.116 65 F CB 0.136 39.101 39.000 -0.059 0.000 1.230 65 F HN 0.294 nan 8.300 nan 0.000 0.484 66 Y N 3.331 123.408 120.300 -0.371 0.000 2.712 66 Y HA 0.323 4.885 4.550 0.019 0.000 0.333 66 Y C 0.233 176.145 175.900 0.019 0.000 1.225 66 Y CA -1.043 56.925 58.100 -0.220 0.000 1.499 66 Y CB 0.524 38.716 38.460 -0.446 0.000 1.288 66 Y HN 0.653 nan 8.280 nan 0.000 0.575 67 A N 7.503 129.991 122.820 -0.553 0.000 2.544 67 A HA 0.309 4.641 4.320 0.019 0.000 0.301 67 A C 1.204 178.282 177.584 -0.843 0.000 1.368 67 A CA 0.153 51.919 52.037 -0.452 0.000 1.045 67 A CB -0.660 18.223 19.000 -0.195 0.000 1.129 67 A HN 1.351 nan 8.150 nan 0.000 0.540 68 V N 3.374 123.027 119.914 -0.434 0.000 2.469 68 V HA -0.302 3.830 4.120 0.019 0.000 0.251 68 V C 2.177 178.158 176.094 -0.189 0.000 1.064 68 V CA 2.590 64.760 62.300 -0.216 0.000 1.066 68 V CB -0.731 31.114 31.823 0.037 0.000 0.667 68 V HN 0.963 nan 8.190 nan 0.000 0.461 69 K N -0.361 119.950 120.400 -0.148 0.000 2.286 69 K HA -0.210 4.121 4.320 0.019 0.000 0.203 69 K C 2.177 178.689 176.600 -0.147 0.000 1.045 69 K CA 1.784 58.017 56.287 -0.090 0.000 0.935 69 K CB -1.461 31.036 32.500 -0.004 0.000 0.737 69 K HN 0.537 nan 8.250 nan 0.000 0.460 70 C N 1.065 120.176 119.300 -0.315 0.000 2.413 70 C HA -0.055 4.416 4.460 0.019 0.000 0.277 70 C C 0.512 175.222 174.990 -0.466 0.000 1.265 70 C CA 1.263 59.900 59.018 -0.635 0.000 1.752 70 C CB -1.342 26.059 27.740 -0.565 0.000 1.998 70 C HN 0.828 nan 8.230 nan 0.000 0.489 71 N N -0.944 117.630 118.700 -0.211 0.000 4.190 71 N HA 0.041 4.792 4.740 0.019 0.000 0.184 71 N C -1.141 174.358 175.510 -0.018 0.000 1.230 71 N CA 0.230 53.176 53.050 -0.172 0.000 0.927 71 N CB 0.411 38.759 38.487 -0.232 0.000 1.653 71 N HN 0.398 nan 8.380 nan 0.000 0.832 72 D N 1.919 122.255 120.400 -0.108 0.000 2.559 72 D HA 0.004 4.655 4.640 0.019 0.000 0.234 72 D C -0.282 175.881 176.300 -0.228 0.000 1.226 72 D CA -0.231 53.688 54.000 -0.135 0.000 0.830 72 D CB 0.088 40.766 40.800 -0.203 0.000 1.028 72 D HN 0.494 nan 8.370 nan 0.000 0.492 73 D N 0.530 120.861 120.400 -0.116 0.000 2.533 73 D HA -0.191 4.461 4.640 0.019 0.000 0.236 73 D C 0.692 176.984 176.300 -0.013 0.000 1.137 73 D CA -0.112 53.884 54.000 -0.007 0.000 0.867 73 D CB 0.565 41.476 40.800 0.185 0.000 1.170 73 D HN 0.170 nan 8.370 nan 0.000 0.474 74 W N 3.784 125.091 121.300 0.012 0.000 2.321 74 W HA -0.193 4.478 4.660 0.019 0.000 0.306 74 W C 2.081 178.530 176.519 -0.116 0.000 1.217 74 W CA 0.614 57.924 57.345 -0.059 0.000 1.257 74 W CB -0.327 29.095 29.460 -0.062 0.000 1.145 74 W HN 0.525 nan 8.180 nan 0.000 0.509 75 R N 0.152 120.680 120.500 0.047 0.000 2.115 75 R HA -0.134 4.217 4.340 0.019 0.000 0.230 75 R C 2.250 178.508 176.300 -0.070 0.000 1.111 75 R CA 1.567 57.565 56.100 -0.170 0.000 0.976 75 R CB -1.563 28.331 30.300 -0.676 0.000 0.870 75 R HN 0.230 nan 8.270 nan 0.000 0.445 76 V N -0.718 119.207 119.914 0.018 0.000 2.453 76 V HA -0.071 4.060 4.120 0.019 0.000 0.247 76 V C 1.737 177.759 176.094 -0.120 0.000 1.048 76 V CA 1.379 63.656 62.300 -0.039 0.000 1.049 76 V CB -0.332 31.496 31.823 0.007 0.000 0.672 76 V HN 0.228 nan 8.190 nan 0.000 0.457 77 L N 1.096 122.273 121.223 -0.076 0.000 2.046 77 L HA 0.005 4.357 4.340 0.019 0.000 0.208 77 L C 2.839 179.686 176.870 -0.038 0.000 1.077 77 L CA 1.851 56.642 54.840 -0.082 0.000 0.747 77 L CB -1.304 40.645 42.059 -0.184 0.000 0.896 77 L HN 0.521 nan 8.230 nan 0.000 0.432 78 G N -0.909 107.877 108.800 -0.023 0.000 2.394 78 G HA2 -0.188 3.783 3.960 0.019 0.000 0.215 78 G HA3 -0.188 3.783 3.960 0.019 0.000 0.215 78 G C 1.567 176.434 174.900 -0.055 0.000 1.165 78 G CA 1.021 46.104 45.100 -0.029 0.000 0.784 78 G HN 0.253 nan 8.290 nan 0.000 0.535 79 T N 1.593 116.096 114.554 -0.085 0.000 2.720 79 T HA -0.094 4.268 4.350 0.019 0.000 0.268 79 T C 2.400 177.007 174.700 -0.155 0.000 1.037 79 T CA 1.080 63.115 62.100 -0.109 0.000 1.144 79 T CB -0.201 68.600 68.868 -0.112 0.000 0.864 79 T HN 0.147 nan 8.240 nan 0.000 0.444 80 L N 0.489 121.602 121.223 -0.183 0.000 2.109 80 L HA 0.042 4.393 4.340 0.019 0.000 0.207 80 L C 2.992 179.751 176.870 -0.184 0.000 1.086 80 L CA 0.953 55.593 54.840 -0.332 0.000 0.760 80 L CB -0.607 41.122 42.059 -0.550 0.000 0.910 80 L HN 0.216 nan 8.230 nan 0.000 0.437 81 A N 0.214 123.082 122.820 0.080 0.000 1.877 81 A HA -0.165 4.166 4.320 0.019 0.000 0.216 81 A C 2.563 180.135 177.584 -0.019 0.000 1.186 81 A CA 1.693 53.813 52.037 0.138 0.000 0.620 81 A CB -0.801 18.275 19.000 0.127 0.000 0.822 81 A HN 0.365 nan 8.150 nan 0.000 0.443 82 A N -0.055 122.735 122.820 -0.050 0.000 1.908 82 A HA -0.099 4.232 4.320 0.019 0.000 0.218 82 A C 2.015 179.544 177.584 -0.092 0.000 1.181 82 A CA 1.682 53.682 52.037 -0.062 0.000 0.627 82 A CB -0.744 18.220 19.000 -0.060 0.000 0.818 82 A HN 0.515 nan 8.150 nan 0.000 0.445 83 L N -1.229 119.894 121.223 -0.166 0.000 2.549 83 L HA 0.167 4.519 4.340 0.019 0.000 0.229 83 L C 1.565 178.316 176.870 -0.198 0.000 1.158 83 L CA 0.689 55.413 54.840 -0.193 0.000 0.842 83 L CB -0.475 41.366 42.059 -0.364 0.000 0.952 83 L HN 0.598 nan 8.230 nan 0.000 0.452 84 G N -0.660 108.015 108.800 -0.207 0.000 2.141 84 G HA2 -0.224 3.747 3.960 0.019 0.000 0.195 84 G HA3 -0.224 3.747 3.960 0.019 0.000 0.195 84 G C 0.302 175.049 174.900 -0.255 0.000 1.012 84 G CA 0.042 45.051 45.100 -0.152 0.000 0.696 84 G HN 0.173 nan 8.290 nan 0.000 0.508 85 T N 0.200 114.484 114.554 -0.450 0.000 2.856 85 T HA 0.531 4.892 4.350 0.019 0.000 0.306 85 T C 1.381 175.617 174.700 -0.774 0.000 1.062 85 T CA 0.946 62.650 62.100 -0.659 0.000 1.083 85 T CB 0.767 69.087 68.868 -0.913 0.000 0.984 85 T HN 1.058 nan 8.240 nan 0.000 0.542 86 G N 0.583 108.766 108.800 -1.028 0.000 2.537 86 G HA2 0.611 4.582 3.960 0.019 0.000 0.297 86 G HA3 0.611 4.582 3.960 0.019 0.000 0.297 86 G C -1.340 172.925 174.900 -1.059 0.000 1.310 86 G CA -0.524 43.799 45.100 -1.294 0.000 1.027 86 G HN 0.565 nan 8.290 nan 0.000 0.505 87 F N -0.798 119.104 119.950 -0.080 0.000 2.556 87 F HA 0.324 4.862 4.527 0.019 0.000 0.314 87 F C -0.592 175.371 175.800 0.272 0.000 1.106 87 F CA -0.823 57.242 58.000 0.108 0.000 0.911 87 F CB 2.604 41.640 39.000 0.059 0.000 1.190 87 F HN 0.361 nan 8.300 nan 0.000 0.448 88 D N 2.902 123.484 120.400 0.303 0.000 2.373 88 D HA 0.404 5.055 4.640 0.019 0.000 0.227 88 D C -1.155 175.231 176.300 0.144 0.000 1.091 88 D CA 0.024 54.146 54.000 0.203 0.000 0.840 88 D CB 0.757 41.619 40.800 0.103 0.000 1.060 88 D HN 0.425 nan 8.370 nan 0.000 0.502 89 C N 2.967 122.358 119.300 0.151 0.000 2.493 89 C HA 0.858 5.329 4.460 0.019 0.000 0.326 89 C C 1.160 176.234 174.990 0.140 0.000 1.200 89 C CA -0.404 58.669 59.018 0.093 0.000 1.739 89 C CB 1.127 28.892 27.740 0.042 0.000 2.300 89 C HN 0.816 nan 8.230 nan 0.000 0.500 90 A N 1.238 124.120 122.820 0.102 0.000 2.508 90 A HA 0.560 4.892 4.320 0.019 0.000 0.250 90 A C 0.446 178.178 177.584 0.246 0.000 1.208 90 A CA 0.349 52.505 52.037 0.198 0.000 0.960 90 A CB 0.007 19.057 19.000 0.084 0.000 1.099 90 A HN 1.075 nan 8.150 nan 0.000 0.542 91 S N -1.039 114.705 115.700 0.074 0.000 2.643 91 S HA 0.305 4.787 4.470 0.019 0.000 0.270 91 S C 0.446 175.016 174.600 -0.050 0.000 1.166 91 S CA -0.116 58.170 58.200 0.143 0.000 0.815 91 S CB 0.563 63.851 63.200 0.146 0.000 1.139 91 S HN 0.221 nan 8.310 nan 0.000 0.472 92 N N 1.146 119.806 118.700 -0.067 0.000 2.120 92 N HA -0.118 4.633 4.740 0.019 0.000 0.188 92 N C 1.307 176.614 175.510 -0.338 0.000 1.024 92 N CA 2.311 55.116 53.050 -0.409 0.000 0.852 92 N CB -1.703 36.218 38.487 -0.943 0.000 1.003 92 N HN 0.624 nan 8.380 nan 0.000 0.424 93 T N 1.438 115.851 114.554 -0.235 0.000 2.665 93 T HA -0.141 4.220 4.350 0.019 0.000 0.268 93 T C 1.571 176.202 174.700 -0.115 0.000 1.035 93 T CA 1.857 63.863 62.100 -0.156 0.000 1.151 93 T CB -0.251 68.554 68.868 -0.106 0.000 0.862 93 T HN 0.474 nan 8.240 nan 0.000 0.438 94 E N 0.547 120.690 120.200 -0.095 0.000 2.072 94 E HA -0.042 4.319 4.350 0.019 0.000 0.191 94 E C 2.265 178.821 176.600 -0.074 0.000 0.985 94 E CA 0.868 57.213 56.400 -0.092 0.000 0.801 94 E CB -0.340 29.321 29.700 -0.065 0.000 0.750 94 E HN 0.475 nan 8.360 nan 0.000 0.452 95 I N 1.623 122.154 120.570 -0.066 0.000 2.194 95 I HA -0.368 3.813 4.170 0.019 0.000 0.246 95 I C 2.539 178.696 176.117 0.066 0.000 1.093 95 I CA 1.523 62.824 61.300 0.002 0.000 1.355 95 I CB -0.378 37.644 38.000 0.036 0.000 1.046 95 I HN 0.155 nan 8.210 nan 0.000 0.413 96 Q N 0.083 119.933 119.800 0.082 0.000 2.050 96 Q HA -0.241 4.111 4.340 0.019 0.000 0.202 96 Q C 2.364 178.395 176.000 0.051 0.000 0.980 96 Q CA 1.465 57.328 55.803 0.100 0.000 0.840 96 Q CB -0.281 28.494 28.738 0.062 0.000 0.898 96 Q HN 0.417 nan 8.270 nan 0.000 0.424 97 R N 0.595 121.091 120.500 -0.008 0.000 2.080 97 R HA -0.169 4.182 4.340 0.019 0.000 0.236 97 R C 2.424 178.717 176.300 -0.011 0.000 1.137 97 R CA 1.747 57.842 56.100 -0.009 0.000 0.943 97 R CB -0.448 29.718 30.300 -0.223 0.000 0.846 97 R HN 0.321 nan 8.270 nan 0.000 0.431 98 V N 0.021 119.852 119.914 -0.137 0.000 2.515 98 V HA -0.159 3.973 4.120 0.019 0.000 0.250 98 V C 2.070 178.097 176.094 -0.113 0.000 1.058 98 V CA 1.561 63.713 62.300 -0.247 0.000 1.064 98 V CB -0.464 31.085 31.823 -0.457 0.000 0.675 98 V HN 0.320 nan 8.190 nan 0.000 0.461 99 R N 0.689 121.167 120.500 -0.036 0.000 2.073 99 R HA -0.026 4.325 4.340 0.019 0.000 0.234 99 R C 2.577 178.882 176.300 0.009 0.000 1.134 99 R CA 1.460 57.555 56.100 -0.008 0.000 0.952 99 R CB -1.286 29.017 30.300 0.004 0.000 0.850 99 R HN 0.635 nan 8.270 nan 0.000 0.433 100 G N 2.296 111.127 108.800 0.051 0.000 2.681 100 G HA2 -0.278 3.693 3.960 0.019 0.000 0.224 100 G HA3 -0.278 3.693 3.960 0.019 0.000 0.224 100 G C 1.329 176.251 174.900 0.036 0.000 1.100 100 G CA 1.503 46.646 45.100 0.072 0.000 0.743 100 G HN 0.558 nan 8.290 nan 0.000 0.612 101 I N -3.287 117.301 120.570 0.031 0.000 3.891 101 I HA 0.572 4.753 4.170 0.019 0.000 0.331 101 I C 1.290 177.386 176.117 -0.035 0.000 1.406 101 I CA 0.255 61.550 61.300 -0.009 0.000 1.139 101 I CB 0.029 38.041 38.000 0.020 0.000 1.056 101 I HN 0.182 nan 8.210 nan 0.000 0.399 102 G N 1.631 110.414 108.800 -0.029 0.000 2.147 102 G HA2 -0.218 3.753 3.960 0.019 0.000 0.244 102 G HA3 -0.218 3.753 3.960 0.019 0.000 0.244 102 G C 0.094 174.984 174.900 -0.017 0.000 1.005 102 G CA 0.144 45.230 45.100 -0.024 0.000 0.713 102 G HN 0.329 nan 8.290 nan 0.000 0.515 103 V N 3.150 123.047 119.914 -0.028 0.000 2.415 103 V HA 0.281 4.412 4.120 0.019 0.000 0.267 103 V C -0.527 175.580 176.094 0.022 0.000 1.042 103 V CA -0.833 61.471 62.300 0.006 0.000 1.000 103 V CB 0.691 32.509 31.823 -0.010 0.000 1.015 103 V HN 0.371 nan 8.190 nan 0.000 0.478 104 P HA 0.092 nan 4.420 nan 0.000 0.269 104 P C -2.224 175.111 177.300 0.058 0.000 1.211 104 P CA -1.199 61.922 63.100 0.035 0.000 0.781 104 P CB 0.221 31.943 31.700 0.036 0.000 0.877 105 P HA -0.166 nan 4.420 nan 0.000 0.215 105 P C 1.196 178.566 177.300 0.116 0.000 1.153 105 P CA 1.632 64.774 63.100 0.070 0.000 0.853 105 P CB -0.158 31.571 31.700 0.048 0.000 0.788 106 E N -0.054 120.213 120.200 0.112 0.000 2.267 106 E HA -0.152 4.209 4.350 0.019 0.000 