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 3h8a_1_D DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ A 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.616 174.600 0.026 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 2 K N 2.078 122.505 120.400 0.045 0.000 2.298 2 K HA 0.405 4.725 4.320 0.000 0.000 0.280 2 K C -0.006 176.622 176.600 0.047 0.000 1.032 2 K CA -0.278 56.031 56.287 0.037 0.000 0.958 2 K CB 0.728 33.246 32.500 0.031 0.000 0.978 2 K HN 0.511 nan 8.250 nan 0.000 0.472 3 I N 3.384 123.976 120.570 0.035 0.000 2.618 3 I HA -0.131 4.039 4.170 0.000 0.000 0.284 3 I C 1.411 177.552 176.117 0.040 0.000 1.146 3 I CA 0.065 61.390 61.300 0.041 0.000 1.425 3 I CB 0.590 38.606 38.000 0.027 0.000 1.383 3 I HN 0.534 nan 8.210 nan 0.000 0.562 4 V N 1.997 121.943 119.914 0.054 0.000 3.455 4 V HA 0.383 4.503 4.120 0.000 0.000 0.250 4 V C 0.524 176.633 176.094 0.025 0.000 1.230 4 V CA 0.411 62.733 62.300 0.036 0.000 1.105 4 V CB 0.112 31.954 31.823 0.032 0.000 0.850 4 V HN 0.723 nan 8.190 nan 0.000 0.461 5 K N 0.366 120.799 120.400 0.055 0.000 2.572 5 K HA 0.610 4.931 4.320 0.000 0.000 0.263 5 K C -2.137 174.518 176.600 0.092 0.000 0.932 5 K CA -0.420 55.887 56.287 0.034 0.000 0.838 5 K CB 2.959 35.434 32.500 -0.042 0.000 1.366 5 K HN 0.299 nan 8.250 nan 0.000 0.425 6 I N 4.257 124.857 120.570 0.050 0.000 2.478 6 I HA 0.339 4.509 4.170 0.000 0.000 0.287 6 I C -0.846 175.291 176.117 0.033 0.000 1.042 6 I CA -1.075 60.260 61.300 0.057 0.000 1.067 6 I CB 1.645 39.651 38.000 0.010 0.000 1.233 6 I HN 0.318 nan 8.210 nan 0.000 0.431 7 I N 5.111 125.716 120.570 0.058 0.000 2.362 7 I HA 0.536 4.706 4.170 0.000 0.000 0.289 7 I C 0.624 176.748 176.117 0.012 0.000 0.994 7 I CA -0.758 60.560 61.300 0.029 0.000 1.158 7 I CB 1.393 39.420 38.000 0.046 0.000 1.315 7 I HN 0.559 nan 8.210 nan 0.000 0.451 8 G N 6.088 114.883 108.800 -0.008 0.000 2.400 8 G HA2 0.828 4.788 3.960 0.000 0.000 0.333 8 G HA3 0.828 4.788 3.960 0.000 0.000 0.333 8 G C -0.607 174.287 174.900 -0.011 0.000 1.143 8 G CA -0.668 44.422 45.100 -0.017 0.000 0.914 8 G HN 0.689 nan 8.290 nan 0.000 0.480 9 R N 0.340 120.834 120.500 -0.011 0.000 2.739 9 R HA 0.523 4.863 4.340 0.000 0.000 0.271 9 R C -1.238 175.052 176.300 -0.016 0.000 1.010 9 R CA -0.910 55.186 56.100 -0.006 0.000 0.897 9 R CB 1.847 32.148 30.300 0.003 0.000 1.236 9 R HN 0.443 nan 8.270 nan 0.000 0.466 10 E N 3.332 123.525 120.200 -0.013 0.000 2.105 10 E HA 0.242 4.592 4.350 0.000 0.000 0.285 10 E C -0.228 176.354 176.600 -0.031 0.000 1.055 10 E CA -0.574 55.805 56.400 -0.035 0.000 0.843 10 E CB 0.582 30.270 29.700 -0.021 0.000 1.067 10 E HN 0.485 nan 8.360 nan 0.000 0.398 11 I N 0.787 121.325 120.570 -0.054 0.000 3.573 11 I HA 0.538 4.708 4.170 0.000 0.000 0.285 11 I C -0.649 175.416 176.117 -0.086 0.000 1.203 11 I CA -1.186 60.089 61.300 -0.041 0.000 1.033 11 I CB 1.280 39.266 38.000 -0.023 0.000 1.348 11 I HN 0.223 nan 8.210 nan 0.000 0.525 12 I N 2.406 122.944 120.570 -0.054 0.000 2.433 12 I HA 0.333 4.503 4.170 0.000 0.000 0.292 12 I C -0.636 175.454 176.117 -0.046 0.000 1.001 12 I CA -0.277 60.983 61.300 -0.066 0.000 1.119 12 I CB 1.083 39.082 38.000 -0.001 0.000 1.289 12 I HN 0.736 nan 8.210 nan 0.000 0.438 13 D N 3.510 123.874 120.400 -0.060 0.000 2.451 13 D HA 0.099 4.739 4.640 0.000 0.000 0.259 13 D C 1.010 177.295 176.300 -0.024 0.000 1.201 13 D CA -0.353 53.623 54.000 -0.041 0.000 1.028 13 D CB 0.640 41.410 40.800 -0.051 0.000 1.095 13 D HN 0.433 nan 8.370 nan 0.000 0.539 14 S N -0.933 114.753 115.700 -0.024 0.000 2.547 14 S HA -0.079 4.391 4.470 0.000 0.000 0.235 14 S C 1.325 175.916 174.600 -0.016 0.000 0.980 14 S CA 0.275 58.465 58.200 -0.016 0.000 0.941 14 S CB -0.373 62.814 63.200 -0.021 0.000 0.763 14 S HN 0.521 nan 8.310 nan 0.000 0.532 15 R N 0.286 120.771 120.500 -0.025 0.000 2.362 15 R HA 0.331 4.671 4.340 0.000 0.000 0.227 15 R C 1.350 177.652 176.300 0.004 0.000 0.905 15 R CA 0.364 56.453 56.100 -0.019 0.000 1.067 15 R CB 0.219 30.494 30.300 -0.043 0.000 1.078 15 R HN 0.516 nan 8.270 nan 0.000 0.516 16 G N 1.283 110.088 108.800 0.007 0.000 2.141 16 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 16 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 16 G C -0.416 174.504 174.900 0.033 0.000 0.982 16 G CA -0.090 45.032 45.100 0.037 0.000 0.662 16 G HN 0.398 nan 8.290 nan 0.000 0.527 17 N N 1.085 119.764 118.700 -0.034 0.000 2.456 17 N HA 0.572 5.312 4.740 0.000 0.000 0.296 17 N C -2.736 172.628 175.510 -0.243 0.000 1.102 17 N CA -1.816 51.168 53.050 -0.110 0.000 0.924 17 N CB 1.612 40.059 38.487 -0.066 0.000 1.186 17 N HN -0.017 nan 8.380 nan 0.000 0.492 18 P HA 0.003 nan 4.420 nan 0.000 0.266 18 P C -0.592 176.564 177.300 -0.239 0.000 1.193 18 P CA 0.322 63.131 63.100 -0.484 0.000 0.770 18 P CB 0.766 32.063 31.700 -0.671 0.000 0.836 19 T N 0.992 115.440 114.554 -0.177 0.000 2.816 19 T HA 0.389 4.739 4.350 0.000 0.000 0.299 19 T C -1.293 173.358 174.700 -0.082 0.000 1.230 19 T CA -0.588 61.448 62.100 -0.106 0.000 1.007 19 T CB 0.782 69.607 68.868 -0.073 0.000 1.289 19 T HN -0.064 nan 8.240 nan 0.000 0.508 20 V N 2.983 122.862 119.914 -0.058 0.000 2.432 20 V HA 0.488 4.608 4.120 0.000 0.000 0.275 20 V C 0.286 176.355 176.094 -0.042 0.000 1.043 20 V CA -0.351 61.922 62.300 -0.046 0.000 0.925 20 V CB 1.017 32.816 31.823 -0.039 0.000 0.985 20 V HN 0.823 nan 8.190 nan 0.000 0.466 21 E N 3.874 124.053 120.200 -0.035 0.000 2.212 21 E HA 0.763 5.113 4.350 0.000 0.000 0.268 21 E C -0.825 175.759 176.600 -0.026 0.000 0.902 21 E CA -0.743 55.639 56.400 -0.030 0.000 0.779 21 E CB 1.933 31.621 29.700 -0.020 0.000 1.172 21 E HN 0.799 nan 8.360 nan 0.000 0.409 22 A N 3.957 126.759 122.820 -0.030 0.000 2.371 22 A HA 0.488 4.808 4.320 0.000 0.000 0.311 22 A C -1.258 176.314 177.584 -0.020 0.000 1.068 22 A CA -0.836 51.187 52.037 -0.024 0.000 0.744 22 A CB 1.170 20.148 19.000 -0.037 0.000 1.239 22 A HN 0.725 nan 8.150 nan 0.000 0.435 23 E N 1.230 121.432 120.200 0.005 0.000 2.210 23 E HA 0.626 4.977 4.350 0.000 0.000 0.266 23 E C -1.378 175.229 176.600 0.011 0.000 0.883 23 E CA -0.899 55.490 56.400 -0.017 0.000 0.761 23 E CB 2.136 31.840 29.700 0.006 0.000 1.156 23 E HN 0.200 nan 8.360 nan 0.000 0.412 24 V N 3.552 123.416 119.914 -0.083 0.000 2.417 24 V HA 0.237 4.357 4.120 0.000 0.000 0.291 24 V C -0.473 175.538 176.094 -0.138 0.000 1.024 24 V CA -0.669 61.612 62.300 -0.031 0.000 0.861 24 V CB 1.174 32.978 31.823 -0.031 0.000 0.985 24 V HN 0.701 nan 8.190 nan 0.000 0.436 25 H N 5.531 124.606 119.070 0.009 0.000 2.469 25 H HA 0.654 5.210 4.556 0.000 0.000 0.342 25 H C -0.856 174.492 175.328 0.033 0.000 1.115 25 H CA -0.427 55.632 56.048 0.019 0.000 1.204 25 H CB 2.247 32.009 29.762 -0.001 0.000 1.492 25 H HN 0.428 nan 8.280 nan 0.000 0.499 26 L N 0.851 122.168 121.223 0.156 0.000 2.323 26 L HA 0.322 4.662 4.340 0.000 0.000 0.265 26 L C 0.597 177.552 176.870 0.140 0.000 1.012 26 L CA -1.001 53.929 54.840 0.150 0.000 0.820 26 L CB 2.008 44.175 42.059 0.179 0.000 1.334 26 L HN 0.519 nan 8.230 nan 0.000 0.427 27 E N 0.636 120.906 120.200 0.116 0.000 2.608 27 E HA 0.104 4.454 4.350 0.000 0.000 0.259 27 E C 0.960 177.609 176.600 0.080 0.000 0.951 27 E CA 1.277 57.723 56.400 0.077 0.000 0.945 27 E CB 0.326 30.068 29.700 0.070 0.000 0.916 27 E HN 0.827 nan 8.360 nan 0.000 0.477 28 G N 2.681 111.451 108.800 -0.050 0.000 2.195 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 28 G C 0.842 175.417 174.900 -0.541 0.000 0.984 28 G CA 0.255 45.214 45.100 -0.236 0.000 0.633 28 G HN 1.482 nan 8.290 nan 0.000 0.525 29 G N -1.417 107.179 108.800 -0.341 0.000 2.176 29 G HA2 -0.095 3.865 3.960 0.000 0.000 0.232 29 G HA3 -0.095 3.865 3.960 0.000 0.000 0.232 29 G C 0.384 175.125 174.900 -0.265 0.000 0.986 29 G CA 0.300 45.237 45.100 -0.272 0.000 0.643 29 G HN 1.283 nan 8.290 nan 0.000 0.522 30 F N 0.174 120.118 119.950 -0.009 0.000 2.563 30 F HA 0.528 5.055 4.527 0.000 0.000 0.363 30 F C 0.821 176.565 175.800 -0.093 0.000 1.123 30 F CA 0.102 58.072 58.000 -0.049 0.000 1.307 30 F CB 1.310 40.274 39.000 -0.060 0.000 1.115 30 F HN 0.138 nan 8.300 nan 0.000 0.592 31 V N 2.094 122.028 119.914 0.033 0.000 2.808 31 V HA 0.886 5.006 4.120 0.000 0.000 0.308 31 V C -0.536 175.481 176.094 -0.129 0.000 1.099 31 V CA -0.316 61.865 62.300 -0.198 0.000 0.920 31 V CB 1.889 33.506 31.823 -0.342 0.000 1.014 31 V HN 0.924 nan 8.190 nan 0.000 0.425 32 G N 5.307 114.012 108.800 -0.159 0.000 2.542 32 G HA2 0.724 4.685 3.960 0.000 0.000 0.311 32 G HA3 0.724 4.685 3.960 0.000 0.000 0.311 32 G C -1.307 173.529 174.900 -0.107 0.000 1.298 32 G CA -0.679 44.361 45.100 -0.099 0.000 0.973 32 G HN 0.946 nan 8.290 nan 0.000 0.487 33 M N 1.800 121.359 119.600 -0.069 0.000 2.386 33 M HA 0.734 5.214 4.480 0.000 0.000 0.293 33 M C -1.040 175.238 176.300 -0.037 0.000 1.120 33 M CA -0.585 54.684 55.300 -0.053 0.000 0.909 33 M CB 2.168 34.743 32.600 -0.041 0.000 1.661 33 M HN 0.847 nan 8.290 nan 0.000 0.452 34 A N 2.874 125.670 122.820 -0.041 0.000 2.594 34 A HA 1.005 5.325 4.320 0.000 0.000 0.291 34 A C -1.889 175.667 177.584 -0.047 0.000 1.105 34 A CA -0.467 51.544 52.037 -0.043 0.000 0.694 34 A CB 1.675 20.633 19.000 -0.070 0.000 1.291 34 A HN 1.077 nan 8.150 nan 0.000 0.410 35 A N -0.053 122.742 122.820 -0.041 0.000 2.413 35 A HA 0.879 5.199 4.320 0.000 0.000 0.307 35 A C 0.042 177.598 177.584 -0.046 0.000 1.087 35 A CA -0.038 51.976 52.037 -0.038 0.000 0.750 35 A CB 1.277 20.266 19.000 -0.019 0.000 1.296 35 A HN 2.436 nan 8.150 nan 0.000 0.423 36 A N 2.836 125.628 122.820 -0.046 0.000 2.366 36 A HA 0.704 5.024 4.320 0.000 0.000 0.272 36 A C -2.255 175.335 177.584 0.011 0.000 1.135 36 A CA -1.350 50.668 52.037 -0.032 0.000 0.804 36 A CB -0.260 18.718 19.000 -0.036 0.000 1.064 36 A HN 0.598 nan 8.150 nan 0.000 0.499 37 P HA 0.364 nan 4.420 nan 0.000 0.277 37 P C -0.416 176.900 177.300 0.027 0.000 1.271 37 P CA -0.383 62.750 63.100 0.055 0.000 0.795 37 P CB 1.303 33.069 31.700 0.111 0.000 1.101 38 S N -1.050 114.649 115.700 -0.002 0.000 2.614 38 S HA 0.569 5.039 4.470 0.000 0.000 0.275 38 S C -0.290 174.288 174.600 -0.035 0.000 1.161 38 S CA -0.668 57.524 58.200 -0.014 0.000 0.969 38 S CB 0.271 63.454 63.200 -0.027 0.000 1.059 38 S HN 0.624 nan 8.310 nan 0.000 0.482 39 G N 2.455 111.241 108.800 -0.023 0.000 2.406 39 G HA2 0.499 4.459 3.960 0.000 0.000 0.251 39 G HA3 0.499 4.459 3.960 0.000 0.000 0.251 39 G C 1.082 175.962 174.900 -0.034 0.000 1.271 39 G CA -0.021 45.057 45.100 -0.036 0.000 0.859 39 G HN 1.070 nan 8.290 nan 0.000 0.540 40 A N 2.067 124.845 122.820 -0.069 0.000 1.898 40 A HA 0.261 4.581 4.320 0.000 0.000 0.216 40 A C 1.552 179.179 177.584 0.071 0.000 1.181 40 A CA 1.257 53.247 52.037 -0.078 0.000 0.620 40 A CB -0.007 18.794 19.000 -0.331 0.000 0.819 40 A HN 0.575 nan 8.150 nan 0.000 0.442 41 S N -0.723 115.033 115.700 0.094 0.000 2.521 41 S HA 0.571 5.041 4.470 0.000 0.000 0.295 41 S C -0.414 174.219 174.600 0.054 0.000 1.098 41 S CA -0.265 57.999 58.200 0.106 0.000 0.999 41 S CB 1.810 65.101 63.200 0.151 0.000 1.034 41 S HN 0.608 nan 8.310 nan 0.000 0.483 42 T N -0.301 114.280 114.554 0.045 0.000 2.887 42 T HA 0.760 5.110 4.350 0.000 0.000 0.288 42 T C 0.357 175.077 174.700 0.033 0.000 1.021 42 T CA -0.892 61.228 62.100 0.034 0.000 1.000 42 T CB 1.442 70.329 68.868 0.031 0.000 1.034 42 T HN 0.603 nan 8.240 nan 0.000 0.467 43 G N 0.427 109.246 108.800 0.030 0.000 2.491 43 G HA2 0.333 4.293 3.960 0.000 0.000 0.242 43 G HA3 0.333 4.293 3.960 0.000 0.000 0.242 43 G C 1.047 175.968 174.900 0.035 0.000 1.266 43 G CA -0.079 45.039 45.100 0.031 0.000 0.844 43 G HN 0.862 nan 8.290 nan 0.000 0.571 44 S N 1.076 116.798 115.700 0.038 0.000 2.387 44 S HA -0.155 4.315 4.470 0.000 0.000 0.230 44 S C 2.170 176.792 174.600 0.038 0.000 1.035 44 S CA 1.526 59.748 58.200 0.038 0.000 1.014 44 S CB -0.083 63.142 63.200 0.042 0.000 0.836 44 S HN 0.523 nan 8.310 nan 0.000 0.466 45 R N 1.188 121.716 120.500 0.046 0.000 2.468 45 R HA 0.362 4.702 4.340 0.000 0.000 0.280 45 R C -0.017 176.311 176.300 0.046 0.000 0.963 45 R CA -0.074 56.055 56.100 0.047 0.000 1.083 45 R CB 0.281 30.619 30.300 0.064 0.000 1.200 45 R HN 0.491 nan 8.270 nan 0.000 0.541 46 E N 1.004 121.230 120.200 0.043 0.000 2.413 46 E HA 0.141 4.491 4.350 0.000 0.000 0.263 46 E C -0.024 176.597 176.600 0.036 0.000 1.015 46 E CA 0.010 56.436 56.400 0.043 0.000 0.916 46 E CB 0.661 30.385 29.700 0.040 0.000 0.947 46 E HN 0.248 nan 8.360 nan 0.000 0.440 47 A N 3.072 125.914 122.820 0.037 0.000 2.555 47 A HA -0.006 4.314 4.320 0.000 0.000 0.233 47 A C -0.168 177.433 177.584 0.028 0.000 1.060 47 A CA -0.167 51.887 52.037 0.029 0.000 0.759 47 A CB 0.142 19.162 19.000 0.033 0.000 0.995 47 A HN 0.472 nan 8.150 nan 0.000 0.506 48 L N 1.818 123.053 121.223 0.020 0.000 2.313 48 L HA 0.241 4.581 4.340 0.000 0.000 0.282 48 L C 0.809 177.693 176.870 0.023 0.000 1.092 48 L CA 0.125 54.977 54.840 0.020 0.000 0.831 48 L CB 0.754 42.820 42.059 0.012 0.000 1.159 48 L HN 0.809 nan 8.230 nan 0.000 0.442 49 E N 4.333 124.546 120.200 0.023 0.000 2.257 49 E HA 0.245 4.595 4.350 0.000 0.000 0.278 49 E C -0.673 175.939 176.600 0.019 0.000 1.049 49 E CA -0.686 55.726 56.400 0.020 0.000 0.876 49 E CB 0.962 30.671 29.700 0.014 0.000 1.035 49 E HN 0.391 nan 8.360 nan 0.000 0.419 50 L N 4.473 125.710 121.223 0.024 0.000 2.313 50 L HA 0.265 4.605 4.340 0.000 0.000 0.282 50 L C -0.469 176.412 176.870 0.019 0.000 1.092 50 L CA 0.165 55.022 54.840 0.027 0.000 0.831 50 L CB 0.284 42.369 42.059 0.044 0.000 1.159 50 L HN 0.568 nan 8.230 nan 0.000 0.442 51 R N 3.276 123.787 120.500 0.018 0.000 2.832 51 R HA 0.318 4.658 4.340 0.000 0.000 0.271 51 R C -0.151 176.164 176.300 0.026 0.000 0.996 51 R CA -0.922 55.188 56.100 0.016 0.000 0.977 51 R CB 1.325 31.633 30.300 0.013 0.000 1.168 51 R HN 0.565 nan 8.270 nan 0.000 0.482 52 D N 0.393 120.813 120.400 0.033 0.000 2.137 52 D HA 0.023 4.663 4.640 0.000 0.000 0.202 52 D C 1.117 177.442 176.300 0.041 0.000 0.970 52 D CA 1.509 55.534 54.000 0.041 0.000 0.837 52 D CB -0.022 40.810 40.800 0.053 0.000 0.981 52 D HN 0.924 nan 8.370 nan 0.000 0.475 53 G N 1.415 110.242 108.800 0.045 0.000 2.160 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 53 G C -0.126 174.801 174.900 0.044 0.000 1.008 53 G CA 0.380 45.505 45.100 0.042 0.000 0.724 53 G HN 0.359 nan 8.290 nan 0.000 0.514 54 D N 0.204 120.636 120.400 0.054 0.000 2.365 54 D HA 0.365 5.005 4.640 0.000 0.000 0.237 54 D C 1.597 177.928 176.300 0.052 0.000 1.190 54 D CA -0.652 53.377 54.000 0.049 0.000 0.867 54 D CB 0.568 41.401 40.800 0.054 0.000 1.050 54 D HN 0.017 nan 8.370 nan 0.000 0.491 55 K N 1.777 122.200 120.400 0.038 0.000 2.280 55 K HA -0.098 4.222 4.320 0.000 0.000 0.202 55 K C 1.512 178.126 176.600 0.024 0.000 1.047 55 K CA 0.319 56.627 56.287 0.034 0.000 0.942 55 K CB -0.185 32.330 32.500 0.026 0.000 0.739 55 K HN 0.279 nan 8.250 nan 0.000 0.457 56 S N 0.212 115.922 115.700 0.018 0.000 2.522 56 S HA 0.026 4.496 4.470 0.000 0.000 0.227 56 S C 0.262 174.849 174.600 -0.021 0.000 0.986 56 S CA 0.212 58.411 58.200 -0.002 0.000 0.929 56 S CB 0.186 