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 1u1f_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.558 174.600 -0.070 0.000 1.055 4 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 4 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 5 D N 1.487 121.841 120.400 -0.078 0.000 2.348 5 D HA 0.159 4.799 4.640 0.000 0.000 0.211 5 D C 0.920 177.108 176.300 -0.187 0.000 0.998 5 D CA 1.163 55.095 54.000 -0.113 0.000 0.873 5 D CB 0.504 41.255 40.800 -0.081 0.000 0.925 5 D HN 0.540 nan 8.370 nan 0.000 0.524 6 V N -3.074 116.736 119.914 -0.173 0.000 3.074 6 V HA 0.396 4.516 4.120 0.000 0.000 0.314 6 V C 0.774 176.755 176.094 -0.187 0.000 1.117 6 V CA -0.871 61.296 62.300 -0.221 0.000 1.014 6 V CB 1.363 33.125 31.823 -0.101 0.000 1.057 6 V HN -0.276 nan 8.190 nan 0.000 0.438 7 F N 0.486 120.361 119.950 -0.125 0.000 2.259 7 F HA 0.133 4.660 4.527 0.000 0.000 0.298 7 F C 1.976 177.465 175.800 -0.518 0.000 1.088 7 F CA 2.175 59.981 58.000 -0.324 0.000 1.358 7 F CB -0.553 38.214 39.000 -0.389 0.000 1.040 7 F HN 0.768 nan 8.300 nan 0.000 0.505 8 H N -2.538 116.569 119.070 0.061 0.000 2.735 8 H HA 0.261 4.817 4.556 -0.000 0.000 0.250 8 H C 1.927 177.241 175.328 -0.024 0.000 0.948 8 H CA 0.218 56.258 56.048 -0.013 0.000 1.137 8 H CB -0.043 29.640 29.762 -0.132 0.000 1.440 8 H HN -0.037 nan 8.280 nan 0.000 0.444 9 L N 0.125 121.366 121.223 0.031 0.000 2.291 9 L HA 0.118 4.458 4.340 0.000 0.000 0.214 9 L C 1.058 178.065 176.870 0.227 0.000 1.120 9 L CA 0.832 55.723 54.840 0.085 0.000 0.799 9 L CB -0.271 41.791 42.059 0.004 0.000 0.925 9 L HN 0.575 nan 8.230 nan 0.000 0.446 10 G N 1.216 110.092 108.800 0.126 0.000 2.246 10 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 10 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 10 G C -0.220 174.755 174.900 0.125 0.000 1.055 10 G CA 0.057 45.244 45.100 0.145 0.000 0.851 10 G HN 0.257 nan 8.290 nan 0.000 0.500 11 L N -0.084 121.172 121.223 0.055 0.000 2.370 11 L HA 0.825 5.165 4.340 0.000 0.000 0.266 11 L C 0.723 177.592 176.870 -0.002 0.000 1.002 11 L CA -0.630 54.228 54.840 0.030 0.000 0.818 11 L CB 2.403 44.481 42.059 0.032 0.000 1.325 11 L HN 0.342 nan 8.230 nan 0.000 0.418 12 T N -3.225 111.325 114.554 -0.007 0.000 2.949 12 T HA 0.370 4.720 4.350 0.000 0.000 0.287 12 T C 0.691 175.380 174.700 -0.018 0.000 1.034 12 T CA -0.873 61.215 62.100 -0.019 0.000 1.018 12 T CB 1.994 70.850 68.868 -0.019 0.000 1.135 12 T HN 0.503 nan 8.240 nan 0.000 0.532 13 K N 0.264 120.651 120.400 -0.022 0.000 2.147 13 K HA -0.099 4.221 4.320 0.000 0.000 0.205 13 K C 2.129 178.719 176.600 -0.018 0.000 1.049 13 K CA 1.096 57.371 56.287 -0.020 0.000 0.936 13 K CB -0.222 32.265 32.500 -0.021 0.000 0.722 13 K HN 0.518 nan 8.250 nan 0.000 0.446 14 N N 1.298 119.987 118.700 -0.018 0.000 2.104 14 N HA -0.167 4.573 4.740 0.000 0.000 0.190 14 N C 1.186 176.685 175.510 -0.018 0.000 1.024 14 N CA 1.288 54.328 53.050 -0.018 0.000 0.853 14 N CB -0.196 38.280 38.487 -0.017 0.000 1.008 14 N HN 0.224 nan 8.380 nan 0.000 0.424 15 D N 1.318 121.707 120.400 -0.018 0.000 2.182 15 D HA -0.104 4.536 4.640 0.000 0.000 0.201 15 D C 2.047 178.337 176.300 -0.018 0.000 0.986 15 D CA 0.524 54.512 54.000 -0.020 0.000 0.847 15 D CB -0.192 40.598 40.800 -0.016 0.000 0.942 15 D HN 0.289 nan 8.370 nan 0.000 0.467 16 L N -0.254 120.960 121.223 -0.014 0.000 2.217 16 L HA -0.055 4.285 4.340 0.000 0.000 0.211 16 L C 0.857 177.717 176.870 -0.016 0.000 1.107 16 L CA 0.640 55.471 54.840 -0.014 0.000 0.783 16 L CB -0.363 41.685 42.059 -0.018 0.000 0.919 16 L HN 0.116 nan 8.230 nan 0.000 0.442 17 Q N -0.598 119.192 119.800 -0.017 0.000 2.480 17 Q HA -0.263 4.077 4.340 0.000 0.000 0.265 17 Q C 0.922 176.913 176.000 -0.016 0.000 1.072 17 Q CA 0.377 56.171 55.803 -0.016 0.000 1.018 17 Q CB -1.587 27.142 28.738 -0.014 0.000 1.433 17 Q HN 0.751 nan 8.270 nan 0.000 0.513 18 G N -1.954 106.834 108.800 -0.019 0.000 2.141 18 G HA2 -0.190 3.770 3.960 0.000 0.000 0.231 18 G HA3 -0.190 3.770 3.960 0.000 0.000 0.231 18 G C 0.177 175.060 174.900 -0.027 0.000 0.984 18 G CA 0.167 45.254 45.100 -0.021 0.000 0.660 18 G HN 1.010 nan 8.290 nan 0.000 0.525 19 A N 0.243 123.045 122.820 -0.031 0.000 2.511 19 A HA 0.649 4.969 4.320 0.000 0.000 0.242 19 A C 1.464 179.010 177.584 -0.063 0.000 1.069 19 A CA 1.622 53.633 52.037 -0.043 0.000 0.763 19 A CB 0.304 19.280 19.000 -0.040 0.000 1.001 19 A HN 1.512 nan 8.150 nan 0.000 0.498 20 T N 0.235 114.742 114.554 -0.078 0.000 2.975 20 T HA 0.347 4.697 4.350 0.000 0.000 0.261 20 T C 0.180 174.780 174.700 -0.167 0.000 0.984 20 T CA 0.033 62.071 62.100 -0.103 0.000 0.911 20 T CB -0.323 68.504 68.868 -0.068 0.000 1.127 20 T HN 0.438 nan 8.240 nan 0.000 0.514 21 L N 1.876 123.007 121.223 -0.153 0.000 2.329 21 L HA 0.840 5.180 4.340 0.000 0.000 0.279 21 L C -1.147 175.604 176.870 -0.197 0.000 1.014 21 L CA -0.891 53.837 54.840 -0.187 0.000 0.814 21 L CB 1.690 43.684 42.059 -0.108 0.000 1.257 21 L HN 0.246 nan 8.230 nan 0.000 0.424 22 A N 5.854 128.506 122.820 -0.280 0.000 2.356 22 A HA 0.683 5.003 4.320 0.000 0.000 0.310 22 A C -0.951 176.596 177.584 -0.062 0.000 1.075 22 A CA -0.526 51.408 52.037 -0.172 0.000 0.746 22 A CB 0.978 19.842 19.000 -0.225 0.000 1.221 22 A HN 0.662 nan 8.150 nan 0.000 0.443 23 I N 2.649 123.219 120.570 -0.000 0.000 2.342 23 I HA 0.352 4.522 4.170 0.000 0.000 0.291 23 I C -0.201 175.960 176.117 0.073 0.000 1.010 23 I CA -0.558 60.763 61.300 0.035 0.000 1.308 23 I CB 1.702 39.712 38.000 0.017 0.000 1.400 23 I HN 0.451 nan 8.210 nan 0.000 0.488 24 V N 5.755 125.729 119.914 0.101 0.000 2.276 24 V HA 0.488 4.608 4.120 0.000 0.000 0.268 24 V C -2.494 173.650 176.094 0.083 0.000 1.032 24 V CA -1.885 60.489 62.300 0.122 0.000 0.810 24 V CB 0.311 32.247 31.823 0.189 0.000 1.060 24 V HN 0.465 nan 8.190 nan 0.000 0.446 25 P HA 0.325 nan 4.420 nan 0.000 0.276 25 P C 0.925 178.249 