0.197 106 E C 1.314 178.037 176.600 0.204 0.000 0.998 106 E CA 0.982 57.468 56.400 0.144 0.000 0.830 106 E CB -0.738 29.032 29.700 0.117 0.000 0.751 106 E HN 0.354 nan 8.360 nan 0.000 0.491 107 K N 0.359 120.863 120.400 0.173 0.000 2.476 107 K HA 0.179 4.510 4.320 0.019 0.000 0.196 107 K C -0.148 176.647 176.600 0.324 0.000 1.025 107 K CA 0.112 56.495 56.287 0.158 0.000 1.138 107 K CB 0.273 32.790 32.500 0.028 0.000 0.860 107 K HN 0.165 nan 8.250 nan 0.000 0.515 108 I N 1.806 122.600 120.570 0.373 0.000 2.362 108 I HA 0.286 4.467 4.170 0.019 0.000 0.289 108 I C -0.230 176.086 176.117 0.332 0.000 0.994 108 I CA -0.778 60.746 61.300 0.373 0.000 1.158 108 I CB 1.511 39.644 38.000 0.222 0.000 1.315 108 I HN -0.120 nan 8.210 nan 0.000 0.451 109 I N 6.261 127.006 120.570 0.292 0.000 2.336 109 I HA 0.119 4.300 4.170 0.019 0.000 0.292 109 I C -0.570 175.654 176.117 0.178 0.000 0.991 109 I CA -0.679 60.663 61.300 0.071 0.000 1.227 109 I CB 1.246 39.102 38.000 -0.240 0.000 1.366 109 I HN 0.489 nan 8.210 nan 0.000 0.466 110 Y N 7.380 127.693 120.300 0.023 0.000 2.636 110 Y HA 0.432 4.992 4.550 0.018 0.000 0.334 110 Y C 0.413 176.302 175.900 -0.018 0.000 1.286 110 Y CA -1.875 56.245 58.100 0.032 0.000 1.688 110 Y CB 0.162 38.660 38.460 0.064 0.000 1.662 110 Y HN 0.560 nan 8.280 nan 0.000 0.465 111 A N 5.001 127.897 122.820 0.127 0.000 3.202 111 A HA 0.178 4.509 4.320 0.019 0.000 0.258 111 A C 0.150 177.648 177.584 -0.143 0.000 1.572 111 A CA -0.446 51.555 52.037 -0.059 0.000 1.241 111 A CB -1.007 17.950 19.000 -0.072 0.000 1.127 111 A HN 0.800 nan 8.150 nan 0.000 0.648 112 N N 0.975 119.552 118.700 -0.205 0.000 2.443 112 N HA 0.384 5.135 4.740 0.019 0.000 0.269 112 N C -2.073 173.232 175.510 -0.342 0.000 0.985 112 N CA -2.071 50.808 53.050 -0.284 0.000 0.921 112 N CB 2.048 40.463 38.487 -0.120 0.000 1.195 112 N HN -0.005 nan 8.380 nan 0.000 0.492 113 P HA 0.018 nan 4.420 nan 0.000 0.219 113 P C -0.311 176.946 177.300 -0.073 0.000 1.150 113 P CA 0.622 63.590 63.100 -0.218 0.000 0.814 113 P CB 0.188 31.744 31.700 -0.239 0.000 0.787 114 C N 1.449 120.743 119.300 -0.011 0.000 2.357 114 C HA 0.386 4.858 4.460 0.019 0.000 0.300 114 C C 0.325 175.320 174.990 0.008 0.000 1.074 114 C CA -0.869 58.190 59.018 0.068 0.000 1.566 114 C CB -1.037 26.821 27.740 0.197 0.000 1.791 114 C HN 0.092 nan 8.230 nan 0.000 0.415 115 K N 1.522 121.898 120.400 -0.040 0.000 2.183 115 K HA 0.347 4.678 4.320 0.019 0.000 0.274 115 K C 0.087 176.689 176.600 0.004 0.000 1.009 115 K CA -0.197 56.072 56.287 -0.029 0.000 0.888 115 K CB 1.141 33.596 32.500 -0.075 0.000 1.078 115 K HN 0.624 nan 8.250 nan 0.000 0.459 116 Q N 2.371 122.145 119.800 -0.042 0.000 2.304 116 Q HA -0.074 4.277 4.340 0.019 0.000 0.301 116 Q C 1.032 177.100 176.000 0.113 0.000 1.063 116 Q CA 0.036 55.834 55.803 -0.008 0.000 0.947 116 Q CB 0.527 29.196 28.738 -0.116 0.000 1.201 116 Q HN 0.713 nan 8.270 nan 0.000 0.389 117 I N 1.833 122.463 120.570 0.100 0.000 2.286 117 I HA -0.217 3.964 4.170 0.019 0.000 0.248 117 I C 1.685 177.898 176.117 0.160 0.000 1.115 117 I CA 2.146 63.513 61.300 0.113 0.000 1.392 117 I CB -0.383 37.663 38.000 0.078 0.000 1.065 117 I HN 0.694 nan 8.210 nan 0.000 0.418 118 S N -0.411 115.397 115.700 0.182 0.000 2.423 118 S HA -0.191 4.290 4.470 0.019 0.000 0.231 118 S C 1.886 176.626 174.600 0.234 0.000 1.014 118 S CA 1.141 59.449 58.200 0.179 0.000 0.965 118 S CB -1.079 62.207 63.200 0.145 0.000 0.785 118 S HN 0.638 nan 8.310 nan 0.000 0.495 119 H N 1.934 121.087 119.070 0.139 0.000 2.387 119 H HA 0.182 4.748 4.556 0.018 0.000 0.299 119 H C 1.966 177.485 175.328 0.319 0.000 1.090 119 H CA 1.493 57.663 56.048 0.202 0.000 1.332 119 H CB -0.522 29.373 29.762 0.221 0.000 1.386 119 H HN 0.393 nan 8.280 nan 0.000 0.516 120 I N 0.099 120.915 120.570 0.410 0.000 2.163 120 I HA -0.313 3.868 4.170 0.019 0.000 0.243 120 I C 2.642 178.915 176.117 0.260 0.000 1.085 120 I CA 1.394 62.914 61.300 0.367 0.000 1.347 120 I CB -0.361 37.783 38.000 0.240 0.000 1.044 120 I HN 0.188 nan 8.210 nan 0.000 0.408 121 R N 0.322 120.932 120.500 0.184 0.000 2.083 121 R HA -0.265 4.086 4.340 0.019 0.000 0.237 121 R C 2.583 178.922 176.300 0.064 0.000 1.137 121 R CA 1.997 58.150 56.100 0.089 0.000 0.951 121 R CB -0.563 29.788 30.300 0.084 0.000 0.851 121 R HN 0.276 nan 8.270 nan 0.000 0.434 122 Y N 0.654 120.951 120.300 -0.005 0.000 2.081 122 Y HA -0.296 4.266 4.550 0.020 0.000 0.280 122 Y C 2.158 178.035 175.900 -0.038 0.000 1.163 122 Y CA 1.886 59.957 58.100 -0.048 0.000 1.135 122 Y CB -0.683 37.712 38.460 -0.107 0.000 0.970 122 Y HN 0.228 nan 8.280 nan 0.000 0.498 123 A N 0.523 123.387 122.820 0.073 0.000 1.902 123 A HA -0.230 4.102 4.320 0.019 0.000 0.217 123 A C 2.440 179.993 177.584 -0.052 0.000 1.181 123 A CA 1.868 53.916 52.037 0.017 0.000 0.623 123 A CB -0.899 18.257 19.000 0.261 0.000 0.818 123 A HN 0.558 nan 8.150 nan 0.000 0.443 124 R N -0.153 120.259 120.500 -0.147 0.000 2.083 124 R HA -0.191 4.160 4.340 0.019 0.000 0.237 124 R C 1.007 177.132 176.300 -0.293 0.000 1.137 124 R CA 2.027 57.819 56.100 -0.514 0.000 0.951 124 R CB -0.514 29.289 30.300 -0.828 0.000 0.851 124 R HN 0.415 nan 8.270 nan 0.000 0.434 125 D N -0.047 120.200 120.400 -0.254 0.000 2.350 125 D HA -0.050 4.601 4.640 0.019 0.000 0.216 125 D C 0.958 177.084 176.300 -0.290 0.000 0.968 125 D CA 0.944 54.802 54.000 -0.236 0.000 0.894 125 D CB 0.169 40.854 40.800 -0.191 0.000 0.909 125 D HN 0.210 nan 8.370 nan 0.000 0.520 126 S N -1.094 114.391 115.700 -0.359 0.000 2.557 126 S HA 0.375 4.857 4.470 0.019 0.000 0.223 126 S C 1.641 176.156 174.600 -0.141 0.000 0.969 126 S CA 0.187 58.202 58.200 -0.308 0.000 0.927 126 S CB 1.099 64.026 63.200 -0.455 0.000 0.806 126 S HN 0.370 nan 8.310 nan 0.000 0.489 127 G N 1.228 109.975 108.800 -0.088 0.000 2.199 127 G HA2 -0.266 3.705 3.960 0.019 0.000 0.254 127 G HA3 -0.266 3.705 3.960 0.019 0.000 0.254 127 G C 0.145 175.077 174.900 0.054 0.000 0.982 127 G CA -0.036 45.058 45.100 -0.010 0.000 0.632 127 G HN 0.453 nan 8.290 nan 0.000 0.529 128 V N 1.876 121.826 119.914 0.060 0.000 2.415 128 V HA 0.324 4.455 4.120 0.019 0.000 0.267 128 V C 0.673 176.924 176.094 0.261 0.000 1.042 128 V CA 0.772 63.156 62.300 0.140 0.000 1.000 128 V CB 1.288 33.181 31.823 0.116 0.000 1.015 128 V HN 0.276 nan 8.190 nan 0.000 0.478 129 D N 2.725 123.242 120.400 0.196 0.000 2.449 129 D HA 0.111 4.762 4.640 0.019 0.000 0.210 129 D C 0.364 176.659 176.300 -0.009 0.000 1.094 129 D CA 0.365 54.436 54.000 0.118 0.000 0.846 129 D CB 1.122 41.994 40.800 0.120 0.000 1.003 129 D HN 0.377 nan 8.370 nan 0.000 0.504 130 V N 2.627 122.565 119.914 0.041 0.000 2.368 130 V HA 0.317 4.449 4.120 0.019 0.000 0.266 130 V C 0.292 176.389 176.094 0.005 0.000 1.045 130 V CA 0.019 62.316 62.300 -0.005 0.000 0.899 130 V CB 0.792 32.605 31.823 -0.016 0.000 1.006 130 V HN -0.061 nan 8.190 nan 0.000 0.470 131 M N 3.706 123.276 119.600 -0.049 0.000 2.777 131 M HA 0.636 5.128 4.480 0.019 0.000 0.307 131 M C 0.319 176.576 176.300 -0.071 0.000 1.228 131 M CA -0.540 54.706 55.300 -0.088 0.000 0.871 131 M CB 2.545 35.037 32.600 -0.180 0.000 1.721 131 M HN 0.657 nan 8.290 nan 0.000 0.487 132 T N -1.488 113.006 114.554 -0.101 0.000 2.841 132 T HA 0.926 5.287 4.350 0.019 0.000 0.276 132 T C -0.779 173.965 174.700 0.074 0.000 1.003 132 T CA -0.678 61.407 62.100 -0.025 0.000 0.995 132 T CB 1.736 70.524 68.868 -0.134 0.000 1.260 132 T HN 0.759 nan 8.240 nan 0.000 0.581 133 F N -1.116 118.743 119.950 -0.153 0.000 2.829 133 F HA 0.572 5.110 4.527 0.018 0.000 0.319 133 F C -1.631 174.127 175.800 -0.071 0.000 1.153 133 F CA -0.792 57.140 58.000 -0.114 0.000 0.912 133 F CB 0.922 39.856 39.000 -0.109 0.000 1.292 133 F HN 0.665 nan 8.300 nan 0.000 0.447 134 D N 0.091 120.395 120.400 -0.162 0.000 2.567 134 D HA 0.328 4.980 4.640 0.019 0.000 0.268 134 D C -0.314 175.969 176.300 -0.028 0.000 1.448 134 D CA 0.476 54.340 54.000 -0.226 0.000 0.811 134 D CB 0.173 40.926 40.800 -0.079 0.000 1.192 134 D HN 1.249 nan 8.370 nan 0.000 0.488 135 C N -1.798 117.609 119.300 0.178 0.000 3.216 135 C HA 0.679 5.150 4.460 0.019 0.000 0.346 135 C C 1.292 176.434 174.990 0.253 0.000 1.384 135 C CA -0.149 58.987 59.018 0.197 0.000 1.208 135 C CB 1.022 28.842 27.740 0.133 0.000 1.483 135 C HN 0.139 nan 8.230 nan 0.000 0.453 136 V N 0.072 120.083 119.914 0.161 0.000 2.825 136 V HA 0.140 4.271 4.120 0.019 0.000 0.246 136 V C 1.697 177.817 176.094 0.043 0.000 1.068 136 V CA 2.522 64.872 62.300 0.083 0.000 1.088 136 V CB -0.710 31.134 31.823 0.035 0.000 0.733 136 V HN 0.948 nan 8.190 nan 0.000 0.468 137 D N 0.962 121.403 120.400 0.069 0.000 2.172 137 D HA -0.270 4.381 4.640 0.019 0.000 0.196 137 D C 1.988 178.306 176.300 0.029 0.000 0.999 137 D CA 1.917 55.946 54.000 0.048 0.000 0.856 137 D CB -0.132 40.702 40.800 0.057 0.000 0.934 137 D HN 0.657 nan 8.370 nan 0.000 0.453 138 E N 0.200 120.425 120.200 0.042 0.000 2.107 138 E HA -0.036 4.325 4.350 0.019 0.000 0.191 138 E C 1.881 178.445 176.600 -0.060 0.000 0.982 138 E CA 0.497 56.908 56.400 0.017 0.000 0.809 138 E CB -0.113 29.631 29.700 0.073 0.000 0.756 138 E HN 0.273 nan 8.360 nan 0.000 0.459 139 L N 0.600 121.750 121.223 -0.121 0.000 2.093 139 L HA -0.144 4.207 4.340 0.019 0.000 0.208 139 L C 2.265 179.058 176.870 -0.128 0.000 1.085 139 L CA 1.371 56.069 54.840 -0.236 0.000 0.755 139 L CB -0.481 41.379 42.059 -0.333 0.000 0.904 139 L HN 0.249 nan 8.230 nan 0.000 0.435 140 E N 0.288 120.447 120.200 -0.069 0.000 2.058 140 E HA -0.273 4.089 4.350 0.019 0.000 0.194 140 E C 2.141 178.727 176.600 -0.023 0.000 0.997 140 E CA 1.198 57.576 56.400 -0.036 0.000 0.801 140 E CB -0.101 29.592 29.700 -0.012 0.000 0.746 140 E HN 0.409 nan 8.360 nan 0.000 0.450 141 K N 0.573 120.963 120.400 -0.016 0.000 2.032 141 K HA -0.152 4.179 4.320 0.019 0.000 0.209 141 K C 2.208 178.807 176.600 -0.002 0.000 1.048 141 K CA 1.310 57.597 56.287 0.001 0.000 0.927 141 K CB -0.065 32.440 32.500 0.008 0.000 0.712 141 K HN -0.017 nan 8.250 nan 0.000 0.441 142 V N 0.867 120.758 119.914 -0.038 0.000 2.379 142 V HA -0.205 3.926 4.120 0.019 0.000 0.245 142 V C 2.264 178.348 176.094 -0.018 0.000 1.044 142 V CA 1.759 64.037 62.300 -0.036 0.000 1.036 142 V CB -0.545 31.206 31.823 -0.120 0.000 0.664 142 V HN 0.367 nan 8.190 nan 0.000 0.453 143 A N 0.075 122.869 122.820 -0.044 0.000 1.903 143 A HA -0.289 4.042 4.320 0.019 0.000 0.219 143 A C 2.133 179.720 177.584 0.005 0.000 1.191 143 A CA 2.248 54.270 52.037 -0.024 0.000 0.638 143 A CB -0.491 18.488 19.000 -0.034 0.000 0.823 143 A HN 0.422 nan 8.150 nan 0.000 0.451 144 K N -0.908 119.498 120.400 0.009 0.000 2.432 144 K HA 0.073 4.405 4.320 0.019 0.000 0.196 144 K C 1.329 177.950 176.600 0.035 0.000 1.038 144 K CA 1.499 57.797 56.287 0.019 0.000 0.986 144 K CB -0.304 32.206 32.500 0.017 0.000 0.782 144 K HN 0.548 nan 8.250 nan 0.000 0.485 145 T N -2.306 112.280 114.554 0.055 0.000 2.980 145 T HA 0.090 4.451 4.350 0.019 0.000 0.252 145 T C -0.185 174.583 174.700 0.113 0.000 0.962 145 T CA -0.130 62.014 62.100 0.073 0.000 0.932 145 T CB 0.363 69.282 68.868 0.085 0.000 1.188 145 T HN 0.302 nan 8.240 nan 0.000 0.500 146 H N 