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 2wmr_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG EGAYGEVQLA VNRVTEEAVA VKIVDMXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRRE XXIQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPLK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.672 176.600 0.119 0.000 1.382 7 E CA 0.000 56.493 56.400 0.155 0.000 0.976 7 E CB 0.000 29.864 29.700 0.273 0.000 0.812 8 D N -1.212 119.257 120.400 0.114 0.000 2.339 8 D HA 0.131 2.711 4.640 -3.433 0.000 0.217 8 D C -0.197 175.976 176.300 -0.212 0.000 1.050 8 D CA -0.044 53.895 54.000 -0.102 0.000 0.856 8 D CB -0.197 40.459 40.800 -0.239 0.000 0.922 8 D HN 0.424 nan 8.370 nan 0.000 0.518 9 W N 1.255 122.571 121.300 0.027 0.000 2.478 9 W HA 0.448 3.145 4.660 -3.272 0.000 0.318 9 W C -0.388 176.125 176.519 -0.010 0.000 1.062 9 W CA -0.851 56.501 57.345 0.011 0.000 1.210 9 W CB 1.055 30.535 29.460 0.033 0.000 1.325 9 W HN -0.321 nan 8.180 nan 0.000 0.496 10 D N 2.606 123.110 120.400 0.173 0.000 2.233 10 D HA 0.287 2.867 4.640 -3.433 0.000 0.240 10 D C -0.254 176.095 176.300 0.082 0.000 1.074 10 D CA -0.463 53.592 54.000 0.092 0.000 0.838 10 D CB 1.400 42.221 40.800 0.035 0.000 1.124 10 D HN 0.178 nan 8.370 nan 0.000 0.475 11 L N 3.177 124.430 121.223 0.050 0.000 2.536 11 L HA 0.061 2.341 4.340 -3.433 0.000 0.282 11 L C 1.570 178.444 176.870 0.006 0.000 1.174 11 L CA -0.409 54.440 54.840 0.015 0.000 0.989 11 L CB 0.260 42.319 42.059 -0.001 0.000 1.311 11 L HN 0.262 nan 8.230 nan 0.000 0.455 12 V N 2.893 122.806 119.914 -0.001 0.000 2.261 12 V HA -0.181 1.879 4.120 -3.433 0.000 0.246 12 V C 0.872 176.962 176.094 -0.008 0.000 1.047 12 V CA 1.661 63.956 62.300 -0.009 0.000 1.015 12 V CB -0.453 31.355 31.823 -0.025 0.000 0.642 12 V HN 1.020 nan 8.190 nan 0.000 0.446 13 Q N -2.578 117.215 119.800 -0.011 0.000 2.578 13 Q HA 0.327 2.607 4.340 -3.433 0.000 0.284 13 Q C -1.108 174.894 176.000 0.003 0.000 0.960 13 Q CA -0.624 55.179 55.803 -0.000 0.000 0.809 13 Q CB 1.309 30.051 28.738 0.007 0.000 1.462 13 Q HN 0.032 nan 8.270 nan 0.000 0.392 14 T N 2.200 116.758 114.554 0.008 0.000 2.834 14 T HA 0.205 2.496 4.350 -3.433 0.000 0.298 14 T C 0.677 175.392 174.700 0.025 0.000 0.966 14 T CA 0.100 62.207 62.100 0.010 0.000 1.141 14 T CB 0.227 69.099 68.868 0.007 0.000 0.905 14 T HN 0.498 nan 8.240 nan 0.000 0.535 15 L N 2.498 123.742 121.223 0.034 0.000 2.286 15 L HA 0.380 2.661 4.340 -3.433 0.000 0.203 15 L C 1.388 178.279 176.870 0.035 0.000 1.068 15 L CA 0.156 55.031 54.840 0.059 0.000 0.811 15 L CB 0.140 42.260 42.059 0.102 0.000 0.989 15 L HN 0.697 nan 8.230 nan 0.000 0.467 16 G N -0.827 107.984 108.800 0.019 0.000 2.659 16 G HA2 0.638 2.538 3.960 -3.433 0.000 0.296 16 G HA3 0.638 2.538 3.960 -3.433 0.000 0.296 16 G C -1.503 173.394 174.900 -0.006 0.000 1.369 16 G CA 0.232 45.333 45.100 0.001 0.000 0.937 16 G HN 0.027 nan 8.290 nan 0.000 0.485 17 E N -1.427 118.764 120.200 -0.016 0.000 2.456 17 E HA 0.951 3.241 4.350 -3.433 0.000 0.276 17 E C 0.364 176.950 176.600 -0.023 0.000 0.981 17 E CA -0.119 56.272 56.400 -0.016 0.000 0.814 17 E CB 1.256 30.948 29.700 -0.013 0.000 1.382 17 E HN 2.624 nan 8.360 nan 0.000 0.459 18 G N -1.348 107.440 108.800 -0.020 0.000 2.712 18 G HA2 0.485 2.386 3.960 -3.433 0.000 0.683 18 G HA3 0.485 2.386 3.960 -3.433 0.000 0.683 18 G C 0.957 175.845 174.900 -0.020 0.000 1.320 18 G CA 1.492 46.579 45.100 -0.022 0.000 0.847 18 G HN 2.643 nan 8.290 nan 0.000 0.553 19 A N -1.998 120.809 122.820 -0.020 0.000 5.581 19 A HA 0.253 2.513 4.320 -3.433 0.000 0.286 19 A C 2.612 180.189 177.584 -0.012 0.000 2.048 19 A CA 3.810 55.836 52.037 -0.018 0.000 0.715 19 A CB -1.433 17.554 19.000 -0.022 0.000 1.192 19 A HN 2.952 nan 8.150 nan 0.000 0.364 20 Y N -1.200 119.094 120.300 -0.010 0.000 2.181 20 Y HA 0.362 2.853 4.550 -3.433 0.000 0.288 20 Y C 2.294 178.192 175.900 -0.004 0.000 1.146 20 Y CA 2.301 60.398 58.100 -0.006 0.000 1.164 20 Y CB -0.532 37.926 38.460 -0.003 0.000 0.982 20 Y HN 2.523 nan 8.280 nan 0.000 0.515 21 G N -0.215 108.582 108.800 -0.005 0.000 2.646 21 G HA2 0.461 2.361 3.960 -3.433 0.000 0.291 21 G HA3 0.461 2.361 3.960 -3.433 0.000 0.291 21 G C -1.216 173.679 174.900 -0.008 0.000 1.445 21 G CA -0.233 44.864 45.100 -0.005 0.000 0.814 21 G HN 0.471 nan 8.290 nan 0.000 0.495 22 E N 0.204 120.399 120.200 -0.009 0.000 2.390 22 E HA 0.367 2.658 4.350 -3.433 0.000 0.261 22 E C -0.689 175.905 176.600 -0.011 0.000 1.076 22 E CA -0.410 55.985 56.400 -0.009 0.000 0.905 22 E CB 1.766 31.461 29.700 -0.008 0.000 0.984 22 E HN 0.177 nan 8.360 nan 0.000 0.427 23 V N 2.849 122.759 119.914 -0.007 0.000 2.439 23 V HA 0.185 2.246 4.120 -3.433 0.000 0.282 23 V C 0.218 176.310 176.094 -0.004 0.000 1.039 23 V CA -0.463 61.834 62.300 -0.006 0.000 0.913 23 V CB 1.180 33.010 31.823 0.011 0.000 0.983 23 V HN 0.618 nan 8.190 nan 0.000 0.460 24 Q N 3.106 122.892 119.800 -0.024 0.000 2.387 24 Q HA 0.564 2.844 4.340 -3.433 0.000 0.273 24 Q C -1.236 174.743 176.000 -0.036 0.000 1.089 24 Q CA -1.119 54.669 55.803 -0.024 0.000 0.824 24 Q CB 3.082 31.797 28.738 -0.038 0.000 1.367 24 Q HN 0.566 nan 8.270 nan 0.000 0.443 25 L N 1.333 122.534 121.223 -0.036 0.000 2.265 25 L HA 0.598 2.878 4.340 -3.433 0.000 0.288 25 L C -1.124 175.699 176.870 -0.079 0.000 1.058 25 L CA 0.095 54.879 54.840 -0.094 0.000 0.809 25 L CB 0.758 42.722 42.059 -0.158 0.000 1.179 25 L HN 0.720 nan 8.230 nan 0.000 0.429 26 A N 5.122 127.902 122.820 -0.066 0.000 2.324 26 A HA 0.817 3.078 4.320 -3.433 0.000 0.330 26 A C -1.133 176.587 177.584 0.227 0.000 1.165 26 A CA -0.564 51.513 52.037 0.067 0.000 0.813 26 A CB 1.420 20.422 19.000 0.003 0.000 1.197 26 A HN 0.552 nan 8.150 nan 0.000 0.484 27 V N 2.909 122.977 119.914 0.256 0.000 2.588 27 V HA 0.295 2.355 4.120 -3.433 0.000 0.304 27 V C -0.111 175.984 176.094 0.002 0.000 1.042 27 V CA -1.064 61.337 62.300 0.168 0.000 0.877 27 V CB 1.887 33.718 31.823 0.014 0.000 0.996 27 V HN 0.938 nan 8.190 nan 0.000 0.425 28 N N 3.563 122.027 118.700 -0.395 0.000 2.405 28 N HA 0.126 2.806 4.740 -3.433 0.000 0.260 28 N C 1.183 176.441 175.510 -0.421 0.000 1.152 28 N CA 0.408 52.934 53.050 -0.873 0.000 0.948 28 N CB 1.530 39.190 38.487 -1.377 0.000 1.111 28 N HN 0.812 nan 8.380 nan 0.000 0.485 29 R N 2.728 123.041 120.500 -0.312 0.000 2.341 29 R HA -0.019 2.262 4.340 -3.433 0.000 0.213 29 R C 1.379 177.576 176.300 -0.172 0.000 1.082 29 R CA 1.535 57.525 56.100 -0.183 0.000 1.017 29 R CB -0.888 29.335 30.300 -0.127 0.000 0.860 29 R HN 0.510 nan 8.270 nan 0.000 0.473 30 V N -0.565 119.213 119.914 -0.226 0.000 2.695 30 V HA -0.081 1.979 4.120 -3.433 0.000 0.230 30 V C 2.885 178.885 176.094 -0.157 0.000 1.110 30 V CA 1.554 63.751 62.300 -0.173 0.000 1.159 30 V CB 0.223 31.941 31.823 -0.175 0.000 0.875 30 V HN 0.664 nan 8.190 nan 0.000 0.502 31 T N -1.918 112.520 114.554 -0.194 0.000 2.904 31 T HA -0.129 2.161 4.350 -3.433 0.000 0.267 31 T C 1.231 175.854 174.700 -0.129 0.000 1.059 31 T CA 1.511 63.524 62.100 -0.144 0.000 1.137 31 T CB -0.083 68.698 68.868 -0.145 0.000 0.879 31 T HN 0.535 nan 8.240 nan 0.000 0.467 32 E N 0.110 120.201 120.200 -0.181 0.000 4.129 32 E HA -0.174 2.116 4.350 -3.433 0.000 0.354 32 E C -0.599 175.956 176.600 -0.076 0.000 0.673 32 E CA 0.612 56.935 56.400 -0.129 0.000 1.347 32 E CB -1.870 27.783 29.700 -0.078 0.000 1.722 32 E HN 0.806 nan 8.360 nan 0.000 0.410 33 E N 0.486 120.642 120.200 -0.074 0.000 2.452 33 E HA 0.227 2.518 4.350 -3.433 0.000 0.261 33 E C -0.005 176.686 176.600 0.152 0.000 0.987 33 E CA 0.642 57.065 56.400 0.039 0.000 0.926 33 E CB 0.766 30.505 29.700 0.065 0.000 0.934 33 E HN 0.328 nan 8.360 nan 0.000 0.452 34 A N 2.885 125.795 122.820 0.151 0.000 2.306 34 A HA 0.578 2.839 4.320 -3.433 0.000 0.314 34 A C -0.211 177.486 177.584 0.188 0.000 1.164 34 A CA -0.600 51.511 52.037 0.123 0.000 0.822 34 A CB 0.890 19.824 19.000 -0.109 0.000 1.130 34 A HN 0.424 nan 8.150 nan 0.000 0.496 35 V N -1.746 118.249 119.914 0.135 0.000 3.182 35 V HA 0.962 3.022 4.120 -3.433 0.000 0.308 35 V C -0.108 176.006 176.094 0.034 0.000 1.240 35 V CA -0.500 61.879 62.300 0.131 0.000 1.063 35 V CB 1.289 33.101 31.823 -0.018 0.000 1.076 35 V HN 1.820 nan 8.190 nan 0.000 0.446 36 A N 0.927 123.815 122.820 0.113 0.000 2.312 36 A HA 0.880 3.140 4.320 -3.433 0.000 0.326 36 A C -0.650 176.864 177.584 -0.117 0.000 1.172 36 A CA -0.674 51.392 52.037 0.048 0.000 0.821 36 A CB 1.420 20.515 19.000 0.159 0.000 1.166 36 A HN 1.474 nan 8.150 nan 0.000 0.493 37 V N 2.902 122.707 119.914 -0.182 0.000 2.444 37 V HA 0.379 2.439 4.120 -3.433 0.000 0.294 37 V C -0.003 176.002 176.094 -0.148 0.000 1.022 37 V CA -0.677 61.436 