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 2qe7_1_C DATA FIRST_RESID 27 DATA SEQUENCE EVGTVIQVGD GIARVHGLEK VMAGELLEFE NGVMGMAQNL EEDNVGVVIL DATA SEQUENCE GPYTEIREGT QVKRTGRIME VPVGEALLGR VVNPLGQPLD GRGPIETAEY DATA SEQUENCE RPIESPAPGV MDRKSVHEPL QTGIKAIDSM IPIGRGQREL IIGDRQTGKT DATA SEQUENCE TIAIDTIINQ KGQDVICIYV AIGQKQSTVA GVVETLRQHD ALDYTIVVTA DATA SEQUENCE SASEPAPLLY LAPYAGCAMG EYFMYKGKHA LVVYDDLSKQ AAAYRELSLL DATA SEQUENCE LRRPPGREAY PGDVFYLHSR LLERAAKLSD EKGGGSLTAL PFIETQAGDV DATA SEQUENCE SAYIPTNVIS ITDGQIFLES DLFYSGVRPA VNVGISVSRV GGAAQIKAMK DATA SEQUENCE KVAGTLRLDL AQYRELQAFA QFGSDLDKAT QAKLNRGERT VEILKQDEHK DATA SEQUENCE PMPVEEQVIS IYAVTNGFMD DIPVEDVRRF EEELLSFMRA NKDSLLDHIR DATA SEQUENCE QTGELPDTKE LDAAIEEFKK GFTP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.564 176.600 -0.061 0.000 1.382 27 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 27 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 28 V N 1.998 121.881 119.914 -0.053 0.000 2.384 28 V HA 0.696 4.814 4.120 -0.004 0.000 0.287 28 V C 0.387 176.449 176.094 -0.054 0.000 1.020 28 V CA 0.268 62.539 62.300 -0.049 0.000 0.850 28 V CB 1.083 32.891 31.823 -0.026 0.000 0.987 28 V HN 0.432 nan 8.190 nan 0.000 0.436 29 G N 2.684 111.448 108.800 -0.060 0.000 2.820 29 G HA2 0.732 4.690 3.960 -0.004 0.000 0.291 29 G HA3 0.732 4.690 3.960 -0.004 0.000 0.291 29 G C -0.640 174.269 174.900 0.015 0.000 1.323 29 G CA -0.454 44.618 45.100 -0.048 0.000 1.055 29 G HN 0.704 nan 8.290 nan 0.000 0.520 30 T N -1.508 113.089 114.554 0.073 0.000 3.105 30 T HA 0.419 4.767 4.350 -0.004 0.000 0.321 30 T C -0.677 174.103 174.700 0.133 0.000 1.135 30 T CA -0.432 61.734 62.100 0.109 0.000 1.053 30 T CB 1.389 70.326 68.868 0.115 0.000 1.133 30 T HN 0.482 nan 8.240 nan 0.000 0.463 31 V N 6.942 126.942 119.914 0.143 0.000 2.655 31 V HA 0.230 4.348 4.120 -0.004 0.000 0.300 31 V C 1.653 177.806 176.094 0.097 0.000 1.044 31 V CA 0.521 62.906 62.300 0.142 0.000 1.095 31 V CB 0.662 32.583 31.823 0.164 0.000 0.952 31 V HN 0.844 nan 8.190 nan 0.000 0.485 32 I N 1.215 121.835 120.570 0.083 0.000 4.471 32 I HA 0.371 4.539 4.170 -0.004 0.000 0.326 32 I C 0.190 176.329 176.117 0.038 0.000 1.300 32 I CA 0.039 61.369 61.300 0.050 0.000 1.237 32 I CB 0.606 38.629 38.000 0.038 0.000 1.195 32 I HN 0.613 nan 8.210 nan 0.000 0.427 33 Q N 2.212 122.039 119.800 0.045 0.000 2.284 33 Q HA 0.683 5.020 4.340 -0.004 0.000 0.269 33 Q C -1.335 174.687 176.000 0.037 0.000 1.026 33 Q CA -0.753 55.069 55.803 0.032 0.000 0.831 33 Q CB 3.193 31.945 28.738 0.023 0.000 1.322 33 Q HN 0.123 nan 8.270 nan 0.000 0.419 34 V N -0.547 119.383 119.914 0.026 0.000 2.789 34 V HA 1.012 5.130 4.120 -0.004 0.000 0.311 34 V C -0.026 176.072 176.094 0.006 0.000 1.073 34 V CA -0.747 61.565 62.300 0.019 0.000 0.921 34 V CB 1.931 33.763 31.823 0.015 0.000 1.009 34 V HN 0.915 nan 8.190 nan 0.000 0.426 35 G N 0.563 109.356 108.800 -0.012 0.000 2.750 35 G HA2 0.549 4.506 3.960 -0.004 0.000 0.298 35 G HA3 0.549 4.506 3.960 -0.004 0.000 0.298 35 G C -0.775 174.076 174.900 -0.083 0.000 1.412 35 G CA -0.375 44.705 45.100 -0.033 0.000 1.078 35 G HN 0.676 nan 8.290 nan 0.000 0.573 36 D N 0.325 120.642 120.400 -0.138 0.000 2.837 36 D HA -0.215 4.422 4.640 -0.004 0.000 0.230 36 D C 1.633 177.753 176.300 -0.300 0.000 1.152 36 D CA 2.715 56.573 54.000 -0.237 0.000 0.736 36 D CB -1.006 39.703 40.800 -0.150 0.000 1.084 36 D HN 2.183 nan 8.370 nan 0.000 0.429 37 G N -0.877 107.743 108.800 -0.300 0.000 2.159 37 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.256 37 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.256 37 G C 0.295 175.155 174.900 -0.067 0.000 0.977 37 G CA 0.411 45.388 45.100 -0.204 0.000 0.652 37 G HN 0.511 nan 8.290 nan 0.000 0.531 38 I N 0.662 121.200 120.570 -0.053 0.000 2.474 38 I HA 0.719 4.887 4.170 -0.004 0.000 0.294 38 I C 0.330 176.461 176.117 0.023 0.000 1.005 38 I CA -0.482 60.816 61.300 -0.004 0.000 1.113 38 I CB 1.727 39.715 38.000 -0.021 0.000 1.289 38 I HN 0.322 nan 8.210 nan 0.000 0.436 39 A N 5.851 128.711 122.820 0.067 0.000 2.386 39 A HA 0.792 5.109 4.320 -0.004 0.000 0.311 39 A C -0.605 177.031 177.584 0.087 0.000 1.068 39 A CA -0.744 51.347 52.037 0.089 0.000 0.743 39 A CB 1.338 20.433 19.000 0.158 0.000 1.258 39 A HN 0.644 nan 8.150 nan 0.000 0.429 40 R N 1.032 121.577 120.500 0.074 0.000 2.205 40 R HA 0.495 4.833 4.340 -0.004 0.000 0.342 40 R C -0.686 175.671 176.300 0.093 0.000 1.058 40 R CA -0.094 56.048 56.100 0.071 0.000 0.904 40 R CB 0.770 31.102 30.300 0.054 0.000 1.089 40 R HN 0.441 nan 8.270 nan 0.000 0.471 41 V N 3.918 123.888 119.914 0.093 0.000 2.539 41 V HA 0.243 4.361 4.120 -0.004 0.000 0.292 41 V C 0.103 176.259 176.094 0.103 0.000 1.045 41 V CA -0.611 61.748 62.300 0.098 0.000 0.945 41 V CB 1.402 33.260 31.823 0.058 0.000 0.993 41 V HN 0.686 nan 8.190 nan 0.000 0.464 42 H N 3.067 122.149 119.070 0.020 0.000 2.495 42 H HA 0.513 5.066 4.556 -0.004 0.000 0.348 42 H C 0.494 175.824 175.328 0.002 0.000 1.113 42 H CA 0.326 56.381 56.048 0.011 0.000 1.195 42 H CB 1.795 31.565 29.762 0.013 0.000 1.521 42 H HN 0.880 nan 8.280 nan 0.000 0.509 43 G N 4.482 112.776 108.800 -0.843 0.000 2.165 43 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.226 43 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.226 43 G C 0.235 174.961 174.900 -0.291 0.000 1.035 43 G CA 0.179 44.834 45.100 -0.742 0.000 0.744 43 G HN 0.622 nan 8.290 nan 0.000 0.501 44 L N 0.682 121.782 121.223 -0.205 0.000 3.001 44 L HA 0.191 4.529 4.340 -0.004 0.000 0.234 44 L C 1.891 178.698 176.870 -0.105 0.000 1.321 44 L CA -0.639 54.125 54.840 -0.127 0.000 1.138 44 L CB -0.055 41.943 42.059 -0.101 0.000 1.503 44 L HN 0.173 nan 8.230 nan 0.000 0.487 45 E N 1.304 121.435 120.200 -0.115 0.000 2.181 45 E HA -0.307 4.041 4.350 -0.004 0.000 0.225 45 E C 1.076 177.640 176.600 -0.059 0.000 1.073 45 E CA 1.893 58.243 56.400 -0.084 0.000 0.916 45 E CB -0.125 29.532 29.700 -0.072 0.000 0.793 45 E HN 0.484 nan 8.360 nan 0.000 0.472 46 K N 0.973 121.340 120.400 -0.055 0.000 2.493 46 K HA 0.147 4.465 4.320 -0.004 0.000 0.207 46 K C 0.216 176.790 176.600 -0.044 0.000 1.033 46 K CA -0.156 56.105 56.287 -0.043 0.000 1.161 46 K CB 0.600 33.077 32.500 -0.038 0.000 0.873 46 K HN 0.038 nan 8.250 nan 0.000 0.491 47 V N -0.739 119.145 119.914 -0.050 0.000 2.872 47 V HA 0.128 4.246 4.120 -0.004 0.000 0.307 47 V C 0.267 176.339 176.094 -0.038 0.000 1.072 47 V CA -0.574 61.697 62.300 -0.049 0.000 1.148 47 V CB 0.226 32.016 31.823 -0.055 0.000 0.954 47 V HN 0.113 nan 8.190 nan 0.000 0.490 48 M N 3.009 122.587 119.600 -0.036 0.000 2.444 48 M HA 0.662 5.140 4.480 -0.004 0.000 0.319 48 M C 0.339 176.625 176.300 -0.022 0.000 1.183 48 M CA -0.462 54.822 55.300 -0.027 0.000 1.032 48 M CB 1.389 33.973 32.600 -0.027 0.000 1.569 48 M HN 0.880 nan 8.290 nan 0.000 0.468 49 A N 1.225 124.036 122.820 -0.014 0.000 2.524 49 A HA 0.456 4.774 4.320 -0.004 0.000 0.250 49 A C 1.202 178.782 177.584 -0.008 0.000 1.078 49 A CA 0.516 52.549 52.037 -0.006 0.000 0.761 49 A CB -1.008 17.993 19.000 0.001 0.000 1.012 49 A HN 1.297 nan 8.150 nan 0.000 0.500 50 G N 1.465 110.263 108.800 -0.004 0.000 2.143 50 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.248 50 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.248 50 G C 0.101 174.989 174.900 -0.019 0.000 0.991 50 G CA 0.518 45.614 45.100 -0.008 0.000 0.689 50 G HN 1.165 nan 8.290 nan 0.000 0.522 51 E N -0.048 120.137 120.200 -0.025 0.000 2.354 51 E HA 0.456 4.803 4.350 -0.004 0.000 0.269 51 E C 0.485 177.061 176.600 -0.041 0.000 1.036 51 E CA -1.005 55.372 56.400 -0.038 0.000 0.876 51 E CB 0.353 30.025 29.700 -0.047 0.000 1.009 51 E HN 0.089 nan 8.360 nan 0.000 0.416 52 L N 5.361 126.556 121.223 -0.046 0.000 2.416 52 L HA 0.253 4.591 4.340 -0.004 0.000 0.272 52 L C -0.724 176.101 176.870 -0.074 0.000 1.161 52 L CA 0.434 55.246 54.840 -0.046 0.000 0.845 52 L CB 0.359 42.391 42.059 -0.046 0.000 1.119 52 L HN 0.574 nan 8.230 nan 0.000 0.464 53 L N 3.733 124.899 121.223 -0.094 0.000 2.388 53 L HA 0.547 4.885 4.340 -0.004 0.000 0.264 53 L C -0.491 176.262 176.870 -0.195 0.000 0.998 53 L CA -0.724 54.010 54.840 -0.176 0.000 0.817 53 L CB 2.303 44.202 42.059 -0.267 0.000 1.338 53 L HN 0.535 nan 8.230 nan 0.000 0.414 54 E N 1.259 121.332 120.200 -0.211 0.000 2.176 54 E HA 0.491 4.838 4.350 -0.004 0.000 0.267 54 E C -1.425 175.062 176.600 -0.189 0.000 0.893 54 E CA -0.631 55.692 56.400 -0.129 0.000 0.761 54 E CB 1.370 31.044 29.700 -0.043 0.000 1.133 54 E HN 0.278 nan 8.360 nan 0.000 0.409 55 F N 2.277 122.235 119.950 0.013 0.000 2.380 55 F HA 0.144 4.669 4.527 -0.004 0.000 0.325 55 F C 1.819 177.626 175.800 0.011 0.000 1.136 55 F CA -0.107 57.902 58.000 0.015 0.000 1.171 55 F CB 0.685 39.698 39.000 0.021 0.000 1.230 55 F HN 0.672 nan 8.300 nan 0.000 0.554 56 E N 0.869 121.198 120.200 0.215 0.000 2.172 56 E HA -0.348 4.000 4.350 -0.004 0.000 0.213 56 E C 1.374 178.033 176.600 0.099 0.000 1.051 56 E CA 2.032 58.504 56.400 0.121 0.000 0.860 56 E CB -0.258 29.506 29.700 0.106 0.000 0.755 56 E HN 0.588 nan 8.360 nan 0.000 0.462 57 N N -0.712 118.057 118.700 0.114 0.000 2.370 57 N HA 0.025 4.763 4.740 -0.004 0.000 0.198 57 N C 0.997 176.552 175.510 0.074 0.000 1.156 57 N CA 0.969 54.060 53.050 0.068 0.000 0.839 57 N CB 0.715 39.223 38.487 0.035 0.000 0.989 57 N HN 0.265 nan 8.380 nan 0.000 0.468 58 G N -0.807 108.054 108.800 0.103 0.000 2.225 58 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.254 58 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.254 58 G C -0.129 174.839 174.900 0.114 0.000 0.988 58 G CA 0.258 45.410 45.100 0.087 0.000 0.625 58 G HN 0.327 nan 8.290 nan 0.000 0.527 59 V N 3.466 123.471 119.914 0.153 0.000 2.655 59 V HA 0.388 4.506 4.120 -0.004 0.000 0.300 59 V C 1.132 177.418 176.094 0.321 0.000 1.044 59 V CA 0.225 62.633 62.300 0.180 0.000 1.095 59 V CB 1.152 33.038 31.823 0.104 0.000 0.952 59 V HN 0.365 nan 8.190 nan 0.000 0.485 60 M N 3.767 123.507 119.600 0.233 0.000 2.359 60 M HA 0.636 5.113 4.480 -0.004 0.000 0.322 60 M C 0.407 176.884 176.300 0.296 0.000 1.166 60 M CA -0.094 55.328 55.300 0.202 0.000 1.067 60 M CB 1.153 33.815 32.600 0.103 0.000 1.523 60 M HN 0.755 nan 8.290 nan 0.000 0.467 61 G N 1.435 110.346 108.800 0.186 0.000 2.708 61 G HA2 0.827 4.785 3.960 -0.004 0.000 0.289 61 G HA3 0.827 4.785 3.960 -0.004 0.000 0.289 61 G C -1.535 173.405 174.900 0.067 0.000 1.416 61 G CA -0.838 44.395 45.100 0.222 0.000 0.829 61 G HN 0.773 nan 8.290 nan 0.000 0.480 62 M N 0.212 119.858 119.600 0.076 0.000 2.464 62 M HA 0.803 5.280 4.480 -0.004 0.000 0.308 62 M C -0.417 175.900 176.300 0.028 0.000 1.127 62 M CA -0.994 54.326 55.300 0.033 0.000 0.913 62 M CB 2.488 35.115 32.600 0.045 0.000 1.689 62 M HN 0.787 nan 8.290 nan 0.000 0.445 63 A N 2.913 125.733 122.820 -0.000 0.000 2.444 63 A HA 0.244 4.562 4.320 -0.004 0.000 0.287 63 A C 0.499 178.095 177.584 0.019 0.000 1.195 63 A CA -0.240 51.797 52.037 0.000 0.000 0.858 63 A CB 0.308 19.296 19.000 -0.020 0.000 1.117 63 A HN 0.993 nan 8.150 nan 0.000 0.521 64 Q N 3.527 123.347 119.800 0.034 0.000 2.107 64 Q HA 0.043 4.381 4.340 -0.004 0.000 0.195 64 Q C 0.006 176.025 176.000 0.032 0.000 0.964 64 Q CA 1.795 57.625 55.803 0.044 0.000 0.833 64 Q CB 0.115 28.884 28.738 0.053 0.000 0.910 64 Q HN 0.858 nan 8.270 nan 0.000 0.465 65 N N -0.569 118.146 118.700 0.025 0.000 2.272 65 N HA 0.467 5.205 4.740 -0.004 0.000 0.305 65 N C -1.604 173.913 175.510 0.012 0.000 1.103 65 N CA -0.484 52.578 53.050 0.019 0.000 0.791 65 N CB 1.995 40.493 38.487 0.018 0.000 1.356 65 N HN 0.037 nan 8.380 nan 0.000 0.486 66 L N 1.790 123.018 121.223 0.008 0.000 2.417 66 L HA 0.313 4.651 4.340 -0.004 0.000 0.258 66 L C 0.195 177.068 176.870 0.006 0.000 1.088 66 L CA -0.464 54.378 54.840 0.002 0.000 0.975 66 L CB -0.191 41.866 42.059 -0.003 0.000 1.341 66 L HN 0.453 nan 8.230 nan 0.000 0.431 67 E N 1.092 121.298 120.200 0.010 0.000 2.428 67 E HA -0.103 4.245 4.350 -0.004 0.000 0.257 67 E C 0.757 177.364 176.600 0.012 0.000 1.197 67 E CA -0.090 56.318 56.400 0.013 0.000 0.974 67 E CB 1.171 30.882 29.700 0.018 0.000 0.976 67 E HN 0.484 nan 8.360 nan 0.000 0.463 68 E N 0.794 121.002 120.200 0.013 0.000 2.049 68 E HA -0.246 4.101 4.350 -0.004 0.000 0.198 68 E C 0.506 177.116 176.600 0.017 0.000 1.007 68 E CA 2.036 58.444 56.400 0.013 0.000 0.809 68 E CB 0.153 29.861 29.700 0.013 0.000 0.749 68 E HN 0.516 nan 8.360 nan 0.000 0.450 69 D N -0.634 119.784 120.400 0.030 0.000 2.571 69 D HA 0.107 4.745 4.640 -0.004 0.000 0.239 69 D C -0.969 175.378 176.300 0.078 0.000 1.267 69 D CA -0.415 53.616 54.000 0.052 0.000 0.823 69 D CB -0.336 40.501 40.800 0.062 0.000 1.056 69 D HN 0.241 nan 8.370 nan 0.000 0.494 70 N N -1.862 116.866 118.700 0.047 0.000 3.265 70 N HA 0.356 5.094 4.740 -0.004 0.000 0.235 70 N C -1.815 173.709 175.510 0.023 0.000 1.343 70 N CA -0.930 52.149 53.050 0.049 0.000 0.904 70 N CB 1.209 39.749 38.487 0.089 0.000 1.492 70 N HN -0.184 nan 8.380 nan 0.000 0.504 71 V N -0.152 119.771 119.914 0.015 0.000 2.532 71 V HA 0.793 4.911 4.120 -0.004 0.000 0.295 71 V C 0.779 176.889 176.094 0.028 0.000 1.041 71 V CA -0.438 61.868 62.300 0.009 0.000 0.926 71 V CB 1.441 33.258 31.823 -0.012 0.000 0.992 71 V HN 0.883 nan 8.190 nan 0.000 0.457 72 G N 3.650 112.466 108.800 0.027 0.000 2.350 72 G HA2 0.516 4.474 3.960 -0.004 0.000 0.306 72 G HA3 0.516 4.474 3.960 -0.004 0.000 0.306 72 G C -0.713 174.215 174.900 0.047 0.000 1.094 72 G CA -0.168 44.954 45.100 0.037 0.000 0.953 72 G HN 0.509 nan 8.290 nan 0.000 0.420 73 V N 3.033 122.991 119.914 0.074 0.000 2.483 73 V HA 0.351 4.468 4.120 -0.004 0.000 0.295 73 V C 0.046 176.220 176.094 0.132 0.000 1.035 73 V CA -0.742 61.619 62.300 0.100 0.000 0.896 73 V CB 1.907 33.807 31.823 0.128 0.000 0.986 73 V HN 0.445 nan 8.190 nan 0.000 0.447 74 V N 5.892 125.884 119.914 0.129 0.000 2.350 74 V HA 0.388 4.506 4.120 -0.004 0.000 0.276 74 V C 0.189 176.393 176.094 0.183 0.000 1.028 74 V CA -0.384 61.992 62.300 0.127 0.000 0.860 74 V CB 1.288 33.176 31.823 0.108 0.000 0.990 74 V HN 0.641 nan 8.190 nan 0.000 0.453 75 I N 6.042 126.718 120.570 0.175 0.000 2.598 75 I HA 0.102 4.270 4.170 -0.004 0.000 0.284 75 I C 0.576 176.783 176.117 0.149 0.000 1.140 75 I CA 0.227 61.637 61.300 0.183 0.000 1.420 75 I CB 0.579 38.596 38.000 0.028 0.000 1.387 75 I HN 0.512 nan 8.210 nan 0.000 0.553 76 L N 6.984 128.311 121.223 0.172 0.000 2.984 76 L HA 0.462 4.800 4.340 -0.004 0.000 0.246 76 L C 0.643 177.584 176.870 0.118 0.000 1.268 76 L CA -0.175 54.747 54.840 0.137 0.000 1.054 76 L CB -0.204 41.932 42.059 0.128 0.000 1.393 76 L HN 0.890 nan 8.230 nan 0.000 0.532 77 G N -0.976 107.894 108.800 0.117 0.000 2.348 77 G HA2 0.211 4.168 3.960 -0.004 0.000 0.296 77 G HA3 0.211 4.168 3.960 -0.004 0.000 0.296 77 G C -3.052 171.904 174.900 0.093 0.000 1.258 77 G CA -0.750 44.407 45.100 0.095 0.000 0.868 77 G HN -0.241 nan 8.290 nan 0.000 0.488 78 P HA 0.112 nan 4.420 nan 0.000 0.253 78 P C -0.192 177.037 177.300 -0.117 0.000 1.159 78 P CA 0.538 63.583 63.100 -0.092 0.000 0.779 78 P CB -0.312 31.327 31.700 -0.102 0.000 0.745 79 Y N 0.946 121.199 120.300 -0.079 0.000 2.462 79 Y HA 0.143 4.690 4.550 -0.004 0.000 0.261 79 Y C 2.018 177.852 175.900 -0.111 0.000 1.146 79 Y CA 0.294 58.320 58.100 -0.122 0.000 1.283 79 Y CB -0.912 37.496 38.460 -0.086 0.000 1.090 79 Y HN 0.227 nan 8.280 nan 0.000 0.526 80 T N 0.367 114.642 114.554 -0.466 0.000 2.812 80 T HA -0.133 4.215 4.350 -0.004 0.000 0.264 80 T C 1.338 175.949 174.700 -0.148 0.000 1.042 80 T CA 1.896 63.803 62.100 -0.323 0.000 1.140 80 T CB -0.210 68.418 68.868 -0.400 0.000 0.870 80 T HN 0.563 nan 8.240 nan 0.000 0.445 81 E N -0.127 119.988 120.200 -0.143 0.000 2.489 81 E HA 0.238 4.586 4.350 -0.004 0.000 0.193 81 E C -0.143 176.405 176.600 -0.087 0.000 1.057 81 E CA -0.146 56.199 56.400 -0.091 0.000 0.866 81 E CB 0.173 29.828 29.700 -0.075 0.000 0.916 81 E HN 0.562 nan 8.360 nan 0.000 0.500 82 I N 3.227 123.721 120.570 -0.126 0.000 2.291 82 I HA 0.164 4.331 4.170 -0.004 0.000 0.292 82 I C 0.417 176.486 176.117 -0.079 0.000 1.064 82 I CA -0.229 60.974 61.300 -0.160 0.000 1.269 82 I CB 0.238 38.011 38.000 -0.378 0.000 1.418 82 I HN 0.009 nan 8.210 nan 0.000 0.485 83 R N 4.831 125.311 120.500 -0.034 0.000 2.950 83 R HA 0.518 4.856 4.340 -0.004 0.000 0.253 83 R C -0.435 175.876 176.300 0.019 0.000 1.168 83 R CA -0.915 55.183 56.100 -0.004 0.000 1.014 83 R CB 1.049 31.349 30.300 -0.001 0.000 1.228 83 R HN 0.426 nan 8.270 nan 0.000 0.487 84 E N -0.329 119.885 120.200 0.024 0.000 2.415 84 E HA 0.146 4.493 4.350 -0.004 0.000 0.262 84 E C 0.332 176.955 176.600 0.038 0.000 1.038 84 E CA 1.152 57.573 56.400 