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 1dku_1_A DATA FIRST_RESID 8 DATA SEQUENCE NLKIFSLNSN PELAKEIADI VGVQLGKCSV TRFSDGEVQI NIEESIRGCD DATA SEQUENCE CYIIQSTSDP VNEHIMELLI MVDALKRASA KTINIVIPYY GYARQDRKAR DATA SEQUENCE SREPITAKLF ANLLETAGAT RVIALDLHAP QIQGFFDIPI DHLMGVPILG DATA SEQUENCE EYFEGKNLED IVIVSPDHGG VTRARKLADR LKAPIAIIDK RXXXXXXXXX DATA SEQUENCE MNIVGNIEGK TAILIDDIID TAGTITLAAN ALVENGAKEV YACCTHPVLS DATA SEQUENCE GPAVERINNS TIKELVVTNS IKLXXXXKIE RFKQLSVGPL LAEAIIRVHE DATA SEQUENCE QQSVSYLF 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.544 175.510 0.057 0.000 1.280 8 N CA 0.000 53.101 53.050 0.084 0.000 0.885 8 N CB 0.000 38.578 38.487 0.152 0.000 1.341 9 L N 2.281 123.473 121.223 -0.052 0.000 2.264 9 L HA 0.580 4.920 4.340 0.000 0.000 0.289 9 L C -0.879 175.924 176.870 -0.111 0.000 1.044 9 L CA 0.080 54.807 54.840 -0.187 0.000 0.807 9 L CB 0.574 42.355 42.059 -0.463 0.000 1.192 9 L HN -0.124 nan 8.230 nan 0.000 0.425 10 K N 6.895 127.264 120.400 -0.052 0.000 2.397 10 K HA 0.540 4.860 4.320 0.000 0.000 0.253 10 K C -1.236 175.247 176.600 -0.195 0.000 0.932 10 K CA -0.411 55.769 56.287 -0.177 0.000 0.795 10 K CB 2.410 34.806 32.500 -0.173 0.000 1.159 10 K HN 0.597 nan 8.250 nan 0.000 0.424 11 I N 3.075 123.437 120.570 -0.346 0.000 2.406 11 I HA 0.409 4.579 4.170 0.000 0.000 0.290 11 I C -0.781 175.091 176.117 -0.408 0.000 0.999 11 I CA -0.847 60.333 61.300 -0.200 0.000 1.124 11 I CB 0.892 38.822 38.000 -0.115 0.000 1.289 11 I HN 0.350 nan 8.210 nan 0.000 0.441 12 F N 3.433 123.420 119.950 0.060 0.000 2.522 12 F HA 0.490 5.017 4.527 0.000 0.000 0.324 12 F C 0.449 176.271 175.800 0.038 0.000 1.077 12 F CA -0.666 57.358 58.000 0.040 0.000 0.944 12 F CB 2.082 41.103 39.000 0.035 0.000 1.175 12 F HN 0.269 nan 8.300 nan 0.000 0.468 13 S N 3.168 118.994 115.700 0.210 0.000 2.472 13 S HA 0.772 5.242 4.470 0.000 0.000 0.303 13 S C -0.468 174.203 174.600 0.119 0.000 1.099 13 S CA -0.534 57.741 58.200 0.125 0.000 1.077 13 S CB 0.592 63.834 63.200 0.071 0.000 1.031 13 S HN 0.605 nan 8.310 nan 0.000 0.487 14 L N 3.002 124.275 121.223 0.082 0.000 2.970 14 L HA 0.509 4.849 4.340 0.000 0.000 0.214 14 L C 1.286 178.182 176.870 0.043 0.000 1.317 14 L CA -1.004 53.876 54.840 0.067 0.000 1.187 14 L CB 0.133 42.231 42.059 0.065 0.000 2.155 14 L HN 0.604 nan 8.230 nan 0.000 0.554 15 N N -0.283 118.450 118.700 0.055 0.000 2.424 15 N HA -0.076 4.664 4.740 0.000 0.000 0.178 15 N C 1.720 177.215 175.510 -0.025 0.000 1.060 15 N CA 0.997 54.083 53.050 0.060 0.000 0.901 15 N CB 0.042 38.617 38.487 0.147 0.000 0.979 15 N HN 0.532 nan 8.380 nan 0.000 0.451 16 S N 0.497 116.029 115.700 -0.280 0.000 2.356 16 S HA -0.065 4.405 4.470 0.000 0.000 0.223 16 S C 0.971 175.464 174.600 -0.179 0.000 1.032 16 S CA 0.866 58.758 58.200 -0.513 0.000 1.005 16 S CB -0.040 62.703 63.200 -0.761 0.000 0.867 16 S HN 0.132 nan 8.310 nan 0.000 0.449 17 N N 1.181 119.822 118.700 -0.099 0.000 2.726 17 N HA 0.396 5.137 4.740 0.000 0.000 0.253 17 N C -2.721 172.782 175.510 -0.012 0.000 1.530 17 N CA -1.844 51.182 53.050 -0.039 0.000 0.772 17 N CB 1.238 39.710 38.487 -0.025 0.000 1.220 17 N HN 0.014 nan 8.380 nan 0.000 0.508 18 P HA -0.099 nan 4.420 nan 0.000 0.216 18 P C 0.848 178.151 177.300 0.005 0.000 1.153 18 P CA 1.300 64.404 63.100 0.007 0.000 0.858 18 P CB 0.671 32.377 31.700 0.011 0.000 0.789 19 E N -0.741 119.461 120.200 0.003 0.000 2.038 19 E HA -0.189 4.161 4.350 0.000 0.000 0.195 19 E C 1.877 178.477 176.600 0.001 0.000 1.000 19 E CA 0.987 57.388 56.400 0.002 0.000 0.803 19 E CB -1.085 28.616 29.700 0.002 0.000 0.750 19 E HN 0.072 nan 8.360 nan 0.000 0.448 20 L N 0.635 121.860 121.223 0.003 0.000 2.079 20 L HA -0.155 4.185 4.340 0.000 0.000 0.210 20 L C 2.054 178.927 176.870 0.005 0.000 1.081 20 L CA 2.140 56.984 54.840 0.006 0.000 0.752 20 L CB -0.815 41.253 42.059 0.014 0.000 0.896 20 L HN 0.127 nan 8.230 nan 0.000 0.433 21 A N -0.430 122.395 122.820 0.009 0.000 1.877 21 A HA -0.270 4.050 4.320 0.000 0.000 0.216 21 A C 2.390 179.972 177.584 -0.005 0.000 1.186 21 A CA 1.997 54.040 52.037 0.010 0.000 0.620 21 A CB -0.638 18.374 19.000 0.020 0.000 0.822 21 A HN 0.476 nan 8.150 nan 0.000 0.443 22 K N 0.246 120.643 120.400 -0.006 0.000 2.097 22 K HA -0.162 4.158 4.320 0.000 0.000 0.206 22 K C 1.959 178.548 176.600 -0.018 0.000 1.049 22 K CA 1.875 58.154 56.287 -0.014 0.000 0.933 22 K CB -0.253 32.242 32.500 -0.009 0.000 0.717 22 K HN 0.602 nan 8.250 nan 0.000 0.442 23 E N 0.228 120.420 120.200 -0.014 0.000 2.051 23 E HA -0.194 4.156 4.350 0.000 0.000 0.192 23 E C 1.937 178.523 176.600 -0.023 0.000 0.991 23 E CA 1.606 57.996 56.400 -0.017 0.000 0.799 23 E CB -0.131 29.561 29.700 -0.013 0.000 0.748 23 E HN 0.407 nan 8.360 nan 0.000 0.449 24 I N 0.925 121.482 120.570 -0.022 0.000 2.179 24 I HA -0.274 3.896 4.170 0.000 0.000 0.242 24 I C 2.588 178.676 176.117 -0.048 0.000 1.088 24 I CA 1.118 62.399 61.300 -0.032 0.000 1.357 24 I CB -0.333 37.652 38.000 -0.024 0.000 1.051 24 I HN 0.199 nan 8.210 nan 0.000 0.409 25 A N 0.243 123.034 122.820 -0.049 0.000 1.933 25 A HA -0.229 4.091 4.320 0.000 0.000 0.218 25 A C 1.915 179.465 177.584 -0.056 0.000 1.175 25 A CA 1.970 53.968 52.037 -0.064 0.000 0.628 25 A CB -0.530 18.431 19.000 -0.065 0.000 0.814 25 A HN 0.341 nan 8.150 nan 0.000 0.444 26 D N 0.073 120.447 120.400 -0.042 0.000 2.117 26 D HA -0.103 4.538 4.640 0.000 0.000 0.197 26 D C 1.845 178.123 176.300 -0.037 0.000 0.987 26 D CA 1.113 55.092 54.000 -0.036 0.000 0.829 26 D CB -0.316 40.467 40.800 -0.028 0.000 0.961 26 D HN 0.523 nan 8.370 nan 0.000 0.460 27 I N 0.365 120.913 120.570 -0.037 0.000 2.179 27 I HA -0.215 3.955 4.170 0.000 0.000 0.242 27 I C 2.293 178.384 176.117 -0.044 0.000 1.088 27 I CA 0.655 61.933 61.300 -0.036 0.000 1.357 27 I CB -0.116 37.864 38.000 -0.034 0.000 1.051 27 I HN -0.110 nan 8.210 nan 0.000 0.409 28 V N 0.687 120.566 119.914 -0.059 0.000 2.626 28 V HA -0.048 4.072 4.120 0.000 0.000 0.252 28 V C 1.469 177.525 176.094 -0.064 0.000 1.067 28 V CA 1.331 63.587 62.300 -0.073 0.000 1.081 28 V CB -1.085 30.669 31.823 -0.114 0.000 0.686 28 V HN 0.761 nan 8.190 nan 0.000 0.468 29 G N 0.806 109.572 108.800 -0.057 0.000 2.255 29 G HA2 -0.105 3.855 3.960 0.000 0.000 0.239 29 G HA3 -0.105 3.855 3.960 0.000 0.000 0.239 29 G C -0.152 174.714 174.900 -0.057 0.000 1.083 29 G CA 0.217 45.288 45.100 -0.049 0.000 0.826 29 G HN 1.217 nan 8.290 nan 0.000 0.493 30 V N -2.987 116.885 119.914 -0.069 0.000 3.130 30 V HA 0.959 5.079 4.120 0.000 0.000 0.310 30 V C -0.229 175.818 176.094 -0.077 0.000 1.158 30 V CA -0.787 61.466 62.300 -0.079 0.000 1.029 30 V CB 1.925 33.682 31.823 -0.109 0.000 1.057 30 V HN 1.075 nan 8.190 nan 0.000 0.436 31 Q N 1.969 121.723 119.800 -0.078 0.000 2.241 31 Q HA 0.676 5.016 4.340 0.000 0.000 0.254 31 Q C -0.625 175.311 176.000 -0.106 0.000 0.917 31 Q CA -0.571 55.190 55.803 -0.071 0.000 0.919 31 Q CB 1.514 30.221 28.738 -0.052 0.000 1.237 31 Q HN 0.773 nan 8.270 nan 0.000 0.434 32 L N 2.571 123.736 121.223 -0.097 0.000 2.543 32 L HA 0.156 4.496 4.340 0.000 0.000 0.285 32 L C 1.037 177.804 176.870 -0.173 0.000 1.236 32 L CA 0.483 55.243 54.840 -0.135 0.000 0.871 32 L CB 0.087 42.108 42.059 -0.063 0.000 1.121 32 L HN 1.005 nan 8.230 nan 0.000 0.501 33 G N 2.920 111.491 108.800 -0.383 0.000 2.554 33 G HA2 0.020 3.980 3.960 0.000 0.000 0.238 33 G HA3 0.020 3.980 3.960 0.000 0.000 0.238 33 G C -0.115 174.804 174.900 0.033 0.000 1.259 33 G CA -0.547 44.306 45.100 -0.412 0.000 0.843 33 G HN 0.513 nan 8.290 nan 0.000 0.582 34 K N 0.719 121.202 120.400 0.138 0.000 2.292 34 K HA 0.316 4.636 4.320 0.000 0.000 0.290 34 K C -0.103 176.631 176.600 0.222 0.000 1.083 34 K CA 0.003 56.385 56.287 0.158 0.000 0.918 34 K CB 0.053 32.609 32.500 0.092 0.000 1.089 34 K HN 0.688 nan 8.250 nan 0.000 0.473 35 C N 0.129 119.539 119.300 0.183 0.000 3.284 35 C HA 0.631 5.091 4.460 0.000 0.000 0.338 35 C C -0.767 174.262 174.990 0.065 0.000 1.237 35 C CA -1.055 58.026 59.018 0.105 0.000 1.276 35 C CB 1.308 29.088 27.740 0.067 0.000 1.601 35 C HN 0.708 nan 8.230 nan 0.000 0.494 36 S N 1.120 116.830 115.700 0.017 0.000 2.521 36 S HA 0.811 5.281 4.470 0.000 0.000 0.295 36 S C -1.145 173.440 174.600 -0.024 0.000 1.098 36 S CA -0.573 57.628 58.200 0.002 0.000 0.999 36 S CB 1.431 64.623 63.200 -0.012 0.000 1.034 36 S HN 1.417 nan 8.310 nan 0.000 0.483 37 V N 3.360 123.264 119.914 -0.017 0.000 2.350 37 V HA 0.690 4.810 4.120 0.000 0.000 0.285 37 V C 0.458 176.529 176.094 -0.039 0.000 1.014 37 V CA -0.158 62.125 62.300 -0.027 0.000 0.831 37 V CB 0.655 32.481 31.823 0.004 0.000 1.000 37 V HN 1.188 nan 8.190 nan 0.000 0.433 38 T N 2.805 117.306 114.554 -0.088 0.000 2.773 38 T HA 0.825 5.175 4.350 0.000 0.000 0.278 38 T C -0.509 174.108 174.700 -0.138 0.000 1.011 38 T CA -1.030 61.007 62.100 -0.105 0.000 1.014 38 T CB 2.232 71.017 68.868 -0.139 0.000 1.293 38 T HN 0.310 nan 8.240 nan 0.000 0.554 39 R N -0.548 119.875 120.500 -0.128 0.000 2.589 39 R HA 0.734 5.074 4.340 0.000 0.000 0.293 39 R C -1.012 175.207 176.300 -0.134 0.000 0.963 39 R CA -1.168 54.880 56.100 -0.087 0.000 0.905 39 R CB 0.434 30.724 30.300 -0.017 0.000 1.144 39 R HN 0.586 nan 8.270 nan 0.000 0.459 40 F N -0.245 119.706 119.950 0.002 0.000 2.399 40 F HA 0.086 4.614 4.527 0.000 0.000 0.313 40 F C 2.081 177.881 175.800 0.000 0.000 1.202 40 F CA 0.494 58.494 58.000 0.001 0.000 1.192 40 F CB 0.858 39.858 39.000 0.000 0.000 1.256 40 F HN 0.566 nan 8.300 nan 0.000 0.558 41 S N 0.338 116.174 115.700 0.227 0.000 2.407 41 S HA -0.232 4.238 4.470 0.000 0.000 0.235 41 S C 1.530 176.185 174.600 0.092 0.000 1.036 41 S CA 1.973 60.243 58.200 0.117 0.000 1.013 41 S CB -0.590 62.666 63.200 0.094 0.000 0.820 41 S HN 0.731 nan 8.310 nan 0.000 0.476 42 D N -1.016 119.450 120.400 0.109 0.000 2.340 42 D HA 0.230 4.871 4.640 0.000 0.000 0.220 42 D C 1.338 177.677 176.300 0.065 0.000 1.039 42 D CA 0.934 54.974 54.000 0.066 0.000 0.866 42 D CB -0.533 40.289 40.800 0.036 0.000 0.913 42 D HN 0.570 nan 8.370 nan 0.000 0.523 43 G N -0.029 108.824 108.800 0.088 0.000 2.201 43 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 43 