1.280 120.355 119.070 0.008 0.000 2.806 146 H HA 0.219 4.786 4.556 0.018 0.000 0.218 146 H C -2.353 172.973 175.328 -0.004 0.000 1.392 146 H CA -1.594 54.461 56.048 0.011 0.000 1.358 146 H CB 1.421 31.199 29.762 0.027 0.000 1.944 146 H HN -0.031 nan 8.280 nan 0.000 0.530 147 P HA -0.075 nan 4.420 nan 0.000 0.233 147 P C 0.590 177.920 177.300 0.051 0.000 1.167 147 P CA 0.636 63.776 63.100 0.066 0.000 0.770 147 P CB 0.309 32.037 31.700 0.046 0.000 0.837 148 K N -0.577 119.886 120.400 0.105 0.000 2.440 148 K HA 0.341 4.673 4.320 0.019 0.000 0.206 148 K C 0.737 177.333 176.600 -0.005 0.000 1.025 148 K CA -0.393 55.928 56.287 0.058 0.000 1.135 148 K CB 0.614 33.163 32.500 0.082 0.000 0.856 148 K HN 0.004 nan 8.250 nan 0.000 0.502 149 A N 1.662 124.389 122.820 -0.155 0.000 2.498 149 A HA 0.116 4.447 4.320 0.019 0.000 0.239 149 A C -0.172 177.296 177.584 -0.193 0.000 1.068 149 A CA 0.007 51.801 52.037 -0.406 0.000 0.766 149 A CB 0.096 18.659 19.000 -0.728 0.000 1.003 149 A HN 0.101 nan 8.150 nan 0.000 0.497 150 K N 2.389 122.713 120.400 -0.126 0.000 2.292 150 K HA 0.234 4.565 4.320 0.019 0.000 0.290 150 K C -0.384 176.169 176.600 -0.078 0.000 1.083 150 K CA 0.275 56.526 56.287 -0.059 0.000 0.918 150 K CB 0.380 32.881 32.500 0.001 0.000 1.089 150 K HN 0.584 nan 8.250 nan 0.000 0.473 151 M N 3.274 122.827 119.600 -0.078 0.000 2.144 151 M HA 0.201 4.692 4.480 0.019 0.000 0.356 151 M C -0.503 175.845 176.300 0.080 0.000 1.217 151 M CA -0.734 54.545 55.300 -0.035 0.000 1.087 151 M CB 1.177 33.658 32.600 -0.199 0.000 1.609 151 M HN 0.149 nan 8.290 nan 0.000 0.467 152 V N 5.351 125.322 119.914 0.094 0.000 2.394 152 V HA 0.312 4.444 4.120 0.019 0.000 0.282 152 V C -0.268 175.795 176.094 -0.053 0.000 1.031 152 V CA -0.905 61.401 62.300 0.009 0.000 0.881 152 V CB 1.649 33.428 31.823 -0.073 0.000 0.982 152 V HN 0.685 nan 8.190 nan 0.000 0.451 153 L N 6.587 127.688 121.223 -0.203 0.000 2.265 153 L HA 0.508 4.860 4.340 0.019 0.000 0.288 153 L C 0.137 176.782 176.870 -0.376 0.000 1.058 153 L CA 0.126 54.588 54.840 -0.631 0.000 0.809 153 L CB 0.755 42.502 42.059 -0.520 0.000 1.179 153 L HN 0.717 nan 8.230 nan 0.000 0.429 154 R N 6.615 126.877 120.500 -0.397 0.000 2.312 154 R HA 0.646 4.997 4.340 0.019 0.000 0.311 154 R C -0.824 175.402 176.300 -0.122 0.000 1.004 154 R CA -0.654 55.334 56.100 -0.186 0.000 0.902 154 R CB 0.822 31.017 30.300 -0.176 0.000 1.073 154 R HN 0.847 nan 8.270 nan 0.000 0.457 155 I N 1.110 121.675 120.570 -0.009 0.000 2.562 155 I HA 0.460 4.641 4.170 0.019 0.000 0.301 155 I C 0.066 176.201 176.117 0.029 0.000 1.003 155 I CA -0.989 60.310 61.300 -0.002 0.000 1.127 155 I CB 2.165 40.176 38.000 0.018 0.000 1.304 155 I HN 0.718 nan 8.210 nan 0.000 0.446 156 S N 3.556 119.258 115.700 0.003 0.000 2.587 156 S HA 0.395 4.876 4.470 0.019 0.000 0.260 156 S C 0.147 174.733 174.600 -0.023 0.000 1.353 156 S CA -0.282 57.923 58.200 0.008 0.000 0.995 156 S CB 1.283 64.477 63.200 -0.011 0.000 0.912 156 S HN 0.880 nan 8.310 nan 0.000 0.568 167 S N -0.647 115.077 115.700 0.040 0.000 2.542 167 S HA 0.519 5.000 4.470 0.019 0.000 0.276 167 S C 0.211 174.800 174.600 -0.018 0.000 1.148 167 S CA 0.054 58.258 58.200 0.006 0.000 0.886 167 S CB 2.129 65.333 63.200 0.007 0.000 1.109 167 S HN 0.966 nan 8.310 nan 0.000 0.458 168 V N 2.477 122.364 119.914 -0.046 0.000 2.407 168 V HA -0.135 3.996 4.120 0.019 0.000 0.248 168 V C 2.313 178.334 176.094 -0.122 0.000 1.055 168 V CA 2.527 64.787 62.300 -0.068 0.000 1.049 168 V CB -0.731 31.052 31.823 -0.067 0.000 0.662 168 V HN 1.009 nan 8.190 nan 0.000 0.455 169 K N -1.095 119.187 120.400 -0.197 0.000 2.026 169 K HA -0.041 4.291 4.320 0.019 0.000 0.208 169 K C 0.279 176.555 176.600 -0.541 0.000 1.048 169 K CA 1.294 57.318 56.287 -0.439 0.000 0.929 169 K CB -0.060 32.047 32.500 -0.656 0.000 0.713 169 K HN 0.514 nan 8.250 nan 0.000 0.439 170 F N -0.964 118.966 119.950 -0.034 0.000 2.593 170 F HA 0.475 5.013 4.527 0.019 0.000 0.320 170 F C -0.085 175.692 175.800 -0.038 0.000 1.060 170 F CA -0.394 57.581 58.000 -0.041 0.000 0.940 170 F CB 2.661 41.630 39.000 -0.052 0.000 1.268 170 F HN 0.220 nan 8.300 nan 0.000 0.475 171 G N 1.189 110.095 108.800 0.177 0.000 3.225 171 G HA2 0.328 4.299 3.960 0.019 0.000 0.686 171 G HA3 0.328 4.299 3.960 0.019 0.000 0.686 171 G C -1.158 173.750 174.900 0.014 0.000 1.105 171 G CA -0.811 44.325 45.100 0.059 0.000 0.831 171 G HN 1.054 nan 8.290 nan 0.000 0.578 172 A N 3.257 126.056 122.820 -0.035 0.000 2.454 172 A HA 0.635 4.966 4.320 0.019 0.000 0.260 172 A C 0.912 178.480 177.584 -0.027 0.000 1.106 172 A CA 0.014 52.030 52.037 -0.036 0.000 0.780 172 A CB 0.451 19.404 19.000 -0.078 0.000 1.044 172 A HN 0.709 nan 8.150 nan 0.000 0.498 173 K N 1.299 121.686 120.400 -0.020 0.000 2.380 173 K HA 0.023 4.354 4.320 0.019 0.000 0.267 173 K C 1.542 178.116 176.600 -0.044 0.000 0.990 173 K CA 0.400 56.666 56.287 -0.035 0.000 0.946 173 K CB 1.068 33.548 32.500 -0.034 0.000 0.937 173 K HN 0.770 nan 8.250 nan 0.000 0.491 174 V N 1.168 121.037 119.914 -0.075 0.000 2.667 174 V HA -0.153 3.978 4.120 0.019 0.000 0.252 174 V C 1.198 177.230 176.094 -0.103 0.000 1.065 174 V CA 1.334 63.574 62.300 -0.100 0.000 1.083 174 V CB -0.271 31.450 31.823 -0.170 0.000 0.692 174 V HN 0.648 nan 8.190 nan 0.000 0.468 175 E N 1.494 121.637 120.200 -0.095 0.000 2.187 175 E HA -0.207 4.154 4.350 0.019 0.000 0.199 175 E C 1.655 178.255 176.600 0.001 0.000 1.004 175 E CA 2.001 58.366 56.400 -0.058 0.000 0.813 175 E CB -0.492 29.175 29.700 -0.055 0.000 0.736 175 E HN 0.773 nan 8.360 nan 0.000 0.468 176 D N -1.443 118.969 120.400 0.020 0.000 2.360 176 D HA 0.067 4.719 4.640 0.019 0.000 0.210 176 D C 1.225 177.605 176.300 0.134 0.000 1.047 176 D CA 0.053 54.105 54.000 0.087 0.000 0.854 176 D CB -0.260 40.590 40.800 0.083 0.000 0.936 176 D HN 0.183 nan 8.370 nan 0.000 0.514 177 C N 0.676 120.026 119.300 0.083 0.000 2.446 177 C HA -0.055 4.416 4.460 0.019 0.000 0.277 177 C C 2.662 177.721 174.990 0.115 0.000 1.275 177 C CA 0.366 59.431 59.018 0.079 0.000 1.727 177 C CB -0.584 27.190 27.740 0.056 0.000 2.010 177 C HN 0.359 nan 8.230 nan 0.000 0.486 178 R N 0.134 120.724 120.500 0.149 0.000 2.083 178 R HA -0.204 4.147 4.340 0.019 0.000 0.237 178 R C 2.151 178.555 176.300 0.173 0.000 1.137 178 R CA 2.174 58.372 56.100 0.163 0.000 0.951 178 R CB -0.608 29.796 30.300 0.174 0.000 0.851 178 R HN 0.547 nan 8.270 nan 0.000 0.434 179 F N 0.966 120.955 119.950 0.065 0.000 2.146 179 F HA -0.109 4.429 4.527 0.018 0.000 0.298 179 F C 1.860 177.702 175.800 0.071 0.000 1.096 179 F CA 1.373 59.410 58.000 0.062 0.000 1.275 179 F CB -0.270 38.757 39.000 0.045 0.000 1.008 179 F HN -0.006 nan 8.300 nan 0.000 0.480 180 I N 0.326 120.906 120.570 0.018 0.000 2.151 180 I HA -0.365 3.816 4.170 0.019 0.000 0.243 180 I C 2.376 178.452 176.117 -0.067 0.000 1.080 180 I CA 1.663 62.939 61.300 -0.040 0.000 1.339 180 I CB -0.541 37.524 38.000 0.109 0.000 1.039 180 I HN 0.221 nan 8.210 nan 0.000 0.409 181 L N -0.139 121.075 121.223 -0.016 0.000 2.109 181 L HA -0.170 4.181 4.340 0.019 0.000 0.207 181 L C 2.448 179.385 176.870 0.112 0.000 1.086 181 L CA 1.197 56.026 54.840 -0.017 0.000 0.760 181 L CB -0.493 41.565 42.059 -0.001 0.000 0.910 181 L HN 0.244 nan 8.230 nan 0.000 0.437 182 E N -0.399 119.825 120.200 0.039 0.000 2.031 182 E HA -0.238 4.123 4.350 0.019 0.000 0.193 182 E C 2.227 178.787 176.600 -0.067 0.000 0.994 182 E CA 0.999 57.410 56.400 0.019 0.000 0.800 182 E CB -0.088 29.609 29.700 -0.004 0.000 0.752 182 E HN 0.425 nan 8.360 nan 0.000 0.447 183 Q N 0.303 119.943 119.800 -0.267 0.000 2.152 183 Q HA -0.207 4.144 4.340 0.019 0.000 0.206 183 Q C 2.267 178.203 176.000 -0.106 0.000 0.985 183 Q CA 1.537 57.190 55.803 -0.250 0.000 0.863 183 Q CB -0.464 28.001 28.738 -0.455 0.000 0.904 183 Q HN 0.299 nan 8.270 nan 0.000 0.422 184 A N 1.277 124.064 122.820 -0.054 0.000 1.933 184 A HA -0.210 4.121 4.320 0.019 0.000 0.218 184 A C 2.166 179.831 177.584 0.135 0.000 1.175 184 A CA 1.920 53.944 52.037 -0.021 0.000 0.628 184 A CB -0.328 18.598 19.000 -0.122 0.000 0.814 184 A HN 0.195 nan 8.150 nan 0.000 0.444 185 K N 0.627 121.184 120.400 0.261 0.000 2.057 185 K HA -0.103 4.228 4.320 0.019 0.000 0.206 185 K C 1.875 178.491 176.600 0.028 0.000 1.050 185 K CA 1.755 58.134 56.287 0.153 0.000 0.935 185 K CB -0.224 32.304 32.500 0.047 0.000 0.715 185 K HN 0.439 nan 8.250 nan 0.000 0.439 186 K N 0.487 120.890 120.400 0.006 0.000 2.032 186 K HA -0.129 4.202 4.320 0.019 0.000 0.209 186 K C 2.059 178.650 176.600 -0.016 0.000 1.048 186 K CA 1.478 57.756 56.287 -0.016 0.000 0.927 186 K CB -0.474 32.010 32.500 -0.026 0.000 0.712 186 K HN 0.225 nan 8.250 nan 0.000 0.441 187 L N 1.012 122.223 121.223 -0.021 0.000 2.622 187 L HA -0.039 4.313 4.340 0.019 0.000 0.233 187 L C 0.184 177.044 176.870 -0.017 0.000 1.156 187 L CA 0.055 54.878 54.840 -0.029 0.000 0.866 187 L CB -0.813 41.211 42.059 -0.058 0.000 0.980 187 L HN 0.329 nan 8.230 nan 0.000 0.448 188 N N 0.024 118.726 118.700 0.004 0.000 2.754 188 N HA -0.193 4.558 4.740 0.019 0.000 0.248 188 N C -0.275 175.251 175.510 0.026 0.000 1.093 188 N CA 0.220 53.276 53.050 0.010 0.000 0.699 188 N CB -0.788 37.695 38.487 -0.007 0.000 1.016 188 N HN 0.047 nan 8.380 nan 0.000 0.552 189 I N 0.576 121.178 120.570 0.052 0.000 2.529 189 I HA 0.060 4.241 4.170 0.019 0.000 0.284 189 I C 0.806 176.985 176.117 0.104 0.000 1.082 189 I CA 0.040 61.342 61.300 0.002 0.000 1.406 189 I CB 0.878 38.791 38.000 -0.145 0.000 1.405 189 I HN 0.205 nan 8.210 nan 0.000 0.548 190 D N 6.368 126.789 120.400 0.034 0.000 2.517 190 D HA 0.133 4.784 4.640 0.019 0.000 0.220 190 D C -0.388 175.935 176.300 0.037 0.000 1.158 190 D CA -0.236 53.816 54.000 0.087 0.000 0.992 190 D CB 0.152 40.983 40.800 0.052 0.000 1.058 190 D HN 0.115 nan 8.370 nan 0.000 0.516 191 V N 3.435 123.364 119.914 0.025 0.000 2.421 191 V HA 0.113 4.244 4.120 0.019 0.000 0.271 191 V C 1.624 177.686 176.094 -0.054 0.000 1.031 191 V CA 0.649 62.881 62.300 -0.113 0.000 1.032 191 V CB 0.644 32.172 31.823 -0.491 0.000 1.009 191 V HN 0.684 nan 8.190 nan 0.000 0.477 192 T N 0.883 115.396 114.554 -0.068 0.000 3.132 192 T HA 0.605 4.966 4.350 0.019 0.000 0.274 192 T C 0.456 175.010 174.700 -0.243 0.000 1.011 192 T CA 0.261 62.293 62.100 -0.113 0.000 0.899 192 T CB 0.338 69.159 68.868 -0.079 0.000 1.089 192 T HN 1.130 nan 8.240 nan 0.000 0.543 193 G N 0.132 108.818 108.800 -0.192 0.000 2.317 193 G HA2 0.464 4.435 3.960 0.019 0.000 0.293 193 G HA3 0.464 4.435 3.960 0.019 0.000 0.293 193 G C -2.210 172.670 174.900 -0.033 0.000 1.287 193 G CA -0.313 44.716 45.100 -0.118 0.000 0.850 193 G HN 0.365 nan 8.290 nan 0.000 0.515 194 V N 0.409 120.385 119.914 0.102 0.000 2.876 194 V HA 0.900 5.031 4.120 0.019 0.000 0.312 194 V C 0.043 176.159 176.094 0.038 0.000 1.085 194 V CA 0.088 62.449 62.300 0.102 0.000 0.945 194 V CB 1.917 33.908 31.823 0.280 0.000 1.017 194 V HN 1.768 nan 8.190 nan 0.000 0.428 195 S N 3.013 118.710 115.700 -0.005 0.000 2.607 195 S HA 0.954 5.435 4.470 0.019 0.000 0.273 195 S C -1.135 173.465 174.600 0.001 0.000 1.148 195 S CA -0.678 57.458 58.200 -0.107 0.000 0.833 195 