177.300 0.040 0.000 1.261 25 P CA 0.193 63.315 63.100 0.038 0.000 0.800 25 P CB 1.855 33.565 31.700 0.017 0.000 1.066 26 G N -0.442 108.371 108.800 0.022 0.000 2.459 26 G HA2 -0.057 3.903 3.960 0.000 0.000 0.213 26 G HA3 -0.057 3.903 3.960 0.000 0.000 0.213 26 G C 0.257 175.152 174.900 -0.008 0.000 1.155 26 G CA 0.372 45.479 45.100 0.010 0.000 0.811 26 G HN 0.484 nan 8.290 nan 0.000 0.534 27 D N 0.412 120.805 120.400 -0.012 0.000 2.316 27 D HA 0.299 4.939 4.640 0.000 0.000 0.245 27 D C -1.369 174.920 176.300 -0.019 0.000 1.171 27 D CA -2.413 51.572 54.000 -0.025 0.000 0.856 27 D CB 1.926 42.710 40.800 -0.028 0.000 1.090 27 D HN -0.067 nan 8.370 nan 0.000 0.476 28 P HA -0.113 nan 4.420 nan 0.000 0.217 28 P C 0.396 177.690 177.300 -0.011 0.000 1.148 28 P CA 0.925 64.024 63.100 -0.002 0.000 0.828 28 P CB 0.361 32.054 31.700 -0.011 0.000 0.783 29 D N -1.748 118.635 120.400 -0.029 0.000 2.317 29 D HA -0.046 4.594 4.640 0.000 0.000 0.211 29 D C 1.909 178.161 176.300 -0.079 0.000 0.966 29 D CA 0.553 54.525 54.000 -0.046 0.000 0.876 29 D CB -0.420 40.356 40.800 -0.039 0.000 0.927 29 D HN 0.136 nan 8.370 nan 0.000 0.519 30 R N 0.404 120.862 120.500 -0.069 0.000 2.236 30 R HA -0.011 4.329 4.340 0.000 0.000 0.208 30 R C 1.714 177.938 176.300 -0.126 0.000 1.036 30 R CA 0.227 56.277 56.100 -0.083 0.000 1.001 30 R CB 0.156 30.427 30.300 -0.048 0.000 0.896 30 R HN -0.003 nan 8.270 nan 0.000 0.464 31 V N 0.926 120.761 119.914 -0.131 0.000 2.287 31 V HA -0.273 3.847 4.120 0.000 0.000 0.248 31 V C 2.217 178.042 176.094 -0.449 0.000 1.053 31 V CA 2.235 64.430 62.300 -0.175 0.000 1.027 31 V CB -0.490 31.303 31.823 -0.049 0.000 0.646 31 V HN 0.446 nan 8.190 nan 0.000 0.447 32 E N 0.098 119.891 120.200 -0.677 0.000 2.110 32 E HA -0.249 4.101 4.350 0.000 0.000 0.193 32 E C 2.240 178.476 176.600 -0.605 0.000 0.988 32 E CA 1.276 57.021 56.400 -1.093 0.000 0.804 32 E CB -0.035 29.125 29.700 -0.901 0.000 0.745 32 E HN 0.583 nan 8.360 nan 0.000 0.458 33 K N 0.047 120.238 120.400 -0.348 0.000 2.097 33 K HA -0.118 4.202 4.320 0.000 0.000 0.206 33 K C 2.090 178.586 176.600 -0.173 0.000 1.049 33 K CA 1.304 57.463 56.287 -0.213 0.000 0.933 33 K CB -0.044 32.373 32.500 -0.139 0.000 0.717 33 K HN 0.221 nan 8.250 nan 0.000 0.442 34 I N 0.644 121.110 120.570 -0.172 0.000 2.233 34 I HA -0.207 3.963 4.170 0.000 0.000 0.243 34 I C 2.414 178.468 176.117 -0.106 0.000 1.093 34 I CA 0.932 62.166 61.300 -0.111 0.000 1.380 34 I CB -0.265 37.689 38.000 -0.077 0.000 1.067 34 I HN 0.105 nan 8.210 nan 0.000 0.413 35 A N 0.688 123.413 122.820 -0.159 0.000 1.972 35 A HA -0.091 4.229 4.320 0.000 0.000 0.219 35 A C 2.469 180.017 177.584 -0.060 0.000 1.169 35 A CA 1.603 53.596 52.037 -0.074 0.000 0.635 35 A CB -0.720 18.265 19.000 -0.025 0.000 0.810 35 A HN 0.419 nan 8.150 nan 0.000 0.446 36 A N -0.757 121.978 122.820 -0.142 0.000 2.067 36 A HA 0.061 4.381 4.320 0.000 0.000 0.219 36 A C 1.886 179.443 177.584 -0.045 0.000 1.158 36 A CA 1.121 53.107 52.037 -0.085 0.000 0.661 36 A CB -0.326 18.600 19.000 -0.123 0.000 0.801 36 A HN 0.383 nan 8.150 nan 0.000 0.452 37 L N -1.063 120.129 121.223 -0.051 0.000 2.291 37 L HA 0.084 4.424 4.340 0.000 0.000 0.214 37 L C 1.188 178.047 176.870 -0.019 0.000 1.120 37 L CA 1.157 55.976 54.840 -0.035 0.000 0.799 37 L CB -0.942 41.092 42.059 -0.042 0.000 0.925 37 L HN 0.462 nan 8.230 nan 0.000 0.446 38 M N -1.373 118.223 119.600 -0.007 0.000 2.679 38 M HA 0.231 4.711 4.480 0.000 0.000 0.287 38 M C -0.178 176.136 176.300 0.023 0.000 1.202 38 M CA -0.733 54.571 55.300 0.007 0.000 0.911 38 M CB 0.884 33.493 32.600 0.014 0.000 1.556 38 M HN -0.136 nan 8.290 nan 0.000 0.511 39 D N 0.963 121.378 120.400 0.024 0.000 2.283 39 D HA 0.163 4.803 4.640 0.000 0.000 0.248 39 D C -0.494 175.833 176.300 0.046 0.000 1.072 39 D CA -0.144 53.873 54.000 0.029 0.000 0.929 39 D CB 0.860 41.670 40.800 0.018 0.000 1.182 39 D HN 0.455 nan 8.370 nan 0.000 0.433 40 K N 0.259 120.688 120.400 0.048 0.000 3.730 40 K HA -0.138 4.182 4.320 0.000 0.000 0.276 40 K C -2.356 174.298 176.600 0.090 0.000 0.904 40 K CA 0.034 56.354 56.287 0.055 0.000 0.741 40 K CB -1.050 31.469 32.500 0.031 0.000 1.542 40 K HN 0.338 nan 8.250 nan 0.000 0.446 41 P HA 0.205 nan 4.420 nan 0.000 0.280 41 P C -0.552 176.901 177.300 0.256 0.000 1.244 41 P CA -0.254 63.026 63.100 0.299 0.000 0.784 41 P CB 1.636 33.565 31.700 0.381 0.000 0.913 42 V N 3.389 123.355 119.914 0.086 0.000 2.808 42 V HA 0.298 4.418 4.120 0.000 0.000 0.308 42 V C -0.324 175.222 176.094 -0.914 0.000 1.099 42 V CA -1.027 61.053 62.300 -0.367 0.000 0.920 42 V CB 2.459 34.165 31.823 -0.194 0.000 1.014 42 V HN 0.456 nan 8.190 nan 0.000 0.425 43 K N 4.772 124.302 120.400 -1.450 0.000 2.322 43 K HA 0.389 4.709 4.320 0.000 0.000 0.283 43 K C 0.104 176.334 176.600 -0.616 0.000 1.042 43 K CA -0.216 55.187 56.287 -1.474 0.000 0.958 43 K CB 1.169 32.979 32.500 -1.150 0.000 0.984 43 K HN 0.715 nan 8.250 nan 0.000 0.473 44 L N 2.026 123.006 121.223 -0.405 0.000 2.435 44 L HA 0.303 4.643 4.340 0.000 0.000 0.195 44 L C 0.512 177.310 176.870 -0.120 0.000 1.072 44 L CA 0.080 54.809 54.840 -0.186 0.000 0.833 44 L CB 0.304 42.309 42.059 -0.089 0.000 1.081 44 L HN 0.663 nan 8.230 nan 0.000 0.485 45 A N -0.983 121.784 122.820 -0.088 0.000 2.612 45 A HA 0.634 4.954 4.320 0.000 0.000 0.293 45 A C -1.179 176.354 177.584 -0.086 0.000 1.075 45 A CA -0.280 51.707 52.037 -0.084 0.000 0.680 45 A CB 1.815 20.836 19.000 0.035 0.000 1.279 45 A HN -0.121 nan 8.150 nan 0.000 0.411 46 S N 0.348 115.885 115.700 -0.272 0.000 2.775 46 S HA 0.650 5.120 4.470 0.000 0.000 0.277 46 S C -1.627 172.748 174.600 -0.375 0.000 1.156 46 S CA -0.279 57.818 58.200 -0.172 0.000 1.081 46 S CB 0.124 63.280 63.200 -0.072 0.000 1.054 46 S HN 0.763 nan 8.310 nan 0.000 0.482 47 H N 2.781 121.955 119.070 0.173 0.000 2.782 47 H HA 0.618 5.174 4.556 -0.000 0.000 0.347 47 H