63.385 63.200 -0.002 0.000 0.769 56 S HN 0.187 nan 8.310 nan 0.000 0.529 57 R N -0.349 120.158 120.500 0.013 0.000 2.502 57 R HA 0.341 4.681 4.340 0.000 0.000 0.300 57 R C -0.868 175.511 176.300 0.131 0.000 0.984 57 R CA -0.615 55.485 56.100 -0.000 0.000 0.882 57 R CB 0.662 31.014 30.300 0.087 0.000 1.180 57 R HN 0.246 nan 8.270 nan 0.000 0.444 58 F N 2.854 122.810 119.950 0.011 0.000 3.093 58 F HA -0.261 4.266 4.527 0.000 0.000 0.287 58 F C 0.180 175.988 175.800 0.013 0.000 0.882 58 F CA 0.448 58.455 58.000 0.012 0.000 1.063 58 F CB -1.288 37.719 39.000 0.011 0.000 1.097 58 F HN 0.638 nan 8.300 nan 0.000 0.604 59 L N -0.848 120.452 121.223 0.129 0.000 3.717 59 L HA -0.164 4.176 4.340 0.000 0.000 0.414 59 L C 1.390 178.317 176.870 0.095 0.000 1.228 59 L CA 1.473 56.369 54.840 0.093 0.000 0.918 59 L CB -1.790 40.320 42.059 0.085 0.000 1.865 59 L HN 1.075 nan 8.230 nan 0.000 0.922 60 G N -2.379 106.485 108.800 0.107 0.000 2.176 60 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 60 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 60 G C 0.869 175.821 174.900 0.087 0.000 0.979 60 G CA 0.362 45.514 45.100 0.086 0.000 0.641 60 G HN 0.259 nan 8.290 nan 0.000 0.530 61 K N 1.044 121.513 120.400 0.114 0.000 2.397 61 K HA 0.321 4.641 4.320 0.000 0.000 0.202 61 K C 1.534 178.130 176.600 -0.006 0.000 1.022 61 K CA 0.184 56.501 56.287 0.051 0.000 1.141 61 K CB 0.084 32.603 32.500 0.032 0.000 0.857 61 K HN 0.587 nan 8.250 nan 0.000 0.514 62 G N 0.986 109.831 108.800 0.074 0.000 2.474 62 G HA2 0.126 4.086 3.960 0.000 0.000 0.233 62 G HA3 0.126 4.086 3.960 0.000 0.000 0.233 62 G C 0.637 175.527 174.900 -0.018 0.000 1.278 62 G CA -0.102 45.022 45.100 0.040 0.000 0.861 62 G HN 0.121 nan 8.290 nan 0.000 0.567 63 V N -0.171 119.712 119.914 -0.053 0.000 2.940 63 V HA 0.227 4.347 4.120 0.000 0.000 0.366 63 V C 1.703 177.793 176.094 -0.007 0.000 1.353 63 V CA 0.534 62.814 62.300 -0.032 0.000 1.232 63 V CB -0.461 31.328 31.823 -0.057 0.000 1.278 63 V HN 0.871 nan 8.190 nan 0.000 0.546 64 T N -1.862 112.702 114.554 0.017 0.000 2.881 64 T HA -0.151 4.199 4.350 0.000 0.000 0.270 64 T C 1.636 176.349 174.700 0.021 0.000 1.068 64 T CA 1.695 63.810 62.100 0.024 0.000 1.131 64 T CB -0.364 68.530 68.868 0.042 0.000 0.871 64 T HN 0.572 nan 8.240 nan 0.000 0.479 65 K N 1.346 121.764 120.400 0.029 0.000 2.025 65 K HA 0.167 4.487 4.320 0.000 0.000 0.207 65 K C 2.890 179.514 176.600 0.040 0.000 1.049 65 K CA 1.176 57.486 56.287 0.039 0.000 0.933 65 K CB -0.513 32.016 32.500 0.049 0.000 0.714 65 K HN 0.434 nan 8.250 nan 0.000 0.438 66 A N 1.209 124.049 122.820 0.033 0.000 1.883 66 A HA -0.140 4.180 4.320 0.000 0.000 0.217 66 A C 2.413 179.993 177.584 -0.007 0.000 1.186 66 A CA 1.525 53.580 52.037 0.029 0.000 0.624 66 A CB -0.803 18.208 19.000 0.018 0.000 0.822 66 A HN 0.073 nan 8.150 nan 0.000 0.444 67 V N -0.119 119.787 119.914 -0.012 0.000 2.287 67 V HA -0.287 3.833 4.120 0.000 0.000 0.248 67 V C 3.067 179.140 176.094 -0.036 0.000 1.053 67 V CA 2.074 64.359 62.300 -0.024 0.000 1.027 67 V CB -1.236 30.578 31.823 -0.015 0.000 0.646 67 V HN 0.634 nan 8.190 nan 0.000 0.447 68 A N -0.180 122.625 122.820 -0.024 0.000 1.933 68 A HA -0.128 4.192 4.320 0.000 0.000 0.218 68 A C 2.432 179.968 177.584 -0.081 0.000 1.175 68 A CA 2.065 54.082 52.037 -0.034 0.000 0.628 68 A CB -0.759 18.236 19.000 -0.007 0.000 0.814 68 A HN 0.591 nan 8.150 nan 0.000 0.444 69 A N -0.441 122.319 122.820 -0.099 0.000 1.883 69 A HA -0.050 4.270 4.320 0.000 0.000 0.217 69 A C 2.249 179.630 177.584 -0.337 0.000 1.186 69 A CA 1.938 53.808 52.037 -0.278 0.000 0.624 69 A CB -1.019 17.850 19.000 -0.219 0.000 0.822 69 A HN 0.406 nan 8.150 nan 0.000 0.444 70 V N 0.972 120.770 119.914 -0.192 0.000 2.255 70 V HA -0.279 3.841 4.120 0.000 0.000 0.247 70 V C 2.310 178.329 176.094 -0.126 0.000 1.051 70 V CA 2.221 64.432 62.300 -0.149 0.000 1.018 70 V CB -0.947 30.825 31.823 -0.086 0.000 0.641 70 V HN 0.568 nan 8.190 nan 0.000 0.445 71 N N 0.256 118.899 118.700 -0.094 0.000 2.244 71 N HA -0.071 4.669 4.740 0.000 0.000 0.183 71 N C 1.415 176.880 175.510 -0.076 0.000 1.016 71 N CA 1.559 54.569 53.050 -0.068 0.000 0.866 71 N CB -0.224 38.236 38.487 -0.045 0.000 0.980 71 N HN 0.567 nan 8.380 nan 0.000 0.430 72 G N 1.461 110.199 108.800 -0.103 0.000 2.606 72 G HA2 0.049 4.010 3.960 0.000 0.000 0.213 72 G HA3 0.049 4.010 3.960 0.000 0.000 0.213 72 G C -1.299 173.526 174.900 -0.124 0.000 2.020 72 G CA 0.080 45.125 45.100 -0.092 0.000 0.814 72 G HN 0.128 nan 8.290 nan 0.000 0.685 73 P HA -0.042 nan 4.420 nan 0.000 0.215 73 P C 1.957 179.120 177.300 -0.229 0.000 1.153 73 P CA 1.106 64.097 63.100 -0.181 0.000 0.853 73 P CB 0.031 31.610 31.700 -0.202 0.000 0.788 74 I N 0.187 120.526 120.570 -0.385 0.000 2.142 74 I HA -0.236 3.934 4.170 0.000 0.000 0.240 74 I C 2.685 178.724 176.117 -0.130 0.000 1.078 74 I CA 1.649 62.790 61.300 -0.266 0.000 1.343 74 I CB -1.033 36.788 38.000 -0.298 0.000 1.046 74 I HN -0.097 nan 8.210 nan 0.000 0.405 75 A N 0.137 122.887 122.820 -0.117 0.000 1.908 75 A HA -0.286 4.034 4.320 0.000 0.000 0.218 75 A C 2.262 179.818 177.584 -0.046 0.000 1.181 75 A CA 1.797 53.795 52.037 -0.065 0.000 0.627 75 A CB -0.726 18.240 19.000 -0.057 0.000 0.818 75 A HN 0.509 nan 8.150 nan 0.000 0.445 76 Q N -0.972 118.796 119.800 -0.054 0.000 2.124 76 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 76 Q C 2.265 178.253 176.000 -0.020 0.000 0.977 76 Q CA 1.263 57.047 55.803 -0.032 0.000 0.850 76 Q CB -0.331 28.388 28.738 -0.031 0.000 0.901 76 Q HN 0.695 nan 8.270 nan 0.000 0.429 77 A N 0.081 122.887 122.820 -0.023 0.000 2.168 77 A HA -0.016 4.304 4.320 0.000 0.000 0.215 77 A C 1.723 179.306 177.584 -0.002 0.000 1.152 77 A CA 0.719 52.754 52.037 -0.004 0.000 0.716 77 A CB -0.060 18.946 19.000 0.009 0.000 0.794 77 A HN 0.262 nan 8.150 nan 0.000 0.465 78 L N -0.438 120.779 121.223 -0.010 0.000 2.575 78 L HA 0.200 4.540 4.340 0.000 0.000 0.228 78 L C -0.134 176.736 176.870 0.001 0.000 1.075 78 L CA -0.461 54.377 54.840 -0.004 0.000 0.867 78 L CB -0.003 42.051 42.059 -0.009 0.000 1.097 78 L HN 0.132 nan 8.230 nan 0.000 0.485 79 I N 1.683 122.252 120.570 -0.002 0.000 2.741 79 I HA 0.007 4.177 4.170 0.000 0.000 0.288 79 I C 1.533 177.653 176.117 0.006 0.000 1.192 79 I CA 1.284 62.585 61.300 0.003 0.000 1.426 79 I CB -0.363 37.636 38.000 -0.002 0.000 1.367 79 I HN 0.424 nan 8.210 nan 0.000 0.563 80 G N 5.545 114.352 108.800 0.011 0.000 2.241 80 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 80 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 80 G C 0.549 175.456 174.900 0.011 0.000 0.998 80 G CA -0.269 44.838 45.100 0.011 0.000 0.621 80 G HN 0.476 nan 8.290 nan 0.000 0.519 81 K N 1.165 121.571 120.400 0.010 0.000 2.168 81 K HA 0.409 4.729 4.320 0.000 0.000 0.258 81 K C -0.288 176.318 176.600 0.011 0.000 1.010 81 K CA -0.572 55.721 56.287 0.010 0.000 0.929 81 K CB 0.786 33.291 32.500 0.009 0.000 0.998 81 K HN 0.277 nan 8.250 nan 0.000 0.479 82 D N 0.716 121.121 120.400 0.008 0.000 2.316 82 D HA 0.197 4.837 4.640 0.000 0.000 0.245 82 D C 0.723 177.026 176.300 0.004 0.000 1.171 82 D CA -0.198 53.805 54.000 0.005 0.000 0.856 82 D CB 1.102 41.904 40.800 0.003 0.000 1.090 82 D HN 0.451 nan 8.370 nan 0.000 0.476 83 A N 4.739 127.558 122.820 -0.002 0.000 1.978 83 A HA -0.200 4.120 4.320 0.000 0.000 0.220 83 A C 1.915 179.503 177.584 0.006 0.000 1.170 83 A CA 1.336 53.371 52.037 -0.005 0.000 0.636 83 A CB -0.285 18.702 19.000 -0.023 0.000 0.810 83 A HN 0.653 nan 8.150 nan 0.000 0.448 84 K N -0.138 120.258 120.400 -0.007 0.000 2.209 84 K HA -0.116 4.204 4.320 0.000 0.000 0.204 84 K C 0.372 177.016 176.600 0.072 0.000 1.048 84 K CA 0.999 57.307 56.287 0.036 0.000 0.940 84 K CB -0.077 32.422 32.500 -0.002 0.000 0.729 84 K HN 0.388 nan 8.250 nan 0.000 0.451 85 D N 0.876 121.297 120.400 0.035 0.000 2.551 85 D HA -0.036 4.604 4.640 0.000 0.000 0.223 85 D C 0.903 177.219 176.300 0.026 0.000 1.144 85 D CA 0.076 54.092 54.000 0.026 0.000 1.025 85 D CB 0.644 41.452 40.800 0.013 0.000 1.085 85 D HN -0.014 nan 8.370 nan 0.000 0.506 86 Q N 2.941 122.761 119.800 0.033 0.000 2.050 86 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 86 Q C 1.815 177.820 176.000 0.007 0.000 0.980 86 Q CA 2.089 57.907 55.803 0.025 0.000 0.840 86 Q CB -0.289 28.455 28.738 0.011 0.000 0.898 86 Q HN 0.456 nan 8.270 nan 0.000 0.424 87 A N -0.242 122.577 122.820 -0.001 0.000 1.940 87 A HA -0.106 4.214 4.320 0.000 0.000 0.219 87 A C 2.280 179.865 177.584 0.003 0.000 1.176 87 A CA 1.794 53.829 52.037 -0.003 0.000 0.631 87 A CB -1.410 17.585 19.000 -0.008 0.000 0.814 87 A HN 0.570 nan 8.150 nan 0.000 0.446 88 G N -0.167 108.636 108.800 0.005 0.000 2.402 88 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 88 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 88 G C 1.395 176.301 174.900 0.010 0.000 1.162 88 G CA 1.010 46.115 45.100 0.007 0.000 0.777 88 G HN 0.357 nan 8.290 nan 0.000 0.539 89 I N 1.832 122.409 120.570 0.011 0.000 2.142 89 I HA -0.105 4.065 4.170 0.000 0.000 0.240 89 I C 2.248 178.373 176.117 0.013 0.000 1.078 89 I CA 1.206 62.513 61.300 0.011 0.000 1.343 89 I CB -0.959 37.047 38.000 0.010 0.000 1.046 89 I HN 0.103 nan 8.210 nan 0.000 0.405 90 D N 0.775 121.181 120.400 0.011 0.000 2.117 90 D HA -0.208 4.432 4.640 0.000 0.000 0.197 90 D C 2.174 178.485 176.300 0.019 0.000 0.987 90 D CA 1.122 55.130 54.000 0.013 0.000 0.829 90 D CB -0.157 40.647 40.800 0.007 0.000 0.961 90 D HN 0.322 nan 8.370 nan 0.000 0.460 91 K N 0.487 120.896 120.400 0.015 0.000 2.063 91 K HA -0.120 4.200 4.320 0.000 0.000 0.208 91 K C 2.294 178.909 176.600 0.025 0.000 1.048 91 K CA 0.742 57.039 56.287 0.016 0.000 0.928 91 K CB -0.154 32.352 32.500 0.010 0.000 0.713 91 K HN 0.077 nan 8.250 nan 0.000 0.442 92 I N 0.782 121.368 120.570 0.027 0.000 2.163 92 I HA -0.353 3.817 4.170 0.000 0.000 0.243 92 I C 2.482 178.636 176.117 0.062 0.000 1.085 92 I CA 1.500 62.822 61.300 0.037 0.000 1.347 92 I CB -0.152 37.865 38.000 0.028 0.000 1.044 92 I HN 0.284 nan 8.210 nan 0.000 0.408 93 M N -0.230 119.409 119.600 0.064 0.000 2.132 93 M HA -0.197 4.283 4.480 0.000 0.000 0.263 93 M C 2.395 178.773 176.300 0.130 0.000 1.065 93 M CA 1.910 57.277 55.300 0.111 0.000 1.122 93 M CB -0.376 32.272 32.600 0.080 0.000 1.365 93 M HN 0.194 nan 8.290 nan 0.000 0.411 94 I N 0.457 121.070 120.570 0.071 0.000 2.142 94 I HA -0.320 3.850 4.170 0.000 0.000 0.240 94 I C 1.932 178.065 176.117 0.026 0.000 1.078 94 I CA 1.351 62.676 61.300 0.043 0.000 1.343 94 I CB -0.453 37.560 38.000 0.023 0.000 1.046 94 I HN 0.247 nan 8.210 nan 0.000 0.405 95 D N 0.473 120.891 120.400 0.029 0.000 2.123 95 D HA -0.186 4.454 4.640 0.000 0.000 0.196 95 D C 2.001 178.315 176.300 0.024 0.000 0.992 95 D CA 1.125 55.136 54.000 0.018 0.000 0.833 95 D CB -0.353 40.459 40.800 0.019 0.000 0.954 95 D HN 0.157 nan 8.370 nan 0.000 0.455 96 L N 1.162 122.432 121.223 0.078 0.000 2.017 96 L HA -0.153 4.187 4.340 0.000 0.000 0.208 96 L C 1.817 178.696 176.870 0.016 0.000 1.073 96 L CA 1.802 56.724 54.840 0.136 0.000 0.745 96 L CB -0.516 41.713 42.059 0.283 0.000 0.894 96 L HN -0.001 nan 8.230 nan 0.000 0.432 97 D N -0.934 119.417 120.400 -0.081 0.000 2.104 97 D HA -0.196 4.444 4.640 0.000 0.000 0.194 97 D C 1.708 177.818 176.300 -0.316 0.000 0.994 97 D CA 1.678 55.358 54.000 -0.533 0.000 0.830 97 D CB 0.025 40.650 40.800 -0.292 0.000 0.959 97 D HN 0.537 nan 8.370 nan 0.000 0.452 98 G N 0.156 108.868 108.800 -0.148 0.000 2.212 98 G HA2 -0.283 3.677 3.960 0.000 0.000 0.266 98 G HA3 -0.283 3.677 3.960 0.000 0.000 0.266 98 G C 0.625 175.470 174.900 -0.092 0.000 0.978 98 G CA 1.282 46.322 45.100 -0.101 0.000 0.632 98 G HN 0.752 nan 8.290 nan 0.000 0.537 99 T N -1.805 112.684 114.554 -0.108 0.000 2.943 99 T HA 0.636 4.986 4.350 0.000 0.000 0.284 99 T C 1.470 176.139 174.700 -0.052 0.000 1.015 99 T CA 0.443 62.494 62.100 -0.081 0.000 1.042 99 T CB 1.940 70.751 68.868 -0.095 0.000 1.055 99 T HN 0.366 nan 8.240 nan 0.000 0.500 100 E N 2.184 122.361 120.200 -0.038 0.000 2.077 100 E HA -0.238 4.112 4.350 0.000 0.000 0.193 100 E C 1.011 177.601 176.600 -0.017 0.000 0.989 100 E CA 1.995 58.381 56.400 -0.024 0.000 0.800 100 E CB -0.662 29.027 29.700 -0.019 0.000 0.746 100 E HN 0.949 nan 8.360 nan 0.000 0.452 101 N N 0.211 118.900 118.700 -0.019 0.000 2.275 101 N HA 0.152 4.892 4.740 0.000 0.000 0.236 101 N C -0.518 174.986 175.510 -0.010 0.000 1.154 101 N CA -0.389 52.657 53.050 -0.008 0.000 0.866 101 N CB 0.295 38.780 38.487 -0.003 0.000 1.093 101 N HN -0.062 nan 8.380 nan 0.000 0.515 102 K N 0.049 120.433 120.400 -0.026 0.000 3.069 102 K HA -0.188 4.132 4.320 0.000 0.000 0.267 102 K C 0.504 177.086 176.600 -0.031 0.000 1.082 102 K CA 0.807 57.078 56.287 -0.027 0.000 0.782 102 K CB -1.935 30.573 32.500 0.013 0.000 1.230 102 K HN 0.597 nan 8.250 nan 0.000 0.488 103 S N -0.531 115.138 115.700 -0.051 0.000 2.603 103 S HA -0.037 4.433 4.470 0.000 0.000 0.220 103 S C 1.572 176.132 174.600 -0.067 0.000 0.967 103 S CA 0.528 58.704 58.200 -0.040 0.000 0.920 103 S CB 0.375 63.556 63.200 -0.032 0.000 0.773 103 S HN 0.433 nan 8.310 nan 0.000 0.529 104 K N 0.316 120.620 120.400 -0.160 0.000 2.044 104 K HA 0.097 4.417 4.320 0.000 0.000 0.204 104 K C 0.834 177.374 176.600 -0.101 0.000 1.045 104 K CA 1.092 57.236 56.287 -0.238 0.000 0.951 104 K CB -0.120 32.067 32.500 -0.521 0.000 0.738 104 K HN 0.418 nan 8.250 nan 0.000 0.443 105 F N 0.094 120.043 119.950 -0.002 0.000 2.656 105 F HA 0.331 4.858 4.527 -0.000 0.000 0.291 105 F C 0.803 176.599 175.800 -0.006 0.000 1.122 105 F CA 0.352 58.350 58.000 -0.004 0.000 1.427 105 F CB 0.294 39.290 39.000 -0.006 0.000 1.125 105 F HN 0.235 nan 8.300 nan 0.000 0.583 106 G N 0.191 109.080 108.800 0.150 0.000 2.907 106 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 106 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 106 G C 0.678 175.624 174.900 0.077 0.000 1.115 106 G CA -0.530 44.620 45.100 0.084 0.000 0.760 106 G HN 0.453 nan 8.290 nan 0.000 0.620 107 A N 1.920 124.768 122.820 0.047 0.000 2.019 107 A HA -0.068 4.252 4.320 0.000 0.000 0.219 107 A C 2.346 179.943 177.584 0.021 0.000 1.164 107 A CA 2.272 54.331 52.037 0.037 0.000 0.644 107 A CB -0.452 18.568 19.000 0.033 0.000 0.805 107 A HN 1.624 nan 8.150 nan 0.000 0.449 108 N N 1.229 119.940 118.700 0.019 0.000 2.166 108 N HA -0.076 4.664 4.740 0.000 0.000 0.186 108 N C 1.621 177.125 175.510 -0.010 0.000 1.019 108 N CA 1.902 54.951 53.050 -0.002 0.000 0.856 108 N CB -0.924 37.560 38.487 -0.004 0.000 0.993 108 N HN 0.371 nan 8.380 nan 0.000 0.426 109 A N 1.341 124.170 122.820 0.014 0.000 1.873 109 A HA 0.086 4.406 4.320 0.000 0.000 0.215 109 A C 2.445 180.025 177.584 -0.007 0.000 1.186 109 A CA 1.043 53.082 52.037 0.002 0.000 0.616 109 A CB -0.723 18.293 19.000 0.028 0.000 0.823 109 A HN 0.265 nan 8.150 nan 0.000 0.442 110 I N -0.367 120.220 120.570 0.029 0.000 2.252 110 I HA -0.201 3.969 4.170 0.000 0.000 0.245 110 I C 2.476 178.576 176.117 -0.028 0.000 1.102 110 I CA 0.885 62.199 61.300 0.023 0.000 1.385 110 I CB -0.237 37.805 38.000 0.069 0.000 1.064 110 I HN 0.340 nan 8.210 