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 43 G C -0.097 174.851 174.900 0.081 0.000 0.994 43 G CA -0.178 44.960 45.100 0.064 0.000 0.644 43 G HN 0.428 nan 8.290 nan 0.000 0.508 44 E N 0.456 120.738 120.200 0.136 0.000 2.331 44 E HA 0.470 4.820 4.350 0.000 0.000 0.272 44 E C 0.375 177.100 176.600 0.209 0.000 1.036 44 E CA -0.633 55.863 56.400 0.161 0.000 0.864 44 E CB 2.187 31.985 29.700 0.163 0.000 1.035 44 E HN 0.089 nan 8.360 nan 0.000 0.408 45 V N 2.799 122.797 119.914 0.140 0.000 2.637 45 V HA -0.030 4.090 4.120 0.000 0.000 0.296 45 V C 0.233 176.398 176.094 0.119 0.000 1.046 45 V CA 0.337 62.690 62.300 0.088 0.000 1.066 45 V CB 0.857 32.713 31.823 0.055 0.000 0.968 45 V HN 0.653 nan 8.190 nan 0.000 0.483 46 Q N 4.866 124.630 119.800 -0.060 0.000 2.340 46 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 46 Q C -1.521 174.413 176.000 -0.109 0.000 1.031 46 Q CA -0.655 55.046 55.803 -0.170 0.000 0.804 46 Q CB 1.850 30.084 28.738 -0.840 0.000 1.286 46 Q HN 0.741 nan 8.270 nan 0.000 0.448 47 I N 3.839 124.384 120.570 -0.041 0.000 2.439 47 I HA 0.293 4.463 4.170 0.000 0.000 0.285 47 I C -1.075 175.017 176.117 -0.042 0.000 1.021 47 I CA -0.782 60.491 61.300 -0.046 0.000 1.091 47 I CB 1.822 39.802 38.000 -0.034 0.000 1.242 47 I HN 0.604 nan 8.210 nan 0.000 0.439 48 N N 7.858 126.529 118.700 -0.049 0.000 2.446 48 N HA 0.475 5.215 4.740 0.000 0.000 0.265 48 N C -1.081 174.413 175.510 -0.026 0.000 0.975 48 N CA -0.328 52.703 53.050 -0.031 0.000 0.928 48 N CB 1.122 39.593 38.487 -0.027 0.000 1.160 48 N HN 0.427 nan 8.380 nan 0.000 0.495 49 I N 3.460 124.011 120.570 -0.031 0.000 2.291 49 I HA 0.148 4.318 4.170 0.000 0.000 0.290 49 I C 1.193 177.323 176.117 0.023 0.000 1.050 49 I CA -0.359 60.926 61.300 -0.024 0.000 1.245 49 I CB 1.128 39.078 38.000 -0.084 0.000 1.405 49 I HN 0.537 nan 8.210 nan 0.000 0.478 50 E N 5.582 125.814 120.200 0.054 0.000 2.418 50 E HA -0.088 4.262 4.350 0.000 0.000 0.197 50 E C 0.002 176.637 176.600 0.057 0.000 1.026 50 E CA 0.531 56.962 56.400 0.050 0.000 0.862 50 E CB 0.076 29.806 29.700 0.050 0.000 0.799 50 E HN 0.728 nan 8.360 nan 0.000 0.518 51 E N 0.585 120.835 120.200 0.083 0.000 2.336 51 E HA 0.439 4.789 4.350 0.000 0.000 0.267 51 E C -0.921 175.725 176.600 0.078 0.000 0.906 51 E CA -0.860 55.587 56.400 0.077 0.000 0.781 51 E CB 1.532 31.285 29.700 0.088 0.000 1.261 51 E HN -0.209 nan 8.360 nan 0.000 0.436 52 S N 0.756 116.493 115.700 0.061 0.000 2.528 52 S HA 0.211 4.681 4.470 0.000 0.000 0.277 52 S C 0.378 175.022 174.600 0.074 0.000 1.297 52 S CA -0.580 57.653 58.200 0.054 0.000 1.052 52 S CB -0.071 63.153 63.200 0.040 0.000 0.917 52 S HN 0.535 nan 8.310 nan 0.000 0.492 53 I N 2.216 122.833 120.570 0.078 0.000 3.833 53 I HA 0.441 4.611 4.170 0.000 0.000 0.328 53 I C 0.399 176.558 176.117 0.070 0.000 1.554 53 I CA -0.534 60.826 61.300 0.100 0.000 1.116 53 I CB 0.079 38.172 38.000 0.157 0.000 1.182 53 I HN 0.360 nan 8.210 nan 0.000 0.459 54 R N 2.198 122.728 120.500 0.051 0.000 2.502 54 R HA 0.314 4.654 4.340 0.000 0.000 0.292 54 R C 1.344 177.670 176.300 0.044 0.000 0.998 54 R CA 0.967 57.091 56.100 0.040 0.000 1.056 54 R CB 0.084 30.402 30.300 0.031 0.000 0.939 54 R HN 0.667 nan 8.270 nan 0.000 0.411 55 G N 1.853 110.678 108.800 0.041 0.000 2.184 55 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 55 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 55 G C 0.253 175.189 174.900 0.061 0.000 0.975 55 G CA 0.213 45.340 45.100 0.045 0.000 0.642 55 G HN 0.637 nan 8.290 nan 0.000 0.536 56 C N 0.996 120.338 119.300 0.071 0.000 2.382 56 C HA 0.601 5.061 4.460 0.000 0.000 0.363 56 C C 0.277 175.322 174.990 0.091 0.000 1.213 56 C CA -1.035 58.036 59.018 0.089 0.000 2.363 56 C CB 1.204 29.001 27.740 0.095 0.000 2.397 56 C HN 0.455 nan 8.230 nan 0.000 0.573 57 D N 1.149 121.619 120.400 0.117 0.000 2.359 57 D HA 0.275 4.915 4.640 0.000 0.000 0.230 57 D C -0.649 175.688 176.300 0.061 0.000 1.118 57 D CA 0.175 54.231 54.000 0.094 0.000 0.844 57 D CB 1.023 41.978 40.800 0.258 0.000 1.059 57 D HN 0.517 nan 8.370 nan 0.000 0.493 58 C N 3.034 122.321 119.300 -0.022 0.000 2.341 58 C HA 0.439 4.899 4.460 0.000 0.000 0.338 58 C C -0.295 174.610 174.990 -0.143 0.000 1.257 58 C CA -0.768 58.298 59.018 0.080 0.000 1.883 58 C CB -0.483 27.381 27.740 0.207 0.000 2.334 58 C HN 0.482 nan 8.230 nan 0.000 0.524 59 Y N 2.136 122.511 120.300 0.125 0.000 2.376 59 Y HA 0.664 5.214 4.550 0.000 0.000 0.340 59 Y C 0.240 176.233 175.900 0.155 0.000 0.965 59 Y CA -0.619 57.538 58.100 0.096 0.000 1.078 59 Y CB 0.873 39.352 38.460 0.031 0.000 1.193 59 Y HN 0.476 nan 8.280 nan 0.000 0.452 60 I N 4.904 125.608 120.570 0.223 0.000 2.404 60 I HA 0.419 4.589 4.170 0.000 0.000 0.293 60 I C -0.700 175.519 176.117 0.171 0.000 0.992 60 I CA -0.661 60.767 61.300 0.213 0.000 1.149 60 I CB 1.596 39.682 38.000 0.144 0.000 1.315 60 I HN 0.444 nan 8.210 nan 0.000 0.446 61 I N 5.874 126.534 120.570 0.149 0.000 2.330 61 I HA 0.382 4.552 4.170 0.000 0.000 0.289 61 I C -0.464 175.700 176.117 0.078 0.000 1.001 61 I CA -0.294 61.072 61.300 0.109 0.000 1.193 61 I CB 1.323 39.374 38.000 0.086 0.000 1.345 61 I HN 0.538 nan 8.210 nan 0.000 0.461 62 Q N 4.516 124.359 119.800 0.070 0.000 2.281 62 Q HA 0.394 4.734 4.340 0.000 0.000 0.263 62 Q C -1.570 174.446 176.000 0.026 0.000 0.989 62 Q CA -0.310 55.509 55.803 0.026 0.000 0.852 62 Q CB 2.129 30.893 28.738 0.045 0.000 1.337 62 Q HN 0.599 nan 8.270 nan 0.000 0.418 63 S N 1.551 117.239 115.700 -0.020 0.000 2.525 63 S HA 0.423 4.893 4.470 0.000 0.000 0.278 63 S C -0.279 174.312 174.600 -0.015 0.000 1.234 63 S CA -0.259 57.961 58.200 0.033 0.000 1.058 63 S CB 0.912 64.156 63.200 0.073 0.000 0.983 63 S HN 0.619 nan 8.310 nan 0.000 0.495 64 T N 0.339 114.888 114.554 -0.008 0.000 3.540 64 T HA 0.351 4.701 4.350 0.000 0.000 0.269 64 T C 0.458 175.224 174.700 0.110 0.000 1.481 64 T CA -0.774 61.309 62.100 -0.029 0.000 1.224 64 T CB -0.642 68.055 68.868 -0.284 0.000 1.192 64 T HN 0.448 nan 8.240 nan 0.000 0.756 65 S N 0.352 116.195 115.700 0.239 0.000 2.738 65 S HA 0.459 4.929 4.470 0.000 0.000 0.284 65 S C -0.192 174.558 174.600 0.250 0.000 1.146 65 S CA -0.960 57.391 58.200 0.251 0.000 0.997 65 S CB 0.663 63.927 63.200 0.107 0.000 1.081 65 S HN 0.493 nan 8.310 nan 0.000 0.553 66 D N 2.233 122.700 120.400 0.112 0.000 2.531 66 D HA 0.170 4.810 4.640 0.000 0.000 0.239 66 D C -2.035 174.311 176.300 0.076 0.000 1.144 66 D CA -0.643 53.389 54.000 0.052 0.000 0.869 66 D CB 0.326 41.125 40.800 -0.001 0.000 1.160 66 D HN 0.316 nan 8.370 nan 0.000 0.484 67 P HA 0.006 nan 4.420 nan 0.000 0.287 67 P C 0.802 178.008 177.300 -0.156 0.000 1.307 67 P CA -0.480 62.538 63.100 -0.138 0.000 0.777 67 P CB 1.739 33.337 31.700 -0.170 0.000 0.883 68 V N 4.474 124.351 119.914 -0.062 0.000 2.324 68 V HA -0.284 3.836 4.120 0.000 0.000 0.250 68 V C 1.731 177.820 176.094 -0.010 0.000 1.060 68 V CA 2.183 64.458 62.300 -0.042 0.000 1.042 68 V CB -0.817 30.901 31.823 -0.176 0.000 0.650 68 V HN 0.413 nan 8.190 nan 0.000 0.450 69 N N -0.063 118.641 118.700 0.007 0.000 2.309 69 N HA -0.102 4.638 4.740 0.000 0.000 0.182 69 N C 1.738 177.249 175.510 0.001 0.000 1.018 69 N CA 1.416 54.496 53.050 0.050 0.000 0.876 69 N CB -0.281 38.244 38.487 0.062 0.000 0.972 69 N HN 0.628 nan 8.380 nan 0.000 0.434 70 E N 0.308 120.457 120.200 -0.085 0.000 2.076 70 E HA -0.066 4.284 4.350 0.000 0.000 0.190 70 E C 1.611 178.173 176.600 -0.063 0.000 0.979 70 E CA 0.687 57.020 56.400 -0.111 0.000 0.807 70 E CB -0.391 29.176 29.700 -0.222 0.000 0.761 70 E HN 0.609 nan 8.360 nan 0.000 0.454 71 H N 0.428 119.507 119.070 0.015 0.000 2.423 71 H HA 0.035 4.591 4.556 0.000 0.000 0.297 71 H C 2.219 177.563 175.328 0.026 0.000 1.075 71 H CA 0.711 56.769 56.048 0.016 0.000 1.342 71 H CB 0.134 29.898 29.762 0.005 0.000 1.395 71 H HN 0.052 nan 8.280 nan 0.000 0.530 72 I N 0.044 120.689 120.570 0.125 0.000 2.202 72 I HA -0.254 3.916 4.170 0.000 0.000 0.242 72 I C 1.956 178.159 176.117 0.143 0.000 1.091 72 I CA 0.789 62.163 61.300 0.123 0.000 1.368 72 I CB -0.025 38.025 38.000 0.084 0.000 1.058 72 I HN 0.319 nan 8.210 nan 0.000 0.410 73 M N 0.440 120.099 119.600 0.098 0.000 2.132 73 M HA -0.187 4.293 4.480 0.000 0.000 0.263 73 M C 2.259 178.604 176.300 0.076 0.000 1.065 73 M CA 1.740 57.087 55.300 0.079 0.000 1.122 73 M CB -1.200 31.432 32.600 0.053 0.000 1.365 73 M HN 0.360 nan 8.290 nan 0.000 0.411 74 E N 0.038 120.287 120.200 0.082 0.000 2.204 74 E HA -0.188 4.162 4.350 0.000 0.000 0.194 74 E C 2.032 178.677 176.600 0.075 0.000 0.989 74 E CA 0.914 57.358 56.400 0.074 0.000 0.824 74 E CB -0.645 29.104 29.700 0.082 0.000 0.756 74 E HN 0.338 nan 8.360 nan 0.000 0.477 75 L N 1.215 122.501 121.223 0.104 0.000 2.027 75 L HA -0.071 4.269 4.340 0.000 0.000 0.206 75 L C 2.207 179.125 176.870 0.079 0.000 1.074 75 L CA 1.540 56.441 54.840 0.102 0.000 0.745 75 L CB -0.360 41.792 42.059 0.155 0.000 0.898 75 L HN 0.180 nan 8.230 nan 0.000 0.433 76 L N -0.837 120.440 121.223 0.090 0.000 2.046 76 L HA -0.226 4.114 4.340 0.000 0.000 0.208 76 L C 2.554 179.441 176.870 0.029 0.000 1.077 76 L CA 1.480 56.354 54.840 0.056 0.000 0.747 76 L CB -0.547 41.549 42.059 0.062 0.000 0.896 76 L HN 0.295 nan 8.230 nan 0.000 0.432 77 I N -0.823 119.766 120.570 0.032 0.000 2.315 77 I HA -0.303 3.868 4.170 0.000 0.000 0.248 77 I C 2.586 178.701 176.117 -0.004 0.000 1.117 77 I CA 1.089 62.400 61.300 0.018 0.000 1.404 77 I CB -0.120 37.897 38.000 0.029 0.000 1.071 77 I HN 0.304 nan 8.210 nan 0.000 0.419 78 M N 0.771 120.365 119.600 -0.009 0.000 2.086 78 M HA -0.135 4.345 4.480 0.000 0.000 0.261 78 M C 2.161 178.426 176.300 -0.059 0.000 1.067 78 M CA 1.884 57.153 55.300 -0.052 0.000 1.116 78 M CB -0.363 32.205 32.600 -0.054 0.000 1.348 78 M HN -0.031 nan 8.290 nan 0.000 0.407 79 V N 0.754 120.652 119.914 -0.027 0.000 2.282 79 V HA -0.337 3.783 4.120 0.000 0.000 0.249 79 V C 2.095 178.170 176.094 -0.031 0.000 1.057 79 V CA 2.479 64.763 62.300 -0.027 0.000 1.032 79 V CB -1.185 30.633 31.823 -0.009 0.000 0.645 79 V HN 0.612 nan 8.190 nan 0.000 0.447 80 D N -0.166 120.221 120.400 -0.022 0.000 2.123 80 D HA -0.159 4.481 4.640 0.000 0.000 0.196 80 D C 2.097 178.380 176.300 -0.027 0.000 0.992 80 D CA 1.466 55.454 54.000 -0.020 0.000 0.833 80 D CB -0.168 40.626 40.800 -0.010 0.000 0.954 80 D HN 0.405 nan 8.370 nan 0.000 0.455 81 A N 0.094 122.890 122.820 -0.040 0.000 1.877 81 A HA -0.111 4.209 4.320 0.000 0.000 0.216 81 A C 2.377 179.924 177.584 -0.062 0.000 1.186 81 A CA 1.163 53.169 52.037 -0.051 0.000 0.620 81 A CB -0.870 18.086 19.000 -0.073 0.000 0.822 81 A HN 0.365 nan 8.150 nan 0.000 0.443 82 L N -0.709 120.465 121.223 -0.082 0.000 2.046 82 L HA -0.202 4.138 4.340 0.000 0.000 0.208 82 L C 2.662 179.510 176.870 -0.036 0.000 1.077 82 L CA 1.934 56.729 54.840 -0.074 0.000 0.747 82 L CB -0.503 41.504 42.059 -0.087 0.000 0.896 82 L HN 0.472 nan 8.230 nan 0.000 0.432 83 K N 0.677 121.059 120.400 -0.030 0.000 2.032 83 K HA -0.180 4.140 4.320 0.000 0.000 0.209 83 K C 2.189 178.781 176.600 -0.013 0.000 1.048 83 K CA 1.474 57.750 56.287 -0.018 0.000 0.927 83 K CB 0.031 32.521 32.500 -0.017 0.000 0.712 83 K HN 0.230 nan 8.250 nan 0.000 0.441 84 R N -0.555 119.935 120.500 -0.015 0.000 2.276 84 R HA 0.038 4.378 4.340 0.000 0.000 0.203 84 R C 1.591 177.887 176.300 -0.008 0.000 1.017 84 R CA 0.628 56.722 56.100 -0.010 0.000 1.010 84 R CB 0.163 30.457 30.300 -0.009 0.000 0.900 84 R HN 0.148 nan 8.270 nan 0.000 0.469 85 A N 0.317 123.130 122.820 -0.012 0.000 2.345 85 A HA 0.144 4.464 4.320 0.000 0.000 0.225 85 A C 0.509 178.095 177.584 0.003 0.000 1.243 85 A CA -0.060 51.973 52.037 -0.006 0.000 0.875 85 A CB 0.270 19.261 19.000 -0.015 0.000 0.929 85 A HN 0.129 nan 8.150 nan 0.000 0.502 86 S N -1.842 113.859 115.700 0.003 0.000 3.695 86 S HA -0.146 4.324 4.470 0.000 0.000 0.310 86 S C 0.589 175.199 174.600 0.016 0.000 1.166 86 S CA 0.273 58.478 58.200 0.009 0.000 0.882 86 S CB -2.334 60.874 63.200 0.013 0.000 0.949 86 S HN 1.798 nan 8.310 nan 0.000 0.540 87 A N 0.708 123.537 122.820 0.014 0.000 2.520 87 A HA 0.348 4.668 4.320 0.000 0.000 0.235 87 A C 1.233 178.829 177.584 0.019 0.000 1.065 87 A CA 0.949 53.001 52.037 0.025 0.000 0.764 87 A CB 0.203 19.213 19.000 0.017 0.000 1.002 87 A HN 0.489 nan 8.150 nan 0.000 0.502 88 K N -0.182 120.235 120.400 0.029 0.000 2.044 88 K HA -0.020 4.300 4.320 0.000 0.000 0.204 88 K C 0.601 177.207 176.600 0.010 0.000 1.049 88 K CA 1.660 57.962 56.287 0.025 0.000 0.945 88 K CB -0.006 32.519 32.500 0.042 0.000 0.724 88 K HN 0.938 nan 8.250 nan 0.000 0.440 89 T N -2.039 112.513 114.554 -0.003 0.000 2.896 89 T HA 0.563 4.913 4.350 0.000 0.000 0.297 89 T C -0.428 174.227 174.700 -0.075 0.000 1.108 89 T CA -0.957 61.121 62.100 -0.037 0.000 1.004 89 T CB 1.783 70.623 68.868 -0.046 0.000 1.159 89 T HN 0.011 nan 8.240 nan 0.000 0.499 90 I N 2.527 123.043 120.570 -0.090 0.000 2.493 90 I HA 0.329 4.499 4.170 0.000 0.000 0.279 90 I C -0.791 175.245 176.117 -0.135 0.000 1.045 90 I CA -0.923 60.320 61.300 -0.096 0.000 1.106 90 I CB 1.319 39.291 38.000 -0.047 0.000 1.216 90 I HN 0.581 nan 8.210 nan 0.000 0.459 91 N N 7.558 126.101 118.700 -0.262 0.000 2.425 91 N HA 0.449 5.189 4.740 0.000 0.000 0.268 91 N C -0.647 174.819 175.510 -0.072 0.000 0.991 91 N CA -0.537 52.364 53.050 -0.248 0.000 0.931 91 N CB 2.477 40.585 38.487 -0.632 0.000 1.130 91 N HN 0.366 nan 8.380 nan 0.000 0.493 92 I N 2.191 122.764 120.570 0.006 0.000 2.315 92 I HA 0.242 4.413 4.170 0.000 0.000 0.291 92 I C 0.184 176.368 176.117 0.110 0.000 1.006 92 I CA -0.780 60.562 61.300 0.070 0.000 1.265 92 I CB 0.835 38.876 38.000 0.067 0.000 1.387 92 I HN 0.051 nan 8.210 nan 0.000 0.475 93 V N 7.773 127.774 119.914 0.145 0.000 2.333 93 V HA 0.395 4.515 4.120 0.000 0.000 0.274 93 V C 0.342 176.518 176.094 0.136 0.000 1.028 93 V CA -0.372 62.016 62.300 0.148 0.000 0.851 93 V CB 1.305 33.221 31.823 0.155 0.000 1.000 93 V HN 0.452 nan 8.190 nan 0.000 0.456 94 I N 7.267 127.927 120.570 0.148 0.000 2.388 94 I HA 0.287 4.457 4.170 0.000 0.000 0.281 94 I C -1.769 174.452 176.117 0.174 0.000 1.046 94 I CA -1.752 59.644 61.300 0.161 0.000 1.187 94 I CB 1.909 40.039 38.000 0.217 0.000 1.351 94 I HN 0.403 nan 8.210 nan 0.000 0.472 95 P HA -0.133 nan 4.420 nan 0.000 0.219 95 P C -0.483 176.992 177.300 0.292 0.000 1.150 95 P CA 1.221 64.447 63.100 0.210 0.000 0.814 95 P CB 0.122 31.923 31.700 0.169 0.000 0.787 96 Y N -1.009 119.325 120.300 0.056 0.000 2.354 96 Y HA 0.446 4.996 4.550 0.000 0.000 0.330 96 Y C -1.531 174.358 175.900 -0.018 0.000 1.011 96 Y CA -1.942 56.094 58.100 -0.106 0.000 1.099 96 Y CB 0.787 39.162 38.460 -0.142 0.000 1.179 96 Y HN -0.238 nan 8.280 nan 0.000 0.442 97 Y N 6.309 126.150 120.300 -0.765 0.000 2.594 97 Y HA 0.561 5.111 4.550 0.000 0.000 0.342 97 Y C 0.629 176.006 175.900 -0.872 0.000 1.010 97 Y CA -0.668 57.092 58.100 -0.566 0.000 1.270 97 Y CB 0.358 38.688 38.460 -0.216 0.000 1.125 97 Y HN 0.858 nan 8.280 nan 0.000 0.513 98 G N 3.114 111.473 108.800 -0.736 0.000 2.630 98 G HA2 0.030 3.990 3.960 0.000 0.000 0.236 98 G HA3 0.030 3.990 3.960 0.000 0.000 0.236 98 G C -0.607 174.153 174.900 -0.234 0.000 1.248 98 G CA 0.112 44.886 45.100 -0.544 0.000 0.844 98 G HN 0.898 nan 8.290 nan 0.000 0.588 99 Y N -1.349 118.877 120.300 -0.123 0.000 4.881 99 Y HA -0.316 4.234 4.550 0.000 0.000 0.241 99 Y C 2.302 178.258 175.900 0.092 0.000 0.985 99 Y CA 0.820 58.909 58.100 -0.019 0.000 1.976 99 Y CB -1.672 36.763 38.460 -0.042 0.000 1.528 99 Y HN 0.752 nan 8.280 nan 0.000 0.581 100 A N -0.148 122.793 122.820 0.200 0.000 2.172 100 A HA -0.111 4.209 4.320 0.000 0.000 0.216 100 A C 2.190 179.820 177.584 0.077 0.000 1.154 100 A CA 1.525 53.664 52.037 0.169 0.000 0.701 100 A CB -0.377 18.655 19.000 0.053 0.000 0.789 100 A HN 0.565 nan 8.150 nan 0.000 0.465 101 R N -1.309 119.157 120.500 -0.057 0.000 2.240 101 R HA 0.008 4.348 4.340 0.000 0.000 0.203 101 R C 0.733 177.053 176.300 0.032 0.000 1.011 101 R CA 0.633 56.602 56.100 -0.217 0.000 1.007 101 R CB 0.073 30.199 30.300 -0.290 0.000 0.911 101 R HN 0.428 nan 8.270 nan 0.000 0.468 102 Q N 1.477 121.355 119.800 0.129 0.000 2.963 102 Q HA -0.003 4.337 4.340 0.000 0.000 0.262 102 Q C -0.712 175.415 176.000 0.212 0.000 1.318 102 Q CA -0.044 55.853 55.803 0.157 0.000 1.089 102 Q CB 0.351 29.192 28.738 0.172 0.000 1.424 102 Q HN 0.175 nan 8.270 nan 0.000 0.560 103 D N 0.710 121.248 120.400 0.230 0.000 2.363 103 D HA 0.126 4.766 4.640 0.000 0.000 0.214 103 D C -0.327 176.152 176.300 0.298 0.000 1.093 103 D CA -0.156 54.040 54.000 0.326 0.000 0.837 103 D CB 0.313 41.264 40.800 0.251 0.000 0.948 103 D HN 0.344 nan 8.370 nan 0.000 0.507 104 R N -1.658 118.953 120.500 0.185 0.000 2.832 104 R HA 0.376 4.716 4.340 0.000 0.000 0.283 104 R C -1.616 174.733 176.300 0.082 0.000 0.998 104 R CA -0.821 55.355 56.100 0.128 0.000 0.843 104 R CB -0.018 30.359 30.300 0.129 0.000 1.332 104 R HN -0.220 nan 8.270 nan 0.000 0.490 105 K N 0.605 121.039 120.400 0.057 0.000 2.231 105 K HA 0.497 4.817 4.320 0.000 0.000 0.275 105 K C 0.148 176.776 176.600 0.046 0.000 1.105 105 K CA 0.244 56.556 56.287 0.041 0.000 0.931 105 K CB 1.347 33.861 32.500 0.024 0.000 1.296 105 K HN 0.656 nan 8.250 nan 0.000 0.446 106 A N 4.237 127.088 122.820 0.052 0.000 2.123 106 A HA -0.034 4.286 4.320 0.000 0.000 0.214 106 A C 0.632 178.239 177.584 0.039 0.000 1.152 106 A CA 0.675 52.742 52.037 0.051 0.000 0.728 106 A CB -0.109 18.927 19.000 0.061 0.000 0.814 106 A HN 0.792 nan 8.150 nan 0.000 0.464 107 R N -1.627 118.893 120.500 0.033 0.000 2.716 107 R HA 0.481 4.821 4.340 0.000 0.000 0.271 107 R C -0.316 175.996 176.300 0.021 0.000 1.028 107 R CA 0.003 56.118 56.100 0.026 0.000 0.883 107 R CB 0.337 30.652 30.300 0.026 0.000 1.250 107 R HN 0.149 nan 8.270 nan 0.000 0.465 108 S N 0.723 116.432 115.700 0.016 0.000 2.558 108 S HA 0.062 4.532 4.470 0.000 0.000 0.287 108 S C 0.214 174.819 174.600 0.009 0.000 1.321 108 S CA 0.381 58.588 58.200 0.011 0.000 1.048 108 S CB 0.203 63.408 63.200 0.009 0.000 0.844 108 S HN 0.831 nan 8.310 nan 0.000 0.512 109 R N -0.122 120.381 120.500 0.005 0.000 3.641 109 R HA -0.155 4.185 4.340 0.000 0.000 0.286 109 R C -0.370 175.931 176.300 0.002 0.000 1.153 109 R CA 1.326 57.426 56.100 0.001 0.000 0.775 109 R CB -2.085 28.215 30.300 0.001 0.000 1.215 109 R HN 0.849 nan 8.270 nan 0.000 0.474 110 E N 0.832 121.036 120.200 0.006 0.000 2.248 110 E HA 0.326 4.676 4.350 0.000 0.000 0.272 110 E C -1.934 174.666 176.600 -0.000 0.000 1.008 110 E CA -1.958 54.448 56.400 0.010 0.000 0.856 110 E CB 1.141 30.855 29.700 0.023 0.000 1.120 110 E HN -0.018 nan 8.360 nan 0.000 0.397 111 P HA 0.277 nan 4.420 nan 0.000 0.281 111 P C -0.506 176.786 177.300 -0.013 0.000 1.264 111 P CA -0.258 62.828 63.100 -0.024 0.000 0.824 111 P CB 0.972 32.647 31.700 -0.041 0.000 1.092 112 I N 1.396 121.944 120.570 -0.037 0.000 2.523 112 I HA 0.077 4.248 4.170 0.000 0.000 0.281 112 I C 1.255 177.356 176.117 -0.027 0.000 1.126 112 I CA -0.186 61.102 61.300 -0.019 0.000 1.187 112 I CB 0.123 38.076 38.000 -0.078 0.000 1.478 112 I HN 0.246 nan 8.210 nan 0.000 0.522 113 T N 2.074 116.625 114.554 -0.005 0.000 2.759 113 T HA -0.236 4.114 4.350 0.000 0.000 0.269 113 T C 2.154 176.901 174.700 0.079 0.000 1.042 113 T CA 1.754 63.812 62.100 -0.069 0.000 1.140 113 T CB 0.079 68.799 68.868 -0.246 0.000 0.864 113 T HN 0.686 nan 8.240 nan 0.000 0.455 114 A N 1.536 124.513 122.820 0.262 0.000 1.978 114 A HA -0.128 4.192 4.320 0.000 0.000 0.220 114 A C 2.224 180.088 177.584 0.467 0.000 1.170 114 A CA 1.997 54.347 52.037 0.521 0.000 0.636 114 A CB -0.470 18.885 19.000 0.592 0.000 0.810 114 A HN 0.392 nan 8.150 nan 0.000 0.448 115 K N -0.344 120.115 120.400 0.099 0.000 2.062 115 K HA -0.008 4.312 4.320 0.000 0.000 0.205 115 K C 1.727 178.227 176.600 -0.167 0.000 1.051 115 K CA 1.266 57.383 56.287 -0.283 0.000 0.941 115 K CB -0.572 31.475 32.500 -0.754 0.000 0.719 115 K HN 0.304 nan 8.250 nan 0.000 0.440 116 L N 0.354 121.516 121.223 -0.101 0.000 2.046 116 L HA -0.041 4.299 4.340 0.000 0.000 0.208 116 L C 2.045 178.886 176.870 -0.048 0.000 1.077 116 L CA 1.699 56.482 54.840 -0.095 0.000 0.747 116 L CB -0.844 41.159 42.059 -0.094 0.000 0.896 116 L HN 0.287 nan 8.230 nan 0.000 0.432 117 F N 0.634 120.519 119.950 -0.108 0.000 2.095 117 F HA -0.204 4.323 4.527 0.000 0.000 0.298 117 F C 2.303 178.056 175.800 -0.079 0.000 1.104 117 F CA 1.550 59.495 58.000 -0.090 0.000 1.232 117 F CB -0.986 37.957 39.000 -0.095 0.000 0.987 117 F HN 0.173 nan 8.300 nan 0.000 0.475 118 A N 0.664 123.296 122.820 -0.313 0.000 1.883 118 A HA -0.252 4.068 4.320 0.000 0.000 0.217 118 A C 2.127 179.409 177.584 -0.502 0.000 1.186 118 A CA 2.011 53.626 52.037 -0.704 0.000 0.624 118 A CB -1.073 17.337 19.000 -0.984 0.000 0.822 118 A HN 0.526 nan 8.150 nan 0.000 0.444 119 N N 0.219 118.721 118.700 -0.330 0.000 2.149 119 N HA -0.104 4.636 4.740 0.000 0.000 0.188 119 N C 1.663 177.062 175.510 -0.186 0.000 1.019 119 N CA 1.383 54.299 53.050 -0.223 0.000 0.857 119 N CB -0.514 37.870 38.487 -0.171 0.000 0.997 119 N HN 0.537 nan 8.380 nan 0.000 0.426 120 L N -0.041 121.061 121.223 -0.201 0.000 2.027 120 L HA -0.125 4.215 4.340 0.000 0.000 0.206 120 L C 2.199 178.963 176.870 -0.177 0.000 1.074 120 L CA 0.668 55.416 54.840 -0.154 0.000 0.745 120 L CB -0.495 41.502 42.059 -0.102 0.000 0.898 120 L HN 0.130 nan 8.230 nan 0.000 0.433 121 L N 0.226 121.262 121.223 -0.311 0.000 2.042 121 L HA -0.213 4.127 4.340 0.000 0.000 0.210 121 L C 2.480 179.299 176.870 -0.085 0.000 1.076 121 L CA 1.794 56.497 54.840 -0.230 0.000 0.749 121 L CB -0.533 41.327 42.059 -0.331 0.000 0.893 121 L HN 0.236 nan 8.230 nan 0.000 0.432 122 E N -1.788 118.370 120.200 -0.070 0.000 2.107 122 E HA -0.162 4.188 4.350 0.000 0.000 0.191 122 E C 1.939 178.519 176.600 -0.033 0.000 0.982 122 E CA 1.489 57.878 56.400 -0.019 0.000 0.809 122 E CB -0.144 29.548 29.700 -0.013 0.000 0.756 122 E HN 0.486 nan 8.360 nan 0.000 0.459 123 T N 0.954 115.474 114.554 -0.056 0.000 2.777 123 T HA -0.112 4.238 4.350 0.000 0.000 0.266 123 T C 2.002 176.682 174.700 -0.034 0.000 1.040 123 T CA 1.158 63.231 62.100 -0.044 0.000 1.141 123 T CB -0.154 68.683 68.868 -0.053 0.000 0.868 123 T HN 0.229 nan 8.240 nan 0.000 0.444 124 A N 0.422 123.219 122.820 -0.039 0.000 2.019 124 A HA 0.335 4.655 4.320 0.000 0.000 0.219 124 A C 1.978 179.550 177.584 -0.020 0.000 1.164 124 A CA 1.650 53.671 52.037 -0.026 0.000 0.644 124 A CB -0.623 18.362 19.000 -0.025 0.000 0.805 124 A HN 0.796 nan 8.150 nan 0.000 0.449 125 G N -3.101 105.687 108.800 -0.019 0.000 2.200 125 G HA2 0.304 4.265 3.960 0.000 0.000 0.145 125 G HA3 0.304 4.265 3.960 0.000 0.000 0.145 125 G C 0.246 175.141 174.900 -0.009 0.000 1.021 125 G CA 0.046 45.138 45.100 -0.013 0.000 0.720 125 G HN 1.368 nan 8.290 nan 0.000 0.494 126 A N 0.111 122.928 122.820 -0.004 0.000 2.498 126 A HA 0.632 4.952 4.320 0.000 0.000 0.239 126 A C 1.440 179.028 177.584 0.006 0.000 1.068 126 A CA 1.590 53.628 52.037 0.001 0.000 0.766 126 A CB 0.396 19.406 19.000 0.017 0.000 1.003 126 A HN 0.579 nan 8.150 nan 0.000 0.497 127 T N 1.252 115.799 114.554 -0.012 0.000 2.983 127 T HA 0.179 4.529 4.350 0.000 0.000 0.250 127 T C 0.802 175.498 174.700 -0.007 0.000 1.037 127 T CA 1.315 63.408 62.100 -0.011 0.000 1.142 127 T CB -0.101 68.746 68.868 -0.034 0.000 0.876 127 T HN 0.936 nan 8.240 nan 0.000 0.455 128 R N -0.573 119.912 120.500 -0.026 0.000 2.728 128 R HA 0.691 5.031 4.340 0.000 0.000 0.274 128 R C -2.359 173.905 176.300 -0.061 0.000 1.030 128 R CA -0.877 55.202 56.100 -0.035 0.000 0.876 128 R CB 1.150 31.445 30.300 -0.009 0.000 1.259 128 R HN -0.044 nan 8.270 nan 0.000 0.468 129 V N 1.648 121.491 119.914 -0.118 0.000 2.876 129 V HA 0.558 4.678 4.120 0.000 0.000 0.312 129 V C -0.497 175.570 176.094 -0.046 0.000 1.085 129 V CA -0.818 61.409 62.300 -0.123 0.000 0.945 129 V CB 2.096 33.706 31.823 -0.355 0.000 1.017 129 V HN 0.617 nan 8.190 nan 0.000 0.428 130 I N 3.147 123.739 120.570 0.037 0.000 2.411 130 I HA 0.749 4.919 4.170 0.000 0.000 0.284 130 I C 0.108 176.290 176.117 0.109 0.000 1.012 130 I CA -0.356 60.998 61.300 0.090 0.000 1.119 130 I CB 1.667 39.745 38.000 0.129 0.000 1.261 130 I HN 0.743 nan 8.210 nan 0.000 0.448 131 A N 6.400 129.295 122.820 0.127 0.000 2.384 131 A HA 0.908 5.228 4.320 0.000 0.000 0.312 131 A C -1.471 176.273 177.584 0.266 0.000 1.113 131 A CA -0.556 51.585 52.037 0.172 0.000 0.779 131 A CB 1.936 20.988 19.000 0.088 0.000 1.307 131 A HN 0.581 nan 8.150 nan 0.000 0.436 132 L N 0.541 121.936 121.223 0.287 0.000 2.381 132 L HA 0.590 4.930 4.340 0.000 0.000 0.274 132 L C -0.902 176.214 176.870 0.411 0.000 0.988 132 L CA 0.122 55.147 54.840 0.308 0.000 0.824 132 L CB 1.278 43.490 42.059 0.255 0.000 1.263 132 L HN 0.771 nan 8.230 nan 0.000 0.410 133 D N 3.956 124.574 120.400 0.364 0.000 2.802 133 D HA -0.225 4.415 4.640 0.000 0.000 0.229 133 D C -0.280 176.317 176.300 0.495 0.000 1.203 133 D CA 1.051 55.288 54.000 0.394 0.000 0.712 133 D CB -0.613 40.317 40.800 0.216 0.000 0.973 133 D HN 0.451 nan 8.370 nan 0.000 0.407 134 L N 0.557 122.052 121.223 0.454 0.000 2.456 134 L HA 0.010 4.351 4.340 0.000 0.000 0.272 134 L C 2.226 179.176 176.870 0.133 0.000 1.189 134 L CA -0.330 54.553 54.840 0.072 0.000 0.846 134 L CB 0.519 42.374 42.059 -0.340 0.000 1.111 134 L HN 0.277 nan 8.230 nan 0.000 0.475 135 H N 2.721 121.802 119.070 0.018 0.000 2.390 135 H HA -0.067 4.489 4.556 0.000 0.000 0.298 135 H C 0.324 175.665 175.328 0.022 0.000 1.106 135 H CA 1.452 57.532 56.048 0.055 0.000 1.297 135 H CB 0.341 30.130 29.762 0.045 0.000 1.375 135 H HN 0.647 nan 8.280 nan 0.000 0.509 136 A N 0.003 122.769 122.820 -0.089 0.000 2.359 136 A HA 0.355 4.675 4.320 0.000 0.000 0.303 136 A C -1.897 175.591 177.584 -0.160 0.000 1.066 136 A CA -1.195 50.749 52.037 -0.155 0.000 0.730 136 A CB 1.297 20.226 19.000 -0.119 0.000 1.211 136 A HN 0.229 nan 8.150 nan 0.000 0.439 137 P HA -0.162 nan 4.420 nan 0.000 0.222 137 P C 0.698 177.901 177.300 -0.163 0.000 1.147 137 P CA 1.129 64.195 63.100 -0.056 0.000 0.790 137 P CB 0.348 32.092 31.700 0.074 0.000 0.780 138 Q N -0.307 119.380 119.800 -0.188 0.000 2.439 138 Q HA -0.016 4.324 4.340 0.000 0.000 0.211 138 Q C 2.110 177.818 176.000 -0.487 0.000 0.978 138 Q CA 0.822 56.488 55.803 -0.228 0.000 0.897 138 Q CB -0.950 27.692 28.738 -0.161 0.000 0.956 138 Q HN 0.337 nan 8.270 nan 0.000 0.483 139 I N 0.158 120.344 120.570 -0.640 0.000 2.756 139 I HA -0.272 3.898 4.170 0.000 0.000 0.262 139 I C 2.302 178.194 176.117 -0.375 0.000 1.225 139 I CA 0.859 61.606 61.300 -0.921 0.000 1.472 139 I CB -0.177 37.392 38.000 -0.719 0.000 1.094 139 I HN 0.357 nan 8.210 nan 0.000 0.454 140 Q N 1.053 120.701 119.800 -0.254 0.000 2.224 140 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 140 Q C 2.018 178.068 176.000 0.083 0.000 0.970 140 Q CA 1.470 57.232 55.803 -0.069 0.000 0.865 140 Q CB -0.083 28.593 28.738 -0.104 0.000 0.922 140 Q HN 0.527 nan 8.270 nan 0.000 0.445 141 G N -0.869 107.948 108.800 0.028 0.000 2.985 141 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 141 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 141 G C 0.610 175.685 174.900 0.292 0.000 1.165 141 G CA -0.258 44.922 45.100 0.133 0.000 0.776 141 G HN 0.270 nan 8.290 nan 0.000 0.541 142 F N 0.216 120.204 119.950 0.064 0.000 2.661 142 F HA 0.404 4.931 4.527 0.000 0.000 0.298 142 F C 0.545 176.233 175.800 -0.188 0.000 1.137 142 F CA -1.200 56.757 58.000 -0.072 0.000 1.454 142 F CB -0.386 38.535 39.000 -0.131 0.000 1.103 142 F HN -0.059 nan 8.300 nan 0.000 0.577 143 F N -0.132 119.924 119.950 0.177 0.000 2.432 143 F HA 0.299 4.826 4.527 0.000 0.000 0.329 143 F C 1.253 177.090 175.800 0.061 0.000 1.076 143 F CA -0.645 57.412 58.000 0.094 0.000 1.018 143 F CB 0.843 39.886 39.000 0.071 0.000 1.201 143 F HN -0.287 nan 8.300 nan 0.000 0.489 144 D N 1.147 121.677 120.400 0.217 0.000 2.469 144 D HA 0.157 4.797 4.640 0.000 0.000 0.213 144 D C 0.260 176.635 176.300 0.125 0.000 1.135 144 D CA 0.404 54.483 54.000 0.131 0.000 0.834 144 D CB 0.468 41.310 40.800 0.070 0.000 1.009 144 D HN 0.341 nan 8.370 nan 0.000 0.507 145 I N -1.432 119.243 120.570 0.175 0.000 2.664 145 I HA 0.507 4.677 4.170 0.000 0.000 0.308 145 I C -2.487 173.680 176.117 0.083 0.000 0.984 145 I CA -2.375 58.993 61.300 0.114 0.000 1.213 145 I CB 0.640 38.710 38.000 0.117 0.000 1.379 145 I HN -0.400 nan 8.210 nan 0.000 0.501 146 P HA 0.302 nan 4.420 nan 0.000 0.268 146 P C -0.823 176.454 177.300 -0.039 0.000 1.205 146 P CA 0.132 63.240 63.100 0.015 0.000 0.771 146 P CB 0.610 32.322 31.700 0.020 0.000 0.858 147 I N 1.272 121.814 120.570 -0.046 0.000 2.610 147 I HA 0.348 4.518 4.170 0.000 0.000 0.289 147 I C -1.588 174.520 176.117 -0.016 0.000 1.163 147 I CA -0.650 60.585 61.300 -0.108 0.000 1.044 147 I CB 1.892 39.719 38.000 -0.289 0.000 1.251 147 I HN 0.074 nan 8.210 nan 0.000 0.424 148 D N 5.804 126.223 120.400 0.033 0.000 2.193 148 D HA 0.262 4.902 4.640 0.000 0.000 0.244 148 D C -1.096 175.323 176.300 0.199 0.000 1.064 148 D CA 0.078 54.151 54.000 0.122 0.000 0.845 148 D CB 1.378 42.265 40.800 0.146 0.000 1.148 148 D HN 0.470 nan 8.370 nan 0.000 0.464 149 H N 3.154 122.302 119.070 0.129 0.000 2.673 149 H HA 0.349 4.905 4.556 0.000 0.000 0.293 149 H C -0.611 174.895 175.328 0.297 0.000 1.065 149 H CA -0.435 55.700 56.048 0.145 0.000 1.236 149 H CB -0.099 29.710 29.762 0.079 0.000 1.389 149 H HN 0.232 nan 8.280 nan 0.000 0.481 150 L N 3.940 125.309 121.223 0.244 0.000 2.453 150 L HA 0.267 4.607 4.340 0.000 0.000 0.261 150 L C 0.411 177.217 176.870 -0.106 0.000 1.179 150 L CA -0.474 54.381 54.840 0.025 0.000 0.813 150 L CB 0.601 42.650 42.059 -0.016 0.000 1.110 150 L HN 0.441 nan 8.230 nan 0.000 0.466 151 M N 0.759 120.227 119.600 -0.220 0.000 2.404 151 M HA 0.278 4.758 4.480 0.000 0.000 0.338 151 M C 0.794 177.016 176.300 -0.131 0.000 1.150 151 M CA -0.287 54.913 55.300 -0.166 0.000 1.016 151 M CB 1.415 33.933 32.600 -0.137 0.000 1.672 151 M HN 0.721 nan 8.290 nan 0.000 0.448 152 G N 1.184 109.935 108.800 -0.082 0.000 2.850 152 G HA2 0.199 4.159 3.960 0.000 0.000 0.211 152 G HA3 0.199 4.159 3.960 0.000 0.000 0.211 152 G C 1.164 176.031 174.900 -0.056 0.000 1.124 152 G CA 0.036 45.092 45.100 -0.074 0.000 0.769 152 G HN 0.499 nan 8.290 nan 0.000 0.535 153 V N 1.978 121.867 119.914 -0.041 0.000 2.282 153 V HA -0.135 3.985 4.120 0.000 0.000 0.249 153 V C 0.274 176.363 176.094 -0.009 0.000 1.057 153 V CA 2.204 64.498 62.300 -0.011 0.000 1.032 153 V CB -1.075 30.746 31.823 -0.003 0.000 0.645 153 