C 0.431 175.893 175.328 0.223 0.000 1.038 47 H CA -0.790 55.370 56.048 0.187 0.000 1.255 47 H CB 1.258 31.145 29.762 0.209 0.000 1.623 47 H HN 0.711 nan 8.280 nan 0.000 0.525 48 R N 0.710 121.350 120.500 0.233 0.000 3.835 48 R HA -0.236 4.104 4.340 0.000 0.000 0.455 48 R C 1.030 177.283 176.300 -0.078 0.000 0.241 48 R CA 1.737 57.882 56.100 0.075 0.000 1.439 48 R CB -0.698 29.663 30.300 0.102 0.000 0.987 48 R HN 0.849 nan 8.270 nan 0.000 0.570 49 E N 1.992 121.972 120.200 -0.366 0.000 2.489 49 E HA 0.006 4.356 4.350 0.000 0.000 0.193 49 E C -0.103 176.248 176.600 -0.415 0.000 1.057 49 E CA 0.657 56.804 56.400 -0.422 0.000 0.866 49 E CB 0.085 29.485 29.700 -0.501 0.000 0.916 49 E HN 0.342 nan 8.360 nan 0.000 0.500 50 F N 1.733 121.736 119.950 0.089 0.000 2.313 50 F HA 0.319 4.846 4.527 -0.000 0.000 0.369 50 F C 0.230 176.090 175.800 0.101 0.000 1.109 50 F CA -0.631 57.431 58.000 0.103 0.000 1.132 50 F CB 1.513 40.594 39.000 0.135 0.000 1.291 50 F HN -0.322 nan 8.300 nan 0.000 0.496 51 T N 2.043 116.736 114.554 0.232 0.000 2.779 51 T HA 0.469 4.819 4.350 0.000 0.000 0.280 51 T C -0.168 174.679 174.700 0.245 0.000 0.987 51 T CA -0.564 61.658 62.100 0.203 0.000 0.966 51 T CB 1.315 70.284 68.868 0.167 0.000 0.933 51 T HN 0.418 nan 8.240 nan 0.000 0.442 52 T N 3.265 117.962 114.554 0.239 0.000 2.824 52 T HA 0.517 4.867 4.350 0.000 0.000 0.282 52 T C -1.171 173.691 174.700 0.271 0.000 0.993 52 T CA -0.622 61.618 62.100 0.233 0.000 0.967 52 T CB 0.822 69.778 68.868 0.147 0.000 0.960 52 T HN 0.452 nan 8.240 nan 0.000 0.441 53 W N 1.754 123.069 121.300 0.025 0.000 2.781 53 W HA 0.649 5.309 4.660 -0.000 0.000 0.345 53 W C 0.137 176.660 176.519 0.007 0.000 1.085 53 W CA -1.062 56.291 57.345 0.013 0.000 1.198 53 W CB 1.369 30.834 29.460 0.009 0.000 1.423 53 W HN 0.367 nan 8.180 nan 0.000 0.532 54 R N 1.809 122.409 120.500 0.166 0.000 2.514 54 R HA 0.858 5.198 4.340 0.000 0.000 0.301 54 R C -0.686 175.697 176.300 0.137 0.000 0.962 54 R CA -0.350 55.813 56.100 0.106 0.000 0.882 54 R CB 1.369 31.683 30.300 0.025 0.000 1.143 54 R HN 0.633 nan 8.270 nan 0.000 0.452 55 A N 2.807 125.691 122.820 0.105 0.000 2.524 55 A HA 0.514 4.834 4.320 0.000 0.000 0.286 55 A C -1.449 176.163 177.584 0.047 0.000 1.203 55 A CA -0.684 51.408 52.037 0.093 0.000 0.736 55 A CB 1.809 20.871 19.000 0.104 0.000 1.322 55 A HN 0.713 nan 8.150 nan 0.000 0.424 56 E N -0.230 119.993 120.200 0.037 0.000 2.191 56 E HA 0.499 4.849 4.350 0.000 0.000 0.263 56 E C -2.099 174.508 176.600 0.012 0.000 0.881 56 E CA -0.569 55.843 56.400 0.019 0.000 0.757 56 E CB 1.937 31.646 29.700 0.016 0.000 1.147 56 E HN 0.401 nan 8.360 nan 0.000 0.414 57 L N 4.549 125.774 121.223 0.003 0.000 2.342 57 L HA 0.304 4.644 4.340 0.000 0.000 0.276 57 L C -0.896 175.970 176.870 -0.006 0.000 0.997 57 L CA -0.018 54.821 54.840 -0.003 0.000 0.838 57 L CB 0.990 43.045 42.059 -0.007 0.000 1.224 57 L HN 0.540 nan 8.230 nan 0.000 0.416 58 D N 4.459 124.855 120.400 -0.006 0.000 2.723 58 D HA -0.195 4.445 4.640 0.000 0.000 0.236 58 D C 1.071 177.367 176.300 -0.006 0.000 1.138 58 D CA 1.398 55.394 54.000 -0.007 0.000 0.676 58 D CB -0.970 39.824 40.800 -0.010 0.000 1.069 58 D HN 1.177 nan 8.370 nan 0.000 0.430 59 G N -0.334 108.464 108.800 -0.003 0.000 2.153 59 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 59 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 59 G C 0.205 175.103 174.900 -0.004 0.000 0.994 59 G CA 0.894 45.992 45.100 -0.003 0.000 0.698 59 G HN 0.486 nan 8.290 nan 0.000 0.521 60 K N 0.819 121.215 120.400 -0.005 0.000 2.378 60 K HA 0.462 4.782 4.320 0.000 0.000 0.252 60 K C -2.639 173.956 176.600 -0.007 0.000 0.931 60 K CA -2.136 54.146 56.287 -0.008 0.000 0.794 60 K CB 2.980 35.473 32.500 -0.012 0.000 1.181 60 K HN -0.019 nan 8.250 nan 0.000 0.425 61 P HA 0.087 nan 4.420 nan 0.000 0.271 61 P C -0.723 176.570 177.300 -0.011 0.000 1.216 61 P CA -0.256 62.840 63.100 -0.006 0.000 0.771 61 P CB 0.899 32.594 31.700 -0.009 0.000 0.864 62 V N 4.680 124.593 119.914 -0.001 0.000 2.841 62 V HA 0.364 4.484 4.120 0.000 0.000 0.310 62 V C 0.126 176.227 176.094 0.013 0.000 1.090 62 V CA -0.786 61.510 62.300 -0.007 0.000 0.930 62 V CB 2.505 34.325 31.823 -0.004 0.000 1.014 62 V HN 0.405 nan 8.190 nan 0.000 0.425 63 I N 3.847 124.416 120.570 -0.001 0.000 2.392 63 I HA 0.515 4.685 4.170 0.000 0.000 0.295 63 I C -0.316 175.830 176.117 0.047 0.000 0.985 63 I CA -0.490 60.827 61.300 0.028 0.000 1.221 63 I CB 1.937 39.938 38.000 0.000 0.000 1.366 63 I HN 0.280 nan 8.210 nan 0.000 0.467 64 V N 5.544 125.518 119.914 0.100 0.000 2.409 64 V HA 0.429 4.549 4.120 0.000 0.000 0.291 64 V C -0.412 175.767 176.094 0.141 0.000 1.020 64 V CA -0.510 61.851 62.300 0.101 0.000 0.848 64 V CB 2.005 33.878 31.823 0.083 0.000 0.990 64 V HN 0.892 nan 8.190 nan 0.000 0.430 65 C N 5.139 124.519 119.300 0.132 0.000 2.516 65 C HA 0.678 5.138 4.460 0.000 0.000 0.338 65 C C 0.479 175.573 174.990 0.173 0.000 1.132 65 C CA -0.410 58.710 59.018 0.170 0.000 1.310 65 C CB 0.955 28.799 27.740 0.173 0.000 1.898 65 C HN 1.048 nan 8.230 nan 0.000 0.452 66 S N 3.496 119.302 115.700 0.178 0.000 2.565 66 S HA 0.356 4.826 4.470 0.000 0.000 0.276 66 S C 0.963 175.691 174.600 0.214 0.000 1.326 66 S CA 0.432 58.717 58.200 0.142 0.000 1.045 66 S CB 1.345 64.594 63.200 0.081 0.000 0.918 66 S HN 1.058 nan 8.310 nan 0.000 0.505 67 T N -0.643 113.998 114.554 0.146 0.000 3.015 67 T HA 0.516 4.866 4.350 0.000 0.000 0.250 67 T C 1.207 175.928 174.700 0.035 0.000 1.057 67 T CA 0.318 62.528 62.100 0.183 0.000 1.066 67 T CB -0.931 68.011 68.868 0.124 0.000 0.959 67 T HN 1.967 nan 8.240 nan 0.000 0.488 68 G N 1.456 110.226 108.800 -0.050 0.000 2.796 68 G HA2 -0.105 3.855 3.960 0.000 0.000 0.571 68 G HA3 -0.105 3.855 3.960 0.000 0.000 0.571 68 G C -0.607 174.264 174.900 -0.048 0.000 1.370 68 G CA -0.553 44.483 45.100 -0.107 0.000 0.856 68 