nan 0.000 0.414 111 L N 0.896 122.089 121.223 -0.050 0.000 2.056 111 L HA -0.196 4.144 4.340 0.000 0.000 0.207 111 L C 2.784 179.558 176.870 -0.161 0.000 1.078 111 L CA 1.906 56.671 54.840 -0.125 0.000 0.749 111 L CB -0.505 41.465 42.059 -0.149 0.000 0.901 111 L HN 0.252 nan 8.230 nan 0.000 0.433 112 A N -0.472 122.278 122.820 -0.117 0.000 1.883 112 A HA -0.189 4.132 4.320 0.000 0.000 0.217 112 A C 2.212 179.741 177.584 -0.090 0.000 1.186 112 A CA 2.055 54.028 52.037 -0.108 0.000 0.624 112 A CB -0.900 18.056 19.000 -0.073 0.000 0.822 112 A HN 0.338 nan 8.150 nan 0.000 0.444 113 V N -0.503 119.369 119.914 -0.070 0.000 2.343 113 V HA -0.208 3.912 4.120 0.000 0.000 0.247 113 V C 2.794 178.854 176.094 -0.056 0.000 1.051 113 V CA 2.254 64.521 62.300 -0.055 0.000 1.036 113 V CB -0.842 30.953 31.823 -0.048 0.000 0.654 113 V HN 0.673 nan 8.190 nan 0.000 0.451 114 S N -0.258 115.402 115.700 -0.065 0.000 2.359 114 S HA -0.172 4.298 4.470 0.000 0.000 0.224 114 S C 1.920 176.479 174.600 -0.068 0.000 1.035 114 S CA 1.874 60.038 58.200 -0.059 0.000 1.018 114 S CB -0.302 62.857 63.200 -0.069 0.000 0.876 114 S HN 0.512 nan 8.310 nan 0.000 0.448 115 L N 0.837 121.989 121.223 -0.119 0.000 2.072 115 L HA 0.029 4.369 4.340 0.000 0.000 0.205 115 L C 2.979 179.813 176.870 -0.060 0.000 1.079 115 L CA 1.072 55.846 54.840 -0.111 0.000 0.752 115 L CB -0.753 41.181 42.059 -0.208 0.000 0.906 115 L HN 0.400 nan 8.230 nan 0.000 0.436 116 A N 0.571 123.351 122.820 -0.066 0.000 1.933 116 A HA -0.277 4.043 4.320 0.000 0.000 0.218 116 A C 2.032 179.590 177.584 -0.043 0.000 1.175 116 A CA 2.269 54.273 52.037 -0.054 0.000 0.628 116 A CB -0.818 18.148 19.000 -0.056 0.000 0.814 116 A HN 0.503 nan 8.150 nan 0.000 0.444 117 N N 0.166 118.846 118.700 -0.032 0.000 2.084 117 N HA -0.100 4.640 4.740 0.000 0.000 0.190 117 N C 1.763 177.273 175.510 -0.001 0.000 1.030 117 N CA 2.075 55.115 53.050 -0.017 0.000 0.849 117 N CB -0.370 38.114 38.487 -0.006 0.000 1.012 117 N HN 0.349 nan 8.380 nan 0.000 0.423 118 A N 0.381 123.219 122.820 0.030 0.000 1.908 118 A HA -0.162 4.158 4.320 0.000 0.000 0.218 118 A C 2.108 179.731 177.584 0.065 0.000 1.181 118 A CA 1.546 53.653 52.037 0.116 0.000 0.627 118 A CB -0.514 18.555 19.000 0.115 0.000 0.818 118 A HN 0.387 nan 8.150 nan 0.000 0.445 119 K N -0.455 119.950 120.400 0.008 0.000 2.057 119 K HA -0.023 4.297 4.320 0.000 0.000 0.206 119 K C 2.322 178.874 176.600 -0.080 0.000 1.050 119 K CA 1.073 57.342 56.287 -0.029 0.000 0.935 119 K CB -0.297 32.188 32.500 -0.026 0.000 0.715 119 K HN 0.446 nan 8.250 nan 0.000 0.439 120 A N 1.474 124.248 122.820 -0.077 0.000 1.898 120 A HA -0.092 4.228 4.320 0.000 0.000 0.216 120 A C 2.373 179.863 177.584 -0.156 0.000 1.181 120 A CA 1.753 53.744 52.037 -0.077 0.000 0.620 120 A CB -0.708 18.262 19.000 -0.050 0.000 0.819 120 A HN 0.321 nan 8.150 nan 0.000 0.442 121 A N 0.012 122.711 122.820 -0.202 0.000 1.908 121 A HA 0.108 4.428 4.320 0.000 0.000 0.218 121 A C 2.522 179.749 177.584 -0.595 0.000 1.181 121 A CA 2.277 54.097 52.037 -0.362 0.000 0.627 121 A CB -1.100 17.716 19.000 -0.307 0.000 0.818 121 A HN 1.085 nan 8.150 nan 0.000 0.445 122 A N -0.055 122.381 122.820 -0.641 0.000 1.883 122 A HA 0.085 4.405 4.320 0.000 0.000 0.217 122 A C 2.554 179.935 177.584 -0.339 0.000 1.186 122 A CA 2.446 54.179 52.037 -0.507 0.000 0.624 122 A CB -1.208 17.647 19.000 -0.241 0.000 0.822 122 A HN 1.192 nan 8.150 nan 0.000 0.444 123 A N -0.160 122.506 122.820 -0.256 0.000 1.917 123 A HA 0.043 4.363 4.320 0.000 0.000 0.219 123 A C 2.513 179.784 177.584 -0.523 0.000 1.182 123 A CA 2.515 54.439 52.037 -0.189 0.000 0.633 123 A CB -1.103 17.901 19.000 0.007 0.000 0.819 123 A HN 1.209 nan 8.150 nan 0.000 0.448 124 A N -0.537 121.735 122.820 -0.914 0.000 1.972 124 A HA -0.124 4.196 4.320 0.000 0.000 0.219 124 A C 1.983 179.063 177.584 -0.840 0.000 1.169 124 A CA 1.712 52.764 52.037 -1.642 0.000 0.635 124 A CB -0.349 18.065 19.000 -0.976 0.000 0.810 124 A HN 0.556 nan 8.150 nan 0.000 0.446 125 K N -1.134 118.958 120.400 -0.513 0.000 2.487 125 K HA 0.220 4.540 4.320 0.000 0.000 0.192 125 K C 0.934 177.407 176.600 -0.211 0.000 1.027 125 K CA 0.412 56.517 56.287 -0.303 0.000 1.054 125 K CB -0.107 32.242 32.500 -0.251 0.000 0.824 125 K HN 0.613 nan 8.250 nan 0.000 0.510 126 G N 2.667 111.334 108.800 -0.220 0.000 2.198 126 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 126 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 126 G C -0.037 174.806 174.900 -0.095 0.000 1.025 126 G CA 0.967 46.004 45.100 -0.106 0.000 0.769 126 G HN 0.409 nan 8.290 nan 0.000 0.507 127 M N -2.464 117.055 119.600 -0.135 0.000 2.619 127 M HA 0.811 5.291 4.480 0.000 0.000 0.297 127 M C -3.029 173.154 176.300 -0.194 0.000 1.229 127 M CA -2.627 52.588 55.300 -0.141 0.000 0.860 127 M CB 1.718 34.250 32.600 -0.113 0.000 1.741 127 M HN -0.124 nan 8.290 nan 0.000 0.462 128 P HA 0.105 nan 4.420 nan 0.000 0.272 128 P C 0.457 177.528 177.300 -0.381 0.000 1.240 128 P CA -0.567 62.285 63.100 -0.413 0.000 0.791 128 P CB 0.553 31.742 31.700 -0.852 0.000 0.978 129 L N 2.476 123.573 121.223 -0.211 0.000 2.042 129 L HA -0.219 4.121 4.340 0.000 0.000 0.210 129 L C 2.209 179.077 176.870 -0.004 0.000 1.076 129 L CA 1.936 56.752 54.840 -0.040 0.000 0.749 129 L CB -1.656 40.426 42.059 0.039 0.000 0.893 129 L HN 0.476 nan 8.230 nan 0.000 0.432 130 Y N -0.995 119.345 120.300 0.066 0.000 2.207 130 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 130 Y C 2.391 178.399 175.900 0.181 0.000 1.156 130 Y CA 1.482 59.629 58.100 0.078 0.000 1.182 130 Y CB -1.274 37.175 38.460 -0.018 0.000 0.979 130 Y HN 0.429 nan 8.280 nan 0.000 0.521 131 E N -0.266 119.851 120.200 -0.138 0.000 2.072 131 E HA -0.274 4.076 4.350 0.000 0.000 0.191 131 E C 2.119 178.807 176.600 0.145 0.000 0.985 131 E CA 1.162 57.645 56.400 0.139 0.000 0.801 131 E CB -0.351 29.309 29.700 -0.067 0.000 0.750 131 E HN 0.658 nan 8.360 nan 0.000 0.452 132 H N 0.515 119.562 119.070 -0.038 0.000 2.387 132 H HA -0.056 4.500 4.556 0.000 0.000 0.299 132 H C 1.898 177.234 175.328 0.014 0.000 1.090 132 H CA 1.888 57.920 56.048 -0.027 0.000 1.332 132 H CB -0.181 29.542 29.762 -0.064 0.000 1.386 132 H HN 0.203 nan 8.280 nan 0.000 0.516 133 I N 0.011 120.555 120.570 -0.043 0.000 2.226 133 I HA -0.274 3.896 4.170 0.000 0.000 0.245 133 I C 2.685 178.779 176.117 -0.039 0.000 1.100 133 I CA 1.065 62.322 61.300 -0.071 0.000 1.374 133 I CB -0.504 37.526 38.000 0.049 0.000 1.057 133 I HN 0.421 nan 8.210 nan 0.000 0.413 134 A N 0.436 123.287 122.820 0.052 0.000 1.908 134 A HA -0.238 4.082 4.320 0.000 0.000 0.218 134 A C 2.210 179.763 177.584 -0.052 0.000 1.181 134 A CA 1.742 53.781 52.037 0.003 0.000 0.627 134 A CB -0.595 18.398 19.000 -0.012 0.000 0.818 134 A HN 0.449 nan 8.150 nan 0.000 0.445 135 E N -0.121 120.052 120.200 -0.045 0.000 2.031 135 E HA -0.178 4.172 4.350 0.000 0.000 0.193 135 E C 2.010 178.552 176.600 -0.096 0.000 0.994 135 E CA 1.242 57.609 56.400 -0.055 0.000 0.800 135 E CB -0.386 29.311 29.700 -0.005 0.000 0.752 135 E HN 0.625 nan 8.360 nan 0.000 0.447 136 L N 1.251 122.361 121.223 -0.188 0.000 2.081 136 L HA -0.235 4.105 4.340 0.000 0.000 0.212 136 L C 2.397 179.206 176.870 -0.102 0.000 1.080 136 L CA 1.061 55.792 54.840 -0.181 0.000 0.754 136 L CB -0.552 41.342 42.059 -0.275 0.000 0.893 136 L HN 0.255 nan 8.230 nan 0.000 0.433 137 N N -0.162 118.486 118.700 -0.087 0.000 2.459 137 N HA -0.105 4.635 4.740 0.000 0.000 0.181 137 N C 1.210 176.688 175.510 -0.054 0.000 1.046 137 N CA 0.729 53.744 53.050 -0.059 0.000 0.904 137 N CB 0.268 38.727 38.487 -0.046 0.000 0.964 137 N HN 0.445 nan 8.380 nan 0.000 0.444 138 G N 0.524 109.290 108.800 -0.058 0.000 2.137 138 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 138 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 138 G C 0.228 175.095 174.900 -0.055 0.000 1.002 138 G CA 0.697 45.767 45.100 -0.050 0.000 0.702 138 G HN 0.490 nan 8.290 nan 0.000 0.515 139 T N -1.356 113.157 114.554 -0.069 0.000 3.630 139 T HA 0.582 4.932 4.350 0.000 0.000 0.238 139 T C -2.162 172.459 174.700 -0.131 0.000 1.195 139 T CA -1.009 61.037 62.100 -0.089 0.000 1.433 139 T CB 2.277 71.094 68.868 -0.085 0.000 0.940 139 T HN 0.253 nan 8.240 nan 0.000 0.641 140 P HA 0.294 nan 4.420 nan 0.000 0.268 140 P C 1.198 178.370 177.300 -0.214 0.000 1.205 140 P CA 0.837 63.862 63.100 -0.125 0.000 0.771 140 P CB 0.542 32.206 31.700 -0.061 0.000 0.858 141 G N 0.620 109.202 108.800 -0.363 0.000 2.175 141 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 141 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 141 G C 0.409 174.853 174.900 -0.759 0.000 0.979 141 G CA 0.640 45.409 45.100 -0.551 0.000 0.663 141 G HN 0.940 nan 8.290 nan 0.000 0.533 142 K N -0.303 119.681 120.400 -0.694 0.000 2.268 142 K HA 0.739 5.059 4.320 0.000 0.000 0.276 142 K C -0.541 175.800 176.600 -0.432 0.000 1.080 142 K CA -0.448 55.589 56.287 -0.418 0.000 0.910 142 K CB 0.522 32.897 32.500 -0.209 0.000 1.163 142 K HN 0.558 nan 8.250 nan 0.000 0.465 143 Y N -0.433 119.873 120.300 0.010 0.000 2.605 143 Y HA 0.689 5.239 4.550 0.000 0.000 0.343 143 Y C 0.509 176.397 175.900 -0.018 0.000 1.036 143 Y CA -1.031 57.068 58.100 -0.001 0.000 1.065 143 Y CB 2.802 41.257 38.460 -0.009 0.000 1.288 143 Y HN 0.704 nan 8.280 nan 0.000 0.481 144 S N 1.110 116.905 115.700 0.158 0.000 2.570 144 S HA 0.698 5.168 4.470 0.000 0.000 0.270 144 S C -1.521 173.100 174.600 0.035 0.000 1.149 144 S CA -1.098 57.142 58.200 0.067 0.000 0.837 144 S CB 1.489 64.699 63.200 0.017 0.000 1.124 144 S HN 0.401 nan 8.310 nan 0.000 0.465 145 M N 2.809 122.435 119.600 0.042 0.000 2.144 145 M HA 0.450 4.930 4.480 0.000 0.000 0.356 145 M C -2.522 173.817 176.300 0.066 0.000 1.217 145 M CA -2.658 52.689 55.300 0.078 0.000 1.087 145 M CB 0.288 32.984 32.600 0.160 0.000 1.609 145 M HN 0.519 nan 8.290 nan 0.000 0.467 146 P HA 0.208 nan 4.420 nan 0.000 0.274 146 P C -0.487 176.843 177.300 0.050 0.000 1.231 146 P CA -0.447 62.651 63.100 -0.002 0.000 0.790 146 P CB 0.762 32.462 31.700 0.000 0.000 0.951 147 V N 4.951 124.816 119.914 -0.081 0.000 2.427 147 V HA 0.149 4.269 4.120 0.000 0.000 0.268 147 V C -1.792 174.335 176.094 0.055 0.000 1.046 147 V CA -1.338 60.947 62.300 -0.025 0.000 0.970 147 V CB 0.309 32.028 31.823 -0.174 0.000 1.001 147 V HN 0.573 nan 8.190 nan 0.000 0.476 148 P HA 0.262 nan 4.420 nan 0.000 0.281 148 P C -0.582 176.751 177.300 0.055 0.000 1.252 148 P CA -0.422 62.744 63.100 0.110 0.000 0.778 148 P CB 0.730 32.551 31.700 0.201 0.000 0.895 149 M N 2.396 122.011 119.600 0.024 0.000 2.061 149 M HA 0.541 5.021 4.480 0.000 0.000 0.346 149 M C -0.602 175.708 176.300 0.017 0.000 1.112 149 M CA -0.241 55.066 55.300 0.012 0.000 1.021 149 M CB 0.799 33.396 32.600 -0.006 0.000 1.530 149 M HN 0.077 nan 8.290 nan 0.000 0.437 150 M N 3.204 122.821 119.600 0.028 0.000 2.101 150 M HA 0.328 4.808 4.480 0.000 0.000 0.340 150 M C -0.430 175.895 176.300 0.043 0.000 1.057 150 M CA -0.506 54.814 55.300 0.034 0.000 0.984 150 M CB 1.258 33.852 32.600 -0.010 0.000 1.560 150 M HN 0.671 nan 8.290 nan 0.000 0.435 151 N N 3.192 121.923 118.700 0.051 0.000 2.416 151 N HA 0.168 4.908 4.740 0.000 0.000 0.265 151 N C -0.125 175.432 175.510 0.078 0.000 1.195 151 N CA 0.357 53.456 53.050 0.083 0.000 0.943 151 N CB 0.662 39.210 38.487 0.103 0.000 1.115 151 N HN 0.804 nan 8.380 nan 0.000 0.481 152 I N 3.202 123.850 120.570 0.130 0.000 3.718 152 I HA 0.230 4.400 4.170 0.000 0.000 0.297 152 I C -0.311 175.924 176.117 0.197 0.000 1.220 152 I CA 0.306 61.706 61.300 0.167 0.000 1.381 152 I CB 0.452 38.565 38.000 0.189 0.000 1.238 152 I HN 0.383 nan 8.210 nan 0.000 0.448 153 I N 2.402 123.100 120.570 0.214 0.000 2.533 153 I HA 0.302 4.473 4.170 0.000 0.000 0.290 153 I C -1.252 175.042 176.117 0.294 0.000 1.056 153 I CA -0.571 60.856 61.300 0.211 0.000 1.057 153 I CB 1.643 39.692 38.000 0.082 0.000 1.240 153 I HN 0.122 nan 8.210 nan 0.000 0.423 154 N N 4.028 122.872 118.700 0.240 0.000 2.384 154 N HA 0.795 5.535 4.740 0.000 0.000 0.301 154 N C -0.031 175.630 175.510 0.251 0.000 1.133 154 N CA -0.462 52.738 53.050 0.250 0.000 0.853 154 N CB 2.787 41.380 38.487 0.176 0.000 1.241 154 N HN 0.807 nan 8.380 nan 0.000 0.502 155 G N -1.888 107.073 108.800 0.268 0.000 2.921 155 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 155 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 155 G C 0.180 175.191 174.900 0.185 0.000 1.370 155 G CA -0.062 45.178 45.100 0.235 0.000 0.847 155 G HN 0.729 nan 8.290 nan 0.000 0.532 156 G N -0.346 108.550 108.800 0.160 0.000 2.574 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.286 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.286 156 G C 0.876 175.835 174.900 0.097 0.000 1.212 156 G CA 0.782 45.969 45.100 0.144 0.000 0.979 156 G HN 0.721 nan 8.290 nan 0.000 0.557 157 E N 0.768 121.008 120.200 0.067 0.000 2.482 157 E HA 0.051 4.401 4.350 0.000 0.000 0.196 157 E C 1.491 177.931 176.600 -0.268 0.000 1.047 157 E CA 1.026 57.380 56.400 -0.076 0.000 0.869 157 E CB -0.006 29.625 29.700 -0.115 0.000 0.836 157 E HN 0.668 nan 8.360 nan 0.000 0.520 158 H N -1.564 117.544 119.070 0.063 0.000 2.767 158 H HA 0.432 4.988 4.556 0.000 0.000 0.260 158 H C -0.244 175.120 175.328 0.061 0.000 1.172 158 H CA 0.111 56.191 56.048 0.053 0.000 1.048 158 H CB 1.028 30.814 29.762 0.041 0.000 1.697 158 H HN 0.001 nan 8.280 nan 0.000 0.606 159 A N 0.126 123.029 122.820 0.138 0.000 2.354 159 A HA 0.516 4.836 4.320 0.000 0.000 0.321 159 A C -1.113 176.522 177.584 0.086 0.000 1.125 159 A CA -0.668 51.440 52.037 0.119 0.000 0.799 159 A CB 1.159 20.238 19.000 0.132 0.000 1.293 159 A HN 0.253 nan 8.150 nan 0.000 0.452 160 D N 0.413 120.859 120.400 0.077 0.000 2.404 160 D HA 0.481 5.121 4.640 0.000 0.000 0.267 160 D C -0.770 175.563 176.300 0.054 0.000 1.194 160 D CA -0.049 53.986 54.000 0.058 0.000 0.910 160 D CB 0.106 40.937 40.800 0.052 0.000 1.090 160 D HN 0.656 nan 8.370 nan 0.000 0.511 161 N N 0.571 119.303 118.700 0.053 0.000 3.179 161 N HA 0.244 4.984 4.740 0.000 0.000 0.250 161 N C -0.950 174.586 175.510 0.043 0.000 1.507 161 N CA -0.827 52.251 53.050 0.047 0.000 0.883 161 N CB 0.427 38.944 38.487 0.050 0.000 1.435 161 N HN -0.085 nan 8.380 nan 0.000 0.532 162 N N -0.603 118.118 118.700 0.035 0.000 2.451 162 N HA 0.237 4.977 4.740 0.000 0.000 0.264 162 N C -1.108 174.425 175.510 0.037 0.000 1.167 162 N CA 0.080 53.148 53.050 0.029 0.000 0.898 162 N CB 0.373 38.873 38.487 0.021 0.000 1.176 162 N HN 0.308 nan 8.380 nan 0.000 0.507 163 V N 0.911 120.862 119.914 0.062 0.000 2.384 163 V HA 0.193 4.313 4.120 0.000 0.000 0.287 163 V C 0.814 176.975 176.094 0.112 0.000 1.020 163 V CA -0.658 61.705 62.300 0.106 0.000 0.850 163 V CB 2.148 34.059 31.823 0.146 0.000 0.987 163 V HN 0.176 nan 8.190 nan 0.000 0.436 164 D N 3.473 123.907 120.400 0.057 0.000 2.149 164 D HA 0.073 4.713 4.640 0.000 0.000 0.206 164 D C 0.848 177.216 176.300 0.114 0.000 0.967 164 D CA 0.849 54.815 54.000 -0.057 0.000 0.848 164 D CB 0.486 41.001 40.800 -0.476 0.000 0.998 164 D HN 0.400 nan 8.370 nan 0.000 0.474 165 I N 2.087 122.754 120.570 