0.035 0.000 0.921 84 E CB 0.270 29.985 29.700 0.025 0.000 0.950 84 E HN 0.809 nan 8.360 nan 0.000 0.438 85 G N 3.066 111.896 108.800 0.050 0.000 2.225 85 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.254 85 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.254 85 G C 0.400 175.340 174.900 0.067 0.000 0.988 85 G CA 0.322 45.452 45.100 0.050 0.000 0.625 85 G HN 0.647 nan 8.290 nan 0.000 0.527 86 T N 2.358 116.962 114.554 0.084 0.000 2.916 86 T HA 0.390 4.738 4.350 -0.004 0.000 0.303 86 T C 0.502 175.293 174.700 0.152 0.000 1.025 86 T CA 0.314 62.483 62.100 0.115 0.000 1.142 86 T CB 0.991 69.933 68.868 0.124 0.000 0.947 86 T HN 0.361 nan 8.240 nan 0.000 0.544 87 Q N 1.863 121.740 119.800 0.129 0.000 2.293 87 Q HA 0.454 4.792 4.340 -0.004 0.000 0.251 87 Q C -0.656 175.398 176.000 0.091 0.000 0.930 87 Q CA -0.467 55.393 55.803 0.094 0.000 0.893 87 Q CB 1.376 30.149 28.738 0.057 0.000 1.215 87 Q HN 0.428 nan 8.270 nan 0.000 0.425 88 V N 2.016 121.924 119.914 -0.010 0.000 2.604 88 V HA 0.474 4.592 4.120 -0.004 0.000 0.305 88 V C -0.301 175.703 176.094 -0.151 0.000 1.043 88 V CA -0.966 61.222 62.300 -0.187 0.000 0.888 88 V CB 1.813 33.434 31.823 -0.336 0.000 0.995 88 V HN 0.616 nan 8.190 nan 0.000 0.429 89 K N 3.041 123.337 120.400 -0.174 0.000 2.203 89 K HA 0.592 4.910 4.320 -0.004 0.000 0.251 89 K C -0.445 176.075 176.600 -0.134 0.000 0.944 89 K CA -0.843 55.375 56.287 -0.116 0.000 0.829 89 K CB 1.812 34.265 32.500 -0.078 0.000 1.125 89 K HN 0.686 nan 8.250 nan 0.000 0.430 90 R N 0.910 121.350 120.500 -0.101 0.000 2.531 90 R HA 0.143 4.481 4.340 -0.004 0.000 0.273 90 R C 0.543 176.792 176.300 -0.084 0.000 1.070 90 R CA -0.107 55.937 56.100 -0.095 0.000 1.112 90 R CB 1.021 31.275 30.300 -0.077 0.000 1.049 90 R HN 0.660 nan 8.270 nan 0.000 0.508 91 T N -0.093 114.411 114.554 -0.083 0.000 3.000 91 T HA 0.127 4.475 4.350 -0.004 0.000 0.248 91 T C 1.119 175.773 174.700 -0.077 0.000 1.034 91 T CA 0.671 62.724 62.100 -0.080 0.000 1.060 91 T CB 0.396 69.215 68.868 -0.082 0.000 0.983 91 T HN 0.935 nan 8.240 nan 0.000 0.482 92 G N 2.358 111.116 108.800 -0.071 0.000 2.179 92 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.260 92 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.260 92 G C 0.126 174.984 174.900 -0.069 0.000 0.977 92 G CA -0.174 44.887 45.100 -0.065 0.000 0.641 92 G HN 0.448 nan 8.290 nan 0.000 0.533 93 R N 0.136 120.589 120.500 -0.078 0.000 2.562 93 R HA 0.584 4.921 4.340 -0.004 0.000 0.298 93 R C 0.448 176.710 176.300 -0.063 0.000 0.961 93 R CA -0.853 55.197 56.100 -0.082 0.000 0.881 93 R CB 1.343 31.571 30.300 -0.120 0.000 1.159 93 R HN 0.346 nan 8.270 nan 0.000 0.450 94 I N 0.289 120.829 120.570 -0.050 0.000 2.779 94 I HA 0.154 4.322 4.170 -0.004 0.000 0.285 94 I C 0.858 176.954 176.117 -0.035 0.000 1.134 94 I CA -0.781 60.496 61.300 -0.038 0.000 1.398 94 I CB -0.049 37.932 38.000 -0.031 0.000 1.404 94 I HN 0.456 nan 8.210 nan 0.000 0.587 95 M N 4.327 123.909 119.600 -0.030 0.000 2.394 95 M HA 0.022 4.500 4.480 -0.004 0.000 0.394 95 M C -0.077 176.217 176.300 -0.010 0.000 1.611 95 M CA 1.106 56.391 55.300 -0.024 0.000 0.941 95 M CB -0.923 31.654 32.600 -0.038 0.000 2.094 95 M HN 0.872 nan 8.290 nan 0.000 0.485 96 E N 3.388 123.594 120.200 0.011 0.000 2.412 96 E HA 0.749 5.097 4.350 -0.004 0.000 0.279 96 E C -1.604 175.062 176.600 0.111 0.000 0.984 96 E CA -1.263 55.170 56.400 0.056 0.000 0.788 96 E CB 1.412 31.142 29.700 0.051 0.000 1.277 96 E HN 0.477 nan 8.360 nan 0.000 0.455 97 V N -2.790 117.216 119.914 0.153 0.000 2.925 97 V HA 0.622 4.740 4.120 -0.004 0.000 0.311 97 V C -2.849 173.296 176.094 0.085 0.000 1.104 97 V CA -2.882 59.502 62.300 0.139 0.000 0.954 97 V CB 1.327 33.176 31.823 0.043 0.000 1.022 97 V HN 0.570 nan 8.190 nan 0.000 0.427 98 P HA 0.246 nan 4.420 nan 0.000 0.264 98 P C -0.708 176.361 177.300 -0.386 0.000 1.179 98 P CA 0.387 63.180 63.100 -0.512 0.000 0.763 98 P CB 0.634 32.155 31.700 -0.298 0.000 0.806 99 V N 2.104 121.698 119.914 -0.533 0.000 3.012 99 V HA 0.842 4.960 4.120 -0.004 0.000 0.307 99 V C 0.189 175.766 176.094 -0.862 0.000 1.166 99 V CA 0.458 62.417 62.300 -0.568 0.000 0.974 99 V CB 2.066 33.614 31.823 -0.459 0.000 1.040 99 V HN 0.951 nan 8.190 nan 0.000 0.428 100 G N 3.679 111.825 108.800 -1.089 0.000 2.354 100 G HA2 0.050 4.008 3.960 -0.004 0.000 0.582 100 G HA3 0.050 4.008 3.960 -0.004 0.000 0.582 100 G C -0.194 174.556 174.900 -0.250 0.000 1.316 100 G CA -0.038 44.378 45.100 -1.141 0.000 0.995 100 G HN 0.696 nan 8.290 nan 0.000 0.573 101 E N 0.015 120.268 120.200 0.089 0.000 2.333 101 E HA 0.128 4.476 4.350 -0.004 0.000 0.198 101 E C 2.603 179.252 176.600 0.082 0.000 1.007 101 E CA 1.674 58.220 56.400 0.242 0.000 0.845 101 E CB -0.179 29.670 29.700 0.248 0.000 0.766 101 E HN 1.028 nan 8.360 nan 0.000 0.507 102 A N -0.070 122.741 122.820 -0.015 0.000 2.178 102 A HA -0.097 4.221 4.320 -0.004 0.000 0.218 102 A C 1.738 179.301 177.584 -0.034 0.000 1.157 102 A CA 0.908 52.922 52.037 -0.037 0.000 0.689 102 A CB -0.175 18.773 19.000 -0.088 0.000 0.787 102 A HN 0.212 nan 8.150 nan 0.000 0.465 103 L N -0.826 120.385 121.223 -0.019 0.000 2.515 103 L HA 0.246 4.584 4.340 -0.004 0.000 0.223 103 L C 0.500 177.382 176.870 0.021 0.000 1.079 103 L CA 0.089 54.920 54.840 -0.015 0.000 0.857 103 L CB -0.096 41.941 42.059 -0.035 0.000 1.050 103 L HN 0.251 nan 8.230 nan 0.000 0.476 104 L N 0.693 121.949 121.223 0.056 0.000 2.601 104 L HA 0.082 4.420 4.340 -0.004 0.000 0.277 104 L C 1.475 178.348 176.870 0.004 0.000 1.219 104 L CA 0.929 55.793 54.840 0.041 0.000 0.915 104 L CB -0.638 41.454 42.059 0.056 0.000 1.160 104 L HN 0.493 nan 8.230 nan 0.000 0.494 105 G N 2.761 111.547 108.800 -0.024 0.000 2.199 105 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.254 105 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.254 105 G C 0.394 175.279 174.900 -0.025 0.000 0.982 105 G CA -0.163 44.915 45.100 -0.037 0.000 0.632 105 G HN 0.595 nan 8.290 nan 0.000 0.529 106 R N -0.236 120.256 120.500 -0.014 0.000 2.474 106 R HA 0.601 4.939 4.340 -0.004 0.000 0.295 106 R C -0.213 176.084 176.300 -0.005 0.000 0.980 106 R CA -0.668 55.425 56.100 -0.011 0.000 0.934 106 R CB 2.155 32.448 30.300 -0.011 0.000 1.101 106 R HN 0.064 nan 8.270 nan 0.000 0.469 107 V N 3.552 123.465 119.914 -0.001 0.000 2.407 107 V HA 0.369 4.487 4.120 -0.004 0.000 0.278 107 V C -0.095 176.004 176.094 0.008 0.000 1.037 107 V CA -0.403 61.902 62.300 0.009 0.000 0.900 107 V CB 1.470 33.301 31.823 0.014 0.000 0.983 107 V HN 0.446 nan 8.190 nan 0.000 0.459 108 V N 4.397 124.316 119.914 0.008 0.000 3.114 108 V HA 0.584 4.701 4.120 -0.004 0.000 0.308 108 V C -0.673 175.425 176.094 0.007 0.000 1.168 108 V CA -0.796 61.507 62.300 0.005 0.000 1.015 108 V CB 2.793 34.614 31.823 -0.003 0.000 1.050 108 V HN 1.068 nan 8.190 nan 0.000 0.433 109 N N 3.087 121.794 118.700 0.012 0.000 2.530 109 N HA 0.558 5.296 4.740 -0.004 0.000 0.283 109 N C -2.437 173.082 175.510 0.014 0.000 1.238 109 N CA -2.090 50.969 53.050 0.014 0.000 0.971 109 N CB 0.481 38.983 38.487 0.024 0.000 1.195 109 N HN 0.171 nan 8.380 nan 0.000 0.583 110 P HA -0.005 nan 4.420 nan 0.000 0.223 110 P C 0.925 178.240 177.300 0.024 0.000 1.144 110 P CA 1.020 64.129 63.100 0.015 0.000 0.783 110 P CB 0.189 31.899 31.700 0.016 0.000 0.771 111 L N -2.786 118.457 121.223 0.033 0.000 2.492 111 L HA 0.151 4.489 4.340 -0.004 0.000 0.223 111 L C 1.622 178.520 176.870 0.046 0.000 1.132 111 L CA 1.006 55.872 54.840 0.043 0.000 0.850 111 L CB -0.845 41.244 42.059 0.049 0.000 0.966 111 L HN 0.158 nan 8.230 nan 0.000 0.454 112 G N 0.200 109.017 108.800 0.029 0.000 2.176 112 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.232 112 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.232 112 G C 0.237 175.147 174.900 0.016 0.000 0.986 112 G CA 0.052 45.161 45.100 0.014 0.000 0.643 112 G HN 0.511 nan 8.290 nan 0.000 0.522 113 Q N 0.490 120.306 119.800 0.026 0.000 2.288 113 Q HA 0.555 4.892 4.340 -0.004 0.000 0.254 113 Q C -2.775 173.234 176.000 0.016 0.000 0.932 113 Q CA -2.044 53.774 55.803 0.025 0.000 0.902 113 Q CB 1.392 30.149 28.738 0.032 0.000 1.203 113 Q HN 0.237 nan 8.270 nan 0.000 0.415 114 P HA 0.037 nan 4.420 nan 0.000 0.271 114 P C -0.322 176.984 177.300 0.011 0.000 1.216 114 P CA -0.012 63.093 63.100 0.007 0.000 0.776 114 P CB 0.624 32.327 31.700 0.004 0.000 0.881 115 L N 1.311 122.540 121.223 0.010 0.000 2.749 115 L HA 0.138 4.476 4.340 -0.004 0.000 0.242 115 L C 1.189 178.065 176.870 0.010 0.000 1.103 115 L CA 0.252 55.099 54.840 0.012 0.000 0.906 115 L CB -0.159 41.910 42.059 0.016 0.000 1.228 115 L HN 0.299 nan 8.230 nan 0.000 0.517 116 D N 0.210 120.614 120.400 0.007 0.000 2.340 116 D HA 0.024 4.662 4.640 -0.004 0.000 0.220 116 D C 1.471 177.773 176.300 0.003 0.000 1.039 116 D CA 0.658 54.660 54.000 0.004 0.000 0.866 116 D CB 0.029 40.830 40.800 0.000 0.000 0.913 116 D HN 0.170 nan 8.370 nan 0.000 0.523 117 G N 1.174 109.976 108.800 0.004 0.000 2.203 117 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.263 117 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.263 117 G C 0.616 175.517 174.900 0.001 0.000 1.012 117 G CA 0.142 45.244 45.100 0.003 0.000 0.749 117 G HN 0.464 nan 8.290 nan 0.000 0.512 118 R N 0.144 120.644 120.500 -0.000 0.000 2.978 118 R HA 0.466 4.803 4.340 -0.004 0.000 0.298 118 R C 1.352 177.651 176.300 -0.001 0.000 1.296 118 R CA 0.532 56.631 56.100 -0.002 0.000 1.181 118 R CB -0.130 30.167 30.300 -0.004 0.000 1.348 118 R HN 1.304 nan 8.270 nan 0.000 0.585 119 G N 1.444 110.244 108.800 0.001 0.000 2.447 119 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.220 119 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.220 119 G C -2.824 172.077 174.900 0.002 0.000 1.261 119 G CA -1.205 43.896 45.100 0.001 0.000 1.000 119 G HN 0.120 nan 8.290 nan 0.000 0.515 120 P HA 0.686 nan 4.420 nan 0.000 0.280 120 P C -0.445 176.852 177.300 -0.005 0.000 1.272 120 P CA -0.737 62.365 63.100 0.003 0.000 0.819 120 P CB 0.700 32.404 31.700 0.008 0.000 1.122 121 I N 1.482 122.045 120.570 -0.011 0.000 2.291 121 I HA 0.070 4.238 4.170 -0.004 0.000 0.292 121 I C 0.656 176.750 176.117 -0.038 0.000 1.064 121 I CA 0.111 61.392 61.300 -0.033 0.000 1.269 121 I CB 0.149 38.116 38.000 -0.055 0.000 1.418 121 I HN 0.107 nan 8.210 nan 0.000 0.485 122 E N 5.169 125.349 120.200 -0.034 0.000 1.852 122 E HA 0.154 4.502 4.350 -0.004 0.000 0.276 122 E C -0.021 176.548 176.600 -0.052 0.000 1.163 122 E CA -0.021 56.363 56.400 -0.028 0.000 1.117 122 E CB 0.379 30.071 29.700 -0.014 0.000 1.124 122 E HN 0.460 nan 8.360 nan 0.000 0.458 123 T N -0.717 113.785 114.554 -0.086 0.000 2.896 123 T HA 0.581 4.929 4.350 -0.004 0.000 0.297 123 T C -0.221 174.411 174.700 -0.114 0.000 1.108 123 T CA -0.174 61.843 62.100 -0.137 0.000 1.004 123 T CB 1.537 70.248 68.868 -0.261 0.000 1.159 123 T HN 0.168 nan 8.240 nan 0.000 0.499 124 A N 2.058 124.829 122.820 -0.081 0.000 2.508 124 A HA 0.478 4.796 4.320 -0.004 0.000 0.250 124 A C 0.292 177.920 177.584 0.073 0.000 1.208 124 A CA -0.142 51.931 52.037 0.060 0.000 0.960 124 A CB 0.039 19.083 19.000 0.074 0.000 1.099 124 A HN 0.700 nan 8.150 nan 0.000 0.542 125 E N -0.097 120.017 120.200 -0.144 0.000 2.133 125 E HA 0.563 4.911 4.350 -0.004 0.000 0.274 125 E C -1.456 174.963 176.600 -0.302 0.000 0.930 125 E CA -0.351 55.994 56.400 -0.091 0.000 0.770 125 E CB 0.690 30.350 29.700 -0.067 0.000 1.104 125 E HN 0.400 nan 8.360 nan 0.000 0.403 126 Y N 2.100 122.371 120.300 -0.049 0.000 2.650 126 Y HA 0.635 5.183 4.550 -0.004 0.000 0.331 126 Y C 0.196 176.084 175.900 -0.021 0.000 1.082 126 Y CA -0.931 57.138 58.100 -0.051 0.000 1.171 126 Y CB 1.755 40.193 38.460 -0.037 0.000 1.326 126 Y HN 0.345 nan 8.280 nan 0.000 0.513 127 R N 0.430 121.022 120.500 0.153 0.000 2.643 127 R HA 0.386 4.724 4.340 -0.004 0.000 0.269 127 R C -3.163 173.186 176.300 0.080 0.000 1.037 127 R CA -2.069 54.090 56.100 0.097 0.000 0.894 127 R CB 2.380 32.727 30.300 0.078 0.000 1.238 127 R HN 0.293 nan 8.270 nan 0.000 0.459 128 P HA 0.149 nan 4.420 nan 0.000 0.275 128 P C 0.717 178.033 177.300 0.026 0.000 1.227 128 P CA -0.316 62.800 63.100 0.027 0.000 0.781 128 P CB 0.467 32.173 31.700 0.009 0.000 0.906 129 I N -1.003 119.569 120.570 0.003 0.000 2.761 129 I HA 0.102 4.270 4.170 -0.004 0.000 0.261 129 I C 0.078 176.178 176.117 -0.029 0.000 1.198 129 I CA 1.156 62.461 61.300 0.008 0.000 1.482 129 I CB -0.069 37.924 38.000 -0.011 0.000 1.100 129 I HN 0.093 nan 8.210 nan 0.000 0.445 130 E N 2.993 123.144 120.200 -0.081 0.000 2.113 130 E HA 0.413 4.761 4.350 -0.004 0.000 0.273 130 E C -0.696 175.885 176.600 -0.032 0.000 0.924 130 E CA -0.137 56.200 56.400 -0.106 0.000 0.764 130 E CB 1.770 31.366 29.700 -0.173 0.000 1.104 130 E HN 0.494 nan 8.360 nan 0.000 0.406 131 S N 2.124 117.827 115.700 0.006 0.000 2.579 131 S HA 0.682 5.150 4.470 -0.004 0.000 0.272 131 S C -2.898 171.727 174.600 0.041 0.000 1.141 131 S CA -1.609 56.604 58.200 0.022 0.000 0.843 131 S CB 1.574 64.796 63.200 0.037 0.000 1.122 131 S HN 0.031 nan 8.310 nan 0.000 0.468 132 P HA 0.380 nan 4.420 nan 0.000 0.267 132 P C -0.566 176.786 177.300 0.086 0.000 1.200 132 P CA -0.060 63.070 63.100 0.050 0.000 0.772 132 P CB 0.158 31.873 31.700 0.025 0.000 0.855 133 A N 4.254 127.130 122.820 0.093 0.000 2.302 133 A HA 0.527 4.845 4.320 -0.004 0.000 0.285 133 A C -2.139 175.517 177.584 0.120 0.000 1.105 133 A CA -1.477 50.630 52.037 0.117 0.000 0.816 133 A CB -0.993 18.061 19.000 0.090 0.000 1.067 133 A HN 0.415 nan 8.150 nan 0.000 0.489 134 P HA 0.168 nan 4.420 nan 0.000 0.261 134 P C 0.638 177.993 177.300 0.092 0.000 1.183 134 P CA 0.666 63.852 63.100 0.143 0.000 0.761 134 P CB 0.319 32.113 31.700 0.157 0.000 0.785 135 G N 1.698 110.542 108.800 0.073 0.000 2.716 135 G HA2 0.134 4.091 3.960 -0.004 0.000 0.251 135 G HA3 0.134 4.091 3.960 -0.004 0.000 0.251 135 G C 1.264 176.197 174.900 0.055 0.000 1.224 135 G CA -0.167 44.967 45.100 0.057 0.000 0.891 135 G HN 0.450 nan 8.290 nan 0.000 0.561 136 V N -1.458 118.484 119.914 0.047 0.000 3.078 136 V HA -0.018 4.099 4.120 -0.004 0.000 0.265 136 V C 1.765 177.884 176.094 0.041 0.000 1.122 136 V CA 1.500 63.827 62.300 0.044 0.000 1.141 136 V CB -0.414 31.432 31.823 0.039 0.000 0.735 136 V HN 0.516 nan 8.190 nan 0.000 0.498 137 M N -0.121 119.503 119.600 0.040 0.000 2.382 137 M HA 0.264 4.742 4.480 -0.004 0.000 0.247 137 M C 0.857 177.183 176.300 0.043 0.000 1.104 137 M CA 0.409 55.731 55.300 0.037 0.000 1.030 137 M CB -0.249 32.369 32.600 0.030 0.000 1.424 137 M HN 0.348 nan 8.290 nan 0.000 0.486 138 D N 1.169 121.601 120.400 0.054 0.000 2.339 138 D HA 0.125 4.763 4.640 -0.004 0.000 0.217 138 D C 0.450 176.793 176.300 0.073 0.000 1.050 138 D CA 0.343 54.384 54.000 0.068 0.000 0.856 138 D CB 0.621 41.474 40.800 0.089 0.000 0.922 138 D HN 0.305 nan 8.370 nan 0.000 0.518 139 R N 0.122 120.658 120.500 0.061 0.000 2.892 139 R HA 0.598 4.936 4.340 -0.004 0.000 0.265 139 R C -0.034 176.300 176.300 0.055 0.000 1.025 139 R CA -0.875 55.261 56.100 0.059 0.000 0.982 139 R CB 2.078 32.410 30.300 0.054 0.000 1.185 139 R HN -0.141 nan 8.270 nan 0.000 0.484 140 K N -0.671 119.766 120.400 0.062 0.000 2.508 140 K HA 0.437 4.755 4.320 -0.004 0.000 0.260 140 K C -1.125 175.523 176.600 0.079 0.000 0.949 140 K CA -0.749 55.578 56.287 0.068 0.000 0.834 140 K CB 2.074 34.620 32.500 0.078 0.000 1.365 140 K HN 0.439 nan 8.250 nan 0.000 0.437 141 S N 1.246 116.993 115.700 0.078 0.000 2.552 141 S HA 0.034 4.502 4.470 -0.004 0.000 0.289 141 S C 0.153 174.824 174.600 0.118 0.000 1.304 141 S CA -0.751 57.495 58.200 0.077 0.000 1.063 141 S CB 0.632 63.869 63.200 0.061 0.000 0.848 141 S HN 0.390 nan 8.310 nan 0.000 0.499 142 V N 5.276 125.222 119.914 0.053 0.000 2.557 142 V HA -0.007 4.111 4.120 -0.004 0.000 0.301 142 V C 1.480 177.598 176.094 0.041 0.000 1.026 142 V CA 0.827 63.124 62.300 -0.005 0.000 1.137 142 V CB -0.380 31.421 31.823 -0.036 0.000 0.917 142 V HN 1.104 nan 8.190 nan 0.000 0.484 143 H N 2.345 121.393 119.070 -0.037 0.000 3.876 143 H HA 0.295 4.849 4.556 -0.004 0.000 0.262 143 H C 0.040 175.342 175.328 -0.043 0.000 1.158 143 H CA -0.429 55.600 56.048 -0.031 0.000 1.170 143 H CB 0.812 30.562 29.762 -0.020 0.000 1.528 143 H HN 0.640 nan 8.280 nan 0.000 0.689 144 E N 3.953 123.861 120.200 -0.487 0.000 2.156 144 E HA 0.355 4.703 4.350 -0.004 0.000 0.279 144 E C -2.804 173.672 176.600 -0.206 0.000 0.965 144 E CA -2.240 53.967 56.400 -0.323 0.000 0.789 144 E CB 1.844 31.273 29.700 -0.452 0.000 1.098 144 E HN 0.186 nan 8.360 nan 0.000 0.397 145 P HA 0.041 nan 4.420 nan 0.000 0.275 145 P C -0.916 176.319 177.300 -0.108 0.000 1.227 145 P CA -0.527 62.517 63.100 -0.092 0.000 0.781 145 P