G HN 0.648 nan 8.290 nan 0.000 0.538 69 I N 2.074 122.611 120.570 -0.055 0.000 2.416 69 I HA 0.510 4.680 4.170 0.000 0.000 0.288 69 I C 1.138 177.244 176.117 -0.017 0.000 1.051 69 I CA 1.236 62.520 61.300 -0.028 0.000 1.375 69 I CB 0.615 38.594 38.000 -0.035 0.000 1.407 69 I HN 1.998 nan 8.210 nan 0.000 0.516 70 G N 3.875 112.675 108.800 -0.001 0.000 2.629 70 G HA2 -0.058 3.902 3.960 0.000 0.000 0.686 70 G HA3 -0.058 3.902 3.960 0.000 0.000 0.686 70 G C 0.500 175.404 174.900 0.006 0.000 1.232 70 G CA -0.491 44.610 45.100 0.002 0.000 0.803 70 G HN 0.921 nan 8.290 nan 0.000 0.638 71 G N 0.550 109.351 108.800 0.003 0.000 2.440 71 G HA2 0.052 4.012 3.960 0.000 0.000 0.218 71 G HA3 0.052 4.012 3.960 0.000 0.000 0.218 71 G C 0.164 175.071 174.900 0.013 0.000 1.154 71 G CA 2.108 47.210 45.100 0.002 0.000 0.767 71 G HN 0.692 nan 8.290 nan 0.000 0.552 72 P HA -0.148 nan 4.420 nan 0.000 0.214 72 P C 2.427 179.759 177.300 0.054 0.000 1.163 72 P CA 2.499 65.606 63.100 0.011 0.000 0.889 72 P CB -0.245 31.453 31.700 -0.004 0.000 0.790 73 S N -2.410 113.334 115.700 0.073 0.000 2.414 73 S HA -0.076 4.394 4.470 0.000 0.000 0.227 73 S C 1.930 176.681 174.600 0.251 0.000 1.022 73 S CA 1.487 59.799 58.200 0.187 0.000 0.958 73 S CB -1.836 61.402 63.200 0.064 0.000 0.797 73 S HN 0.086 nan 8.310 nan 0.000 0.493 74 T N 3.221 117.848 114.554 0.122 0.000 2.684 74 T HA -0.132 4.218 4.350 0.000 0.000 0.267 74 T C 2.347 177.062 174.700 0.024 0.000 1.036 74 T CA 1.965 64.112 62.100 0.077 0.000 1.148 74 T CB -0.737 68.139 68.868 0.015 0.000 0.863 74 T HN 0.777 nan 8.240 nan 0.000 0.436 75 S N 1.144 116.859 115.700 0.026 0.000 2.399 75 S HA -0.038 4.432 4.470 0.000 0.000 0.231 75 S C 2.084 176.709 174.600 0.041 0.000 1.022 75 S CA 0.791 59.009 58.200 0.031 0.000 0.983 75 S CB -0.753 62.555 63.200 0.179 0.000 0.803 75 S HN 0.503 nan 8.310 nan 0.000 0.480 76 I N 2.174 122.761 120.570 0.029 0.000 2.163 76 I HA -0.122 4.048 4.170 0.000 0.000 0.240 76 I C 3.142 179.177 176.117 -0.135 0.000 1.081 76 I CA 1.188 62.449 61.300 -0.065 0.000 1.353 76 I CB -0.735 37.152 38.000 -0.189 0.000 1.054 76 I HN 0.441 nan 8.210 nan 0.000 0.407 77 A N 0.379 123.120 122.820 -0.131 0.000 1.883 77 A HA -0.166 4.154 4.320 0.000 0.000 0.217 77 A C 2.420 180.003 177.584 -0.001 0.000 1.186 77 A CA 1.910 53.876 52.037 -0.118 0.000 0.624 77 A CB -1.031 18.039 19.000 0.116 0.000 0.822 77 A HN 0.248 nan 8.150 nan 0.000 0.444 78 V N 0.188 120.072 119.914 -0.050 0.000 2.295 78 V HA -0.244 3.876 4.120 0.000 0.000 0.246 78 V C 2.642 178.689 176.094 -0.079 0.000 1.049 78 V CA 2.461 64.641 62.300 -0.199 0.000 1.024 78 V CB -0.754 30.727 31.823 -0.569 0.000 0.648 78 V HN 0.766 nan 8.190 nan 0.000 0.447 79 E N 0.930 121.098 120.200 -0.053 0.000 2.051 79 E HA -0.248 4.102 4.350 0.000 0.000 0.192 79 E C 2.067 178.698 176.600 0.053 0.000 0.991 79 E CA 1.968 58.381 56.400 0.023 0.000 0.799 79 E CB -0.300 29.447 29.700 0.077 0.000 0.748 79 E HN 0.678 nan 8.360 nan 0.000 0.449 80 E N -0.320 119.900 120.200 0.033 0.000 2.208 80 E HA -0.054 4.296 4.350 0.000 0.000 0.193 80 E C 2.187 178.814 176.600 0.046 0.000 0.988 80 E CA 0.636 57.048 56.400 0.020 0.000 0.828 80 E CB -0.044 29.647 29.700 -0.015 0.000 0.763 80 E HN 0.301 nan 8.360 nan 0.000 0.478 81 L N 0.490 121.779 121.223 0.110 0.000 2.093 81 L HA -0.128 4.212 4.340 0.000 0.000 0.208 81 L C 2.527 179.494 176.870 0.162 0.000 1.085 81 L CA 0.863 55.795 54.840 0.154 0.000 0.755 81 L CB -0.321 41.910 42.059 0.286 0.000 0.904 81 L HN 0.141 nan 8.230 nan 0.000 0.435 82 A N -0.663 122.308 122.820 0.251 0.000 1.933 82 A HA -0.250 4.070 4.320 0.000 0.000 0.218 82 A C 2.189 179.827 177.584 0.089 0.000 1.175 82 A CA 1.445 53.603 52.037 0.203 0.000 0.628 82 A CB -0.419 18.700 19.000 0.199 0.000 0.814 82 A HN 0.457 nan 8.150 nan 0.000 0.444 83 Q N -0.753 119.083 119.800 0.060 0.000 2.170 83 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 83 Q C 1.638 177.640 176.000 0.003 0.000 0.976 83 Q CA 1.143 56.957 55.803 0.018 0.000 0.858 83 Q CB -0.204 28.528 28.738 -0.010 0.000 0.907 83 Q HN 0.685 nan 8.270 nan 0.000 0.433 84 L N -1.568 119.660 121.223 0.009 0.000 2.558 84 L HA 0.140 4.480 4.340 0.000 0.000 0.225 84 L C 1.124 177.989 176.870 -0.009 0.000 1.128 84 L CA 0.532 55.369 54.840 -0.005 0.000 0.868 84 L CB 0.392 42.449 42.059 -0.004 0.000 1.006 84 L HN 0.388 nan 8.230 nan 0.000 0.454 85 G N -0.411 108.388 108.800 -0.002 0.000 2.205 85 G HA2 -0.156 3.804 3.960 0.000 0.000 0.180 85 G HA3 -0.156 3.804 3.960 0.000 0.000 0.180 85 G C 0.140 175.015 174.900 -0.042 0.000 1.004 85 G CA -0.758 44.333 45.100 -0.015 0.000 0.670 85 G HN 0.036 nan 8.290 nan 0.000 0.496 86 I N 1.275 121.806 120.570 -0.065 0.000 2.496 86 I HA 0.367 4.537 4.170 0.000 0.000 0.285 86 I C 1.232 177.250 176.117 -0.165 0.000 1.080 86 I CA 0.019 61.192 61.300 -0.213 0.000 1.404 86 I CB 1.101 38.847 38.000 -0.423 0.000 1.403 86 I HN 0.074 nan 8.210 nan 0.000 0.539 87 R N 2.945 123.333 120.500 -0.187 0.000 2.394 87 R HA 0.189 4.529 4.340 0.000 0.000 0.220 87 R C -0.141 176.135 176.300 -0.041 0.000 0.887 87 R CA 0.231 56.309 56.100 -0.037 0.000 1.034 87 R CB 0.492 30.787 30.300 -0.008 0.000 1.179 87 R HN 0.512 nan 8.270 nan 0.000 0.561 88 T N 1.450 115.863 114.554 -0.234 0.000 2.812 88 T HA 0.574 4.924 4.350 0.000 0.000 0.282 88 T C -0.946 173.548 174.700 -0.343 0.000 0.990 88 T CA -0.283 61.732 62.100 -0.141 0.000 0.960 88 T CB 1.161 69.977 68.868 -0.087 0.000 0.948 88 T HN -0.164 nan 8.240 nan 0.000 0.438 89 F N 2.623 122.571 119.950 -0.003 0.000 2.477 89 F HA 0.566 5.093 4.527 0.000 0.000 0.335 89 F C -0.236 175.562 175.800 -0.003 0.000 1.130 89 F CA -1.053 56.945 58.000 -0.003 0.000 0.948 89 F CB 1.351 40.346 39.000 -0.009 0.000 1.154 89 F HN 0.227 nan 8.300 nan 0.000 0.439 90 L N 4.369 125.673 121.223 0.136 0.000 2.316 90 L HA 0.515 4.855 4.340 0.000 0.000 0.280 90 L C -0.116 176.805 176.870 0.084 0.000 1.006 90 L CA -0.643 54.247 54.840 0.083 0.000 0.836 90 L CB 1.748 43.827 42.059 0.033 0.000 1.221 90 L HN 0.576 nan 8.230 nan 0.000 0.418 91 R N 4.167 124.711 120.500 0.074 0.000 2.254 91 R HA 0.474 4.814 4.340 0.000 0.000 0.318 91 R C -0.936 175.385 176.300 0.036 0.000 1.031 91 R CA -0.441 55.694 56.100 0.057 0.000 0.905 91 R CB 1.192 31.520 30.300 0.046 0.000 1.050 91 R HN 0.486 nan 8.270 nan 0.000 0.456 92 I N 4.355 124.944 120.570 0.031 0.000 2.406 92 I HA 0.536 4.706 4.170 0.000 0.000 0.290 92 I C -0.646 175.483 176.117 0.020 0.000 0.999 92 I CA -0.032 61.281 61.300 0.021 0.000 1.124 92 I CB 1.342 39.350 38.000 0.013 0.000 1.289 92 I HN 0.855 nan 8.210 nan 0.000 0.441 93 G N 4.803 113.615 108.800 0.020 0.000 2.949 93 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 93 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 93 G C -0.897 174.016 174.900 0.021 0.000 1.395 93 G CA -0.394 44.718 45.100 0.020 0.000 0.901 93 G HN 0.592 nan 8.290 nan 0.000 0.519 94 T N -2.772 111.796 114.554 0.025 0.000 2.945 94 T HA 0.751 5.101 4.350 0.000 0.000 0.286 94 T C -0.297 174.424 174.700 0.036 0.000 1.025 94 T CA -0.647 61.471 62.100 0.029 0.000 1.039 94 T CB 2.027 70.914 68.868 0.032 0.000 1.068 94 T HN 0.833 nan 8.240 nan 0.000 0.497 95 T N -0.596 113.978 114.554 0.033 0.000 2.840 95 T HA 0.627 4.977 4.350 0.000 0.000 0.317 95 T C -0.698 174.014 174.700 0.021 0.000 1.401 95 T CA -0.464 61.653 62.100 0.028 0.000 1.028 95 T CB 1.318 70.193 68.868 0.012 0.000 1.317 95 T HN 1.151 nan 8.240 nan 0.000 0.495 96 G N 1.657 110.468 108.800 0.019 0.000 2.384 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.316 96 G C -0.015 174.882 174.900 -0.004 0.000 1.160 96 G CA -0.191 44.915 45.100 0.010 0.000 0.936 96 G HN 0.968 nan 8.290 nan 0.000 0.455 97 A N 2.159 124.955 122.820 -0.039 0.000 2.371 97 A HA 0.567 4.887 4.320 0.000 0.000 0.257 97 A C 1.029 178.561 177.584 -0.086 0.000 1.089 97 A CA -0.445 51.536 52.037 -0.093 0.000 0.794 97 A CB 0.299 19.222 19.000 -0.128 0.000 1.029 97 A HN 1.267 nan 8.150 nan 0.000 0.488 98 I N -2.118 118.374 120.570 -0.129 0.000 4.240 98 I HA 0.249 4.419 4.170 0.000 0.000 0.331 98 I C -0.092 175.966 176.117 -0.098 0.000 1.381 98 I CA -0.306 60.938 61.300 -0.092 0.000 1.136 98 I CB 0.226 38.155 38.000 -0.117 0.000 1.137 98 I HN 0.320 nan 8.210 nan 0.000 0.411 99 Q N 2.044 121.741 119.800 -0.173 0.000 2.256 99 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 99 Q C -1.939 173.928 176.000 -0.222 0.000 0.936 99 Q CA -1.925 53.758 55.803 -0.200 0.000 0.903 99 Q CB 1.903 30.432 28.738 -0.348 0.000 1.263 99 Q HN -0.018 nan 8.270 nan 0.000 0.440 100 P HA -0.150 nan 4.420 nan 0.000 0.220 100 P C 0.685 177.959 177.300 -0.043 0.000 1.148 100 P CA 1.441 64.516 63.100 -0.042 0.000 0.803 100 P CB 0.120 31.834 31.700 0.024 0.000 0.782 101 H N -2.356 116.679 119.070 -0.060 0.000 2.548 101 H HA 0.201 4.757 4.556 0.000 0.000 0.268 101 H C 0.556 175.830 175.328 -0.090 0.000 0.975 101 H CA -0.127 55.892 56.048 -0.048 0.000 1.195 101 H CB -0.952 28.795 29.762 -0.025 0.000 1.397 101 H HN 0.049 nan 8.280 nan 0.000 0.572 102 I N 2.714 122.949 120.570 -0.558 0.000 2.325 102 I HA 0.103 4.273 4.170 0.000 0.000 0.291 102 I C -0.281 175.735 176.117 -0.167 0.000 1.019 102 I CA -0.563 60.460 61.300 -0.461 0.000 1.302 102 I CB 0.664 38.276 38.000 -0.646 0.000 1.401 102 I HN 0.307 nan 8.210 nan 0.000 0.485 103 N N 5.105 123.785 118.700 -0.035 0.000 2.482 103 N HA 0.327 5.067 4.740 0.000 0.000 0.279 103 N C -0.482 175.022 175.510 -0.010 0.000 1.182 103 N CA -0.627 52.416 53.050 -0.012 0.000 0.969 103 N CB 1.687 40.185 38.487 0.019 0.000 1.201 103 N HN 0.158 nan 8.380 nan 0.000 0.523 104 V N 0.722 120.628 119.914 -0.013 0.000 2.540 104 V HA 0.269 4.389 4.120 0.000 0.000 0.297 104 V C 1.442 177.526 176.094 -0.017 0.000 1.024 104 V CA 1.411 63.703 62.300 -0.013 0.000 1.105 104 V CB 0.101 31.918 31.823 -0.011 0.000 0.938 104 V HN 1.058 nan 8.190 nan 0.000 0.482 105 G N 4.031 112.819 108.800 -0.020 0.000 2.238 105 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 105 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 105 G C -0.056 174.822 174.900 -0.038 0.000 0.996 105 G CA -0.059 45.012 45.100 -0.049 0.000 0.632 105 G HN 0.658 nan 8.290 nan 0.000 0.503 106 D N 0.608 121.015 120.400 0.012 0.000 2.382 106 D HA 0.468 5.108 4.640 0.000 0.000 0.240 106 D C 0.926 177.267 176.300 0.069 0.000 1.146 106 D CA 0.670 54.708 54.000 0.062 0.000 0.897 106 D CB 1.729 42.628 40.800 0.165 0.000 1.197 106 D HN 0.949 nan 8.370 nan 0.000 0.432 107 V N -0.636 119.327 119.914 0.082 0.000 2.483 107 V HA 0.626 4.746 4.120 0.000 0.000 0.295 107 V C -0.433 175.714 176.094 0.087 0.000 1.035 107 V CA -0.840 61.505 62.300 0.075 0.000 0.896 107 V CB 1.256 33.123 31.823 0.074 0.000 0.986 107 V HN 0.314 nan 8.190 nan 0.000 0.447 108 L N 4.665 125.929 121.223 0.068 0.000 2.356 108 L HA 0.674 5.014 4.340 0.000 0.000 0.277 108 L C -0.677 176.217 176.870 0.039 0.000 0.996 108 L CA -0.825 54.056 54.840 0.069 0.000 0.822 108 L CB 2.086 44.173 42.059 0.047 0.000 1.256 108 L HN 0.508 nan 8.230 nan 0.000 0.413 109 V N 1.530 121.467 119.914 0.037 0.000 2.394 109 V HA 0.324 4.444 4.120 0.000 0.000 0.282 109 V C 0.287 176.392 176.094 0.018 0.000 1.031 109 V CA -0.393 61.919 62.300 0.019 0.000 0.881 109 V CB 1.647 33.475 31.823 0.008 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.471 118.031 114.554 0.010 0.000 2.743 110 T HA 0.209 4.559 4.350 0.000 0.000 0.293 110 T C 1.332 176.038 174.700 0.009 0.000 0.945 110 T CA 0.159 62.262 62.100 0.004 0.000 1.030 110 T CB 1.206 70.071 68.868 -0.005 0.000 0.912 110 T HN 0.975 nan 8.240 nan 0.000 0.483 111 T N 0.957 115.519 114.554 0.013 0.000 2.851 111 T HA 0.440 4.790 4.350 0.000 0.000 0.262 111 T C 0.766 175.476 174.700 0.017 0.000 1.043 111 T CA 0.314 62.429 62.100 0.025 