S CB 2.426 65.528 63.200 -0.164 0.000 1.130 195 S HN 1.237 nan 8.310 nan 0.000 0.470 196 F N -1.607 118.328 119.950 -0.025 0.000 2.789 196 F HA 0.750 5.288 4.527 0.018 0.000 0.319 196 F C -0.951 174.855 175.800 0.011 0.000 1.168 196 F CA -0.882 57.100 58.000 -0.030 0.000 0.934 196 F CB 1.231 40.191 39.000 -0.067 0.000 1.375 196 F HN 0.919 nan 8.300 nan 0.000 0.480 197 H N 0.907 120.093 119.070 0.193 0.000 3.139 197 H HA 0.288 4.855 4.556 0.019 0.000 0.322 197 H C -0.367 174.977 175.328 0.026 0.000 1.345 197 H CA -0.191 55.869 56.048 0.019 0.000 1.637 197 H CB 1.896 31.639 29.762 -0.033 0.000 1.959 197 H HN 0.637 nan 8.280 nan 0.000 0.586 198 V N 3.282 122.997 119.914 -0.332 0.000 2.527 198 V HA -0.149 3.982 4.120 0.019 0.000 0.255 198 V C 1.510 177.428 176.094 -0.293 0.000 1.081 198 V CA 1.994 64.038 62.300 -0.428 0.000 1.092 198 V CB -0.885 30.375 31.823 -0.939 0.000 0.673 198 V HN 1.041 nan 8.190 nan 0.000 0.470 199 G N -0.948 107.612 108.800 -0.400 0.000 2.663 199 G HA2 -0.140 3.831 3.960 0.019 0.000 0.686 199 G HA3 -0.140 3.831 3.960 0.019 0.000 0.686 199 G C 0.019 174.917 174.900 -0.002 0.000 1.246 199 G CA -0.228 44.894 45.100 0.037 0.000 0.795 199 G HN 0.312 nan 8.290 nan 0.000 0.627 200 S N 0.024 115.796 115.700 0.120 0.000 2.743 200 S HA 0.465 4.946 4.470 0.019 0.000 0.230 200 S C 1.278 175.951 174.600 0.122 0.000 0.950 200 S CA 0.839 59.120 58.200 0.134 0.000 0.976 200 S CB 0.540 63.835 63.200 0.158 0.000 0.779 200 S HN 1.994 nan 8.310 nan 0.000 0.487 201 G N 0.460 109.315 108.800 0.093 0.000 5.602 201 G HA2 0.219 4.190 3.960 0.019 0.000 0.197 201 G HA3 0.219 4.190 3.960 0.019 0.000 0.197 201 G C -0.200 174.746 174.900 0.076 0.000 0.705 201 G CA -0.434 44.725 45.100 0.098 0.000 0.662 201 G HN 0.238 nan 8.290 nan 0.000 0.365 202 S N 0.301 116.045 115.700 0.072 0.000 2.558 202 S HA 0.268 4.749 4.470 0.019 0.000 0.287 202 S C 1.892 176.536 174.600 0.074 0.000 1.321 202 S CA 0.927 59.163 58.200 0.060 0.000 1.048 202 S CB 1.059 64.303 63.200 0.074 0.000 0.844 202 S HN 0.687 nan 8.310 nan 0.000 0.512 203 T N -1.104 113.482 114.554 0.053 0.000 3.015 203 T HA 0.167 4.528 4.350 0.019 0.000 0.250 203 T C 0.144 174.876 174.700 0.054 0.000 1.057 203 T CA -0.041 62.090 62.100 0.052 0.000 1.066 203 T CB 0.149 69.038 68.868 0.035 0.000 0.959 203 T HN 0.506 nan 8.240 nan 0.000 0.488 204 D N 0.294 120.726 120.400 0.053 0.000 2.375 204 D HA 0.595 5.246 4.640 0.019 0.000 0.247 204 D C 0.749 177.105 176.300 0.093 0.000 1.061 204 D CA -0.380 53.654 54.000 0.056 0.000 0.834 204 D CB 2.262 43.082 40.800 0.033 0.000 1.247 204 D HN 0.135 nan 8.370 nan 0.000 0.489 205 A N 2.500 125.381 122.820 0.103 0.000 2.168 205 A HA -0.101 4.231 4.320 0.019 0.000 0.215 205 A C 2.003 179.694 177.584 0.178 0.000 1.152 205 A CA 1.405 53.542 52.037 0.166 0.000 0.716 205 A CB -0.376 18.671 19.000 0.077 0.000 0.794 205 A HN 0.610 nan 8.150 nan 0.000 0.465 206 S N 0.013 115.769 115.700 0.094 0.000 2.387 206 S HA -0.223 4.258 4.470 0.019 0.000 0.230 206 S C 1.833 176.457 174.600 0.041 0.000 1.035 206 S CA 2.065 60.301 58.200 0.061 0.000 1.014 206 S CB -1.439 61.777 63.200 0.026 0.000 0.836 206 S HN 0.533 nan 8.310 nan 0.000 0.466 207 T N 1.982 116.543 114.554 0.012 0.000 2.620 207 T HA -0.161 4.200 4.350 0.019 0.000 0.267 207 T C 1.306 175.887 174.700 -0.197 0.000 1.044 207 T CA 1.908 63.943 62.100 -0.110 0.000 1.161 207 T CB -0.918 67.848 68.868 -0.169 0.000 0.862 207 T HN 0.455 nan 8.240 nan 0.000 0.438 208 F N 1.860 121.755 119.950 -0.092 0.000 2.065 208 F HA -0.106 4.432 4.527 0.019 0.000 0.298 208 F C 2.822 178.553 175.800 -0.115 0.000 1.112 208 F CA 1.178 59.137 58.000 -0.068 0.000 1.212 208 F CB -0.955 38.074 39.000 0.048 0.000 0.975 208 F HN 0.162 nan 8.300 nan 0.000 0.476 209 A N -0.746 122.156 122.820 0.138 0.000 1.908 209 A HA -0.280 4.051 4.320 0.019 0.000 0.218 209 A C 2.163 179.724 177.584 -0.039 0.000 1.181 209 A CA 1.859 53.940 52.037 0.074 0.000 0.627 209 A CB -0.962 18.086 19.000 0.081 0.000 0.818 209 A HN 0.496 nan 8.150 nan 0.000 0.445 210 Q N -0.742 119.001 119.800 -0.094 0.000 2.084 210 Q HA -0.145 4.207 4.340 0.019 0.000 0.202 210 Q C 2.228 178.066 176.000 -0.271 0.000 0.978 210 Q CA 1.527 57.239 55.803 -0.152 0.000 0.844 210 Q CB -0.304 28.352 28.738 -0.138 0.000 0.898 210 Q HN 0.641 nan 8.270 nan 0.000 0.426 211 A N 0.496 123.042 122.820 -0.456 0.000 1.898 211 A HA -0.129 4.202 4.320 0.019 0.000 0.216 211 A C 1.940 179.149 177.584 -0.625 0.000 1.181 211 A CA 1.031 52.555 52.037 -0.855 0.000 0.620 211 A CB -0.505 17.346 19.000 -1.915 0.000 0.819 211 A HN 0.444 nan 8.150 nan 0.000 0.442 212 I N -0.726 119.631 120.570 -0.356 0.000 2.315 212 I HA -0.190 3.991 4.170 0.019 0.000 0.248 212 I C 2.854 178.914 176.117 -0.094 0.000 1.117 212 I CA 1.339 62.631 61.300 -0.014 0.000 1.404 212 I CB -0.235 37.855 38.000 0.149 0.000 1.071 212 I HN 0.455 nan 8.210 nan 0.000 0.419 213 S N 1.027 116.512 115.700 -0.358 0.000 2.351 213 S HA -0.259 4.222 4.470 0.019 0.000 0.220 213 S C 1.773 176.254 174.600 -0.197 0.000 1.035 213 S CA 2.089 59.924 58.200 -0.609 0.000 1.031 213 S CB -0.311 62.642 63.200 -0.411 0.000 0.928 213 S HN 0.350 nan 8.310 nan 0.000 0.433 214 D N 0.910 121.235 120.400 -0.125 0.000 2.133 214 D HA -0.065 4.586 4.640 0.019 0.000 0.195 214 D C 2.297 178.655 176.300 0.096 0.000 0.997 214 D CA 1.507 55.487 54.000 -0.032 0.000 0.840 214 D CB -0.678 40.056 40.800 -0.110 0.000 0.947 214 D HN 0.454 nan 8.370 nan 0.000 0.452 215 S N 0.150 115.929 115.700 0.132 0.000 2.368 215 S HA -0.195 4.286 4.470 0.019 0.000 0.225 215 S C 1.885 176.747 174.600 0.438 0.000 1.030 215 S CA 1.093 59.490 58.200 0.329 0.000 0.999 215 S CB -0.092 63.347 63.200 0.400 0.000 0.844 215 S HN 0.127 nan 8.310 nan 0.000 0.459 216 R N 1.118 121.781 120.500 0.273 0.000 2.091 216 R HA -0.046 4.305 4.340 0.019 0.000 0.238 216 R C 1.809 178.191 176.300 0.136 0.000 1.136 216 R CA 1.460 57.551 56.100 -0.015 0.000 0.959 216 R CB -0.939 29.206 30.300 -0.259 0.000 0.856 216 R HN 0.456 nan 8.270 nan 0.000 0.437 217 F N -0.409 119.567 119.950 0.043 0.000 2.075 217 F HA -0.207 4.331 4.527 0.019 0.000 0.297 217 F C 1.981 177.838 175.800 0.095 0.000 1.113 217 F CA 1.775 59.807 58.000 0.054 0.000 1.218 217 F CB -0.190 38.824 39.000 0.023 0.000 0.984 217 F HN -0.137 nan 8.300 nan 0.000 0.472 218 V N -0.276 119.905 119.914 0.446 0.000 2.407 218 V HA -0.311 3.820 4.120 0.019 0.000 0.248 218 V C 2.085 178.324 176.094 0.241 0.000 1.055 218 V CA 1.754 64.233 62.300 0.299 0.000 1.049 218 V CB -1.018 30.930 31.823 0.208 0.000 0.662 218 V HN 0.331 nan 8.190 nan 0.000 0.455 219 F N 1.395 121.436 119.950 0.151 0.000 2.065 219 F HA -0.254 4.284 4.527 0.018 0.000 0.298 219 F C 2.272 178.116 175.800 0.072 0.000 1.112 219 F CA 2.313 60.396 58.000 0.138 0.000 1.212 219 F CB -0.328 38.790 39.000 0.197 0.000 0.975 219 F HN 0.222 nan 8.300 nan 0.000 0.476 220 D N -0.534 119.984 120.400 0.196 0.000 2.144 220 D HA -0.168 4.483 4.640 0.019 0.000 0.200 220 D C 2.363 178.670 176.300 0.012 0.000 0.978 220 D CA 1.419 55.449 54.000 0.050 0.000 0.833 220 D CB -0.356 40.387 40.800 -0.095 0.000 0.961 220 D HN 0.315 nan 8.370 nan 0.000 0.470 221 M N 0.182 119.799 119.600 0.029 0.000 2.117 221 M HA -0.029 4.462 4.480 0.019 0.000 0.262 221 M C 2.396 178.761 176.300 0.109 0.000 1.065 221 M CA 1.598 56.943 55.300 0.075 0.000 1.114 221 M CB -0.820 31.864 32.600 0.139 0.000 1.361 221 M HN -0.011 nan 8.290 nan 0.000 0.408 222 G N 0.758 109.599 108.800 0.069 0.000 2.631 222 G HA2 -0.279 3.692 3.960 0.019 0.000 0.219 222 G HA3 -0.279 3.692 3.960 0.019 0.000 0.219 222 G C 1.471 176.472 174.900 0.167 0.000 1.214 222 G CA 1.995 47.139 45.100 0.073 0.000 0.785 222 G HN 0.408 nan 8.290 nan 0.000 0.596 223 T N 0.329 114.919 114.554 0.060 0.000 2.684 223 T HA -0.118 4.243 4.350 0.019 0.000 0.267 223 T C 2.086 176.824 174.700 0.063 0.000 1.036 223 T CA 1.578 63.719 62.100 0.067 0.000 1.148 223 T CB -0.307 68.600 68.868 0.066 0.000 0.863 223 T HN 0.551 nan 8.240 nan 0.000 0.436 224 E N 0.731 120.965 120.200 0.056 0.000 2.086 224 E HA -0.174 4.188 4.350 0.019 0.000 0.200 224 E C 1.775 178.397 176.600 0.037 0.000 1.012 224 E CA 1.182 57.605 56.400 0.037 0.000 0.812 224 E CB -0.250 29.468 29.700 0.029 0.000 0.743 224 E HN 0.458 nan 8.360 nan 0.000 0.453 225 L N -0.801 120.473 121.223 0.085 0.000 2.610 225 L HA 0.114 4.466 4.340 0.019 0.000 0.232 225 L C 1.437 178.203 176.870 -0.175 0.000 1.149 225 L CA 0.522 55.382 54.840 0.032 0.000 0.872 225 L CB 0.245 42.424 42.059 0.201 0.000 0.992 225 L HN 0.497 nan 8.230 nan 0.000 0.447 226 G N -0.985 107.741 108.800 -0.125 0.000 2.184 226 G HA2 -0.245 3.727 3.960 0.019 0.000 0.206 226 G HA3 -0.245 3.727 3.960 0.019 0.000 0.206 226 G C 0.089 174.840 174.900 -0.249 0.000 0.995 226 G CA -0.700 44.273 45.100 -0.211 0.000 0.651 226 G HN 0.144 nan 8.290 nan 0.000 0.511 227 F N 1.054 120.990 119.950 -0.024 0.000 2.399 227 F HA 0.470 5.008 4.527 0.019 0.000 0.342 227 F C 0.923 176.705 175.800 -0.029 0.000 1.106 227 F CA -0.540 57.442 58.000 -0.030 0.000 1.196 227 F CB 0.885 39.857 39.000 -0.046 0.000 1.163 227 F HN 0.058 nan 8.300 nan 0.000 0.547 228 N N 4.006 122.818 118.700 0.187 0.000 2.739 228 N HA 0.061 4.813 4.740 0.019 0.000 0.266 228 N C -0.953 174.654 175.510 0.161 0.000 1.168 228 N CA -0.230 52.913 53.050 0.155 0.000 1.055 228 N CB -0.046 38.528 38.487 0.145 0.000 1.393 228 N HN 0.324 nan 8.380 nan 0.000 0.514 229 M N 3.636 123.237 119.600 0.002 0.000 2.193 229 M HA 0.087 4.578 4.480 0.019 0.000 0.342 229 M C 0.515 176.820 176.300 0.009 0.000 1.413 229 M CA 0.095 55.215 55.300 -0.300 0.000 1.191 229 M CB -0.116 31.888 32.600 -0.994 0.000 1.633 229 M HN 0.553 nan 8.290 nan 0.000 0.458 230 H N 2.275 121.415 119.070 0.117 0.000 3.182 230 H HA 0.475 5.042 4.556 0.019 0.000 0.254 230 H C -0.691 174.848 175.328 0.352 0.000 1.197 230 H CA -0.171 56.086 56.048 0.348 0.000 1.061 230 H CB 0.428 30.308 29.762 0.197 0.000 1.722 230 H HN 0.529 nan 8.280 nan 0.000 0.662 231 I N 2.120 122.675 120.570 -0.026 0.000 2.465 231 I HA 0.242 4.424 4.170 0.019 0.000 0.291 231 I C -1.201 174.995 176.117 0.132 0.000 1.014 231 I CA -1.234 60.055 61.300 -0.017 0.000 1.093 231 I CB 2.825 40.714 38.000 -0.185 0.000 1.267 231 I HN 0.005 nan 8.210 nan 0.000 0.431 232 L N 6.606 127.815 121.223 -0.024 0.000 2.343 232 L HA 0.532 4.884 4.340 0.019 0.000 0.278 232 L C -0.992 175.782 176.870 -0.160 0.000 0.996 232 L CA -0.025 54.720 54.840 -0.158 0.000 0.831 232 L CB 1.333 43.014 42.059 -0.630 0.000 1.232 232 L HN 0.440 nan 8.230 nan 0.000 0.413 233 D N 5.163 125.467 120.400 -0.160 0.000 2.392 233 D HA 0.210 4.861 4.640 0.019 0.000 0.228 233 D C 0.811 176.889 176.300 -0.369 0.000 1.074 233 D CA -0.391 53.490 54.000 -0.198 0.000 0.838 233 D CB 0.982 41.665 40.800 -0.196 0.000 1.067 233 D HN 0.669 nan 8.370 nan 0.000 0.511 234 I N 1.354 121.737 120.570 -0.311 0.000 3.752 234 I HA 0.381 4.562 4.170 0.019 0.000 0.313 234 I C 1.030 176.836 176.117 -0.518 0.000 1.304 234 I CA -0.294 60.617 61.300 -0.648 0.000 1.171 234 I CB -0.559 37.459 38.000 0.031 0.000 1.038 234 I HN 0.427 nan 8.210 nan 0.000 0.427 235 G N 1.119 