62.300 -0.312 0.000 0.850 37 V CB 1.679 33.226 31.823 -0.459 0.000 0.992 37 V HN 0.894 nan 8.190 nan 0.000 0.426 38 K N 5.298 125.641 120.400 -0.096 0.000 2.265 38 K HA 0.559 2.819 4.320 -3.433 0.000 0.267 38 K C -1.249 175.338 176.600 -0.022 0.000 0.994 38 K CA -0.646 55.625 56.287 -0.025 0.000 0.860 38 K CB 1.101 33.619 32.500 0.030 0.000 1.099 38 K HN 0.476 nan 8.250 nan 0.000 0.448 39 I N 5.009 125.568 120.570 -0.019 0.000 2.339 39 I HA 0.293 2.403 4.170 -3.433 0.000 0.290 39 I C -0.267 175.853 176.117 0.005 0.000 0.994 39 I CA -0.976 60.319 61.300 -0.008 0.000 1.191 39 I CB 1.165 39.155 38.000 -0.017 0.000 1.343 39 I HN 0.202 nan 8.210 nan 0.000 0.458 40 V N 5.551 125.476 119.914 0.017 0.000 2.531 40 V HA 0.402 2.462 4.120 -3.433 0.000 0.301 40 V C -0.634 175.471 176.094 0.018 0.000 1.034 40 V CA -0.658 61.651 62.300 0.015 0.000 0.865 40 V CB 2.261 34.095 31.823 0.018 0.000 0.995 40 V HN 0.800 nan 8.190 nan 0.000 0.424 41 D N 4.680 125.087 120.400 0.012 0.000 2.408 41 D HA 0.586 3.166 4.640 -3.433 0.000 0.243 41 D C -0.363 175.942 176.300 0.009 0.000 1.075 41 D CA -0.629 53.378 54.000 0.013 0.000 0.832 41 D CB 1.738 42.544 40.800 0.010 0.000 1.162 41 D HN 0.340 nan 8.370 nan 0.000 0.515 52 I N 2.576 123.127 120.570 -0.032 0.000 2.439 52 I HA 0.028 2.139 4.170 -3.433 0.000 0.251 52 I C 1.644 177.723 176.117 -0.063 0.000 1.139 52 I CA 1.707 62.986 61.300 -0.036 0.000 1.438 52 I CB -0.048 37.941 38.000 -0.020 0.000 1.085 52 I HN 0.105 nan 8.210 nan 0.000 0.427 53 K N 0.326 120.692 120.400 -0.058 0.000 2.057 53 K HA -0.226 2.034 4.320 -3.433 0.000 0.206 53 K C 2.177 178.721 176.600 -0.092 0.000 1.050 53 K CA 1.684 57.927 56.287 -0.074 0.000 0.935 53 K CB -0.215 32.256 32.500 -0.049 0.000 0.715 53 K HN 0.268 nan 8.250 nan 0.000 0.439 54 K N 1.635 121.990 120.400 -0.076 0.000 2.103 54 K HA -0.177 2.084 4.320 -3.433 0.000 0.204 54 K C 2.027 178.568 176.600 -0.098 0.000 1.052 54 K CA 1.348 57.588 56.287 -0.079 0.000 0.945 54 K CB 0.105 32.571 32.500 -0.057 0.000 0.722 54 K HN 0.103 nan 8.250 nan 0.000 0.443 55 E N 0.563 120.710 120.200 -0.090 0.000 2.085 55 E HA -0.199 2.091 4.350 -3.433 0.000 0.194 55 E C 1.862 178.332 176.600 -0.217 0.000 0.994 55 E CA 1.535 57.879 56.400 -0.094 0.000 0.801 55 E CB -0.063 29.609 29.700 -0.048 0.000 0.743 55 E HN 0.388 nan 8.360 nan 0.000 0.453 56 I N 0.577 120.994 120.570 -0.255 0.000 2.202 56 I HA -0.301 1.809 4.170 -3.433 0.000 0.242 56 I C 2.855 178.725 176.117 -0.412 0.000 1.091 56 I CA 0.744 61.788 61.300 -0.427 0.000 1.368 56 I CB -0.456 37.296 38.000 -0.412 0.000 1.058 56 I HN 0.411 nan 8.210 nan 0.000 0.410 57 C N 1.619 120.773 119.300 -0.244 0.000 2.413 57 C HA -0.192 2.208 4.460 -3.433 0.000 0.278 57 C C 2.771 177.644 174.990 -0.195 0.000 1.224 57 C CA 0.967 59.883 59.018 -0.169 0.000 1.732 57 C CB -0.899 26.776 27.740 -0.108 0.000 2.050 57 C HN 0.409 nan 8.230 nan 0.000 0.463 58 I N 1.263 121.713 120.570 -0.200 0.000 2.163 58 I HA -0.225 1.885 4.170 -3.433 0.000 0.243 58 I C 2.477 178.388 176.117 -0.343 0.000 1.085 58 I CA 1.927 63.099 61.300 -0.213 0.000 1.347 58 I CB -0.747 37.159 38.000 -0.157 0.000 1.044 58 I HN 0.512 nan 8.210 nan 0.000 0.408 59 N N 1.119 119.526 118.700 -0.489 0.000 2.137 59 N HA -0.236 2.444 4.740 -3.433 0.000 0.190 59 N C 2.024 177.260 175.510 -0.456 0.000 1.017 59 N CA 2.198 54.860 53.050 -0.646 0.000 0.859 59 N CB -0.205 37.612 38.487 -1.116 0.000 1.002 59 N HN 0.411 nan 8.380 nan 0.000 0.428 60 K N 1.276 121.440 120.400 -0.392 0.000 2.152 60 K HA -0.066 2.194 4.320 -3.433 0.000 0.206 60 K C 2.009 178.599 176.600 -0.017 0.000 1.048 60 K CA 1.575 57.818 56.287 -0.073 0.000 0.933 60 K CB -0.788 31.700 32.500 -0.020 0.000 0.721 60 K HN 0.324 nan 8.250 nan 0.000 0.447 61 M N 0.150 119.706 119.600 -0.072 0.000 2.419 61 M HA 0.190 2.610 4.480 -3.433 0.000 0.264 61 M C 0.389 176.704 176.300 0.025 0.000 1.082 61 M CA 0.409 55.694 55.300 -0.025 0.000 1.119 61 M CB -0.166 32.403 32.600 -0.053 0.000 1.398 61 M HN 0.101 nan 8.290 nan 0.000 0.453 62 L N 1.360 122.580 121.223 -0.004 0.000 2.305 62 L HA 0.289 2.569 4.340 -3.433 0.000 0.281 62 L C -0.310 176.647 176.870 0.145 0.000 1.085 62 L CA -0.349 54.555 54.840 0.107 0.000 0.813 62 L CB 0.339 42.355 42.059 -0.072 0.000 1.157 62 L HN 0.112 nan 8.230 nan 0.000 0.436 63 N N 2.297 121.134 118.700 0.229 0.000 2.621 63 N HA 0.317 2.997 4.740 -3.433 0.000 0.271 63 N C -1.423 173.974 175.510 -0.188 0.000 1.181 63 N CA -0.387 52.693 53.050 0.050 0.000 0.805 63 N CB 0.669 39.205 38.487 0.082 0.000 1.351 63 N HN 0.589 nan 8.380 nan 0.000 0.539 64 H N 1.633 120.482 119.070 -0.368 0.000 3.085 64 H HA 0.140 2.635 4.556 -3.435 0.000 0.356 64 H C -0.017 175.183 175.328 -0.212 0.000 1.178 64 H CA -0.366 55.392 56.048 -0.484 0.000 1.214 64 H CB 1.714 30.879 29.762 -0.996 0.000 1.881 64 H HN 0.579 nan 8.280 nan 0.000 0.538 65 E N 2.609 122.467 120.200 -0.570 0.000 2.478 65 E HA -0.090 2.200 4.350 -3.433 0.000 0.198 65 E C -0.332 176.230 176.600 -0.063 0.000 1.046 65 E CA 0.726 56.967 56.400 -0.265 0.000 0.870 65 E CB -0.144 29.393 29.700 -0.271 0.000 0.818 65 E HN 0.528 nan 8.360 nan 0.000 0.527 66 N N 0.091 118.909 118.700 0.197 0.000 2.234 66 N HA 0.158 2.838 4.740 -3.433 0.000 0.227 66 N C -1.126 174.521 175.510 0.228 0.000 1.151 66 N CA -0.186 53.026 53.050 0.269 0.000 0.865 66 N CB 1.468 40.157 38.487 0.336 0.000 1.066 66 N HN -0.109 nan 8.380 nan 0.000 0.515 67 V N 1.073 121.112 119.914 0.208 0.000 2.656 67 V HA 0.285 2.345 4.120 -3.433 0.000 0.307 67 V C 0.311 176.500 176.094 0.157 0.000 1.051 67 V CA -1.043 61.388 62.300 0.219 0.000 0.893 67 V CB 2.266 34.243 31.823 0.256 0.000 0.999 67 V HN -0.190 nan 8.190 nan 0.000 0.426 68 V N 4.459 124.485 119.914 0.187 0.000 2.509 68 V HA -0.013 2.047 4.120 -3.433 0.000 0.297 68 V C 0.798 176.938 176.094 0.076 0.000 1.014 68 V CA 0.141 62.513 62.300 0.119 0.000 1.127 68 V CB -0.161 31.749 31.823 0.146 0.000 0.925 68 V HN 0.793 nan 8.190 nan 0.000 0.480 69 K N 4.401 124.773 120.400 -0.047 0.000 2.448 69 K HA 0.155 2.415 4.320 -3.433 0.000 0.278 69 K C -0.379 176.070 176.600 -0.253 0.000 1.009 69 K CA -0.042 56.145 56.287 -0.167 0.000 0.995 69 K CB 0.366 32.689 32.500 -0.295 0.000 0.917 69 K HN 0.549 nan 8.250 nan 0.000 0.481 70 F N 4.335 124.130 119.950 -0.258 0.000 2.334 70 F HA 0.170 2.724 4.527 -3.288 0.000 0.367 70 F C -0.008 175.709 175.800 -0.139 0.000 1.115 70 F CA -0.559 57.337 58.000 -0.174 0.000 1.116 70 F CB 0.307 39.273 39.000 -0.057 0.000 1.230 70 F HN 0.537 nan 8.300 nan 0.000 0.484 71 Y N 4.014 124.094 120.300 -0.367 0.000 2.220 71 Y HA 0.317 2.767 4.550 -3.499 0.000 0.291 71 Y C 1.656 177.206 175.900 -0.583 0.000 1.129 71 Y CA 0.464 58.355 58.100 -0.349 0.000 1.161 71 Y CB -0.698 37.650 38.460 -0.188 0.000 0.997 71 Y HN 0.652 nan 8.280 nan 0.000 0.522 72 G N -1.561 106.660 108.800 -0.965 0.000 2.359 72 G HA2 0.372 2.273 3.960 -3.433 0.000 0.293 72 G HA3 0.372 2.273 3.960 -3.433 0.000 0.293 72 G C -1.896 172.740 174.900 -0.441 0.000 1.300 72 G CA -0.572 44.093 45.100 -0.724 0.000 0.888 72 G HN 0.487 nan 8.290 nan 0.000 0.541 73 H N -3.202 115.760 119.070 -0.179 0.000 3.016 73 H HA 1.002 3.495 4.556 -3.439 0.000 0.362 73 H C -0.366 174.974 175.328 0.019 0.000 1.233 73 H CA -0.040 56.047 56.048 0.066 0.000 1.124 73 H CB 1.205 31.140 29.762 0.289 0.000 1.850 73 H HN 1.358 nan 8.280 nan 0.000 0.549 74 R N -0.192 120.394 120.500 0.143 0.000 2.698 74 R HA 0.915 3.195 4.340 -3.433 0.000 0.275 74 R C -1.041 175.365 176.300 0.177 0.000 1.001 74 R CA -0.626 55.513 56.100 0.065 0.000 0.896 74 R CB 0.703 31.021 30.300 0.029 0.000 1.218 74 R HN 1.268 nan 8.270 nan 0.000 0.462 75 R N 0.785 121.361 120.500 0.128 0.000 2.393 75 R HA 0.787 3.067 4.340 -3.433 0.000 0.315 75 R C 0.409 176.758 176.300 0.082 0.000 0.952 75 R CA 0.142 56.315 56.100 0.120 0.000 0.842 75 R CB 0.068 30.440 30.300 0.120 0.000 1.163 75 R HN 1.755 nan 8.270 nan 0.000 0.450 80 Q N 5.802 125.641 119.800 0.066 0.000 2.316 80 Q HA 0.667 2.947 4.340 -3.433 0.000 0.264 80 Q C -1.524 174.542 176.000 0.111 0.000 0.987 80 Q CA -0.221 55.645 55.803 0.105 0.000 0.852 80 Q CB 1.459 30.254 28.738 0.096 0.000 1.287 80 Q HN 0.561 nan 8.270 nan 0.000 0.448 81 Y N 3.273 123.670 120.300 0.163 0.000 2.331 81 Y HA 0.746 3.237 4.550 -3.433 0.000 0.338 81 Y C -1.465 174.600 175.900 0.275 0.000 0.992 81 Y CA -1.168 57.016 58.100 0.139 0.000 1.121 81 Y CB 1.097 39.618 38.460 0.102 0.000 1.184 81 Y HN 0.643 nan 8.280 nan 0.000 0.469 82 L N 4.174 125.512 121.223 0.192 0.000 2.322 82 L HA 0.650 2.930 4.340 -3.433 0.000 0.281 82 L C -0.719 176.270 176.870 0.199 0.000 1.014 82 L CA -1.100 53.946 54.840 0.342 0.000 0.815 82 L CB 1.421 