CB 0.483 32.149 31.700 -0.058 0.000 0.906 146 L N 3.870 125.036 121.223 -0.096 0.000 2.321 146 L HA 0.217 4.555 4.340 -0.004 0.000 0.272 146 L C -0.114 176.722 176.870 -0.057 0.000 1.050 146 L CA -0.214 54.574 54.840 -0.086 0.000 0.893 146 L CB 0.010 42.015 42.059 -0.090 0.000 1.272 146 L HN 0.229 nan 8.230 nan 0.000 0.435 147 Q N 2.373 122.143 119.800 -0.051 0.000 2.271 147 Q HA 0.086 4.424 4.340 -0.004 0.000 0.273 147 Q C 1.277 177.261 176.000 -0.026 0.000 1.051 147 Q CA 0.570 56.352 55.803 -0.035 0.000 0.901 147 Q CB 0.850 29.567 28.738 -0.035 0.000 1.174 147 Q HN 0.757 nan 8.270 nan 0.000 0.385 148 T N -1.101 113.442 114.554 -0.018 0.000 3.055 148 T HA 0.091 4.439 4.350 -0.004 0.000 0.265 148 T C 1.328 176.025 174.700 -0.005 0.000 1.111 148 T CA 0.677 62.772 62.100 -0.009 0.000 1.118 148 T CB 0.083 68.947 68.868 -0.007 0.000 0.909 148 T HN 0.825 nan 8.240 nan 0.000 0.501 149 G N 1.394 110.189 108.800 -0.008 0.000 2.253 149 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.251 149 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.251 149 G C 0.070 174.967 174.900 -0.005 0.000 0.998 149 G CA 0.095 45.191 45.100 -0.006 0.000 0.621 149 G HN 0.658 nan 8.290 nan 0.000 0.524 150 I N 1.510 122.076 120.570 -0.007 0.000 2.396 150 I HA 0.238 4.406 4.170 -0.004 0.000 0.289 150 I C 1.664 177.778 176.117 -0.004 0.000 1.056 150 I CA -0.387 60.908 61.300 -0.008 0.000 1.365 150 I CB 1.278 39.272 38.000 -0.010 0.000 1.407 150 I HN 0.047 nan 8.210 nan 0.000 0.509 151 K N 4.553 124.951 120.400 -0.003 0.000 2.020 151 K HA -0.236 4.082 4.320 -0.004 0.000 0.212 151 K C 2.070 178.673 176.600 0.005 0.000 1.050 151 K CA 1.918 58.206 56.287 0.002 0.000 0.929 151 K CB -0.183 32.319 32.500 0.004 0.000 0.714 151 K HN 0.820 nan 8.250 nan 0.000 0.443 152 A N 0.853 123.676 122.820 0.005 0.000 1.972 152 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 152 A C 2.024 179.614 177.584 0.011 0.000 1.169 152 A CA 1.405 53.448 52.037 0.010 0.000 0.635 152 A CB -0.500 18.507 19.000 0.011 0.000 0.810 152 A HN 0.235 nan 8.150 nan 0.000 0.446 153 I N -1.130 119.442 120.570 0.004 0.000 2.731 153 I HA -0.056 4.112 4.170 -0.004 0.000 0.260 153 I C 1.292 177.409 176.117 0.001 0.000 1.138 153 I CA 0.676 61.977 61.300 0.002 0.000 1.461 153 I CB -0.261 37.735 38.000 -0.006 0.000 1.128 153 I HN 0.091 nan 8.210 nan 0.000 0.438 154 D N 0.614 121.013 120.400 -0.001 0.000 2.269 154 D HA -0.102 4.536 4.640 -0.004 0.000 0.208 154 D C 2.276 178.578 176.300 0.003 0.000 0.963 154 D CA 1.392 55.390 54.000 -0.003 0.000 0.864 154 D CB 0.125 40.922 40.800 -0.006 0.000 0.936 154 D HN 0.351 nan 8.370 nan 0.000 0.505 155 S N -1.080 114.625 115.700 0.010 0.000 2.444 155 S HA 0.131 4.599 4.470 -0.004 0.000 0.223 155 S C 0.839 175.451 174.600 0.019 0.000 1.054 155 S CA -0.090 58.120 58.200 0.016 0.000 0.947 155 S CB 0.318 63.531 63.200 0.020 0.000 0.850 155 S HN -0.010 nan 8.310 nan 0.000 0.527 156 M N 1.214 120.826 119.600 0.020 0.000 2.456 156 M HA 0.552 5.029 4.480 -0.004 0.000 0.324 156 M C -0.679 175.634 176.300 0.022 0.000 1.124 156 M CA -0.634 54.680 55.300 0.024 0.000 0.959 156 M CB 1.735 34.353 32.600 0.030 0.000 1.692 156 M HN 0.205 nan 8.290 nan 0.000 0.444 157 I N -0.395 120.189 120.570 0.023 0.000 5.780 157 I HA -0.166 4.001 4.170 -0.004 0.000 0.126 157 I C -2.248 173.872 176.117 0.004 0.000 1.817 157 I CA -0.456 60.854 61.300 0.016 0.000 2.038 157 I CB -1.959 36.051 38.000 0.017 0.000 3.390 157 I HN 0.444 nan 8.210 nan 0.000 0.169 158 P HA 0.266 nan 4.420 nan 0.000 0.265 158 P C -0.056 177.235 177.300 -0.015 0.000 1.193 158 P CA 0.611 63.708 63.100 -0.006 0.000 0.765 158 P CB 0.968 32.666 31.700 -0.003 0.000 0.823 159 I N 2.131 122.686 120.570 -0.025 0.000 2.377 159 I HA 0.438 4.606 4.170 -0.004 0.000 0.293 159 I C 1.156 177.240 176.117 -0.055 0.000 0.987 159 I CA -0.389 60.889 61.300 -0.036 0.000 1.185 159 I CB 1.883 39.861 38.000 -0.036 0.000 1.341 159 I HN 0.350 nan 8.210 nan 0.000 0.455 160 G N 5.072 113.833 108.800 -0.065 0.000 2.521 160 G HA2 0.551 4.509 3.960 -0.004 0.000 0.323 160 G HA3 0.551 4.509 3.960 -0.004 0.000 0.323 160 G C -0.570 174.252 174.900 -0.130 0.000 1.211 160 G CA -0.839 44.201 45.100 -0.100 0.000 0.979 160 G HN 0.516 nan 8.290 nan 0.000 0.490 161 R N -0.270 120.110 120.500 -0.201 0.000 2.234 161 R HA 0.464 4.802 4.340 -0.004 0.000 0.324 161 R C 0.844 177.026 176.300 -0.196 0.000 1.054 161 R CA 0.538 56.493 56.100 -0.242 0.000 0.912 161 R CB 1.132 31.177 30.300 -0.425 0.000 1.030 161 R HN 1.095 nan 8.270 nan 0.000 0.455 162 G N 1.803 110.523 108.800 -0.133 0.000 2.179 162 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.220 162 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.220 162 G C 0.096 174.962 174.900 -0.056 0.000 0.990 162 G CA -0.187 44.862 45.100 -0.084 0.000 0.646 162 G HN 0.573 nan 8.290 nan 0.000 0.517 163 Q N -0.072 119.690 119.800 -0.062 0.000 2.260 163 Q HA 0.700 5.038 4.340 -0.004 0.000 0.242 163 Q C -0.120 175.860 176.000 -0.033 0.000 0.932 163 Q CA -0.703 55.075 55.803 -0.042 0.000 0.891 163 Q CB 0.493 29.204 28.738 -0.046 0.000 1.222 163 Q HN 0.256 nan 8.270 nan 0.000 0.453 164 R N 2.314 122.802 120.500 -0.020 0.000 2.275 164 R HA 0.252 4.590 4.340 -0.004 0.000 0.326 164 R C -1.390 174.898 176.300 -0.020 0.000 0.973 164 R CA -0.474 55.617 56.100 -0.016 0.000 0.854 164 R CB 1.267 31.562 30.300 -0.007 0.000 1.156 164 R HN 0.439 nan 8.270 nan 0.000 0.487 165 E N 3.028 123.214 120.200 -0.023 0.000 2.129 165 E HA 0.233 4.581 4.350 -0.004 0.000 0.268 165 E C -1.153 175.426 176.600 -0.035 0.000 0.900 165 E CA -0.932 55.449 56.400 -0.032 0.000 0.755 165 E CB 0.768 30.450 29.700 -0.030 0.000 1.117 165 E HN 0.349 nan 8.360 nan 0.000 0.410 166 L N 5.462 126.642 121.223 -0.072 0.000 2.416 166 L HA 0.409 4.747 4.340 -0.004 0.000 0.272 166 L C -0.914 175.872 176.870 -0.141 0.000 1.161 166 L CA 0.336 55.120 54.840 -0.094 0.000 0.845 166 L CB 0.437 42.406 42.059 -0.150 0.000 1.119 166 L HN 0.676 nan 8.230 nan 0.000 0.464 167 I N 7.009 127.513 120.570 -0.109 0.000 2.382 167 I HA 0.403 4.571 4.170 -0.004 0.000 0.285 167 I C -0.560 175.379 176.117 -0.297 0.000 1.007 167 I CA -0.223 60.929 61.300 -0.246 0.000 1.142 167 I CB 1.412 39.196 38.000 -0.361 0.000 1.289 167 I HN 0.573 nan 8.210 nan 0.000 0.453 168 I N 5.562 125.949 120.570 -0.304 0.000 2.545 168 I HA 0.892 5.060 4.170 -0.004 0.000 0.292 168 I C -0.356 175.681 176.117 -0.134 0.000 1.040 168 I CA -0.016 61.153 61.300 -0.218 0.000 1.068 168 I CB 1.831 39.678 38.000 -0.255 0.000 1.251 168 I HN 0.659 nan 8.210 nan 0.000 0.424 169 G N 4.952 113.700 108.800 -0.086 0.000 2.466 169 G HA2 0.212 4.169 3.960 -0.004 0.000 0.291 169 G HA3 0.212 4.169 3.960 -0.004 0.000 0.291 169 G C -1.811 173.070 174.900 -0.032 0.000 1.460 169 G CA -0.724 44.351 45.100 -0.041 0.000 0.791 169 G HN 0.489 nan 8.290 nan 0.000 0.505 170 D N -0.068 120.325 120.400 -0.011 0.000 2.346 170 D HA 0.160 4.798 4.640 -0.004 0.000 0.236 170 D C 1.071 177.345 176.300 -0.043 0.000 1.259 170 D CA 0.140 54.139 54.000 -0.002 0.000 0.898 170 D CB 0.617 41.434 40.800 0.027 0.000 1.178 170 D HN 0.438 nan 8.370 nan 0.000 0.457 171 R N 0.681 121.173 120.500 -0.013 0.000 2.679 171 R HA -0.065 4.272 4.340 -0.004 0.000 0.268 171 R C -0.075 176.174 176.300 -0.085 0.000 1.044 171 R CA 0.033 56.115 56.100 -0.029 0.000 1.105 171 R CB 0.220 30.530 30.300 0.017 0.000 0.989 171 R HN 0.354 nan 8.270 nan 0.000 0.447 172 Q N 0.992 120.695 119.800 -0.161 0.000 2.459 172 Q HA -0.151 4.187 4.340 -0.004 0.000 0.322 172 Q C 0.001 175.513 176.000 -0.812 0.000 1.427 172 Q CA 1.419 57.015 55.803 -0.344 0.000 0.861 172 Q CB -2.095 26.595 28.738 -0.080 0.000 1.137 172 Q HN 0.941 nan 8.270 nan 0.000 0.394 173 T N -4.817 109.271 114.554 -0.777 0.000 3.111 173 T HA 0.472 4.820 4.350 -0.004 0.000 0.284 173 T C 1.002 175.284 174.700 -0.696 0.000 0.983 173 T CA 0.594 62.123 62.100 -0.951 0.000 0.900 173 T CB 1.090 69.740 68.868 -0.363 0.000 1.132 173 T HN 1.114 nan 8.240 nan 0.000 0.531 174 G N 2.265 110.728 108.800 -0.562 0.000 2.165 174 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.226 174 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.226 174 G C 0.669 175.476 174.900 -0.155 0.000 1.035 174 G CA 0.318 45.295 45.100 -0.205 0.000 0.744 174 G HN 0.531 nan 8.290 nan 0.000 0.501 175 K N -0.546 119.716 120.400 -0.231 0.000 2.002 175 K HA -0.087 4.231 4.320 -0.004 0.000 0.209 175 K C 2.629 179.132 176.600 -0.161 0.000 1.048 175 K CA 1.915 57.962 56.287 -0.399 0.000 0.930 175 K CB -0.413 31.684 32.500 -0.672 0.000 0.714 175 K HN 0.374 nan 8.250 nan 0.000 0.438 176 T N 0.801 115.424 114.554 0.114 0.000 2.720 176 T HA -0.176 4.171 4.350 -0.004 0.000 0.268 176 T C 2.058 176.843 174.700 0.143 0.000 1.037 176 T CA 1.860 64.144 62.100 0.308 0.000 1.144 176 T CB -0.551 68.461 68.868 0.240 0.000 0.864 176 T HN 0.261 nan 8.240 nan 0.000 0.444 177 T N 1.402 115.990 114.554 0.057 0.000 2.803 177 T HA -0.003 4.345 4.350 -0.004 0.000 0.269 177 T C 1.822 176.526 174.700 0.007 0.000 1.052 177 T CA 0.771 62.882 62.100 0.019 0.000 1.136 177 T CB -0.461 68.374 68.868 -0.055 0.000 0.864 177 T HN 0.350 nan 8.240 nan 0.000 0.467 178 I N 0.515 121.089 120.570 0.008 0.000 2.353 178 I HA -0.074 4.094 4.170 -0.004 0.000 0.248 178 I C 2.758 178.916 176.117 0.069 0.000 1.119 178 I CA 0.874 62.177 61.300 0.006 0.000 1.417 178 I CB -0.408 37.565 38.000 -0.045 0.000 1.078 178 I HN 0.211 nan 8.210 nan 0.000 0.421 179 A N 1.317 124.241 122.820 0.174 0.000 1.898 179 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 179 A C 2.153 179.774 177.584 0.062 0.000 1.181 179 A CA 1.223 53.377 52.037 0.196 0.000 0.620 179 A CB -0.459 18.753 19.000 0.353 0.000 0.819 179 A HN 0.249 nan 8.150 nan 0.000 0.442 180 I N 0.737 121.318 120.570 0.018 0.000 2.142 180 I HA -0.217 3.951 4.170 -0.004 0.000 0.240 180 I C 1.936 178.048 176.117 -0.008 0.000 1.078 180 I CA 1.756 63.030 61.300 -0.043 0.000 1.343 180 I CB -1.836 36.155 38.000 -0.015 0.000 1.046 180 I HN 0.256 nan 8.210 nan 0.000 0.405 181 D N 0.788 121.208 120.400 0.034 0.000 2.106 181 D HA -0.167 4.471 4.640 -0.004 0.000 0.191 181 D C 2.233 178.541 176.300 0.014 0.000 0.997 181 D CA 1.991 56.002 54.000 0.018 0.000 0.834 181 D CB -0.385 40.415 40.800 -0.001 0.000 0.956 181 D HN 0.262 nan 8.370 nan 0.000 0.448 182 T N 0.546 115.112 114.554 0.021 0.000 2.684 182 T HA -0.137 4.211 4.350 -0.004 0.000 0.267 182 T C 2.172 176.896 174.700 0.040 0.000 1.036 182 T CA 0.775 62.890 62.100 0.024 0.000 1.148 182 T CB -0.356 68.529 68.868 0.029 0.000 0.863 182 T HN 0.145 nan 8.240 nan 0.000 0.436 183 I N 0.475 121.069 120.570 0.040 0.000 2.127 183 I HA -0.169 3.999 4.170 -0.004 0.000 0.241 183 I C 2.352 178.557 176.117 0.147 0.000 1.075 183 I CA 1.401 62.745 61.300 0.074 0.000 1.334 183 I CB -0.370 37.624 38.000 -0.010 0.000 1.040 183 I HN 0.206 nan 8.210 nan 0.000 0.405 184 I N 0.779 121.384 120.570 0.060 0.000 2.185 184 I HA -0.376 3.792 4.170 -0.004 0.000 0.246 184 I C 2.085 178.280 176.117 0.130 0.000 1.088 184 I CA 1.638 62.991 61.300 0.090 0.000 1.347 184 I CB -0.496 37.487 38.000 -0.029 0.000 1.041 184 I HN 0.337 nan 8.210 nan 0.000 0.415 185 N N 0.459 119.201 118.700 0.071 0.000 2.585 185 N HA -0.164 4.574 4.740 -0.004 0.000 0.188 185 N C 1.377 176.890 175.510 0.005 0.000 1.102 185 N CA 0.784 53.855 53.050 0.035 0.000 0.920 185 N CB 0.082 38.577 38.487 0.013 0.000 0.963 185 N HN 0.277 nan 8.380 nan 0.000 0.447 186 Q N -0.241 119.576 119.800 0.027 0.000 2.365 186 Q HA 0.104 4.441 4.340 -0.004 0.000 0.203 186 Q C 1.163 176.907 176.000 -0.427 0.000 0.929 186 Q CA 0.076 55.797 55.803 -0.136 0.000 0.948 186 Q CB 0.216 28.913 28.738 -0.068 0.000 1.043 186 Q HN 0.270 nan 8.270 nan 0.000 0.505 187 K N 0.532 120.812 120.400 -0.200 0.000 2.360 187 K HA -0.104 4.213 4.320 -0.004 0.000 0.201 187 K C 1.717 178.188 176.600 -0.215 0.000 1.046 187 K CA 0.934 57.095 56.287 -0.210 0.000 0.940 187 K CB -0.258 32.263 32.500 0.035 0.000 0.748 187 K HN 0.359 nan 8.250 nan 0.000 0.465 188 G N 0.770 109.466 108.800 -0.174 0.000 2.628 188 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.217 188 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.217 188 G C 0.255 175.043 174.900 -0.186 0.000 1.240 188 G CA 0.788 45.803 45.100 -0.142 0.000 0.792 188 G HN 0.462 nan 8.290 nan 0.000 0.593 189 Q N -0.749 118.904 119.800 -0.244 0.000 2.205 189 Q HA -0.110 4.228 4.340 -0.004 0.000 0.279 189 Q C -0.099 175.789 176.000 -0.187 0.000 1.015 189 Q CA 0.586 56.211 55.803 -0.297 0.000 0.786 189 Q CB -1.699 26.864 28.738 -0.290 0.000 1.057 189 Q HN 0.549 nan 8.270 nan 0.000 0.469 190 D N 0.366 120.684 120.400 -0.138 0.000 2.346 190 D HA 0.088 4.726 4.640 -0.004 0.000 0.206 190 D C 0.407 176.664 176.300 -0.071 0.000 1.001 190 D CA 0.718 54.675 54.000 -0.071 0.000 0.871 190 D CB 0.840 41.643 40.800 0.005 0.000 0.943 190 D HN 0.217 nan 8.370 nan 0.000 0.518 191 V N 0.450 120.291 119.914 -0.122 0.000 2.588 191 V HA 0.478 4.595 4.120 -0.004 0.000 0.304 191 V C -0.679 175.350 176.094 -0.108 0.000 1.042 191 V CA -0.866 61.382 62.300 -0.087 0.000 0.877 191 V CB 1.923 33.719 31.823 -0.044 0.000 0.996 191 V HN -0.128 nan 8.190 nan 0.000 0.425 192 I N 5.887 126.381 120.570 -0.126 0.000 2.353 192 I HA 0.471 4.639 4.170 -0.004 0.000 0.293 192 I C -0.167 175.951 176.117 0.001 0.000 0.992 192 I CA -0.186 61.050 61.300 -0.107 0.000 1.268 192 I CB 1.268 38.973 38.000 -0.492 0.000 1.387 192 I HN 0.632 nan 8.210 nan 0.000 0.478 193 C N 6.871 126.225 119.300 0.091 0.000 2.355 193 C HA 0.565 5.023 4.460 -0.004 0.000 0.332 193 C C 0.016 175.017 174.990 0.019 0.000 1.255 193 C CA -0.735 58.313 59.018 0.051 0.000 1.792 193 C CB 0.619 28.403 27.740 0.075 0.000 2.300 193 C HN 0.445 nan 8.230 nan 0.000 0.515 194 I N 3.114 123.683 120.570 -0.002 0.000 2.405 194 I HA 0.173 4.341 4.170 -0.004 0.000 0.280 194 I C -0.703 175.391 176.117 -0.038 0.000 1.027 194 I CA -0.350 60.942 61.300 -0.013 0.000 1.161 194 I CB 0.255 38.235 38.000 -0.033 0.000 1.300 194 I HN 0.683 nan 8.210 nan 0.000 0.463 195 Y N 6.937 127.163 120.300 -0.124 0.000 2.504 195 Y HA 0.386 4.934 4.550 -0.004 0.000 0.351 195 Y C -0.379 175.445 175.900 -0.126 0.000 0.988 195 Y CA -0.464 57.548 58.100 -0.148 0.000 1.239 195 Y CB 0.904 39.292 38.460 -0.119 0.000 1.128 195 Y HN 0.321 nan 8.280 nan 0.000 0.525 196 V N 6.726 126.279 119.914 -0.601 0.000 2.333 196 V HA 0.580 4.698 4.120 -0.004 0.000 0.274 196 V C 0.044 175.713 176.094 -0.709 0.000 1.028 196 V CA -0.639 61.376 62.300 -0.474 0.000 0.851 196 V CB 0.697 32.405 31.823 -0.191 0.000 1.000 196 V HN 0.912 nan 8.190 nan 0.000 0.456 197 A N 6.868 129.339 122.820 -0.582 0.000 2.280 197 A HA 0.785 5.103 4.320 -0.004 0.000 0.320 197 A C -0.522 176.954 177.584 -0.180 0.000 1.366 197 A CA -0.343 51.432 52.037 -0.436 0.000 0.938 197 A CB -0.086 18.772 19.000 -0.236 0.000 1.157 197 A HN 0.750 nan 8.150 nan 0.000 0.536 198 I N 2.339 122.826 120.570 -0.137 0.000 2.306 198 I HA 0.485 4.653 4.170 -0.004 0.000 0.288 198 I C 1.263 177.380 176.117 0.001 0.000 1.036 198 I CA 0.630 61.900 61.300 -0.050 0.000 1.221 198 I CB 1.300 39.275 38.000 -0.042 0.000 1.385 198 I HN 0.925 nan 8.210 nan 0.000 0.472 199 G N 3.494 112.307 108.800 0.022 0.000 2.160 199 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.251 199 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.251 199 G C 0.338 175.267 174.900 0.048 0.000 1.008 199 G CA -0.333 44.794 45.100 0.045 0.000 0.724 199 G HN 0.497 nan 8.290 nan 0.000 0.514 200 Q N 0.065 119.890 119.800 0.042 0.000 2.317 200 Q HA 0.341 4.679 4.340 -0.004 0.000 0.229 200 Q C 0.789 176.825 176.000 0.060 0.000 0.984 200 Q CA -0.139 55.701 55.803 0.062 0.000 0.911 200 Q CB 0.598 29.385 28.738 0.081 0.000 1.217 200 Q HN 0.503 nan 8.270 nan 0.000 0.501 201 K N 1.642 122.081 120.400 0.064 0.000 2.412 201 K HA -0.024 4.294 4.320 -0.004 0.000 0.281 201 K C 1.024 177.660 176.600 0.059 0.000 1.027 201 K CA -0.009 56.312 56.287 0.057 0.000 0.989 201 K CB 0.602 33.135 32.500 0.055 0.000 0.935 201 K HN 0.566 nan 8.250 nan 0.000 0.475 202 Q N 1.788 121.618 119.800 0.051 0.000 2.112 202 Q HA -0.246 4.092 4.340 -0.004 0.000 0.206 202 Q C 1.990 178.018 176.000 0.048 0.000 0.987 202 Q CA 2.463 58.295 55.803 0.048 0.000 0.858 202 Q CB 0.039 28.801 28.738 0.039 0.000 0.905 202 Q HN 0.822 nan 8.270 nan 0.000 0.420 203 S N -1.055 114.671 115.700 0.043 0.000 2.383 203 S HA -0.168 4.300 4.470 -0.004 0.000 0.229 203 S C 1.935 176.561 174.600 0.045 0.000 1.030 203 S CA 1.672 59.896 58.200 0.040 0.000 1.002 203 S CB -0.724 62.498 63.200 0.038 0.000 0.829 203 S HN 0.328 nan 8.310 nan 0.000 0.467 204 T N 2.042 116.630 114.554 0.057 0.000 2.777 204 T HA 0.020 4.367 4.350 -0.004 0.000 0.266 204 T C 1.899 176.640 174.700 0.069 0.000 1.040 204 T CA 1.352 63.491 62.100 0.064 0.000 1.141 204 T CB -0.499 68.418 68.868 0.081 0.000 0.868 204 T HN 0.313 nan 8.240 nan 0.000 0.444 205 V N 1.764 121.732 119.914 0.091 0.000 2.307 205 V HA -0.134 3.984 4.120 -0.004 0.000 0.245 205 V C 2.904 179.033 176.094 0.059 0.000 1.045 205 V CA 1.605 63.976 62.300 0.119 0.000 1.024 205 V CB -1.237 30.667 31.823 0.134 0.000 0.651 205 V HN 0.505 nan 8.190 nan 0.000 0.449 206 A N 0.693 123.539 122.820 0.043 0.000 1.940 206 A HA -0.142 4.176 4.320 -0.004 0.000 0.219 206 A C 2.405 179.992 177.584 0.005 0.000 1.176 206 A CA 2.104 54.154 52.037 0.022 0.000 0.631 206 A CB -1.216 17.798 19.000 0.022 0.000 0.814 206 A HN 0.541 nan 8.150 nan 0.000 0.446 207 G N -0.827 107.978 108.800 0.008 0.000 2.402 207 G HA2 -0.075 3.883 3.960 -0.004 0.000 0.216 207 G HA3 -0.075 3.883 3.960 -0.004 0.000 0.216 207 G C 1.504 176.379 174.900 -0.042 0.000 1.162 207 G CA 1.093 46.190 45.100 -0.005 0.000 0.777 207 G HN 0.311 nan 8.290 nan 0.000 0.539 208 V N 0.583 120.460 119.914 -0.061 0.000 2.343 208 V HA -0.171 3.946 4.120 -0.004 0.000 0.247 208 V C 3.046 179.044 176.094 -0.161 0.000 1.051 208 V CA 1.529 63.734 62.300 -0.158 0.000 1.036 208 V CB -0.198 31.457 31.823 -0.279 0.000 0.654 208 V HN 0.256 nan 8.190 nan 0.000 0.451 209 V N -0.212 119.646 119.914 -0.092 0.000 2.427 209 V HA -0.210 3.908 4.120 -0.004 0.000 0.248 209 V C 2.473 178.524 176.094 -0.072 0.000 1.051 209 V CA 2.052 64.307 62.300 -0.076 0.000 1.048 209 V CB -0.540 31.265 31.823 -0.030 0.000 0.666 209 V HN 0.583 nan 8.190 nan 0.000 0.456 210 E N 0.631 120.796 120.200 -0.057 0.000 2.107 210 E HA -0.151 4.196 4.350 -0.004 0.000 0.191 210 E C 2.201 178.769 176.600 -0.053 0.000 0.982 210 E CA 1.806 58.178 56.400 -0.045 0.000 0.809 210 E CB -0.448 29.235 29.700 -0.029 0.000 0.756 210 E HN 0.576 nan 8.360 nan 0.000 0.459 211 T N 1.110 115.613 114.554 -0.085 0.000 2.746 211 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 211 T C 1.816 176.475 174.700 -0.070 0.000 1.039 211 T CA 1.198 63.231 62.100 -0.112 0.000 1.142 211 T CB -0.227 68.469 68.868 -0.287 0.000 0.866 211 T HN 0.127 nan 8.240 nan 0.000 0.444 212 L N 0.475 121.621 121.223 -0.129 0.000 2.046 212 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 212 L C 2.924 179.755 176.870 -0.064 0.000 1.077 212 L CA 1.401 56.165 54.840 -0.128 0.000 0.747 212 L CB -0.518 41.433 42.059 -0.180 0.000 0.896 212 L HN 0.208 nan 8.230 nan 0.000 0.432 213 R N 0.402 120.867 120.500 -0.058 0.000 2.080 213 R HA -0.218 4.120 4.340 -0.004 0.000 0.236 213 R C 2.216 178.499 176.300 -0.028 0.000 1.137 213 R CA 1.801 57.874 56.100 -0.044 0.000 0.943 213 R CB -0.172 30.103 30.300 -0.042 0.000 0.846 213 R HN 0.428 nan 8.270 nan 0.000 0.431 214 Q N -1.060 118.726 119.800 -0.023 0.000 2.364 214 Q HA -0.127 4.211 4.340 -0.004 0.000 0.209 214 Q C 0.870 176.764 176.000 -0.177 0.000 0.977 214 Q CA 0.891 56.643 55.803 -0.085 0.000 0.885 214 Q CB 0.131 28.812 28.738 -0.095 0.000 0.941 214 Q HN 0.593 nan 8.270 nan 0.000 0.464 215 H N -0.714 118.311 119.070 -0.076 0.000 2.542 215 H HA 0.046 4.599 4.556 -0.004 0.000 0.283 215 H C -0.184 175.131 175.328 -0.021 0.000 1.059 215 H CA 0.043 56.062 56.048 -0.048 0.000 1.162 215 H CB 0.698 30.422 29.762 -0.062 0.000 1.539 215 H HN 0.193 nan 8.280 nan 0.000 0.543 216 D N 0.481 120.907 120.400 0.045 0.000 3.012 216 D HA -0.186 4.451 4.640 -0.004 0.000 0.222 216 D C 0.981 177.321 176.300 0.067 0.000 1.167 216 D CA 0.764 54.788 54.000 0.039 0.000 0.854 216 D CB -1.030 39.797 40.800 0.046 0.000 1.107 216 D HN 0.521 nan 8.370 nan 0.000 0.421 217 A N -0.774 122.040 122.820 -0.010 0.000 2.348 217 A HA 0.338 4.656 4.320 -0.004 0.000 0.224 217 A C 1.695 178.912 177.584 -0.613 0.000 1.227 217 A CA 0.282 52.198 52.037 -0.202 0.000 0.885 217 A CB 0.120 19.052 19.000 -0.113 0.000 0.933 217 A HN 0.282 nan 8.150 nan 0.000 0.506 218 L N -0.799 120.238 121.223 -0.311 0.000 2.529 218 L HA 0.163 4.501 4.340 -0.004 0.000 0.223 218 L C 0.875 177.612 176.870 -0.223 0.000 1.113 218 L CA 1.199 55.870 54.840 -0.281 0.000 0.861 218 L CB -0.138 41.832 42.059 -0.149 0.000 1.012 218 L HN 0.205 nan 8.230 nan 0.000 0.461 219 D N -0.377 119.935 120.400 -0.147 0.000 2.178 219 D HA -0.217 4.421 4.640 -0.004 0.000 0.201 219 D C 1.124 177.442 176.300 0.030 0.000 0.980 219 D CA 1.875 55.868 54.000 -0.011 0.000 0.842 219 D CB -0.213 40.637 40.800 0.084 0.000 0.948 219 D HN 0.699 nan 8.370 nan 0.000 0.472 220 Y N -1.351 118.926 120.300 -0.039 0.000 2.658 220 Y HA 0.535 5.083 4.550 -0.004 0.000 0.276 220 Y C -0.321 175.544 175.900 -0.059 0.000 1.167 220 Y CA -0.696 57.365 58.100 -0.064 0.000 1.230 220 Y CB -0.133 38.278 38.460 -0.082 0.000 1.144 220 Y HN -0.380 nan 8.280 nan 0.000 0.529 221 T N 2.667 117.079 114.554 -0.238 0.000 2.812 221 T HA 0.530 4.878 4.350 -0.004 0.000 0.282 221 T C -0.464 174.195 174.700 -0.068 0.000 0.990 221 T CA -0.437 61.554 62.100 -0.182 0.000 0.960 221 T CB 1.591 70.281 68.868 -0.297 0.000 0.948 221 T HN 0.162 nan 8.240 nan 0.000 0.438 222 I N 2.581 123.148 120.570 -0.006 0.000 2.385 222 I HA 0.445 4.613 4.170 -0.004 0.000 0.294 222 I C -0.338 175.793 176.117 0.023 0.000 0.988 222 I CA -0.941 60.370 61.300 0.017 0.000 1.265 222 I CB 1.565 39.595 38.000 0.050 0.000 1.388 222 I HN 0.242 nan 8.210 nan 0.000 0.480 223 V N 7.205 127.135 119.914 0.026 0.000 2.334 223 V HA 0.276 4.394 4.120 -0.004 0.000 0.281 223 V C -0.053 176.050 176.094 0.015 0.000 1.016 223 V CA -0.627 61.708 62.300 0.057 0.000 0.832 223 V CB 1.551 33.429 31.823 0.092 0.000 0.999 223 V HN 0.390 nan 8.190 nan 0.000 0.439 224 V N 4.273 124.171 119.914 -0.027 0.000 2.407 224 V HA 0.633 4.750 4.120 -0.004 0.000 0.278 224 V C 0.296 176.350 176.094 -0.066 0.000 1.037 224 V CA -0.117 62.160 62.300 -0.039 0.000 0.900 224 V CB 1.619 33.417 31.823 -0.042 0.000 0.983 224 V HN 0.895 nan 8.190 nan 0.000 0.459 225 T N 3.516 118.052 114.554 -0.031 0.000 2.971 225 T HA 0.720 5.068 4.350 -0.004 0.000 0.304 225 T C -0.848 173.849 174.700 -0.005 0.000 1.038 225 T CA -0.039 62.044 62.100 -0.029 0.000 1.007 225 T CB 1.466 70.337 68.868 0.006 0.000 1.055 225 T HN 1.049 nan 8.240 nan 0.000 0.451 226 A N 3.776 126.594 122.820 -0.004 0.000 2.646 226 A HA 0.659 4.976 4.320 -0.004 0.000 0.312 226 A C 0.492 178.093 177.584 0.028 0.000 1.245 226 A CA -0.428 51.622 52.037 0.021 0.000 0.755 226 A CB 0.343 19.360 19.000 0.029 0.000 1.132 226 A HN 1.204 nan 8.150 nan 0.000 0.458 227 S N 1.470 117.191 115.700 0.034 0.000 2.617 227 S HA 0.457 4.925 4.470 -0.004 0.000 0.255 227 S C 1.540 176.168 174.600 0.048 0.000 1.318 227 S CA 0.219 58.443 58.200 0.040 0.000 0.978 227 S CB 0.683 63.908 63.200 0.042 0.000 0.961 227 S HN 1.726 nan 8.310 nan 0.000 0.582 228 A N 0.777 123.627 122.820 0.049 0.000 2.076 228 A HA -0.021 4.297 4.320 -0.004 0.000 0.220 228 A C 2.225 179.843 177.584 0.055 0.000 1.160 228 A CA 1.812 53.880 52.037 0.053 0.000 0.653 228 A CB -1.320 17.710 19.000 0.051 0.000 0.801 228 A HN 1.185 nan 8.150 nan 0.000 0.455 229 S N -0.926 114.806 115.700 0.055 0.000 2.517 229 S HA 0.131 4.599 4.470 -0.004 0.000 0.214 229 S C 0.489 175.134 174.600 0.075 0.000 0.991 229 S CA -0.382 57.854 58.200 0.061 0.000 0.906 229 S CB 0.081 63.312 63.200 0.051 0.000 0.789 229 S HN 0.440 nan 8.310 nan 0.000 0.513 230 E N 2.912 123.154 120.200 0.070 0.000 2.409 230 E HA 0.288 4.636 4.350 -0.004 0.000 0.257 230 E C -2.559 174.098 176.600 0.095 0.000 1.150 230 E CA -2.108 54.341 56.400 0.081 0.000 0.942 230 E CB -0.394 29.347 29.700 0.069 0.000 0.979 230 E HN 0.148 nan 8.360 nan 0.000 0.447 231 P HA -0.034 nan 4.420 nan 0.000 0.265 231 P C 0.157 177.508 177.300 0.085 0.000 1.193 231 P CA 0.377 63.535 63.100 0.097 0.000 0.765 231 P CB 0.550 32.321 31.700 0.118 0.000 0.823 232 A N 6.557 129.414 122.820 0.061 0.000 1.917 232 A HA -0.150 4.167 4.320 -0.004 0.000 0.219 232 A C -0.453 177.220 177.584 0.148 0.000 1.182 232 A CA 1.881 53.968 52.037 0.083 0.000 0.633 232 A CB -2.314 16.709 19.000 0.038 0.000 0.819 232 A HN 0.478 nan 8.150 nan 0.000 0.448 233 P HA -0.093 nan 4.420 nan 0.000 0.220 233 P C 1.399 178.843 177.300 0.240 0.000 1.148 233 P CA 0.515 63.766 63.100 0.252 0.000 0.803 233 P CB 0.017 31.827 31.700 0.184 0.000 0.782 234 L N -1.426 119.891 121.223 0.156 0.000 2.072 234 L HA -0.067 4.271 4.340 -0.004 0.000 0.205 234 L C 2.046 178.980 176.870 0.107 0.000 1.079 234 L CA 1.667 56.575 54.840 0.113 0.000 0.752 234 L CB -1.485 40.629 42.059 0.092 0.000 0.906 234 L HN -0.120 nan 8.230 nan 0.000 0.436 235 L N -1.870 119.429 121.223 0.126 0.000 2.083 235 L HA -0.249 4.089 4.340 -0.004 0.000 0.209 235 L C 2.351 179.323 176.870 0.171 0.000 1.083 235 L CA 1.501 56.412 54.840 0.117 0.000 0.752 235 L CB -1.171 40.958 42.059 0.117 0.000 0.899 235 L HN 0.319 nan 8.230 nan 0.000 0.433 236 Y N 0.227 120.590 120.300 0.105 0.000 2.114 236 Y HA -0.256 4.291 4.550 -0.004 0.000 0.282 236 Y C 2.141 178.153 175.900 0.187 0.000 1.165 236 Y CA 1.610 59.804 58.100 0.157 0.000 1.148 236 Y CB -0.430 38.150 38.460 0.198 0.000 0.972 236 Y HN 0.094 nan 8.280 nan 0.000 0.504 237 L N -0.556 120.629 121.223 -0.063 0.000 2.270 237 L HA -0.009 4.328 4.340 -0.004 0.000 0.210 237 L C 2.779 179.637 176.870 -0.020 0.000 1.104 237 L CA 0.672 55.434 54.840 -0.130 0.000 0.804 237 L CB -1.166 40.830 42.059 -0.105 0.000 0.937 237 L HN 0.267 nan 8.230 nan 0.000 0.450 238 A N 1.548 124.355 122.820 -0.021 0.000 1.894 238 A HA -0.225 4.093 4.320 -0.004 0.000 0.220 238 A C -0.017 177.518 177.584 -0.082 0.000 1.237 238 A CA 2.438 54.452 52.037 -0.038 0.000 0.660 238 A CB -2.046 16.933 19.000 -0.036 0.000 0.835 238 A HN 0.291 nan 8.150 nan 0.000 0.461 239 P HA -0.136 nan 4.420 nan 0.000 0.216 239 P C 0.981 178.074 177.300 -0.345 0.000 1.153 239 P CA 1.353 64.229 63.100 -0.373 0.000 0.848 239 P CB -0.262 30.887 31.700 -0.918 0.000 0.787 240 Y N -0.189 119.996 120.300 -0.192 0.000 2.274 240 Y HA -0.141 4.407 4.550 -0.004 0.000 0.290 240 Y C 2.561 178.420 175.900 -0.069 0.000 1.145 240 Y CA 0.914 58.922 58.100 -0.152 0.000 1.203 240 Y CB -1.249 37.074 38.460 -0.229 0.000 0.984 240 Y HN -0.070 nan 8.280 nan 0.000 0.533 241 A N 0.450 123.310 122.820 0.067 0.000 1.841 241 A HA -0.096 4.222 4.320 -0.004 0.000 0.214 241 A C 2.592 180.203 177.584 0.045 0.000 1.195 241 A CA 1.708 53.771 52.037 0.043 0.000 0.611 241 A CB -1.540 17.472 19.000 0.020 0.000 0.835 241 A HN 0.440 nan 8.150 nan 0.000 0.443 242 G N -1.044 107.785 108.800 0.047 0.000 2.450 242 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.220 242 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.220 242 G C 1.775 176.725 174.900 0.083 0.000 1.130 242 G CA 1.440 46.571 45.100 0.051 0.000 0.760 242 G HN 0.685 nan 8.290 nan 0.000 0.557 243 C N 0.753 120.140 119.300 0.146 0.000 2.466 243 C HA 0.328 4.786 4.460 -0.004 0.000 0.278 243 C C 3.406 178.457 174.990 0.102 0.000 1.288 243 C CA 1.466 60.573 59.018 0.148 0.000 1.722 243 C CB -1.052 26.782 27.740 0.156 0.000 2.017 243 C HN 0.540 nan 8.230 nan 0.000 0.488 244 A N 0.269 123.145 122.820 0.094 0.000 1.972 244 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 244 A C 2.213 179.832 177.584 0.058 0.000 1.169 244 A CA 2.067 54.156 52.037 0.086 0.000 0.635 244 A CB -0.662 18.380 19.000 0.071 0.000 0.810 244 A HN 0.694 nan 8.150 nan 0.000 0.446 245 M N -0.811 118.812 119.600 0.037 0.000 2.229 245 M HA -0.058 4.420 4.480 -0.004 0.000 0.264 245 M C 2.170 178.521 176.300 0.085 0.000 1.063 245 M CA 1.324 56.628 55.300 0.006 0.000 1.114 245 M CB -0.264 32.349 32.600 0.021 0.000 1.387 245 M HN 0.496 nan 8.290 nan 0.000 0.420 246 G N -0.569 108.309 108.800 0.130 0.000 2.464 246 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.217 246 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.217 246 G C 1.341 176.321 174.900 0.134 0.000 1.138 246 G CA 0.236 45.457 45.100 0.202 0.000 0.793 246 G HN 0.431 nan 8.290 nan 0.000 0.539 247 E N -0.487 119.755 120.200 0.070 0.000 2.150 247 E HA -0.139 4.208 4.350 -0.004 0.000 0.193 247 E C 1.918 178.554 176.600 0.059 0.000 0.985 247 E CA 0.619 57.024 56.400 0.009 0.000 0.814 247 E CB -0.202 29.589 29.700 0.151 0.000 0.752 247 E HN 0.608 nan 8.360 nan 0.000 0.466 248 Y N 0.338 120.578 120.300 -0.100 0.000 2.207 248 Y HA -0.257 4.291 4.550 -0.004 0.000 0.287 248 Y C 1.642 177.402 175.900 -0.233 0.000 1.156 248 Y CA 1.638 59.610 58.100 -0.213 0.000 1.182 248 Y CB -0.305 37.872 38.460 -0.473 0.000 0.979 248 Y HN -0.043 nan 8.280 nan 0.000 0.521 249 F N -0.676 119.288 119.950 0.023 0.000 2.187 249 F HA -0.149 4.376 4.527 -0.004 0.000 0.295 249 F C 2.668 178.378 175.800 -0.149 0.000 1.091 249 F CA 1.072 59.013 58.000 -0.098 0.000 1.308 249 F CB -0.417 38.602 39.000 0.031 0.000 1.030 249 F HN 0.099 nan 8.300 nan 0.000 0.487 250 M N -0.363 119.242 119.600 0.007 0.000 2.080 250 M HA -0.281 4.197 4.480 -0.004 0.000 0.260 250 M C 1.591 177.774 176.300 -0.195 0.000 1.068 250 M CA 2.091 57.300 55.300 -0.152 0.000 1.109 250 M CB -0.492 31.899 32.600 -0.347 0.000 1.342 250 M HN 0.203 nan 8.290 nan 0.000 0.405 251 Y N -0.398 119.885 120.300 -0.029 0.000 2.578 251 Y HA -0.014 4.534 4.550 -0.004 0.000 0.297 251 Y C 2.156 177.992 175.900 -0.107 0.000 1.176 251 Y CA 0.401 58.468 58.100 -0.055 0.000 1.315 251 Y CB -0.012 38.418 38.460 -0.051 0.000 1.031 251 Y HN 0.289 nan 8.280 nan 0.000 0.524 252 K N -0.543 119.828 120.400 -0.048 0.000 2.361 252 K HA 0.165 4.483 4.320 -0.004 0.000 0.194 252 K C 1.365 177.920 176.600 -0.075 0.000 1.032 252 K CA 0.777 56.988 56.287 -0.126 0.000 1.048 252 K CB 0.346 32.684 32.500 -0.270 0.000 0.842 252 K HN 0.321 nan 8.250 nan 0.000 0.526 253 G N 1.349 110.111 108.800 -0.063 0.000 2.195 253 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.224 253 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.224 253 G C -0.086 174.690 174.900 -0.206 0.000 0.990 253 G CA -0.026 45.018 45.100 -0.094 0.000 0.639 253 G HN 0.222 nan 8.290 nan 0.000 0.514 254 K N -0.151 120.150 120.400 -0.164 0.000 2.488 254 K HA 0.596 4.914 4.320 -0.004 0.000 0.255 254 K C -0.492 175.941 176.600 -0.279 0.000 1.036 254 K CA -0.600 55.534 56.287 -0.255 0.000 0.990 254 K CB 0.395 32.846 32.500 -0.082 0.000 1.304 254 K HN 0.254 nan 8.250 nan 0.000 0.505 255 H N -0.693 118.342 119.070 -0.058 0.000 2.658 255 H HA 0.453 5.007 4.556 -0.004 0.000 0.337 255 H C -0.993 174.284 175.328 -0.084 0.000 1.009 255 H CA -0.747 55.260 56.048 -0.070 0.000 1.231 255 H CB 1.624 31.334 29.762 -0.086 0.000 1.508 255 H HN 0.671 nan 8.280 nan 0.000 0.517 256 A N 3.078 125.952 122.820 0.091 0.000 2.374 256 A HA 0.604 4.921 4.320 -0.004 0.000 0.317 256 A C -1.120 176.466 177.584 0.003 0.000 1.094 256 A CA -0.706 51.355 52.037 0.040 0.000 0.765 256 A CB 1.490 20.573 19.000 0.139 0.000 1.268 256 A HN 0.472 nan 8.150 nan 0.000 0.438 257 L N 2.619 123.833 121.223 -0.016 0.000 2.343 257 L HA 0.711 5.049 4.340 -0.004 0.000 0.278 257 L C -1.012 175.806 176.870 -0.088 0.000 0.996 257 L CA -0.507 54.303 54.840 -0.051 0.000 0.831 257 L CB 1.546 43.584 42.059 -0.035 0.000 1.232 257 L HN 0.623 nan 8.230 nan 0.000 0.413 258 V N 6.461 126.269 119.914 -0.176 0.000 2.483 258 V HA 0.678 4.796 4.120 -0.004 0.000 0.295 258 V C -0.960 174.835 176.094 -0.498 0.000 1.035 258 V CA -0.379 61.724 62.300 -0.329 0.000 0.896 258 V CB 2.090 33.660 31.823 -0.420 0.000 0.986 258 V HN 0.567 nan 8.190 nan 0.000 0.447 259 V N 7.797 127.420 119.914 -0.486 0.000 2.357 259 V HA 0.427 4.545 4.120 -0.004 0.000 0.284 259 V C -0.978 174.684 176.094 -0.719 0.000 1.018 259 V CA -0.483 61.508 62.300 -0.515 0.000 0.841 259 V CB 1.316 32.992 31.823 -0.244 0.000 0.991 259 V HN 0.850 nan 8.190 nan 0.000 0.437 260 Y N 2.502 122.541 120.300 -0.435 0.000 2.676 260 Y HA 0.274 4.822 4.550 -0.004 0.000 0.338 260 Y C 0.838 176.358 175.900 -0.633 0.000 1.057 260 Y CA -0.683 57.140 58.100 -0.462 0.000 1.314 260 Y CB 0.452 38.713 38.460 -0.333 0.000 1.164 260 Y HN 0.558 nan 8.280 nan 0.000 0.509 261 D N 5.093 125.099 120.400 -0.657 0.000 2.429 261 D HA -0.048 4.589 4.640 -0.004 0.000 0.253 261 D C -0.450 175.740 176.300 -0.183 0.000 1.294 261 D CA 0.947 54.570 54.000 -0.629 0.000 1.063 261 D CB -0.201 40.335 40.800 -0.441 0.000 1.096 261 D HN 0.669 nan 8.370 nan 0.000 0.516 262 D N 2.995 123.375 120.400 -0.033 0.000 3.826 262 D HA -0.147 4.491 4.640 -0.004 0.000 0.233 262 D C 1.200 177.499 176.300 -0.002 0.000 1.047 262 D CA 0.034 54.066 54.000 0.054 0.000 1.052 262 D CB -0.753 40.089 40.800 0.071 0.000 0.840 262 D HN 0.464 nan 8.370 nan 0.000 0.389 263 L N 0.280 121.476 121.223 -0.046 0.000 2.465 263 L HA -0.074 4.264 4.340 -0.004 0.000 0.224 263 L C 2.391 179.266 176.870 0.009 