V HN 0.233 nan 8.190 nan 0.000 0.447 154 P HA -0.134 nan 4.420 nan 0.000 0.219 154 P C 1.730 179.012 177.300 -0.030 0.000 1.146 154 P CA 1.489 64.566 63.100 -0.039 0.000 0.808 154 P CB -0.051 31.602 31.700 -0.078 0.000 0.779 155 I N -1.715 118.831 120.570 -0.040 0.000 2.286 155 I HA -0.181 3.989 4.170 0.000 0.000 0.245 155 I C 2.091 178.200 176.117 -0.012 0.000 1.104 155 I CA 1.197 62.474 61.300 -0.037 0.000 1.397 155 I CB -0.506 37.460 38.000 -0.058 0.000 1.072 155 I HN -0.099 nan 8.210 nan 0.000 0.417 156 L N 0.265 121.493 121.223 0.009 0.000 2.156 156 L HA -0.035 4.305 4.340 0.000 0.000 0.208 156 L C 2.654 179.614 176.870 0.151 0.000 1.095 156 L CA 1.241 56.115 54.840 0.058 0.000 0.770 156 L CB -1.021 41.108 42.059 0.116 0.000 0.914 156 L HN 0.272 nan 8.230 nan 0.000 0.439 157 G N -0.265 108.608 108.800 0.122 0.000 2.402 157 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 157 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 157 G C 1.457 176.406 174.900 0.081 0.000 1.162 157 G CA 0.725 45.904 45.100 0.133 0.000 0.777 157 G HN 0.433 nan 8.290 nan 0.000 0.539 158 E N -0.613 119.608 120.200 0.034 0.000 2.085 158 E HA -0.231 4.119 4.350 0.000 0.000 0.194 158 E C 2.062 178.653 176.600 -0.015 0.000 0.994 158 E CA 1.002 57.404 56.400 0.003 0.000 0.801 158 E CB -0.348 29.348 29.700 -0.007 0.000 0.743 158 E HN 0.538 nan 8.360 nan 0.000 0.453 159 Y N -0.462 119.747 120.300 -0.152 0.000 2.352 159 Y HA -0.162 4.388 4.550 0.000 0.000 0.292 159 Y C 1.455 177.152 175.900 -0.339 0.000 1.136 159 Y CA 1.342 59.285 58.100 -0.263 0.000 1.227 159 Y CB -0.084 38.161 38.460 -0.358 0.000 0.991 159 Y HN 0.061 nan 8.280 nan 0.000 0.545 160 F N 0.584 120.438 119.950 -0.160 0.000 2.270 160 F HA -0.019 4.508 4.527 0.000 0.000 0.295 160 F C 2.174 177.808 175.800 -0.277 0.000 1.087 160 F CA 1.346 59.173 58.000 -0.288 0.000 1.365 160 F CB -0.552 38.349 39.000 -0.165 0.000 1.056 160 F HN 0.033 nan 8.300 nan 0.000 0.506 161 E N -0.335 119.852 120.200 -0.021 0.000 2.209 161 E HA -0.169 4.181 4.350 0.000 0.000 0.196 161 E C 2.225 178.755 176.600 -0.116 0.000 0.993 161 E CA 0.976 57.344 56.400 -0.052 0.000 0.819 161 E CB -0.500 29.177 29.700 -0.037 0.000 0.745 161 E HN 0.409 nan 8.360 nan 0.000 0.477 162 G N 0.294 108.972 108.800 -0.204 0.000 3.124 162 G HA2 -0.113 3.847 3.960 0.000 0.000 0.212 162 G HA3 -0.113 3.847 3.960 0.000 0.000 0.212 162 G C 1.187 175.927 174.900 -0.267 0.000 1.181 162 G CA -0.049 44.915 45.100 -0.226 0.000 0.803 162 G HN -0.021 nan 8.290 nan 0.000 0.529 163 K N 0.261 120.508 120.400 -0.256 0.000 2.354 163 K HA 0.079 4.399 4.320 0.000 0.000 0.194 163 K C 0.628 177.158 176.600 -0.117 0.000 1.045 163 K CA -0.054 56.098 56.287 -0.225 0.000 1.026 163 K CB 0.195 32.534 32.500 -0.268 0.000 0.866 163 K HN 0.380 nan 8.250 nan 0.000 0.530 164 N N 1.151 119.795 118.700 -0.094 0.000 2.754 164 N HA -0.167 4.573 4.740 0.000 0.000 0.248 164 N C -0.986 174.502 175.510 -0.037 0.000 1.093 164 N CA 0.050 53.066 53.050 -0.057 0.000 0.699 164 N CB -1.527 36.931 38.487 -0.048 0.000 1.016 164 N HN 0.120 nan 8.380 nan 0.000 0.552 165 L N 0.988 122.184 121.223 -0.044 0.000 2.380 165 L HA 0.226 4.566 4.340 0.000 0.000 0.273 165 L C 1.029 177.889 176.870 -0.017 0.000 1.138 165 L CA 0.096 54.925 54.840 -0.020 0.000 0.832 165 L CB 0.541 42.572 42.059 -0.046 0.000 1.124 165 L HN 0.251 nan 8.230 nan 0.000 0.454 166 E N 1.861 122.061 120.200 -0.001 0.000 2.277 166 E HA 0.234 4.584 4.350 0.000 0.000 0.266 166 E C -0.974 175.625 176.600 -0.001 0.000 0.901 166 E CA -0.770 55.626 56.400 -0.006 0.000 0.782 166 E CB 1.896 31.593 29.700 -0.004 0.000 1.228 166 E HN 0.508 nan 8.360 nan 0.000 0.424 167 D N 0.644 121.040 120.400 -0.007 0.000 2.760 167 D HA -0.132 4.508 4.640 0.000 0.000 0.244 167 D C -0.953 175.342 176.300 -0.009 0.000 1.123 167 D CA 0.620 54.616 54.000 -0.007 0.000 0.719 167 D CB -1.243 39.556 40.800 -0.001 0.000 1.045 167 D HN 0.488 nan 8.370 nan 0.000 0.426 168 I N -0.748 119.809 120.570 -0.022 0.000 2.677 168 I HA 0.544 4.714 4.170 0.000 0.000 0.305 168 I C 0.581 176.676 176.117 -0.036 0.000 0.988 168 I CA -0.940 60.339 61.300 -0.036 0.000 1.260 168 I CB 1.849 39.807 38.000 -0.069 0.000 1.410 168 I HN -0.009 nan 8.210 nan 0.000 0.523 169 V N 6.027 125.916 119.914 -0.042 0.000 2.733 169 V HA 0.465 4.585 4.120 0.000 0.000 0.306 169 V C -0.875 175.187 176.094 -0.054 0.000 1.084 169 V CA -0.606 61.672 62.300 -0.038 0.000 0.905 169 V CB 1.860 33.668 31.823 -0.024 0.000 1.010 169 V HN 0.414 nan 8.190 nan 0.000 0.424 170 I N 7.066 127.604 120.570 -0.054 0.000 2.365 170 I HA 0.469 4.639 4.170 0.000 0.000 0.291 170 I C 0.045 176.137 176.117 -0.042 0.000 1.004 170 I CA -0.386 60.876 61.300 -0.064 0.000 1.311 170 I CB 1.301 39.266 38.000 -0.060 0.000 1.401 170 I HN 0.315 nan 8.210 nan 0.000 0.491 171 V N 4.849 124.739 119.914 -0.039 0.000 2.448 171 V HA 0.321 4.441 4.120 0.000 0.000 0.295 171 V C 0.315 176.394 176.094 -0.024 0.000 1.025 171 V CA -0.683 61.600 62.300 -0.028 0.000 0.859 171 V CB 1.834 33.642 31.823 -0.024 0.000 0.988 171 V HN 0.843 nan 8.190 nan 0.000 0.431 172 S N 6.394 122.077 115.700 -0.027 0.000 2.489 172 S HA 0.376 4.846 4.470 0.000 0.000 0.277 172 S C -1.076 173.496 174.600 -0.047 0.000 1.230 172 S CA -1.356 56.826 58.200 -0.030 0.000 1.053 172 S CB 1.292 64.472 63.200 -0.033 0.000 0.955 172 S HN 0.680 nan 8.310 nan 0.000 0.488 173 P HA 0.076 nan 4.420 nan 0.000 0.234 173 P C -0.377 176.866 177.300 -0.096 0.000 1.167 173 P CA 0.780 63.853 63.100 -0.046 0.000 0.763 173 P CB -0.217 31.476 31.700 -0.012 0.000 0.835 174 D N -3.151 117.162 120.400 -0.144 0.000 2.738 174 D HA 0.021 4.662 4.640 0.000 0.000 0.308 174 D C 0.542 176.639 176.300 -0.338 0.000 1.311 174 D CA -0.726 53.087 54.000 -0.311 0.000 0.799 174 D CB -0.336 40.362 40.800 -0.169 0.000 1.332 174 D HN -0.159 nan 8.370 nan 0.000 0.441 175 H N -0.769 118.318 119.070 0.028 0.000 2.423 175 H HA 0.205 4.761 4.556 0.000 0.000 0.297 175 H C 1.894 177.235 175.328 0.021 0.000 1.075 175 H CA 1.670 57.732 56.048 0.023 0.000 1.342 175 H CB -0.006 29.770 29.762 0.023 0.000 1.395 175 H HN 0.518 nan 8.280 nan 0.000 0.530 176 G N -0.269 108.594 108.800 0.105 0.000 2.920 176 G HA2 0.031 3.991 3.960 0.000 0.000 0.208 176 G HA3 0.031 3.991 3.960 0.000 0.000 0.208 176 G C 1.427 176.341 174.900 0.023 0.000 1.159 176 G CA 0.474 45.615 45.100 0.068 0.000 0.784 176 G HN 0.511 nan 8.290 nan 0.000 0.535 177 G N -0.171 108.636 108.800 0.013 0.000 3.277 177 G HA2 0.216 4.176 3.960 0.000 0.000 0.243 177 G HA3 0.216 4.176 3.960 0.000 0.000 0.243 177 G C 1.278 176.179 174.900 0.001 0.000 1.107 177 G CA 0.385 45.488 45.100 0.005 0.000 0.771 177 G HN 0.191 nan 8.290 nan 0.000 0.544 178 V N 0.906 120.823 119.914 0.005 0.000 2.407 178 V HA -0.174 3.946 4.120 0.000 0.000 0.248 178 V C 3.027 179.124 176.094 0.005 0.000 1.055 178 V CA 2.390 64.694 62.300 0.006 0.000 1.049 178 V CB -0.778 31.055 31.823 0.017 0.000 0.662 178 V HN 0.343 nan 8.190 nan 0.000 0.455 179 T N -0.328 114.229 114.554 0.005 0.000 2.746 179 T HA -0.226 4.124 4.350 0.000 0.000 0.267 179 T C 2.038 176.739 174.700 0.002 0.000 1.039 179 T CA 1.852 63.954 62.100 0.003 0.000 1.142 179 T CB -0.224 68.644 68.868 0.001 0.000 0.866 179 T HN 0.437 nan 8.240 nan 0.000 0.444 180 R N 1.046 121.548 120.500 0.002 0.000 2.070 180 R HA -0.030 4.310 4.340 0.000 0.000 0.233 180 R C 2.650 178.952 176.300 0.004 0.000 1.137 180 R CA 1.496 57.600 56.100 0.006 0.000 0.945 180 R CB -0.579 29.728 30.300 0.012 0.000 0.845 180 R HN 0.332 nan 8.270 nan 0.000 0.430 181 A N 1.208 124.029 122.820 0.001 0.000 1.948 181 A HA -0.201 4.119 4.320 0.000 0.000 0.220 181 A C 2.221 179.800 177.584 -0.008 0.000 1.177 181 A CA 1.445 53.479 52.037 -0.006 0.000 0.636 181 A CB -0.635 18.359 19.000 -0.010 0.000 0.815 181 A HN 0.264 nan 8.150 nan 0.000 0.449 182 R N -0.141 120.357 120.500 -0.004 0.000 2.115 182 R HA -0.041 4.299 4.340 0.000 0.000 0.226 182 R C 1.919 178.218 176.300 -0.003 0.000 1.100 182 R CA 1.564 57.662 56.100 -0.004 0.000 0.980 182 R CB -0.312 29.987 30.300 -0.001 0.000 0.875 182 R HN 0.625 nan 8.270 nan 0.000 0.445 183 K N 0.153 120.553 120.400 0.000 0.000 2.148 183 K HA -0.132 4.188 4.320 0.000 0.000 0.204 183 K C 1.944 178.545 176.600 0.002 0.000 1.050 183 K CA 0.852 57.141 56.287 0.002 0.000 0.942 183 K CB -0.140 32.362 32.500 0.005 0.000 0.724 183 K HN 0.002 nan 8.250 nan 0.000 0.446 184 L N 0.656 121.880 121.223 0.002 0.000 2.109 184 L HA 0.007 4.347 4.340 0.000 0.000 0.207 184 L C 2.086 178.949 176.870 -0.011 0.000 1.086 184 L CA 1.387 56.229 54.840 0.003 0.000 0.760 184 L CB -0.492 41.569 42.059 0.004 0.000 0.910 184 L HN 0.083 nan 8.230 nan 0.000 0.437 185 A N -0.805 122.005 122.820 -0.017 0.000 1.902 185 A HA -0.205 4.115 4.320 0.000 0.000 0.217 185 A C 2.015 179.590 177.584 -0.015 0.000 1.181 185 A CA 1.766 53.789 52.037 -0.023 0.000 0.623 185 A CB -0.796 18.191 19.000 -0.021 0.000 0.818 185 A HN 0.470 nan 8.150 nan 0.000 0.443 186 D N -0.549 119.846 120.400 -0.009 0.000 2.106 186 D HA -0.201 4.440 4.640 0.000 0.000 0.191 186 D C 2.056 178.352 176.300 -0.007 0.000 0.997 186 D CA 1.744 55.740 54.000 -0.007 0.000 0.834 186 D CB -0.316 40.482 40.800 -0.004 0.000 0.956 186 D HN 0.460 nan 8.370 nan 0.000 0.448 187 R N 0.778 121.275 120.500 -0.005 0.000 2.122 187 R HA -0.095 4.245 4.340 0.000 0.000 0.236 187 R C 2.009 178.305 176.300 -0.006 0.000 1.129 187 R CA 1.296 57.394 56.100 -0.003 0.000 0.925 187 R CB -0.724 29.579 30.300 0.006 0.000 0.850 187 R HN 0.182 nan 8.270 nan 0.000 0.431 188 L N 1.147 122.364 121.223 -0.009 0.000 2.675 188 L HA 0.112 4.452 4.340 0.000 0.000 0.239 188 L C 0.208 177.065 176.870 -0.021 0.000 1.151 188 L CA 0.233 55.063 54.840 -0.017 0.000 0.905 188 L CB -0.494 41.546 42.059 -0.031 0.000 1.057 188 L HN 0.302 nan 8.230 nan 0.000 0.435 189 K N 0.607 120.997 120.400 -0.016 0.000 3.356 189 K HA -0.211 4.109 4.320 0.000 0.000 0.270 189 K C 0.046 176.635 176.600 -0.019 0.000 0.901 189 K CA 0.448 56.726 56.287 -0.015 0.000 0.688 189 K CB -0.933 31.559 32.500 -0.014 0.000 1.460 189 K HN 0.523 nan 8.250 nan 0.000 0.458 190 A N 0.452 123.258 122.820 -0.022 0.000 2.437 190 A HA 0.835 5.155 