43.686 42.059 0.344 0.000 1.247 82 L HN 0.724 nan 8.230 nan 0.000 0.421 83 F N 4.284 124.197 119.950 -0.060 0.000 2.391 83 F HA 0.574 4.971 4.527 -0.217 0.000 0.359 83 F C -0.008 175.773 175.800 -0.032 0.000 1.122 83 F CA -0.583 57.364 58.000 -0.088 0.000 1.120 83 F CB 0.739 39.636 39.000 -0.171 0.000 1.142 83 F HN 0.196 nan 8.300 nan 0.000 0.483 84 L N 2.141 123.459 121.223 0.158 0.000 2.341 84 L HA 0.388 2.668 4.340 -3.433 0.000 0.267 84 L C 0.083 177.003 176.870 0.084 0.000 1.009 84 L CA -1.126 53.745 54.840 0.053 0.000 0.819 84 L CB 1.838 43.964 42.059 0.111 0.000 1.323 84 L HN 0.530 nan 8.230 nan 0.000 0.425 85 E N 1.026 121.139 120.200 -0.146 0.000 2.502 85 E HA -0.145 2.145 4.350 -3.433 0.000 0.261 85 E C -1.519 175.213 176.600 0.220 0.000 0.974 85 E CA 0.058 56.506 56.400 0.080 0.000 0.936 85 E CB 0.508 30.187 29.700 -0.035 0.000 0.926 85 E HN 0.413 nan 8.360 nan 0.000 0.459 86 Y N 4.981 125.386 120.300 0.175 0.000 2.341 86 Y HA 0.290 2.777 4.550 -3.438 0.000 0.340 86 Y C -0.937 175.017 175.900 0.090 0.000 0.997 86 Y CA -1.145 57.024 58.100 0.115 0.000 1.149 86 Y CB 0.637 39.169 38.460 0.120 0.000 1.171 86 Y HN 0.466 nan 8.280 nan 0.000 0.494 87 C N 5.810 124.756 119.300 -0.590 0.000 2.203 87 C HA 0.210 2.610 4.460 -3.433 0.000 0.325 87 C C 1.532 176.042 174.990 -0.799 0.000 1.156 87 C CA -0.063 58.648 59.018 -0.511 0.000 1.597 87 C CB -0.921 26.682 27.740 -0.228 0.000 2.148 87 C HN 0.983 nan 8.230 nan 0.000 0.472 88 S N 1.726 116.985 115.700 -0.734 0.000 2.515 88 S HA -0.043 2.367 4.470 -3.433 0.000 0.231 88 S C 1.638 176.144 174.600 -0.156 0.000 0.987 88 S CA 1.123 59.064 58.200 -0.432 0.000 0.936 88 S CB -0.184 62.993 63.200 -0.039 0.000 0.766 88 S HN 0.906 nan 8.310 nan 0.000 0.528 89 G N 0.714 109.428 108.800 -0.143 0.000 2.920 89 G HA2 0.451 2.351 3.960 -3.433 0.000 0.208 89 G HA3 0.451 2.351 3.960 -3.433 0.000 0.208 89 G C 0.958 175.825 174.900 -0.054 0.000 1.159 89 G CA 0.075 45.141 45.100 -0.058 0.000 0.784 89 G HN 1.113 nan 8.290 nan 0.000 0.535 90 G N 0.568 109.317 108.800 -0.085 0.000 2.645 90 G HA2 -0.207 1.693 3.960 -3.433 0.000 0.246 90 G HA3 -0.207 1.693 3.960 -3.433 0.000 0.246 90 G C -0.049 174.818 174.900 -0.055 0.000 1.322 90 G CA 0.005 45.076 45.100 -0.048 0.000 0.898 90 G HN 0.884 nan 8.290 nan 0.000 0.573 91 E N -0.238 119.949 120.200 -0.022 0.000 2.242 91 E HA 0.581 2.872 4.350 -3.433 0.000 0.275 91 E C 1.388 177.970 176.600 -0.030 0.000 1.002 91 E CA -0.572 55.810 56.400 -0.030 0.000 0.841 91 E CB 1.850 31.548 29.700 -0.003 0.000 1.109 91 E HN 0.752 nan 8.360 nan 0.000 0.394 92 L N 2.775 123.932 121.223 -0.109 0.000 2.089 92 L HA -0.206 2.074 4.340 -3.433 0.000 0.213 92 L C 1.883 178.721 176.870 -0.053 0.000 1.079 92 L CA 1.809 56.538 54.840 -0.186 0.000 0.758 92 L CB -0.735 41.159 42.059 -0.275 0.000 0.891 92 L HN 0.881 nan 8.230 nan 0.000 0.433 93 F N 0.641 120.521 119.950 -0.117 0.000 2.106 93 F HA -0.348 2.120 4.527 -3.433 0.000 0.299 93 F C 1.852 177.620 175.800 -0.053 0.000 1.082 93 F CA 2.281 60.238 58.000 -0.072 0.000 1.244 93 F CB -0.262 38.700 39.000 -0.064 0.000 0.997 93 F HN 0.268 nan 8.300 nan 0.000 0.486 94 D N -0.388 120.014 120.400 0.002 0.000 2.328 94 D HA 0.012 2.592 4.640 -3.433 0.000 0.226 94 D C 1.491 177.744 176.300 -0.079 0.000 1.066 94 D CA 0.290 54.255 54.000 -0.058 0.000 0.861 94 D CB -0.054 40.777 40.800 0.052 0.000 0.912 94 D HN 0.330 nan 8.370 nan 0.000 0.521 95 R N 0.058 120.507 120.500 -0.086 0.000 2.397 95 R HA 0.286 2.566 4.340 -3.433 0.000 0.241 95 R C 0.449 176.715 176.300 -0.057 0.000 0.914 95 R CA -0.165 55.916 56.100 -0.032 0.000 1.071 95 R CB 0.910 31.229 30.300 0.032 0.000 1.116 95 R HN 0.178 nan 8.270 nan 0.000 0.524 96 I N 1.898 122.376 120.570 -0.153 0.000 2.330 96 I HA 0.177 2.287 4.170 -3.433 0.000 0.286 96 I C 0.401 176.397 176.117 -0.201 0.000 1.025 96 I CA -0.580 60.619 61.300 -0.168 0.000 1.197 96 I CB 1.276 39.145 38.000 -0.219 0.000 1.358 96 I HN -0.103 nan 8.210 nan 0.000 0.467 97 E N 8.621 128.742 120.200 -0.131 0.000 2.324 97 E HA 0.188 2.478 4.350 -3.433 0.000 0.271 97 E C -2.282 174.236 176.600 -0.137 0.000 1.028 97 E CA -1.676 54.651 56.400 -0.122 0.000 0.890 97 E CB 0.808 30.460 29.700 -0.080 0.000 1.004 97 E HN 0.247 nan 8.360 nan 0.000 0.431 98 P HA 0.032 nan 4.420 nan 0.000 0.267 98 P C -0.503 176.732 177.300 -0.109 0.000 1.205 98 P CA 0.555 63.574 63.100 -0.135 0.000 0.765 98 P CB 0.549 32.182 31.700 -0.113 0.000 0.828 99 D N 1.906 122.233 120.400 -0.121 0.000 2.911 99 D HA -0.159 2.421 4.640 -3.433 0.000 0.199 99 D C 0.521 176.757 176.300 -0.106 0.000 1.041 99 D CA 1.147 55.079 54.000 -0.114 0.000 1.013 99 D CB -1.003 39.744 40.800 -0.088 0.000 1.093 99 D HN 0.182 nan 8.370 nan 0.000 0.431 100 I N -1.772 118.737 120.570 -0.102 0.000 3.570 100 I HA 0.442 2.553 4.170 -3.433 0.000 0.270 100 I C 2.206 178.268 176.117 -0.091 0.000 1.162 100 I CA 1.634 62.883 61.300 -0.086 0.000 1.413 100 I CB -0.350 37.610 38.000 -0.067 0.000 1.437 100 I HN 0.367 nan 8.210 nan 0.000 0.457 101 G N 2.734 111.476 108.800 -0.098 0.000 2.826 101 G HA2 -0.188 1.712 3.960 -3.433 0.000 0.233 101 G HA3 -0.188 1.712 3.960 -3.433 0.000 0.233 101 G C -0.106 174.762 174.900 -0.054 0.000 1.296 101 G CA 0.198 45.244 45.100 -0.090 0.000 1.001 101 G HN 0.416 nan 8.290 nan 0.000 0.576 102 M N -1.458 118.126 119.600 -0.027 0.000 2.773 102 M HA 0.699 3.119 4.480 -3.433 0.000 0.270 102 M C -3.215 173.090 176.300 0.008 0.000 1.238 102 M CA -1.727 53.575 55.300 0.004 0.000 0.832 102 M CB 1.569 34.200 32.600 0.051 0.000 1.672 102 M HN 0.351 nan 8.290 nan 0.000 0.480 103 P HA 0.093 nan 4.420 nan 0.000 0.264 103 P C -0.042 177.273 177.300 0.026 0.000 1.193 103 P CA 0.249 63.354 63.100 0.008 0.000 0.763 103 P CB 0.610 32.307 31.700 -0.006 0.000 0.810 104 E N 4.860 125.090 120.200 0.050 0.000 2.114 104 E HA -0.219 2.071 4.350 -3.433 0.000 0.199 104 E C -0.814 175.849 176.600 0.106 0.000 1.008 104 E CA 1.686 58.159 56.400 0.120 0.000 0.810 104 E CB -0.984 28.814 29.700 0.164 0.000 0.739 104 E HN 0.407 nan 8.360 nan 0.000 0.456 105 P HA -0.127 nan 4.420 nan 0.000 0.217 105 P C 0.520 177.750 177.300 -0.117 0.000 1.150 105 P CA 1.391 64.457 63.100 -0.057 0.000 0.832 105 P CB -0.001 31.663 31.700 -0.061 0.000 0.787 106 D N -0.639 119.688 120.400 -0.122 0.000 2.144 106 D HA -0.083 2.498 4.640 -3.433 0.000 0.200 106 D C 1.975 178.139 176.300 -0.225 0.000 0.978 106 D CA 1.346 55.178 54.000 -0.280 0.000 0.833 106 D CB -0.597 40.076 40.800 -0.213 0.000 0.961 106 D HN 0.069 nan 8.370 nan 0.000 0.470 107 A N 0.971 123.810 122.820 0.032 0.000 1.902 107 A HA -0.227 2.033 4.320 -3.433 0.000 0.217 107 A C 2.157 179.868 177.584 0.212 0.000 1.181 107 A CA 1.504 53.660 52.037 0.198 0.000 0.623 107 A CB -0.612 18.502 19.000 0.190 0.000 0.818 107 A HN 0.186 nan 8.150 nan 0.000 0.443 108 Q N -0.544 119.298 119.800 0.071 0.000 2.016 108 Q HA -0.217 2.063 4.340 -3.433 0.000 0.200 108 Q C 2.397 178.165 176.000 -0.387 0.000 0.978 108 Q CA 1.675 57.317 55.803 -0.268 0.000 0.833 108 Q CB -0.196 28.156 28.738 -0.643 0.000 0.895 108 Q HN 0.695 nan 8.270 nan 0.000 0.427 109 R N -0.543 119.813 120.500 -0.241 0.000 2.094 109 R HA -0.193 2.087 4.340 -3.433 0.000 0.239 109 R C 2.078 178.383 176.300 0.009 0.000 1.137 109 R CA 1.957 57.978 56.100 -0.133 0.000 0.943 109 R CB -0.407 29.745 30.300 -0.247 0.000 0.850 109 R HN 0.220 nan 8.270 nan 0.000 0.433 110 F N 0.029 120.007 119.950 0.046 0.000 2.161 110 F HA -0.144 2.324 4.527 -3.432 0.000 0.300 110 F C 2.130 178.004 175.800 0.123 0.000 1.089 110 F CA 0.898 58.945 58.000 0.078 0.000 1.282 110 F CB -0.967 38.081 39.000 0.080 0.000 1.010 110 F HN 0.047 nan 8.300 nan 0.000 0.485 111 F N 0.208 120.262 119.950 0.174 0.000 2.171 111 F HA -0.188 2.280 4.527 -3.432 0.000 0.300 111 F C 2.592 178.493 175.800 0.168 0.000 1.090 111 F CA 1.766 59.853 58.000 0.145 0.000 1.293 111 F CB -0.784 38.318 39.000 0.170 0.000 1.013 111 F HN 0.068 nan 8.300 nan 0.000 0.486 112 H N -0.916 118.240 119.070 0.144 0.000 2.353 112 H HA -0.162 2.334 4.556 -3.433 0.000 0.300 112 H C 2.221 177.581 175.328 0.053 0.000 1.090 112 H CA 1.547 57.616 56.048 0.035 0.000 1.327 112 H CB -0.114 29.585 29.762 -0.106 0.000 1.383 112 H HN 0.367 nan 8.280 nan 0.000 0.508 113 Q N 0.096 120.017 119.800 0.202 0.000 2.119 113 Q HA -0.134 2.146 4.340 -3.433 0.000 0.201 113 Q C 2.289 178.343 176.000 0.091 0.000 0.972 113 Q CA 1.033 56.931 55.803 0.158 0.000 0.847 113 Q CB -0.055 28.794 28.738 0.186 0.000 0.903 113 Q HN 0.321 nan 8.270 nan 0.000 0.433 114 L N 0.208 121.452 121.223 0.035 0.000 2.046 114 L HA -0.181 2.099 4.340 -3.433 0.000 0.208 114 L C 2.103 178.895 176.870 -0.130 0.000 1.077 114 L CA 