0.000 1.145 263 L CA 0.647 55.412 54.840 -0.125 0.000 0.834 263 L CB -0.146 41.637 42.059 -0.460 0.000 0.944 263 L HN 0.155 nan 8.230 nan 0.000 0.451 264 S N 0.175 115.891 115.700 0.026 0.000 2.345 264 S HA -0.162 4.306 4.470 -0.004 0.000 0.220 264 S C 1.917 176.588 174.600 0.117 0.000 1.031 264 S CA 1.268 59.511 58.200 0.073 0.000 0.996 264 S CB 0.003 63.247 63.200 0.074 0.000 0.882 264 S HN 0.377 nan 8.310 nan 0.000 0.445 265 K N 0.988 121.449 120.400 0.101 0.000 2.209 265 K HA -0.093 4.225 4.320 -0.004 0.000 0.204 265 K C 2.412 179.090 176.600 0.130 0.000 1.048 265 K CA 0.816 57.170 56.287 0.111 0.000 0.940 265 K CB -0.116 32.433 32.500 0.081 0.000 0.729 265 K HN 0.359 nan 8.250 nan 0.000 0.451 266 Q N 0.742 120.617 119.800 0.124 0.000 2.016 266 Q HA -0.154 4.184 4.340 -0.004 0.000 0.200 266 Q C 2.149 178.276 176.000 0.212 0.000 0.978 266 Q CA 1.514 57.413 55.803 0.160 0.000 0.833 266 Q CB -0.110 28.698 28.738 0.116 0.000 0.895 266 Q HN 0.306 nan 8.270 nan 0.000 0.427 267 A N 1.123 124.063 122.820 0.200 0.000 1.873 267 A HA -0.229 4.088 4.320 -0.004 0.000 0.218 267 A C 2.320 180.116 177.584 0.354 0.000 1.193 267 A CA 2.304 54.428 52.037 0.146 0.000 0.629 267 A CB -1.129 17.843 19.000 -0.048 0.000 0.826 267 A HN 0.567 nan 8.150 nan 0.000 0.447 268 A N -0.363 122.682 122.820 0.376 0.000 1.908 268 A HA 0.122 4.440 4.320 -0.004 0.000 0.218 268 A C 2.541 180.251 177.584 0.210 0.000 1.181 268 A CA 2.354 54.609 52.037 0.364 0.000 0.627 268 A CB -1.124 18.032 19.000 0.260 0.000 0.818 268 A HN 1.203 nan 8.150 nan 0.000 0.445 269 A N -1.491 121.442 122.820 0.188 0.000 1.908 269 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 269 A C 2.168 179.827 177.584 0.124 0.000 1.181 269 A CA 1.837 53.963 52.037 0.149 0.000 0.627 269 A CB -0.856 18.252 19.000 0.180 0.000 0.818 269 A HN 0.751 nan 8.150 nan 0.000 0.445 270 Y N 0.565 120.879 120.300 0.024 0.000 2.242 270 Y HA -0.181 4.366 4.550 -0.004 0.000 0.291 270 Y C 2.478 178.328 175.900 -0.084 0.000 1.137 270 Y CA 1.941 59.958 58.100 -0.138 0.000 1.181 270 Y CB -0.342 38.038 38.460 -0.133 0.000 0.989 270 Y HN 0.389 nan 8.280 nan 0.000 0.527 271 R N 0.539 121.035 120.500 -0.006 0.000 2.115 271 R HA -0.174 4.164 4.340 -0.004 0.000 0.230 271 R C 2.267 178.465 176.300 -0.170 0.000 1.111 271 R CA 1.664 57.711 56.100 -0.088 0.000 0.976 271 R CB -0.431 29.892 30.300 0.039 0.000 0.870 271 R HN 0.549 nan 8.270 nan 0.000 0.445 272 E N 0.482 120.615 120.200 -0.112 0.000 2.031 272 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 272 E C 1.945 178.450 176.600 -0.158 0.000 0.994 272 E CA 1.310 57.644 56.400 -0.109 0.000 0.800 272 E CB -0.161 29.504 29.700 -0.059 0.000 0.752 272 E HN 0.332 nan 8.360 nan 0.000 0.447 273 L N 0.856 121.957 121.223 -0.203 0.000 2.187 273 L HA -0.131 4.207 4.340 -0.004 0.000 0.213 273 L C 2.158 178.854 176.870 -0.290 0.000 1.100 273 L CA 1.633 56.335 54.840 -0.230 0.000 0.765 273 L CB -0.617 41.286 42.059 -0.261 0.000 0.904 273 L HN 0.060 nan 8.230 nan 0.000 0.437 274 S N -0.453 115.007 115.700 -0.400 0.000 2.349 274 S HA -0.120 4.348 4.470 -0.004 0.000 0.216 274 S C 1.560 176.044 174.600 -0.192 0.000 1.033 274 S CA 1.638 59.627 58.200 -0.351 0.000 1.021 274 S CB -0.434 62.527 63.200 -0.398 0.000 0.968 274 S HN 0.468 nan 8.310 nan 0.000 0.426 275 L N 1.746 122.876 121.223 -0.154 0.000 2.688 275 L HA 0.280 4.618 4.340 -0.004 0.000 0.234 275 L C 1.090 177.903 176.870 -0.095 0.000 1.192 275 L CA -0.036 54.740 54.840 -0.106 0.000 0.984 275 L CB -0.136 41.871 42.059 -0.086 0.000 1.232 275 L HN 0.301 nan 8.230 nan 0.000 0.465 276 L N -1.062 120.096 121.223 -0.108 0.000 2.095 276 L HA -0.130 4.208 4.340 -0.004 0.000 0.204 276 L C 1.839 178.664 176.870 -0.075 0.000 1.080 276 L CA 1.066 55.853 54.840 -0.089 0.000 0.759 276 L CB -0.154 41.847 42.059 -0.097 0.000 0.914 276 L HN 0.332 nan 8.230 nan 0.000 0.439 277 L N -0.035 121.136 121.223 -0.086 0.000 2.610 277 L HA 0.017 4.355 4.340 -0.004 0.000 0.232 277 L C 0.477 177.312 176.870 -0.057 0.000 1.149 277 L CA 0.055 54.856 54.840 -0.064 0.000 0.872 277 L CB -0.287 41.730 42.059 -0.071 0.000 0.992 277 L HN 0.316 nan 8.230 nan 0.000 0.447 278 R N -0.260 120.201 120.500 -0.066 0.000 3.531 278 R HA -0.152 4.186 4.340 -0.004 0.000 0.280 278 R C -0.313 175.957 176.300 -0.049 0.000 1.130 278 R CA 0.388 56.455 56.100 -0.054 0.000 0.757 278 R CB -2.189 28.087 30.300 -0.039 0.000 1.218 278 R HN 0.428 nan 8.270 nan 0.000 0.454 279 R N 1.173 121.635 120.500 -0.063 0.000 2.594 279 R HA 0.189 4.526 4.340 -0.004 0.000 0.272 279 R C -2.009 174.267 176.300 -0.041 0.000 1.074 279 R CA -1.653 54.418 56.100 -0.049 0.000 1.105 279 R CB 0.196 30.458 30.300 -0.063 0.000 1.008 279 R HN -0.072 nan 8.270 nan 0.000 0.472 280 P HA 0.093 nan 4.420 nan 0.000 0.267 280 P C -2.317 174.973 177.300 -0.018 0.000 1.205 280 P CA -1.102 61.986 63.100 -0.019 0.000 0.765 280 P CB -0.120 31.576 31.700 -0.007 0.000 0.828 281 P HA 0.143 nan 4.420 nan 0.000 0.265 281 P C 0.614 177.908 177.300 -0.010 0.000 1.193 281 P CA 0.379 63.462 63.100 -0.029 0.000 0.765 281 P CB 0.521 32.193 31.700 -0.047 0.000 0.823 282 G N 2.094 110.901 108.800 0.012 0.000 2.940 282 G HA2 0.374 4.332 3.960 -0.004 0.000 0.164 282 G HA3 0.374 4.332 3.960 -0.004 0.000 0.164 282 G C -0.607 174.283 174.900 -0.017 0.000 1.326 282 G CA -0.734 44.381 45.100 0.026 0.000 1.020 282 G HN 0.471 nan 8.290 nan 0.000 0.586 283 R N 0.676 121.160 120.500 -0.027 0.000 2.537 283 R HA 0.264 4.602 4.340 -0.004 0.000 0.280 283 R C 0.240 176.306 176.300 -0.390 0.000 1.058 283 R CA 0.207 56.204 56.100 -0.172 0.000 1.057 283 R CB 0.044 30.258 30.300 -0.143 0.000 0.973 283 R HN 0.638 nan 8.270 nan 0.000 0.438 284 E N 1.439 121.421 120.200 -0.363 0.000 4.788 284 E HA -0.326 4.022 4.350 -0.004 0.000 0.194 284 E C 0.472 176.996 176.600 -0.128 0.000 1.477 284 E CA 1.104 57.341 56.400 -0.272 0.000 2.443 284 E CB -1.415 28.023 29.700 -0.437 0.000 2.075 284 E HN 0.712 nan 8.360 nan 0.000 0.466 285 A N -0.425 122.339 122.820 -0.093 0.000 2.172 285 A HA -0.003 4.315 4.320 -0.004 0.000 0.216 285 A C 0.566 177.955 177.584 -0.324 0.000 1.154 285 A CA 1.218 53.109 52.037 -0.245 0.000 0.701 285 A CB -0.404 18.375 19.000 -0.368 0.000 0.789 285 A HN 0.321 nan 8.150 nan 0.000 0.465 286 Y N -0.763 119.561 120.300 0.040 0.000 2.432 286 Y HA 0.445 4.993 4.550 -0.004 0.000 0.322 286 Y C -2.014 173.953 175.900 0.112 0.000 1.246 286 Y CA -2.747 55.430 58.100 0.128 0.000 1.268 286 Y CB 0.244 38.889 38.460 0.308 0.000 1.276 286 Y HN -0.044 nan 8.280 nan 0.000 0.499 287 P HA -0.031 nan 4.420 nan 0.000 0.271 287 P C 0.577 178.040 177.300 0.272 0.000 1.233 287 P CA 0.578 63.812 63.100 0.223 0.000 0.795 287 P CB 0.584 32.440 31.700 0.260 0.000 0.936 288 G N 0.957 109.881 108.800 0.206 0.000 2.421 288 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.217 288 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.217 288 G C 0.581 175.632 174.900 0.252 0.000 1.143 288 G CA 0.409 45.632 45.100 0.205 0.000 0.784 288 G HN 0.594 nan 8.290 nan 0.000 0.541 289 D N 0.436 120.999 120.400 0.272 0.000 2.325 289 D HA 0.075 4.713 4.640 -0.004 0.000 0.225 289 D C 1.848 178.293 176.300 0.242 0.000 1.096 289 D CA -0.300 53.878 54.000 0.297 0.000 0.844 289 D CB 0.094 41.087 40.800 0.323 0.000 0.925 289 D HN 0.119 nan 8.370 nan 0.000 0.513 290 V N -0.152 119.912 119.914 0.250 0.000 2.626 290 V HA -0.158 3.960 4.120 -0.004 0.000 0.252 290 V C 1.768 177.809 176.094 -0.089 0.000 1.067 290 V CA 1.215 63.556 62.300 0.068 0.000 1.081 290 V CB -0.676 31.250 31.823 0.172 0.000 0.686 290 V HN 0.200 nan 8.190 nan 0.000 0.468 291 F N 0.049 119.970 119.950 -0.048 0.000 2.060 291 F HA -0.204 4.321 4.527 -0.004 0.000 0.295 291 F C 2.203 178.020 175.800 0.027 0.000 1.120 291 F CA 2.359 60.332 58.000 -0.044 0.000 1.205 291 F CB -0.814 38.191 39.000 0.008 0.000 0.986 291 F HN 0.327 nan 8.300 nan 0.000 0.470 292 Y N 0.921 121.213 120.300 -0.013 0.000 2.151 292 Y HA -0.283 4.265 4.550 -0.004 0.000 0.284 292 Y C 2.272 178.059 175.900 -0.188 0.000 1.166 292 Y CA 1.802 59.848 58.100 -0.090 0.000 1.163 292 Y CB -1.177 37.310 38.460 0.045 0.000 0.974 292 Y HN 0.266 nan 8.280 nan 0.000 0.511 293 L N 0.082 121.109 121.223 -0.327 0.000 1.991 293 L HA -0.353 3.984 4.340 -0.004 0.000 0.221 293 L C 2.336 179.000 176.870 -0.343 0.000 1.079 293 L CA 2.769 57.336 54.840 -0.455 0.000 0.778 293 L CB -1.132 40.527 42.059 -0.666 0.000 0.893 293 L HN 0.441 nan 8.230 nan 0.000 0.437 294 H N -1.556 117.310 119.070 -0.339 0.000 2.363 294 H HA -0.070 4.483 4.556 -0.004 0.000 0.301 294 H C 2.383 177.468 175.328 -0.404 0.000 1.074 294 H CA 1.111 56.932 56.048 -0.378 0.000 1.354 294 H CB -0.098 29.451 29.762 -0.355 0.000 1.397 294 H HN 0.587 nan 8.280 nan 0.000 0.516 295 S N 1.356 116.802 115.700 -0.423 0.000 2.356 295 S HA -0.266 4.202 4.470 -0.004 0.000 0.223 295 S C 2.123 176.614 174.600 -0.181 0.000 1.032 295 S CA 1.278 59.253 58.200 -0.375 0.000 1.005 295 S CB -0.360 62.499 63.200 -0.567 0.000 0.867 295 S HN 0.447 nan 8.310 nan 0.000 0.449 296 R N 1.021 121.387 120.500 -0.223 0.000 2.113 296 R HA -0.169 4.169 4.340 -0.004 0.000 0.244 296 R C 2.324 178.575 176.300 -0.082 0.000 1.142 296 R CA 1.801 57.780 56.100 -0.202 0.000 0.953 296 R CB -0.717 29.221 30.300 -0.604 0.000 0.860 296 R HN 0.494 nan 8.270 nan 0.000 0.438 297 L N 1.512 122.677 121.223 -0.097 0.000 1.950 297 L HA -0.069 4.269 4.340 -0.004 0.000 0.210 297 L C 1.848 178.650 176.870 -0.112 0.000 1.079 297 L CA 1.811 56.571 54.840 -0.134 0.000 0.754 297 L CB -0.498 41.288 42.059 -0.454 0.000 0.889 297 L HN 0.421 nan 8.230 nan 0.000 0.433 298 L N -2.467 118.678 121.223 -0.130 0.000 2.715 298 L HA 0.218 4.556 4.340 -0.004 0.000 0.238 298 L C 1.170 178.030 176.870 -0.016 0.000 1.212 298 L CA 0.315 55.134 54.840 -0.036 0.000 1.017 298 L CB -0.678 41.378 42.059 -0.005 0.000 1.269 298 L HN 0.354 nan 8.230 nan 0.000 0.452 299 E N 1.191 121.382 120.200 -0.016 0.000 2.385 299 E HA -0.009 4.338 4.350 -0.004 0.000 0.194 299 E C 1.620 178.243 176.600 0.039 0.000 1.013 299 E CA 0.361 56.771 56.400 0.016 0.000 0.866 299 E CB 0.303 30.020 29.700 0.028 0.000 0.832 299 E HN 0.647 nan 8.360 nan 0.000 0.500 300 R N 0.404 120.929 120.500 0.042 0.000 2.275 300 R HA 0.155 4.493 4.340 -0.004 0.000 0.199 300 R C 0.802 177.126 176.300 0.041 0.000 0.989 300 R CA 0.233 56.374 56.100 0.068 0.000 1.016 300 R CB 0.294 30.646 30.300 0.086 0.000 0.918 300 R HN -0.098 nan 8.270 nan 0.000 0.473 301 A N 1.135 123.974 122.820 0.031 0.000 2.409 301 A HA 0.633 4.951 4.320 -0.004 0.000 0.262 301 A C -0.165 177.417 177.584 -0.003 0.000 1.113 301 A CA 0.021 52.061 52.037 0.006 0.000 0.790 301 A CB 0.474 19.482 19.000 0.014 0.000 1.046 301 A HN 0.298 nan 8.150 nan 0.000 0.496 302 A N 2.102 124.907 122.820 -0.025 0.000 2.581 302 A HA 0.781 5.099 4.320 -0.004 0.000 0.290 302 A C -0.945 176.622 177.584 -0.028 0.000 1.119 302 A CA -0.698 51.331 52.037 -0.013 0.000 0.670 302 A CB 1.109 20.115 19.000 0.009 0.000 1.280 302 A HN 0.956 nan 8.150 nan 0.000 0.425 303 K N 1.084 121.478 120.400 -0.009 0.000 2.483 303 K HA 0.653 4.971 4.320 -0.004 0.000 0.256 303 K C -1.510 175.109 176.600 0.032 0.000 0.961 303 K CA -0.238 56.044 56.287 -0.008 0.000 0.873 303 K CB 0.263 32.748 32.500 -0.025 0.000 1.107 303 K HN 0.594 nan 8.250 nan 0.000 0.432 304 L N 3.121 124.371 121.223 0.044 0.000 2.417 304 L HA 0.303 4.640 4.340 -0.004 0.000 0.268 304 L C 0.617 177.535 176.870 0.080 0.000 1.158 304 L CA -0.630 54.251 54.840 0.069 0.000 0.819 304 L CB 1.214 43.320 42.059 0.078 0.000 1.112 304 L HN 0.898 nan 8.230 nan 0.000 0.458 305 S N 0.174 115.920 115.700 0.075 0.000 2.576 305 S HA -0.013 4.455 4.470 -0.004 0.000 0.272 305 S C 0.640 175.280 174.600 0.067 0.000 1.352 305 S CA -0.617 57.623 58.200 0.067 0.000 1.021 305 S CB 0.798 64.031 63.200 0.054 0.000 0.887 305 S HN 0.600 nan 8.310 nan 0.000 0.542 306 D N 0.818 121.253 120.400 0.058 0.000 2.144 306 D HA -0.118 4.520 4.640 -0.004 0.000 0.199 306 D C 1.803 178.127 176.300 0.041 0.000 0.984 306 D CA 1.114 55.144 54.000 0.051 0.000 0.834 306 D CB -0.358 40.464 40.800 0.038 0.000 0.955 306 D HN 0.717 nan 8.370 nan 0.000 0.465 307 E N 0.809 121.031 120.200 0.036 0.000 2.097 307 E HA -0.178 4.170 4.350 -0.004 0.000 0.196 307 E C 1.238 177.860 176.600 0.038 0.000 1.000 307 E CA 1.004 57.422 56.400 0.031 0.000 0.804 307 E CB 0.154 29.871 29.700 0.028 0.000 0.740 307 E HN 0.156 nan 8.360 nan 0.000 0.454 308 K N -0.962 119.470 120.400 0.053 0.000 2.476 308 K HA 0.130 4.448 4.320 -0.004 0.000 0.196 308 K C 1.167 177.813 176.600 0.077 0.000 1.025 308 K CA 0.667 56.997 56.287 0.071 0.000 1.138 308 K CB 0.633 33.192 32.500 0.099 0.000 0.860 308 K HN 0.278 nan 8.250 nan 0.000 0.515 309 G N 0.033 108.866 108.800 0.055 0.000 2.201 309 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.212 309 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.212 309 G C 0.771 175.696 174.900 0.040 0.000 0.994 309 G CA 0.182 45.306 45.100 0.040 0.000 0.644 309 G HN 0.446 nan 8.290 nan 0.000 0.508 310 G N -0.314 108.527 108.800 0.067 0.000 2.186 310 G HA2 0.139 4.096 3.960 -0.004 0.000 0.266 310 G HA3 0.139 4.096 3.960 -0.004 0.000 0.266 310 G C 1.488 176.470 174.900 0.137 0.000 0.982 310 G CA 1.203 46.364 45.100 0.101 0.000 0.670 310 G HN 2.123 nan 8.290 nan 0.000 0.533 311 G N -0.333 108.507 108.800 0.066 0.000 2.614 311 G HA2 0.599 4.557 3.960 -0.004 0.000 0.239 311 G HA3 0.599 4.557 3.960 -0.004 0.000 0.239 311 G C 0.375 175.364 174.900 0.147 0.000 1.240 311 G CA 1.135 46.270 45.100 0.058 0.000 0.842 311 G HN 1.788 nan 8.290 nan 0.000 0.584 312 S N -0.619 115.246 115.700 0.276 0.000 2.595 312 S HA 0.673 5.141 4.470 -0.004 0.000 0.281 312 S C -1.307 173.313 174.600 0.033 0.000 1.117 312 S CA -0.877 57.372 58.200 0.082 0.000 0.873 312 S CB 2.070 65.217 63.200 -0.088 0.000 1.108 312 S HN 1.114 nan 8.310 nan 0.000 0.477 313 L N 1.878 123.077 121.223 -0.039 0.000 2.404 313 L HA 0.695 5.033 4.340 -0.004 0.000 0.272 313 L C -0.776 176.063 176.870 -0.052 0.000 0.980 313 L CA 0.182 54.999 54.840 -0.037 0.000 0.836 313 L CB 1.819 43.848 42.059 -0.051 0.000 1.238 313 L HN 0.917 nan 8.230 nan 0.000 0.408 314 T N 3.917 118.433 114.554 -0.063 0.000 2.867 314 T HA 0.879 5.227 4.350 -0.004 0.000 0.282 314 T C -0.361 174.287 174.700 -0.087 0.000 1.000 314 T CA -0.260 61.795 62.100 -0.073 0.000 1.042 314 T CB 1.539 70.356 68.868 -0.084 0.000 0.973 314 T HN 0.827 nan 8.240 nan 0.000 0.465 315 A N 2.898 125.672 122.820 -0.077 0.000 2.356 315 A HA 0.743 5.061 4.320 -0.004 0.000 0.310 315 A C -0.757 176.779 177.584 -0.080 0.000 1.075 315 A CA -0.776 51.189 52.037 -0.120 0.000 0.746 315 A CB 0.870 19.846 19.000 -0.040 0.000 1.221 315 A HN 0.846 nan 8.150 nan 0.000 0.443 316 L N 3.630 124.783 121.223 -0.118 0.000 2.371 316 L HA 0.324 4.662 4.340 -0.004 0.000 0.262 316 L C -2.513 174.385 176.870 0.047 0.000 1.054 316 L CA -1.815 53.032 54.840 0.013 0.000 0.924 316 L CB 1.248 43.365 42.059 0.097 0.000 1.295 316 L HN 0.413 nan 8.230 nan 0.000 0.441 317 P HA 0.161 nan 4.420 nan 0.000 0.271 317 P C -0.854 176.655 177.300 0.348 0.000 1.218 317 P CA 0.004 63.191 63.100 0.146 0.000 0.780 317 P CB 0.535 32.260 31.700 0.042 0.000 0.901 318 F N 1.733 121.649 119.950 -0.057 0.000 2.495 318 F HA 0.443 4.968 4.527 -0.003 0.000 0.327 318 F C 0.252 175.995 175.800 -0.095 0.000 1.103 318 F CA -1.226 56.733 58.000 -0.069 0.000 0.949 318 F CB 0.862 39.840 39.000 -0.035 0.000 1.142 318 F HN 0.071 nan 8.300 nan 0.000 0.457 319 I N 1.659 122.270 120.570 0.069 0.000 2.530 319 I HA 0.264 4.432 4.170 -0.004 0.000 0.297 319 I C -0.314 175.815 176.117 0.019 0.000 1.011 319 I CA -1.000 60.307 61.300 0.010 0.000 1.107 319 I CB 1.852 39.827 38.000 -0.042 0.000 1.285 319 I HN 0.593 nan 8.210 nan 0.000 0.436 320 E N 4.006 124.231 120.200 0.041 0.000 2.114 320 E HA 0.371 4.719 4.350 -0.004 0.000 0.266 320 E C -0.421 176.206 176.600 0.046 0.000 0.896 320 E CA -0.466 55.957 56.400 0.038 0.000 0.750 320 E CB 0.982 30.718 29.700 0.060 0.000 1.121 320 E HN 0.719 nan 8.360 nan 0.000 0.413 321 T N 1.868 116.446 114.554 0.041 0.000 2.849 321 T HA 0.287 4.635 4.350 -0.004 0.000 0.284 321 T C 0.001 174.738 174.700 0.062 0.000 1.004 321 T CA -0.900 61.236 62.100 0.061 0.000 1.021 321 T CB 1.270 70.182 68.868 0.073 0.000 1.013 321 T HN 0.326 nan 8.240 nan 0.000 0.527 322 Q N 0.381 120.223 119.800 0.071 0.000 2.322 322 Q HA 0.556 4.894 4.340 -0.004 0.000 0.265 322 Q C 0.518 176.555 176.000 0.063 0.000 0.985 322 Q CA -0.268 55.574 55.803 0.066 0.000 0.849 322 Q CB 1.451 30.232 28.738 0.071 0.000 1.274 322 Q HN 1.276 nan 8.270 nan 0.000 0.449 323 A N 1.991 124.846 122.820 0.057 0.000 2.799 323 A HA -0.182 4.136 4.320 -0.004 