0.000 1.140 111 T CB 0.143 69.031 68.868 0.033 0.000 0.872 111 T HN 0.742 nan 8.240 nan 0.000 0.446 112 A N -0.100 122.720 122.820 0.000 0.000 2.601 112 A HA 0.683 5.003 4.320 0.000 0.000 0.291 112 A C -1.038 176.528 177.584 -0.030 0.000 1.075 112 A CA -0.828 51.204 52.037 -0.009 0.000 0.671 112 A CB 1.356 20.348 19.000 -0.013 0.000 1.277 112 A HN 0.197 nan 8.150 nan 0.000 0.417 113 S N -0.255 115.424 115.700 -0.034 0.000 2.513 113 S HA 0.580 5.050 4.470 0.000 0.000 0.299 113 S C -0.384 174.164 174.600 -0.087 0.000 1.087 113 S CA -0.518 57.643 58.200 -0.065 0.000 1.012 113 S CB 1.669 64.842 63.200 -0.045 0.000 1.044 113 S HN 0.871 nan 8.310 nan 0.000 0.485 114 V N 3.535 123.346 119.914 -0.172 0.000 2.521 114 V HA 0.165 4.285 4.120 0.000 0.000 0.286 114 V C 0.580 176.591 176.094 -0.138 0.000 1.034 114 V CA 0.067 62.227 62.300 -0.234 0.000 1.045 114 V CB -0.087 31.390 31.823 -0.577 0.000 0.974 114 V HN 0.694 nan 8.190 nan 0.000 0.480 115 R N 5.477 125.951 120.500 -0.043 0.000 2.608 115 R HA 0.333 4.673 4.340 0.000 0.000 0.277 115 R C -0.048 176.301 176.300 0.083 0.000 1.341 115 R CA -0.133 55.984 56.100 0.030 0.000 1.199 115 R CB 0.059 30.401 30.300 0.069 0.000 1.156 115 R HN 0.668 nan 8.270 nan 0.000 0.558 116 L N 2.292 123.568 121.223 0.089 0.000 2.912 116 L HA 0.170 4.510 4.340 0.000 0.000 0.240 116 L C 0.184 177.152 176.870 0.164 0.000 1.262 116 L CA -0.307 54.660 54.840 0.211 0.000 1.058 116 L CB -0.701 41.526 42.059 0.280 0.000 1.383 116 L HN 0.508 nan 8.230 nan 0.000 0.512 117 D N -1.284 119.184 120.400 0.114 0.000 2.497 117 D HA 0.310 4.950 4.640 0.000 0.000 0.243 117 D C 0.677 177.026 176.300 0.082 0.000 1.039 117 D CA -0.392 53.656 54.000 0.079 0.000 1.052 117 D CB 2.040 42.868 40.800 0.046 0.000 1.344 117 D HN -0.056 nan 8.370 nan 0.000 0.553 118 G N -0.842 107.985 108.800 0.044 0.000 2.673 118 G HA2 0.202 4.162 3.960 0.000 0.000 0.208 118 G HA3 0.202 4.162 3.960 0.000 0.000 0.208 118 G C 1.312 176.180 174.900 -0.052 0.000 1.128 118 G CA 0.618 45.737 45.100 0.032 0.000 0.805 118 G HN 0.617 nan 8.290 nan 0.000 0.526 119 A N 1.740 124.491 122.820 -0.115 0.000 1.969 119 A HA -0.011 4.309 4.320 0.000 0.000 0.218 119 A C 2.684 180.329 177.584 0.102 0.000 1.169 119 A CA 2.388 54.314 52.037 -0.184 0.000 0.635 119 A CB -0.689 18.274 19.000 -0.061 0.000 0.810 119 A HN 0.709 nan 8.150 nan 0.000 0.445 120 S N 0.315 116.100 115.700 0.141 0.000 2.383 120 S HA -0.141 4.329 4.470 0.000 0.000 0.229 120 S C 1.759 176.506 174.600 0.245 0.000 1.030 120 S CA 1.532 59.860 58.200 0.213 0.000 1.002 120 S CB -0.800 62.478 63.200 0.129 0.000 0.829 120 S HN 0.457 nan 8.310 nan 0.000 0.467 121 L N 0.793 122.139 121.223 0.206 0.000 2.353 121 L HA -0.034 4.306 4.340 0.000 0.000 0.220 121 L C 2.382 179.366 176.870 0.190 0.000 1.133 121 L CA 1.213 56.169 54.840 0.194 0.000 0.798 121 L CB -0.738 41.435 42.059 0.190 0.000 0.922 121 L HN 0.509 nan 8.230 nan 0.000 0.445 122 H N -1.873 117.165 119.070 -0.054 0.000 2.547 122 H HA 0.014 4.570 4.556 -0.000 0.000 0.266 122 H C 1.276 176.281 175.328 -0.538 0.000 0.988 122 H CA 0.503 56.378 56.048 -0.287 0.000 1.147 122 H CB 0.393 29.928 29.762 -0.379 0.000 1.365 122 H HN 0.349 nan 8.280 nan 0.000 0.589 123 F N -0.323 119.655 119.950 0.048 0.000 2.667 123 F HA 0.424 4.951 4.527 0.000 0.000 0.288 123 F C 0.843 176.558 175.800 -0.140 0.000 1.086 123 F CA -0.035 57.934 58.000 -0.052 0.000 1.297 123 F CB 1.023 39.978 39.000 -0.074 0.000 1.059 123 F HN -0.045 nan 8.300 nan 0.000 0.624 124 A N 0.472 123.319 122.820 0.045 0.000 2.574 124 A HA 0.633 4.953 4.320 0.000 0.000 0.297 124 A C -2.789 174.818 177.584 0.038 0.000 1.062 124 A CA -1.484 50.501 52.037 -0.088 0.000 0.686 124 A CB 0.702 19.452 19.000 -0.416 0.000 1.285 124 A HN -0.179 nan 8.150 nan 0.000 0.403 125 P HA 0.094 nan 4.420 nan 0.000 0.270 125 P C 0.897 178.281 177.300 0.140 0.000 1.223 125 P CA -0.289 62.864 63.100 0.088 0.000 0.785 125 P CB 0.663 32.410 31.700 0.079 0.000 0.923 126 L N 1.853 123.147 121.223 0.119 0.000 2.081 126 L HA -0.220 4.120 4.340 0.000 0.000 0.212 126 L C 2.342 179.295 176.870 0.137 0.000 1.080 126 L CA 1.938 56.853 54.840 0.126 0.000 0.754 126 L CB -1.270 40.850 42.059 0.102 0.000 0.893 126 L HN 0.482 nan 8.230 nan 0.000 0.433 127 E N -1.096 119.182 120.200 0.130 0.000 2.265 127 E HA -0.267 4.083 4.350 0.000 0.000 0.196 127 E C 0.862 177.540 176.600 0.129 0.000 0.996 127 E CA 0.234 56.700 56.400 0.111 0.000 0.832 127 E CB -0.815 28.940 29.700 0.091 0.000 0.756 127 E HN 0.410 nan 8.360 nan 0.000 0.491 128 F N 4.304 124.278 119.950 0.040 0.000 2.495 128 F HA 0.178 4.705 4.527 -0.000 0.000 0.365 128 F C -1.972 173.848 175.800 0.034 0.000 1.090 128 F CA -2.536 55.486 58.000 0.038 0.000 1.235 128 F CB 0.626 39.654 39.000 0.047 0.000 1.119 128 F HN -0.150 nan 8.300 nan 0.000 0.562 129 P HA 0.135 nan 4.420 nan 0.000 0.276 129 P C -1.161 176.134 177.300 -0.008 0.000 1.235 129 P CA -0.359 62.641 63.100 -0.167 0.000 0.772 129 P CB 1.162 32.702 31.700 -0.266 0.000 0.871 130 A N 4.085 126.945 122.820 0.066 0.000 3.063 130 A HA 0.239 4.559 4.320 0.000 0.000 0.263 130 A C 0.304 177.911 177.584 0.038 0.000 1.736 130 A CA -0.302 51.789 52.037 0.089 0.000 1.408 130 A CB -0.962 18.074 19.000 0.060 0.000 1.108 130 A HN 0.469 nan 8.150 nan 0.000 0.621 131 V N 1.662 121.595 119.914 0.032 0.000 2.539 131 V HA 0.673 4.793 4.120 0.000 0.000 0.292 131 V C 0.666 176.786 176.094 0.044 0.000 1.045 131 V CA -0.177 62.132 62.300 0.015 0.000 0.945 131 V CB 1.359 33.167 31.823 -0.025 0.000 0.993 131 V HN 0.875 nan 8.190 nan 0.000 0.464 132 A N 4.266 127.111 122.820 0.042 0.000 2.332 132 A HA 0.404 4.724 4.320 0.000 0.000 0.258 132 A C 0.034 177.663 177.584 0.076 0.000 1.087 132 A CA -0.272 51.796 52.037 0.051 0.000 0.802 132 A CB 0.215 19.237 19.000 0.037 0.000 1.042 132 A HN 1.023 nan 8.150 nan 0.000 0.489 133 D N 0.198 120.645 