1.656 56.459 54.840 -0.062 0.000 0.747 114 L CB -0.345 41.655 42.059 -0.097 0.000 0.896 114 L HN 0.204 nan 8.230 nan 0.000 0.432 115 M N -0.410 119.081 119.600 -0.181 0.000 2.080 115 M HA -0.156 2.264 4.480 -3.433 0.000 0.260 115 M C 2.457 178.725 176.300 -0.054 0.000 1.068 115 M CA 1.890 57.099 55.300 -0.152 0.000 1.109 115 M CB -1.771 30.780 32.600 -0.081 0.000 1.342 115 M HN 0.456 nan 8.290 nan 0.000 0.405 116 A N 0.187 123.026 122.820 0.032 0.000 1.883 116 A HA -0.068 2.192 4.320 -3.433 0.000 0.217 116 A C 2.441 179.968 177.584 -0.095 0.000 1.186 116 A CA 2.181 54.254 52.037 0.059 0.000 0.624 116 A CB -1.549 17.562 19.000 0.185 0.000 0.822 116 A HN 0.520 nan 8.150 nan 0.000 0.444 117 G N -0.669 108.083 108.800 -0.080 0.000 2.446 117 G HA2 -0.161 1.739 3.960 -3.433 0.000 0.217 117 G HA3 -0.161 1.739 3.960 -3.433 0.000 0.217 117 G C 1.524 176.362 174.900 -0.104 0.000 1.168 117 G CA 1.430 46.438 45.100 -0.153 0.000 0.771 117 G HN 0.354 nan 8.290 nan 0.000 0.551 118 V N 0.301 120.135 119.914 -0.133 0.000 2.323 118 V HA -0.132 1.929 4.120 -3.433 0.000 0.244 118 V C 3.015 178.925 176.094 -0.307 0.000 1.041 118 V CA 1.257 63.405 62.300 -0.252 0.000 1.025 118 V CB -0.322 31.302 31.823 -0.332 0.000 0.656 118 V HN 0.235 nan 8.190 nan 0.000 0.451 119 V N -0.375 119.435 119.914 -0.173 0.000 2.278 119 V HA -0.362 1.698 4.120 -3.433 0.000 0.251 119 V C 2.232 178.334 176.094 0.013 0.000 1.062 119 V CA 2.841 65.106 62.300 -0.059 0.000 1.038 119 V CB -0.822 31.003 31.823 0.004 0.000 0.646 119 V HN 0.701 nan 8.190 nan 0.000 0.447 120 Y N 0.387 120.601 120.300 -0.144 0.000 2.070 120 Y HA -0.243 2.246 4.550 -3.435 0.000 0.280 120 Y C 2.270 178.170 175.900 -0.001 0.000 1.148 120 Y CA 1.852 59.880 58.100 -0.121 0.000 1.125 120 Y CB -0.445 37.778 38.460 -0.395 0.000 0.975 120 Y HN 0.134 nan 8.280 nan 0.000 0.492 121 L N -0.461 120.740 121.223 -0.036 0.000 1.990 121 L HA -0.343 1.937 4.340 -3.433 0.000 0.213 121 L C 2.530 179.517 176.870 0.195 0.000 1.072 121 L CA 2.136 57.002 54.840 0.043 0.000 0.755 121 L CB -0.974 41.243 42.059 0.264 0.000 0.889 121 L HN 0.433 nan 8.230 nan 0.000 0.432 122 H N -1.113 118.030 119.070 0.122 0.000 2.457 122 H HA -0.094 2.402 4.556 -3.434 0.000 0.294 122 H C 2.253 177.677 175.328 0.159 0.000 1.064 122 H CA 0.426 56.650 56.048 0.293 0.000 1.330 122 H CB -0.037 29.851 29.762 0.210 0.000 1.395 122 H HN 0.437 nan 8.280 nan 0.000 0.541 123 G N 1.550 110.422 108.800 0.120 0.000 2.432 123 G HA2 -0.174 1.726 3.960 -3.433 0.000 0.219 123 G HA3 -0.174 1.726 3.960 -3.433 0.000 0.219 123 G C 1.371 176.212 174.900 -0.098 0.000 1.135 123 G CA 0.808 45.908 45.100 0.001 0.000 0.767 123 G HN 0.536 nan 8.290 nan 0.000 0.550 124 I N -3.094 117.368 120.570 -0.179 0.000 3.736 124 I HA 0.575 2.685 4.170 -3.433 0.000 0.338 124 I C 1.137 177.157 176.117 -0.161 0.000 1.558 124 I CA -0.045 61.135 61.300 -0.199 0.000 1.147 124 I CB 0.065 37.894 38.000 -0.285 0.000 1.275 124 I HN 0.095 nan 8.210 nan 0.000 0.454 125 G N 2.281 110.958 108.800 -0.205 0.000 2.203 125 G HA2 -0.266 1.634 3.960 -3.433 0.000 0.263 125 G HA3 -0.266 1.634 3.960 -3.433 0.000 0.263 125 G C -0.012 174.780 174.900 -0.180 0.000 1.012 125 G CA 0.485 45.250 45.100 -0.558 0.000 0.749 125 G HN 0.596 nan 8.290 nan 0.000 0.512 126 I N 0.598 121.312 120.570 0.241 0.000 2.378 126 I HA 0.433 2.544 4.170 -3.433 0.000 0.291 126 I C 0.366 176.790 176.117 0.511 0.000 0.992 126 I CA -0.565 60.939 61.300 0.340 0.000 1.154 126 I CB 2.091 40.196 38.000 0.176 0.000 1.315 126 I HN 0.107 nan 8.210 nan 0.000 0.448 127 T N 4.021 118.822 114.554 0.413 0.000 2.794 127 T HA 0.198 2.488 4.350 -3.433 0.000 0.280 127 T C 0.892 175.748 174.700 0.261 0.000 0.987 127 T CA -0.288 61.961 62.100 0.248 0.000 0.993 127 T CB 0.837 69.702 68.868 -0.004 0.000 0.939 127 T HN 0.611 nan 8.240 nan 0.000 0.449 128 H N 4.683 123.863 119.070 0.184 0.000 2.333 128 H HA 0.067 2.563 4.556 -3.434 0.000 0.302 128 H C 1.517 176.865 175.328 0.034 0.000 1.075 128 H CA 1.943 58.044 56.048 0.087 0.000 1.348 128 H CB 0.217 29.966 29.762 -0.022 0.000 1.393 128 H HN 0.877 nan 8.280 nan 0.000 0.509 129 R N -0.932 119.695 120.500 0.211 0.000 3.603 129 R HA -0.179 2.101 4.340 -3.433 0.000 0.479 129 R C -0.436 175.956 176.300 0.153 0.000 0.745 129 R CA 1.377 57.555 56.100 0.131 0.000 1.476 129 R CB -1.376 28.954 30.300 0.051 0.000 2.147 129 R HN 0.344 nan 8.270 nan 0.000 0.447 130 D N 0.246 120.849 120.400 0.339 0.000 2.952 130 D HA 0.295 2.875 4.640 -3.433 0.000 0.373 130 D C -0.615 175.753 176.300 0.113 0.000 1.360 130 D CA -0.248 53.873 54.000 0.202 0.000 0.788 130 D CB 0.340 41.189 40.800 0.082 0.000 1.192 130 D HN 0.151 nan 8.370 nan 0.000 0.462 131 I N 2.357 122.915 120.570 -0.021 0.000 2.505 131 I HA 0.135 2.245 4.170 -3.433 0.000 0.287 131 I C 0.467 176.399 176.117 -0.308 0.000 1.104 131 I CA 0.570 61.712 61.300 -0.264 0.000 1.387 131 I CB 0.126 38.025 38.000 -0.168 0.000 1.404 131 I HN 0.091 nan 8.210 nan 0.000 0.528 132 K N 5.469 125.616 120.400 -0.422 0.000 2.607 132 K HA 0.445 2.705 4.320 -3.433 0.000 0.287 132 K C -2.907 173.482 176.600 -0.352 0.000 0.996 132 K CA -1.460 54.420 56.287 -0.679 0.000 0.876 132 K CB 1.289 33.059 32.500 -1.216 0.000 1.496 132 K HN -0.101 nan 8.250 nan 0.000 0.415 133 P HA -0.104 nan 4.420 nan 0.000 0.220 133 P C 0.196 177.465 177.300 -0.051 0.000 1.148 133 P CA 1.179 64.253 63.100 -0.043 0.000 0.803 133 P CB 0.150 31.936 31.700 0.143 0.000 0.782 134 E N -0.933 119.183 120.200 -0.140 0.000 2.265 134 E HA -0.106 2.184 4.350 -3.433 0.000 0.196 134 E C 1.063 177.572 176.600 -0.152 0.000 0.996 134 E CA 0.828 57.116 56.400 -0.186 0.000 0.832 134 E CB -0.650 28.877 29.700 -0.288 0.000 0.756 134 E HN 0.231 nan 8.360 nan 0.000 0.491 135 N N -0.221 118.374 118.700 -0.175 0.000 2.214 135 N HA 0.146 2.827 4.740 -3.433 0.000 0.214 135 N C -0.809 174.592 175.510 -0.181 0.000 1.132 135 N CA 0.094 53.046 53.050 -0.165 0.000 0.856 135 N CB 0.663 39.043 38.487 -0.178 0.000 1.020 135 N HN 0.098 nan 8.380 nan 0.000 0.509 136 L N 1.537 122.662 121.223 -0.164 0.000 2.295 136 L HA 0.460 2.740 4.340 -3.433 0.000 0.281 136 L C -0.248 176.535 176.870 -0.145 0.000 1.018 136 L CA -0.368 54.376 54.840 -0.161 0.000 0.841 136 L CB 1.320 43.273 42.059 -0.177 0.000 1.218 136 L HN -0.229 nan 8.230 nan 0.000 0.424 137 L N 3.834 124.989 121.223 -0.113 0.000 2.399 137 L HA 0.577 2.858 4.340 -3.433 0.000 0.265 137 L C -0.341 176.465 176.870 -0.107 0.000 1.089 137 L CA -0.718 54.061 54.840 -0.102 0.000 0.802 137 L CB 1.546 43.560 42.059 -0.076 0.000 1.180 137 L HN 0.439 nan 8.230 nan 0.000 0.454 138 L N 1.091 122.252 121.223 -0.104 0.000 2.341 138 L HA 0.350 2.630 4.340 -3.433 0.000 0.278 138 L C -0.365 176.465 176.870 -0.066 0.000 1.005 138 L CA -0.887 53.913 54.840 -0.066 0.000 0.818 138 L CB 1.792 43.819 42.059 -0.053 0.000 1.259 138 L HN 0.648 nan 8.230 nan 0.000 0.418 139 D N 1.480 121.864 120.400 -0.028 0.000 2.453 139 D HA 0.004 2.584 4.640 -3.433 0.000 0.282 139 D C 0.952 177.242 176.300 -0.016 0.000 1.222 139 D CA -0.298 53.676 54.000 -0.042 0.000 1.079 139 D CB 0.323 41.120 40.800 -0.005 0.000 1.128 139 D HN 0.570 nan 8.370 nan 0.000 0.568 140 E N -0.047 120.155 120.200 0.003 0.000 2.152 140 E HA -0.183 2.108 4.350 -3.433 0.000 0.192 140 E C 1.392 178.013 176.600 0.035 0.000 0.983 140 E CA 0.761 57.175 56.400 0.024 0.000 0.818 140 E CB -0.348 29.377 29.700 0.041 0.000 0.758 140 E HN 0.439 nan 8.360 nan 0.000 0.467 141 R N 0.876 121.399 120.500 0.038 0.000 2.391 141 R HA 0.038 2.318 4.340 -3.433 0.000 0.249 141 R C -0.455 175.882 176.300 0.062 0.000 0.957 141 R CA 0.266 56.390 56.100 0.040 0.000 1.093 141 R CB 0.039 30.358 30.300 0.031 0.000 1.156 141 R HN -0.009 nan 8.270 nan 0.000 0.526 142 D N 0.832 121.283 120.400 0.085 0.000 2.837 142 D HA -0.160 2.420 4.640 -3.433 0.000 0.230 142 D C -0.873 175.564 176.300 0.228 0.000 1.152 142 D CA 0.938 55.039 54.000 0.168 0.000 0.736 142 D CB -1.024 39.889 40.800 0.189 0.000 1.084 142 D HN 0.244 nan 8.370 nan 0.000 0.429 143 N N 0.526 119.306 118.700 0.135 0.000 2.514 143 N HA 0.307 2.987 4.740 -3.433 0.000 0.277 143 N C 0.404 175.983 175.510 0.115 0.000 1.126 143 N CA -0.350 52.780 53.050 0.133 0.000 0.978 143 N CB 1.191 39.721 38.487 0.072 0.000 1.106 143 N HN 0.342 nan 8.380 nan 0.000 0.461 144 L N 1.824 123.130 121.223 0.138 0.000 2.350 144 L HA 0.337 2.617 4.340 -3.433 0.000 0.275 144 L C -0.490 176.404 176.870 0.039 0.000 1.099 144 L CA -0.321 54.547 54.840 0.047 0.000 0.808 144 L CB 0.420 42.515 42.059 0.059 0.000 1.149 144 L HN 0.256 nan 8.230 nan 0.000 0.442 145 K N 6.911 127.311 120.400 -0.000 0.000 2.541 145 K HA 0.420 2.681 4.320 -3.433 0.000 0.250 145 