0.162 0.000 2.683 165 I HA -0.137 4.033 4.170 0.000 0.000 0.286 165 I C 1.914 178.097 176.117 0.110 0.000 1.175 165 I CA 0.366 61.742 61.300 0.127 0.000 1.429 165 I CB 0.959 38.894 38.000 -0.109 0.000 1.371 165 I HN -0.043 nan 8.210 nan 0.000 0.569 166 Q N 5.366 125.212 119.800 0.076 0.000 2.096 166 Q HA 0.005 4.345 4.340 0.000 0.000 0.197 166 Q C -0.280 175.770 176.000 0.083 0.000 0.964 166 Q CA 1.099 56.967 55.803 0.108 0.000 0.838 166 Q CB 0.438 29.240 28.738 0.107 0.000 0.906 166 Q HN 0.672 nan 8.270 nan 0.000 0.444 167 E N -0.347 119.818 120.200 -0.057 0.000 2.256 167 E HA 0.339 4.689 4.350 0.000 0.000 0.268 167 E C -1.598 174.884 176.600 -0.196 0.000 0.877 167 E CA -0.471 55.928 56.400 -0.002 0.000 0.757 167 E CB 1.624 31.339 29.700 0.025 0.000 1.183 167 E HN 0.050 nan 8.360 nan 0.000 0.418 168 F N 2.466 122.446 119.950 0.051 0.000 2.426 168 F HA 0.480 5.007 4.527 0.000 0.000 0.348 168 F C 0.104 175.923 175.800 0.032 0.000 1.124 168 F CA -0.638 57.379 58.000 0.028 0.000 1.008 168 F CB 1.211 40.218 39.000 0.012 0.000 1.139 168 F HN 0.176 nan 8.300 nan 0.000 0.452 169 M N 5.063 124.750 119.600 0.144 0.000 2.535 169 M HA 0.601 5.081 4.480 0.000 0.000 0.314 169 M C -0.662 175.686 176.300 0.080 0.000 1.153 169 M CA -0.905 54.450 55.300 0.093 0.000 0.924 169 M CB 2.761 35.387 32.600 0.044 0.000 1.710 169 M HN 0.490 nan 8.290 nan 0.000 0.451 170 I N -0.437 120.171 120.570 0.063 0.000 2.498 170 I HA 0.552 4.722 4.170 0.000 0.000 0.301 170 I C -1.097 175.032 176.117 0.019 0.000 0.984 170 I CA -0.726 60.599 61.300 0.043 0.000 1.204 170 I CB 1.483 39.507 38.000 0.040 0.000 1.362 170 I HN 0.666 nan 8.210 nan 0.000 0.471 171 Q N 5.249 125.057 119.800 0.013 0.000 2.320 171 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 171 Q C -2.490 173.512 176.000 0.002 0.000 1.023 171 Q CA -1.810 54.000 55.803 0.011 0.000 0.744 171 Q CB 2.267 31.012 28.738 0.012 0.000 1.246 171 Q HN 0.486 nan 8.270 nan 0.000 0.462 172 P HA -0.040 nan 4.420 nan 0.000 0.237 172 P C 0.877 178.218 177.300 0.067 0.000 1.788 172 P CA 0.054 63.130 63.100 -0.039 0.000 1.061 172 P CB 0.050 31.676 31.700 -0.124 0.000 1.967 173 V N 0.102 120.051 119.914 0.057 0.000 2.809 173 V HA 0.019 4.140 4.120 0.000 0.000 0.256 173 V C 2.114 178.275 176.094 0.110 0.000 1.080 173 V CA 1.856 64.209 62.300 0.089 0.000 1.102 173 V CB -1.654 30.184 31.823 0.025 0.000 0.705 173 V HN 0.291 nan 8.190 nan 0.000 0.475 174 G N 0.182 109.015 108.800 0.055 0.000 2.650 174 G HA2 0.279 4.239 3.960 0.000 0.000 0.214 174 G HA3 0.279 4.239 3.960 0.000 0.000 0.214 174 G C 0.822 175.752 174.900 0.050 0.000 1.136 174 G CA 0.433 45.562 45.100 0.048 0.000 0.789 174 G HN 0.955 nan 8.290 nan 0.000 0.536 175 A N 0.098 122.937 122.820 0.031 0.000 2.483 175 A HA 0.492 4.812 4.320 0.000 0.000 0.238 175 A C 1.348 178.936 177.584 0.007 0.000 1.070 175 A CA -0.014 51.973 52.037 -0.083 0.000 0.770 175 A CB 0.620 19.423 19.000 -0.329 0.000 1.008 175 A HN 0.101 nan 8.150 nan 0.000 0.497 176 K N 0.068 120.431 120.400 -0.062 0.000 2.334 176 K HA 0.102 4.423 4.320 0.000 0.000 0.195 176 K C 0.699 177.289 176.600 -0.016 0.000 1.045 176 K CA 1.382 57.689 56.287 0.032 0.000 1.004 176 K CB -0.044 32.467 32.500 0.017 0.000 0.837 176 K HN 0.941 nan 8.250 nan 0.000 0.510 177 T N -4.007 110.382 114.554 -0.276 0.000 2.865 177 T HA 0.299 4.649 4.350 0.000 0.000 0.294 177 T C 0.867 175.127 174.700 -0.733 0.000 1.119 177 T CA -0.733 61.178 62.100 -0.316 0.000 1.007 177 T CB 1.628 70.404 68.868 -0.154 0.000 1.225 177 T HN -0.249 nan 8.240 nan 0.000 0.515 178 V N 0.808 120.443 119.914 -0.464 0.000 2.548 178 V HA 0.009 4.129 4.120 0.000 0.000 0.249 178 V C 2.625 178.557 176.094 -0.271 0.000 1.055 178 V CA 2.174 64.236 62.300 -0.397 0.000 1.065 178 V CB -0.714 31.088 31.823 -0.035 0.000 0.681 178 V HN 0.982 nan 8.190 nan 0.000 0.462 179 K N 0.038 120.322 120.400 -0.193 0.000 2.032 179 K HA -0.271 4.049 4.320 0.000 0.000 0.209 179 K C 2.167 178.669 176.600 -0.162 0.000 1.048 179 K CA 2.245 58.450 56.287 -0.136 0.000 0.927 179 K CB -0.279 32.167 32.500 -0.090 0.000 0.712 179 K HN 0.627 nan 8.250 nan 0.000 0.441 180 E N -0.184 119.896 120.200 -0.201 0.000 2.085 180 E HA -0.220 4.130 4.350 0.000 0.000 0.194 180 E C 1.801 178.257 176.600 -0.241 0.000 0.994 180 E CA 1.093 57.380 56.400 -0.188 0.000 0.801 180 E CB -0.159 29.433 29.700 -0.180 0.000 0.743 180 E HN 0.451 nan 8.360 nan 0.000 0.453 181 A N 0.962 123.563 122.820 -0.365 0.000 1.883 181 A HA -0.207 4.113 4.320 0.000 0.000 0.217 181 A C 2.148 179.579 177.584 -0.255 0.000 1.186 181 A CA 1.575 53.419 52.037 -0.321 0.000 0.624 181 A CB -0.660 18.113 19.000 -0.379 0.000 0.822 181 A HN 0.336 nan 8.150 nan 0.000 0.444 182 I N -1.257 119.160 120.570 -0.254 0.000 2.252 182 I HA -0.230 3.940 4.170 0.000 0.000 0.245 182 I C 2.683 178.672 176.117 -0.213 0.000 1.102 182 I CA 1.604 62.724 61.300 -0.300 0.000 1.385 182 I CB -0.286 37.566 38.000 -0.247 0.000 1.064 182 I HN 0.368 nan 8.210 nan 0.000 0.414 183 R N 0.894 121.313 120.500 -0.135 0.000 2.083 183 R HA -0.208 4.132 4.340 0.000 0.000 0.237 183 R C 2.346 178.627 176.300 -0.031 0.000 1.137 183 R CA 1.789 57.858 56.100 -0.052 0.000 0.951 183 R CB -0.185 30.106 30.300 -0.016 0.000 0.851 183 R HN 0.243 nan 8.270 nan 0.000 0.434 184 M N -0.619 118.913 119.600 -0.114 0.000 2.117 184 M HA -0.085 4.395 4.480 0.000 0.000 0.262 184 M C 2.305 178.530 176.300 -0.126 0.000 1.065 184 M CA 1.912 57.089 55.300 -0.205 0.000 1.114 184 M CB -0.376 31.941 32.600 -0.473 0.000 1.361 184 M HN 0.434 nan 8.290 nan 0.000 0.408 185 G N -0.882 107.824 108.800 -0.157 0.000 2.421 185 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 185 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 185 G C 1.580 176.444 174.900 -0.060 0.000 1.171 185 G CA 1.222 46.242 45.100 -0.135 0.000 0.775 185 G HN 0.467 nan 8.290 nan 0.000 0.543 186 S N 0.353 116.009 115.700 -0.074 0.000 2.359 186 S HA -0.154 4.317 4.470 0.000 0.000 0.224 186 S C 2.252 176.948 174.600 0.159 0.000 1.035 186 S CA 2.047 60.251 58.200 0.007 0.000 1.018 186 S CB -0.351 62.886 63.200 0.061 0.000 0.876 186 S HN 0.587 nan 8.310 nan 0.000 0.448 187 E N -0.106 120.229 120.200 0.224 0.000 2.051 187 E HA -0.095 4.255 4.350 0.000 0.000 0.192 187 E C 2.185 179.020 176.600 0.391 0.000 0.991 187 E CA 1.464 58.077 56.400 0.354 0.000 0.799 187 E CB -0.223 29.708 29.700 0.385 0.000 0.748 187 E HN 0.394 nan 8.360 nan 0.000 0.449 188 V N 1.029 121.117 119.914 0.290 0.000 2.343 188 V HA -0.236 3.884 4.120 0.000 0.000 0.247 188 V C 1.993 178.236 176.094 0.248 0.000 1.051 188 V CA 1.660 64.118 62.300 0.262 0.000 1.036 188 V CB -0.484 31.441 31.823 0.171 0.000 0.654 188 V HN 0.250 nan 8.190 nan 0.000 0.451 189 F N 0.676 120.648 119.950 0.035 0.000 2.134 189 F HA -0.204 4.323 4.527 0.000 0.000 0.299 189 F C 2.543 178.361 175.800 0.029 0.000 1.097 189 F CA 1.970 59.964 58.000 -0.010 0.000 1.264 189 F CB -0.453 38.429 39.000 -0.196 0.000 1.001 189 F HN 0.258 nan 8.300 nan 0.000 0.479 190 H N -1.190 117.918 119.070 0.064 0.000 2.357 190 H HA -0.110 4.446 4.556 0.000 0.000 0.301 190 H C 2.201 177.430 175.328 -0.165 0.000 1.082 190 H CA 2.093 58.072 56.048 -0.114 0.000 1.342 190 H CB -1.023 28.706 29.762 -0.055 0.000 1.389 190 H HN 0.448 nan 8.280 nan 0.000 0.511 191 H N -0.137 118.992 119.070 0.098 0.000 2.421 191 H HA -0.097 4.459 4.556 0.000 0.000 0.298 191 H C 2.195 177.510 175.328 -0.022 0.000 1.087 191 H CA 0.957 57.028 56.048 0.038 0.000 1.330 191 H CB 0.083 29.883 29.762 0.063 0.000 1.388 191 H HN 0.091 nan 8.280 nan 0.000 0.526 192 L N 0.449 121.715 121.223 0.071 0.000 2.056 192 L HA -0.068 4.272 4.340 0.000 0.000 0.207 192 L C 2.349 179.073 176.870 -0.243 0.000 1.078 192 L CA 1.685 56.513 54.840 -0.020 0.000 0.749 192 L CB -0.933 41.183 42.059 0.095 0.000 0.901 192 L HN 0.242 nan 8.230 nan 0.000 0.433 193 A N -0.203 122.394 122.820 -0.371 0.000 1.908 193 A HA -0.238 4.082 4.320 0.000 0.000 0.218 193 A C 2.566 179.980 177.584 -0.283 0.000 1.181 193 A CA 2.828 54.557 52.037 -0.514 0.000 0.627 193 A CB -1.014 17.780 19.000 -0.343 0.000 0.818 193 A HN 0.466 nan 8.150 nan 0.000 0.445 194 K N -0.727 119.574 120.400 -0.166 0.000 2.025 194 K HA 0.098 4.418 4.320 0.000 0.000 0.207 194 K C 2.072 178.624 176.600 -0.079 0.000 1.049 194 K CA 1.475 57.699 56.287 -0.105 0.000 0.933 194 K CB -1.534 30.919 32.500 -0.078 0.000 0.714 194 K HN 0.309 nan 8.250 nan 0.000 0.438 195 V N 1.591 121.471 119.914 -0.057 0.000 2.252 195 V HA -0.301 3.820 4.120 0.000 0.000 0.249 195 V C 2.606 178.646 176.094 -0.090 0.000 1.056 195 V CA 2.168 64.438 62.300 -0.050 0.000 1.022 195 V CB -0.518 31.290 31.823 -0.025 0.000 0.641 195 V HN 0.527 nan 8.190 nan 0.000 0.445 196 L N -0.763 120.366 121.223 -0.156 0.000 2.046 196 L HA -0.200 4.141 4.340 0.000 0.000 0.208 196 L C 2.601 179.386 176.870 -0.141 0.000 1.077 196 L CA 1.743 56.479 54.840 -0.174 0.000 0.747 196 L CB -0.649 41.233 42.059 -0.296 0.000 0.896 196 L HN 0.284 nan 8.230 nan 0.000 0.432 197 K N 0.147 120.456 120.400 -0.152 0.000 2.097 197 K HA -0.145 4.175 4.320 0.000 0.000 0.206 197 K C 2.241 178.798 176.600 -0.071 0.000 1.049 197 K CA 1.317 57.540 56.287 -0.106 0.000 0.933 197 K CB -0.289 32.149 32.500 -0.103 0.000 0.717 197 K HN 0.282 nan 8.250 nan 0.000 0.442 198 A N 1.746 124.528 122.820 -0.064 0.000 1.978 198 A HA -0.194 4.126 4.320 0.000 0.000 0.220 198 A C 1.631 179.192 177.584 -0.039 0.000 1.170 198 A CA 1.536 53.547 52.037 -0.043 0.000 0.636 198 A CB -0.237 18.743 19.000 -0.033 0.000 0.810 198 A HN 0.208 nan 8.150 nan 0.000 0.448 199 K N -1.304 119.067 120.400 -0.047 0.000 2.458 199 K HA 0.247 4.567 4.320 0.000 0.000 0.194 199 K C 0.953 177.530 176.600 -0.037 0.000 1.024 199 K CA 0.412 56.675 56.287 -0.039 0.000 1.108 199 K CB -0.091 32.384 32.500 -0.042 0.000 0.846 199 K HN 0.634 nan 8.250 nan 0.000 0.518 200 G N 1.799 110.574 108.800 -0.041 0.000 2.160 200 G HA2 -0.299 3.661 3.960 0.000 0.000 0.251 200 G HA3 -0.299 3.661 3.960 0.000 0.000 0.251 200 G C 0.096 174.975 174.900 -0.035 0.000 1.008 200 G CA 0.316 45.396 45.100 -0.034 0.000 0.724 200 G HN 0.182 nan 8.290 nan 0.000 0.514 201 M N -0.354 119.215 119.600 -0.051 0.000 2.471 201 M HA 0.253 4.733 4.480 0.000 0.000 0.309 201 M C 0.696 176.961 176.300 -0.059 0.000 1.186 201 M CA -0.567 54.703 55.300 -0.050 0.000 1.008 201 M CB 0.968 33.532 32.600 -0.059 0.000 1.551 201 M HN 0.228 nan 8.290 nan 0.000 0.477 202 N N 0.256 118.937 118.700 -0.031 0.000 2.520 202 N HA 0.121 4.861 4.740 0.000 0.000 0.273 202 N C 0.026 175.520 175.510 -0.026 0.000 1.155 202 N CA -0.130 52.914 53.050 -0.011 0.000 0.967 202 N CB 0.839 39.343 38.487 0.028 0.000 1.092 202 N HN 0.717 nan 8.380 nan 0.000 0.457 203 T N 0.069 114.608 114.554 -0.025 0.000 3.228 203 T HA 0.363 4.713 4.350 0.000 0.000 0.278 203 T C 0.411 175.242 174.700 0.219 0.000 1.014 203 T CA -0.671 61.420 62.100 -0.015 0.000 0.904 203 T CB 0.192 68.919 68.868 -0.235 0.000 1.110 203 T HN 0.458 nan 8.240 nan 0.000 0.541 204 A N 1.640 124.564 122.820 0.173 0.000 2.448 204 A HA 0.628 4.948 4.320 0.000 0.000 0.239 204 A C 0.603 178.322 177.584 0.226 0.000 1.080 204 A CA -0.311 51.832 52.037 0.175 0.000 0.779 204 A CB 0.077 19.145 19.000 0.113 0.000 1.026 204 A HN 1.091 nan 8.150 nan 0.000 0.499 205 V N -0.229 119.783 119.914 0.164 0.000 2.881 205 V HA 0.892 5.013 4.120 0.000 0.000 0.316 205 V C 0.640 176.782 176.094 0.080 0.000 1.070 205 V CA -0.144 62.225 62.300 0.116 0.000 0.976 205 V CB 1.086 32.953 31.823 0.072 0.000 1.038 205 V HN 1.284 nan 8.190 nan 0.000 0.446 206 G N 0.719 109.555 108.800 0.060 0.000 2.525 206 G HA2 0.329 4.289 3.960 0.000 0.000 0.287 206 G HA3 0.329 4.289 3.960 0.000 0.000 0.287 206 G C 0.187 175.096 174.900 0.015 0.000 1.350 206 G CA -0.023 45.106 45.100 0.049 0.000 1.039 206 G HN 0.763 nan 8.290 nan 0.000 0.513 207 D N -0.272 120.122 120.400 -0.010 0.000 2.190 207 D HA -0.096 4.544 4.640 0.000 0.000 0.200 207 D C 1.868 178.140 176.300 -0.046 0.000 0.992 207 D CA 1.256 55.227 54.000 -0.049 0.000 0.854 207 D CB 0.183 40.916 40.800 -0.113 0.000 0.936 207 D HN 0.633 nan 8.370 nan 0.000 0.462 208 E N -1.010 119.174 120.200 -0.027 0.000 2.465 208 E HA 0.307 4.657 4.350 0.000 0.000 0.195 208 E C 1.043 177.637 176.600 -0.009 0.000 1.028 208 E CA 0.221 56.625 56.400 0.007 0.000 0.899 208 E CB 0.746 30.485 29.700 0.066 0.000 1.032 208 E HN 0.240 nan 8.360 nan 0.000 0.468 209 G N 1.038 109.816 108.800 -0.038 0.000 2.176 209 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 209 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 209 G C 0.476 175.279 174.900 -0.162 0.000 0.979 209 G CA -0.207 44.835 45.100 -0.096 0.000 0.641 209 G HN 0.484 nan 8.290 nan 0.000 0.530 210 G N -1.152 107.580 108.800 -0.114 0.000 2.531 210 G HA2 0.660 4.620 3.960 0.000 0.000 0.313 210 G HA3 0.660 4.620 3.960 0.000 0.000 0.313 210 G C -0.458 174.323 174.900 -0.199 0.000 1.238 210 G CA -1.003 43.996 45.100 -0.168 0.000 0.994 210 G HN 0.270 nan 8.290 nan 0.000 0.493 211 Y N -0.948 119.464 120.300 0.186 0.000 2.376 211 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 211 Y C 0.679 176.635 175.900 0.093 0.000 1.199 211 Y CA -0.760 57.407 58.100 0.112 0.000 1.206 211 Y CB 2.054 40.549 38.460 0.058 0.000 1.229 211 Y HN 0.538 nan 8.280 nan 0.000 0.480 212 A N 3.656 126.617 122.820 0.236 0.000 3.204 212 A HA 0.423 4.743 4.320 0.000 0.000 0.327 212 A C -2.687 174.966 177.584 0.116 0.000 0.998 212 A CA -1.446 50.686 52.037 0.158 0.000 0.891 212 A CB -0.641 18.441 19.000 0.137 0.000 1.061 212 A HN 0.460 nan 8.150 nan 0.000 0.478 213 P HA 0.096 nan 4.420 nan 0.000 0.274 213 P C -0.551 176.765 177.300 0.026 0.000 1.237 213 P CA -0.481 62.645 63.100 0.043 0.000 0.793 213 P CB 0.732 32.434 31.700 0.004 0.000 0.977 214 N N 1.844 120.554 118.700 0.017 0.000 2.498 214 N HA 0.117 4.857 4.740 0.000 0.000 0.277 214 N C -0.058 175.452 175.510 0.000 0.000 1.208 214 N CA 0.160 53.218 53.050 0.014 0.000 1.029 214 N CB -0.344 38.152 38.487 0.015 0.000 1.403 214 N HN 0.329 nan 8.380 nan 0.000 0.500 215 L N -0.371 120.848 121.223 -0.006 0.000 2.416 215 L HA 0.360 4.700 4.340 0.000 0.000 0.262 215 L C 1.870 178.736 176.870 -0.007 0.000 1.093 215 L CA -0.574 54.252 54.840 -0.022 0.000 0.801 215 L CB 0.942 42.965 42.059 -0.060 0.000 1.191 215 L HN 0.301 nan 8.230 nan 0.000 0.459 216 G N -0.254 108.542 108.800 -0.006 0.000 2.603 216 G HA2 0.095 4.055 3.960 0.000 0.000 0.214 216 G HA3 0.095 4.055 3.960 0.000 0.000 0.214 216 G C 0.329 175.243 174.900 0.024 0.000 1.140 216 G CA 0.750 45.856 45.100 0.010 0.000 0.800 216 G HN 0.621 nan 8.290 nan 0.000 0.533 217 S N -1.838 113.875 115.700 0.021 0.000 2.587 217 S HA 0.268 4.738 4.470 0.000 0.000 0.269 217 S C 0.349 174.976 174.600 0.046 0.000 1.154 217 S CA -0.665 57.569 58.200 0.056 0.000 0.824 217 S CB 0.844 64.093 63.200 0.081 0.000 1.118 217 S HN -0.060 nan 8.310 nan 0.000 0.462 218 N N 1.195 119.974 118.700 0.132 0.000 2.104 218 N HA -0.138 4.602 4.740 0.000 0.000 0.190 218 N C 2.021 177.570 175.510 0.065 0.000 1.024 218 N CA 1.830 55.001 53.050 0.203 0.000 0.853 218 N CB -0.878 37.842 38.487 0.388 0.000 1.008 218 