0.000 0.287 323 A C 1.171 178.788 177.584 0.056 0.000 1.484 323 A CA 1.549 53.619 52.037 0.054 0.000 0.813 323 A CB -2.172 16.857 19.000 0.048 0.000 1.009 323 A HN 1.683 nan 8.150 nan 0.000 0.545 324 G N -1.220 107.618 108.800 0.063 0.000 2.187 324 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.261 324 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.261 324 G C -0.014 174.928 174.900 0.070 0.000 1.000 324 G CA 1.033 46.173 45.100 0.067 0.000 0.718 324 G HN 1.552 nan 8.290 nan 0.000 0.519 325 D N 0.399 120.842 120.400 0.072 0.000 2.367 325 D HA 0.356 4.993 4.640 -0.004 0.000 0.255 325 D C 1.493 177.850 176.300 0.096 0.000 1.300 325 D CA 0.074 54.119 54.000 0.075 0.000 0.959 325 D CB 0.628 41.473 40.800 0.075 0.000 1.064 325 D HN 0.096 nan 8.370 nan 0.000 0.509 326 V N 2.553 122.531 119.914 0.106 0.000 3.608 326 V HA -0.078 4.040 4.120 -0.004 0.000 0.269 326 V C 2.082 178.254 176.094 0.129 0.000 1.245 326 V CA 1.142 63.533 62.300 0.151 0.000 1.138 326 V CB -0.244 31.716 31.823 0.228 0.000 0.841 326 V HN 0.585 nan 8.190 nan 0.000 0.451 327 S N 0.329 116.090 115.700 0.101 0.000 2.593 327 S HA 0.352 4.820 4.470 -0.004 0.000 0.217 327 S C 1.109 175.777 174.600 0.113 0.000 0.966 327 S CA 0.316 58.573 58.200 0.096 0.000 0.914 327 S CB -0.100 63.144 63.200 0.072 0.000 0.776 327 S HN 0.496 nan 8.310 nan 0.000 0.523 328 A N 1.251 124.144 122.820 0.122 0.000 2.429 328 A HA 0.376 4.694 4.320 -0.004 0.000 0.242 328 A C 0.875 178.576 177.584 0.194 0.000 1.088 328 A CA -0.144 51.986 52.037 0.156 0.000 0.784 328 A CB -0.353 18.736 19.000 0.149 0.000 1.038 328 A HN 0.384 nan 8.150 nan 0.000 0.501 329 Y N 1.177 121.530 120.300 0.089 0.000 2.006 329 Y HA -0.245 4.302 4.550 -0.004 0.000 0.266 329 Y C 1.973 177.909 175.900 0.060 0.000 1.133 329 Y CA 2.396 60.547 58.100 0.084 0.000 1.098 329 Y CB -0.331 38.200 38.460 0.118 0.000 0.969 329 Y HN 0.496 nan 8.280 nan 0.000 0.482 330 I N 0.677 121.205 120.570 -0.069 0.000 2.151 330 I HA -0.235 3.933 4.170 -0.004 0.000 0.243 330 I C -0.359 175.709 176.117 -0.081 0.000 1.080 330 I CA 1.644 62.824 61.300 -0.201 0.000 1.339 330 I CB -2.963 34.929 38.000 -0.181 0.000 1.039 330 I HN 0.222 nan 8.210 nan 0.000 0.409 331 P HA -0.172 nan 4.420 nan 0.000 0.213 331 P C 1.914 179.226 177.300 0.020 0.000 1.170 331 P CA 2.755 65.861 63.100 0.010 0.000 0.902 331 P CB -0.380 31.356 31.700 0.060 0.000 0.789 332 T N -3.667 110.914 114.554 0.046 0.000 2.803 332 T HA -0.191 4.157 4.350 -0.004 0.000 0.269 332 T C 1.639 176.368 174.700 0.048 0.000 1.052 332 T CA 1.706 63.842 62.100 0.060 0.000 1.136 332 T CB -1.426 67.491 68.868 0.081 0.000 0.864 332 T HN 0.174 nan 8.240 nan 0.000 0.467 333 N N 0.738 119.442 118.700 0.006 0.000 2.028 333 N HA -0.066 4.672 4.740 -0.004 0.000 0.194 333 N C 1.921 177.522 175.510 0.151 0.000 1.050 333 N CA 1.407 54.525 53.050 0.114 0.000 0.848 333 N CB -0.324 38.190 38.487 0.046 0.000 1.038 333 N HN 0.174 nan 8.380 nan 0.000 0.423 334 V N 1.758 121.688 119.914 0.028 0.000 2.469 334 V HA -0.212 3.906 4.120 -0.004 0.000 0.251 334 V C 2.124 178.210 176.094 -0.013 0.000 1.064 334 V CA 1.364 63.636 62.300 -0.046 0.000 1.066 334 V CB -0.479 31.252 31.823 -0.154 0.000 0.667 334 V HN 0.301 nan 8.190 nan 0.000 0.461 335 I N 0.971 121.547 120.570 0.009 0.000 2.226 335 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 335 I C 2.473 178.624 176.117 0.055 0.000 1.100 335 I CA 1.952 63.263 61.300 0.018 0.000 1.374 335 I CB -0.298 37.729 38.000 0.046 0.000 1.057 335 I HN 0.482 nan 8.210 nan 0.000 0.413 336 S N -0.072 115.688 115.700 0.101 0.000 2.607 336 S HA 0.087 4.555 4.470 -0.004 0.000 0.224 336 S C 1.566 176.267 174.600 0.169 0.000 0.969 336 S CA 0.330 58.608 58.200 0.130 0.000 0.927 336 S CB -0.444 62.837 63.200 0.135 0.000 0.772 336 S HN 0.438 nan 8.310 nan 0.000 0.533 337 I N 1.541 122.186 120.570 0.125 0.000 2.899 337 I HA 0.038 4.206 4.170 -0.004 0.000 0.257 337 I C 1.736 177.868 176.117 0.025 0.000 1.115 337 I CA 0.635 61.977 61.300 0.070 0.000 1.451 337 I CB -0.875 37.098 38.000 -0.045 0.000 1.251 337 I HN 0.355 nan 8.210 nan 0.000 0.456 338 T N -1.004 113.550 114.554 -0.000 0.000 2.681 338 T HA 0.024 4.372 4.350 -0.004 0.000 0.333 338 T C 0.238 174.941 174.700 0.005 0.000 1.049 338 T CA -0.097 61.996 62.100 -0.010 0.000 1.002 338 T CB 0.428 69.276 68.868 -0.033 0.000 1.161 338 T HN 0.079 nan 8.240 nan 0.000 0.519 339 D N 0.408 120.806 120.400 -0.003 0.000 2.892 339 D HA 0.463 5.101 4.640 -0.004 0.000 0.291 339 D C 0.695 176.995 176.300 -0.001 0.000 1.341 339 D CA 0.107 54.110 54.000 0.004 0.000 0.844 339 D CB -0.011 40.790 40.800 0.002 0.000 1.093 339 D HN 1.032 nan 8.370 nan 0.000 0.480 340 G N 1.476 110.271 108.800 -0.008 0.000 2.362 340 G HA2 0.183 4.140 3.960 -0.004 0.000 0.656 340 G HA3 0.183 4.140 3.960 -0.004 0.000 0.656 340 G C -1.751 173.109 174.900 -0.066 0.000 1.376 340 G CA -1.013 44.079 45.100 -0.013 0.000 0.971 340 G HN 0.082 nan 8.290 nan 0.000 0.636 341 Q N -0.220 119.518 119.800 -0.105 0.000 2.309 341 Q HA 0.623 4.960 4.340 -0.004 0.000 0.273 341 Q C -1.289 174.548 176.000 -0.271 0.000 1.040 341 Q CA -0.929 54.711 55.803 -0.271 0.000 0.834 341 Q CB 2.008 30.431 28.738 -0.525 0.000 1.345 341 Q HN 0.803 nan 8.270 nan 0.000 0.414 342 I N 2.619 123.034 120.570 -0.258 0.000 2.304 342 I HA 0.308 4.476 4.170 -0.004 0.000 0.291 342 I C -0.582 175.390 176.117 -0.243 0.000 1.018 342 I CA -0.486 60.718 61.300 -0.161 0.000 1.260 342 I CB 0.278 38.216 38.000 -0.104 0.000 1.390 342 I HN 0.414 nan 8.210 nan 0.000 0.475 343 F N 6.581 126.512 119.950 -0.033 0.000 2.404 343 F HA 0.353 4.879 4.527 -0.003 0.000 0.345 343 F C -0.114 175.663 175.800 -0.039 0.000 1.110 343 F CA -0.621 57.359 58.000 -0.035 0.000 1.130 343 F CB 0.961 39.953 39.000 -0.014 0.000 1.129 343 F HN 0.199 nan 8.300 nan 0.000 0.500 344 L N 4.113 125.405 121.223 0.115 0.000 2.283 344 L HA 0.282 4.619 4.340 -0.004 0.000 0.281 344 L C 0.001 176.913 176.870 0.070 0.000 1.033 344 L CA -0.780 54.089 54.840 0.050 0.000 0.848 344 L CB 0.485 42.514 42.059 -0.050 0.000 1.226 344 L HN 0.432 nan 8.230 nan 0.000 0.429 345 E N 1.079 121.330 120.200 0.084 0.000 2.417 345 E HA -0.027 4.321 4.350 -0.004 0.000 0.261 345 E C 1.001 177.650 176.600 0.082 0.000 1.000 345 E CA 0.164 56.610 56.400 0.077 0.000 0.919 345 E CB 1.242 30.983 29.700 0.069 0.000 0.955 345 E HN 0.532 nan 8.360 nan 0.000 0.455 346 S N 3.358 119.109 115.700 0.086 0.000 2.383 346 S HA -0.157 4.311 4.470 -0.004 0.000 0.227 346 S C 1.053 175.769 174.600 0.194 0.000 1.026 346 S CA 1.246 59.520 58.200 0.124 0.000 0.981 346 S CB 0.181 63.467 63.200 0.143 0.000 0.818 346 S HN 0.375 nan 8.310 nan 0.000 0.472 347 D N 1.144 121.634 120.400 0.151 0.000 2.104 347 D HA -0.077 4.561 4.640 -0.004 0.000 0.194 347 D C 1.876 178.257 176.300 0.136 0.000 0.994 347 D CA 0.937 55.026 54.000 0.148 0.000 0.830 347 D CB -0.446 40.411 40.800 0.095 0.000 0.959 347 D HN 0.281 nan 8.370 nan 0.000 0.452 348 L N -0.274 121.011 121.223 0.103 0.000 2.012 348 L HA -0.115 4.223 4.340 -0.004 0.000 0.210 348 L C 2.213 179.109 176.870 0.042 0.000 1.073 348 L CA 1.217 56.099 54.840 0.070 0.000 0.748 348 L CB -1.051 41.046 42.059 0.064 0.000 0.891 348 L HN 0.048 nan 8.230 nan 0.000 0.431 349 F N -1.335 118.552 119.950 -0.106 0.000 2.216 349 F HA -0.252 4.272 4.527 -0.004 0.000 0.300 349 F C 1.767 177.368 175.800 -0.333 0.000 1.085 349 F CA 1.335 59.180 58.000 -0.258 0.000 1.326 349 F CB -0.118 38.633 39.000 -0.415 0.000 1.027 349 F HN 0.089 nan 8.300 nan 0.000 0.497 350 Y N -1.454 118.946 120.300 0.166 0.000 2.493 350 Y HA 0.146 4.694 4.550 -0.004 0.000 0.275 350 Y C 1.639 177.546 175.900 0.011 0.000 1.183 350 Y CA -0.073 58.080 58.100 0.087 0.000 1.258 350 Y CB 0.049 38.589 38.460 0.135 0.000 1.108 350 Y HN -0.133 nan 8.280 nan 0.000 0.521 351 S N -0.638 115.104 115.700 0.070 0.000 2.572 351 S HA 0.202 4.670 4.470 -0.004 0.000 0.228 351 S C 1.772 176.342 174.600 -0.050 0.000 0.963 351 S CA 0.524 58.740 58.200 0.027 0.000 0.939 351 S CB 0.163 63.383 63.200 0.034 0.000 0.804 351 S HN 0.731 nan 8.310 nan 0.000 0.480 352 G N 1.389 110.101 108.800 -0.148 0.000 2.228 352 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.270 352 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.270 352 G C 0.300 175.063 174.900 -0.228 0.000 0.976 352 G CA 0.391 45.352 45.100 -0.231 0.000 0.636 352 G HN 0.479 nan 8.290 nan 0.000 0.542 353 V N 1.534 121.355 119.914 -0.156 0.000 2.493 353 V HA 0.382 4.500 4.120 -0.004 0.000 0.292 353 V C 0.922 176.932 176.094 -0.141 0.000 1.016 353 V CA 0.682 62.919 62.300 -0.104 0.000 1.097 353 V CB 0.536 32.337 31.823 -0.036 0.000 0.947 353 V HN 0.474 nan 8.190 nan 0.000 0.479 354 R N 4.939 125.372 120.500 -0.112 0.000 2.604 354 R HA 0.435 4.773 4.340 -0.004 0.000 0.281 354 R C -2.950 173.321 176.300 -0.048 0.000 1.020 354 R CA -1.886 54.159 56.100 -0.092 0.000 0.899 354 R CB 2.432 32.641 30.300 -0.152 0.000 1.205 354 R HN 0.374 nan 8.270 nan 0.000 0.450 355 P HA 0.063 nan 4.420 nan 0.000 0.272 355 P C -0.347 176.969 177.300 0.026 0.000 1.223 355 P CA -0.246 62.856 63.100 0.004 0.000 0.784 355 P CB 0.739 32.438 31.700 -0.002 0.000 0.923 356 A N 2.653 125.523 122.820 0.085 0.000 2.810 356 A HA 0.178 4.496 4.320 -0.004 0.000 0.247 356 A C 0.317 177.941 177.584 0.067 0.000 1.576 356 A CA -0.085 52.007 52.037 0.092 0.000 1.294 356 A CB -1.324 17.795 19.000 0.197 0.000 0.976 356 A HN 0.372 nan 8.150 nan 0.000 0.631 357 V N 1.357 121.299 119.914 0.047 0.000 2.614 357 V HA 0.055 4.173 4.120 -0.004 0.000 0.291 357 V C 0.578 176.712 176.094 0.067 0.000 1.049 357 V CA -0.418 61.913 62.300 0.052 0.000 1.038 357 V CB 1.035 32.880 31.823 0.036 0.000 0.980 357 V HN 0.676 nan 8.190 nan 0.000 0.481 358 N N 4.237 122.993 118.700 0.094 0.000 2.801 358 N HA 0.163 4.901 4.740 -0.004 0.000 0.235 358 N C 0.597 176.161 175.510 0.090 0.000 1.069 358 N CA -0.108 52.991 53.050 0.082 0.000 0.946 358 N CB 1.272 39.802 38.487 0.072 0.000 1.212 358 N HN 0.388 nan 8.380 nan 0.000 0.509 359 V N 2.419 122.376 119.914 0.071 0.000 2.594 359 V HA -0.133 3.985 4.120 -0.004 0.000 0.253 359 V C 2.309 178.442 176.094 0.064 0.000 1.069 359 V CA 2.078 64.419 62.300 0.069 0.000 1.082 359 V CB -0.879 30.977 31.823 0.055 0.000 0.680 359 V HN 0.685 nan 8.190 nan 0.000 0.469 360 G N 1.262 110.091 108.800 0.048 0.000 2.587 360 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.217 360 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.217 360 G C 1.423 176.334 174.900 0.020 0.000 1.240 360 G CA 1.445 46.562 45.100 0.028 0.000 0.794 360 G HN 0.686 nan 8.290 nan 0.000 0.580 361 I N -1.713 118.849 120.570 -0.013 0.000 3.793 361 I HA 0.387 4.555 4.170 -0.004 0.000 0.315 361 I C 0.744 176.949 176.117 0.147 0.000 1.275 361 I CA -0.183 61.076 61.300 -0.068 0.000 1.214 361 I CB 0.283 38.064 38.000 -0.366 0.000 1.018 361 I HN -0.031 nan 8.210 nan 0.000 0.439 362 S N 1.522 117.365 115.700 0.240 0.000 2.562 362 S HA 0.644 5.112 4.470 -0.004 0.000 0.275 362 S C -0.178 174.525 174.600 0.172 0.000 1.281 362 S CA -0.442 57.957 58.200 0.331 0.000 1.045 362 S CB 1.384 64.719 63.200 0.225 0.000 0.962 362 S HN 0.330 nan 8.310 nan 0.000 0.503 363 V N 1.223 121.218 119.914 0.134 0.000 3.188 363 V HA 0.815 4.932 4.120 -0.004 0.000 0.305 363 V C -0.557 175.560 176.094 0.038 0.000 1.232 363 V CA -0.930 61.417 62.300 0.078 0.000 1.043 363 V CB 1.698 33.571 31.823 0.083 0.000 1.068 363 V HN 0.669 nan 8.190 nan 0.000 0.439 364 S N 0.261 115.978 115.700 0.029 0.000 2.640 364 S HA 0.507 4.975 4.470 -0.004 0.000 0.320 364 S C 0.658 175.269 174.600 0.020 0.000 1.097 364 S CA -0.664 57.545 58.200 0.015 0.000 1.092 364 S CB 1.226 64.430 63.200 0.008 0.000 0.988 364 S HN 0.793 nan 8.310 nan 0.000 0.470 365 R N 2.899 123.411 120.500 0.019 0.000 2.148 365 R HA -0.004 4.334 4.340 -0.004 0.000 0.227 365 R C 1.783 178.094 176.300 0.019 0.000 1.103 365 R CA 1.083 57.197 56.100 0.023 0.000 0.983 365 R CB -0.247 30.069 30.300 0.025 0.000 0.874 365 R HN 0.558 nan 8.270 nan 0.000 0.451 366 V N 0.270 120.192 119.914 0.012 0.000 2.358 366 V HA -0.069 4.048 4.120 -0.004 0.000 0.246 366 V C 1.443 177.545 176.094 0.013 0.000 1.047 366 V CA 1.624 63.931 62.300 0.010 0.000 1.035 366 V CB -0.856 30.966 31.823 -0.001 0.000 0.658 366 V HN 0.725 nan 8.190 nan 0.000 0.452 367 G N -0.356 108.451 108.800 0.012 0.000 2.645 367 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.239 367 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.239 367 G C 0.725 175.632 174.900 0.012 0.000 1.331 367 G CA -0.116 44.993 45.100 0.015 0.000 0.890 367 G HN 0.963 nan 8.290 nan 0.000 0.572 368 G N 0.045 108.854 108.800 0.016 0.000 2.708 368 G HA2 0.382 4.340 3.960 -0.004 0.000 0.210 368 G HA3 0.382 4.340 3.960 -0.004 0.000 0.210 368 G C 1.805 176.715 174.900 0.017 0.000 1.141 368 G CA 2.070 47.179 45.100 0.015 0.000 0.788 368 G HN 1.872 nan 8.290 nan 0.000 0.531 369 A N 0.418 123.250 122.820 0.020 0.000 1.972 369 A HA 0.387 4.705 4.320 -0.004 0.000 0.219 369 A C 1.938 179.540 177.584 0.030 0.000 1.169 369 A CA 1.522 53.577 52.037 0.031 0.000 0.635 369 A CB -0.119 18.902 19.000 0.035 0.000 0.810 369 A HN 0.846 nan 8.150 nan 0.000 0.446 370 A N -0.475 122.349 122.820 0.007 0.000 3.079 370 A HA 0.599 4.916 4.320 -0.004 0.000 0.315 370 A C -0.097 177.477 177.584 -0.015 0.000 1.334 370 A CA -0.216 51.810 52.037 -0.017 0.000 1.048 370 A CB -0.263 18.712 19.000 -0.042 0.000 1.156 370 A HN 0.463 nan 8.150 nan 0.000 0.523 371 Q N 1.633 121.430 119.800 -0.005 0.000 2.520 371 Q HA 0.319 4.657 4.340 -0.004 0.000 0.237 371 Q C -0.706 175.294 176.000 0.000 0.000 0.875 371 Q CA -0.573 55.228 55.803 -0.004 0.000 1.028 371 Q CB 1.145 29.885 28.738 0.003 0.000 1.534 371 Q HN 0.847 nan 8.270 nan 0.000 0.471 372 I N 0.769 121.335 120.570 -0.007 0.000 3.003 372 I HA -0.041 4.127 4.170 -0.004 0.000 0.294 372 I C 0.605 176.720 176.117 -0.003 0.000 1.237 372 I CA 0.010 61.304 61.300 -0.009 0.000 1.417 372 I CB 0.775 38.762 38.000 -0.022 0.000 1.340 372 I HN 0.721 nan 8.210 nan 0.000 0.594 373 K N 4.503 124.901 120.400 -0.004 0.000 2.059 373 K HA -0.223 4.095 4.320 -0.004 0.000 0.212 373 K C 2.133 178.738 176.600 0.009 0.000 1.050 373 K CA 2.039 58.328 56.287 0.003 0.000 0.927 373 K CB -0.616 31.884 32.500 -0.001 0.000 0.714 373 K HN 0.839 nan 8.250 nan 0.000 0.447 374 A N 1.416 124.235 122.820 -0.001 0.000 1.873 374 A HA -0.253 4.065 4.320 -0.004 0.000 0.218 374 A C 2.251 179.847 177.584 0.021 0.000 1.193 374 A CA 2.165 54.205 52.037 0.003 0.000 0.629 374 A CB -0.556 18.434 19.000 -0.016 0.000 0.826 374 A HN 0.356 nan 8.150 nan 0.000 0.447 375 M N -0.183 119.425 119.600 0.014 0.000 2.099 375 M HA -0.048 4.430 4.480 -0.004 0.000 0.262 375 M C 1.964 178.283 176.300 0.030 0.000 1.067 375 M CA 2.360 57.674 55.300 0.023 0.000 1.124 375 M CB -0.445 32.161 32.600 0.011 0.000 1.353 375 M HN 0.391 nan 8.290 nan 0.000 0.410 376 K N -0.124 120.289 120.400 0.023 0.000 2.218 376 K HA -0.274 4.044 4.320 -0.004 0.000 0.205 376 K C 2.034 178.655 176.600 0.035 0.000 1.046 376 K CA 1.846 58.149 56.287 0.025 0.000 0.933 376 K CB -0.121 32.391 32.500 0.020 0.000 0.728 376 K HN 0.492 nan 8.250 nan 0.000 0.454 377 K N 0.358 120.784 120.400 0.043 0.000 1.991 377 K HA -0.092 4.226 4.320 -0.004 0.000 0.208 377 K C 1.946 178.592 176.600 0.078 0.000 1.038 377 K CA 1.344 57.667 56.287 0.059 0.000 0.943 377 K CB -0.154 32.385 32.500 0.066 0.000 0.736 377 K HN 0.075 nan 8.250 nan 0.000 0.440 378 V N -0.621 119.354 119.914 0.102 0.000 2.688 378 V HA -0.149 3.969 4.120 -0.004 0.000 0.256 378 V C 2.100 178.242 176.094 0.081 0.000 1.084 378 V CA 1.835 64.213 62.300 0.130 0.000 1.103 378 V CB -1.139 30.790 31.823 0.176 0.000 0.688 378 V HN 0.411 nan 8.190 nan 0.000 0.480 379 A N 1.228 124.084 122.820 0.060 0.000 1.898 379 A HA 0.213 4.530 4.320 -0.004 0.000 0.214 379 A C 2.451 180.059 177.584 0.039 0.000 1.183 379 A CA 1.436 53.499 52.037 0.044 0.000 0.622 379 A CB -1.471 17.550 19.000 0.035 0.000 0.824 379 A HN 0.700 nan 8.150 nan 0.000 0.444 380 G N -0.489 108.335 108.800 0.040 0.000 2.574 380 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.220 380 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.220 380 G C 1.785 176.704 174.900 0.032 0.000 1.173 380 G CA 2.270 47.391 45.100 0.035 0.000 0.772 380 G HN 0.591 nan 8.290 nan 0.000 0.585 381 T N -0.160 114.414 114.554 0.034 0.000 2.777 381 T HA -0.069 4.279 4.350 -0.004 0.000 0.266 381 T C 2.416 177.129 174.700 0.021 0.000 1.040 381 T CA 1.510 63.625 62.100 0.025 0.000 1.141 381 T CB -0.253 68.628 68.868 0.021 0.000 0.868 381 T HN 0.100 nan 8.240 nan 0.000 0.444 382 L N 1.098 122.335 121.223 0.024 0.000 2.127 382 L HA 0.020 4.358 4.340 -0.004 0.000 0.211 