120.400 0.079 0.000 2.424 133 D HA 0.079 4.719 4.640 0.000 0.000 0.244 133 D C 0.684 177.055 176.300 0.118 0.000 1.134 133 D CA 0.071 54.133 54.000 0.104 0.000 0.881 133 D CB 0.132 40.985 40.800 0.088 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.897 122.857 119.950 0.016 0.000 2.134 134 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 134 F C 1.847 177.653 175.800 0.010 0.000 1.097 134 F CA 1.377 59.383 58.000 0.010 0.000 1.264 134 F CB 0.157 39.161 39.000 0.007 0.000 1.001 134 F HN 0.529 nan 8.300 nan 0.000 0.479 135 E N -0.569 119.602 120.200 -0.048 0.000 2.106 135 E HA -0.213 4.137 4.350 0.000 0.000 0.192 135 E C 2.312 178.827 176.600 -0.142 0.000 0.984 135 E CA 1.422 57.740 56.400 -0.137 0.000 0.806 135 E CB -0.376 29.326 29.700 0.003 0.000 0.750 135 E HN 0.455 nan 8.360 nan 0.000 0.458 136 C N 0.282 119.541 119.300 -0.069 0.000 2.446 136 C HA -0.084 4.376 4.460 0.000 0.000 0.277 136 C C 2.835 177.777 174.990 -0.079 0.000 1.275 136 C CA 1.026 60.015 59.018 -0.049 0.000 1.727 136 C CB -0.862 26.879 27.740 0.002 0.000 2.010 136 C HN 0.502 nan 8.230 nan 0.000 0.486 137 T N 0.638 115.132 114.554 -0.100 0.000 2.746 137 T HA -0.157 4.193 4.350 0.000 0.000 0.267 137 T C 1.807 176.404 174.700 -0.172 0.000 1.039 137 T CA 2.147 64.183 62.100 -0.107 0.000 1.142 137 T CB -0.526 68.297 68.868 -0.075 0.000 0.866 137 T HN 0.586 nan 8.240 nan 0.000 0.444 138 T N 2.105 116.469 114.554 -0.317 0.000 2.684 138 T HA -0.064 4.286 4.350 0.000 0.000 0.267 138 T C 2.412 177.003 174.700 -0.181 0.000 1.036 138 T CA 1.266 63.169 62.100 -0.328 0.000 1.148 138 T CB -0.600 67.948 68.868 -0.533 0.000 0.863 138 T HN 0.440 nan 8.240 nan 0.000 0.436 139 A N 0.880 123.610 122.820 -0.150 0.000 1.933 139 A HA 0.027 4.347 4.320 0.000 0.000 0.218 139 A C 2.299 179.840 177.584 -0.072 0.000 1.175 139 A CA 1.178 53.159 52.037 -0.094 0.000 0.628 139 A CB -0.782 18.174 19.000 -0.074 0.000 0.814 139 A HN 0.472 nan 8.150 nan 0.000 0.444 140 L N -0.873 120.309 121.223 -0.069 0.000 2.072 140 L HA -0.120 4.220 4.340 0.000 0.000 0.205 140 L C 2.518 179.360 176.870 -0.046 0.000 1.079 140 L CA 0.834 55.645 54.840 -0.047 0.000 0.752 140 L CB -0.409 41.629 42.059 -0.035 0.000 0.906 140 L HN 0.234 nan 8.230 nan 0.000 0.436 141 V N -0.236 119.644 119.914 -0.057 0.000 2.343 141 V HA -0.277 3.843 4.120 0.000 0.000 0.247 141 V C 2.347 178.412 176.094 -0.048 0.000 1.051 141 V CA 1.806 64.076 62.300 -0.049 0.000 1.036 141 V CB -0.394 31.395 31.823 -0.056 0.000 0.654 141 V HN 0.439 nan 8.190 nan 0.000 0.451 142 E N -0.036 120.129 120.200 -0.058 0.000 2.106 142 E HA -0.154 4.196 4.350 0.000 0.000 0.192 142 E C 2.306 178.880 176.600 -0.044 0.000 0.984 142 E CA 1.187 57.557 56.400 -0.049 0.000 0.806 142 E CB -0.294 29.373 29.700 -0.055 0.000 0.750 142 E HN 0.597 nan 8.360 nan 0.000 0.458 143 A N 1.257 124.050 122.820 -0.046 0.000 1.930 143 A HA -0.090 4.230 4.320 0.000 0.000 0.217 143 A C 2.339 179.896 177.584 -0.046 0.000 1.175 143 A CA 1.565 53.574 52.037 -0.045 0.000 0.627 143 A CB -0.505 18.468 19.000 -0.045 0.000 0.815 143 A HN 0.296 nan 8.150 nan 0.000 0.443 144 A N -0.460 122.337 122.820 -0.038 0.000 1.930 144 A HA 0.086 4.406 4.320 0.000 0.000 0.217 144 A C 2.355 179.923 177.584 -0.026 0.000 1.175 144 A CA 2.493 54.513 52.037 -0.028 0.000 0.627 144 A CB -0.785 18.205 19.000 -0.016 0.000 0.815 144 A HN 0.668 nan 8.150 nan 0.000 0.443 145 K N -0.593 119.789 120.400 -0.029 0.000 2.217 145 K HA 0.022 4.342 4.320 0.000 0.000 0.202 145 K C 2.285 178.870 176.600 -0.026 0.000 1.051 145 K CA 1.754 58.026 56.287 -0.025 0.000 0.952 145 K CB -1.095 31.390 32.500 -0.027 0.000 0.736 145 K HN 0.473 nan 8.250 nan 0.000 0.453 146 S N 0.471 116.151 115.700 -0.033 0.000 2.368 146 S HA -0.068 4.402 4.470 0.000 0.000 0.224 146 S C 1.968 176.544 174.600 -0.040 0.000 1.029 146 S CA 1.427 59.606 58.200 -0.035 0.000 0.988 146 S CB -0.377 62.800 63.200 -0.039 0.000 0.838 146 S HN 0.708 nan 8.310 nan 0.000 0.462 147 I N -1.652 118.884 120.570 -0.056 0.000 3.603 147 I HA 0.431 4.601 4.170 0.000 0.000 0.297 147 I C 1.017 177.111 176.117 -0.039 0.000 1.269 147 I CA 0.608 61.861 61.300 -0.079 0.000 1.361 147 I CB -0.230 37.672 38.000 -0.163 0.000 1.063 147 I HN 0.313 nan 8.210 nan 0.000 0.448 148 G N 1.585 110.379 108.800 -0.010 0.000 2.341 148 G HA2 -0.035 3.925 3.960 0.000 0.000 0.278 148 G HA3 -0.035 3.925 3.960 0.000 0.000 0.278 148 G C 0.085 175.030 174.900 0.075 0.000 1.111 148 G CA -0.006 45.107 45.100 0.022 0.000 0.982 148 G HN 0.950 nan 8.290 nan 0.000 0.502 149 A N -0.138 122.733 122.820 0.085 0.000 2.294 149 A HA 0.879 5.199 4.320 0.000 0.000 0.330 149 A C 0.729 178.333 177.584 0.032 0.000 1.133 149 A CA 0.236 52.357 52.037 0.141 0.000 0.836 149 A CB 0.847 19.984 19.000 0.229 0.000 1.190 149 A HN 0.900 nan 8.150 nan 0.000 0.492 150 T N 2.722 117.278 114.554 0.004 0.000 2.750 150 T HA 0.387 4.737 4.350 0.000 0.000 0.286 150 T C 0.021 174.647 174.700 -0.123 0.000 0.911 150 T CA 0.564 62.623 62.100 -0.068 0.000 1.130 150 T CB -0.404 68.442 68.868 -0.037 0.000 0.873 150 T HN 0.601 nan 8.240 nan 0.000 0.536 151 T N 4.592 119.017 114.554 -0.216 0.000 2.829 151 T HA 0.404 4.754 4.350 0.000 0.000 0.280 151 T C -0.466 174.002 174.700 -0.387 0.000 0.999 151 T CA -0.821 61.166 62.100 -0.187 0.000 0.983 151 T CB 0.959 69.780 68.868 -0.079 0.000 0.968 151 T HN 0.540 nan 8.240 nan 0.000 0.446 152 H N 0.952 120.040 119.070 0.029 0.000 2.529 152 H HA 0.540 5.096 4.556 0.000 0.000 0.348 152 H C -0.937 174.406 175.328 0.025 0.000 1.079 152 H CA -0.595 55.478 56.048 0.041 0.000 1.198 152 H CB 1.839 31.633 29.762 0.053 0.000 1.521 152 H HN 0.290 nan 8.280 nan 0.000 0.514 153 V N 2.000 121.991 119.914 0.129 0.000 2.459 153 V HA 0.752 4.872 4.120 0.000 0.000 0.295 153 V C 0.612 176.750 176.094 0.074 0.000 1.029 153 V CA -0.276 62.069 62.300 0.074 0.000 0.874 153 V CB 1.282 33.131 31.823 