109.746 108.800 -0.289 0.000 2.601 235 G HA2 -0.116 3.855 3.960 0.019 0.000 0.261 235 G HA3 -0.116 3.855 3.960 0.019 0.000 0.261 235 G C 0.037 175.064 174.900 0.211 0.000 1.289 235 G CA -0.281 44.796 45.100 -0.039 0.000 0.920 235 G HN 0.843 nan 8.290 nan 0.000 0.571 236 G N -3.343 105.550 108.800 0.156 0.000 3.217 236 G HA2 0.748 4.719 3.960 0.019 0.000 0.213 236 G HA3 0.748 4.719 3.960 0.019 0.000 0.213 236 G C 1.281 176.014 174.900 -0.278 0.000 1.294 236 G CA 1.054 46.296 45.100 0.236 0.000 0.987 236 G HN 2.587 nan 8.290 nan 0.000 0.584 237 G N -1.993 106.795 108.800 -0.020 0.000 2.176 237 G HA2 -0.169 3.802 3.960 0.019 0.000 0.232 237 G HA3 -0.169 3.802 3.960 0.019 0.000 0.232 237 G C 0.243 175.153 174.900 0.017 0.000 0.986 237 G CA 0.266 45.315 45.100 -0.084 0.000 0.643 237 G HN 0.671 nan 8.290 nan 0.000 0.522 238 F N 2.179 122.348 119.950 0.366 0.000 2.406 238 F HA 0.541 5.079 4.527 0.019 0.000 0.327 238 F C -1.175 174.820 175.800 0.325 0.000 1.153 238 F CA -2.356 55.863 58.000 0.366 0.000 1.218 238 F CB 0.025 39.273 39.000 0.413 0.000 1.215 238 F HN -0.125 nan 8.300 nan 0.000 0.570 239 P HA 0.183 nan 4.420 nan 0.000 0.275 239 P C 0.134 177.575 177.300 0.236 0.000 1.228 239 P CA -0.180 63.107 63.100 0.312 0.000 0.786 239 P CB 1.118 32.978 31.700 0.266 0.000 0.927 240 G N 0.581 109.460 108.800 0.131 0.000 3.228 240 G HA2 0.126 4.097 3.960 0.019 0.000 0.245 240 G HA3 0.126 4.097 3.960 0.019 0.000 0.245 240 G C 0.003 174.887 174.900 -0.025 0.000 1.051 240 G CA -0.018 45.070 45.100 -0.020 0.000 0.809 240 G HN 0.619 nan 8.290 nan 0.000 0.531 241 T N -2.251 112.329 114.554 0.044 0.000 2.786 241 T HA 0.435 4.796 4.350 0.019 0.000 0.283 241 T C 0.627 175.362 174.700 0.058 0.000 0.992 241 T CA -0.781 61.346 62.100 0.046 0.000 0.954 241 T CB 1.947 70.859 68.868 0.074 0.000 0.934 241 T HN 0.063 nan 8.240 nan 0.000 0.440 242 R N 1.831 122.355 120.500 0.041 0.000 2.346 242 R HA 0.079 4.430 4.340 0.019 0.000 0.208 242 R C 0.222 176.567 176.300 0.075 0.000 1.052 242 R CA 0.465 56.602 56.100 0.061 0.000 1.116 242 R CB -0.186 30.139 30.300 0.043 0.000 1.003 242 R HN 0.758 nan 8.270 nan 0.000 0.482 243 D N -1.149 119.297 120.400 0.076 0.000 2.760 243 D HA 0.118 4.769 4.640 0.019 0.000 0.314 243 D C -0.105 176.244 176.300 0.083 0.000 1.464 243 D CA -0.392 53.652 54.000 0.074 0.000 0.797 243 D CB -0.060 40.779 40.800 0.064 0.000 1.149 243 D HN 0.032 nan 8.370 nan 0.000 0.455 244 A N 1.313 124.192 122.820 0.098 0.000 2.296 244 A HA 0.506 4.837 4.320 0.019 0.000 0.264 244 A C -1.267 176.373 177.584 0.093 0.000 1.097 244 A CA -0.807 51.292 52.037 0.104 0.000 0.811 244 A CB 0.347 19.423 19.000 0.126 0.000 1.072 244 A HN -0.021 nan 8.150 nan 0.000 0.495 245 P HA -0.036 nan 4.420 nan 0.000 0.215 245 P C 0.228 177.573 177.300 0.075 0.000 1.157 245 P CA 0.605 63.748 63.100 0.073 0.000 0.863 245 P CB 0.050 31.790 31.700 0.067 0.000 0.787 246 L N 0.004 121.280 121.223 0.089 0.000 2.270 246 L HA 0.304 4.655 4.340 0.019 0.000 0.286 246 L C -0.139 176.802 176.870 0.119 0.000 1.059 246 L CA -0.818 54.078 54.840 0.092 0.000 0.839 246 L CB -0.270 41.850 42.059 0.101 0.000 1.221 246 L HN -0.305 nan 8.230 nan 0.000 0.431 247 K N 3.238 123.701 120.400 0.105 0.000 2.295 247 K HA 0.094 4.425 4.320 0.019 0.000 0.270 247 K C 0.788 177.495 176.600 0.179 0.000 1.011 247 K CA -0.046 56.325 56.287 0.141 0.000 0.953 247 K CB 0.339 32.901 32.500 0.102 0.000 0.956 247 K HN 0.458 nan 8.250 nan 0.000 0.477 248 F N 2.212 122.219 119.950 0.096 0.000 2.082 248 F HA -0.334 4.205 4.527 0.019 0.000 0.298 248 F C 1.336 177.129 175.800 -0.011 0.000 1.091 248 F CA 2.064 60.117 58.000 0.089 0.000 1.230 248 F CB -0.026 39.066 39.000 0.153 0.000 0.983 248 F HN 0.678 nan 8.300 nan 0.000 0.485 249 E N 0.341 120.477 120.200 -0.107 0.000 2.110 249 E HA -0.187 4.174 4.350 0.019 0.000 0.193 249 E C 2.114 178.573 176.600 -0.234 0.000 0.988 249 E CA 1.662 57.905 56.400 -0.261 0.000 0.804 249 E CB -0.421 29.222 29.700 -0.095 0.000 0.745 249 E HN 0.638 nan 8.360 nan 0.000 0.458 250 E N 0.599 120.727 120.200 -0.121 0.000 2.038 250 E HA -0.191 4.170 4.350 0.019 0.000 0.195 250 E C 2.219 178.720 176.600 -0.164 0.000 1.000 250 E CA 1.254 57.591 56.400 -0.105 0.000 0.803 250 E CB -0.436 29.241 29.700 -0.039 0.000 0.750 250 E HN 0.277 nan 8.360 nan 0.000 0.448 251 I N 1.874 122.336 120.570 -0.179 0.000 2.151 251 I HA -0.309 3.872 4.170 0.019 0.000 0.243 251 I C 2.726 178.597 176.117 -0.410 0.000 1.080 251 I CA 1.237 62.376 61.300 -0.267 0.000 1.339 251 I CB -0.533 37.349 38.000 -0.197 0.000 1.039 251 I HN 0.099 nan 8.210 nan 0.000 0.409 252 A N 0.994 123.452 122.820 -0.602 0.000 1.933 252 A HA -0.123 4.208 4.320 0.019 0.000 0.218 252 A C 2.437 179.789 177.584 -0.387 0.000 1.175 252 A CA 1.952 53.595 52.037 -0.657 0.000 0.628 252 A CB -1.361 17.084 19.000 -0.927 0.000 0.814 252 A HN 0.490 nan 8.150 nan 0.000 0.444 253 G N -0.667 107.959 108.800 -0.290 0.000 2.404 253 G HA2 -0.066 3.905 3.960 0.019 0.000 0.215 253 G HA3 -0.066 3.905 3.960 0.019 0.000 0.215 253 G C 1.512 176.334 174.900 -0.130 0.000 1.174 253 G CA 1.134 46.124 45.100 -0.182 0.000 0.780 253 G HN 0.298 nan 8.290 nan 0.000 0.537 254 V N 1.179 121.024 119.914 -0.115 0.000 2.295 254 V HA -0.172 3.959 4.120 0.019 0.000 0.246 254 V C 2.803 178.876 176.094 -0.035 0.000 1.049 254 V CA 1.630 63.899 62.300 -0.051 0.000 1.024 254 V CB -0.431 31.380 31.823 -0.020 0.000 0.648 254 V HN 0.380 nan 8.190 nan 0.000 0.447 255 I N 0.503 121.015 120.570 -0.098 0.000 2.151 255 I HA -0.323 3.858 4.170 0.019 0.000 0.243 255 I C 2.223 178.323 176.117 -0.029 0.000 1.080 255 I CA 2.331 63.604 61.300 -0.044 0.000 1.339 255 I CB -0.586 37.341 38.000 -0.121 0.000 1.039 255 I HN 0.412 nan 8.210 nan 0.000 0.409 256 N N 0.417 119.060 118.700 -0.094 0.000 2.188 256 N HA -0.161 4.590 4.740 0.019 0.000 0.184 256 N C 1.577 177.073 175.510 -0.024 0.000 1.018 256 N CA 0.967 53.975 53.050 -0.071 0.000 0.858 256 N CB -0.121 38.295 38.487 -0.119 0.000 0.989 256 N HN 0.332 nan 8.380 nan 0.000 0.426 257 N N 1.439 120.125 118.700 -0.024 0.000 2.043 257 N HA -0.148 4.603 4.740 0.019 0.000 0.193 257 N C 1.758 177.291 175.510 0.038 0.000 1.037 257 N CA 1.335 54.383 53.050 -0.004 0.000 0.851 257 N CB -0.668 37.813 38.487 -0.010 0.000 1.027 257 N HN 0.227 nan 8.380 nan 0.000 0.422 258 A N 1.248 124.122 122.820 0.091 0.000 1.883 258 A HA -0.121 4.210 4.320 0.019 0.000 0.217 258 A C 2.223 179.965 177.584 0.264 0.000 1.186 258 A CA 1.121 53.286 52.037 0.214 0.000 0.624 258 A CB -0.802 18.328 19.000 0.217 0.000 0.822 258 A HN 0.145 nan 8.150 nan 0.000 0.444 259 L N -0.230 121.100 121.223 0.179 0.000 1.971 259 L HA -0.198 4.153 4.340 0.019 0.000 0.215 259 L C 2.435 179.392 176.870 0.146 0.000 1.072 259 L CA 2.437 57.386 54.840 0.181 0.000 0.758 259 L CB -1.168 40.941 42.059 0.083 0.000 0.889 259 L HN 0.404 nan 8.230 nan 0.000 0.433 260 E N -0.768 119.470 120.200 0.062 0.000 2.153 260 E HA -0.228 4.133 4.350 0.019 0.000 0.194 260 E C 2.223 178.812 176.600 -0.020 0.000 0.988 260 E CA 1.128 57.540 56.400 0.021 0.000 0.811 260 E CB -0.198 29.499 29.700 -0.005 0.000 0.746 260 E HN 0.383 nan 8.360 nan 0.000 0.466 261 K N -0.678 119.682 120.400 -0.067 0.000 2.103 261 K HA -0.098 4.233 4.320 0.019 0.000 0.204 261 K C 1.089 177.480 176.600 -0.348 0.000 1.052 261 K CA 1.307 57.449 56.287 -0.243 0.000 0.945 261 K CB 0.012 32.290 32.500 -0.370 0.000 0.722 261 K HN 0.270 nan 8.250 nan 0.000 0.443 262 H N -2.607 116.462 119.070 -0.002 0.000 2.885 262 H HA 0.201 4.768 4.556 0.019 0.000 0.260 262 H C -0.554 174.546 175.328 -0.380 0.000 0.985 262 H CA 0.013 55.974 56.048 -0.144 0.000 1.210 262 H CB 0.728 30.457 29.762 -0.056 0.000 1.466 262 H HN -0.024 nan 8.280 nan 0.000 0.493 263 F N 1.568 121.539 119.950 0.036 0.000 2.708 263 F HA 0.289 4.827 4.527 0.019 0.000 0.344 263 F C -2.565 173.220 175.800 -0.025 0.000 1.447 263 F CA -2.546 55.430 58.000 -0.039 0.000 1.140 263 F CB 1.023 39.972 39.000 -0.084 0.000 1.657 263 F HN -0.154 nan 8.300 nan 0.000 0.598 264 P HA -0.002 nan 4.420 nan 0.000 0.261 264 P C -2.328 175.017 177.300 0.075 0.000 1.173 264 P CA -0.637 62.495 63.100 0.053 0.000 0.760 264 P CB -0.079 31.630 31.700 0.015 0.000 0.783 265 P HA -0.061 nan 4.420 nan 0.000 0.263 265 P C -0.332 177.007 177.300 0.065 0.000 1.162 265 P CA 1.081 64.218 63.100 0.062 0.000 0.758 265 P CB 0.329 32.054 31.700 0.042 0.000 0.773 266 D N 2.181 122.629 120.400 0.079 0.000 2.927 266 D HA 0.092 4.743 4.640 0.019 0.000 0.219 266 D C 0.935 177.286 176.300 0.085 0.000 1.248 266 D CA -0.520 53.528 54.000 0.081 0.000 0.861 266 D CB 1.543 42.406 40.800 0.105 0.000 1.677 266 D HN 0.100 nan 8.370 nan 0.000 0.511 267 L N 2.358 123.623 121.223 0.070 0.000 2.191 267 L HA -0.128 4.223 4.340 0.019 0.000 0.212 267 L C 2.084 179.002 176.870 0.080 0.000 1.103 267 L CA 0.864 55.744 54.840 0.067 0.000 0.769 267 L CB -0.160 41.928 42.059 0.049 0.000 0.908 267 L HN 0.273 nan 8.230 nan 0.000 0.438 268 K N 0.056 120.512 120.400 0.092 0.000 2.366 268 K HA 0.015 4.346 4.320 0.019 0.000 0.198 268 K C 0.523 177.243 176.600 0.199 0.000 1.044 268 K CA 0.315 56.667 56.287 0.108 0.000 0.973 268 K CB -0.036 32.530 32.500 0.110 0.000 0.767 268 K HN 0.133 nan 8.250 nan 0.000 0.475 269 L N 1.369 122.714 121.223 0.203 0.000 2.295 269 L HA 0.228 4.579 4.340 0.019 0.000 0.285 269 L C -0.827 176.158 176.870 0.192 0.000 1.035 269 L CA 0.092 55.081 54.840 0.248 0.000 0.806 269 L CB 1.817 44.007 42.059 0.218 0.000 1.214 269 L HN -0.154 nan 8.230 nan 0.000 0.426 270 T N 6.202 120.875 114.554 0.199 0.000 2.779 270 T HA 0.552 4.914 4.350 0.019 0.000 0.280 270 T C -0.169 174.571 174.700 0.066 0.000 0.987 270 T CA -0.374 61.809 62.100 0.139 0.000 0.966 270 T CB 0.823 69.790 68.868 0.166 0.000 0.933 270 T HN 0.305 nan 8.240 nan 0.000 0.442 271 I N 3.421 124.018 120.570 0.046 0.000 2.440 271 I HA 0.563 4.744 4.170 0.019 0.000 0.294 271 I C 0.270 176.430 176.117 0.072 0.000 0.995 271 I CA -0.807 60.492 61.300 -0.003 0.000 1.306 271 I CB 0.961 38.945 38.000 -0.027 0.000 1.407 271 I HN 0.322 nan 8.210 nan 0.000 0.501 272 V N 3.752 123.697 119.914 0.050 0.000 3.130 272 V HA 0.938 5.070 4.120 0.019 0.000 0.310 272 V C -0.203 175.985 176.094 0.156 0.000 1.158 272 V CA -0.499 61.880 62.300 0.131 0.000 1.029 272 V CB 2.416 34.229 31.823 -0.016 0.000 1.057 272 V HN 1.031 nan 8.190 nan 0.000 0.436 273 A N 1.888 124.873 122.820 0.275 0.000 2.524 273 A HA 0.905 5.236 4.320 0.019 0.000 0.289 273 A C -0.784 176.958 177.584 0.264 0.000 1.248 273 A CA -0.446 51.768 52.037 0.295 0.000 0.712 273 A CB 1.798 21.122 19.000 0.541 0.000 1.312 273 A HN 0.762 nan 8.150 nan 0.000 0.441 274 E N 0.709 121.084 120.200 0.292 0.000 3.729 274 E HA 0.211 4.572 4.350 0.019 0.000 0.195 274 E C -2.687 174.083 176.600 0.283 0.000 1.005 274 E CA -1.442 55.093 56.400 0.225 0.000 1.356 274 E CB 1.027 30.818 29.700 0.151 0.000 1.138 274 E HN 0.481 nan 8.360 nan 0.000 0.450 275 P HA 0.010 nan 4.420 nan 0.000 0.267 275 P C 0.274 177.780 177.300 0.344 0.000 1.205 275 P CA 0.426 63.780 63.100 0.425 0.000 0.765 275 P CB 2.040 33.805 31.700 0.109 0.000 0.828 276 G N 4.436 113.440 108.800 0.340 