K C -0.980 175.621 176.600 0.001 0.000 0.950 145 K CA -0.507 55.797 56.287 0.028 0.000 0.805 145 K CB 2.205 34.722 32.500 0.028 0.000 1.166 145 K HN 0.607 nan 8.250 nan 0.000 0.430 146 I N 1.726 122.315 120.570 0.031 0.000 2.533 146 I HA 0.006 2.116 4.170 -3.433 0.000 0.284 146 I C 0.801 176.910 176.117 -0.013 0.000 1.109 146 I CA 0.328 61.599 61.300 -0.048 0.000 1.412 146 I CB 0.798 38.780 38.000 -0.030 0.000 1.396 146 I HN 0.473 nan 8.210 nan 0.000 0.543 147 S N 5.016 120.638 115.700 -0.130 0.000 2.600 147 S HA 0.374 2.784 4.470 -3.433 0.000 0.300 147 S C -0.778 173.741 174.600 -0.135 0.000 1.087 147 S CA -0.457 57.702 58.200 -0.068 0.000 0.965 147 S CB 1.238 64.421 63.200 -0.029 0.000 1.089 147 S HN 0.775 nan 8.310 nan 0.000 0.496 148 D N 1.075 121.428 120.400 -0.079 0.000 4.844 148 D HA -0.173 2.407 4.640 -3.433 0.000 0.239 148 D C -0.711 175.365 176.300 -0.374 0.000 1.115 148 D CA 0.561 54.503 54.000 -0.096 0.000 1.241 148 D CB -0.996 39.764 40.800 -0.067 0.000 0.748 148 D HN 0.509 nan 8.370 nan 0.000 0.368 149 F N 1.087 120.985 119.950 -0.087 0.000 2.639 149 F HA 0.322 2.787 4.527 -3.436 0.000 0.302 149 F C 2.305 178.002 175.800 -0.172 0.000 1.097 149 F CA 0.161 58.054 58.000 -0.177 0.000 1.294 149 F CB 0.688 39.631 39.000 -0.094 0.000 1.027 149 F HN 0.417 nan 8.300 nan 0.000 0.550 150 G N 0.156 108.932 108.800 -0.040 0.000 2.479 150 G HA2 -0.178 1.723 3.960 -3.433 0.000 0.220 150 G HA3 -0.178 1.723 3.960 -3.433 0.000 0.220 150 G C 1.436 176.294 174.900 -0.069 0.000 1.115 150 G CA 0.770 45.844 45.100 -0.044 0.000 0.757 150 G HN 0.417 nan 8.290 nan 0.000 0.560 151 L N -0.018 121.125 121.223 -0.133 0.000 2.766 151 L HA 0.404 2.684 4.340 -3.433 0.000 0.242 151 L C 1.612 178.424 176.870 -0.097 0.000 1.136 151 L CA -0.416 54.358 54.840 -0.110 0.000 0.933 151 L CB 0.291 42.279 42.059 -0.118 0.000 1.241 151 L HN 0.191 nan 8.230 nan 0.000 0.522 152 A N 0.050 122.808 122.820 -0.104 0.000 2.466 152 A HA 0.422 2.682 4.320 -3.433 0.000 0.238 152 A C 0.189 177.802 177.584 0.047 0.000 1.074 152 A CA 0.609 52.654 52.037 0.013 0.000 0.774 152 A CB 0.500 19.619 19.000 0.200 0.000 1.015 152 A HN 0.114 nan 8.150 nan 0.000 0.498 153 T N 0.113 114.718 114.554 0.085 0.000 2.843 153 T HA 0.463 2.753 4.350 -3.433 0.000 0.302 153 T C -0.988 173.784 174.700 0.120 0.000 1.232 153 T CA -0.412 61.729 62.100 0.068 0.000 1.009 153 T CB 1.118 70.011 68.868 0.041 0.000 1.254 153 T HN 0.642 nan 8.240 nan 0.000 0.504 154 V N 4.518 124.474 119.914 0.070 0.000 2.530 154 V HA 0.339 2.399 4.120 -3.433 0.000 0.282 154 V C 0.620 176.780 176.094 0.111 0.000 1.048 154 V CA 0.156 62.497 62.300 0.068 0.000 0.997 154 V CB 0.574 32.394 31.823 -0.004 0.000 0.987 154 V HN 0.860 nan 8.190 nan 0.000 0.477 155 F N 3.136 123.088 119.950 0.004 0.000 2.767 155 F HA 0.539 3.005 4.527 -3.434 0.000 0.323 155 F C 0.562 176.368 175.800 0.011 0.000 1.091 155 F CA -0.465 57.529 58.000 -0.010 0.000 1.192 155 F CB 0.301 39.286 39.000 -0.026 0.000 1.056 155 F HN 0.318 nan 8.300 nan 0.000 0.571 156 R N 0.772 120.862 120.500 -0.683 0.000 2.533 156 R HA 0.403 2.683 4.340 -3.433 0.000 0.288 156 R C -2.491 173.703 176.300 -0.176 0.000 1.039 156 R CA -0.623 55.196 56.100 -0.468 0.000 0.909 156 R CB 1.873 31.751 30.300 -0.703 0.000 1.195 156 R HN 0.252 nan 8.270 nan 0.000 0.438 157 Y N 3.937 124.117 120.300 -0.200 0.000 2.470 157 Y HA 0.219 2.708 4.550 -3.435 0.000 0.341 157 Y C -0.450 175.390 175.900 -0.101 0.000 1.021 157 Y CA -0.694 57.323 58.100 -0.138 0.000 1.025 157 Y CB 1.596 39.992 38.460 -0.106 0.000 1.266 157 Y HN 0.815 nan 8.280 nan 0.000 0.448 158 N N 3.813 122.244 118.700 -0.448 0.000 2.721 158 N HA -0.308 2.373 4.740 -3.433 0.000 0.249 158 N C -0.067 175.364 175.510 -0.132 0.000 1.072 158 N CA 1.621 54.513 53.050 -0.263 0.000 0.710 158 N CB -1.254 37.153 38.487 -0.132 0.000 0.993 158 N HN 0.843 nan 8.380 nan 0.000 0.547 159 N N -1.784 116.831 118.700 -0.142 0.000 2.753 159 N HA -0.260 2.420 4.740 -3.433 0.000 0.251 159 N C -0.485 174.991 175.510 -0.057 0.000 1.097 159 N CA 1.430 54.423 53.050 -0.095 0.000 0.786 159 N CB -0.264 38.179 38.487 -0.074 0.000 1.137 159 N HN 0.510 nan 8.380 nan 0.000 0.566 160 R N 1.288 121.761 120.500 -0.045 0.000 2.393 160 R HA 0.412 2.693 4.340 -3.433 0.000 0.315 160 R C -0.818 175.474 176.300 -0.014 0.000 0.952 160 R CA -0.651 55.442 56.100 -0.011 0.000 0.842 160 R CB 0.931 31.238 30.300 0.012 0.000 1.163 160 R HN 0.315 nan 8.270 nan 0.000 0.450 161 E N 3.778 123.986 120.200 0.013 0.000 2.259 161 E HA 0.237 2.528 4.350 -3.433 0.000 0.281 161 E C -0.762 175.866 176.600 0.046 0.000 1.027 161 E CA -0.588 55.840 56.400 0.047 0.000 0.838 161 E CB 0.697 30.484 29.700 0.145 0.000 1.066 161 E HN 0.478 nan 8.360 nan 0.000 0.401 162 R N 4.812 125.340 120.500 0.047 0.000 2.295 162 R HA 0.350 2.630 4.340 -3.433 0.000 0.324 162 R C -0.193 176.097 176.300 -0.017 0.000 0.968 162 R CA -0.756 55.345 56.100 0.002 0.000 0.837 162 R CB 0.862 31.154 30.300 -0.012 0.000 1.133 162 R HN 0.495 nan 8.270 nan 0.000 0.450 163 L N 3.850 125.002 121.223 -0.119 0.000 2.483 163 L HA 0.129 2.409 4.340 -3.433 0.000 0.275 163 L C 0.407 177.109 176.870 -0.280 0.000 1.220 163 L CA 0.019 54.713 54.840 -0.245 0.000 0.833 163 L CB 0.007 41.868 42.059 -0.329 0.000 1.102 163 L HN 0.398 nan 8.230 nan 0.000 0.490 164 L N 1.876 122.824 121.223 -0.460 0.000 2.399 164 L HA 0.291 2.572 4.340 -3.433 0.000 0.265 164 L C 0.385 176.723 176.870 -0.885 0.000 1.089 164 L CA -0.264 54.241 54.840 -0.558 0.000 0.802 164 L CB 1.095 42.873 42.059 -0.468 0.000 1.180 164 L HN 0.752 nan 8.230 nan 0.000 0.454 165 N N -1.419 116.963 118.700 -0.530 0.000 2.066 165 N HA 0.055 2.735 4.740 -3.433 0.000 0.232 165 N C -0.386 175.063 175.510 -0.101 0.000 1.316 165 N CA -0.431 52.399 53.050 -0.367 0.000 0.847 165 N CB 0.254 38.612 38.487 -0.215 0.000 1.165 165 N HN 0.310 nan 8.380 nan 0.000 0.471 166 K N 0.694 121.060 120.400 -0.057 0.000 2.326 166 K HA 0.233 2.494 4.320 -3.433 0.000 0.275 166 K C -0.285 176.399 176.600 0.140 0.000 1.018 166 K CA 0.159 56.465 56.287 0.031 0.000 0.962 166 K CB 0.928 33.432 32.500 0.007 0.000 0.953 166 K HN 0.131 nan 8.250 nan 0.000 0.475 167 M N 3.151 122.818 119.600 0.113 0.000 2.105 167 M HA 0.156 2.577 4.480 -3.433 0.000 0.350 167 M C -0.742 175.596 176.300 0.062 0.000 1.308 167 M CA -0.303 55.061 55.300 0.107 0.000 1.108 167 M CB 0.446 33.079 32.600 0.055 0.000 1.622 167 M HN 0.684 nan 8.290 nan 0.000 0.468 168 C N 1.815 121.155 119.300 0.066 0.000 2.973 168 C HA 0.984 3.384 4.460 -3.433 0.000 0.329 168 C C 0.698 175.706 174.990 0.029 0.000 1.327 168 C CA 0.173 59.215 59.018 0.039 0.000 1.632 168 C CB 1.572 29.338 27.740 0.043 0.000 2.098 168 C HN 1.067 nan 8.230 nan 0.000 0.469 169 G N 0.958 109.773 108.800 0.026 0.000 2.500 169 G HA2 0.112 2.012 3.960 -3.433 0.000 0.209 169 G HA3 0.112 2.012 3.960 -3.433 0.000 0.209 169 G C -0.856 174.071 174.900 0.045 0.000 1.283 169 G CA -0.103 45.021 45.100 0.040 0.000 0.960 169 G HN 0.877 nan 8.290 nan 0.000 0.528 170 T N 1.012 115.620 114.554 0.090 0.000 2.879 170 T HA 0.536 2.827 4.350 -3.433 0.000 0.290 170 T C 1.699 176.503 174.700 0.174 0.000 0.993 170 T CA -0.222 61.954 62.100 0.127 0.000 0.975 170 T CB 1.679 70.640 68.868 0.155 0.000 0.981 170 T HN 0.633 nan 8.240 nan 0.000 0.439 171 L N 3.292 124.581 121.223 0.111 0.000 2.051 171 L HA -0.101 2.180 4.340 -3.433 0.000 0.214 171 L C -0.634 176.309 176.870 0.123 0.000 1.076 171 L CA 1.793 56.683 54.840 0.082 0.000 0.758 171 L CB -1.018 41.071 42.059 0.050 0.000 0.890 171 L HN 0.480 nan 8.230 nan 0.000 0.433 172 P HA -0.142 nan 4.420 nan 0.000 0.221 172 P C 0.797 178.048 177.300 -0.082 0.000 1.150 172 P CA 1.353 64.448 63.100 -0.008 0.000 0.800 172 P CB -0.013 31.552 31.700 -0.225 0.000 0.787 173 Y N -1.902 118.485 120.300 0.144 0.000 2.482 173 Y HA 0.115 2.607 4.550 -3.430 0.000 0.270 173 Y C 1.171 177.238 175.900 0.277 0.000 1.152 173 Y CA -0.354 57.862 58.100 0.194 0.000 1.292 173 Y CB -0.299 38.224 38.460 0.105 0.000 1.070 173 Y HN -0.310 nan 8.280 nan 0.000 0.528 174 V N 1.591 121.663 119.914 0.264 0.000 2.637 174 V HA 0.298 2.358 4.120 -3.433 0.000 0.296 174 V C 0.571 176.473 176.094 -0.320 0.000 1.046 174 V CA -0.864 61.451 62.300 0.025 0.000 1.066 174 V CB 0.583 32.370 31.823 -0.059 0.000 0.968 174 V HN 0.290 nan 8.190 nan 0.000 0.483 175 A N 8.420 130.858 122.820 -0.638 0.000 2.386 175 A HA 0.453 2.713 4.320 -3.433 0.000 0.248 175 A C -0.996 175.978 177.584 -1.017 0.000 1.082 175 A CA -0.994 50.217 52.037 -1.376 0.000 0.789 175 A CB 0.054 18.575 19.000 -0.798 0.000 1.025 175 A HN 0.711 nan 8.150 nan 0.000 0.490 176 P HA -0.204 nan 4.420 nan 0.000 0.216 176 P C 1.112 