382 L C 2.779 179.663 176.870 0.024 0.000 1.089 382 L CA 1.550 56.402 54.840 0.019 0.000 0.757 382 L CB -0.567 41.505 42.059 0.022 0.000 0.899 382 L HN 0.141 nan 8.230 nan 0.000 0.434 383 R N -0.369 120.148 120.500 0.028 0.000 2.094 383 R HA -0.170 4.168 4.340 -0.004 0.000 0.239 383 R C 2.204 178.524 176.300 0.032 0.000 1.137 383 R CA 2.078 58.196 56.100 0.031 0.000 0.943 383 R CB -0.998 29.320 30.300 0.030 0.000 0.850 383 R HN 0.426 nan 8.270 nan 0.000 0.433 384 L N 0.527 121.767 121.223 0.028 0.000 1.994 384 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 384 L C 2.118 179.008 176.870 0.033 0.000 1.071 384 L CA 1.412 56.269 54.840 0.028 0.000 0.745 384 L CB -0.788 41.284 42.059 0.021 0.000 0.892 384 L HN 0.123 nan 8.230 nan 0.000 0.431 385 D N 0.930 121.346 120.400 0.026 0.000 2.230 385 D HA -0.234 4.404 4.640 -0.004 0.000 0.189 385 D C 2.032 178.365 176.300 0.054 0.000 1.006 385 D CA 2.143 56.157 54.000 0.024 0.000 0.853 385 D CB -0.391 40.410 40.800 0.002 0.000 0.959 385 D HN 0.457 nan 8.370 nan 0.000 0.449 386 L N -2.554 118.704 121.223 0.059 0.000 2.592 386 L HA 0.478 4.816 4.340 -0.004 0.000 0.227 386 L C 2.022 178.976 176.870 0.140 0.000 1.127 386 L CA 0.341 55.256 54.840 0.125 0.000 0.884 386 L CB -0.091 42.019 42.059 0.085 0.000 1.065 386 L HN -0.148 nan 8.230 nan 0.000 0.457 387 A N 0.790 123.662 122.820 0.086 0.000 1.873 387 A HA -0.141 4.177 4.320 -0.004 0.000 0.215 387 A C 2.374 179.997 177.584 0.065 0.000 1.186 387 A CA 1.390 53.466 52.037 0.066 0.000 0.616 387 A CB -0.340 18.686 19.000 0.044 0.000 0.823 387 A HN 0.561 nan 8.150 nan 0.000 0.442 388 Q N -1.473 118.369 119.800 0.069 0.000 2.119 388 Q HA -0.188 4.150 4.340 -0.004 0.000 0.201 388 Q C 1.880 177.928 176.000 0.079 0.000 0.972 388 Q CA 1.652 57.488 55.803 0.055 0.000 0.847 388 Q CB -0.690 28.076 28.738 0.047 0.000 0.903 388 Q HN 0.841 nan 8.270 nan 0.000 0.433 389 Y N 2.113 122.412 120.300 -0.001 0.000 2.497 389 Y HA -0.108 4.440 4.550 -0.003 0.000 0.292 389 Y C 2.382 178.295 175.900 0.022 0.000 1.137 389 Y CA 0.937 59.040 58.100 0.006 0.000 1.285 389 Y CB -0.025 38.439 38.460 0.007 0.000 0.991 389 Y HN 0.001 nan 8.280 nan 0.000 0.556 390 R N 0.510 121.017 120.500 0.012 0.000 2.073 390 R HA -0.134 4.204 4.340 -0.004 0.000 0.229 390 R C 1.698 177.956 176.300 -0.070 0.000 1.120 390 R CA 1.872 57.949 56.100 -0.039 0.000 0.967 390 R CB -0.124 30.190 30.300 0.023 0.000 0.862 390 R HN 0.460 nan 8.270 nan 0.000 0.436 391 E N 0.822 121.001 120.200 -0.035 0.000 2.015 391 E HA -0.152 4.196 4.350 -0.004 0.000 0.191 391 E C 2.022 178.631 176.600 0.015 0.000 0.991 391 E CA 1.405 57.803 56.400 -0.004 0.000 0.802 391 E CB -0.201 29.500 29.700 0.001 0.000 0.759 391 E HN 0.296 nan 8.360 nan 0.000 0.447 392 L N 1.451 122.638 121.223 -0.059 0.000 2.549 392 L HA -0.141 4.197 4.340 -0.004 0.000 0.229 392 L C 2.504 179.353 176.870 -0.035 0.000 1.158 392 L CA 0.278 55.067 54.840 -0.086 0.000 0.842 392 L CB -0.380 41.563 42.059 -0.193 0.000 0.952 392 L HN 0.145 nan 8.230 nan 0.000 0.452 393 Q N 1.470 121.146 119.800 -0.207 0.000 2.133 393 Q HA -0.257 4.081 4.340 -0.004 0.000 0.208 393 Q C 2.296 178.278 176.000 -0.030 0.000 0.991 393 Q CA 2.366 57.995 55.803 -0.290 0.000 0.867 393 Q CB -0.277 28.276 28.738 -0.308 0.000 0.911 393 Q HN 0.451 nan 8.270 nan 0.000 0.417 394 A N -0.317 122.544 122.820 0.067 0.000 1.997 394 A HA -0.156 4.162 4.320 -0.004 0.000 0.221 394 A C 1.195 178.763 177.584 -0.026 0.000 1.172 394 A CA 1.371 53.411 52.037 0.005 0.000 0.645 394 A CB -0.963 17.996 19.000 -0.068 0.000 0.813 394 A HN 0.499 nan 8.150 nan 0.000 0.454 395 F N 0.222 120.146 119.950 -0.044 0.000 2.859 395 F HA 0.369 4.893 4.527 -0.004 0.000 0.315 395 F C 1.847 177.701 175.800 0.090 0.000 1.207 395 F CA -0.323 57.685 58.000 0.014 0.000 1.370 395 F CB -0.618 38.385 39.000 0.005 0.000 1.314 395 F HN 0.297 nan 8.300 nan 0.000 0.555 396 A N 0.368 123.313 122.820 0.207 0.000 1.908 396 A HA -0.232 4.085 4.320 -0.004 0.000 0.211 396 A C 1.847 179.540 177.584 0.182 0.000 1.225 396 A CA 1.296 53.430 52.037 0.162 0.000 0.689 396 A CB -0.413 18.656 19.000 0.115 0.000 0.843 396 A HN 0.371 nan 8.150 nan 0.000 0.472 397 Q N -0.587 119.321 119.800 0.180 0.000 2.894 397 Q HA 0.360 4.698 4.340 -0.004 0.000 0.358 397 Q C -1.662 174.207 176.000 -0.218 0.000 1.155 397 Q CA 0.066 55.861 55.803 -0.013 0.000 0.960 397 Q CB -0.225 28.447 28.738 -0.110 0.000 1.428 397 Q HN 0.549 nan 8.270 nan 0.000 0.437 398 F N -1.110 118.872 119.950 0.054 0.000 2.766 398 F HA 0.269 4.795 4.527 -0.001 0.000 0.355 398 F C 0.805 176.655 175.800 0.083 0.000 1.434 398 F CA -0.732 57.305 58.000 0.062 0.000 1.139 398 F CB 1.190 40.227 39.000 0.062 0.000 1.816 398 F HN 0.079 nan 8.300 nan 0.000 0.600 399 G N 0.272 109.157 108.800 0.141 0.000 2.716 399 G HA2 0.336 4.293 3.960 -0.004 0.000 0.296 399 G HA3 0.336 4.293 3.960 -0.004 0.000 0.296 399 G C 0.487 175.443 174.900 0.093 0.000 0.811 399 G CA 0.100 45.264 45.100 0.106 0.000 1.758 399 G HN 0.492 nan 8.290 nan 0.000 0.512 400 S N 1.217 116.989 115.700 0.121 0.000 2.663 400 S HA 0.004 4.472 4.470 -0.004 0.000 0.247 400 S C 1.505 176.142 174.600 0.062 0.000 1.074 400 S CA -0.092 58.167 58.200 0.098 0.000 0.955 400 S CB 0.339 63.624 63.200 0.142 0.000 0.901 400 S HN 0.575 nan 8.310 nan 0.000 0.505 401 D N 1.651 122.080 120.400 0.047 0.000 2.392 401 D HA 0.079 4.716 4.640 -0.004 0.000 0.228 401 D C 1.075 177.372 176.300 -0.005 0.000 1.003 401 D CA 0.493 54.498 54.000 0.007 0.000 0.917 401 D CB -0.156 40.616 40.800 -0.047 0.000 0.890 401 D HN 0.276 nan 8.370 nan 0.000 0.532 402 L N -1.229 119.996 121.223 0.003 0.000 4.589 402 L HA -0.443 3.895 4.340 -0.004 0.000 0.053 402 L C 1.087 177.949 176.870 -0.014 0.000 3.798 402 L CA 1.956 56.794 54.840 -0.003 0.000 1.074 402 L CB -1.313 40.745 42.059 -0.001 0.000 3.282 402 L HN 0.257 nan 8.230 nan 0.000 0.980 403 D N -1.398 118.991 120.400 -0.018 0.000 2.479 403 D HA 0.137 4.775 4.640 -0.004 0.000 0.221 403 D C 1.000 177.283 176.300 -0.028 0.000 1.104 403 D CA 0.240 54.227 54.000 -0.022 0.000 0.849 403 D CB 0.184 40.972 40.800 -0.019 0.000 1.072 403 D HN 0.448 nan 8.370 nan 0.000 0.502 404 K N 0.954 121.334 120.400 -0.033 0.000 2.981 404 K HA 0.378 4.696 4.320 -0.004 0.000 0.308 404 K C 0.791 177.362 176.600 -0.048 0.000 1.089 404 K CA 0.272 56.536 56.287 -0.039 0.000 1.362 404 K CB -0.325 32.149 32.500 -0.043 0.000 1.631 404 K HN 0.027 nan 8.250 nan 0.000 0.547 405 A N 2.252 125.034 122.820 -0.064 0.000 3.048 405 A HA 0.075 4.392 4.320 -0.004 0.000 0.264 405 A C 0.567 178.094 177.584 -0.094 0.000 1.796 405 A CA 0.069 52.062 52.037 -0.074 0.000 1.445 405 A CB -1.342 17.605 19.000 -0.088 0.000 1.074 405 A HN 0.632 nan 8.150 nan 0.000 0.621 406 T N -1.978 112.538 114.554 -0.065 0.000 1.744 406 T HA 0.148 4.496 4.350 -0.004 0.000 0.186 406 T C 1.134 175.817 174.700 -0.029 0.000 0.723 406 T CA 0.131 62.196 62.100 -0.059 0.000 1.264 406 T CB -0.105 68.738 68.868 -0.041 0.000 3.334 406 T HN 0.342 nan 8.240 nan 0.000 0.421 407 Q N 0.765 120.555 119.800 -0.016 0.000 2.515 407 Q HA 0.275 4.612 4.340 -0.004 0.000 0.212 407 Q C 2.182 178.173 176.000 -0.015 0.000 0.970 407 Q CA 0.550 56.350 55.803 -0.005 0.000 0.941 407 Q CB -0.351 28.383 28.738 -0.008 0.000 0.998 407 Q HN 0.670 nan 8.270 nan 0.000 0.518 408 A N 1.380 124.187 122.820 -0.022 0.000 1.854 408 A HA -0.118 4.200 4.320 -0.004 0.000 0.214 408 A C 2.023 179.596 177.584 -0.017 0.000 1.192 408 A CA 0.963 52.983 52.037 -0.027 0.000 0.611 408 A CB 0.043 19.024 19.000 -0.031 0.000 0.832 408 A HN 0.006 nan 8.150 nan 0.000 0.442 409 K N -0.803 119.594 120.400 -0.006 0.000 2.017 409 K HA 0.065 4.383 4.320 -0.004 0.000 0.207 409 K C 2.025 178.672 176.600 0.079 0.000 1.035 409 K CA 0.950 57.250 56.287 0.022 0.000 0.947 409 K CB -1.065 31.441 32.500 0.010 0.000 0.749 409 K HN 0.322 nan 8.250 nan 0.000 0.443 410 L N 2.428 123.709 121.223 0.096 0.000 1.963 410 L HA -0.258 4.080 4.340 -0.004 0.000 0.220 410 L C 2.052 179.042 176.870 0.201 0.000 1.076 410 L CA 1.948 56.915 54.840 0.212 0.000 0.772 410 L CB -0.774 41.343 42.059 0.097 0.000 0.892 410 L HN 0.353 nan 8.230 nan 0.000 0.435 411 N N -1.299 117.451 118.700 0.084 0.000 2.149 411 N HA -0.257 4.481 4.740 -0.004 0.000 0.188 411 N C 2.004 177.502 175.510 -0.021 0.000 1.019 411 N CA 0.971 54.042 53.050 0.036 0.000 0.857 411 N CB -0.078 38.411 38.487 0.004 0.000 0.997 411 N HN 0.271 nan 8.380 nan 0.000 0.426 412 R N 0.187 120.666 120.500 -0.035 0.000 2.275 412 R HA -0.004 4.334 4.340 -0.004 0.000 0.199 412 R C 1.854 178.064 176.300 -0.149 0.000 0.989 412 R CA 0.562 56.614 56.100 -0.080 0.000 1.016 412 R CB -0.018 30.245 30.300 -0.063 0.000 0.918 412 R HN 0.194 nan 8.270 nan 0.000 0.473 413 G N 0.694 109.378 108.800 -0.194 0.000 2.396 413 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.214 413 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.214 413 G C 1.015 175.282 174.900 -1.055 0.000 1.166 413 G CA 0.225 44.972 45.100 -0.588 0.000 0.793 413 G HN 0.387 nan 8.290 nan 0.000 0.533 414 E N 0.475 120.219 120.200 -0.760 0.000 2.171 414 E HA -0.151 4.197 4.350 -0.004 0.000 0.197 414 E C 2.645 179.093 176.600 -0.255 0.000 0.997 414 E CA 0.752 56.917 56.400 -0.393 0.000 0.810 414 E CB -0.109 29.569 29.700 -0.037 0.000 0.738 414 E HN 0.393 nan 8.360 nan 0.000 0.467 415 R N 0.099 120.471 120.500 -0.215 0.000 2.093 415 R HA -0.015 4.323 4.340 -0.004 0.000 0.224 415 R C 2.371 178.597 176.300 -0.123 0.000 1.101 415 R CA 1.370 57.392 56.100 -0.131 0.000 0.979 415 R CB -0.327 29.910 30.300 -0.105 0.000 0.877 415 R HN 0.089 nan 8.270 nan 0.000 0.441 416 T N 1.156 115.605 114.554 -0.175 0.000 2.737 416 T HA -0.075 4.273 4.350 -0.004 0.000 0.265 416 T C 2.009 176.641 174.700 -0.112 0.000 1.038 416 T CA 1.191 63.216 62.100 -0.126 0.000 1.144 416 T CB -0.131 68.655 68.868 -0.137 0.000 0.866 416 T HN -0.027 nan 8.240 nan 0.000 0.434 417 V N 1.845 121.653 119.914 -0.177 0.000 2.546 417 V HA -0.145 3.973 4.120 -0.004 0.000 0.254 417 V C 2.574 178.637 176.094 -0.052 0.000 1.076 417 V CA 1.477 63.718 62.300 -0.099 0.000 1.087 417 V CB -0.557 31.205 31.823 -0.102 0.000 0.674 417 V HN 0.407 nan 8.190 nan 0.000 0.470 418 E N 0.378 120.544 120.200 -0.056 0.000 2.107 418 E HA -0.097 4.251 4.350 -0.004 0.000 0.191 418 E C 2.065 178.661 176.600 -0.007 0.000 0.982 418 E CA 1.425 57.810 56.400 -0.024 0.000 0.809 418 E CB -0.287 29.401 29.700 -0.019 0.000 0.756 418 E HN 0.841 nan 8.360 nan 0.000 0.459 419 I N -2.092 118.474 120.570 -0.006 0.000 3.291 419 I HA -0.035 4.133 4.170 -0.004 0.000 0.279 419 I C 1.956 178.075 176.117 0.003 0.000 1.294 419 I CA 0.533 61.839 61.300 0.011 0.000 1.428 419 I CB -0.214 37.801 38.000 0.026 0.000 1.070 419 I HN -0.089 nan 8.210 nan 0.000 0.478 420 L N 0.844 122.064 121.223 -0.006 0.000 2.179 420 L HA 0.100 4.438 4.340 -0.004 0.000 0.208 420 L C 1.248 178.115 176.870 -0.005 0.000 1.096 420 L CA 0.619 55.458 54.840 -0.003 0.000 0.779 420 L CB -0.403 41.655 42.059 -0.002 0.000 0.922 420 L HN 0.210 nan 8.230 nan 0.000 0.443 421 K N 1.047 121.441 120.400 -0.009 0.000 2.336 421 K HA 0.119 4.437 4.320 -0.004 0.000 0.262 421 K C -0.091 176.499 176.600 -0.017 0.000 0.992 421 K CA 0.477 56.753 56.287 -0.017 0.000 0.927 421 K CB 0.441 32.929 32.500 -0.020 0.000 0.956 421 K HN 0.011 nan 8.250 nan 0.000 0.495 422 Q N 1.475 121.258 119.800 -0.027 0.000 2.507 422 Q HA 0.053 4.391 4.340 -0.004 0.000 0.248 422 Q C -1.751 174.224 176.000 -0.042 0.000 0.941 422 Q CA -0.567 55.221 55.803 -0.026 0.000 1.003 422 Q CB 1.368 30.094 28.738 -0.021 0.000 1.517 422 Q HN 0.527 nan 8.270 nan 0.000 0.443 423 D N 2.644 123.024 120.400 -0.034 0.000 2.419 423 D HA -0.003 4.635 4.640 -0.004 0.000 0.236 423 D C -0.175 176.078 176.300 -0.078 0.000 1.165 423 D CA 0.551 54.524 54.000 -0.046 0.000 0.882 423 D CB 0.751 41.542 40.800 -0.015 0.000 1.201 423 D HN 0.420 nan 8.370 nan 0.000 0.443 424 E N 0.755 120.874 120.200 -0.135 0.000 2.442 424 E HA -0.082 4.266 4.350 -0.004 0.000 0.262 424 E C 0.055 176.511 176.600 -0.239 0.000 1.004 424 E CA 0.221 56.431 56.400 -0.318 0.000 0.928 424 E CB 0.211 29.639 29.700 -0.454 0.000 0.937 424 E HN 0.439 nan 8.360 nan 0.000 0.446 425 H N 1.285 120.321 119.070 -0.056 0.000 2.791 425 H HA -0.152 4.402 4.556 -0.003 0.000 0.302 425 H C -0.579 174.730 175.328 -0.031 0.000 1.198 425 H CA 0.828 56.798 56.048 -0.130 0.000 1.145 425 H CB -1.284 28.347 29.762 -0.218 0.000 1.385 425 H HN 0.469 nan 8.280 nan 0.000 0.409 426 K N 0.295 120.726 120.400 0.052 0.000 3.206 426 K HA 0.229 4.547 4.320 -0.004 0.000 0.180 426 K C -2.634 173.983 176.600 0.029 0.000 1.088 426 K CA -1.452 54.869 56.287 0.058 0.000 0.872 426 K CB 1.543 34.068 32.500 0.042 0.000 0.976 426 K HN 0.054 nan 8.250 nan 0.000 0.564 427 P HA -0.018 nan 4.420 nan 0.000 0.265 427 P C -0.448 176.861 177.300 0.014 0.000 1.193 427 P CA 0.255 63.364 63.100 0.015 0.000 0.765 427 P CB 0.537 32.248 31.700 0.019 0.000 0.823 428 M N 5.339 124.941 119.600 0.003 0.000 2.268 428 M HA 0.443 4.921 4.480 -0.004 0.000 0.344 428 M C -2.619 173.676 176.300 -0.008 0.000 1.106 428 M CA -2.664 52.635 55.300 -0.002 0.000 1.010 428 M CB 1.837 34.434 32.600 -0.005 0.000 1.649 428 M HN 0.089 nan 8.290 nan 0.000 0.443 429 P HA -0.007 nan 4.420 nan 0.000 0.268 429 P C 0.756 178.043 177.300 -0.022 0.000 1.205 429 P CA -0.367 62.721 63.100 -0.020 0.000 0.771 429 P CB 0.483 32.169 31.700 -0.024 0.000 0.858 430 V N 3.556 123.456 119.914 -0.024 0.000 2.233 430 V HA -0.348 3.770 4.120 -0.004 0.000 0.252 430 V C 2.365 178.445 176.094 -0.023 0.000 1.063 430 V CA 2.431 64.718 62.300 -0.022 0.000 1.032 430 V CB -1.536 30.271 31.823 -0.027 0.000 0.645 430 V HN 0.669 nan 8.190 nan 0.000 0.446 431 E N 1.550 121.731 120.200 -0.031 0.000 2.068 431 E HA -0.340 4.008 4.350 -0.004 0.000 0.207 431 E C 1.941 178.521 176.600 -0.033 0.000 1.032 431 E CA 2.316 58.695 56.400 -0.034 0.000 0.839 431 E CB -0.772 28.904 29.700 -0.040 0.000 0.758 431 E HN 0.813 nan 8.360 nan 0.000 0.457 432 E N 1.036 121.217 120.200 -0.033 0.000 2.077 432 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 432 E C 2.412 178.999 176.600 -0.022 0.000 0.989 432 E CA 1.165 57.544 56.400 -0.035 0.000 0.800 432 E CB -0.272 29.407 29.700 -0.035 0.000 0.746 432 E HN 0.421 nan 8.360 nan 0.000 0.452 433 Q N 0.583 120.376 119.800 -0.013 0.000 2.096 433 Q HA -0.185 4.153 4.340 -0.004 0.000 0.208 433 Q C 2.446 178.453 176.000 0.013 0.000 0.993 433 Q CA 1.657 57.460 55.803 -0.001 0.000 0.862 433 Q CB -0.204 28.534 28.738 -0.001 0.000 0.915 433 Q HN 0.173 nan 8.270 nan 0.000 0.416 434 V N 0.790 120.708 119.914 0.008 0.000 2.379 434 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 434 V C 2.148 178.271 176.094 0.048 0.000 1.044 434 V CA 1.404 63.719 62.300 0.025 0.000 1.036 434 V CB -0.391 31.433 31.823 0.002 0.000 0.664 434 V HN 0.324 nan 8.190 nan 0.000 0.453 435 I N 0.062 120.637 120.570 0.010 0.000 2.142 435 I HA -0.268 3.899 4.170 -0.004 0.000 0.240 435 I C 2.791 178.946 176.117 0.062 0.000 1.078 435 I CA 1.904 63.214 61.300 0.016 0.000 1.343 435 I CB -0.547 37.428 38.000 -0.043 0.000 1.046 435 I HN 0.395 nan 8.210 nan 0.000 0.405 436 S N 1.300 117.014 115.700 0.023 0.000 2.368 436 S HA -0.248 4.220 4.470 -0.004 0.000 0.226 436 S C 2.078 176.722 174.600 0.073 0.000 1.044 436 S CA 1.785 60.002 58.200 0.030 0.000 1.062 436 S CB -0.506 62.699 63.200 0.009 0.000 0.931 436 S HN 0.337 nan 8.310 nan 0.000 0.440 437 I N -0.167 120.448 120.570 0.076 0.000 2.113 437 I HA -0.165 4.003 4.170 -0.004 0.000 0.238 437 I C 2.326 178.515 176.117 0.120 0.000 1.070 437 I CA 2.004 63.355 61.300 0.084 0.000 1.332 437 I CB -0.619 37.425 38.000 0.074 0.000 1.044 437 I HN 0.439 nan 8.210 nan 0.000 0.402 438 Y N 1.657 121.973 120.300 0.027 0.000 2.139 438 Y HA -0.386 4.162 4.550 -0.003 0.000 0.282 438 Y C 2.464 178.407 175.900 0.072 0.000 1.179 438 Y CA 1.652 59.777 58.100 0.041 0.000 1.161 438 Y CB -0.370 38.094 38.460 0.007 0.000 0.970 438 Y HN 0.185 nan 8.280 nan 0.000 0.511 439 A N -0.054 122.857 122.820 0.153 0.000 1.849 439 A HA -0.275 4.042 4.320 -0.004 0.000 0.217 439 A C 2.429 180.144 177.584 0.217 0.000 1.202 439 A CA 3.016 55.121 52.037 0.112 0.000 0.629 439 A CB -1.758 17.323 19.000 0.136 0.000 0.834 439 A HN 0.681 nan 8.150 nan 0.000 0.447 440 V N -2.214 117.793 119.914 0.154 0.000 2.427 440 V HA -0.137 3.981 4.120 -0.004 0.000 0.248 440 V C 2.240 178.361 176.094 0.045 0.000 1.051 440 V CA 3.065 65.431 62.300 0.109 0.000 1.048 440 V CB -1.304 30.557 31.823 0.064 0.000 0.666 440 V HN 0.533 nan 8.190 nan 0.000 0.456 441 T N 0.590 115.149 114.554 0.009 0.000 2.962 441 T HA -0.063 4.285 4.350 -0.004 0.000 0.270 441 T C 1.221 175.873 174.700 -0.081 