0.000 2.613 276 G HA2 -0.031 3.940 3.960 0.019 0.000 0.218 276 G HA3 -0.031 3.940 3.960 0.019 0.000 0.218 276 G C 1.330 176.377 174.900 0.246 0.000 1.508 276 G CA -0.167 45.024 45.100 0.153 0.000 0.788 276 G HN 0.510 nan 8.290 nan 0.000 0.603 277 R N -0.664 119.982 120.500 0.243 0.000 2.152 277 R HA -0.044 4.307 4.340 0.019 0.000 0.232 277 R C 2.166 178.578 176.300 0.187 0.000 1.117 277 R CA 1.442 57.652 56.100 0.184 0.000 0.981 277 R CB -1.069 29.375 30.300 0.241 0.000 0.870 277 R HN 0.382 nan 8.270 nan 0.000 0.451 278 Y N 1.551 121.941 120.300 0.150 0.000 2.029 278 Y HA -0.391 4.171 4.550 0.018 0.000 0.269 278 Y C 1.710 177.542 175.900 -0.114 0.000 1.201 278 Y CA 1.999 60.084 58.100 -0.025 0.000 1.115 278 Y CB -0.632 37.745 38.460 -0.139 0.000 0.945 278 Y HN 0.039 nan 8.280 nan 0.000 0.497 279 Y N -1.331 119.008 120.300 0.066 0.000 2.373 279 Y HA -0.097 4.464 4.550 0.018 0.000 0.293 279 Y C 2.302 178.146 175.900 -0.093 0.000 1.129 279 Y CA 1.521 59.585 58.100 -0.060 0.000 1.226 279 Y CB 0.122 38.595 38.460 0.021 0.000 1.000 279 Y HN 0.201 nan 8.280 nan 0.000 0.549 280 V N -5.381 114.599 119.914 0.110 0.000 3.480 280 V HA 0.416 4.548 4.120 0.019 0.000 0.263 280 V C 2.043 178.156 176.094 0.032 0.000 1.442 280 V CA 0.286 62.628 62.300 0.069 0.000 1.053 280 V CB -0.548 31.301 31.823 0.044 0.000 0.846 280 V HN 0.086 nan 8.190 nan 0.000 0.440 281 A N 2.804 125.629 122.820 0.009 0.000 1.887 281 A HA -0.329 4.002 4.320 0.019 0.000 0.225 281 A C 2.299 179.918 177.584 0.059 0.000 1.464 281 A CA 3.734 55.785 52.037 0.023 0.000 0.717 281 A CB -1.508 17.520 19.000 0.045 0.000 0.848 281 A HN 1.443 nan 8.150 nan 0.000 0.477 282 S N -0.819 114.909 115.700 0.048 0.000 2.701 282 S HA 0.508 4.989 4.470 0.019 0.000 0.220 282 S C 1.268 175.928 174.600 0.100 0.000 0.954 282 S CA 0.729 58.972 58.200 0.071 0.000 0.936 282 S CB -0.010 63.210 63.200 0.034 0.000 0.777 282 S HN 1.036 nan 8.310 nan 0.000 0.518 283 A N 0.290 123.203 122.820 0.155 0.000 2.132 283 A HA 0.496 4.827 4.320 0.019 0.000 0.213 283 A C 0.149 177.842 177.584 0.181 0.000 1.154 283 A CA 0.097 52.233 52.037 0.166 0.000 0.753 283 A CB -0.133 18.997 19.000 0.216 0.000 0.826 283 A HN 0.503 nan 8.150 nan 0.000 0.469 284 F N -0.260 119.702 119.950 0.021 0.000 2.482 284 F HA 0.528 5.066 4.527 0.019 0.000 0.331 284 F C 0.033 175.935 175.800 0.170 0.000 1.115 284 F CA -0.358 57.671 58.000 0.049 0.000 0.955 284 F CB 2.288 41.207 39.000 -0.136 0.000 1.136 284 F HN -0.223 nan 8.300 nan 0.000 0.452 285 T N 4.671 119.437 114.554 0.352 0.000 2.841 285 T HA 0.526 4.888 4.350 0.019 0.000 0.283 285 T C -1.398 173.438 174.700 0.227 0.000 1.000 285 T CA -0.510 61.750 62.100 0.266 0.000 0.977 285 T CB 1.653 70.588 68.868 0.113 0.000 0.979 285 T HN 0.338 nan 8.240 nan 0.000 0.446 286 L N 3.211 124.495 121.223 0.101 0.000 2.295 286 L HA 0.818 5.170 4.340 0.019 0.000 0.285 286 L C -0.418 176.356 176.870 -0.161 0.000 1.035 286 L CA -0.453 54.230 54.840 -0.261 0.000 0.806 286 L CB 0.755 42.602 42.059 -0.353 0.000 1.214 286 L HN 0.791 nan 8.230 nan 0.000 0.426 287 A N 4.929 127.499 122.820 -0.417 0.000 2.318 287 A HA 0.791 5.122 4.320 0.019 0.000 0.324 287 A C -1.315 176.299 177.584 0.049 0.000 1.170 287 A CA -0.527 51.360 52.037 -0.251 0.000 0.810 287 A CB 1.445 20.006 19.000 -0.732 0.000 1.198 287 A HN 0.523 nan 8.150 nan 0.000 0.484 288 V N 2.727 122.844 119.914 0.337 0.000 2.588 288 V HA 0.294 4.425 4.120 0.019 0.000 0.304 288 V C -0.330 175.818 176.094 0.090 0.000 1.042 288 V CA -0.781 61.677 62.300 0.263 0.000 0.877 288 V CB 2.089 34.096 31.823 0.306 0.000 0.996 288 V HN 1.009 nan 8.190 nan 0.000 0.425 289 N N 2.629 121.137 118.700 -0.320 0.000 2.488 289 N HA 0.300 5.052 4.740 0.019 0.000 0.274 289 N C -0.411 174.887 175.510 -0.354 0.000 1.111 289 N CA -0.217 52.368 53.050 -0.774 0.000 0.974 289 N CB 1.691 39.619 38.487 -0.930 0.000 1.089 289 N HN 0.587 nan 8.380 nan 0.000 0.465 290 V N 5.863 125.591 119.914 -0.310 0.000 2.415 290 V HA 0.162 4.293 4.120 0.019 0.000 0.267 290 V C 1.225 177.261 176.094 -0.096 0.000 1.042 290 V CA -0.105 62.121 62.300 -0.123 0.000 1.000 290 V CB -0.425 31.334 31.823 -0.108 0.000 1.015 290 V HN 0.743 nan 8.190 nan 0.000 0.478 291 I N 3.382 123.936 120.570 -0.027 0.000 3.728 291 I HA 0.678 4.860 4.170 0.019 0.000 0.307 291 I C 0.593 176.719 176.117 0.015 0.000 1.276 291 I CA 0.593 61.876 61.300 -0.029 0.000 1.285 291 I CB -0.017 37.960 38.000 -0.038 0.000 1.038 291 I HN 0.792 nan 8.210 nan 0.000 0.445 292 A N 1.318 124.201 122.820 0.104 0.000 2.582 292 A HA 0.631 4.963 4.320 0.019 0.000 0.297 292 A C -1.255 176.502 177.584 0.289 0.000 1.059 292 A CA -0.707 51.386 52.037 0.094 0.000 0.705 292 A CB 1.548 20.479 19.000 -0.116 0.000 1.279 292 A HN 0.189 nan 8.150 nan 0.000 0.404 293 K N 1.509 122.025 120.400 0.193 0.000 2.427 293 K HA 0.584 4.915 4.320 0.019 0.000 0.252 293 K C -1.448 175.260 176.600 0.180 0.000 0.931 293 K CA -0.457 55.990 56.287 0.267 0.000 0.793 293 K CB 1.765 34.403 32.500 0.230 0.000 1.211 293 K HN 0.725 nan 8.250 nan 0.000 0.426 294 K N 2.211 122.719 120.400 0.180 0.000 2.371 294 K HA 0.431 4.762 4.320 0.019 0.000 0.251 294 K C -1.167 175.459 176.600 0.043 0.000 0.934 294 K CA -0.921 55.421 56.287 0.092 0.000 0.798 294 K CB 2.378 34.933 32.500 0.092 0.000 1.204 294 K HN 0.247 nan 8.250 nan 0.000 0.427 295 V N 1.685 121.576 119.914 -0.039 0.000 2.417 295 V HA 0.325 4.456 4.120 0.019 0.000 0.291 295 V C 0.072 176.007 176.094 -0.265 0.000 1.024 295 V CA -0.861 61.278 62.300 -0.269 0.000 0.861 295 V CB 1.324 33.010 31.823 -0.229 0.000 0.985 295 V HN 0.911 nan 8.190 nan 0.000 0.436 296 T N 3.574 117.926 114.554 -0.337 0.000 2.771 296 T HA 0.589 4.950 4.350 0.019 0.000 0.281 296 T C -2.198 172.353 174.700 -0.249 0.000 0.982 296 T CA -2.014 59.951 62.100 -0.225 0.000 0.978 296 T CB 1.567 70.344 68.868 -0.153 0.000 0.930 296 T HN 0.411 nan 8.240 nan 0.000 0.447 312 Q N 1.643 121.423 119.800 -0.033 0.000 3.485 312 Q HA -0.024 4.328 4.340 0.019 0.000 0.311 312 Q C -0.477 175.416 176.000 -0.179 0.000 1.507 312 Q CA 1.247 56.954 55.803 -0.160 0.000 0.824 312 Q CB -0.270 28.437 28.738 -0.053 0.000 1.130 312 Q HN 0.614 nan 8.270 nan 0.000 0.512 313 S N 3.006 118.476 115.700 -0.382 0.000 2.569 313 S HA 0.803 5.284 4.470 0.019 0.000 0.280 313 S C -1.178 173.065 174.600 -0.594 0.000 1.111 313 S CA -0.668 57.345 58.200 -0.311 0.000 0.887 313 S CB 0.964 64.073 63.200 -0.150 0.000 1.095 313 S HN 0.458 nan 8.310 nan 0.000 0.476 314 F N 1.215 121.038 119.950 -0.213 0.000 2.546 314 F HA 0.608 5.146 4.527 0.018 0.000 0.320 314 F C -0.046 175.492 175.800 -0.436 0.000 1.076 314 F CA -0.812 56.954 58.000 -0.391 0.000 0.928 314 F CB 1.637 40.297 39.000 -0.567 0.000 1.189 314 F HN 0.219 nan 8.300 nan 0.000 0.465 315 M N 3.444 122.926 119.600 -0.197 0.000 2.181 315 M HA 0.401 4.892 4.480 0.019 0.000 0.323 315 M C -1.642 174.556 176.300 -0.169 0.000 1.004 315 M CA -0.424 54.804 55.300 -0.120 0.000 0.941 315 M CB 1.534 34.148 32.600 0.023 0.000 1.579 315 M HN 0.480 nan 8.290 nan 0.000 0.427 316 Y N 1.872 122.262 120.300 0.151 0.000 2.341 316 Y HA 0.491 5.052 4.550 0.018 0.000 0.337 316 Y C -0.995 174.921 175.900 0.028 0.000 1.014 316 Y CA -0.892 57.286 58.100 0.130 0.000 1.111 316 Y CB 1.292 39.797 38.460 0.076 0.000 1.194 316 Y HN 0.447 nan 8.280 nan 0.000 0.462 317 Y N 2.547 123.007 120.300 0.267 0.000 2.335 317 Y HA 0.540 5.101 4.550 0.017 0.000 0.338 317 Y C 0.107 176.063 175.900 0.093 0.000 0.977 317 Y CA -1.196 57.010 58.100 0.177 0.000 1.114 317 Y CB 1.330 39.836 38.460 0.077 0.000 1.182 317 Y HN 0.396 nan 8.280 nan 0.000 0.463 318 V N -0.313 119.693 119.914 0.154 0.000 3.181 318 V HA 0.612 4.743 4.120 0.019 0.000 0.314 318 V C -0.172 175.925 176.094 0.004 0.000 1.173 318 V CA -1.105 61.232 62.300 0.062 0.000 1.052 318 V CB 2.274 34.134 31.823 0.063 0.000 1.123 318 V HN 0.763 nan 8.190 nan 0.000 0.454 319 N N -0.363 118.322 118.700 -0.024 0.000 2.389 319 N HA 0.329 5.080 4.740 0.019 0.000 0.260 319 N C -0.694 174.788 175.510 -0.047 0.000 1.191 319 N CA -0.102 52.895 53.050 -0.089 0.000 0.885 319 N CB 0.178 38.619 38.487 -0.077 0.000 1.162 319 N HN 0.839 nan 8.380 nan 0.000 0.512 320 D N -1.485 118.929 120.400 0.023 0.000 2.583 320 D HA 0.762 5.413 4.640 0.019 0.000 0.248 320 D C -0.463 175.950 176.300 0.188 0.000 1.209 320 D CA -0.170 53.893 54.000 0.105 0.000 0.848 320 D CB 2.134 43.007 40.800 0.121 0.000 1.431 320 D HN 0.227 nan 8.370 nan 0.000 0.436 321 G N -0.837 108.145 108.800 0.303 0.000 2.435 321 G HA2 0.245 4.216 3.960 0.019 0.000 0.296 321 G HA3 0.245 4.216 3.960 0.019 0.000 0.296 321 G C 0.519 175.603 174.900 0.306 0.000 1.240 321 G CA 0.031 45.286 45.100 0.259 0.000 0.872 321 G HN 0.816 nan 8.290 nan 0.000 0.480 322 V N -1.806 118.207 119.914 0.166 0.000 3.305 322 V HA 0.119 4.251 4.120 0.019 0.000 0.269 322 V C 1.624 177.706 176.094 -0.020 0.000 1.157 322 V CA 1.537 63.876 62.300 0.066 0.000 1.157 322 V CB -1.154 30.606 31.823 -0.106 0.000 0.772 322 V HN 0.537 nan 8.190 nan 0.000 0.498 323 Y N 1.661 122.076 120.300 0.192 0.000 2.490 323 Y HA 0.575 5.136 4.550 0.018 0.000 0.281 323 Y C 1.865 177.889 175.900 0.207 0.000 1.174 323 Y CA 0.395 58.619 58.100 0.207 0.000 1.295 323 Y CB 0.096 38.740 38.460 0.308 0.000 1.062 323 Y HN 0.429 nan 8.280 nan 0.000 0.522 324 G N -1.379 107.600 108.800 0.297 0.000 3.407 324 G HA2 0.086 4.057 3.960 0.019 0.000 0.187 324 G HA3 0.086 4.057 3.960 0.019 0.000 0.187 324 G C 1.026 176.006 174.900 0.133 0.000 1.262 324 G CA 0.070 45.307 45.100 0.229 0.000 0.808 324 G HN 0.019 nan 8.290 nan 0.000 0.687 325 S N 0.237 115.961 115.700 0.039 0.000 2.447 325 S HA -0.002 4.480 4.470 0.019 0.000 0.233 325 S C 1.281 175.718 174.600 -0.271 0.000 1.006 325 S CA 0.898 59.037 58.200 -0.102 0.000 0.957 325 S CB -0.282 62.802 63.200 -0.194 0.000 0.773 325 S HN 0.318 nan 8.310 nan 0.000 0.507 326 F N 2.753 122.699 119.950 -0.006 0.000 2.701 326 F HA 0.180 4.717 4.527 0.017 0.000 0.295 326 F C 1.527 177.316 175.800 -0.018 0.000 1.165 326 F CA -0.675 57.294 58.000 -0.052 0.000 1.399 326 F CB -1.039 37.874 39.000 -0.145 0.000 0.996 326 F HN 0.256 nan 8.300 nan 0.000 0.513 327 N N 0.067 118.847 118.700 0.134 0.000 2.223 327 N HA -0.252 4.500 4.740 0.019 0.000 0.185 327 N C 2.013 177.627 175.510 0.173 0.000 1.016 327 N CA 1.339 54.485 53.050 0.159 0.000 0.863 327 N CB -1.025 37.616 38.487 0.256 0.000 0.983 327 N HN 0.403 nan 8.380 nan 0.000 0.429 328 C N 0.382 119.767 119.300 0.142 0.000 2.391 328 C HA -0.197 4.274 4.460 0.019 0.000 0.276 328 C C 2.375 177.416 174.990 0.085 0.000 1.191 328 C CA 0.482 59.570 59.018 0.116 0.000 1.808 328 C CB -1.753 26.048 27.740 0.102 0.000 2.095 328 C HN 0.561 nan 8.230 nan 0.000 0.478 329 I N 0.564 121.190 120.570 0.093 0.000 2.127 329 I HA -0.194 3.987 4.170 0.019 0.000 0.241 329 I C 2.827 178.926 176.117 -0.029 0.000 1.075 329 I CA 1.553 62.878 61.300 0.043 0.000 1.334 329 I CB -0.622 37.392 38.000 0.024 0.000 1.040 329 I HN 0.285 nan 8.210 nan 0.000 0.405 330 L N -0.200 120.960 121.223 -0.105 0.000 2.005 330 L HA -0.191 4.160 4.340 0.019 0.000 0.207 330 L C 2.500 179.206 176.870 -0.272 0.000 1.072 