178.134 177.300 -0.463 0.000 1.153 176 P CA 1.572 64.251 63.100 -0.702 0.000 0.848 176 P CB -0.003 31.336 31.700 -0.602 0.000 0.787 177 E N 0.940 120.881 120.200 -0.432 0.000 2.160 177 E HA -0.193 2.097 4.350 -3.433 0.000 0.195 177 E C 2.166 178.499 176.600 -0.445 0.000 0.991 177 E CA 0.909 57.123 56.400 -0.311 0.000 0.810 177 E CB -1.485 28.093 29.700 -0.203 0.000 0.742 177 E HN 0.286 nan 8.360 nan 0.000 0.466 178 L N 0.268 121.054 121.223 -0.729 0.000 2.265 178 L HA -0.059 2.221 4.340 -3.433 0.000 0.215 178 L C 2.291 178.938 176.870 -0.371 0.000 1.117 178 L CA 0.743 55.036 54.840 -0.913 0.000 0.782 178 L CB 0.005 41.535 42.059 -0.882 0.000 0.914 178 L HN 0.091 nan 8.230 nan 0.000 0.441 179 L N -0.594 120.450 121.223 -0.297 0.000 2.354 179 L HA -0.021 2.259 4.340 -3.433 0.000 0.212 179 L C 2.082 178.886 176.870 -0.109 0.000 1.091 179 L CA 0.664 55.399 54.840 -0.176 0.000 0.828 179 L CB -0.100 41.843 42.059 -0.194 0.000 0.973 179 L HN 0.304 nan 8.230 nan 0.000 0.461 180 K N -0.694 119.638 120.400 -0.112 0.000 2.374 180 K HA 0.246 2.507 4.320 -3.433 0.000 0.202 180 K C 0.465 177.058 176.600 -0.011 0.000 1.040 180 K CA -0.217 56.036 56.287 -0.056 0.000 1.085 180 K CB 0.664 33.128 32.500 -0.060 0.000 0.873 180 K HN 0.068 nan 8.250 nan 0.000 0.539 181 R N 0.875 121.389 120.500 0.023 0.000 2.740 181 R HA 0.354 2.634 4.340 -3.433 0.000 0.282 181 R C 0.381 176.775 176.300 0.156 0.000 0.969 181 R CA -0.739 55.418 56.100 0.095 0.000 0.918 181 R CB 1.794 32.180 30.300 0.144 0.000 1.175 181 R HN -0.026 nan 8.270 nan 0.000 0.464 182 R N 0.859 121.411 120.500 0.087 0.000 2.090 182 R HA -0.020 2.260 4.340 -3.433 0.000 0.228 182 R C -0.149 176.147 176.300 -0.006 0.000 1.110 182 R CA 1.406 57.533 56.100 0.045 0.000 0.973 182 R CB 0.451 30.752 30.300 0.002 0.000 0.869 182 R HN 0.573 nan 8.270 nan 0.000 0.440 183 E N -1.102 119.083 120.200 -0.025 0.000 2.367 183 E HA 0.336 2.626 4.350 -3.433 0.000 0.273 183 E C -1.521 175.016 176.600 -0.104 0.000 0.903 183 E CA -0.733 55.521 56.400 -0.243 0.000 0.764 183 E CB 2.124 31.685 29.700 -0.230 0.000 1.252 183 E HN -0.022 nan 8.360 nan 0.000 0.446 184 F N -2.060 117.825 119.950 -0.109 0.000 2.678 184 F HA 0.401 2.868 4.527 -3.434 0.000 0.308 184 F C -0.472 175.247 175.800 -0.135 0.000 1.118 184 F CA -1.227 56.711 58.000 -0.103 0.000 0.959 184 F CB 0.659 39.627 39.000 -0.053 0.000 1.305 184 F HN 0.299 nan 8.300 nan 0.000 0.443 185 H N 1.156 120.332 119.070 0.177 0.000 2.815 185 H HA 0.364 2.860 4.556 -3.433 0.000 0.350 185 H C 0.703 176.086 175.328 0.093 0.000 1.080 185 H CA 0.742 56.842 56.048 0.087 0.000 1.433 185 H CB 1.847 31.646 29.762 0.060 0.000 1.432 185 H HN 0.949 nan 8.280 nan 0.000 0.592 186 A N 3.587 126.428 122.820 0.036 0.000 1.898 186 A HA -0.111 2.149 4.320 -3.433 0.000 0.214 186 A C 2.171 179.582 177.584 -0.288 0.000 1.183 186 A CA 1.082 53.029 52.037 -0.150 0.000 0.622 186 A CB -0.183 18.577 19.000 -0.400 0.000 0.824 186 A HN 0.801 nan 8.150 nan 0.000 0.444 187 E N -0.295 119.635 120.200 -0.450 0.000 2.038 187 E HA -0.154 2.136 4.350 -3.433 0.000 0.195 187 E C -0.669 175.927 176.600 -0.007 0.000 1.000 187 E CA 1.597 57.759 56.400 -0.398 0.000 0.803 187 E CB -0.889 28.611 29.700 -0.333 0.000 0.750 187 E HN 0.446 nan 8.360 nan 0.000 0.448 188 P HA -0.125 nan 4.420 nan 0.000 0.221 188 P C 1.254 178.654 177.300 0.167 0.000 1.145 188 P CA 0.856 64.034 63.100 0.130 0.000 0.795 188 P CB 0.121 31.895 31.700 0.124 0.000 0.775 189 V N 0.192 120.170 119.914 0.107 0.000 2.379 189 V HA -0.201 1.859 4.120 -3.433 0.000 0.245 189 V C 1.944 178.143 176.094 0.175 0.000 1.044 189 V CA 2.040 64.392 62.300 0.087 0.000 1.036 189 V CB -1.093 30.742 31.823 0.020 0.000 0.664 189 V HN 0.082 nan 8.190 nan 0.000 0.453 190 D N -0.083 120.417 120.400 0.167 0.000 2.178 190 D HA -0.116 2.464 4.640 -3.433 0.000 0.201 190 D C 2.148 178.574 176.300 0.210 0.000 0.980 190 D CA 1.012 55.135 54.000 0.206 0.000 0.842 190 D CB -0.190 40.786 40.800 0.293 0.000 0.948 190 D HN 0.282 nan 8.370 nan 0.000 0.472 191 V N 0.745 120.796 119.914 0.229 0.000 2.295 191 V HA -0.194 1.866 4.120 -3.433 0.000 0.246 191 V C 2.169 178.417 176.094 0.256 0.000 1.049 191 V CA 1.280 63.707 62.300 0.212 0.000 1.024 191 V CB -0.414 31.529 31.823 0.200 0.000 0.648 191 V HN 0.401 nan 8.190 nan 0.000 0.447 192 W N 1.570 122.940 121.300 0.116 0.000 2.333 192 W HA -0.272 2.328 4.660 -3.434 0.000 0.316 192 W C 2.829 179.429 176.519 0.134 0.000 1.215 192 W CA 2.793 60.212 57.345 0.123 0.000 1.278 192 W CB -0.694 28.824 29.460 0.097 0.000 1.154 192 W HN 0.498 nan 8.180 nan 0.000 0.486 193 S N -0.038 115.935 115.700 0.454 0.000 2.419 193 S HA -0.201 2.210 4.470 -3.433 0.000 0.233 193 S C 1.950 176.688 174.600 0.231 0.000 1.016 193 S CA 1.526 59.945 58.200 0.366 0.000 0.974 193 S CB -1.239 62.152 63.200 0.318 0.000 0.786 193 S HN 0.278 nan 8.310 nan 0.000 0.492 194 C N 1.671 121.084 119.300 0.189 0.000 2.440 194 C HA 0.176 2.576 4.460 -3.433 0.000 0.278 194 C C 3.049 178.195 174.990 0.259 0.000 1.295 194 C CA 0.259 59.404 59.018 0.212 0.000 1.738 194 C CB -1.848 25.996 27.740 0.174 0.000 1.987 194 C HN 0.767 nan 8.230 nan 0.000 0.492 195 G N 1.130 110.000 108.800 0.117 0.000 2.421 195 G HA2 -0.141 1.759 3.960 -3.433 0.000 0.216 195 G HA3 -0.141 1.759 3.960 -3.433 0.000 0.216 195 G C 1.399 176.198 174.900 -0.170 0.000 1.171 195 G CA 0.741 45.804 45.100 -0.062 0.000 0.775 195 G HN 0.390 nan 8.290 nan 0.000 0.543 196 I N 1.016 121.467 120.570 -0.198 0.000 2.248 196 I HA -0.142 1.968 4.170 -3.433 0.000 0.248 196 I C 2.903 178.967 176.117 -0.088 0.000 1.107 196 I CA 0.833 61.993 61.300 -0.233 0.000 1.373 196 I CB -1.129 36.763 38.000 -0.179 0.000 1.055 196 I HN 0.036 nan 8.210 nan 0.000 0.418 197 V N 0.703 120.679 119.914 0.103 0.000 2.358 197 V HA -0.237 1.823 4.120 -3.433 0.000 0.246 197 V C 2.515 178.638 176.094 0.048 0.000 1.047 197 V CA 1.253 63.640 62.300 0.145 0.000 1.035 197 V CB -0.582 31.344 31.823 0.171 0.000 0.658 197 V HN 0.304 nan 8.190 nan 0.000 0.452 198 L N 0.139 121.372 121.223 0.016 0.000 2.046 198 L HA -0.157 2.124 4.340 -3.433 0.000 0.208 198 L C 2.457 179.197 176.870 -0.215 0.000 1.077 198 L CA 2.491 57.251 54.840 -0.134 0.000 0.747 198 L CB -1.083 40.747 42.059 -0.381 0.000 0.896 198 L HN 0.362 nan 8.230 nan 0.000 0.432 199 T N -0.036 114.366 114.554 -0.253 0.000 2.684 199 T HA -0.204 2.086 4.350 -3.433 0.000 0.267 199 T C 1.913 176.427 174.700 -0.310 0.000 1.036 199 T CA 1.525 63.423 62.100 -0.336 0.000 1.148 199 T CB -0.644 67.944 68.868 -0.467 0.000 0.863 199 T HN 0.535 nan 8.240 nan 0.000 0.436 200 A N 1.358 124.035 122.820 -0.238 0.000 1.933 200 A HA -0.036 2.225 4.320 -3.433 0.000 0.218 200 A C 2.348 179.849 177.584 -0.138 0.000 1.175 200 A CA 1.462 53.389 52.037 -0.184 0.000 0.628 200 A CB -0.679 18.274 19.000 -0.077 0.000 0.814 200 A HN 0.460 nan 8.150 nan 0.000 0.444 201 M N -0.939 118.607 119.600 -0.091 0.000 2.229 201 M HA -0.013 2.407 4.480 -3.433 0.000 0.264 201 M C 1.514 177.769 176.300 -0.075 0.000 1.063 201 M CA 1.165 56.439 55.300 -0.043 0.000 1.114 201 M CB -0.257 32.366 32.600 0.038 0.000 1.387 201 M HN 0.351 nan 8.290 nan 0.000 0.420 202 L N -1.507 119.632 121.223 -0.140 0.000 2.585 202 L HA 0.184 2.465 4.340 -3.433 0.000 0.226 202 L C 1.741 178.512 176.870 -0.165 0.000 1.113 202 L CA 0.009 54.759 54.840 -0.150 0.000 0.876 202 L CB -0.043 41.886 42.059 -0.216 0.000 1.072 202 L HN 0.181 nan 8.230 nan 0.000 0.468 203 A N -1.203 121.496 122.820 -0.200 0.000 2.606 203 A HA 0.441 2.701 4.320 -3.433 0.000 0.230 203 A C 1.528 178.987 177.584 -0.208 0.000 1.279 203 A CA 0.527 52.429 52.037 -0.225 0.000 1.010 203 A CB 0.321 19.123 19.000 -0.331 0.000 1.271 203 A HN 0.288 nan 8.150 nan 0.000 0.584 204 G N 0.782 109.468 108.800 -0.189 0.000 2.233 204 G HA2 -0.264 1.636 3.960 -3.433 0.000 0.270 204 G HA3 -0.264 1.636 3.960 -3.433 0.000 0.270 204 G C -0.068 174.716 174.900 -0.193 0.000 1.011 204 G CA 1.216 46.209 45.100 -0.177 0.000 0.762 204 G HN 1.326 nan 8.290 nan 0.000 0.511 205 E N -1.211 118.841 120.200 -0.246 0.000 2.413 205 E HA 0.696 2.987 4.350 -3.433 0.000 0.277 205 E C -0.463 175.920 176.600 -0.362 0.000 0.958 205 E CA -1.449 54.794 56.400 -0.262 0.000 0.779 205 E CB 1.106 30.653 29.700 -0.256 0.000 1.278 205 E HN 0.155 nan 8.360 nan 0.000 0.456 206 L N 2.205 123.218 121.223 -0.350 0.000 2.326 206 L HA 0.318 2.599 4.340 -3.433 0.000 0.278 206 L C -1.511 175.006 176.870 -0.588 0.000 1.092 206 L CA -1.925 52.619 54.840 -0.493 0.000 0.810 206 L CB 0.939 42.741 42.059 -0.427 0.000 1.153 206 L HN 0.601 nan 8.230 nan 0.000 0.439 207 P HA -0.067 nan 4.420 nan 0.000 0.219 207 P C -0.921 176.144 177.300 -0.392 0.000 