0.000 1.088 441 T CA 1.784 63.863 62.100 -0.036 0.000 1.127 441 T CB -0.647 68.206 68.868 -0.026 0.000 0.883 441 T HN 0.649 nan 8.240 nan 0.000 0.493 442 N N 0.112 118.756 118.700 -0.094 0.000 2.279 442 N HA 0.335 5.073 4.740 -0.004 0.000 0.226 442 N C 1.040 176.486 175.510 -0.107 0.000 1.126 442 N CA 0.609 53.605 53.050 -0.090 0.000 0.846 442 N CB 0.339 38.749 38.487 -0.128 0.000 1.050 442 N HN 0.414 nan 8.380 nan 0.000 0.502 443 G N -0.254 108.508 108.800 -0.064 0.000 2.179 443 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.260 443 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.260 443 G C 0.657 175.448 174.900 -0.182 0.000 0.977 443 G CA -0.013 44.995 45.100 -0.154 0.000 0.641 443 G HN 0.406 nan 8.290 nan 0.000 0.533 444 F N 0.310 120.235 119.950 -0.041 0.000 2.722 444 F HA 0.236 4.761 4.527 -0.004 0.000 0.298 444 F C 2.617 178.361 175.800 -0.093 0.000 1.175 444 F CA 1.185 59.192 58.000 0.011 0.000 1.462 444 F CB -0.000 39.088 39.000 0.147 0.000 1.111 444 F HN 0.234 nan 8.300 nan 0.000 0.592 445 M N -1.415 118.175 119.600 -0.016 0.000 2.367 445 M HA 0.077 4.555 4.480 -0.004 0.000 0.256 445 M C 0.840 177.008 176.300 -0.220 0.000 1.091 445 M CA 0.402 55.567 55.300 -0.225 0.000 1.049 445 M CB -0.276 32.267 32.600 -0.095 0.000 1.406 445 M HN -0.045 nan 8.290 nan 0.000 0.498 446 D N 2.029 122.334 120.400 -0.160 0.000 2.144 446 D HA -0.158 4.479 4.640 -0.004 0.000 0.199 446 D C 1.516 177.726 176.300 -0.150 0.000 0.984 446 D CA 1.500 55.414 54.000 -0.142 0.000 0.834 446 D CB -0.249 40.474 40.800 -0.128 0.000 0.955 446 D HN 0.497 nan 8.370 nan 0.000 0.465 447 D N -0.063 120.233 120.400 -0.173 0.000 2.317 447 D HA -0.095 4.543 4.640 -0.004 0.000 0.211 447 D C 0.815 177.001 176.300 -0.191 0.000 0.966 447 D CA -0.112 53.793 54.000 -0.159 0.000 0.876 447 D CB 0.091 40.803 40.800 -0.147 0.000 0.927 447 D HN 0.108 nan 8.370 nan 0.000 0.519 448 I N 1.838 122.246 120.570 -0.271 0.000 2.662 448 I HA 0.210 4.378 4.170 -0.004 0.000 0.291 448 I C -1.683 174.304 176.117 -0.215 0.000 1.046 448 I CA -2.608 58.498 61.300 -0.323 0.000 1.361 448 I CB 0.940 38.566 38.000 -0.624 0.000 1.429 448 I HN -0.207 nan 8.210 nan 0.000 0.558 449 P HA 0.047 nan 4.420 nan 0.000 0.302 449 P C 0.560 177.804 177.300 -0.093 0.000 1.301 449 P CA 0.076 63.113 63.100 -0.106 0.000 0.770 449 P CB 0.410 32.062 31.700 -0.080 0.000 1.458 450 V N -1.788 118.090 119.914 -0.059 0.000 3.250 450 V HA -0.001 4.116 4.120 -0.004 0.000 0.240 450 V C 1.823 177.902 176.094 -0.026 0.000 1.275 450 V CA 0.749 63.022 62.300 -0.045 0.000 1.206 450 V CB -1.169 30.634 31.823 -0.032 0.000 0.976 450 V HN 0.481 nan 8.190 nan 0.000 0.467 451 E N 0.711 120.899 120.200 -0.020 0.000 2.515 451 E HA -0.155 4.193 4.350 -0.004 0.000 0.201 451 E C 0.644 177.243 176.600 -0.001 0.000 1.071 451 E CA 1.222 57.617 56.400 -0.008 0.000 0.880 451 E CB -0.106 29.590 29.700 -0.007 0.000 0.828 451 E HN 0.456 nan 8.360 nan 0.000 0.540 452 D N -0.046 120.347 120.400 -0.011 0.000 2.433 452 D HA 0.080 4.718 4.640 -0.004 0.000 0.211 452 D C 1.464 177.787 176.300 0.038 0.000 1.114 452 D CA -0.050 53.953 54.000 0.004 0.000 0.837 452 D CB 0.858 41.639 40.800 -0.032 0.000 0.984 452 D HN 0.052 nan 8.370 nan 0.000 0.505 453 V N 1.141 121.068 119.914 0.022 0.000 2.307 453 V HA -0.190 3.928 4.120 -0.004 0.000 0.245 453 V C 2.489 178.661 176.094 0.129 0.000 1.045 453 V CA 1.326 63.665 62.300 0.065 0.000 1.024 453 V CB -0.155 31.678 31.823 0.017 0.000 0.651 453 V HN 0.167 nan 8.190 nan 0.000 0.449 454 R N 0.929 121.474 120.500 0.076 0.000 2.096 454 R HA -0.219 4.119 4.340 -0.004 0.000 0.240 454 R C 2.380 178.732 176.300 0.086 0.000 1.139 454 R CA 2.159 58.299 56.100 0.066 0.000 0.952 454 R CB -0.778 29.543 30.300 0.036 0.000 0.854 454 R HN 0.680 nan 8.270 nan 0.000 0.436 455 R N -0.559 120.002 120.500 0.102 0.000 2.090 455 R HA -0.035 4.303 4.340 -0.004 0.000 0.228 455 R C 2.223 178.614 176.300 0.152 0.000 1.110 455 R CA 1.185 57.348 56.100 0.105 0.000 0.973 455 R CB -0.984 29.372 30.300 0.094 0.000 0.869 455 R HN 0.100 nan 8.270 nan 0.000 0.440 456 F N 2.627 122.610 119.950 0.055 0.000 2.250 456 F HA -0.166 4.359 4.527 -0.003 0.000 0.301 456 F C 2.319 178.184 175.800 0.107 0.000 1.077 456 F CA 1.799 59.866 58.000 0.113 0.000 1.348 456 F CB -0.008 39.031 39.000 0.064 0.000 1.040 456 F HN 0.190 nan 8.300 nan 0.000 0.509 457 E N 0.204 120.468 120.200 0.108 0.000 2.042 457 E HA -0.240 4.108 4.350 -0.004 0.000 0.189 457 E C 2.208 178.758 176.600 -0.084 0.000 0.974 457 E CA 1.031 57.422 56.400 -0.015 0.000 0.806 457 E CB -0.436 29.296 29.700 0.053 0.000 0.769 457 E HN 0.622 nan 8.360 nan 0.000 0.451 458 E N 0.378 120.564 120.200 -0.022 0.000 2.160 458 E HA -0.230 4.118 4.350 -0.004 0.000 0.195 458 E C 1.636 178.203 176.600 -0.054 0.000 0.991 458 E CA 1.512 57.897 56.400 -0.025 0.000 0.810 458 E CB 0.092 29.799 29.700 0.011 0.000 0.742 458 E HN 0.339 nan 8.360 nan 0.000 0.466 459 E N 0.056 120.218 120.200 -0.064 0.000 2.340 459 E HA 0.007 4.355 4.350 -0.004 0.000 0.194 459 E C 2.074 178.469 176.600 -0.341 0.000 0.996 459 E CA -0.095 56.276 56.400 -0.049 0.000 0.869 459 E CB 0.163 29.936 29.700 0.121 0.000 0.835 459 E HN 0.314 nan 8.360 nan 0.000 0.493 460 L N 0.905 121.721 121.223 -0.677 0.000 2.056 460 L HA -0.140 4.197 4.340 -0.004 0.000 0.207 460 L C 2.113 178.667 176.870 -0.526 0.000 1.078 460 L CA 1.089 55.174 54.840 -1.260 0.000 0.749 460 L CB -0.032 41.423 42.059 -1.006 0.000 0.901 460 L HN 0.209 nan 8.230 nan 0.000 0.433 461 L N -0.594 120.456 121.223 -0.288 0.000 2.027 461 L HA -0.190 4.148 4.340 -0.004 0.000 0.206 461 L C 2.780 179.588 176.870 -0.102 0.000 1.074 461 L CA 1.453 56.202 54.840 -0.152 0.000 0.745 461 L CB -0.683 41.313 42.059 -0.105 0.000 0.898 461 L HN 0.342 nan 8.230 nan 0.000 0.433 462 S N 0.008 115.663 115.700 -0.076 0.000 2.419 462 S HA -0.257 4.211 4.470 -0.004 0.000 0.235 462 S C 1.824 176.422 174.600 -0.002 0.000 1.019 462 S CA 1.327 59.510 58.200 -0.029 0.000 0.982 462 S CB -0.914 62.287 63.200 0.002 0.000 0.789 462 S HN 0.443 nan 8.310 nan 0.000 0.490 463 F N 2.652 122.492 119.950 -0.183 0.000 2.163 463 F HA 0.052 4.576 4.527 -0.004 0.000 0.297 463 F C 2.225 177.950 175.800 -0.125 0.000 1.094 463 F CA 1.161 59.071 58.000 -0.149 0.000 1.290 463 F CB -0.346 38.485 39.000 -0.283 0.000 1.017 463 F HN 0.045 nan 8.300 nan 0.000 0.483 464 M N 0.472 119.886 119.600 -0.311 0.000 2.099 464 M HA -0.097 4.381 4.480 -0.004 0.000 0.262 464 M C 2.211 178.362 176.300 -0.248 0.000 1.067 464 M CA 1.484 56.574 55.300 -0.350 0.000 1.124 464 M CB -1.358 31.138 32.600 -0.172 0.000 1.353 464 M HN 0.158 nan 8.290 nan 0.000 0.410 465 R N 0.379 120.783 120.500 -0.159 0.000 2.139 465 R HA -0.092 4.245 4.340 -0.004 0.000 0.243 465 R C 2.100 178.329 176.300 -0.119 0.000 1.145 465 R CA 1.547 57.579 56.100 -0.114 0.000 0.976 465 R CB -0.436 29.818 30.300 -0.077 0.000 0.866 465 R HN 0.441 nan 8.270 nan 0.000 0.449 466 A N -0.071 122.660 122.820 -0.147 0.000 2.140 466 A HA 0.091 4.409 4.320 -0.004 0.000 0.209 466 A C 1.251 178.732 177.584 -0.172 0.000 1.181 466 A CA 0.205 52.166 52.037 -0.126 0.000 0.824 466 A CB 0.272 19.221 19.000 -0.085 0.000 0.879 466 A HN 0.154 nan 8.150 nan 0.000 0.480 467 N N -0.549 117.978 118.700 -0.288 0.000 2.984 467 N HA 0.065 4.803 4.740 -0.004 0.000 0.235 467 N C 0.122 175.463 175.510 -0.281 0.000 1.025 467 N CA 0.525 53.382 53.050 -0.323 0.000 1.173 467 N CB -0.350 37.808 38.487 -0.549 0.000 1.615 467 N HN -0.033 nan 8.380 nan 0.000 0.560 468 K N 2.230 122.411 120.400 -0.366 0.000 2.968 468 K HA 0.082 4.400 4.320 -0.004 0.000 0.249 468 K C 0.264 176.768 176.600 -0.160 0.000 1.062 468 K CA 0.051 56.198 56.287 -0.233 0.000 1.215 468 K CB -0.638 31.724 32.500 -0.229 0.000 1.097 468 K HN 0.237 nan 8.250 nan 0.000 0.462 469 D N -0.446 119.869 120.400 -0.141 0.000 2.221 469 D HA -0.138 4.499 4.640 -0.004 0.000 0.204 469 D C 1.016 177.278 176.300 -0.065 0.000 0.982 469 D CA 1.308 55.250 54.000 -0.097 0.000 0.857 469 D CB 0.389 41.139 40.800 -0.083 0.000 0.934 469 D HN 0.120 nan 8.370 nan 0.000 0.475 470 S N -0.244 115.417 115.700 -0.065 0.000 2.368 470 S HA -0.212 4.256 4.470 -0.004 0.000 0.226 470 S C 2.077 176.664 174.600 -0.021 0.000 1.044 470 S CA 1.015 59.191 58.200 -0.041 0.000 1.062 470 S CB -0.491 62.677 63.200 -0.054 0.000 0.931 470 S HN 0.347 nan 8.310 nan 0.000 0.440 471 L N 0.816 122.009 121.223 -0.051 0.000 2.046 471 L HA -0.092 4.245 4.340 -0.004 0.000 0.208 471 L C 2.429 179.304 176.870 0.007 0.000 1.077 471 L CA 1.027 55.842 54.840 -0.042 0.000 0.747 471 L CB -0.555 41.455 42.059 -0.082 0.000 0.896 471 L HN 0.277 nan 8.230 nan 0.000 0.432 472 L N -0.388 120.817 121.223 -0.029 0.000 1.994 472 L HA -0.255 4.082 4.340 -0.004 0.000 0.208 472 L C 2.232 179.094 176.870 -0.013 0.000 1.071 472 L CA 1.583 56.404 54.840 -0.031 0.000 0.745 472 L CB -0.483 41.543 42.059 -0.056 0.000 0.892 472 L HN 0.285 nan 8.230 nan 0.000 0.431 473 D N -1.088 119.307 120.400 -0.009 0.000 2.219 473 D HA -0.241 4.397 4.640 -0.004 0.000 0.205 473 D C 2.027 178.328 176.300 0.001 0.000 0.970 473 D CA 0.862 54.854 54.000 -0.013 0.000 0.851 473 D CB 0.103 40.894 40.800 -0.015 0.000 0.943 473 D HN 0.334 nan 8.370 nan 0.000 0.488 474 H N -0.392 118.645 119.070 -0.054 0.000 2.456 474 H HA 0.003 4.556 4.556 -0.004 0.000 0.296 474 H C 1.793 177.091 175.328 -0.050 0.000 1.079 474 H CA 1.490 57.508 56.048 -0.050 0.000 1.322 474 H CB -0.068 29.660 29.762 -0.056 0.000 1.388 474 H HN 0.229 nan 8.280 nan 0.000 0.538 475 I N -0.410 120.107 120.570 -0.088 0.000 2.716 475 I HA -0.075 4.092 4.170 -0.004 0.000 0.259 475 I C 2.126 178.170 176.117 -0.121 0.000 1.172 475 I CA 0.453 61.677 61.300 -0.126 0.000 1.478 475 I CB -0.166 37.807 38.000 -0.044 0.000 1.104 475 I HN 0.200 nan 8.210 nan 0.000 0.439 476 R N 0.535 120.981 120.500 -0.091 0.000 2.189 476 R HA -0.053 4.285 4.340 -0.004 0.000 0.223 476 R C 0.310 176.555 176.300 -0.092 0.000 1.092 476 R CA 0.650 56.704 56.100 -0.077 0.000 0.989 476 R CB -0.082 30.184 30.300 -0.057 0.000 0.876 476 R HN 0.246 nan 8.270 nan 0.000 0.457 477 Q N 0.158 119.880 119.800 -0.130 0.000 2.368 477 Q HA 0.085 4.423 4.340 -0.004 0.000 0.263 477 Q C -0.912 174.974 176.000 -0.189 0.000 1.009 477 Q CA -0.062 55.663 55.803 -0.131 0.000 0.818 477 Q CB 1.967 30.641 28.738 -0.107 0.000 1.239 477 Q HN 0.045 nan 8.270 nan 0.000 0.464 478 T N 1.946 116.422 114.554 -0.130 0.000 2.773 478 T HA -0.205 4.143 4.350 -0.004 0.000 0.474 478 T C 0.229 174.818 174.700 -0.184 0.000 0.782 478 T CA 0.703 62.728 62.100 -0.125 0.000 2.454 478 T CB -0.948 67.860 68.868 -0.099 0.000 1.629 478 T HN 0.766 nan 8.240 nan 0.000 0.500 479 G N 3.257 111.970 108.800 -0.145 0.000 2.519 479 G HA2 0.470 4.428 3.960 -0.004 0.000 0.306 479 G HA3 0.470 4.428 3.960 -0.004 0.000 0.306 479 G C 0.693 175.533 174.900 -0.100 0.000 0.965 479 G CA -0.055 44.952 45.100 -0.154 0.000 1.291 479 G HN 0.897 nan 8.290 nan 0.000 0.450 480 E N 2.765 122.904 120.200 -0.102 0.000 2.601 480 E HA 0.137 4.485 4.350 -0.004 0.000 0.219 480 E C 1.491 178.106 176.600 0.026 0.000 0.964 480 E CA -0.136 56.252 56.400 -0.020 0.000 1.050 480 E CB 0.291 29.991 29.700 0.000 0.000 1.068 480 E HN 0.589 nan 8.360 nan 0.000 0.496 481 L N -1.608 119.659 121.223 0.074 0.000 2.614 481 L HA -0.143 4.195 4.340 -0.004 0.000 0.448 481 L C -1.884 175.054 176.870 0.115 0.000 0.707 481 L CA 1.355 56.256 54.840 0.101 0.000 3.083 481 L CB -3.135 38.888 42.059 -0.060 0.000 0.738 481 L HN 0.030 nan 8.230 nan 0.000 0.734 482 P HA -0.160 nan 4.420 nan 0.000 0.237 482 P C 0.392 177.597 177.300 -0.157 0.000 1.370 482 P CA 1.749 64.835 63.100 -0.022 0.000 1.019 482 P CB -0.151 31.575 31.700 0.044 0.000 0.662 483 D N -3.131 117.172 120.400 -0.161 0.000 2.733 483 D HA -0.170 4.467 4.640 -0.004 0.000 0.232 483 D C -0.149 176.089 176.300 -0.103 0.000 1.161 483 D CA 1.222 55.130 54.000 -0.153 0.000 0.653 483 D CB -1.574 39.081 40.800 -0.242 0.000 1.052 483 D HN 0.309 nan 8.370 nan 0.000 0.424 484 T N -0.901 113.612 114.554 -0.069 0.000 2.795 484 T HA 0.184 4.532 4.350 -0.004 0.000 0.314 484 T C 1.213 175.932 174.700 0.033 0.000 1.069 484 T CA 1.283 63.370 62.100 -0.022 0.000 1.071 484 T CB 0.825 69.715 68.868 0.037 0.000 0.988 484 T HN 0.334 nan 8.240 nan 0.000 0.543 485 K N 0.368 120.825 120.400 0.095 0.000 4.018 485 K HA -0.171 4.147 4.320 -0.004 0.000 0.416 485 K C 1.463 178.107 176.600 0.074 0.000 0.464 485 K CA 2.272 58.621 56.287 0.104 0.000 1.816 485 K CB -1.628 30.918 32.500 0.078 0.000 0.928 485 K HN 0.853 nan 8.250 nan 0.000 0.497 486 E N 0.900 121.117 120.200 0.028 0.000 2.107 486 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 486 E C 1.897 178.502 176.600 0.008 0.000 0.982 486 E CA 0.984 57.391 56.400 0.011 0.000 0.809 486 E CB -0.075 29.607 29.700 -0.029 0.000 0.756 486 E HN 0.339 nan 8.360 nan 0.000 0.459 487 L N 1.582 122.794 121.223 -0.018 0.000 1.994 487 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 487 L C 1.449 178.330 176.870 0.018 0.000 1.071 487 L CA 2.246 57.057 54.840 -0.049 0.000 0.745 487 L CB -1.086 40.876 42.059 -0.162 0.000 0.892 487 L HN 0.040 nan 8.230 nan 0.000 0.431 488 D N 0.116 120.586 120.400 0.116 0.000 2.144 488 D HA -0.142 4.496 4.640 -0.004 0.000 0.199 488 D C 2.232 178.651 176.300 0.199 0.000 0.984 488 D CA 1.437 55.563 54.000 0.210 0.000 0.834 488 D CB -0.013 41.034 40.800 0.412 0.000 0.955 488 D HN 0.453 nan 8.370 nan 0.000 0.465 489 A N 0.963 123.874 122.820 0.152 0.000 1.855 489 A HA 0.022 4.340 4.320 -0.004 0.000 0.215 489 A C 2.303 179.975 177.584 0.147 0.000 1.191 489 A CA 1.917 54.039 52.037 0.142 0.000 0.613 489 A CB -1.048 18.014 19.000 0.103 0.000 0.829 489 A HN 0.226 nan 8.150 nan 0.000 0.442 490 A N -0.130 122.763 122.820 0.123 0.000 1.948 490 A HA -0.134 4.183 4.320 -0.004 0.000 0.220 490 A C 2.131 179.868 177.584 0.254 0.000 1.177 490 A CA 1.647 53.788 52.037 0.174 0.000 0.636 490 A CB -0.623 18.435 19.000 0.097 0.000 0.815 490 A HN 0.528 nan 8.150 nan 0.000 0.449 491 I N -1.254 119.394 120.570 0.130 0.000 2.133 491 I HA -0.209 3.959 4.170 -0.004 0.000 0.238 491 I C 2.508 178.740 176.117 0.191 0.000 1.074 491 I CA 1.768 63.118 61.300 0.084 0.000 1.342 491 I CB -0.400 37.443 38.000 -0.261 0.000 1.053 491 I HN 0.319 nan 8.210 nan 0.000 0.404 492 E N 0.844 121.180 120.200 0.226 0.000 2.267 492 E HA -0.213 4.135 4.350 -0.004 0.000 0.197 492 E C 1.746 178.449 176.600 0.171 0.000 0.998 492 E CA 0.886 57.432 56.400 0.243 0.000 0.830 492 E CB 0.060 29.913 29.700 0.254 0.000 0.751 492 E HN 0.265 nan 8.360 nan 0.000 0.491 493 E N -1.201 119.111 120.200 0.185 0.000 2.511 493 E HA -0.083 4.265 4.350 -0.004 0.000 0.196 493 E C 0.980 177.658 176.600 0.130 0.000 1.066 493 E CA 0.218 56.729 56.400 0.186 0.000 0.871 493 E CB 0.081 29.926 29.700 0.242 0.000 0.863 493 E HN 0.391 nan 8.360 nan 0.000 0.520 494 F N 0.030 119.854 119.950 -0.210 0.000 2.711 494 F HA 0.240 4.764 4.527 -0.004 0.000 0.296 494 F C 1.107 176.825 175.800 -0.138 0.000 1.096 494 F CA -0.176 57.502 58.000 -0.538 0.000 1.280 494 F CB 0.376 38.481 39.000 -1.491 0.000 1.060 494 F HN -0.311 nan 8.300 nan 0.000 0.608 495 K N 1.143 121.435 120.400 -0.180 0.000 2.863 495 K HA 0.035 4.353 4.320 -0.004 0.000 0.315 495 K C 0.613 177.112 176.600 -0.169 0.000 1.051 495 K CA 0.284 56.490 56.287 -0.134 0.000 1.028 495 K CB -0.071 32.552 32.500 0.205 0.000 1.129 495 K HN -0.036 nan 8.250 nan 0.000 0.459 496 K N -1.785 118.577 120.400 -0.063 0.000 3.547 496 K HA -0.219 4.098 4.320 -0.004 0.000 0.309 496 K C 1.029 177.524 176.600 -0.175 0.000 1.324 496 K CA 1.390 57.651 56.287 -0.044 0.000 0.988 496 K CB -2.037 30.515 32.500 0.085 0.000 1.261 496 K HN 0.985 nan 8.250 nan 0.000 0.444 497 G N 1.180 109.732 108.800 -0.415 0.000 5.359 497 G HA2 -0.489 3.468 3.960 -0.004 0.000 0.333 497 G HA3 -0.489 3.468 3.960 -0.004 0.000 0.333 497 G C 0.790 175.085 174.900 -1.007 0.000 1.365 497 G CA 2.159 46.924 45.100 -0.558 0.000 1.008 497 G HN 1.079 nan 8.290 nan 0.000 0.816 498 F N -1.823 118.071 119.950 -0.094 0.000 2.987 498 F HA -0.187 4.338 4.527 -0.003 0.000 0.309 498 F C 0.633 176.402 175.800 -0.052 0.000 0.724 498 F CA 2.203 60.157 58.000 -0.076 0.000 1.079 498 F CB -2.116 36.830 39.000 -0.090 0.000 1.432 498 F HN 1.708 nan 8.300 nan 0.000 0.351 499 T N -0.068 114.457 114.554 -0.048 0.000 4.487 499 T HA 0.469 4.817 4.350 -0.004 0.000 0.232 499 T C -2.187 172.490 174.700 -0.038 0.000 0.941 499 T CA -0.177 61.933 62.100 0.017 0.000 1.315 499 T CB -0.110 68.822 68.868 0.107 0.000 0.851 499 T HN 0.260 nan 8.240 nan 0.000 0.559 500 P HA 0.000 nan 4.420 nan 0.000 0.216 500 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 500 P CB 0.000 31.640 31.700 -0.099 0.000 0.726