N HN 0.835 nan 8.380 nan 0.000 0.424 219 A N 1.100 123.957 122.820 0.062 0.000 1.972 219 A HA -0.150 4.170 4.320 0.000 0.000 0.219 219 A C 2.325 179.834 177.584 -0.126 0.000 1.169 219 A CA 2.258 54.277 52.037 -0.030 0.000 0.635 219 A CB -0.915 18.121 19.000 0.060 0.000 0.810 219 A HN 0.517 nan 8.150 nan 0.000 0.446 220 E N -0.343 119.803 120.200 -0.090 0.000 2.204 220 E HA 0.073 4.423 4.350 0.000 0.000 0.195 220 E C 2.181 178.648 176.600 -0.222 0.000 0.990 220 E CA 1.742 58.078 56.400 -0.108 0.000 0.821 220 E CB -1.040 28.623 29.700 -0.062 0.000 0.750 220 E HN 0.974 nan 8.360 nan 0.000 0.477 221 A N 0.384 122.969 122.820 -0.392 0.000 1.902 221 A HA 0.064 4.384 4.320 0.000 0.000 0.217 221 A C 2.496 179.720 177.584 -0.599 0.000 1.181 221 A CA 1.434 53.078 52.037 -0.654 0.000 0.623 221 A CB -0.336 17.812 19.000 -1.420 0.000 0.818 221 A HN 0.466 nan 8.150 nan 0.000 0.443 222 L N -0.722 120.146 121.223 -0.592 0.000 2.056 222 L HA -0.168 4.172 4.340 0.000 0.000 0.207 222 L C 3.083 179.682 176.870 -0.451 0.000 1.078 222 L CA 1.035 55.517 54.840 -0.597 0.000 0.749 222 L CB -0.567 40.854 42.059 -1.063 0.000 0.901 222 L HN 0.413 nan 8.230 nan 0.000 0.433 223 A N 0.273 122.924 122.820 -0.281 0.000 1.883 223 A HA -0.186 4.134 4.320 0.000 0.000 0.217 223 A C 2.349 179.925 177.584 -0.013 0.000 1.186 223 A CA 2.162 54.197 52.037 -0.003 0.000 0.624 223 A CB -1.044 17.991 19.000 0.059 0.000 0.822 223 A HN 0.310 nan 8.150 nan 0.000 0.444 224 V N -1.620 118.253 119.914 -0.068 0.000 2.407 224 V HA -0.230 3.890 4.120 0.000 0.000 0.248 224 V C 2.265 178.352 176.094 -0.012 0.000 1.055 224 V CA 1.936 64.212 62.300 -0.041 0.000 1.049 224 V CB -1.048 30.739 31.823 -0.059 0.000 0.662 224 V HN 0.474 nan 8.190 nan 0.000 0.455 225 I N 1.350 121.903 120.570 -0.029 0.000 2.179 225 I HA -0.156 4.014 4.170 0.000 0.000 0.242 225 I C 2.960 179.111 176.117 0.056 0.000 1.088 225 I CA 1.644 62.959 61.300 0.024 0.000 1.357 225 I CB -0.705 37.306 38.000 0.019 0.000 1.051 225 I HN 0.337 nan 8.210 nan 0.000 0.409 226 A N 0.248 123.109 122.820 0.069 0.000 1.892 226 A HA -0.309 4.011 4.320 0.000 0.000 0.218 226 A C 2.301 179.931 177.584 0.077 0.000 1.188 226 A CA 2.196 54.303 52.037 0.116 0.000 0.631 226 A CB -0.753 18.378 19.000 0.218 0.000 0.822 226 A HN 0.495 nan 8.150 nan 0.000 0.447 227 E N -0.475 119.759 120.200 0.057 0.000 2.085 227 E HA -0.154 4.196 4.350 0.000 0.000 0.194 227 E C 2.151 178.771 176.600 0.034 0.000 0.994 227 E CA 1.144 57.565 56.400 0.036 0.000 0.801 227 E CB -0.245 29.469 29.700 0.023 0.000 0.743 227 E HN 0.582 nan 8.360 nan 0.000 0.453 228 A N 0.125 122.976 122.820 0.051 0.000 1.929 228 A HA -0.094 4.226 4.320 0.000 0.000 0.216 228 A C 2.361 179.988 177.584 0.071 0.000 1.176 228 A CA 1.090 53.174 52.037 0.078 0.000 0.628 228 A CB -0.438 18.624 19.000 0.104 0.000 0.816 228 A HN 0.207 nan 8.150 nan 0.000 0.444 229 V N 0.312 120.276 119.914 0.084 0.000 2.295 229 V HA -0.269 3.851 4.120 0.000 0.000 0.246 229 V C 2.547 178.682 176.094 0.069 0.000 1.049 229 V CA 2.381 64.750 62.300 0.115 0.000 1.024 229 V CB -0.605 31.287 31.823 0.115 0.000 0.648 229 V HN 0.648 nan 8.190 nan 0.000 0.447 230 K N 0.104 120.520 120.400 0.027 0.000 2.026 230 K HA -0.195 4.125 4.320 0.000 0.000 0.208 230 K C 2.221 178.761 176.600 -0.100 0.000 1.048 230 K CA 1.638 57.913 56.287 -0.021 0.000 0.929 230 K CB -0.365 32.131 32.500 -0.007 0.000 0.713 230 K HN 0.423 nan 8.250 nan 0.000 0.439 231 A N 0.977 123.726 122.820 -0.119 0.000 1.940 231 A HA -0.125 4.195 4.320 0.000 0.000 0.219 231 A C 2.211 179.421 177.584 -0.624 0.000 1.176 231 A CA 1.918 53.810 52.037 -0.243 0.000 0.631 231 A CB -0.660 18.272 19.000 -0.114 0.000 0.814 231 A HN 0.483 nan 8.150 nan 0.000 0.446 232 A N -1.870 120.605 122.820 -0.574 0.000 2.168 232 A HA 0.364 4.684 4.320 0.000 0.000 0.215 232 A C 1.871 179.166 177.584 -0.481 0.000 1.152 232 A CA 1.370 53.076 52.037 -0.552 0.000 0.716 232 A CB -0.960 18.063 19.000 0.039 0.000 0.794 232 A HN 1.973 nan 8.150 nan 0.000 0.465 233 G N -2.826 105.740 108.800 -0.389 0.000 2.132 233 G HA2 -0.253 3.707 3.960 0.000 0.000 0.228 233 G HA3 -0.253 3.707 3.960 0.000 0.000 0.228 233 G C -0.149 174.448 174.900 -0.504 0.000 1.000 233 G CA 0.364 45.217 45.100 -0.412 0.000 0.693 233 G HN 0.441 nan 8.290 nan 0.000 0.515 234 Y N 0.133 120.406 120.300 -0.046 0.000 2.534 234 Y HA 0.617 5.167 4.550 0.000 0.000 0.329 234 Y C 0.768 176.660 175.900 -0.012 0.000 1.154 234 Y CA -1.210 56.878 58.100 -0.020 0.000 1.192 234 Y CB 1.034 39.490 38.460 -0.008 0.000 1.275 234 Y HN 0.155 nan 8.280 nan 0.000 0.491 235 E N 1.903 122.213 120.200 0.184 0.000 2.081 235 E HA 0.237 4.587 4.350 0.000 0.000 0.276 235 E C -0.892 175.763 176.600 0.092 0.000 0.950 235 E CA -0.493 55.965 56.400 0.097 0.000 0.776 235 E CB 1.172 30.913 29.700 0.068 0.000 1.094 235 E HN 0.433 nan 8.360 nan 0.000 0.402 236 L N 2.502 123.773 121.223 0.080 0.000 2.578 236 L HA -0.087 4.253 4.340 0.000 0.000 0.279 236 L C 1.332 178.235 176.870 0.055 0.000 1.227 236 L CA 1.392 56.277 54.840 0.075 0.000 0.900 236 L CB 0.148 42.257 42.059 0.084 0.000 1.144 236 L HN 1.055 nan 8.230 nan 0.000 0.496 237 G N 1.463 110.294 108.800 0.051 0.000 2.383 237 G HA2 -0.413 3.547 3.960 0.000 0.000 0.229 237 G HA3 -0.413 3.547 3.960 0.000 0.000 0.229 237 G C 0.964 175.881 174.900 0.029 0.000 1.089 237 G CA 0.831 45.952 45.100 0.035 0.000 0.640 237 G HN 0.742 nan 8.290 nan 0.000 0.510 238 K N -0.189 120.233 120.400 0.037 0.000 2.108 238 K HA 0.307 4.627 4.320 0.000 0.000 0.204 238 K C 2.035 178.660 176.600 0.040 0.000 1.036 238 K CA 1.806 58.114 56.287 0.036 0.000 0.965 238 K CB -0.738 31.786 32.500 0.040 0.000 0.804 238 K HN 0.294 nan 8.250 nan 0.000 0.454 239 D N -0.432 120.000 120.400 0.054 0.000 2.213 239 D HA 0.130 4.770 4.640 0.000 0.000 0.205 239 D C 0.225 176.515 176.300 -0.015 0.000 0.961 239 D CA 0.587 54.606 54.000 0.032 0.000 0.853 239 D CB 0.502 41.358 40.800 0.093 0.000 0.967 239 D HN 0.332 nan 8.370 nan 0.000 0.496 240 I N 1.366 121.942 120.570 0.009 0.000 2.534 240 I HA 0.126 4.296 4.170 0.000 0.000 0.288 240 I C 0.049 176.182 176.117 0.027 0.000 1.077 240 I CA -0.368 60.931 61.300 -0.002 0.000 1.051 240 I CB 1.984 39.981 38.000 -0.004 0.000 1.234 240 I HN -0.175 nan 8.210 nan 0.000 0.425 241 T N 4.430 118.998 114.554 0.023 0.000 2.937 241 T HA 0.839 5.189 4.350 0.000 0.000 0.283 241 T C -0.284 174.440 174.700 0.039 0.000 1.012 241 T CA -0.815 61.305 62.100 0.033 0.000 0.997 241 T CB 2.154 71.033 68.868 0.019 0.000 1.136 241 T HN 0.358 nan 8.240 nan 0.000 0.551 242 L N 0.560 121.812 121.223 0.047 0.000 2.342 242 L HA 0.819 5.159 4.340 0.000 0.000 0.271 242 L C -0.050 176.836 176.870 0.027 0.000 1.008 242 L CA -1.295 53.576 54.840 0.052 0.000 0.818 242 L CB 1.851 43.957 42.059 0.078 0.000 1.296 242 L HN 1.011 nan 8.230 nan 0.000 0.427 243 A N 3.122 125.953 122.820 0.019 0.000 2.454 243 A HA 0.960 5.280 4.320 0.000 0.000 0.302 243 A C -0.951 176.605 177.584 -0.046 0.000 1.079 243 A CA -0.620 51.409 52.037 -0.014 0.000 0.731 243 A CB 2.024 21.016 19.000 -0.014 0.000 1.299 243 A HN 0.708 nan 8.150 nan 0.000 0.413 244 M N 1.088 120.630 119.600 -0.097 0.000 2.518 244 M HA 0.366 4.846 4.480 0.000 0.000 0.300 244 M C -1.609 174.605 176.300 -0.143 0.000 1.175 244 M CA -0.615 54.566 55.300 -0.198 0.000 0.890 244 M CB 2.431 34.837 32.600 -0.323 0.000 1.710 244 M HN 0.728 nan 8.290 nan 0.000 0.453 245 D N 0.793 121.103 120.400 -0.150 0.000 2.460 245 D HA 0.335 4.975 4.640 0.000 0.000 0.232 245 D C 0.238 176.494 176.300 -0.073 0.000 1.079 245 D CA -0.474 53.479 54.000 -0.079 0.000 0.864 245 D CB 1.097 41.879 40.800 -0.030 0.000 1.048 245 D HN 0.638 nan 8.370 nan 0.000 0.523 246 C N 3.368 122.654 119.300 -0.024 0.000 2.422 246 C HA 0.171 4.631 4.460 0.000 0.000 0.279 246 C C 1.701 176.754 174.990 0.104 0.000 1.305 246 C CA 0.560 59.635 59.018 0.095 0.000 1.757 246 C CB -1.424 26.431 27.740 0.192 0.000 1.962 246 C HN 0.909 nan 8.230 nan 0.000 0.499 247 A N 0.229 123.053 122.820 0.008 0.000 2.511 247 A HA -0.109 4.211 4.320 0.000 0.000 0.297 247 A C 1.405 178.850 177.584 -0.232 0.000 1.476 247 A CA 0.977 52.986 52.037 -0.046 0.000 0.757 247 A CB -1.441 17.567 19.000 0.014 0.000 1.072 247 A HN 1.097 nan 8.150 nan 0.000 0.413 248 A N -0.231 122.368 122.820 -0.368 0.000 2.125 248 A HA 0.203 4.523 4.320 0.000 0.000 0.219 248 A C 2.559 179.782 177.584 -0.603 0.000 1.156 248 A CA 1.966 53.453 52.037 -0.916 0.000 0.671 248 A CB -1.075 17.575 19.000 -0.583 0.000 0.794 248 A HN 2.209 nan 8.150 nan 0.000 0.459 249 S N 0.347 115.886 115.700 -0.268 0.000 2.387 249 S HA -0.234 4.236 4.470 0.000 0.000 0.230 249 S C 1.752 176.286 174.600 -0.110 0.000 1.035 249 S CA 1.728 59.858 58.200 -0.117 0.000 1.014 249 S CB -0.339 62.829 63.200 -0.052 0.000 0.836 249 S HN 0.596 nan 8.310 nan 0.000 0.466 250 E N 0.256 120.346 120.200 -0.184 0.000 2.285 250 E HA 0.001 4.351 4.350 0.000 0.000 0.194 250 E C 0.950 177.568 176.600 0.029 0.000 0.997 250 E CA 0.675 57.044 56.400 -0.051 0.000 0.845 250 E CB -0.234 29.476 29.700 0.016 0.000 0.782 250 E HN 0.967 nan 8.360 nan 0.000 0.491 251 F N -1.863 118.131 119.950 0.074 0.000 2.735 251 F HA 0.315 4.842 4.527 0.000 0.000 0.304 251 F C 0.036 175.892 175.800 0.093 0.000 1.119 251 F CA -1.307 56.723 58.000 0.050 0.000 1.280 251 F CB -0.383 38.617 39.000 -0.000 0.000 0.994 251 F HN -0.261 nan 8.300 nan 0.000 0.520 252 Y N 2.846 123.073 120.300 -0.121 0.000 2.367 252 Y HA 0.646 5.196 4.550 0.000 0.000 0.342 252 Y C -0.763 174.988 175.900 -0.248 0.000 0.979 252 Y CA -1.231 56.658 58.100 -0.351 0.000 1.161 252 Y CB 0.620 38.800 38.460 -0.466 0.000 1.155 252 Y HN 0.048 nan 8.280 nan 0.000 0.503 253 K N 4.772 124.833 120.400 -0.565 0.000 2.541 253 K HA 0.291 4.611 4.320 0.000 0.000 0.250 253 K C -1.089 175.199 176.600 -0.520 0.000 0.950 253 K CA -0.628 55.402 56.287 -0.428 0.000 0.805 253 K CB 1.012 33.396 32.500 -0.193 0.000 1.166 253 K HN 0.653 nan 8.250 nan 0.000 0.430 254 D N 3.513 123.627 120.400 -0.477 0.000 2.697 254 D HA -0.181 4.459 4.640 0.000 0.000 0.238 254 D C 0.697 176.763 176.300 -0.390 0.000 1.152 254 D CA 2.436 56.232 54.000 -0.339 0.000 0.666 254 D CB -1.035 39.645 40.800 -0.200 0.000 1.037 254 D HN 0.945 nan 8.370 nan 0.000 0.423 255 G N -0.526 107.894 108.800 -0.634 0.000 2.205 255 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 255 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 255 G C 0.467 175.141 174.900 -0.377 0.000 0.980 255 G CA 0.800 45.658 45.100 -0.403 0.000 0.632 255 G HN 0.619 nan 8.290 nan 0.000 0.533 256 K N -0.961 119.107 120.400 -0.553 0.000 2.395 256 K HA 0.618 4.938 4.320 0.000 0.000 0.245 256 K C -1.292 175.051 176.600 -0.428 0.000 1.017 256 K CA -0.888 55.231 56.287 -0.279 0.000 0.852 256 K CB 1.566 34.011 32.500 -0.092 0.000 1.311 256 K HN 0.104 nan 8.250 nan 0.000 0.452 257 Y N 0.508 120.868 120.300 0.101 0.000 2.712 257 Y HA 0.184 4.734 4.550 0.000 0.000 0.328 257 Y C 0.019 175.991 175.900 0.120 0.000 0.995 257 Y CA -1.038 57.146 58.100 0.140 0.000 1.283 257 Y CB 0.899 39.374 38.460 0.026 0.000 1.092 257 Y HN 0.090 nan 8.280 nan 0.000 0.519 258 V N 4.540 124.563 119.914 0.181 0.000 2.617 258 V HA -0.101 4.019 4.120 0.000 0.000 0.304 258 V C 0.068 176.156 176.094 -0.009 0.000 1.040 258 V CA 0.183 62.537 62.300 0.089 0.000 1.149 258 V CB 0.450 32.299 31.823 0.043 0.000 0.914 258 V HN 0.439 nan 8.190 nan 0.000 0.487 259 L N 5.278 126.466 121.223 -0.058 0.000 2.506 259 L HA 0.485 4.825 4.340 0.000 0.000 0.247 259 L C 1.256 178.058 176.870 -0.114 0.000 1.141 259 L CA 0.270 54.974 54.840 -0.225 0.000 0.973 259 L CB 0.169 42.095 42.059 -0.222 0.000 1.319 259 L HN 0.778 nan 8.230 nan 0.000 0.455 260 A N 2.188 124.948 122.820 -0.099 0.000 1.903 260 A HA -0.182 4.138 4.320 0.000 0.000 0.219 260 A C 2.032 179.598 177.584 -0.031 0.000 1.191 260 A CA 1.950 53.961 52.037 -0.043 0.000 0.638 260 A CB -0.822 18.163 19.000 -0.025 0.000 0.823 260 A HN 0.681 nan 8.150 nan 0.000 0.451 261 G N -1.407 107.364 108.800 -0.049 0.000 2.708 261 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 261 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 261 G C 0.688 175.601 174.900 0.021 0.000 1.141 261 G CA 0.685 45.782 45.100 -0.006 0.000 0.788 261 G HN 0.481 nan 8.290 nan 0.000 0.531 262 E N -0.070 120.133 120.200 0.005 0.000 2.869 262 E HA 0.263 4.613 4.350 0.000 0.000 0.207 262 E C 1.166 177.794 176.600 0.046 0.000 0.986 262 E CA 0.035 56.468 56.400 0.054 0.000 1.131 262 E CB 0.217 29.952 29.700 0.060 0.000 1.098 262 E HN 0.287 nan 8.360 nan 0.000 0.459 263 G N 2.397 111.212 108.800 0.025 0.000 2.176 263 G HA2 -0.395 3.565 3.960 0.000 0.000 0.252 263 G HA3 -0.395 3.565 3.960 0.000 0.000 0.252 263 G C 0.402 175.303 174.900 0.001 0.000 1.024 263 G CA 0.393 45.502 45.100 0.015 0.000 0.755 263 G HN 0.456 nan 8.290 nan 0.000 0.507 264 N N -1.988 116.710 118.700 -0.003 0.000 2.828 264 N HA -0.208 4.532 4.740 0.000 0.000 0.248 264 N C 0.659 176.157 175.510 -0.019 0.000 1.044 264 N CA 1.531 54.575 53.050 -0.011 0.000 0.851 264 N CB -0.687 37.793 38.487 -0.012 0.000 1.136 264 N HN 1.022 nan 8.380 nan 0.000 0.572 265 K N 1.197 121.584 120.400 -0.022 0.000 2.511 265 K HA 0.332 4.653 4.320 0.000 0.000 0.280 265 K C -0.015 176.537 176.600 -0.079 0.000 1.008 265 K CA 0.563 56.794 56.287 -0.093 0.000 1.050 265 K CB 0.377 32.795 32.500 -0.136 0.000 0.889 265 K HN 0.272 nan 8.250 nan 0.000 0.484 266 A N 4.444 127.173 122.820 -0.152 0.000 2.306 266 A HA 0.634 4.954 4.320 0.000 0.000 0.314 266 A C -1.216 176.262 177.584 -0.177 0.000 1.164 266 A CA -0.661 51.346 52.037 -0.050 0.000 0.822 266 A CB 0.277 19.251 19.000 -0.044 0.000 1.130 266 A HN 0.613 nan 8.150 nan 0.000 0.496 267 F N 0.079 120.061 119.950 0.053 0.000 2.551 267 F HA 0.515 5.042 4.527 0.000 0.000 0.316 267 F C 0.961 176.884 175.800 0.205 0.000 1.089 267 F CA -0.230 57.843 58.000 0.122 0.000 0.915 267 F CB 2.442 41.526 39.000 0.141 0.000 1.186 267 F HN 0.612 nan 8.300 nan 0.000 0.456 268 T N 0.261 115.032 114.554 0.362 0.000 2.754 268 T HA 0.133 4.483 4.350 0.000 0.000 0.286 268 T C 1.373 176.318 174.700 0.410 0.000 0.997 268 T CA -0.098 62.194 62.100 0.320 0.000 0.982 268 T CB 0.869 69.867 68.868 0.216 0.000 1.027 268 T HN 0.644 nan 8.240 nan 0.000 0.529 269 S N 1.240 117.164 115.700 0.373 0.000 2.359 269 S HA -0.138 4.332 4.470 0.000 0.000 0.222 269 S C 1.918 176.600 174.600 0.137 0.000 1.038 269 S CA 1.695 60.045 58.200 0.250 0.000 1.051 269 S CB -0.347 62.957 63.200 0.173 0.000 0.944 269 S HN 0.859 nan 8.310 nan 0.000 0.433 270 E N 1.257 121.543 120.200 0.144 0.000 2.358 270 E HA -0.041 4.309 4.350 0.000 0.000 0.195 270 E C 1.502 178.203 176.600 0.169 0.000 1.010 270 E CA 0.539 56.991 56.400 0.086 0.000 0.856 270 E CB -0.313 29.459 29.700 0.119 0.000 0.795 270 E HN 0.603 nan 8.360 nan 0.000 0.504 271 E N 0.282 120.661 120.200 0.298 0.000 2.051 271 E HA -0.062 4.288 4.350 0.000 0.000 0.189 271 E C 1.648 178.535 176.600 0.478 0.000 0.979 271 E CA 0.451 57.116 56.400 0.441 0.000 0.803 271 E CB -0.233 29.738 29.700 0.452 0.000 0.761 271 E HN 0.095 nan 8.360 nan 0.000 0.451 272 F N 2.115 122.191 