4.320 0.000 0.000 0.292 190 A C -2.443 175.127 177.584 -0.022 0.000 1.173 190 A CA -1.246 50.775 52.037 -0.026 0.000 0.785 190 A CB 1.131 20.108 19.000 -0.038 0.000 1.351 190 A HN 0.101 nan 8.150 nan 0.000 0.431 191 P HA 0.637 nan 4.420 nan 0.000 0.281 191 P C -0.908 176.380 177.300 -0.020 0.000 1.281 191 P CA -0.219 62.871 63.100 -0.017 0.000 0.811 191 P CB 1.036 32.728 31.700 -0.014 0.000 1.154 192 I N -3.525 117.036 120.570 -0.015 0.000 2.828 192 I HA 0.872 5.042 4.170 0.000 0.000 0.302 192 I C -1.296 174.814 176.117 -0.012 0.000 1.101 192 I CA -1.397 59.893 61.300 -0.016 0.000 1.031 192 I CB 2.244 40.237 38.000 -0.013 0.000 1.231 192 I HN 0.383 nan 8.210 nan 0.000 0.427 193 A N 4.754 127.566 122.820 -0.014 0.000 2.515 193 A HA 0.916 5.236 4.320 0.000 0.000 0.296 193 A C -1.044 176.532 177.584 -0.014 0.000 1.094 193 A CA -0.689 51.342 52.037 -0.010 0.000 0.718 193 A CB 1.976 20.969 19.000 -0.011 0.000 1.307 193 A HN 1.028 nan 8.150 nan 0.000 0.408 194 I N -0.736 119.826 120.570 -0.012 0.000 2.730 194 I HA 0.680 4.850 4.170 0.000 0.000 0.298 194 I C -1.411 174.686 176.117 -0.035 0.000 1.089 194 I CA -0.919 60.364 61.300 -0.028 0.000 1.041 194 I CB 1.637 39.623 38.000 -0.023 0.000 1.235 194 I HN 0.401 nan 8.210 nan 0.000 0.423 195 I N 4.147 124.678 120.570 -0.066 0.000 2.352 195 I HA 0.250 4.420 4.170 0.000 0.000 0.290 195 I C -0.472 175.585 176.117 -0.099 0.000 1.036 195 I CA 0.269 61.533 61.300 -0.061 0.000 1.336 195 I CB 0.577 38.539 38.000 -0.063 0.000 1.407 195 I HN 0.650 nan 8.210 nan 0.000 0.497 196 D N 6.906 127.301 120.400 -0.009 0.000 2.477 196 D HA 0.154 4.794 4.640 0.000 0.000 0.239 196 D C -0.129 176.236 176.300 0.109 0.000 1.102 196 D CA -0.433 53.629 54.000 0.104 0.000 0.901 196 D CB 0.495 41.382 40.800 0.146 0.000 1.026 196 D HN 0.397 nan 8.370 nan 0.000 0.515 197 K N 3.309 123.770 120.400 0.101 0.000 2.211 197 K HA 0.364 4.684 4.320 0.000 0.000 0.275 197 K C -0.116 176.560 176.600 0.128 0.000 1.024 197 K CA -0.715 55.625 56.287 0.088 0.000 0.887 197 K CB 0.730 33.261 32.500 0.051 0.000 1.084 197 K HN 0.151 nan 8.250 nan 0.000 0.463 209 N N 2.954 121.670 118.700 0.027 0.000 2.485 209 N HA 0.752 5.492 4.740 0.000 0.000 0.280 209 N C -1.121 174.398 175.510 0.016 0.000 1.205 209 N CA -0.791 52.273 53.050 0.022 0.000 0.959 209 N CB 1.782 40.287 38.487 0.030 0.000 1.206 209 N HN 0.454 nan 8.380 nan 0.000 0.545 210 I N 1.630 122.207 120.570 0.012 0.000 2.439 210 I HA 0.224 4.394 4.170 0.000 0.000 0.285 210 I C -0.763 175.360 176.117 0.009 0.000 1.021 210 I CA -0.782 60.522 61.300 0.005 0.000 1.091 210 I CB 1.932 39.932 38.000 0.001 0.000 1.242 210 I HN 0.118 nan 8.210 nan 0.000 0.439 211 V N 5.561 125.481 119.914 0.011 0.000 2.304 211 V HA 0.868 4.988 4.120 0.000 0.000 0.269 211 V C 0.523 176.621 176.094 0.007 0.000 1.036 211 V CA -0.309 61.999 62.300 0.014 0.000 0.840 211 V CB 0.284 32.122 31.823 0.025 0.000 1.036 211 V HN 1.064 nan 8.190 nan 0.000 0.466 212 G N 3.818 112.621 108.800 0.005 0.000 2.334 212 G HA2 -0.001 3.959 3.960 0.000 0.000 0.566 212 G HA3 -0.001 3.959 3.960 0.000 0.000 0.566 212 G C -1.217 173.682 174.900 -0.001 0.000 1.413 212 G CA -0.972 44.129 45.100 0.001 0.000 0.993 212 G HN 0.697 nan 8.290 nan 0.000 0.642 213 N N -0.027 118.671 118.700 -0.002 0.000 2.406 213 N HA 0.490 5.230 4.740 0.000 0.000 0.251 213 N C 1.138 176.645 175.510 -0.005 0.000 1.069 213 N CA -0.255 52.793 53.050 -0.003 0.000 0.947 213 N CB 0.466 38.952 38.487 -0.003 0.000 1.111 213 N HN 0.957 nan 8.380 nan 0.000 0.497 214 I N -1.017 119.550 120.570 -0.005 0.000 4.050 214 I HA 0.418 4.588 4.170 0.000 0.000 0.327 214 I C 0.144 176.257 176.117 -0.005 0.000 1.473 214 I CA -0.490 60.806 61.300 -0.007 0.000 1.124 214 I CB 0.211 38.207 38.000 -0.008 0.000 1.129 214 I HN 0.242 nan 8.210 nan 0.000 0.428 215 E N 2.906 123.104 120.200 -0.004 0.000 2.265 215 E HA 0.209 4.559 4.350 0.000 0.000 0.272 215 E C 1.004 177.602 176.600 -0.003 0.000 1.067 215 E CA 0.775 57.173 56.400 -0.003 0.000 0.900 215 E CB 0.822 30.521 29.700 -0.002 0.000 1.017 215 E HN 0.626 nan 8.360 nan 0.000 0.431 216 G N 4.316 113.114 108.800 -0.002 0.000 2.221 216 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 216 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 216 G C -0.033 174.867 174.900 0.001 0.000 1.041 216 G CA 0.631 45.730 45.100 -0.001 0.000 0.807 216 G HN 0.458 nan 8.290 nan 0.000 0.502 217 K N -0.527 119.873 120.400 0.000 0.000 2.281 217 K HA 0.580 4.900 4.320 0.000 0.000 0.242 217 K C -0.275 176.331 176.600 0.010 0.000 0.971 217 K CA -0.751 55.538 56.287 0.003 0.000 0.834 217 K CB 1.584 34.081 32.500 -0.004 0.000 1.181 217 K HN 0.019 nan 8.250 nan 0.000 0.435 218 T N 1.691 116.259 114.554 0.023 0.000 2.723 218 T HA 0.262 4.612 4.350 0.000 0.000 0.297 218 T C -0.388 174.333 174.700 0.035 0.000 0.925 218 T CA -0.349 61.785 62.100 0.057 0.000 1.030 218 T CB 0.489 69.425 68.868 0.113 0.000 0.905 218 T HN 0.590 nan 8.240 nan 0.000 0.502 219 A N 4.890 127.727 122.820 0.029 0.000 2.301 219 A HA 0.668 4.988 4.320 0.000 0.000 0.298 219 A C -0.043 177.548 177.584 0.010 0.000 1.185 219 A CA -0.606 51.432 52.037 0.002 0.000 0.830 219 A CB 0.131 19.126 19.000 -0.008 0.000 1.112 219 A HN 0.880 nan 8.150 nan 0.000 0.508 220 I N 3.467 124.000 120.570 -0.062 0.000 2.355 220 I HA 0.228 4.398 4.170 0.000 0.000 0.288 220 I C -0.569 175.504 176.117 -0.073 0.000 0.999 220 I CA -0.227 60.997 61.300 -0.126 0.000 1.163 220 I CB 1.356 39.104 38.000 -0.420 0.000 1.316 220 I HN 0.516 nan 8.210 nan 0.000 0.454 221 L N 7.296 128.512 121.223 -0.012 0.000 2.290 221 L HA 0.512 4.853 4.340 0.000 0.000 0.284 221 L C -0.334 176.550 176.870 0.023 0.000 1.078 221 L CA -0.229 54.613 54.840 0.005 0.000 0.815 221 L CB 1.475 43.547 42.059 0.023 0.000 1.162 221 L HN 0.547 nan 8.230 nan 0.000 0.435 222 I N 3.192 123.773 120.570 0.017 0.000 2.533 222 I HA 0.449 4.619 4.170 0.000 0.000 0.290 222 I C -1.536 174.605 176.117 0.040 0.000 1.056 222 I CA -0.251 61.072 61.300 0.039 0.000 1.057 222 I CB 1.939 39.956 38.000 0.030 0.000 1.240 222 I HN 0.530 nan 8.210 nan 0.000 0.423 223 D N 4.320 124.754 120.400 0.056 0.000 2.559 223 D HA 0.213 4.853 4.640 0.000 0.000 0.250 223 D C 0.034 176.383 176.300 0.081 0.000 1.135 223 D CA -0.246 53.794 54.000 0.066 0.000 0.955 223 D CB 2.148 42.991 40.800 0.072 0.000 1.442 223 D HN 0.656 nan 8.370 nan 0.000 0.471 224 D N 0.414 120.885 120.400 0.120 0.000 2.137 224 D HA -0.009 4.631 4.640 0.000 0.000 0.202 224 D C 0.693 177.117 176.300 0.207 0.000 0.970 224 D CA 0.854 54.948 54.000 0.157 0.000 0.837 224 D CB 0.561 41.499 40.800 0.231 0.000 0.981 224 D HN 0.343 nan 8.370 nan 0.000 0.475 225 I N 0.442 121.147 120.570 0.226 0.000 2.509 225 I HA 0.338 4.508 4.170 0.000 0.000 0.293 225 I C -0.530 175.656 176.117 0.114 0.000 1.020 225 I CA -0.891 60.534 61.300 0.207 0.000 1.088 225 I CB 2.903 41.044 38.000 0.235 0.000 1.267 225 I HN -0.172 nan 8.210 nan 0.000 0.430 226 I N 5.217 125.829 120.570 0.069 0.000 2.390 226 I HA 0.177 4.347 4.170 0.000 0.000 0.283 226 I C 0.060 176.185 176.117 0.013 0.000 1.016 226 I CA -0.057 61.268 61.300 0.040 0.000 1.151 226 I CB 1.452 39.472 38.000 0.033 0.000 1.293 226 I HN 0.641 nan 8.210 nan 0.000 0.458 227 D N 2.809 123.218 120.400 0.014 0.000 2.733 227 D HA -0.041 4.599 4.640 0.000 0.000 0.262 227 D C 1.836 178.130 176.300 -0.010 0.000 1.497 227 D CA 1.389 55.386 54.000 -0.005 0.000 1.101 227 D CB 0.331 41.134 40.800 0.005 0.000 1.014 227 D HN 0.472 nan 8.370 nan 0.000 0.319 228 T N -1.927 112.626 114.554 -0.002 0.000 3.067 228 T HA 0.430 4.780 4.350 0.000 0.000 0.257 228 T C 1.309 176.009 174.700 -0.001 0.000 1.105 228 T CA 1.237 63.334 62.100 -0.004 0.000 1.104 228 T CB 0.195 69.062 68.868 -0.001 0.000 0.925 228 T HN 0.498 nan 8.240 nan 0.000 0.498 229 A N 0.045 122.868 122.820 0.006 0.000 3.080 229 A HA -0.104 4.216 4.320 0.000 0.000 0.254 229 A C 1.825 179.415 177.584 0.009 0.000 1.277 229 A CA 1.424 53.466 52.037 0.009 0.000 1.065 229 A CB -2.482 16.521 19.000 0.004 0.000 1.160 229 A HN 0.957 nan 8.150 nan 0.000 0.886 230 G N -1.066 107.740 108.800 0.010 0.000 2.453 230 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 230 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 230 G C 1.412 176.318 174.900 0.011 0.000 1.201 230 G CA 2.140 47.246 45.100 0.010 0.000 0.784 230 G HN 0.821 nan 8.290 nan 0.000 0.545 231 T N 0.967 115.530 114.554 0.014 0.000 2.746 231 T HA -0.086 4.264 4.350 0.000 0.000 0.267 231 T C 2.320 177.026 174.700 0.009 0.000 1.039 231 T CA 1.054 63.161 62.100 0.012 0.000 1.142 231 T CB -0.114 68.763 68.868 0.015 0.000 0.866 231 T HN 0.127 nan 8.240 nan 0.000 0.444 232 I N 1.776 122.355 120.570 0.014 0.000 2.202 232 I HA -0.162 4.008 4.170 0.000 0.000 0.242 232 I C 2.738 178.862 176.117 0.012 0.000 1.091 232 I CA 1.540 62.849 61.300 0.016 0.000 1.368 232 I CB -0.541 37.475 38.000 0.026 0.000 1.058 232 I HN 0.376 nan 8.210 nan 0.000 0.410 233 T N -1.383 113.177 114.554 0.010 0.000 2.777 233 T HA -0.182 4.168 4.350 0.000 0.000 0.266 233 T C 1.988 176.690 174.700 0.003 0.000 1.040 233 T CA 1.352 63.455 62.100 0.006 0.000 1.141 233 T CB -0.964 67.907 68.868 0.005 0.000 0.868 233 T HN 0.290 nan 8.240 nan 0.000 0.444 234 L N 1.373 122.598 121.223 0.004 0.000 2.079 234 L HA 0.109 4.449 4.340 0.000 0.000 0.210 234 L C 2.897 179.767 176.870 -0.000 0.000 1.081 234 L CA 1.684 56.525 54.840 0.002 0.000 0.752 234 L CB -0.763 41.299 42.059 0.005 0.000 0.896 234 L HN 0.385 nan 8.230 nan 0.000 0.433 235 A N -0.823 121.997 122.820 -0.001 0.000 1.930 235 A HA -0.058 4.262 4.320 0.000 0.000 0.217 235 A C 2.413 179.993 177.584 -0.006 0.000 1.175 235 A CA 1.446 53.481 52.037 -0.005 0.000 0.627 235 A CB -0.972 18.024 19.000 -0.007 0.000 0.815 235 A HN 0.529 nan 8.150 nan 0.000 0.443 236 A N 0.952 123.769 122.820 -0.004 0.000 1.841 236 A HA -0.245 4.076 4.320 0.000 0.000 0.216 236 A C 1.883 179.460 177.584 -0.013 0.000 1.199 236 A CA 1.975 54.007 52.037 -0.010 0.000 0.621 236 A CB -0.869 18.126 19.000 -0.009 0.000 0.835 236 A HN 0.534 nan 8.150 nan 0.000 0.445 237 N N 0.703 119.397 118.700 -0.010 0.000 2.091 237 N HA -0.194 4.546 4.740 0.000 0.000 0.193 237 N C 