1.150 207 P CA 1.022 63.575 63.100 -0.912 0.000 0.814 207 P CB 0.120 30.889 31.700 -1.552 0.000 0.787 208 W N -2.692 118.557 121.300 -0.084 0.000 3.066 208 W HA 0.386 2.986 4.660 -3.433 0.000 0.330 208 W C 0.000 176.488 176.519 -0.051 0.000 1.253 208 W CA -0.836 56.500 57.345 -0.015 0.000 1.187 208 W CB -0.424 29.084 29.460 0.081 0.000 1.434 208 W HN -0.423 nan 8.180 nan 0.000 0.572 209 D N 0.510 121.078 120.400 0.279 0.000 2.117 209 D HA -0.111 2.469 4.640 -3.433 0.000 0.198 209 D C 0.518 176.927 176.300 0.182 0.000 0.982 209 D CA 1.733 55.826 54.000 0.155 0.000 0.828 209 D CB 0.250 41.113 40.800 0.104 0.000 0.967 209 D HN 0.537 nan 8.370 nan 0.000 0.464 210 Q N -1.012 118.912 119.800 0.206 0.000 2.578 210 Q HA 0.331 2.611 4.340 -3.433 0.000 0.284 210 Q C -3.157 172.707 176.000 -0.227 0.000 0.960 210 Q CA -1.605 54.240 55.803 0.070 0.000 0.809 210 Q CB 2.518 31.245 28.738 -0.018 0.000 1.462 210 Q HN -0.207 nan 8.270 nan 0.000 0.392 211 P HA 0.082 nan 4.420 nan 0.000 0.225 211 P C -0.831 175.978 177.300 -0.819 0.000 1.830 211 P CA 0.220 62.586 63.100 -1.223 0.000 1.051 211 P CB 0.065 31.065 31.700 -1.167 0.000 1.929 212 S N 0.067 115.526 115.700 -0.402 0.000 2.634 212 S HA 0.414 2.824 4.470 -3.433 0.000 0.296 212 S C 0.633 175.276 174.600 0.071 0.000 1.104 212 S CA -0.610 57.514 58.200 -0.128 0.000 0.920 212 S CB 1.589 64.732 63.200 -0.096 0.000 1.111 212 S HN -0.102 nan 8.310 nan 0.000 0.493 213 D N 1.634 122.077 120.400 0.073 0.000 2.178 213 D HA -0.063 2.517 4.640 -3.433 0.000 0.202 213 D C 2.126 178.454 176.300 0.048 0.000 0.974 213 D CA 1.731 55.775 54.000 0.073 0.000 0.841 213 D CB -0.526 40.294 40.800 0.034 0.000 0.953 213 D HN 0.690 nan 8.370 nan 0.000 0.478 214 S N -0.631 115.087 115.700 0.030 0.000 2.493 214 S HA -0.156 2.254 4.470 -3.433 0.000 0.243 214 S C 1.170 175.796 174.600 0.044 0.000 0.991 214 S CA 0.122 58.338 58.200 0.027 0.000 0.957 214 S CB -0.643 62.565 63.200 0.015 0.000 0.756 214 S HN 0.284 nan 8.310 nan 0.000 0.521 215 C N 2.173 121.510 119.300 0.062 0.000 2.265 215 C HA 0.524 2.925 4.460 -3.433 0.000 0.332 215 C C 1.684 176.748 174.990 0.123 0.000 1.248 215 C CA -0.666 58.406 59.018 0.091 0.000 1.727 215 C CB 0.563 28.356 27.740 0.088 0.000 2.348 215 C HN 0.659 nan 8.230 nan 0.000 0.519 216 Q N 3.159 123.028 119.800 0.116 0.000 2.061 216 Q HA -0.167 2.113 4.340 -3.433 0.000 0.204 216 Q C 1.722 177.822 176.000 0.167 0.000 0.984 216 Q CA 2.428 58.300 55.803 0.115 0.000 0.846 216 Q CB -0.008 28.789 28.738 0.098 0.000 0.902 216 Q HN 0.892 nan 8.270 nan 0.000 0.421 217 E N -1.034 119.308 120.200 0.236 0.000 2.085 217 E HA -0.184 2.106 4.350 -3.433 0.000 0.194 217 E C 1.669 178.573 176.600 0.508 0.000 0.994 217 E CA 1.360 57.977 56.400 0.362 0.000 0.801 217 E CB -0.522 29.418 29.700 0.400 0.000 0.743 217 E HN 0.467 nan 8.360 nan 0.000 0.453 218 Y N 1.096 121.534 120.300 0.229 0.000 2.200 218 Y HA -0.168 2.323 4.550 -3.432 0.000 0.290 218 Y C 2.188 178.117 175.900 0.049 0.000 1.137 218 Y CA 1.416 59.467 58.100 -0.082 0.000 1.163 218 Y CB -0.355 37.767 38.460 -0.565 0.000 0.988 218 Y HN -0.063 nan 8.280 nan 0.000 0.518 219 S N 0.213 115.895 115.700 -0.030 0.000 2.382 219 S HA -0.177 2.233 4.470 -3.433 0.000 0.228 219 S C 1.511 176.070 174.600 -0.069 0.000 1.027 219 S CA 1.391 59.522 58.200 -0.115 0.000 0.991 219 S CB -0.327 62.859 63.200 -0.022 0.000 0.823 219 S HN 0.527 nan 8.310 nan 0.000 0.469 220 D N 0.439 120.873 120.400 0.057 0.000 2.117 220 D HA -0.094 2.486 4.640 -3.433 0.000 0.198 220 D C 1.468 177.801 176.300 0.055 0.000 0.982 220 D CA 0.599 54.640 54.000 0.069 0.000 0.828 220 D CB -0.306 40.579 40.800 0.142 0.000 0.967 220 D HN 0.544 nan 8.370 nan 0.000 0.464 221 W N 2.054 123.332 121.300 -0.037 0.000 2.355 221 W HA -0.185 2.416 4.660 -3.432 0.000 0.309 221 W C 1.582 177.956 176.519 -0.241 0.000 1.206 221 W CA 1.029 58.286 57.345 -0.146 0.000 1.284 221 W CB -0.044 29.473 29.460 0.094 0.000 1.145 221 W HN -0.048 nan 8.180 nan 0.000 0.502 222 K N 0.377 120.547 120.400 -0.382 0.000 2.147 222 K HA -0.192 2.069 4.320 -3.433 0.000 0.205 222 K C 1.704 178.085 176.600 -0.366 0.000 1.049 222 K CA 1.835 57.843 56.287 -0.465 0.000 0.936 222 K CB -0.286 31.956 32.500 -0.431 0.000 0.722 222 K HN 0.256 nan 8.250 nan 0.000 0.446 223 E N 0.328 120.366 120.200 -0.270 0.000 2.481 223 E HA -0.008 2.283 4.350 -3.433 0.000 0.195 223 E C -0.213 176.255 176.600 -0.220 0.000 1.047 223 E CA 0.187 56.471 56.400 -0.195 0.000 0.867 223 E CB 0.243 29.877 29.700 -0.110 0.000 0.858 223 E HN 0.126 nan 8.360 nan 0.000 0.513 224 K N 0.091 120.290 120.400 -0.335 0.000 3.399 224 K HA -0.146 2.114 4.320 -3.433 0.000 0.298 224 K C -0.719 175.746 176.600 -0.226 0.000 1.326 224 K CA 0.316 56.396 56.287 -0.345 0.000 0.874 224 K CB -1.269 31.062 32.500 -0.282 0.000 1.403 224 K HN 0.035 nan 8.250 nan 0.000 0.492 225 K N 1.583 121.842 120.400 -0.234 0.000 2.408 225 K HA -0.000 2.260 4.320 -3.433 0.000 0.231 225 K C 1.272 177.635 176.600 -0.395 0.000 1.261 225 K CA 0.761 56.792 56.287 -0.425 0.000 1.193 225 K CB -0.138 32.089 32.500 -0.455 0.000 1.431 225 K HN 0.291 nan 8.250 nan 0.000 0.243 226 T N -2.552 111.897 114.554 -0.175 0.000 3.160 226 T HA -0.111 2.179 4.350 -3.433 0.000 0.257 226 T C 1.491 176.277 174.700 0.142 0.000 1.147 226 T CA 0.213 62.355 62.100 0.070 0.000 1.064 226 T CB -0.379 68.565 68.868 0.126 0.000 0.949 226 T HN 0.554 nan 8.240 nan 0.000 0.526 227 Y N 0.852 121.254 120.300 0.171 0.000 2.529 227 Y HA 0.545 3.036 4.550 -3.433 0.000 0.290 227 Y C 0.490 176.472 175.900 0.137 0.000 1.177 227 Y CA -1.438 56.739 58.100 0.127 0.000 1.305 227 Y CB -0.804 37.704 38.460 0.079 0.000 1.047 227 Y HN 0.165 nan 8.280 nan 0.000 0.522 228 L N 0.773 121.982 121.223 -0.023 0.000 2.400 228 L HA 0.309 2.590 4.340 -3.433 0.000 0.264 228 L C 0.108 177.024 176.870 0.077 0.000 1.061 228 L CA -1.109 53.780 54.840 0.081 0.000 0.799 228 L CB 0.371 42.444 42.059 0.024 0.000 1.240 228 L HN 0.031 nan 8.230 nan 0.000 0.461 229 N N 1.577 120.266 118.700 -0.019 0.000 2.525 229 N HA 0.159 2.839 4.740 -3.433 0.000 0.271 229 N C -1.818 173.437 175.510 -0.425 0.000 1.194 229 N CA -1.228 51.712 53.050 -0.182 0.000 0.964 229 N CB 1.000 39.399 38.487 -0.147 0.000 1.126 229 N HN 0.376 nan 8.380 nan 0.000 0.452 230 P HA 0.101 nan 4.420 nan 0.000 0.261 230 P C 0.512 177.483 177.300 -0.548 0.000 1.268 230 P CA 0.318 63.007 63.100 -0.684 0.000 0.833 230 P CB 0.054 31.247 31.700 -0.846 0.000 1.231 231 W N 2.733 123.975 121.300 -0.097 0.000 2.402 231 W HA -0.063 2.537 4.660 -3.433 0.000 0.286 231 W C 2.231 178.729 176.519 -0.035 0.000 1.221 231 W CA 0.767 58.072 57.345 -0.067 0.000 1.257 231 W CB -0.842 28.639 29.460 0.036 0.000 1.120 231 W HN 0.033 nan 8.180 nan 0.000 0.551 232 K N 1.166 121.646 120.400 0.134 0.000 2.283 232 K HA -0.042 2.218 4.320 -3.433 0.000 0.202 232 K C 1.344 177.965 176.600 0.035 0.000 1.048 232 K CA 1.176 57.524 56.287 0.102 0.000 0.948 232 K CB -0.420 32.143 32.500 0.105 0.000 0.742 232 K HN 0.135 nan 8.250 nan 0.000 0.458 233 K N 0.744 121.128 120.400 -0.026 0.000 2.487 233 K HA 0.183 2.444 4.320 -3.433 0.000 0.192 233 K C 0.134 176.700 176.600 -0.058 0.000 1.027 233 K CA 0.206 56.460 56.287 -0.055 0.000 1.054 233 K CB 0.160 32.596 32.500 -0.107 0.000 0.824 233 K HN 0.190 nan 8.250 nan 0.000 0.510 234 I N 1.511 122.060 120.570 -0.036 0.000 2.354 234 I HA 0.066 2.176 4.170 -3.433 0.000 0.292 234 I C -0.068 176.028 176.117 -0.034 0.000 0.989 234 I CA -0.958 60.305 61.300 -0.062 0.000 1.188 234 I CB 1.457 39.417 38.000 -0.068 0.000 1.342 234 I HN 0.001 nan 8.210 nan 0.000 0.457 235 D N 3.335 123.701 120.400 -0.057 0.000 2.390 235 D HA -0.076 2.505 4.640 -3.433 0.000 0.236 235 D C 1.391 177.673 176.300 -0.031 0.000 1.189 235 D CA 0.419 54.405 54.000 -0.025 0.000 0.887 235 D CB 1.035 41.832 40.800 -0.004 0.000 1.198 235 D HN 0.602 nan 8.370 nan 0.000 0.444 236 S N 1.780 117.489 115.700 0.015 0.000 2.423 236 S HA -0.145 2.265 4.470 -3.433 0.000 0.231 236 S C 1.865 176.484 174.600 0.030 0.000 1.014 236 S CA 0.714 58.936 58.200 0.036 0.000 0.965 236 S CB -0.334 62.896 63.200 0.050 0.000 0.785 236 S HN 0.526 nan 8.310 nan 0.000 0.495 237 A N 3.050 125.889 122.820 0.031 0.000 1.854 237 A HA 0.207 2.468 4.320 -3.433 0.000 0.214 237 A C 0.144 177.691 177.584 -0.061 0.000 1.192 237 A CA 1.099 53.187 52.037 0.085 0.000 0.611 237 A CB -1.640 17.512 19.000 0.253 0.000 0.832 237 A HN 0.542 nan 8.150 nan 0.000 0.442 238 P HA -0.112 nan 4.420 nan 0.000 0.217 238 P C 1.601 178.656 177.300 -0.408 0.000 1.150 238 P CA 0.630 63.182 63.100 -0.913 0.000 0.832 238 P CB -0.084 30.814 31.700 -1.337 0.000 0.787 239 L N -0.099 120.996 121.223 -0.213 0.000 