330 L CA 2.209 56.902 54.840 -0.245 0.000 0.744 330 L CB -1.756 40.026 42.059 -0.462 0.000 0.895 330 L HN 0.277 nan 8.230 nan 0.000 0.433 331 Y N -1.308 118.898 120.300 -0.157 0.000 2.503 331 Y HA 0.007 4.566 4.550 0.016 0.000 0.278 331 Y C 1.774 177.469 175.900 -0.341 0.000 1.111 331 Y CA 0.309 58.276 58.100 -0.221 0.000 1.270 331 Y CB 0.005 38.372 38.460 -0.155 0.000 1.063 331 Y HN 0.159 nan 8.280 nan 0.000 0.548 332 D N -1.507 118.822 120.400 -0.119 0.000 2.402 332 D HA 0.043 4.694 4.640 0.019 0.000 0.216 332 D C -0.083 176.130 176.300 -0.145 0.000 1.128 332 D CA 0.202 54.096 54.000 -0.177 0.000 0.833 332 D CB -0.235 40.555 40.800 -0.016 0.000 0.971 332 D HN 0.157 nan 8.370 nan 0.000 0.503 333 H N -1.443 117.643 119.070 0.027 0.000 2.822 333 H HA -0.202 4.366 4.556 0.019 0.000 0.295 333 H C 0.262 175.619 175.328 0.049 0.000 1.151 333 H CA 0.730 56.793 56.048 0.026 0.000 1.151 333 H CB -2.364 27.410 29.762 0.020 0.000 1.343 333 H HN 0.287 nan 8.280 nan 0.000 0.382 334 A N 0.845 123.746 122.820 0.135 0.000 2.477 334 A HA 0.476 4.807 4.320 0.019 0.000 0.246 334 A C 1.037 178.697 177.584 0.128 0.000 1.078 334 A CA 0.186 52.305 52.037 0.137 0.000 0.770 334 A CB 0.555 19.637 19.000 0.136 0.000 1.011 334 A HN 0.560 nan 8.150 nan 0.000 0.494 335 V N 1.688 121.680 119.914 0.129 0.000 2.581 335 V HA 0.829 4.960 4.120 0.019 0.000 0.303 335 V C -0.091 176.093 176.094 0.149 0.000 1.041 335 V CA -0.492 61.879 62.300 0.119 0.000 0.907 335 V CB 0.986 32.874 31.823 0.108 0.000 0.994 335 V HN 1.340 nan 8.190 nan 0.000 0.442 336 V N 2.342 122.349 119.914 0.154 0.000 2.864 336 V HA 0.807 4.938 4.120 0.019 0.000 0.314 336 V C -0.507 175.689 176.094 0.171 0.000 1.073 336 V CA -0.940 61.502 62.300 0.236 0.000 0.956 336 V CB 2.091 34.109 31.823 0.325 0.000 1.023 336 V HN 0.985 nan 8.190 nan 0.000 0.435 337 R N 3.163 123.749 120.500 0.144 0.000 2.409 337 R HA 0.511 4.862 4.340 0.019 0.000 0.313 337 R C -2.994 173.091 176.300 -0.358 0.000 0.953 337 R CA -2.190 53.811 56.100 -0.164 0.000 0.849 337 R CB 1.779 32.065 30.300 -0.024 0.000 1.171 337 R HN 0.604 nan 8.270 nan 0.000 0.458 338 P HA 0.162 nan 4.420 nan 0.000 0.276 338 P C -0.681 176.262 177.300 -0.595 0.000 1.264 338 P CA -0.499 62.047 63.100 -0.923 0.000 0.769 338 P CB 0.757 32.127 31.700 -0.550 0.000 0.840 339 L N 7.189 128.094 121.223 -0.530 0.000 2.307 339 L HA 0.508 4.859 4.340 0.019 0.000 0.284 339 L C -2.180 174.567 176.870 -0.206 0.000 1.023 339 L CA -2.454 52.235 54.840 -0.251 0.000 0.810 339 L CB 0.894 42.851 42.059 -0.170 0.000 1.231 339 L HN 0.209 nan 8.230 nan 0.000 0.423 340 P HA 0.167 nan 4.420 nan 0.000 0.276 340 P C -0.223 177.052 177.300 -0.041 0.000 1.230 340 P CA -0.475 62.577 63.100 -0.081 0.000 0.776 340 P CB 0.650 32.315 31.700 -0.058 0.000 0.888 341 Q N 2.596 122.394 119.800 -0.004 0.000 2.354 341 Q HA 0.021 4.372 4.340 0.019 0.000 0.203 341 Q C 0.343 176.351 176.000 0.014 0.000 0.933 341 Q CA 0.723 56.530 55.803 0.006 0.000 0.901 341 Q CB -0.251 28.498 28.738 0.019 0.000 1.007 341 Q HN 0.253 nan 8.270 nan 0.000 0.495 342 R N 2.082 122.597 120.500 0.024 0.000 2.537 342 R HA 0.002 4.353 4.340 0.019 0.000 0.281 342 R C -0.167 176.138 176.300 0.008 0.000 0.988 342 R CA 0.190 56.301 56.100 0.018 0.000 1.077 342 R CB 0.126 30.435 30.300 0.015 0.000 0.932 342 R HN 0.374 nan 8.270 nan 0.000 0.409 343 E N 4.928 125.133 120.200 0.008 0.000 2.414 343 E HA 0.056 4.417 4.350 0.019 0.000 0.263 343 E C -2.084 174.522 176.600 0.009 0.000 1.000 343 E CA -1.457 54.947 56.400 0.007 0.000 0.914 343 E CB 0.401 30.104 29.700 0.006 0.000 0.948 343 E HN 0.207 nan 8.360 nan 0.000 0.444 344 P HA -0.007 nan 4.420 nan 0.000 0.261 344 P C -0.962 176.344 177.300 0.011 0.000 1.183 344 P CA 0.102 63.209 63.100 0.012 0.000 0.761 344 P CB 0.266 31.974 31.700 0.013 0.000 0.785 345 I N 6.603 127.180 120.570 0.013 0.000 2.359 345 I HA 0.291 4.472 4.170 0.019 0.000 0.294 345 I C -1.971 174.151 176.117 0.010 0.000 0.987 345 I CA -3.200 58.107 61.300 0.012 0.000 1.225 345 I CB 0.832 38.842 38.000 0.016 0.000 1.366 345 I HN 0.275 nan 8.210 nan 0.000 0.466 346 P HA 0.050 nan 4.420 nan 0.000 0.262 346 P C -0.144 177.158 177.300 0.003 0.000 1.182 346 P CA 0.428 63.531 63.100 0.004 0.000 0.761 346 P CB 0.486 32.189 31.700 0.004 0.000 0.795 347 N N -1.318 117.380 118.700 -0.002 0.000 2.962 347 N HA -0.121 4.630 4.740 0.019 0.000 0.206 347 N C 0.185 175.688 175.510 -0.011 0.000 0.907 347 N CA 1.229 54.275 53.050 -0.006 0.000 1.029 347 N CB -1.357 37.129 38.487 -0.001 0.000 1.009 347 N HN 0.691 nan 8.380 nan 0.000 0.587 348 E N 1.898 122.095 120.200 -0.005 0.000 2.604 348 E HA -0.091 4.270 4.350 0.019 0.000 0.267 348 E C 0.354 176.933 176.600 -0.036 0.000 0.970 348 E CA 0.614 57.012 56.400 -0.003 0.000 0.956 348 E CB 0.554 30.260 29.700 0.010 0.000 0.939 348 E HN 0.027 nan 8.360 nan 0.000 0.465 349 K N 2.649 123.021 120.400 -0.048 0.000 2.276 349 K HA 0.262 4.593 4.320 0.019 0.000 0.283 349 K C -0.800 175.625 176.600 -0.292 0.000 1.044 349 K CA -0.858 55.313 56.287 -0.194 0.000 0.944 349 K CB 0.275 32.656 32.500 -0.199 0.000 1.012 349 K HN 0.437 nan 8.250 nan 0.000 0.472 350 L N 5.342 126.360 121.223 -0.342 0.000 2.346 350 L HA 0.444 4.795 4.340 0.019 0.000 0.276 350 L C -1.137 175.660 176.870 -0.121 0.000 1.006 350 L CA -0.567 54.195 54.840 -0.130 0.000 0.817 350 L CB 1.109 43.198 42.059 0.050 0.000 1.272 350 L HN 0.470 nan 8.230 nan 0.000 0.421 351 Y N 2.580 123.072 120.300 0.320 0.000 2.512 351 Y HA 0.578 5.139 4.550 0.019 0.000 0.348 351 Y C -2.208 173.671 175.900 -0.035 0.000 0.990 351 Y CA -3.348 54.905 58.100 0.255 0.000 1.033 351 Y CB 0.819 39.468 38.460 0.316 0.000 1.259 351 Y HN 0.455 nan 8.280 nan 0.000 0.461 352 P HA 0.024 nan 4.420 nan 0.000 0.260 352 P C -0.743 176.499 177.300 -0.097 0.000 1.172 352 P CA 0.474 63.307 63.100 -0.446 0.000 0.760 352 P CB 0.515 32.066 31.700 -0.250 0.000 0.773 353 S N 1.396 117.058 115.700 -0.063 0.000 2.549 353 S HA 0.557 5.038 4.470 0.019 0.000 0.280 353 S C -0.436 174.178 174.600 0.024 0.000 1.109 353 S CA -0.723 57.507 58.200 0.049 0.000 0.905 353 S CB 1.523 64.860 63.200 0.229 0.000 1.081 353 S HN 0.509 nan 8.310 nan 0.000 0.477 354 S N 0.594 116.290 115.700 -0.007 0.000 2.565 354 S HA 0.773 5.254 4.470 0.019 0.000 0.290 354 S C -0.284 174.256 174.600 -0.101 0.000 1.150 354 S CA -0.786 57.342 58.200 -0.120 0.000 1.058 354 S CB 1.435 64.543 63.200 -0.154 0.000 1.032 354 S HN 0.899 nan 8.310 nan 0.000 0.510 355 V N 2.473 122.245 119.914 -0.238 0.000 2.555 355 V HA 0.827 4.958 4.120 0.019 0.000 0.302 355 V C -1.966 173.874 176.094 -0.424 0.000 1.038 355 V CA -0.835 61.380 62.300 -0.142 0.000 0.887 355 V CB 1.008 32.860 31.823 0.048 0.000 0.991 355 V HN 0.981 nan 8.190 nan 0.000 0.434 356 W N 3.202 124.331 121.300 -0.286 0.000 2.844 356 W HA 0.820 5.490 4.660 0.016 0.000 0.340 356 W C 0.563 176.977 176.519 -0.176 0.000 1.093 356 W CA -0.196 56.968 57.345 -0.303 0.000 1.212 356 W CB 2.264 31.383 29.460 -0.569 0.000 1.422 356 W HN 0.962 nan 8.180 nan 0.000 0.515 357 G N 1.579 110.452 108.800 0.121 0.000 2.547 357 G HA2 0.422 4.394 3.960 0.019 0.000 0.291 357 G HA3 0.422 4.394 3.960 0.019 0.000 0.291 357 G C -1.927 173.042 174.900 0.116 0.000 1.211 357 G CA -1.109 44.034 45.100 0.071 0.000 0.950 357 G HN 0.255 nan 8.290 nan 0.000 0.504 358 P HA 0.040 nan 4.420 nan 0.000 0.224 358 P C 1.149 178.395 177.300 -0.090 0.000 1.157 358 P CA 0.530 63.474 63.100 -0.259 0.000 0.799 358 P CB 0.027 31.150 31.700 -0.962 0.000 0.809 359 T N -0.132 114.483 114.554 0.101 0.000 2.855 359 T HA -0.024 4.337 4.350 0.019 0.000 0.322 359 T C 1.149 176.006 174.700 0.261 0.000 1.088 359 T CA 0.278 62.567 62.100 0.315 0.000 1.104 359 T CB 0.109 69.238 68.868 0.435 0.000 0.996 359 T HN 0.063 nan 8.240 nan 0.000 0.549 360 C N 2.132 121.550 119.300 0.195 0.000 2.551 360 C HA 0.137 4.609 4.460 0.019 0.000 0.284 360 C C 0.881 175.978 174.990 0.178 0.000 1.329 360 C CA -0.426 58.675 59.018 0.137 0.000 1.683 360 C CB -1.501 26.267 27.740 0.046 0.000 1.730 360 C HN 0.724 nan 8.230 nan 0.000 0.591 361 D N -0.235 120.333 120.400 0.280 0.000 2.193 361 D HA 0.299 4.950 4.640 0.019 0.000 0.244 361 D C 1.253 177.718 176.300 0.275 0.000 1.064 361 D CA 0.054 54.237 54.000 0.305 0.000 0.845 361 D CB 1.599 42.687 40.800 0.479 0.000 1.148 361 D HN 0.223 nan 8.370 nan 0.000 0.464 362 G N 2.807 111.735 108.800 0.213 0.000 2.470 362 G HA2 -0.179 3.792 3.960 0.019 0.000 0.220 362 G HA3 -0.179 3.792 3.960 0.019 0.000 0.220 362 G C 1.161 176.246 174.900 0.308 0.000 1.121 362 G CA 0.314 45.552 45.100 0.230 0.000 0.766 362 G HN 0.470 nan 8.290 nan 0.000 0.553 363 L N 0.599 121.959 121.223 0.228 0.000 2.558 363 L HA 0.205 4.557 4.340 0.019 0.000 0.225 363 L C 0.782 177.726 176.870 0.122 0.000 1.128 363 L CA -0.052 54.875 54.840 0.145 0.000 0.868 363 L CB -0.034 42.067 42.059 0.071 0.000 1.006 363 L HN 0.079 nan 8.230 nan 0.000 0.454 364 D N 1.024 121.565 120.400 0.235 0.000 2.545 364 D HA 0.046 4.697 4.640 0.019 0.000 0.227 364 D C 0.016 176.408 176.300 0.154 0.000 1.150 364 D CA 0.188 54.311 54.000 0.206 0.000 1.046 364 D CB -0.033 40.989 40.800 0.369 0.000 1.098 364 D HN 0.256 nan 8.370 nan 0.000 0.502 365 Q N 2.430 122.181 119.800 -0.083 0.000 2.356 365 Q HA 0.405 4.756 4.340 0.019 0.000 0.270 365 Q C 0.132 175.866 176.000 -0.442 0.000 1.058 365 Q CA -0.686 54.852 55.803 -0.441 0.000 0.802 365 Q CB 1.639 29.945 28.738 -0.719 0.000 1.303 365 Q HN 0.326 nan 8.270 nan 0.000 0.444 366 I N 2.086 122.322 120.570 -0.556 0.000 2.927 366 I HA 0.174 4.355 4.170 0.019 0.000 0.268 366 I C -0.252 175.613 176.117 -0.420 0.000 1.153 366 I CA 0.292 61.252 61.300 -0.568 0.000 1.459 366 I CB 1.266 38.760 38.000 -0.844 0.000 1.149 366 I HN 0.325 nan 8.210 nan 0.000 0.443 367 V N 0.599 120.256 119.914 -0.428 0.000 2.777 367 V HA 0.199 4.331 4.120 0.019 0.000 0.306 367 V C 0.394 176.321 176.094 -0.280 0.000 1.112 367 V CA -0.509 61.641 62.300 -0.250 0.000 0.917 367 V CB 2.547 34.284 31.823 -0.143 0.000 1.018 367 V HN 0.014 nan 8.190 nan 0.000 0.426 368 E N 3.093 123.193 120.200 -0.167 0.000 2.127 368 E HA 0.197 4.558 4.350 0.019 0.000 0.191 368 E C 0.698 177.244 176.600 -0.090 0.000 0.964 368 E CA 0.710 57.007 56.400 -0.172 0.000 0.832 368 E CB 0.473 30.105 29.700 -0.113 0.000 0.790 368 E HN 0.550 nan 8.360 nan 0.000 0.465 369 R N -0.226 120.258 120.500 -0.026 0.000 2.695 369 R HA 0.208 4.559 4.340 0.019 0.000 0.288 369 R C -1.917 174.389 176.300 0.009 0.000 1.344 369 R CA -0.341 55.734 56.100 -0.041 0.000 1.005 369 R CB 0.638 30.905 30.300 -0.056 0.000 1.233 369 R HN -0.023 nan 8.270 nan 0.000 0.442 370 Y N 2.055 122.277 120.300 -0.129 0.000 2.462 370 Y HA 0.358 4.919 4.550 0.019 0.000 0.346 370 Y C -1.130 174.685 175.900 -0.142 0.000 0.976 370 Y CA -0.860 57.205 58.100 -0.059 0.000 1.044 370 Y CB 1.393 39.861 38.460 0.012 0.000 1.230 370 Y HN 0.423 nan 8.280 nan 0.000 0.455 371 Y N 5.791 126.008 120.300 -0.138 0.000 2.496 371 Y HA 0.387 4.949 4.550 0.019 0.000 0.334 371 Y C -0.550 175.471 175.900 0.201 0.000 1.080 371 Y CA 0.546 58.660 58.100 0.023 0.000 1.355 371 Y CB 0.299 38.691 38.460 -0.115 0.000 1.193 371 Y HN 