1.754 177.258 175.510 -0.009 0.000 1.021 237 N CA 1.907 54.951 53.050 -0.010 0.000 0.862 237 N CB -0.765 37.718 38.487 -0.007 0.000 1.018 237 N HN 0.526 nan 8.380 nan 0.000 0.429 238 A N 0.813 123.629 122.820 -0.006 0.000 1.972 238 A HA -0.025 4.296 4.320 0.000 0.000 0.219 238 A C 2.395 179.975 177.584 -0.007 0.000 1.169 238 A CA 0.807 52.840 52.037 -0.005 0.000 0.635 238 A CB -0.653 18.345 19.000 -0.003 0.000 0.810 238 A HN 0.222 nan 8.150 nan 0.000 0.446 239 L N -0.796 120.421 121.223 -0.010 0.000 1.994 239 L HA -0.172 4.168 4.340 0.000 0.000 0.208 239 L C 2.583 179.445 176.870 -0.013 0.000 1.071 239 L CA 1.247 56.080 54.840 -0.012 0.000 0.745 239 L CB -0.546 41.504 42.059 -0.015 0.000 0.892 239 L HN 0.249 nan 8.230 nan 0.000 0.431 240 V N -0.101 119.803 119.914 -0.016 0.000 2.255 240 V HA -0.322 3.798 4.120 0.000 0.000 0.247 240 V C 2.379 178.466 176.094 -0.012 0.000 1.051 240 V CA 2.031 64.321 62.300 -0.017 0.000 1.018 240 V CB -0.530 31.281 31.823 -0.021 0.000 0.641 240 V HN 0.470 nan 8.190 nan 0.000 0.445 241 E N 0.083 120.277 120.200 -0.009 0.000 2.130 241 E HA -0.226 4.124 4.350 0.000 0.000 0.196 241 E C 1.665 178.262 176.600 -0.005 0.000 0.998 241 E CA 1.356 57.752 56.400 -0.006 0.000 0.806 241 E CB -0.262 29.435 29.700 -0.004 0.000 0.738 241 E HN 0.625 nan 8.360 nan 0.000 0.459 242 N N -0.627 118.070 118.700 -0.005 0.000 2.370 242 N HA -0.000 4.740 4.740 0.000 0.000 0.198 242 N C 0.553 176.060 175.510 -0.004 0.000 1.156 242 N CA 0.555 53.603 53.050 -0.004 0.000 0.839 242 N CB 1.019 39.505 38.487 -0.003 0.000 0.989 242 N HN 0.266 nan 8.380 nan 0.000 0.468 243 G N 0.145 108.942 108.800 -0.006 0.000 2.184 243 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 243 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 243 G C 0.157 175.053 174.900 -0.007 0.000 0.995 243 G CA -0.057 45.040 45.100 -0.006 0.000 0.651 243 G HN 0.458 nan 8.290 nan 0.000 0.511 244 A N 0.506 123.321 122.820 -0.009 0.000 2.425 244 A HA 0.662 4.982 4.320 0.000 0.000 0.249 244 A C 1.362 178.939 177.584 -0.012 0.000 1.084 244 A CA 1.145 53.176 52.037 -0.010 0.000 0.781 244 A CB 0.605 19.597 19.000 -0.013 0.000 1.019 244 A HN 0.588 nan 8.150 nan 0.000 0.490 245 K N 1.067 121.463 120.400 -0.007 0.000 2.097 245 K HA -0.112 4.208 4.320 0.000 0.000 0.205 245 K C 0.249 176.836 176.600 -0.021 0.000 1.050 245 K CA 1.832 58.115 56.287 -0.007 0.000 0.938 245 K CB -0.029 32.474 32.500 0.005 0.000 0.718 245 K HN 0.904 nan 8.250 nan 0.000 0.442 246 E N -1.424 118.757 120.200 -0.030 0.000 2.396 246 E HA 0.288 4.638 4.350 0.000 0.000 0.280 246 E C -1.551 174.986 176.600 -0.104 0.000 1.065 246 E CA -1.106 55.243 56.400 -0.085 0.000 0.831 246 E CB 1.612 31.247 29.700 -0.108 0.000 1.272 246 E HN -0.130 nan 8.360 nan 0.000 0.443 247 V N 1.638 121.445 119.914 -0.179 0.000 2.540 247 V HA 0.453 4.573 4.120 0.000 0.000 0.302 247 V C -1.333 174.603 176.094 -0.264 0.000 1.035 247 V CA -0.639 61.578 62.300 -0.137 0.000 0.873 247 V CB 1.001 32.782 31.823 -0.070 0.000 0.992 247 V HN 0.616 nan 8.190 nan 0.000 0.428 248 Y N 1.888 122.196 120.300 0.013 0.000 2.528 248 Y HA 0.843 5.393 4.550 0.000 0.000 0.335 248 Y C 0.366 176.304 175.900 0.063 0.000 1.093 248 Y CA -0.597 57.551 58.100 0.081 0.000 1.134 248 Y CB 2.208 40.728 38.460 0.100 0.000 1.253 248 Y HN 0.748 nan 8.280 nan 0.000 0.478 249 A N 0.994 123.999 122.820 0.310 0.000 2.486 249 A HA 0.828 5.148 4.320 0.000 0.000 0.300 249 A C -1.221 176.521 177.584 0.263 0.000 1.048 249 A CA -0.606 51.553 52.037 0.204 0.000 0.696 249 A CB 0.508 19.585 19.000 0.127 0.000 1.278 249 A HN 1.039 nan 8.150 nan 0.000 0.405 250 C N -0.099 119.327 119.300 0.209 0.000 3.173 250 C HA 0.963 5.423 4.460 0.000 0.000 0.310 250 C C -0.276 174.785 174.990 0.118 0.000 1.306 250 C CA -0.525 58.616 59.018 0.204 0.000 1.426 250 C CB 0.489 28.436 27.740 0.345 0.000 1.800 250 C HN 2.086 nan 8.230 nan 0.000 0.470 251 C N -0.108 119.237 119.300 0.075 0.000 3.321 251 C HA 0.805 5.265 4.460 0.000 0.000 0.329 251 C C 0.958 175.928 174.990 -0.033 0.000 1.394 251 C CA 0.239 59.277 59.018 0.034 0.000 1.291 251 C CB 0.831 28.598 27.740 0.045 0.000 1.606 251 C HN 0.993 nan 8.230 nan 0.000 0.463 252 T N -0.311 114.168 114.554 -0.125 0.000 2.901 252 T HA 0.140 4.490 4.350 0.000 0.000 0.252 252 T C 0.366 174.856 174.700 -0.350 0.000 1.035 252 T CA 1.304 63.219 62.100 -0.308 0.000 1.142 252 T CB -0.315 68.230 68.868 -0.538 0.000 0.869 252 T HN 0.770 nan 8.240 nan 0.000 0.442 253 H N 2.102 121.202 119.070 0.050 0.000 2.581 253 H HA 0.272 4.828 4.556 0.000 0.000 0.308 253 H C -2.637 172.627 175.328 -0.108 0.000 1.040 253 H CA -2.745 53.277 56.048 -0.042 0.000 1.231 253 H CB 0.890 30.639 29.762 -0.021 0.000 1.396 253 H HN 0.160 nan 8.280 nan 0.000 0.467 254 P HA 0.046 nan 4.420 nan 0.000 0.232 254 P C 0.991 178.218 177.300 -0.122 0.000 1.814 254 P CA -0.168 62.897 63.100 -0.059 0.000 1.085 254 P CB 0.405 32.078 31.700 -0.046 0.000 1.901 255 V N 3.141 122.970 119.914 -0.143 0.000 2.307 255 V HA -0.211 3.909 4.120 0.000 0.000 0.245 255 V C 1.562 177.595 176.094 -0.102 0.000 1.045 255 V CA 0.880 63.078 62.300 -0.171 0.000 1.024 255 V CB -1.159 30.576 31.823 -0.146 0.000 0.651 255 V HN 0.417 nan 8.190 nan 0.000 0.449 256 L N 1.635 122.816 121.223 -0.070 0.000 3.943 256 L HA -0.192 4.148 4.340 0.000 0.000 0.529 256 L C 0.441 177.278 176.870 -0.056 0.000 1.173 256 L CA 0.304 55.110 54.840 -0.058 0.000 0.737 256 L CB -1.802 40.213 42.059 -0.073 0.000 1.321 256 L HN 0.580 nan 8.230 nan 0.000 0.794 257 S N -0.816 114.857 115.700 -0.045 0.000 2.718 257 S HA 0.934 5.404 4.470 0.000 0.000 0.300 257 S C 0.869 175.451 174.600 -0.030 0.000 1.117 257 S CA 0.071 58.247 58.200 -0.040 0.000 1.002 257 S CB 2.560 65.737 63.200 -0.038 0.000 1.092 257 S HN 1.337 nan 8.310 nan 0.000 0.542 258 G N 1.511 110.295 108.800 -0.027 0.000 2.531 258 G HA2 -0.210 3.750 3.960 0.000 0.000 0.274 258 G HA3 -0.210 3.750 3.960 0.000 0.000 0.274 258 G C -1.849 173.038 174.900 -0.022 0.000 1.159 258 G CA -0.016 45.072 45.100 -0.021 0.000 0.969 258 G HN 0.952 nan 8.290 nan 0.000 0.554 259 P HA 0.463 nan 4.420 nan 0.000 0.254 259 P C 1.291 178.580 177.300 -0.018 0.000 1.494 259 P CA 1.248 64.338 63.100 -0.017 0.000 0.961 259 P CB 0.251 31.944 31.700 -0.011 0.000 1.493 260 A N 0.780 123.587 122.820 -0.022 0.000 1.851 260 A HA -0.151 4.169 4.320 0.000 0.000 0.216 260 A C 2.253 179.820 177.584 -0.027 0.000 1.195 260 A CA 2.017 54.040 52.037 -0.023 0.000 0.622 260 A CB -1.465 17.518 19.000 -0.028 0.000 0.831 260 A HN 0.084 nan 8.150 nan 0.000 0.444 261 V N 0.097 119.986 119.914 -0.041 0.000 2.287 261 V HA -0.321 3.799 4.120 0.000 0.000 0.248 261 V C 2.561 178.636 176.094 -0.032 0.000 1.053 261 V CA 2.528 64.798 62.300 -0.049 0.000 1.027 261 V CB -0.807 30.975 31.823 -0.069 0.000 0.646 261 V HN 0.776 nan 8.190 nan 0.000 0.447 262 E N 0.036 120.220 120.200 -0.027 0.000 2.048 262 E HA -0.304 4.046 4.350 0.000 0.000 0.202 262 E C 2.461 179.054 176.600 -0.012 0.000 1.021 262 E CA 1.993 58.383 56.400 -0.018 0.000 0.825 262 E CB -0.115 29.576 29.700 -0.016 0.000 0.756 262 E HN 0.523 nan 8.360 nan 0.000 0.454 263 R N -0.036 120.457 120.500 -0.011 0.000 2.081 263 R HA -0.101 4.239 4.340 0.000 0.000 0.235 263 R C 2.538 178.836 176.300 -0.002 0.000 1.131 263 R CA 1.507 57.604 56.100 -0.006 0.000 0.960 263 R CB -0.274 30.023 30.300 -0.004 0.000 0.856 263 R HN 0.322 nan 8.270 nan 0.000 0.436 264 I N 0.987 121.555 120.570 -0.003 0.000 2.163 264 I HA -0.276 3.894 4.170 0.000 0.000 0.240 264 I C 1.746 177.868 176.117 0.009 0.000 1.081 264 I CA 1.077 62.381 61.300 0.006 0.000 1.353 264 I CB -0.392 37.613 38.000 0.007 0.000 1.054 264 I HN 0.157 nan 8.210 nan 0.000 0.407 265 N N 1.259 119.961 118.700 0.003 0.000 2.094 265 N HA -0.193 4.547 4.740 0.000 0.000 0.191 265 N C 1.313 176.826 175.510 0.006 0.000 1.023 265 N CA 1.340 54.395 53.050 0.007 0.000 0.857 265 N CB -0.529 37.958 38.487 -0.001 0.000 1.013 265 N HN 0.381 nan 8.380 nan 0.000 0.426 266 N N 0.258 118.959 118.700 0.001 0.000 2.398 266 N HA -0.008 4.732 4.740 0.000 0.000 0.188 266 N C 0.437 175.946 175.510 -0.001 0.000 1.122 266 N CA 0.020 53.069 53.050 -0.000 0.000 0.866 266 N CB 0.248 38.734 38.487 -0.002 0.000 0.970 266 N HN 0.283 nan 8.380 nan 0.000 0.462 267 S N -0.102 115.598 115.700 -0.001 0.000 2.671 267 S HA 0.176 4.646 4.470 0.000 0.000 0.272 267 S C 1.306 175.900 174.600 -0.010 0.000 1.174 267 S CA -0.327 57.871 58.200 -0.004 0.000 1.004 267 S CB 0.882 64.082 63.200 -0.001 0.000 1.077 267 S HN 0.203 nan 8.310 nan 0.000 0.553 268 T N -1.448 113.096 114.554 -0.018 0.000 3.188 268 T HA 0.339 4.689 4.350 0.000 0.000 0.250 268 T C 0.473 175.143 174.700 -0.050 0.000 1.077 268 T CA -0.315 61.766 62.100 -0.031 0.000 0.967 268 T CB -0.965 67.883 68.868 -0.033 0.000 1.006 268 T HN 0.521 nan 8.240 nan 0.000 0.552 269 I N 2.402 122.951 120.570 -0.035 0.000 2.517 269 I HA 0.122 4.292 4.170 0.000 0.000 0.285 269 I C 1.728 177.801 176.117 -0.073 0.000 1.106 269 I CA -0.236 61.037 61.300 -0.046 0.000 1.402 269 I CB 0.925 38.929 38.000 0.007 0.000 1.399 269 I HN 0.164 nan 8.210 nan 0.000 0.535 270 K N 4.872 125.159 120.400 -0.189 0.000 2.057 270 K HA -0.080 4.240 4.320 0.000 0.000 0.207 270 K C 0.520 177.088 176.600 -0.053 0.000 1.049 270 K CA 1.382 57.545 56.287 -0.206 0.000 0.931 270 K CB 0.269 32.467 32.500 -0.504 0.000 0.714 270 K HN 0.664 nan 8.250 nan 0.000 0.440 271 E N 0.129 120.348 120.200 0.032 0.000 2.347 271 E HA 0.148 4.498 4.350 0.000 0.000 0.285 271 E C -2.065 174.690 176.600 0.259 0.000 0.925 271 E CA -0.583 55.941 56.400 0.206 0.000 0.779 271 E CB 1.191 31.113 29.700 0.370 0.000 1.233 271 E HN 0.001 nan 8.360 nan 0.000 0.414 272 L N 5.237 126.586 121.223 0.209 0.000 2.264 272 L HA 0.461 4.801 4.340 0.000 0.000 0.289 272 L C -1.531 175.443 176.870 0.173 0.000 1.044 272 L CA -0.437 54.523 54.840 0.200 0.000 0.807 272 L CB 1.402 43.562 42.059 0.167 0.000 1.192 272 L HN 0.374 nan 8.230 nan 0.000 0.425 273 V N 6.529 126.530 119.914 0.145 0.000 2.370 273 V HA 0.658 4.778 4.120 0.000 0.000 0.283 273 V C 0.072 176.166 176.094 0.000 0.000 1.023 273 V CA -0.235 62.056 62.300 -0.015 0.000 0.857 273 V CB 1.325 33.083 