2.079 239 L HA -0.101 2.179 4.340 -3.433 0.000 0.210 239 L C 2.203 179.114 176.870 0.068 0.000 1.081 239 L CA 1.885 56.694 54.840 -0.050 0.000 0.752 239 L CB -1.594 40.495 42.059 0.051 0.000 0.896 239 L HN -0.113 nan 8.230 nan 0.000 0.433 240 A N -0.845 122.034 122.820 0.098 0.000 1.902 240 A HA -0.198 2.062 4.320 -3.433 0.000 0.217 240 A C 2.231 179.896 177.584 0.134 0.000 1.181 240 A CA 1.793 53.928 52.037 0.162 0.000 0.623 240 A CB -0.931 18.133 19.000 0.106 0.000 0.818 240 A HN 0.461 nan 8.150 nan 0.000 0.443 241 L N -0.228 121.035 121.223 0.066 0.000 2.046 241 L HA -0.102 2.178 4.340 -3.433 0.000 0.208 241 L C 2.240 179.125 176.870 0.025 0.000 1.077 241 L CA 1.693 56.572 54.840 0.065 0.000 0.747 241 L CB -0.468 41.626 42.059 0.058 0.000 0.896 241 L HN 0.396 nan 8.230 nan 0.000 0.432 242 L N -1.340 119.848 121.223 -0.058 0.000 2.131 242 L HA -0.214 2.067 4.340 -3.433 0.000 0.210 242 L C 2.552 179.449 176.870 0.044 0.000 1.092 242 L CA 0.764 55.543 54.840 -0.100 0.000 0.759 242 L CB -0.849 41.091 42.059 -0.199 0.000 0.903 242 L HN 0.410 nan 8.230 nan 0.000 0.435 243 H N 0.453 119.616 119.070 0.155 0.000 2.421 243 H HA -0.106 2.390 4.556 -3.433 0.000 0.298 243 H C 2.038 177.425 175.328 0.099 0.000 1.087 243 H CA 1.230 57.362 56.048 0.141 0.000 1.330 243 H CB 0.251 29.997 29.762 -0.028 0.000 1.388 243 H HN 0.361 nan 8.280 nan 0.000 0.526 244 K N -0.205 120.307 120.400 0.187 0.000 2.262 244 K HA 0.073 2.334 4.320 -3.433 0.000 0.200 244 K C 2.117 178.796 176.600 0.132 0.000 1.049 244 K CA 0.339 56.709 56.287 0.139 0.000 0.979 244 K CB 0.599 33.168 32.500 0.114 0.000 0.773 244 K HN 0.174 nan 8.250 nan 0.000 0.474 245 I N 0.875 121.504 120.570 0.099 0.000 2.339 245 I HA -0.131 1.980 4.170 -3.433 0.000 0.245 245 I C 1.065 177.190 176.117 0.013 0.000 1.096 245 I CA 0.780 62.120 61.300 0.067 0.000 1.408 245 I CB 0.073 38.081 38.000 0.014 0.000 1.092 245 I HN 0.005 nan 8.210 nan 0.000 0.423 246 L N 2.318 123.486 121.223 -0.092 0.000 2.821 246 L HA 0.164 2.445 4.340 -3.433 0.000 0.239 246 L C -0.359 176.706 176.870 0.325 0.000 1.391 246 L CA -0.288 54.370 54.840 -0.303 0.000 1.231 246 L CB -0.474 41.292 42.059 -0.488 0.000 1.598 246 L HN -0.028 nan 8.230 nan 0.000 0.428 247 V N 0.631 120.773 119.914 0.381 0.000 2.432 247 V HA 0.021 2.082 4.120 -3.433 0.000 0.275 247 V C 1.388 177.792 176.094 0.516 0.000 1.043 247 V CA -0.120 62.413 62.300 0.388 0.000 0.925 247 V CB 1.830 33.798 31.823 0.242 0.000 0.985 247 V HN 0.525 nan 8.190 nan 0.000 0.466 248 E N 4.310 124.763 120.200 0.421 0.000 2.072 248 E HA -0.169 2.121 4.350 -3.433 0.000 0.191 248 E C 1.100 177.802 176.600 0.169 0.000 0.985 248 E CA 0.570 57.170 56.400 0.334 0.000 0.801 248 E CB 0.111 29.961 29.700 0.251 0.000 0.750 248 E HN 0.708 nan 8.360 nan 0.000 0.452 249 N N 1.235 120.021 118.700 0.144 0.000 2.405 249 N HA 0.003 2.683 4.740 -3.433 0.000 0.260 249 N C -1.867 173.714 175.510 0.119 0.000 1.152 249 N CA -1.691 51.418 53.050 0.099 0.000 0.948 249 N CB 1.317 39.850 38.487 0.076 0.000 1.111 249 N HN 0.034 nan 8.380 nan 0.000 0.485 250 P HA -0.058 nan 4.420 nan 0.000 0.225 250 P C 0.674 178.033 177.300 0.097 0.000 1.148 250 P CA 0.832 64.001 63.100 0.116 0.000 0.779 250 P CB 0.432 32.194 31.700 0.103 0.000 0.780 251 S N -0.307 115.441 115.700 0.080 0.000 2.446 251 S HA 0.110 2.520 4.470 -3.433 0.000 0.225 251 S C 2.048 176.680 174.600 0.054 0.000 1.016 251 S CA 0.867 59.098 58.200 0.051 0.000 0.943 251 S CB -0.402 62.827 63.200 0.047 0.000 0.786 251 S HN 0.193 nan 8.310 nan 0.000 0.508 252 A N 1.234 124.097 122.820 0.072 0.000 2.081 252 A HA 0.198 2.458 4.320 -3.433 0.000 0.214 252 A C 1.172 178.811 177.584 0.092 0.000 1.158 252 A CA -0.031 52.049 52.037 0.071 0.000 0.724 252 A CB -0.192 18.850 19.000 0.070 0.000 0.826 252 A HN 0.371 nan 8.150 nan 0.000 0.463 253 R N 0.479 121.053 120.500 0.123 0.000 2.640 253 R HA 0.176 2.456 4.340 -3.433 0.000 0.270 253 R C -0.001 176.370 176.300 0.118 0.000 1.024 253 R CA -0.098 56.094 56.100 0.154 0.000 1.085 253 R CB 0.060 30.485 30.300 0.209 0.000 0.963 253 R HN 0.457 nan 8.270 nan 0.000 0.426 254 I N 3.468 124.109 120.570 0.118 0.000 2.813 254 I HA -0.050 2.060 4.170 -3.433 0.000 0.287 254 I C 0.429 176.603 176.117 0.094 0.000 1.196 254 I CA 0.558 61.915 61.300 0.096 0.000 1.421 254 I CB 0.784 38.843 38.000 0.097 0.000 1.365 254 I HN 0.838 nan 8.210 nan 0.000 0.591 255 T N 4.380 118.977 114.554 0.072 0.000 2.927 255 T HA 0.373 2.664 4.350 -3.433 0.000 0.281 255 T C 1.391 176.122 174.700 0.052 0.000 0.998 255 T CA -0.742 61.399 62.100 0.069 0.000 1.019 255 T CB 1.427 70.329 68.868 0.056 0.000 1.061 255 T HN 0.531 nan 8.240 nan 0.000 0.518 256 I N 1.036 121.637 120.570 0.051 0.000 2.208 256 I HA -0.071 2.039 4.170 -3.433 0.000 0.245 256 I C -0.704 175.397 176.117 -0.026 0.000 1.097 256 I CA 1.109 62.412 61.300 0.005 0.000 1.363 256 I CB -1.402 36.602 38.000 0.006 0.000 1.051 256 I HN 0.528 nan 8.210 nan 0.000 0.413 257 P HA -0.126 nan 4.420 nan 0.000 0.218 257 P C 0.975 178.269 177.300 -0.011 0.000 1.149 257 P CA 1.390 64.490 63.100 -0.000 0.000 0.817 257 P CB -0.010 31.704 31.700 0.023 0.000 0.785 258 D N -1.150 119.251 120.400 0.002 0.000 2.194 258 D HA -0.015 2.565 4.640 -3.433 0.000 0.204 258 D C 1.939 178.233 176.300 -0.009 0.000 0.964 258 D CA 0.642 54.648 54.000 0.010 0.000 0.846 258 D CB -0.513 40.306 40.800 0.031 0.000 0.962 258 D HN 0.167 nan 8.370 nan 0.000 0.490 259 I N 0.814 121.361 120.570 -0.039 0.000 2.264 259 I HA -0.244 1.867 4.170 -3.433 0.000 0.248 259 I C 2.084 178.002 176.117 -0.331 0.000 1.111 259 I CA 1.038 62.283 61.300 -0.092 0.000 1.382 259 I CB -0.162 37.796 38.000 -0.070 0.000 1.060 259 I HN -0.087 nan 8.210 nan 0.000 0.418 260 K N 0.910 121.097 120.400 -0.354 0.000 2.442 260 K HA -0.136 2.124 4.320 -3.433 0.000 0.198 260 K C 1.328 177.903 176.600 -0.041 0.000 1.044 260 K CA 0.971 57.045 56.287 -0.356 0.000 0.948 260 K CB 0.017 32.442 32.500 -0.126 0.000 0.762 260 K HN 0.379 nan 8.250 nan 0.000 0.472 261 K N 0.572 120.970 120.400 -0.003 0.000 2.373 261 K HA 0.029 2.289 4.320 -3.433 0.000 0.202 261 K C -0.328 176.338 176.600 0.109 0.000 1.025 261 K CA -0.156 56.173 56.287 0.070 0.000 1.115 261 K CB 0.445 32.974 32.500 0.049 0.000 0.858 261 K HN 0.095 nan 8.250 nan 0.000 0.525 262 D N 1.218 121.700 120.400 0.137 0.000 2.382 262 D HA -0.010 2.570 4.640 -3.433 0.000 0.245 262 D C 1.254 177.702 176.300 0.247 0.000 1.120 262 D CA -0.127 53.991 54.000 0.195 0.000 0.890 262 D CB 1.078 42.019 40.800 0.234 0.000 1.201 262 D HN -0.036 nan 8.370 nan 0.000 0.433 263 R N 2.984 123.609 120.500 0.208 0.000 2.096 263 R HA -0.187 2.093 4.340 -3.433 0.000 0.240 263 R C 1.653 178.091 176.300 0.231 0.000 1.139 263 R CA 1.665 57.878 56.100 0.188 0.000 0.952 263 R CB -0.379 30.014 30.300 0.154 0.000 0.854 263 R HN 0.794 nan 8.270 nan 0.000 0.436 264 W N 0.167 121.540 121.300 0.123 0.000 2.381 264 W HA -0.207 2.392 4.660 -3.434 0.000 0.301 264 W C 1.813 178.420 176.519 0.146 0.000 1.205 264 W CA 1.428 58.832 57.345 0.099 0.000 1.285 264 W CB -0.596 28.899 29.460 0.057 0.000 1.133 264 W HN 0.171 nan 8.180 nan 0.000 0.521 265 Y N 1.547 121.928 120.300 0.134 0.000 2.256 265 Y HA -0.259 2.231 4.550 -3.434 0.000 0.288 265 Y C 1.819 177.744 175.900 0.043 0.000 1.155 265 Y CA 2.320 60.453 58.100 0.056 0.000 1.203 265 Y CB -0.470 38.169 38.460 0.297 0.000 0.980 265 Y HN -0.071 nan 8.280 nan 0.000 0.530 266 N N 0.399 119.184 118.700 0.142 0.000 2.280 266 N HA -0.001 2.679 4.740 -3.433 0.000 0.192 266 N C -0.195 175.284 175.510 -0.051 0.000 1.109 266 N CA 0.157 53.232 53.050 0.043 0.000 0.855 266 N CB 0.124 38.677 38.487 0.110 0.000 0.974 266 N HN 0.241 nan 8.380 nan 0.000 0.482 267 K N 2.554 122.877 120.400 -0.128 0.000 2.349 267 K HA 0.178 2.438 4.320 -3.433 0.000 0.288 267 K C -2.545 173.952 176.600 -0.172 0.000 1.058 267 K CA -1.416 54.792 56.287 -0.132 0.000 0.953 267 K CB 0.702 33.120 32.500 -0.137 0.000 0.997 267 K HN -0.150 nan 8.250 nan 0.000 0.477 268 P HA 0.087 nan 4.420 nan 0.000 0.271 268 P C -1.083 176.163 177.300 -0.089 0.000 1.216 268 P CA 0.007 63.051 63.100 -0.094 0.000 0.771 268 P CB 0.597 32.262 31.700 -0.059 0.000 0.864 269 L N 1.403 122.568 121.223 -0.097 0.000 2.410 269 L HA 0.624 2.905 4.340 -3.433 0.000 0.270 269 L C 0.855 177.692 176.870 -0.055 0.000 0.983 269 L CA -0.993 53.802 54.840 -0.076 0.000 0.822 269 L CB 1.815 43.811 42.059 -0.105 0.000 1.285 269 L HN 0.260 nan 8.230 nan 0.000 0.409 270 K N 0.000 120.381 120.400 -0.032 0.000 2.780 270 K HA 0.000 2.260 4.320 -3.433 0.000 0.191 270 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 270 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543