0.373 nan 8.280 nan 0.000 0.523 372 L N 6.619 128.028 121.223 0.311 0.000 2.388 372 L HA 0.521 4.872 4.340 0.019 0.000 0.264 372 L C -2.326 174.717 176.870 0.290 0.000 0.998 372 L CA -2.552 52.464 54.840 0.293 0.000 0.817 372 L CB 2.487 44.717 42.059 0.284 0.000 1.338 372 L HN 0.397 nan 8.230 nan 0.000 0.414 373 P HA -0.092 nan 4.420 nan 0.000 0.269 373 P C -0.780 176.631 177.300 0.186 0.000 1.211 373 P CA -0.084 63.116 63.100 0.166 0.000 0.781 373 P CB 0.471 32.215 31.700 0.073 0.000 0.877 374 E N 1.699 122.018 120.200 0.199 0.000 2.366 374 E HA 0.094 4.455 4.350 0.019 0.000 0.266 374 E C -0.314 176.183 176.600 -0.172 0.000 1.015 374 E CA -0.207 56.109 56.400 -0.141 0.000 0.906 374 E CB 0.165 29.734 29.700 -0.218 0.000 0.979 374 E HN 0.196 nan 8.360 nan 0.000 0.443 375 M N 2.679 122.124 119.600 -0.257 0.000 2.573 375 M HA 0.340 4.831 4.480 0.019 0.000 0.309 375 M C -0.353 175.845 176.300 -0.170 0.000 1.202 375 M CA -0.772 54.326 55.300 -0.336 0.000 0.975 375 M CB 1.587 33.640 32.600 -0.911 0.000 1.600 375 M HN 0.474 nan 8.290 nan 0.000 0.479 376 Q N 0.877 120.590 119.800 -0.144 0.000 2.356 376 Q HA 0.472 4.823 4.340 0.019 0.000 0.270 376 Q C -0.925 175.034 176.000 -0.068 0.000 1.058 376 Q CA -0.832 54.934 55.803 -0.063 0.000 0.802 376 Q CB 2.382 31.094 28.738 -0.044 0.000 1.303 376 Q HN 0.503 nan 8.270 nan 0.000 0.444 377 V N 1.722 121.624 119.914 -0.020 0.000 2.678 377 V HA 0.059 4.190 4.120 0.019 0.000 0.304 377 V C 1.449 177.493 176.094 -0.084 0.000 1.086 377 V CA 2.339 64.615 62.300 -0.040 0.000 1.246 377 V CB -0.142 31.675 31.823 -0.010 0.000 0.861 377 V HN 1.118 nan 8.190 nan 0.000 0.491 378 G N 3.134 111.839 108.800 -0.158 0.000 2.213 378 G HA2 -0.165 3.806 3.960 0.019 0.000 0.226 378 G HA3 -0.165 3.806 3.960 0.019 0.000 0.226 378 G C 0.102 174.844 174.900 -0.263 0.000 0.992 378 G CA 0.167 45.152 45.100 -0.191 0.000 0.632 378 G HN 0.660 nan 8.290 nan 0.000 0.511 379 E N -1.233 118.829 120.200 -0.230 0.000 2.622 379 E HA 0.544 4.905 4.350 0.019 0.000 0.255 379 E C -0.570 175.812 176.600 -0.364 0.000 1.313 379 E CA -0.532 55.757 56.400 -0.187 0.000 1.011 379 E CB 0.665 30.300 29.700 -0.108 0.000 1.173 379 E HN 0.297 nan 8.360 nan 0.000 0.601 380 W N 0.566 121.830 121.300 -0.060 0.000 2.839 380 W HA 0.413 5.084 4.660 0.019 0.000 0.334 380 W C -0.993 175.466 176.519 -0.101 0.000 1.064 380 W CA -0.428 56.886 57.345 -0.052 0.000 1.236 380 W CB 0.997 30.440 29.460 -0.028 0.000 1.405 380 W HN 0.182 nan 8.180 nan 0.000 0.478 381 L N 4.163 125.464 121.223 0.129 0.000 2.317 381 L HA 0.589 4.940 4.340 0.019 0.000 0.281 381 L C -0.293 176.540 176.870 -0.062 0.000 1.024 381 L CA -0.925 53.883 54.840 -0.053 0.000 0.810 381 L CB 1.037 43.038 42.059 -0.096 0.000 1.240 381 L HN 0.223 nan 8.230 nan 0.000 0.427 382 L N 2.724 123.797 121.223 -0.250 0.000 2.325 382 L HA 0.513 4.864 4.340 0.019 0.000 0.278 382 L C -1.164 175.408 176.870 -0.496 0.000 1.023 382 L CA -0.401 54.316 54.840 -0.206 0.000 0.811 382 L CB 1.457 43.441 42.059 -0.126 0.000 1.249 382 L HN 0.370 nan 8.230 nan 0.000 0.431 383 F N 0.826 120.794 119.950 0.030 0.000 2.427 383 F HA 0.382 4.921 4.527 0.020 0.000 0.348 383 F C 0.519 176.361 175.800 0.070 0.000 1.125 383 F CA -0.622 57.421 58.000 0.072 0.000 0.989 383 F CB 1.460 40.564 39.000 0.173 0.000 1.165 383 F HN 0.465 nan 8.300 nan 0.000 0.442 384 E N 1.275 121.568 120.200 0.155 0.000 2.322 384 E HA 0.201 4.562 4.350 0.019 0.000 0.257 384 E C -0.700 176.008 176.600 0.180 0.000 1.155 384 E CA -0.612 55.877 56.400 0.148 0.000 0.936 384 E CB 0.396 30.149 29.700 0.089 0.000 1.130 384 E HN 0.462 nan 8.360 nan 0.000 0.465 385 D N 0.637 121.131 120.400 0.157 0.000 2.705 385 D HA -0.174 4.477 4.640 0.019 0.000 0.240 385 D C -0.401 175.990 176.300 0.152 0.000 1.137 385 D CA 0.760 54.844 54.000 0.141 0.000 0.677 385 D CB -0.481 40.394 40.800 0.125 0.000 1.049 385 D HN 0.381 nan 8.370 nan 0.000 0.427 386 M N -0.704 119.011 119.600 0.193 0.000 2.778 386 M HA 0.207 4.699 4.480 0.019 0.000 0.359 386 M C 1.837 178.139 176.300 0.003 0.000 1.216 386 M CA 0.030 55.426 55.300 0.160 0.000 0.935 386 M CB 0.836 33.595 32.600 0.266 0.000 1.330 386 M HN 0.135 nan 8.290 nan 0.000 0.516 387 G N 1.021 109.798 108.800 -0.037 0.000 2.408 387 G HA2 0.123 4.094 3.960 0.019 0.000 0.217 387 G HA3 0.123 4.094 3.960 0.019 0.000 0.217 387 G C 0.576 175.237 174.900 -0.397 0.000 1.150 387 G CA 0.476 45.397 45.100 -0.298 0.000 0.776 387 G HN 0.524 nan 8.290 nan 0.000 0.542 388 A N -1.156 121.537 122.820 -0.211 0.000 2.304 388 A HA 0.637 4.968 4.320 0.019 0.000 0.323 388 A C -0.218 177.249 177.584 -0.195 0.000 1.195 388 A CA -0.812 51.056 52.037 -0.281 0.000 0.826 388 A CB 0.236 19.164 19.000 -0.120 0.000 1.184 388 A HN 0.715 nan 8.150 nan 0.000 0.496 389 Y N 1.138 121.376 120.300 -0.104 0.000 3.305 389 Y HA -0.333 4.228 4.550 0.018 0.000 0.212 389 Y C 1.543 177.385 175.900 -0.097 0.000 1.248 389 Y CA 1.096 59.140 58.100 -0.093 0.000 1.359 389 Y CB -2.199 36.230 38.460 -0.051 0.000 1.407 389 Y HN 0.989 nan 8.280 nan 0.000 0.572 390 T N -5.374 109.121 114.554 -0.099 0.000 3.429 390 T HA 0.067 4.429 4.350 0.019 0.000 0.212 390 T C 1.643 176.286 174.700 -0.094 0.000 0.980 390 T CA 0.611 62.661 62.100 -0.084 0.000 1.201 390 T CB -0.813 67.992 68.868 -0.104 0.000 1.289 390 T HN 0.423 nan 8.240 nan 0.000 0.346 391 V N 3.013 122.801 119.914 -0.210 0.000 2.282 391 V HA -0.167 3.964 4.120 0.019 0.000 0.249 391 V C 2.777 178.818 176.094 -0.089 0.000 1.057 391 V CA 2.284 64.507 62.300 -0.128 0.000 1.032 391 V CB -2.037 29.654 31.823 -0.221 0.000 0.645 391 V HN 0.673 nan 8.190 nan 0.000 0.447 392 V N 0.148 119.982 119.914 -0.133 0.000 2.546 392 V HA -0.016 4.115 4.120 0.019 0.000 0.254 392 V C 2.419 178.471 176.094 -0.069 0.000 1.076 392 V CA 2.267 64.506 62.300 -0.101 0.000 1.087 392 V CB -1.794 29.957 31.823 -0.119 0.000 0.674 392 V HN 0.642 nan 8.190 nan 0.000 0.470 393 G N 0.607 109.377 108.800 -0.051 0.000 3.042 393 G HA2 0.135 4.107 3.960 0.019 0.000 0.212 393 G HA3 0.135 4.107 3.960 0.019 0.000 0.212 393 G C 0.752 175.658 174.900 0.011 0.000 1.166 393 G CA 0.593 45.648 45.100 -0.074 0.000 0.767 393 G HN 0.767 nan 8.290 nan 0.000 0.546 394 T N -0.552 114.031 114.554 0.049 0.000 2.900 394 T HA 0.477 4.839 4.350 0.019 0.000 0.307 394 T C 0.391 175.175 174.700 0.140 0.000 1.065 394 T CA 0.253 62.423 62.100 0.117 0.000 1.105 394 T CB 1.635 70.577 68.868 0.123 0.000 0.979 394 T HN 0.429 nan 8.240 nan 0.000 0.544 395 S N 0.164 115.994 115.700 0.217 0.000 2.667 395 S HA 0.593 5.074 4.470 0.019 0.000 0.292 395 S C 0.294 175.051 174.600 0.261 0.000 1.126 395 S CA -0.330 58.009 58.200 0.231 0.000 0.881 395 S CB 1.670 65.043 63.200 0.288 0.000 1.132 395 S HN 1.288 nan 8.310 nan 0.000 0.492 396 S N 0.765 116.595 115.700 0.216 0.000 2.562 396 S HA 0.316 4.798 4.470 0.019 0.000 0.246 396 S C -0.141 174.555 174.600 0.159 0.000 1.056 396 S CA -0.602 57.708 58.200 0.184 0.000 1.042 396 S CB -0.883 62.387 63.200 0.118 0.000 0.822 396 S HN 0.685 nan 8.310 nan 0.000 0.465 397 F N 3.634 123.605 119.950 0.035 0.000 2.579 397 F HA 0.055 4.586 4.527 0.007 0.000 0.397 397 F C 1.159 176.882 175.800 -0.129 0.000 1.027 397 F CA 0.915 58.841 58.000 -0.123 0.000 1.217 397 F CB -0.714 38.020 39.000 -0.443 0.000 0.986 397 F HN 0.697 nan 8.300 nan 0.000 0.551 398 N N 2.519 120.766 118.700 -0.754 0.000 2.965 398 N HA -0.214 4.537 4.740 0.019 0.000 0.232 398 N C 0.889 175.993 175.510 -0.677 0.000 0.913 398 N CA 0.627 53.209 53.050 -0.781 0.000 0.981 398 N CB -1.355 36.735 38.487 -0.660 0.000 1.077 398 N HN 1.313 nan 8.380 nan 0.000 0.589 399 G N -1.058 107.468 108.800 -0.457 0.000 2.279 399 G HA2 -0.299 3.673 3.960 0.019 0.000 0.223 399 G HA3 -0.299 3.673 3.960 0.019 0.000 0.223 399 G C 0.195 174.865 174.900 -0.383 0.000 1.015 399 G CA 0.125 44.957 45.100 -0.447 0.000 0.621 399 G HN 0.297 nan 8.290 nan 0.000 0.506 400 F N 2.176 122.121 119.950 -0.009 0.000 2.545 400 F HA 0.502 5.041 4.527 0.020 0.000 0.348 400 F C 1.067 176.909 175.800 0.068 0.000 1.163 400 F CA 0.038 58.063 58.000 0.042 0.000 1.331 400 F CB 0.537 39.577 39.000 0.066 0.000 1.138 400 F HN 0.032 nan 8.300 nan 0.000 0.602 401 Q N 0.949 120.914 119.800 0.276 0.000 2.399 401 Q HA 0.441 4.792 4.340 0.019 0.000 0.276 401 Q C -0.640 175.476 176.000 0.193 0.000 1.098 401 Q CA -0.921 54.994 55.803 0.187 0.000 0.827 401 Q CB 1.963 30.787 28.738 0.144 0.000 1.386 401 Q HN 0.707 nan 8.270 nan 0.000 0.443 402 S N -0.013 115.787 115.700 0.167 0.000 2.713 402 S HA 0.666 5.147 4.470 0.019 0.000 0.283 402 S C -2.398 172.303 174.600 0.168 0.000 1.161 402 S CA -1.421 56.882 58.200 0.171 0.000 0.999 402 S CB 0.367 63.668 63.200 0.169 0.000 1.039 402 S HN 0.261 nan 8.310 nan 0.000 0.548 403 P HA 0.154 nan 4.420 nan 0.000 0.262 403 P C -0.247 177.181 177.300 0.213 0.000 1.199 403 P CA 0.381 63.584 63.100 0.172 0.000 0.763 403 P CB -0.092 31.634 31.700 0.044 0.000 0.790 404 T N 4.160 118.805 114.554 0.152 0.000 2.934 404 T HA 0.036 4.397 4.350 0.019 0.000 0.321 404 T C 0.737 175.440 174.700 0.005 0.000 1.080 404 T CA 0.492 62.602 62.100 0.016 0.000 1.132 404 T CB -0.076 68.725 68.868 -0.112 0.000 1.039 404 T HN 0.186 nan 8.240 nan 0.000 0.543 405 I N 2.741 123.220 120.570 -0.151 0.000 2.336 405 I HA 0.333 4.514 4.170 0.019 0.000 0.292 405 I C -0.521 175.148 176.117 -0.747 0.000 0.991 405 I CA -0.784 60.366 61.300 -0.251 0.000 1.227 405 I CB 0.822 38.680 38.000 -0.236 0.000 1.366 405 I HN 0.579 nan 8.210 nan 0.000 0.466 406 Y N 5.033 125.191 120.300 -0.237 0.000 2.387 406 Y HA 0.446 5.007 4.550 0.019 0.000 0.330 406 Y C -0.595 175.029 175.900 -0.460 0.000 1.133 406 Y CA -0.439 57.475 58.100 -0.309 0.000 1.152 406 Y CB 1.211 39.601 38.460 -0.116 0.000 1.215 406 Y HN 0.334 nan 8.280 nan 0.000 0.466 407 Y N 1.417 121.779 120.300 0.102 0.000 2.352 407 Y HA 0.562 5.123 4.550 0.018 0.000 0.339 407 Y C -0.277 175.628 175.900 0.007 0.000 0.992 407 Y CA -1.057 57.040 58.100 -0.005 0.000 1.100 407 Y CB 1.734 40.179 38.460 -0.024 0.000 1.192 407 Y HN 0.376 nan 8.280 nan 0.000 0.458 408 V N 4.209 124.196 119.914 0.123 0.000 2.864 408 V HA 0.651 4.783 4.120 0.019 0.000 0.314 408 V C -1.389 174.736 176.094 0.051 0.000 1.073 408 V CA -0.852 61.490 62.300 0.070 0.000 0.956 408 V CB 2.146 33.989 31.823 0.034 0.000 1.023 408 V HN 0.563 nan 8.190 nan 0.000 0.435 409 V N 5.882 125.815 119.914 0.032 0.000 2.239 409 V HA 0.429 4.560 4.120 0.019 0.000 0.267 409 V C 0.588 176.690 176.094 0.013 0.000 1.056 409 V CA -0.035 62.275 62.300 0.017 0.000 0.830 409 V CB 0.845 32.673 31.823 0.008 0.000 1.090 409 V HN 1.063 nan 8.190 nan 0.000 0.459 410 S N 5.869 121.577 115.700 0.013 0.000 3.205 410 S HA 0.109 4.590 4.470 0.019 0.000 0.381 410 S C 1.053 175.660 174.600 0.012 0.000 1.122 410 S CA 0.700 58.907 58.200 0.012 0.000 1.485 410 S CB -0.532 62.676 63.200 0.014 0.000 1.058 410 S HN 1.118 nan 8.310 nan 0.000 0.570 411 G N 0.000 108.806 108.800 0.010 0.000 5.446 411 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 411 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 411 G CA 0.000 45.105 45.100 0.009 0.000 0.502 411 G HN 0.000 nan 8.290 nan 0.000 0.925