119.950 0.210 0.000 2.087 272 F HA -0.301 4.226 4.527 0.000 0.000 0.299 272 F C 2.249 178.014 175.800 -0.058 0.000 1.100 272 F CA 1.796 59.744 58.000 -0.088 0.000 1.226 272 F CB -0.798 38.044 39.000 -0.263 0.000 0.983 272 F HN -0.034 nan 8.300 nan 0.000 0.479 273 T N -0.358 114.084 114.554 -0.187 0.000 2.624 273 T HA -0.290 4.060 4.350 0.000 0.000 0.268 273 T C 1.809 176.300 174.700 -0.348 0.000 1.041 273 T CA 2.019 63.903 62.100 -0.359 0.000 1.159 273 T CB -0.672 67.962 68.868 -0.389 0.000 0.863 273 T HN 0.417 nan 8.240 nan 0.000 0.434 274 H N -0.261 118.809 119.070 0.001 0.000 2.387 274 H HA -0.007 4.549 4.556 0.000 0.000 0.299 274 H C 2.154 177.498 175.328 0.026 0.000 1.090 274 H CA 1.187 57.248 56.048 0.023 0.000 1.332 274 H CB -0.787 29.023 29.762 0.080 0.000 1.386 274 H HN 0.396 nan 8.280 nan 0.000 0.516 275 F N 1.928 121.877 119.950 -0.001 0.000 2.091 275 F HA -0.230 4.297 4.527 0.000 0.000 0.299 275 F C 2.320 177.990 175.800 -0.218 0.000 1.103 275 F CA 1.215 59.159 58.000 -0.093 0.000 1.228 275 F CB -0.600 38.258 39.000 -0.236 0.000 0.984 275 F HN -0.032 nan 8.300 nan 0.000 0.477 276 L N 0.068 121.065 121.223 -0.377 0.000 2.017 276 L HA -0.227 4.113 4.340 0.000 0.000 0.208 276 L C 2.549 179.258 176.870 -0.270 0.000 1.073 276 L CA 1.959 56.552 54.840 -0.412 0.000 0.745 276 L CB -1.012 40.787 42.059 -0.433 0.000 0.894 276 L HN 0.259 nan 8.230 nan 0.000 0.432 277 E N 0.123 120.212 120.200 -0.184 0.000 2.118 277 E HA -0.260 4.090 4.350 0.000 0.000 0.195 277 E C 2.079 178.628 176.600 -0.084 0.000 0.992 277 E CA 1.144 57.486 56.400 -0.098 0.000 0.804 277 E CB 0.158 29.847 29.700 -0.018 0.000 0.741 277 E HN 0.349 nan 8.360 nan 0.000 0.458 278 E N 0.600 120.736 120.200 -0.106 0.000 2.077 278 E HA -0.163 4.187 4.350 0.000 0.000 0.193 278 E C 2.311 178.840 176.600 -0.120 0.000 0.989 278 E CA 0.665 57.006 56.400 -0.099 0.000 0.800 278 E CB -0.286 29.353 29.700 -0.102 0.000 0.746 278 E HN 0.384 nan 8.360 nan 0.000 0.452 279 L N 0.804 121.901 121.223 -0.211 0.000 2.043 279 L HA -0.230 4.110 4.340 0.000 0.000 0.212 279 L C 2.640 179.511 176.870 0.001 0.000 1.075 279 L CA 1.963 56.735 54.840 -0.114 0.000 0.752 279 L CB -1.016 40.912 42.059 -0.218 0.000 0.891 279 L HN 0.251 nan 8.230 nan 0.000 0.432 280 T N -3.547 110.980 114.554 -0.047 0.000 3.007 280 T HA -0.138 4.212 4.350 0.000 0.000 0.270 280 T C 1.702 176.395 174.700 -0.011 0.000 1.107 280 T CA 0.805 62.896 62.100 -0.016 0.000 1.118 280 T CB -0.087 68.756 68.868 -0.042 0.000 0.889 280 T HN 0.323 nan 8.240 nan 0.000 0.506 281 K N 0.549 120.932 120.400 -0.027 0.000 2.211 281 K HA 0.120 4.440 4.320 0.000 0.000 0.201 281 K C 2.598 179.158 176.600 -0.067 0.000 1.052 281 K CA 0.729 56.992 56.287 -0.039 0.000 0.973 281 K CB 0.047 32.524 32.500 -0.038 0.000 0.766 281 K HN 0.440 nan 8.250 nan 0.000 0.466 282 Q N -0.828 118.929 119.800 -0.070 0.000 2.302 282 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 282 Q C -0.269 175.459 176.000 -0.453 0.000 0.936 282 Q CA 0.827 56.503 55.803 -0.212 0.000 0.886 282 Q CB 0.354 29.010 28.738 -0.137 0.000 0.986 282 Q HN 0.170 nan 8.270 nan 0.000 0.487 283 Y N -0.496 119.786 120.300 -0.029 0.000 2.545 283 Y HA 0.290 4.840 4.550 0.000 0.000 0.348 283 Y C -2.197 173.694 175.900 -0.013 0.000 1.002 283 Y CA -2.900 55.192 58.100 -0.012 0.000 1.039 283 Y CB 1.575 40.036 38.460 0.001 0.000 1.271 283 Y HN -0.138 nan 8.280 nan 0.000 0.467 284 P HA 0.165 nan 4.420 nan 0.000 0.226 284 P C -0.521 176.824 177.300 0.074 0.000 1.783 284 P CA 0.471 63.617 63.100 0.076 0.000 0.980 284 P CB -0.597 31.139 31.700 0.060 0.000 1.967 285 I N 1.579 122.192 120.570 0.072 0.000 2.396 285 I HA 0.004 4.174 4.170 0.000 0.000 0.289 285 I C 1.724 177.842 176.117 0.002 0.000 1.056 285 I CA -0.183 61.138 61.300 0.035 0.000 1.365 285 I CB 1.386 39.399 38.000 0.021 0.000 1.407 285 I HN 0.004 nan 8.210 nan 0.000 0.509 286 V N 1.464 121.375 119.914 -0.006 0.000 3.556 286 V HA 0.305 4.425 4.120 0.000 0.000 0.287 286 V C 0.438 176.512 176.094 -0.033 0.000 1.422 286 V CA -0.003 62.285 62.300 -0.019 0.000 1.038 286 V CB 0.535 32.350 31.823 -0.014 0.000 0.850 286 V HN 0.626 nan 8.190 nan 0.000 0.437 287 S N 0.236 115.916 115.700 -0.035 0.000 2.572 287 S HA 0.798 5.268 4.470 0.000 0.000 0.274 287 S C -1.187 173.381 174.600 -0.053 0.000 1.150 287 S CA -0.502 57.671 58.200 -0.044 0.000 0.944 287 S CB 1.548 64.725 63.200 -0.038 0.000 1.071 287 S HN 0.359 nan 8.310 nan 0.000 0.479 288 I N 3.508 124.043 120.570 -0.059 0.000 2.447 288 I HA 0.440 4.610 4.170 0.000 0.000 0.287 288 I C -0.217 175.874 176.117 -0.044 0.000 1.023 288 I CA -0.533 60.727 61.300 -0.065 0.000 1.083 288 I CB 1.965 39.914 38.000 -0.085 0.000 1.245 288 I HN 0.614 nan 8.210 nan 0.000 0.434 289 E N 5.682 125.857 120.200 -0.041 0.000 2.204 289 E HA 0.173 4.523 4.350 0.000 0.000 0.276 289 E C -0.808 175.791 176.600 -0.001 0.000 0.974 289 E CA -0.468 55.915 56.400 -0.027 0.000 0.815 289 E CB 0.980 30.661 29.700 -0.031 0.000 1.119 289 E HN 0.521 nan 8.360 nan 0.000 0.393 290 D N 3.030 123.447 120.400 0.028 0.000 2.740 290 D HA -0.166 4.474 4.640 0.000 0.000 0.231 290 D C 0.706 177.055 176.300 0.083 0.000 1.194 290 D CA 1.105 55.170 54.000 0.108 0.000 0.673 290 D CB -1.028 39.780 40.800 0.012 0.000 0.995 290 D HN 0.716 nan 8.370 nan 0.000 0.411 291 G N -0.981 107.860 108.800 0.068 0.000 2.679 291 G HA2 0.231 4.191 3.960 0.000 0.000 0.212 291 G HA3 0.231 4.191 3.960 0.000 0.000 0.212 291 G C 0.753 175.477 174.900 -0.292 0.000 1.137 291 G CA 0.292 45.340 45.100 -0.087 0.000 0.787 291 G HN 0.400 nan 8.290 nan 0.000 0.534 292 L N -1.576 119.287 121.223 -0.601 0.000 2.322 292 L HA 0.381 4.721 4.340 0.000 0.000 0.252 292 L C -0.944 175.721 176.870 -0.341 0.000 1.055 292 L CA -1.259 53.110 54.840 -0.785 0.000 0.849 292 L CB 1.889 43.202 42.059 -1.244 0.000 1.446 292 L HN -0.120 nan 8.230 nan 0.000 0.416 293 D N -0.110 120.152 120.400 -0.231 0.000 2.423 293 D HA -0.026 4.614 4.640 0.000 0.000 0.238 293 D C 1.157 177.474 176.300 0.028 0.000 1.142 293 D CA 0.206 54.102 54.000 -0.174 0.000 0.884 293 D CB 0.976 41.372 40.800 -0.674 0.000 1.199 293 D HN 0.625 nan 8.370 nan 0.000 0.438 294 E N 1.012 121.238 120.200 0.043 0.000 2.187 294 E HA -0.305 4.045 4.350 0.000 0.000 0.199 294 E C 1.355 178.084 176.600 0.215 0.000 1.004 294 E CA 1.512 57.965 56.400 0.088 0.000 0.813 294 E CB -0.275 29.457 29.700 0.053 0.000 0.736 294 E HN 0.357 nan 8.360 nan 0.000 0.468 295 S N 0.139 115.943 115.700 0.173 0.000 2.524 295 S HA -0.056 4.414 4.470 0.000 0.000 0.216 295 S C 0.819 175.614 174.600 0.326 0.000 0.987 295 S CA 0.283 58.630 58.200 0.244 0.000 0.909 295 S CB 0.172 63.453 63.200 0.134 0.000 0.781 295 S HN 0.160 nan 8.310 nan 0.000 0.521 296 D N 0.711 121.245 120.400 0.223 0.000 2.619 296 D HA 0.198 4.839 4.640 0.000 0.000 0.224 296 D C -0.166 176.332 176.300 0.331 0.000 1.133 296 D CA -0.615 53.494 54.000 0.181 0.000 1.017 296 D CB -0.543 40.232 40.800 -0.042 0.000 1.077 296 D HN 0.372 nan 8.370 nan 0.000 0.503 297 W N 0.848 122.233 121.300 0.141 0.000 2.436 297 W HA -0.004 4.656 4.660 0.000 0.000 0.284 297 W C 1.756 178.365 176.519 0.150 0.000 1.225 297 W CA 0.167 57.616 57.345 0.174 0.000 1.271 297 W CB 0.012 29.538 29.460 0.111 0.000 1.114 297 W HN 0.246 nan 8.180 nan 0.000 0.559 298 D N -0.841 119.746 120.400 0.312 0.000 2.097 298 D HA -0.124 4.516 4.640 0.000 0.000 0.195 298 D C 2.474 178.854 176.300 0.134 0.000 0.989 298 D CA 1.991 56.111 54.000 0.199 0.000 0.827 298 D CB -1.046 39.849 40.800 0.158 0.000 0.966 298 D HN 0.134 nan 8.370 nan 0.000 0.456 299 G N -0.209 108.647 108.800 0.093 0.000 2.476 299 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 299 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 299 G C 1.473 176.316 174.900 -0.094 0.000 1.164 299 G CA 0.406 45.493 45.100 -0.022 0.000 0.768 299 G HN 0.193 nan 8.290 nan 0.000 0.560 300 F N 1.833 121.738 119.950 -0.074 0.000 2.216 300 F HA 0.064 4.591 4.527 0.000 0.000 0.300 300 F C 2.988 178.731 175.800 -0.095 0.000 1.085 300 F CA 0.755 58.664 58.000 -0.153 0.000 1.326 300 F CB -0.336 38.477 39.000 -0.313 0.000 1.027 300 F HN 0.250 nan 8.300 nan 0.000 0.497 301 A N -0.543 122.364 122.820 0.146 0.000 1.883 301 A HA -0.214 4.106 4.320 0.000 0.000 0.217 301 A C 2.450 180.071 177.584 0.061 0.000 1.186 301 A CA 2.220 54.322 52.037 0.109 0.000 0.624 301 A CB -1.905 17.174 19.000 0.132 0.000 0.822 301 A HN 0.482 nan 8.150 nan 0.000 0.444 302 Y N -1.200 119.122 120.300 0.037 0.000 2.163 302 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 302 Y C 2.424 178.300 175.900 -0.042 0.000 1.136 302 Y CA 2.199 60.300 58.100 0.003 0.000 1.147 302 Y CB -1.166 37.293 38.460 -0.003 0.000 0.987 302 Y HN 0.536 nan 8.280 nan 0.000 0.509 303 Q N -0.325 119.427 119.800 -0.080 0.000 2.135 303 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 303 Q C 2.130 178.099 176.000 -0.052 0.000 0.981 303 Q CA 2.183 57.918 55.803 -0.113 0.000 0.856 303 Q CB -0.367 28.262 28.738 -0.181 0.000 0.902 303 Q HN 0.721 nan 8.270 nan 0.000 0.425 304 T N 0.619 115.173 114.554 -0.001 0.000 2.821 304 T HA -0.099 4.251 4.350 0.000 0.000 0.267 304 T C 1.565 176.256 174.700 -0.015 0.000 1.046 304 T CA 1.059 63.155 62.100 -0.006 0.000 1.139 304 T CB -0.036 68.839 68.868 0.011 0.000 0.871 304 T HN 0.251 nan 8.240 nan 0.000 0.454 305 K N 0.586 120.984 120.400 -0.003 0.000 2.026 305 K HA -0.048 4.272 4.320 0.000 0.000 0.208 305 K C 2.358 178.954 176.600 -0.007 0.000 1.048 305 K CA 1.072 57.361 56.287 0.002 0.000 0.929 305 K CB -0.431 32.079 32.500 0.016 0.000 0.713 305 K HN 0.208 nan 8.250 nan 0.000 0.439 306 V N 1.301 121.202 119.914 -0.022 0.000 2.323 306 V HA -0.175 3.946 4.120 0.000 0.000 0.244 306 V C 2.082 178.156 176.094 -0.033 0.000 1.041 306 V CA 1.530 63.816 62.300 -0.023 0.000 1.025 306 V CB -0.223 31.558 31.823 -0.069 0.000 0.656 306 V HN 0.244 nan 8.190 nan 0.000 0.451 307 L N -0.369 120.822 121.223 -0.054 0.000 2.609 307 L HA 0.308 4.648 4.340 0.000 0.000 0.230 307 L C 2.459 179.297 176.870 -0.054 0.000 1.087 307 L CA 0.760 55.565 54.840 -0.059 0.000 0.874 307 L CB -0.618 41.392 42.059 -0.083 0.000 1.114 307 L HN 0.397 nan 8.230 nan 0.000 0.488 308 G N 0.411 109.180 108.800 -0.052 0.000 2.442 308 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 308 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 308 G C 1.018 175.881 174.900 -0.062 0.000 1.141 308 G CA 0.963 46.024 45.100 -0.064 0.000 0.763 308 G HN 0.276 nan 8.290 nan 0.000 0.554 309 D N 0.199 120.573 120.400 -0.044 0.000 2.269 309 D HA 0.107 4.747 4.640 0.000 0.000 0.208 309 D C 2.534 178.811 176.300 -0.038 0.000 0.963 309 D CA 1.523 55.501 54.000 -0.037 0.000 0.864 309 D CB 0.079 40.865 40.800 -0.024 0.000 0.936 309 D HN 0.532 nan 8.370 nan 0.000 0.505 310 K N -0.188 120.188 120.400 -0.039 0.000 2.370 310 K HA 0.335 4.655 4.320 0.000 0.000 0.194 310 K C 0.931 177.507 176.600 -0.041 0.000 1.070 310 K CA 0.253 56.519 56.287 -0.036 0.000 0.998 310 K CB 0.680 33.162 32.500 -0.030 0.000 0.911 310 K HN 0.072 nan 8.250 nan 0.000 0.533 311 I N 0.537 121.076 120.570 -0.051 0.000 2.647 311 I HA 0.210 4.380 4.170 0.000 0.000 0.295 311 I C -0.552 175.524 176.117 -0.067 0.000 1.078 311 I CA -1.079 60.188 61.300 -0.055 0.000 1.048 311 I CB 2.698 40.663 38.000 -0.058 0.000 1.239 311 I HN 0.333 nan 8.210 nan 0.000 0.421 312 Q N 5.829 125.590 119.800 -0.065 0.000 2.296 312 Q HA 0.423 4.764 4.340 0.000 0.000 0.262 312 Q C -1.636 174.319 176.000 -0.074 0.000 0.981 312 Q CA -0.135 55.623 55.803 -0.076 0.000 0.905 312 Q CB 0.745 29.445 28.738 -0.063 0.000 1.186 312 Q HN 0.555 nan 8.270 nan 0.000 0.399 313 L N 5.203 126.371 121.223 -0.091 0.000 2.295 313 L HA 0.407 4.747 4.340 0.000 0.000 0.281 313 L C -0.991 175.834 176.870 -0.076 0.000 1.018 313 L CA -0.934 53.863 54.840 -0.071 0.000 0.841 313 L CB 1.588 43.609 42.059 -0.063 0.000 1.218 313 L HN 0.448 nan 8.230 nan 0.000 0.424 314 V N 2.213 122.093 119.914 -0.057 0.000 2.364 314 V HA 0.428 4.548 4.120 0.000 0.000 0.272 314 V C 0.832 176.853 176.094 -0.120 0.000 1.036 314 V CA -0.545 61.727 62.300 -0.048 0.000 0.880 314 V CB 1.321 33.127 31.823 -0.029 0.000 0.991 314 V HN 0.811 nan 8.190 nan 0.000 0.460 315 G N 2.378 111.081 108.800 -0.162 0.000 2.333 315 G HA2 0.397 4.357 3.960 0.000 0.000 0.290 315 G HA3 0.397 4.357 3.960 0.000 0.000 0.290 315 G C 0.017 174.803 174.900 -0.190 0.000 1.150 315 G CA -0.067 44.736 45.100 -0.494 0.000 0.895 315 G HN 0.772 nan 8.290 nan 0.000 0.444 316 D N 1.352 121.636 120.400 -0.193 0.000 3.013 316 D HA -0.057 4.583 4.640 0.000 0.000 0.256 316 D C 1.580 177.836 176.300 -0.075 0.000 1.573 316 D CA 0.133 54.091 54.000 -0.070 0.000 1.197 316 D CB -0.013 40.764 40.800 -0.039 0.000 1.041 316 D HN 0.234 nan 8.370 nan 0.000 0.304 317 D N -0.415 119.938 120.400 -0.080 0.000 2.190 317 D HA -0.155 4.485 4.640 0.000 0.000 0.200 317 D C 2.099 178.341 176.300 -0.097 0.000 0.992 317 D CA 0.543 54.510 54.000 -0.054 0.000 0.854 317 D CB -0.255 40.522 40.800 -0.038 0.000 0.936 317 D HN 0.227 nan 8.370 nan 0.000 0.462 318 L N -0.917 120.129 121.223 -0.296 0.000 2.083 318 L HA -0.079 4.261 4.340 0.000 0.000 0.209 318 L C 1.401 178.053 176.870 -0.363 0.000 1.083 318 L CA 1.642 56.157 54.840 -0.543 0.000 0.752 318 L CB -0.277 41.023 42.059 -1.265 0.000 0.899 318 L HN -0.038 nan 8.230 nan 0.000 0.433 319 F N -1.498 118.416 119.950 -0.061 0.000 2.752 319 F HA 0.269 4.797 4.527 0.000 0.000 0.310 319 F C 1.251 177.061 175.800 0.017 0.000 1.097 319 F CA 0.048 58.045 58.000 -0.005 0.000 1.238 319 F CB -0.633 38.341 39.000 -0.044 0.000 1.061 319 F HN -0.125 nan 8.300 nan 0.000 0.591 320 V N -0.008 120.007 119.914 0.169 0.000 5.404 320 V HA -0.372 3.748 4.120 0.000 0.000 0.249 320 V C 0.436 176.594 176.094 0.106 0.000 0.682 320 V CA 0.654 63.020 62.300 0.110 0.000 0.608 320 V CB -3.214 28.659 31.823 0.085 0.000 0.311 320 V HN 0.586 nan 8.190 nan 0.000 0.680 321 T N -1.341 113.281 114.554 0.113 0.000 3.935 321 T HA -0.271 4.079 4.350 0.000 0.000 0.346 321 T C 0.221 174.952 174.700 0.052 0.000 0.758 321 T CA 1.576 63.719 62.100 0.071 0.000 1.874 321 T CB -1.596 67.310 68.868 0.064 0.000 1.875 321 T HN 1.354 nan 8.240 nan 0.000 0.802 322 N N 0.971 119.707 118.700 0.060 0.000 2.524 322 N HA 0.288 5.028 4.740 0.000 0.000 0.261 322 N C 1.251 176.762 175.510 0.002 0.000 0.998 322 N CA 0.234 53.308 53.050 0.040 0.000 0.915 322 N CB 1.649 40.175 38.487 0.066 0.000 1.187 322 N HN 0.329 nan 8.380 nan 0.000 0.507 323 T N 1.051 115.588 114.554 -0.029 0.000 2.737 323 T HA -0.223 4.127 4.350 0.000 0.000 0.269 323 T C 1.651 176.315 174.700 -0.060 0.000 1.040 323 T CA 1.239 63.297 62.100 -0.069 0.000 1.142 323 T CB 0.053 68.885 68.868 -0.060 0.000 0.861 323 T HN 0.488 nan 8.240 nan 0.000 0.456 324 K N 0.771 121.157 120.400 -0.024 0.000 2.032 324 K HA -0.032 4.288 4.320 0.000 0.000 0.209 324 K C 2.271 178.877 176.600 0.010 0.000 1.048 324 K CA 1.786 58.065 56.287 -0.012 0.000 0.927 324 K CB -0.343 32.157 32.500 -0.001 0.000 0.712 324 K HN 0.500 nan 8.250 nan 0.000 0.441 325 I N 0.591 121.196 120.570 0.058 0.000 2.333 325 I HA -0.230 3.940 4.170 0.000 0.000 