31.823 -0.108 0.000 0.985 273 V HN 0.712 nan 8.190 nan 0.000 0.443 274 V N 2.092 121.992 119.914 -0.024 0.000 3.156 274 V HA 0.951 5.071 4.120 0.000 0.000 0.311 274 V C -0.079 175.982 176.094 -0.055 0.000 1.208 274 V CA -0.322 61.970 62.300 -0.013 0.000 1.063 274 V CB 2.217 34.059 31.823 0.032 0.000 1.098 274 V HN 0.837 nan 8.190 nan 0.000 0.452 275 T N -0.872 113.654 114.554 -0.047 0.000 2.927 275 T HA 0.459 4.809 4.350 0.000 0.000 0.286 275 T C 0.243 174.936 174.700 -0.012 0.000 1.040 275 T CA -0.079 61.992 62.100 -0.048 0.000 1.010 275 T CB 1.425 70.259 68.868 -0.057 0.000 1.177 275 T HN 1.158 nan 8.240 nan 0.000 0.546 276 N N 0.141 118.838 118.700 -0.005 0.000 2.346 276 N HA 0.037 4.777 4.740 0.000 0.000 0.225 276 N C 1.343 176.872 175.510 0.032 0.000 1.144 276 N CA 0.206 53.263 53.050 0.011 0.000 0.837 276 N CB -0.323 38.167 38.487 0.006 0.000 1.069 276 N HN 0.656 nan 8.380 nan 0.000 0.487 277 S N -0.297 115.441 115.700 0.063 0.000 2.423 277 S HA 0.028 4.498 4.470 0.000 0.000 0.231 277 S C 0.744 175.405 174.600 0.102 0.000 1.014 277 S CA 0.210 58.491 58.200 0.136 0.000 0.965 277 S CB -0.280 63.098 63.200 0.297 0.000 0.785 277 S HN 0.354 nan 8.310 nan 0.000 0.495 278 I N 1.234 121.823 120.570 0.032 0.000 2.498 278 I HA 0.361 4.532 4.170 0.000 0.000 0.290 278 I C -0.301 175.795 176.117 -0.034 0.000 1.032 278 I CA -0.891 60.387 61.300 -0.038 0.000 1.073 278 I CB 2.135 40.041 38.000 -0.157 0.000 1.251 278 I HN 0.033 nan 8.210 nan 0.000 0.426 279 K N 6.067 126.448 120.400 -0.031 0.000 2.401 279 K HA 0.361 4.682 4.320 0.000 0.000 0.278 279 K C -0.641 175.934 176.600 -0.041 0.000 1.018 279 K CA -0.221 56.051 56.287 -0.025 0.000 0.981 279 K CB 0.762 33.252 32.500 -0.017 0.000 0.933 279 K HN 0.533 nan 8.250 nan 0.000 0.477 286 I N 2.601 123.006 120.570 -0.275 0.000 2.428 286 I HA 0.146 4.316 4.170 0.000 0.000 0.296 286 I C 1.395 177.542 176.117 0.050 0.000 0.985 286 I CA -0.629 60.571 61.300 -0.167 0.000 1.260 286 I CB 1.586 39.398 38.000 -0.313 0.000 1.389 286 I HN 0.645 nan 8.210 nan 0.000 0.484 287 E N 4.405 124.665 120.200 0.100 0.000 2.042 287 E HA 0.000 4.350 4.350 0.000 0.000 0.189 287 E C 0.306 177.032 176.600 0.209 0.000 0.974 287 E CA 1.036 57.520 56.400 0.140 0.000 0.806 287 E CB 0.202 29.947 29.700 0.075 0.000 0.769 287 E HN 0.488 nan 8.360 nan 0.000 0.451 288 R N 0.973 121.588 120.500 0.193 0.000 2.937 288 R HA 0.259 4.599 4.340 0.000 0.000 0.264 288 R C -0.417 176.025 176.300 0.236 0.000 1.334 288 R CA -0.314 55.885 56.100 0.166 0.000 1.516 288 R CB -0.089 30.271 30.300 0.101 0.000 1.187 288 R HN -0.031 nan 8.270 nan 0.000 0.609 289 F N -0.636 119.324 119.950 0.016 0.000 2.706 289 F HA 0.817 5.344 4.527 0.000 0.000 0.328 289 F C -1.201 174.579 175.800 -0.034 0.000 1.123 289 F CA -1.935 56.065 58.000 -0.000 0.000 0.978 289 F CB 1.554 40.544 39.000 -0.016 0.000 1.404 289 F HN -0.129 nan 8.300 nan 0.000 0.497 290 K N 1.300 121.374 120.400 -0.543 0.000 2.565 290 K HA 0.299 4.619 4.320 0.000 0.000 0.251 290 K C -2.054 174.318 176.600 -0.379 0.000 0.956 290 K CA -0.403 55.491 56.287 -0.655 0.000 0.809 290 K CB 1.888 34.052 32.500 -0.560 0.000 1.267 290 K HN 0.912 nan 8.250 nan 0.000 0.438 291 Q N 5.394 125.013 119.800 -0.301 0.000 2.325 291 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 291 Q C -0.975 174.919 176.000 -0.177 0.000 0.968 291 Q CA -0.735 55.011 55.803 -0.094 0.000 0.877 291 Q CB 0.879 29.674 28.738 0.094 0.000 1.253 291 Q HN 0.685 nan 8.270 nan 0.000 0.448 292 L N 1.680 122.790 121.223 -0.188 0.000 2.360 292 L HA 0.495 4.835 4.340 0.000 0.000 0.271 292 L C 0.101 176.913 176.870 -0.097 0.000 1.057 292 L CA -0.709 54.024 54.840 -0.177 0.000 0.803 292 L CB 1.843 43.772 42.059 -0.217 0.000 1.207 292 L HN 0.511 nan 8.230 nan 0.000 0.445 293 S N 0.149 115.804 115.700 -0.076 0.000 2.462 293 S HA 0.336 4.806 4.470 0.000 0.000 0.294 293 S C 0.478 175.054 174.600 -0.040 0.000 1.144 293 S CA -0.847 57.325 58.200 -0.047 0.000 1.088 293 S CB 1.460 64.637 63.200 -0.038 0.000 1.009 293 S HN 0.437 nan 8.310 nan 0.000 0.484 294 V N 3.808 123.707 119.914 -0.024 0.000 3.596 294 V HA 0.374 4.494 4.120 0.000 0.000 0.289 294 V C 1.826 177.912 176.094 -0.012 0.000 1.336 294 V CA 0.747 63.036 62.300 -0.019 0.000 1.137 294 V CB -0.797 31.026 31.823 0.001 0.000 0.966 294 V HN 0.825 nan 8.190 nan 0.000 0.428 295 G N 1.688 110.479 108.800 -0.014 0.000 2.491 295 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 295 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 295 G C -0.097 174.791 174.900 -0.020 0.000 1.180 295 G CA 1.450 46.542 45.100 -0.013 0.000 0.774 295 G HN 0.595 nan 8.290 nan 0.000 0.562 296 P HA -0.062 nan 4.420 nan 0.000 0.215 296 P C 2.032 179.314 177.300 -0.030 0.000 1.153 296 P CA 0.545 63.628 63.100 -0.028 0.000 0.853 296 P CB -0.089 31.593 31.700 -0.030 0.000 0.788 297 L N -0.986 120.215 121.223 -0.037 0.000 2.017 297 L HA -0.133 4.207 4.340 0.000 0.000 0.208 297 L C 2.144 178.996 176.870 -0.030 0.000 1.073 297 L CA 1.840 56.651 54.840 -0.048 0.000 0.745 297 L CB -1.303 40.716 42.059 -0.068 0.000 0.894 297 L HN -0.123 nan 8.230 nan 0.000 0.432 298 L N -0.819 120.396 121.223 -0.013 0.000 2.056 298 L HA -0.121 4.220 4.340 0.000 0.000 0.207 298 L C 2.684 179.547 176.870 -0.013 0.000 1.078 298 L CA 1.004 55.847 54.840 0.004 0.000 0.749 298 L CB -0.983 41.090 42.059 0.023 0.000 0.901 298 L HN 0.363 nan 8.230 nan 0.000 0.433 299 A N 0.259 123.063 122.820 -0.026 0.000 1.883 299 A HA -0.273 4.047 4.320 0.000 0.000 0.217 299 A C 2.206 179.763 177.584 -0.046 0.000 1.186 299 A CA 2.067 54.076 52.037 -0.047 0.000 0.624 299 A CB -0.505 18.470 19.000 -0.043 0.000 0.822 299 A HN 0.396 nan 8.150 nan 0.000 0.444 300 E N 0.247 120.432 120.200 -0.024 0.000 2.110 300 E HA -0.036 4.314 4.350 0.000 0.000 0.193 300 E C 1.936 178.538 176.600 0.004 0.000 0.988 300 E CA 1.517 57.912 56.400 -0.007 0.000 0.804 300 E CB -0.463 29.241 29.700 0.007 0.000 0.745 300 E HN 0.467 nan 8.360 nan 0.000 0.458 301 A N 0.505 123.328 122.820 0.006 0.000 1.902 301 A HA -0.114 4.206 4.320 0.000 0.000 0.217 301 A C 2.339 179.936 177.584 0.022 0.000 1.181 301 A CA 1.440 53.498 52.037 0.035 0.000 0.623 301 A CB -0.660 18.369 19.000 0.048 0.000 0.818 301 A HN 0.356 nan 8.150 nan 0.000 0.443 302 I N -0.418 120.126 120.570 -0.043 0.000 2.179 302 I HA -0.268 3.902 4.170 0.000 0.000 0.242 302 I C 2.314 178.341 176.117 -0.150 0.000 1.088 302 I CA 1.374 62.569 61.300 -0.174 0.000 1.357 302 I CB -0.339 37.460 38.000 -0.336 0.000 1.051 302 I HN 0.306 nan 8.210 nan 0.000 0.409 303 I N 0.439 120.955 120.570 -0.091 0.000 2.163 303 I HA -0.303 3.867 4.170 0.000 0.000 0.243 303 I C 2.702 178.838 176.117 0.030 0.000 1.085 303 I CA 1.524 62.807 61.300 -0.028 0.000 1.347 303 I CB -0.402 37.585 38.000 -0.021 0.000 1.044 303 I HN 0.143 nan 8.210 nan 0.000 0.408 304 R N -0.017 120.504 120.500 0.034 0.000 2.120 304 R HA -0.099 4.241 4.340 0.000 0.000 0.234 304 R C 2.279 178.625 176.300 0.077 0.000 1.123 304 R CA 1.049 57.181 56.100 0.054 0.000 0.975 304 R CB -0.439 29.903 30.300 0.069 0.000 0.866 304 R HN 0.245 nan 8.270 nan 0.000 0.446 305 V N 0.341 120.317 119.914 0.105 0.000 2.307 305 V HA -0.264 3.856 4.120 0.000 0.000 0.245 305 V C 2.351 178.559 176.094 0.190 0.000 1.045 305 V CA 1.748 64.142 62.300 0.157 0.000 1.024 305 V CB -0.690 31.269 31.823 0.228 0.000 0.651 305 V HN 0.445 nan 8.190 nan 0.000 0.449 306 H N 0.034 119.165 119.070 0.102 0.000 2.421 306 H HA -0.114 4.442 4.556 0.000 0.000 0.298 306 H C 2.048 177.416 175.328 0.067 0.000 1.087 306 H CA 1.471 57.590 56.048 0.119 0.000 1.330 306 H CB 0.450 30.241 29.762 0.047 0.000 1.388 306 H HN 0.450 nan 8.280 nan 0.000 0.526 307 E N 0.468 120.656 120.200 -0.020 0.000 2.447 307 E HA -0.042 4.308 4.350 0.000 0.000 0.195 307 E C 0.225 176.798 176.600 -0.045 0.000 1.028 307 E CA 0.127 56.486 56.400 -0.068 0.000 0.876 307 E CB 0.312 30.005 29.700 -0.012 0.000 0.885 307 E HN 0.515 nan 8.360 nan 0.000 0.500 308 Q N 0.737 120.533 119.800 -0.008 0.000 2.470 308 Q HA -0.197 4.144 4.340 0.000 0.000 0.290 308 Q C -0.399 175.603 176.000 0.005 0.000 1.353 308 Q CA 0.518 56.324 55.803 0.004 0.000 0.787 308 Q CB -1.886 26.844 28.738 -0.014 0.000 1.158 308 Q HN 0.370 nan 8.270 nan 0.000 0.426 309 Q N -0.080 119.729 119.800 0.015 0.000 2.252 309 Q HA 0.589 4.929 4.340 0.000 0.000 0.256 309 Q C -0.036 175.987 176.000 0.038 0.000 1.020 309 Q CA -0.651 55.157 55.803 0.009 0.000 0.913 309 Q CB 1.416 30.150 28.738 -0.007 0.000 1.286 309 Q HN 0.181 nan 8.270 nan 0.000 0.480 310 S N -0.289 115.439 115.700 0.045 0.000 2.531 310 S HA 0.084 4.554 4.470 0.000 0.000 0.279 310 S C 0.609 175.300 174.600 0.151 0.000 1.305 310 S CA -0.439 57.817 58.200 0.092 0.000 1.058 310 S CB 0.480 63.743 63.200 0.105 0.000 0.899 310 S HN 0.461 nan 8.310 nan 0.000 0.493 311 V N 4.993 125.002 119.914 0.157 0.000 2.878 311 V HA -0.044 4.076 4.120 0.000 0.000 0.250 311 V C 2.362 178.650 176.094 0.323 0.000 1.075 311 V CA 1.555 63.987 62.300 0.219 0.000 1.096 311 V CB -0.391 31.555 31.823 0.205 0.000 0.724 311 V HN 1.007 nan 8.190 nan 0.000 0.467 312 S N -0.515 115.326 115.700 0.235 0.000 2.507 312 S HA -0.229 4.241 4.470 0.000 0.000 0.235 312 S C 1.850 176.632 174.600 0.304 0.000 0.988 312 S CA 1.018 59.360 58.200 0.237 0.000 0.944 312 S CB -0.765 62.450 63.200 0.024 0.000 0.762 312 S HN 0.643 nan 8.310 nan 0.000 0.526 313 Y N 1.949 122.342 120.300 0.155 0.000 2.315 313 Y HA -0.009 4.541 4.550 0.000 0.000 0.288 313 Y C 1.574 177.542 175.900 0.113 0.000 1.154 313 Y CA 0.838 59.002 58.100 0.107 0.000 1.229 313 Y CB -0.322 38.176 38.460 0.063 0.000 0.980 313 Y HN 0.227 nan 8.280 nan 0.000 0.540 314 L N -0.827 120.464 121.223 0.114 0.000 2.478 314 L HA 0.000 4.340 4.340 0.000 0.000 0.223 314 L C 0.097 176.824 176.870 -0.237 0.000 1.140 314 L CA 0.729 55.510 54.840 -0.099 0.000 0.842 314 L CB -1.304 40.674 42.059 -0.134 0.000 0.953 314 L HN -0.002 nan 8.230 nan 0.000 0.452 315 F N 0.000 119.886 119.950 -0.106 0.000 2.286 315 F HA 0.000 4.527 4.527 0.000 0.000 0.279 315 F CA 0.000 57.945 58.000 -0.091 0.000 1.383 315 F CB 0.000 38.964 39.000 -0.061 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574