0.246 325 I C 2.336 178.553 176.117 0.168 0.000 1.106 325 I CA 0.582 61.992 61.300 0.182 0.000 1.411 325 I CB -0.248 37.927 38.000 0.291 0.000 1.082 325 I HN 0.208 nan 8.210 nan 0.000 0.420 326 L N 1.600 122.756 121.223 -0.112 0.000 2.043 326 L HA -0.332 4.008 4.340 0.000 0.000 0.212 326 L C 3.140 179.787 176.870 -0.371 0.000 1.075 326 L CA 2.439 56.931 54.840 -0.580 0.000 0.752 326 L CB -0.598 41.128 42.059 -0.555 0.000 0.891 326 L HN 0.293 nan 8.230 nan 0.000 0.432 327 K N -0.162 120.125 120.400 -0.188 0.000 2.009 327 K HA -0.279 4.041 4.320 0.000 0.000 0.210 327 K C 1.834 178.401 176.600 -0.054 0.000 1.049 327 K CA 1.859 58.064 56.287 -0.136 0.000 0.929 327 K CB -0.971 31.477 32.500 -0.086 0.000 0.714 327 K HN 0.412 nan 8.250 nan 0.000 0.440 328 E N 0.134 120.354 120.200 0.033 0.000 2.110 328 E HA -0.020 4.331 4.350 0.000 0.000 0.193 328 E C 2.258 179.031 176.600 0.287 0.000 0.988 328 E CA 1.536 58.007 56.400 0.118 0.000 0.804 328 E CB -0.723 29.017 29.700 0.066 0.000 0.745 328 E HN 0.506 nan 8.360 nan 0.000 0.458 329 G N 0.678 109.706 108.800 0.381 0.000 2.446 329 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 329 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 329 G C 1.682 176.680 174.900 0.164 0.000 1.168 329 G CA 1.033 46.362 45.100 0.382 0.000 0.771 329 G HN 0.329 nan 8.290 nan 0.000 0.551 330 I N 0.467 120.988 120.570 -0.081 0.000 2.286 330 I HA -0.148 4.022 4.170 0.000 0.000 0.248 330 I C 2.755 178.887 176.117 0.026 0.000 1.115 330 I CA 1.261 62.482 61.300 -0.131 0.000 1.392 330 I CB -0.188 37.575 38.000 -0.396 0.000 1.065 330 I HN 0.245 nan 8.210 nan 0.000 0.418 331 E N 0.701 120.922 120.200 0.036 0.000 2.106 331 E HA -0.190 4.160 4.350 0.000 0.000 0.192 331 E C 1.788 178.448 176.600 0.099 0.000 0.984 331 E CA 0.929 57.362 56.400 0.055 0.000 0.806 331 E CB 0.057 29.782 29.700 0.042 0.000 0.750 331 E HN 0.402 nan 8.360 nan 0.000 0.458 332 K N -0.318 120.176 120.400 0.157 0.000 2.487 332 K HA 0.083 4.403 4.320 0.000 0.000 0.192 332 K C 0.641 177.340 176.600 0.165 0.000 1.027 332 K CA 0.401 56.798 56.287 0.183 0.000 1.054 332 K CB 0.560 33.232 32.500 0.288 0.000 0.824 332 K HN 0.178 nan 8.250 nan 0.000 0.510 333 G N 2.187 111.084 108.800 0.161 0.000 2.314 333 G HA2 -0.220 3.740 3.960 0.000 0.000 0.292 333 G HA3 -0.220 3.740 3.960 0.000 0.000 0.292 333 G C -0.182 174.801 174.900 0.138 0.000 1.059 333 G CA -0.189 45.001 45.100 0.151 0.000 0.982 333 G HN 0.155 nan 8.290 nan 0.000 0.505 334 I N 0.386 121.062 120.570 0.175 0.000 2.339 334 I HA 0.647 4.817 4.170 0.000 0.000 0.290 334 I C 1.078 177.268 176.117 0.122 0.000 0.994 334 I CA 0.276 61.625 61.300 0.081 0.000 1.191 334 I CB 0.171 38.122 38.000 -0.082 0.000 1.343 334 I HN 1.534 nan 8.210 nan 0.000 0.458 335 A N 6.506 129.311 122.820 -0.025 0.000 6.507 335 A HA -0.249 4.071 4.320 0.000 0.000 0.242 335 A C 0.349 177.689 177.584 -0.406 0.000 2.201 335 A CA 1.097 53.066 52.037 -0.113 0.000 0.699 335 A CB -1.027 17.920 19.000 -0.089 0.000 0.971 335 A HN 1.121 nan 8.150 nan 0.000 0.369 336 N N -1.548 116.816 118.700 -0.560 0.000 2.286 336 N HA 0.501 5.241 4.740 0.000 0.000 0.245 336 N C -0.448 174.684 175.510 -0.630 0.000 1.363 336 N CA 0.965 53.362 53.050 -1.089 0.000 0.822 336 N CB 0.808 38.941 38.487 -0.590 0.000 1.345 336 N HN 1.612 nan 8.380 nan 0.000 0.494 337 S N -0.168 115.422 115.700 -0.182 0.000 2.567 337 S HA 0.653 5.123 4.470 0.000 0.000 0.270 337 S C -2.173 172.566 174.600 0.232 0.000 1.152 337 S CA -0.817 57.419 58.200 0.060 0.000 0.835 337 S CB 0.978 64.164 63.200 -0.022 0.000 1.115 337 S HN 0.287 nan 8.310 nan 0.000 0.459 338 I N 3.107 123.790 120.570 0.189 0.000 2.569 338 I HA 0.564 4.734 4.170 0.000 0.000 0.290 338 I C -1.584 174.594 176.117 0.102 0.000 1.088 338 I CA -1.041 60.392 61.300 0.221 0.000 1.047 338 I CB 1.478 39.583 38.000 0.176 0.000 1.237 338 I HN 0.661 nan 8.210 nan 0.000 0.421 339 L N 8.437 129.711 121.223 0.084 0.000 2.313 339 L HA 0.397 4.737 4.340 0.000 0.000 0.282 339 L C -0.662 176.224 176.870 0.026 0.000 1.092 339 L CA 0.002 54.861 54.840 0.032 0.000 0.831 339 L CB 0.634 42.702 42.059 0.016 0.000 1.159 339 L HN 0.361 nan 8.230 nan 0.000 0.442 340 I N 5.777 126.341 120.570 -0.010 0.000 2.291 340 I HA 0.245 4.415 4.170 0.000 0.000 0.290 340 I C -0.017 176.048 176.117 -0.085 0.000 1.050 340 I CA -0.259 61.022 61.300 -0.031 0.000 1.245 340 I CB 0.574 38.546 38.000 -0.046 0.000 1.405 340 I HN 0.560 nan 8.210 nan 0.000 0.478 341 K N 6.550 126.925 120.400 -0.043 0.000 2.464 341 K HA 0.249 4.569 4.320 0.000 0.000 0.252 341 K C 0.822 177.465 176.600 0.071 0.000 1.000 341 K CA -0.550 55.706 56.287 -0.052 0.000 0.951 341 K CB 1.065 33.569 32.500 0.008 0.000 1.183 341 K HN 0.347 nan 8.250 nan 0.000 0.445 342 F N 1.725 121.685 119.950 0.016 0.000 2.250 342 F HA -0.241 4.287 4.527 0.000 0.000 0.301 342 F C 1.551 177.359 175.800 0.013 0.000 1.077 342 F CA 1.010 59.018 58.000 0.013 0.000 1.348 342 F CB -1.039 37.966 39.000 0.010 0.000 1.040 342 F HN 0.484 nan 8.300 nan 0.000 0.509 343 N N 1.195 120.152 118.700 0.427 0.000 2.494 343 N HA -0.165 4.575 4.740 0.000 0.000 0.182 343 N C 1.353 176.934 175.510 0.118 0.000 1.076 343 N CA 0.817 53.987 53.050 0.199 0.000 0.908 343 N CB -0.632 37.960 38.487 0.175 0.000 0.967 343 N HN 0.580 nan 8.380 nan 0.000 0.449 344 Q N -0.527 119.342 119.800 0.114 0.000 2.297 344 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 344 Q C 1.122 177.165 176.000 0.071 0.000 0.962 344 Q CA 0.814 56.665 55.803 0.079 0.000 0.879 344 Q CB 0.197 28.978 28.738 0.071 0.000 0.947 344 Q HN 0.354 nan 8.270 nan 0.000 0.462 345 I N -2.383 118.236 120.570 0.082 0.000 3.971 345 I HA 0.203 4.373 4.170 0.000 0.000 0.303 345 I C 1.072 177.221 176.117 0.053 0.000 1.233 345 I CA 1.245 62.583 61.300 0.063 0.000 1.346 345 I CB 1.107 39.144 38.000 0.061 0.000 1.273 345 I HN 0.153 nan 8.210 nan 0.000 0.448 346 G N 0.495 109.331 108.800 0.060 0.000 2.184 346 G HA2 -0.129 3.831 3.960 0.000 0.000 0.206 346 G HA3 -0.129 3.831 3.960 0.000 0.000 0.206 346 G C 0.263 175.164 174.900 0.002 0.000 0.995 346 G CA 0.264 45.381 45.100 0.028 0.000 0.651 346 G HN 0.923 nan 8.290 nan 0.000 0.511 347 S N -1.261 114.446 115.700 0.012 0.000 2.550 347 S HA 0.666 5.137 4.470 0.000 0.000 0.270 347 S C 0.580 175.188 174.600 0.013 0.000 1.145 347 S CA 0.025 58.220 58.200 -0.009 0.000 0.852 347 S CB 1.735 64.937 63.200 0.003 0.000 1.119 347 S HN 1.125 nan 8.310 nan 0.000 0.465 348 L N 2.237 123.456 121.223 -0.006 0.000 2.042 348 L HA -0.001 4.339 4.340 0.000 0.000 0.210 348 L C 2.426 179.313 176.870 0.028 0.000 1.076 348 L CA 2.639 57.496 54.840 0.030 0.000 0.749 348 L CB -1.460 40.605 42.059 0.010 0.000 0.893 348 L HN 0.993 nan 8.230 nan 0.000 0.432 349 T N -0.721 113.839 114.554 0.010 0.000 2.708 349 T HA -0.191 4.159 4.350 0.000 0.000 0.266 349 T C 1.710 176.414 174.700 0.007 0.000 1.037 349 T CA 1.763 63.864 62.100 0.002 0.000 1.146 349 T CB -0.215 68.652 68.868 -0.003 0.000 0.865 349 T HN 0.458 nan 8.240 nan 0.000 0.435 350 E N 0.323 120.532 120.200 0.015 0.000 2.150 350 E HA -0.082 4.268 4.350 0.000 0.000 0.193 350 E C 2.387 179.001 176.600 0.024 0.000 0.985 350 E CA 1.181 57.590 56.400 0.015 0.000 0.814 350 E CB -0.122 29.590 29.700 0.021 0.000 0.752 350 E HN 0.384 nan 8.360 nan 0.000 0.466 351 T N 1.391 115.974 114.554 0.049 0.000 2.737 351 T HA -0.078 4.272 4.350 0.000 0.000 0.265 351 T C 1.937 176.656 174.700 0.033 0.000 1.038 351 T CA 0.646 62.785 62.100 0.065 0.000 1.144 351 T CB -0.147 68.806 68.868 0.142 0.000 0.866 351 T HN 0.087 nan 8.240 nan 0.000 0.434 352 L N 0.921 122.160 121.223 0.026 0.000 2.042 352 L HA -0.169 4.171 4.340 0.000 0.000 0.210 352 L C 3.076 179.938 176.870 -0.014 0.000 1.076 352 L CA 1.410 56.252 54.840 0.003 0.000 0.749 352 L CB -0.776 41.279 42.059 -0.006 0.000 0.893 352 L HN 0.259 nan 8.230 nan 0.000 0.432 353 A N 0.021 122.831 122.820 -0.015 0.000 1.908 353 A HA -0.199 4.121 4.320 0.000 0.000 0.218 353 A C 2.551 180.108 177.584 -0.044 0.000 1.181 353 A CA 1.847 53.866 52.037 -0.030 0.000 0.627 353 A CB -0.695 18.290 19.000 -0.026 0.000 0.818 353 A HN 0.428 nan 8.150 nan 0.000 0.445 354 A N -0.042 122.756 122.820 -0.035 0.000 1.877 354 A HA -0.110 4.210 4.320 0.000 0.000 0.216 354 A C 2.124 179.670 177.584 -0.063 0.000 1.186 354 A CA 1.616 53.620 52.037 -0.054 0.000 0.620 354 A CB -0.629 18.354 19.000 -0.028 0.000 0.822 354 A HN 0.507 nan 8.150 nan 0.000 0.443 355 I N -0.659 119.888 120.570 -0.038 0.000 2.315 355 I HA -0.235 3.935 4.170 0.000 0.000 0.248 355 I C 2.567 178.658 176.117 -0.044 0.000 1.117 355 I CA 1.680 62.959 61.300 -0.034 0.000 1.404 355 I CB -0.208 37.781 38.000 -0.018 0.000 1.071 355 I HN 0.359 nan 8.210 nan 0.000 0.419 356 K N 1.132 121.504 120.400 -0.047 0.000 2.062 356 K HA -0.194 4.126 4.320 0.000 0.000 0.205 356 K C 2.288 178.844 176.600 -0.072 0.000 1.051 356 K CA 1.384 57.641 56.287 -0.051 0.000 0.941 356 K CB -0.094 32.379 32.500 -0.046 0.000 0.719 356 K HN 0.199 nan 8.250 nan 0.000 0.440 357 M N 0.621 120.165 119.600 -0.094 0.000 2.082 357 M HA -0.224 4.256 4.480 0.000 0.000 0.258 357 M C 2.053 178.245 176.300 -0.179 0.000 1.069 357 M CA 2.031 57.249 55.300 -0.137 0.000 1.102 357 M CB -0.214 32.289 32.600 -0.160 0.000 1.336 357 M HN 0.232 nan 8.290 nan 0.000 0.404 358 A N 0.571 123.288 122.820 -0.172 0.000 1.851 358 A HA -0.238 4.082 4.320 0.000 0.000 0.216 358 A C 2.031 179.582 177.584 -0.055 0.000 1.195 358 A CA 2.307 54.251 52.037 -0.155 0.000 0.622 358 A CB -0.759 18.198 19.000 -0.072 0.000 0.831 358 A HN 0.595 nan 8.150 nan 0.000 0.444 359 K N -0.386 119.993 120.400 -0.034 0.000 2.044 359 K HA -0.191 4.129 4.320 0.000 0.000 0.210 359 K C 1.687 178.276 176.600 -0.019 0.000 1.049 359 K CA 1.700 57.979 56.287 -0.014 0.000 0.927 359 K CB -0.302 32.185 32.500 -0.022 0.000 0.713 359 K HN 0.425 nan 8.250 nan 0.000 0.443 360 D N 0.303 120.676 120.400 -0.044 0.000 2.133 360 D HA -0.160 4.480 4.640 0.000 0.000 0.195 360 D C 1.494 177.770 176.300 -0.040 0.000 0.997 360 D CA 1.489 55.462 54.000 -0.046 0.000 0.840 360 D CB -0.152 40.610 40.800 -0.063 0.000 0.947 360 D HN 0.280 nan 8.370 nan 0.000 0.452 361 A N -0.711 122.071 122.820 -0.063 0.000 2.238 361 A HA 0.423 4.744 4.320 0.000 0.000 0.208 361 A C 1.783 179.433 177.584 0.111 0.000 1.177 361 A CA 1.045 53.061 52.037 -0.035 0.000 0.804 361 A CB -0.254 18.617 19.000 -0.216 0.000 0.823 361 A HN 0.257 nan 8.150 nan 0.000 0.482 362 G N -2.199 106.656 108.800 0.092 0.000 2.162 362 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 362 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 362 G C 0.033 175.034 174.900 0.170 0.000 0.976 362 G CA 0.500 45.664 45.100 0.106 0.000 0.655 362 G HN 0.392 nan 8.290 nan 0.000 0.533 363 Y N 1.822 122.092 120.300 -0.049 0.000 2.314 363 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 363 Y C 1.587 177.459 175.900 -0.045 0.000 1.266 363 Y CA -0.051 58.020 58.100 -0.048 0.000 1.391 363 Y CB 0.747 39.164 38.460 -0.071 0.000 1.306 363 Y HN 0.293 nan 8.280 nan 0.000 0.558 364 T N -0.577 114.028 114.554 0.085 0.000 2.934 364 T HA 0.832 5.182 4.350 0.000 0.000 0.283 364 T C -0.502 174.226 174.700 0.046 0.000 1.005 364 T CA -0.881 61.240 62.100 0.035 0.000 1.041 364 T CB 1.478 70.341 68.868 -0.009 0.000 1.042 364 T HN 0.761 nan 8.240 nan 0.000 0.505 365 A N 1.378 124.208 122.820 0.015 0.000 2.330 365 A HA 0.666 4.986 4.320 0.000 0.000 0.313 365 A C -0.614 176.962 177.584 -0.013 0.000 1.124 365 A CA -0.832 51.209 52.037 0.007 0.000 0.774 365 A CB 1.183 20.180 19.000 -0.004 0.000 1.198 365 A HN 0.805 nan 8.150 nan 0.000 0.465 366 V N 4.925 124.830 119.914 -0.014 0.000 2.313 366 V HA 0.240 4.360 4.120 0.000 0.000 0.278 366 V C -0.181 175.882 176.094 -0.051 0.000 1.017 366 V CA -0.591 61.689 62.300 -0.033 0.000 0.823 366 V CB 0.874 32.680 31.823 -0.028 0.000 1.010 366 V HN 0.710 nan 8.190 nan 0.000 0.443 367 I N 3.747 124.273 120.570 -0.073 0.000 2.556 367 I HA 0.287 4.457 4.170 0.000 0.000 0.284 367 I C 0.618 176.653 176.117 -0.138 0.000 1.114 367 I CA 0.859 62.090 61.300 -0.115 0.000 1.418 367 I CB 1.114 39.040 38.000 -0.122 0.000 1.394 367 I HN 0.636 nan 8.210 nan 0.000 0.552 368 S N 5.567 121.175 115.700 -0.154 0.000 2.542 368 S HA 0.469 4.939 4.470 0.000 0.000 0.293 368 S C -0.258 174.302 174.600 -0.068 0.000 1.089 368 S CA -0.706 57.438 58.200 -0.093 0.000 0.961 368 S CB 0.960 64.156 63.200 -0.008 0.000 1.062 368 S HN 0.766 nan 8.310 nan 0.000 0.483 369 H N 1.991 120.971 119.070 -0.151 0.000 2.598 369 H HA 0.637 5.193 4.556 0.000 0.000 0.371 369 H C -0.062 175.217 175.328 -0.081 0.000 1.468 369 H CA -1.025 54.949 56.048 -0.124 0.000 1.454 369 H CB 0.422 30.117 29.762 -0.112 0.000 1.579 369 H HN 0.286 nan 8.280 nan 0.000 0.611 370 R N -0.270 120.180 120.500 -0.083 0.000 2.902 370 R HA 0.215 4.555 4.340 0.000 0.000 0.258 370 R C 1.152 177.229 176.300 -0.372 0.000 1.071 370 R CA -0.897 55.085 56.100 -0.196 0.000 1.024 370 R CB 1.463 31.721 30.300 -0.069 0.000 1.184 370 R HN 0.742 nan 8.270 nan 0.000 0.492 371 S N 0.266 115.783 115.700 -0.306 0.000 2.365 371 S HA -0.116 4.354 4.470 0.000 0.000 0.225 371 S C 1.010 175.494 174.600 -0.193 0.000 1.039 371 S CA 1.891 59.927 58.200 -0.274 0.000 1.033 371 S CB -0.215 62.851 63.200 -0.223 0.000 0.887 371 S HN 0.706 nan 8.310 nan 0.000 0.447 372 G N 2.201 110.919 108.800 -0.136 0.000 2.393 372 G HA2 0.467 4.427 3.960 0.000 0.000 0.311 372 G HA3 0.467 4.427 3.960 0.000 0.000 0.311 372 G C -0.369 174.494 174.900 -0.062 0.000 1.067 372 G CA -0.330 44.717 45.100 -0.088 0.000 1.000 372 G HN 0.092 nan 8.290 nan 0.000 0.422 373 E N 0.442 120.612 120.200 -0.050 0.000 2.334 373 E HA 0.646 4.997 4.350 0.000 0.000 0.256 373 E C 0.355 176.949 176.600 -0.009 0.000 0.958 373 E CA -0.433 55.956 56.400 -0.019 0.000 0.821 373 E CB 2.167 31.860 29.700 -0.011 0.000 1.269 373 E HN 0.570 nan 8.360 nan 0.000 0.413 374 T N -2.694 111.863 114.554 0.005 0.000 2.773 374 T HA 0.195 4.546 4.350 0.000 0.000 0.278 374 T C 0.969 175.673 174.700 0.006 0.000 1.011 374 T CA -0.645 61.457 62.100 0.002 0.000 1.014 374 T CB 0.864 69.733 68.868 0.002 0.000 1.293 374 T HN 0.394 nan 8.240 nan 0.000 0.554 375 E N 0.461 120.665 120.200 0.006 0.000 2.396 375 E HA -0.172 4.178 4.350 0.000 0.000 0.200 375 E C 0.369 176.976 176.600 0.011 0.000 1.023 375 E CA 0.596 57.001 56.400 0.008 0.000 0.857 375 E CB -0.696 29.009 29.700 0.010 0.000 0.775 375 E HN 0.777 nan 8.360 nan 0.000 0.525 376 D N 0.743 121.153 120.400 0.017 0.000 2.488 376 D HA 0.080 4.720 4.640 0.000 0.000 0.238 376 D C -0.345 175.976 176.300 0.035 0.000 1.138 376 D CA 0.721 54.738 54.000 0.029 0.000 0.873 376 D CB 0.769 41.592 40.800 0.039 0.000 1.183 376 D HN 0.150 nan 8.370 nan 0.000 0.458 377 A N 3.111 125.953 122.820 0.037 0.000 2.631 377 A HA 0.157 4.477 4.320 0.000 0.000 0.294 377 A C 1.506 179.125 177.584 0.058 0.000 1.156 377 A CA -0.363 51.689 52.037 0.025 0.000 0.963 377 A CB 0.214 19.219 19.000 0.008 0.000 1.202 377 A HN 0.612 nan 8.150 nan 0.000 0.523 378 T N 1.239 115.859 114.554 0.110 0.000 2.737 378 T HA -0.230 4.120 4.350 0.000 0.000 0.269 378 T C 1.854 176.652 174.700 0.163 0.000 1.040 378 T CA 2.035 64.236 62.100 0.169 0.000 1.142 378 T CB -0.698 68.319 68.868 0.247 0.000 0.861 378 T HN 0.792 nan 8.240 nan 0.000 0.456 379 I N 0.184 120.808 120.570 0.089 0.000 2.454 379 I HA 0.018 4.188 4.170 0.000 0.000 0.254 379 I C 2.642 178.735 176.117 -0.040 0.000 1.156 379 I CA 1.134 62.400 61.300 -0.056 0.000 1.433 379 I CB -0.652 37.218 38.000 -0.216 0.000 1.082 379 I HN 0.127 nan 8.210 nan 0.000 0.432 380 A N 1.888 124.694 122.820 -0.023 0.000 1.873 380 A HA -0.219 4.101 4.320 0.000 0.000 0.215 380 A C 1.810 179.410 177.584 0.026 0.000 1.186 380 A CA 2.289 54.313 52.037 -0.021 0.000 0.616 380 A CB -0.926 18.059 19.000 -0.025 0.000 0.823 380 A HN 0.499 nan 8.150 nan 0.000 0.442 381 D N -0.658 119.791 120.400 0.082 0.000 2.117 381 D HA -0.121 4.519 4.640 0.000 0.000 0.197 381 D C 1.799 178.185 176.300 0.144 0.000 0.987 381 D CA 1.181 55.276 54.000 0.159 0.000 0.829 381 D CB -0.177 40.734 40.800 0.184 0.000 0.961 381 D HN 0.315 nan 8.370 nan 0.000 0.460 382 L N 0.791 122.080 121.223 0.109 0.000 2.017 382 L HA -0.099 4.241 4.340 0.000 0.000 0.208 382 L C 2.043 178.945 176.870 0.053 0.000 1.073 382 L CA 1.796 56.690 54.840 0.090 0.000 0.745 382 L CB -0.937 41.172 42.059 0.083 0.000 0.894 382 L HN 0.030 nan 8.230 nan 0.000 0.432 383 A N -1.137 121.693 122.820 0.016 0.000 1.883 383 A HA -0.179 4.141 4.320 0.000 0.000 0.217 383 A C 2.255 179.857 177.584 0.031 0.000 1.186 383 A CA 2.362 54.399 52.037 0.001 0.000 0.624 383 A CB -1.160 17.824 19.000 -0.026 0.000 0.822 383 A HN 0.330 nan 8.150 nan 0.000 0.444 384 V N -0.316 119.622 119.914 0.040 0.000 2.323 384 V HA -0.105 4.015 4.120 0.000 0.000 0.244 384 V C 2.809 179.025 176.094 0.202 0.000 1.041 384 V CA 1.835 64.165 62.300 0.051 0.000 1.025 384 V CB -1.450 30.310 31.823 -0.104 0.000 0.656 384 V HN 0.609 nan 8.190 nan 0.000 0.451 385 G N 0.178 109.122 108.800 0.240 0.000 2.470 385 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 385 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 385 G C 1.512 176.511 174.900 0.164 0.000 1.121 385 G CA 1.549 46.834 45.100 0.309 0.000 0.766 385 G HN 0.601 nan 8.290 nan 0.000 0.553 386 T N -3.116 111.498 114.554 0.101 0.000 3.069 386 T HA 0.520 4.870 4.350 0.000 0.000 0.252 386 T C 1.379 176.098 174.700 0.031 0.000 1.053 386 T CA 0.872 62.999 62.100 0.044 0.000 0.964 386 T CB 0.190 69.072 68.868 0.023 0.000 1.005 386 T HN 1.271 nan 8.240 nan 0.000 0.532 387 A N 0.622 123.478 122.820 0.060 0.000 2.640 387 A HA -0.066 4.254 4.320 0.000 0.000 0.300 387 A C 1.826 179.413 177.584 0.005 0.000 1.499 387 A CA 0.928 52.987 52.037 0.038 0.000 0.759 387 A CB -2.197 16.814 19.000 0.019 0.000 1.048 387 A HN 1.320 nan 8.150 nan 0.000 0.450 388 A N -0.843 121.978 122.820 0.002 0.000 1.933 388 A HA 0.367 4.687 4.320 0.000 0.000 0.218 388 A C 2.799 180.366 177.584 -0.028 0.000 1.175 388 A CA 2.332 54.360 52.037 -0.014 0.000 0.628 388 A CB -0.572 18.417 19.000 -0.019 0.000 0.814 388 A HN 2.788 nan 8.150 nan 0.000 0.444 389 G N -2.702 106.075 108.800 -0.037 0.000 2.232 389 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 389 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 389 G C 0.087 174.938 174.900 -0.080 0.000 0.996 389 G CA 0.356 45.416 45.100 -0.067 0.000 0.626 389 G HN 0.708 nan 8.290 nan 0.000 0.509 390 Q N -0.681 119.086 119.800 -0.056 0.000 2.418 390 Q HA 0.776 5.116 4.340 0.000 0.000 0.282 390 Q C -1.344 174.628 176.000 -0.047 0.000 1.044 390 Q CA -0.693 55.080 55.803 -0.050 0.000 0.813 390 Q CB 3.052 31.760 28.738 -0.049 0.000 1.428 390 Q HN 0.433 nan 8.270 nan 0.000 0.402 391 I N 0.676 121.220 120.570 -0.044 0.000 2.827 391 I HA 0.440 4.611 4.170 0.000 0.000 0.298 391 I C -1.893 174.165 176.117 -0.098 0.000 1.235 391 I CA -0.547 60.706 61.300 -0.078 0.000 1.021 391 I CB 2.019 39.971 38.000 -0.081 0.000 1.259 391 I HN 0.476 nan 8.210 nan 0.000 0.427 392 K N 4.429 124.727 120.400 -0.170 0.000 2.572 392 K HA 0.407 4.727 4.320 0.000 0.000 0.244 392 K C -0.741 175.499 176.600 -0.600 0.000 0.965 392 K CA -0.224 55.914 56.287 -0.247 0.000 0.943 392 K CB 1.401 33.816 32.500 -0.141 0.000 1.154 392 K HN 0.634 nan 8.250 nan 0.000 0.447 393 T N 1.967 116.111 114.554 -0.684 0.000 3.475 393 T HA 0.364 4.714 4.350 0.000 0.000 0.310 393 T C -0.123 174.199 174.700 -0.630 0.000 0.963 393 T CA 0.412 61.955 62.100 -0.929 0.000 0.985 393 T CB -0.001 68.503 68.868 -0.607 0.000 1.198 393 T HN 0.951 nan 8.240 nan 0.000 0.508 394 G N 0.825 109.384 108.800 -0.403 0.000 2.525 394 G HA2 0.073 4.033 3.960 0.000 0.000 0.685 394 G HA3 0.073 4.033 3.960 0.000 0.000 0.685 394 G C -0.254 174.688 174.900 0.070 0.000 1.290 394 G CA -0.293 44.816 45.100 0.015 0.000 0.915 394 G HN 0.468 nan 8.290 nan 0.000 0.548 395 S N -1.558 114.133 115.700 -0.014 0.000 2.612 395 S HA 0.377 4.847 4.470 0.000 0.000 0.253 395 S C 1.277 175.714 174.600 -0.272 0.000 1.346 395 S CA 0.715 58.798 58.200 -0.194 0.000 0.976 395 S CB 0.480 63.482 63.200 -0.330 0.000 0.949 395 S HN 1.056 nan 8.310 nan 0.000 0.584 396 M N 2.851 122.032 119.600 -0.698 0.000 3.057 396 M HA 0.305 4.785 4.480 0.000 0.000 0.246 396 M C -0.397 175.468 176.300 -0.725 0.000 1.289 396 M CA -0.040 54.877 55.300 -0.639 0.000 1.161 396 M CB -1.053 31.204 32.600 -0.572 0.000 1.302 396 M HN 0.538 nan 8.290 nan 0.000 0.483 397 S N -0.466 114.912 115.700 -0.538 0.000 2.596 397 S HA 0.866 5.336 4.470 0.000 0.000 0.270 397 S C -0.987 173.550 174.600 -0.105 0.000 1.155 397 S CA -1.049 56.998 58.200 -0.254 0.000 0.827 397 S CB 1.638 64.738 63.200 -0.167 0.000 1.130 397 S HN 0.489 nan 8.310 nan 0.000 0.467 398 R N 0.393 120.879 120.500 -0.022 0.000 1.234 398 R HA -0.086 4.254 4.340 0.000 0.000 0.419 398 R C 0.347 176.649 176.300 0.005 0.000 1.334 398 R CA 0.508 56.608 56.100 0.000 0.000 1.106 398 R CB -1.700 28.596 30.300 -0.008 0.000 3.296 398 R HN 0.795 nan 8.270 nan 0.000 0.499 399 S N 1.446 117.155 115.700 0.015 0.000 2.447 399 S HA -0.144 4.326 4.470 0.000 0.000 0.233 399 S C 1.427 176.029 174.600 0.003 0.000 1.006 399 S CA 1.448 59.658 58.200 0.016 0.000 0.957 399 S CB -0.136 63.077 63.200 0.021 0.000 0.773 399 S HN 0.768 nan 8.310 nan 0.000 0.507 400 D N 1.372 121.772 120.400 0.001 0.000 2.221 400 D HA -0.173 4.467 4.640 0.000 0.000 0.204 400 D C 1.681 177.972 176.300 -0.015 0.000 0.982 400 D CA 0.822 54.819 54.000 -0.005 0.000 0.857 400 D CB -0.089 40.708 40.800 -0.005 0.000 0.934 400 D HN 0.291 nan 8.370 nan 0.000 0.475 401 R N 0.907 121.396 120.500 -0.019 0.000 2.074 401 R HA 0.047 4.387 4.340 0.000 0.000 0.218 401 R C 2.835 179.066 176.300 -0.115 0.000 1.137 401 R CA 1.060 57.121 56.100 -0.066 0.000 0.998 401 R CB -1.566 28.730 30.300 -0.007 0.000 0.895 401 R HN 0.350 nan 8.270 nan 0.000 0.442 402 V N -0.368 119.558 119.914 0.021 0.000 2.759 402 V HA 0.057 4.177 4.120 0.000 0.000 0.256 402 V C 2.267 178.391 176.094 0.050 0.000 1.080 402 V CA 1.510 63.887 62.300 0.128 0.000 1.101 402 V CB -1.044 30.851 31.823 0.119 0.000 0.698 402 V HN 0.160 nan 8.190 nan 0.000 0.477 403 A N 0.911 123.728 122.820 -0.004 0.000 1.940 403 A HA -0.231 4.089 4.320 0.000 0.000 0.219 403 A C 2.185 179.743 177.584 -0.043 0.000 1.176 403 A CA 2.426 54.457 52.037 -0.010 0.000 0.631 403 A CB -0.599 18.396 19.000 -0.009 0.000 0.814 403 A HN 0.564 nan 8.150 nan 0.000 0.446 404 K N -0.965 119.355 120.400 -0.132 0.000 2.057 404 K HA -0.097 4.223 4.320 0.000 0.000 0.207 404 K C 1.673 178.163 176.600 -0.183 0.000 1.049 404 K CA 1.654 57.819 56.287 -0.204 0.000 0.931 404 K CB -0.607 31.681 32.500 -0.354 0.000 0.714 404 K HN 0.610 nan 8.250 nan 0.000 0.440 405 Y N 1.358 121.631 120.300 -0.045 0.000 2.181 405 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 405 Y C 1.867 177.745 175.900 -0.038 0.000 1.146 405 Y CA 0.971 59.041 58.100 -0.050 0.000 1.164 405 Y CB -0.651 37.771 38.460 -0.064 0.000 0.982 405 Y HN 0.121 nan 8.280 nan 0.000 0.515 406 N N 0.055 118.825 118.700 0.118 0.000 2.149 406 N HA -0.195 4.545 4.740 0.000 0.000 0.188 406 N C 1.877 177.409 175.510 0.037 0.000 1.019 406 N CA 1.414 54.502 53.050 0.063 0.000 0.857 406 N CB -0.484 38.032 38.487 0.048 0.000 0.997 406 N HN 0.378 nan 8.380 nan 0.000 0.426 407 Q N 0.853 120.667 119.800 0.023 0.000 2.079 407 Q HA 0.079 4.419 4.340 0.000 0.000 0.200 407 Q C 2.023 178.024 176.000 0.002 0.000 0.974 407 Q CA 0.961 56.774 55.803 0.017 0.000 0.840 407 Q CB -0.293 28.454 28.738 0.015 0.000 0.898 407 Q HN 0.360 nan 8.270 nan 0.000 0.430 408 L N -0.290 120.935 121.223 0.003 0.000 2.042 408 L HA -0.204 4.136 4.340 0.000 0.000 0.210 408 L C 2.335 179.193 176.870 -0.020 0.000 1.076 408 L CA 1.179 56.014 54.840 -0.009 0.000 0.749 408 L CB -0.536 41.546 42.059 0.039 0.000 0.893 408 L HN 0.292 nan 8.230 nan 0.000 0.432 409 I N -0.495 120.078 120.570 0.005 0.000 2.127 409 I HA -0.337 3.834 4.170 0.000 0.000 0.241 409 I C 2.844 178.948 176.117 -0.022 0.000 1.075 409 I CA 1.437 62.731 61.300 -0.010 0.000 1.334 409 I CB -0.322 37.681 38.000 0.004 0.000 1.040 409 I HN 0.205 nan 8.210 nan 0.000 0.405 410 R N 0.512 121.007 120.500 -0.009 0.000 2.083 410 R HA -0.159 4.181 4.340 0.000 0.000 0.237 410 R C 2.317 178.599 176.300 -0.030 0.000 1.137 410 R CA 1.548 57.646 56.100 -0.004 0.000 0.951 410 R CB -0.447 29.866 30.300 0.021 0.000 0.851 410 R HN 0.380 nan 8.270 nan 0.000 0.434 411 I N 0.417 120.939 120.570 -0.080 0.000 2.252 411 I HA -0.247 3.923 4.170 0.000 0.000 0.245 411 I C 2.578 178.547 176.117 -0.246 0.000 1.102 411 I CA 1.278 62.437 61.300 -0.236 0.000 1.385 411 I CB -0.267 37.496 38.000 -0.394 0.000 1.064 411 I HN 0.277 nan 8.210 nan 0.000 0.414 412 E N 1.040 121.147 120.200 -0.155 0.000 2.107 412 E HA -0.268 4.082 4.350 0.000 0.000 0.191 412 E C 2.101 178.653 176.600 -0.080 0.000 0.982 412 E CA 1.006 57.336 56.400 -0.116 0.000 0.809 412 E CB 0.048 29.705 29.700 -0.072 0.000 0.756 412 E HN 0.418 nan 8.360 nan 0.000 0.459 413 E N 0.037 120.202 120.200 -0.057 0.000 2.058 413 E HA -0.257 4.093 4.350 0.000 0.000 0.194 413 E C 1.912 178.496 176.600 -0.026 0.000 0.997 413 E CA 1.247 57.628 56.400 -0.032 0.000 0.801 413 E CB -0.156 29.534 29.700 -0.017 0.000 0.746 413 E HN 0.337 nan 8.360 nan 0.000 0.450 414 A N 0.623 123.424 122.820 -0.031 0.000 1.877 414 A HA -0.125 4.195 4.320 0.000 0.000 0.216 414 A C 2.154 179.722 177.584 -0.025 0.000 1.186 414 A CA 1.226 53.261 52.037 -0.005 0.000 0.620 414 A CB -0.436 18.595 19.000 0.051 0.000 0.822 414 A HN 0.315 nan 8.150 nan 0.000 0.443 415 L N -1.917 119.248 121.223 -0.097 0.000 2.354 415 L HA 0.220 4.560 4.340 0.000 0.000 0.212 415 L C 1.941 178.787 176.870 -0.040 0.000 1.091 415 L CA 0.369 55.148 54.840 -0.101 0.000 0.828 415 L CB -0.809 41.091 42.059 -0.264 0.000 0.973 415 L HN 0.634 nan 8.230 nan 0.000 0.461 416 G N 0.858 109.633 108.800 -0.041 0.000 2.634 416 G HA2 -0.366 3.594 3.960 0.000 0.000 0.309 416 G HA3 -0.366 3.594 3.960 0.000 0.000 0.309 416 G C 0.705 175.606 174.900 0.002 0.000 1.265 416 G CA 0.493 45.584 45.100 -0.014 0.000 0.998 416 G HN 0.301 nan 8.290 nan 0.000 0.551 417 E N 1.016 121.228 120.200 0.020 0.000 2.516 417 E HA 0.011 4.361 4.350 0.000 0.000 0.199 417 E C 2.341 178.972 176.600 0.051 0.000 1.069 417 E CA 0.605 57.025 56.400 0.034 0.000 0.876 417 E CB -0.077 29.642 29.700 0.032 0.000 0.843 417 E HN 0.618 nan 8.360 nan 0.000 0.530 418 K N 0.372 120.809 120.400 0.063 0.000 2.360 418 K HA -0.034 4.286 4.320 0.000 0.000 0.201 418 K C 0.689 177.386 176.600 0.162 0.000 1.046 418 K CA 0.804 57.165 56.287 0.122 0.000 0.945 418 K CB 0.225 32.821 32.500 0.160 0.000 0.750 418 K HN -0.074 nan 8.250 nan 0.000 0.464 419 A N 2.566 125.434 122.820 0.080 0.000 2.842 419 A HA 0.287 4.607 4.320 0.000 0.000 0.339 419 A C -2.636 174.983 177.584 0.057 0.000 1.177 419 A CA -1.514 50.565 52.037 0.071 0.000 0.797 419 A CB 0.354 19.318 19.000 -0.060 0.000 1.094 419 A HN -0.100 nan 8.150 nan 0.000 0.474 420 P HA 0.033 nan 4.420 nan 0.000 0.271 420 P C -0.923 176.427 177.300 0.083 0.000 1.216 420 P CA 0.209 63.349 63.100 0.066 0.000 0.776 420 P CB 0.453 32.178 31.700 0.041 0.000 0.881 421 Y N 3.349 123.643 120.300 -0.010 0.000 2.425 421 Y HA 0.185 4.735 4.550 0.000 0.000 0.347 421 Y C 1.199 177.093 175.900 -0.011 0.000 0.976 421 Y CA 0.063 58.154 58.100 -0.014 0.000 1.190 421 Y CB 0.101 38.549 38.460 -0.020 0.000 1.136 421 Y HN 0.250 nan 8.280 nan 0.000 0.517 422 N N 3.824 122.329 118.700 -0.325 0.000 2.392 422 N HA 0.146 4.886 4.740 0.000 0.000 0.177 422 N C 1.003 176.377 175.510 -0.227 0.000 1.066 422 N CA 0.979 53.908 53.050 -0.202 0.000 0.895 422 N CB 0.262 38.655 38.487 -0.157 0.000 0.988 422 N HN 1.001 nan 8.380 nan 0.000 0.457 423 G N 1.934 110.459 108.800 -0.459 0.000 2.525 423 G HA2 -0.382 3.578 3.960 0.000 0.000 0.248 423 G HA3 -0.382 3.578 3.960 0.000 0.000 0.248 423 G C 0.794 175.592 174.900 -0.170 0.000 1.238 423 G CA 0.407 45.356 45.100 -0.253 0.000 0.926 423 G HN 0.419 nan 8.290 nan 0.000 0.574 424 R N 1.224 121.678 120.500 -0.076 0.000 2.127 424 R HA -0.121 4.219 4.340 0.000 0.000 0.238 424 R C 2.444 178.705 176.300 -0.064 0.000 1.134 424 R CA 2.292 58.358 56.100 -0.057 0.000 0.975 424 R CB -0.641 29.644 30.300 -0.025 0.000 0.865 424 R HN 0.801 nan 8.270 nan 0.000 0.447 425 K N 0.781 121.141 120.400 -0.066 0.000 2.218 425 K HA -0.157 4.163 4.320 0.000 0.000 0.205 425 K C 1.437 177.994 176.600 -0.070 0.000 1.046 425 K CA 1.675 57.926 56.287 -0.060 0.000 0.933 425 K CB -0.110 32.359 32.500 -0.051 0.000 0.728 425 K HN 0.231 nan 8.250 nan 0.000 0.454 426 E N 1.077 121.218 120.200 -0.099 0.000 2.160 426 E HA -0.109 4.241 4.350 0.000 0.000 0.195 426 E C 0.810 177.367 176.600 -0.072 0.000 0.991 426 E CA 0.792 57.135 56.400 -0.096 0.000 0.810 426 E CB -0.344 29.274 29.700 -0.136 0.000 0.742 426 E HN 0.484 nan 8.360 nan 0.000 0.466 427 I N 2.158 122.687 120.570 -0.068 0.000 2.556 427 I HA -0.020 4.150 4.170 0.000 0.000 0.284 427 I C 0.657 176.742 176.117 -0.052 0.000 1.114 427 I CA -0.435 60.832 61.300 -0.056 0.000 1.418 427 I CB 0.357 38.328 38.000 -0.049 0.000 1.394 427 I HN -0.277 nan 8.210 nan 0.000 0.552 428 K N 5.044 125.411 120.400 -0.055 0.000 2.436 428 K HA 0.250 4.570 4.320 0.000 0.000 0.282 428 K C 0.838 177.401 176.600 -0.061 0.000 1.044 428 K CA 1.029 57.278 56.287 -0.063 0.000 1.028 428 K CB -0.041 32.407 32.500 -0.086 0.000 0.919 428 K HN 0.811 nan 8.250 nan 0.000 0.474 429 G N 2.829 111.597 108.800 -0.053 0.000 2.175 429 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 429 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 429 G C -0.365 174.513 174.900 -0.036 0.000 0.982 429 G CA -0.029 45.043 45.100 -0.045 0.000 0.641 429 G HN 0.563 nan 8.290 nan 0.000 0.527 430 Q N 0.287 120.065 119.800 -0.036 0.000 2.222 430 Q HA 0.803 5.143 4.340 0.000 0.000 0.252 430 Q C 0.391 176.373 176.000 -0.030 0.000 0.926 430 Q CA 0.313 56.097 55.803 -0.031 0.000 0.899 430 Q CB 1.919 30.637 28.738 -0.033 0.000 1.250 430 Q HN 0.842 nan 8.270 nan 0.000 0.441 431 A N 0.000 122.805 122.820 -0.024 0.000 2.254 431 A HA 0.000 4.320 4.320 0.000 0.000 0.244 431 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 431 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486