0.043 0.000 0.985 153 V HN 1.102 nan 8.190 nan 0.000 0.438 154 G N 2.882 111.711 108.800 0.048 0.000 2.399 154 G HA2 0.381 4.341 3.960 0.000 0.000 0.256 154 G HA3 0.381 4.341 3.960 0.000 0.000 0.256 154 G C -1.406 173.497 174.900 0.005 0.000 1.236 154 G CA -0.392 44.727 45.100 0.033 0.000 0.914 154 G HN 0.559 nan 8.290 nan 0.000 0.482 155 V N 0.826 120.732 119.914 -0.012 0.000 2.607 155 V HA 0.640 4.760 4.120 0.000 0.000 0.289 155 V C 0.315 176.358 176.094 -0.085 0.000 1.053 155 V CA -0.083 62.190 62.300 -0.045 0.000 0.996 155 V CB 1.320 33.114 31.823 -0.048 0.000 0.995 155 V HN 0.766 nan 8.190 nan 0.000 0.476 156 T N 3.454 117.945 114.554 -0.105 0.000 2.856 156 T HA 0.643 4.993 4.350 0.000 0.000 0.283 156 T C -0.054 174.521 174.700 -0.208 0.000 1.008 156 T CA -0.285 61.732 62.100 -0.139 0.000 0.997 156 T CB 1.631 70.449 68.868 -0.083 0.000 0.992 156 T HN 0.915 nan 8.240 nan 0.000 0.454 157 A N 2.288 124.932 122.820 -0.295 0.000 2.269 157 A HA 0.598 4.918 4.320 0.000 0.000 0.302 157 A C 0.387 177.916 177.584 -0.091 0.000 1.266 157 A CA -0.429 51.402 52.037 -0.343 0.000 0.894 157 A CB 0.306 18.936 19.000 -0.617 0.000 1.147 157 A HN 0.626 nan 8.150 nan 0.000 0.537 158 S N 2.212 117.866 115.700 -0.076 0.000 2.461 158 S HA 0.498 4.968 4.470 0.000 0.000 0.322 158 S C -0.007 174.599 174.600 0.011 0.000 1.063 158 S CA -0.318 57.874 58.200 -0.013 0.000 1.120 158 S CB 0.277 63.465 63.200 -0.021 0.000 0.968 158 S HN 0.914 nan 8.310 nan 0.000 0.467 159 S N 3.212 118.918 115.700 0.010 0.000 2.509 159 S HA 0.357 4.827 4.470 0.000 0.000 0.297 159 S C 0.472 175.050 174.600 -0.036 0.000 1.118 159 S CA -0.617 57.565 58.200 -0.030 0.000 1.074 159 S CB 1.202 64.311 63.200 -0.151 0.000 1.038 159 S HN 0.711 nan 8.310 nan 0.000 0.498 160 D N 1.828 122.215 120.400 -0.023 0.000 2.347 160 D HA 0.108 4.748 4.640 0.000 0.000 0.215 160 D C 0.713 176.997 176.300 -0.026 0.000 0.976 160 D CA 0.835 54.830 54.000 -0.008 0.000 0.884 160 D CB 0.209 41.023 40.800 0.024 0.000 0.915 160 D HN 0.713 nan 8.370 nan 0.000 0.526 161 T N -3.917 110.586 114.554 -0.085 0.000 2.916 161 T HA 0.291 4.641 4.350 0.000 0.000 0.292 161 T C 0.506 175.144 174.700 -0.104 0.000 1.055 161 T CA -0.872 61.193 62.100 -0.058 0.000 1.009 161 T CB 1.254 70.079 68.868 -0.073 0.000 1.118 161 T HN -0.131 nan 8.240 nan 0.000 0.497 162 F N -0.063 119.767 119.950 -0.201 0.000 2.335 162 F HA 0.202 4.729 4.527 -0.000 0.000 0.296 162 F C 1.044 176.529 175.800 -0.525 0.000 1.091 162 F CA 0.716 58.482 58.000 -0.389 0.000 1.399 162 F CB -0.048 38.661 39.000 -0.485 0.000 1.067 162 F HN 0.682 nan 8.300 nan 0.000 0.520 163 Y N 0.489 120.746 120.300 -0.071 0.000 2.296 163 Y HA 0.158 4.708 4.550 0.000 0.000 0.271 163 Y C -0.482 175.246 175.900 -0.286 0.000 1.102 163 Y CA 0.394 58.409 58.100 -0.141 0.000 1.147 163 Y CB -1.951 36.507 38.460 -0.002 0.000 1.070 163 Y HN -0.213 nan 8.280 nan 0.000 0.495 164 P HA -0.077 nan 4.420 nan 0.000 0.217 164 P C 1.492 178.526 177.300 -0.444 0.000 1.151 164 P CA 2.143 65.110 63.100 -0.222 0.000 0.828 164 P CB -0.189 31.442 31.700 -0.116 0.000 0.788 165 G N -0.095 108.325 108.800 -0.633 0.000 2.509 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 165 G C 1.313 175.769 174.900 -0.741 0.000 1.124 165 G CA 0.257 44.718 45.100 -1.064 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.476 118.876 119.800 -0.746 0.000 2.189 166 Q HA 0.211 4.551 4.340 0.000 0.000 0.221 166 Q C -0.121 175.545 176.000 -0.557 0.000 0.848 166 Q CA -0.317 54.805 55.803 -1.136 0.000 1.007 166 Q CB 0.510 28.458 28.738 -1.317 0.000 1.116 166 Q HN 0.529 nan 8.270 nan 0.000 0.481 167 E N 1.734 121.732 120.200 -0.337 0.000 2.228 167 E HA -0.236 4.114 4.350 0.000 0.000 0.213 167 E C -0.865 175.590 176.600 -0.241 0.000 1.282 167 E CA 0.230 56.489 56.400 -0.235 0.000 0.707 167 E CB -0.348 29.360 29.700 0.013 0.000 1.150 167 E HN 0.335 nan 8.360 nan 0.000 0.362 168 R N 0.249 120.586 120.500 -0.271 0.000 2.254 168 R HA 0.198 4.538 4.340 0.000 0.000 0.318 168 R C 0.268 176.467 176.300 -0.168 0.000 1.031 168 R CA -0.175 55.865 56.100 -0.100 0.000 0.905 168 R CB 0.526 30.837 30.300 0.018 0.000 1.050 168 R HN 0.219 nan 8.270 nan 0.000 0.456 169 Y N -0.432 119.905 120.300 0.063 0.000 2.458 169 Y HA 0.037 4.587 4.550 -0.000 0.000 0.254 169 Y C 0.718 176.647 175.900 0.047 0.000 1.120 169 Y CA -0.105 58.023 58.100 0.047 0.000 1.282 169 Y CB 0.515 38.992 38.460 0.029 0.000 1.109 169 Y HN 0.494 nan 8.280 nan 0.000 0.526 170 D N 1.612 122.129 120.400 0.195 0.000 2.671 170 D HA 0.076 4.716 4.640 0.000 0.000 0.228 170 D C 0.077 176.433 176.300 0.094 0.000 1.102 170 D CA 0.269 54.353 54.000 0.140 0.000 1.044 170 D CB -0.252 40.635 40.800 0.145 0.000 1.113 170 D HN 0.268 nan 8.370 nan 0.000 0.480 171 T N -2.614 111.966 114.554 0.044 0.000 2.831 171 T HA 0.176 4.526 4.350 0.000 0.000 0.287 171 T C 1.002 175.707 174.700 0.008 0.000 1.070 171 T CA -0.838 61.237 62.100 -0.040 0.000 1.010 171 T CB 0.531 69.348 68.868 -0.085 0.000 1.264 171 T HN 0.130 nan 8.240 nan 0.000 0.532 172 Y N 1.393 121.627 120.300 -0.111 0.000 2.097 172 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 172 Y C 2.814 178.694 175.900 -0.035 0.000 1.152 172 Y CA 2.689 60.748 58.100 -0.069 0.000 1.136 172 Y CB -0.350 38.060 38.460 -0.083 0.000 0.975 172 Y HN 0.749 nan 8.280 nan 0.000 0.498 173 S N -0.790 114.812 115.700 -0.164 0.000 2.414 173 S HA 0.084 4.554 4.470 0.000 0.000 0.227 173 S C 1.851 176.385 174.600 -0.110 0.000 1.022 173 S CA 0.785 58.859 58.200 -0.210 0.000 0.958 173 S CB -0.677 62.493 63.200 -0.050 0.000 0.797 173 S HN 1.053 nan 8.310 nan 0.000 0.493 174 G N 2.013 110.794 108.800 -0.031 0.000 2.153 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 174 G C -0.005 174.987 174.900 0.154 0.000 0.994 174 G CA 0.437 45.571 45.100 0.057 0.000 0.698 174 G HN 1.036 nan 8.290 nan 0.000 0.521 175 R N -1.560 118.997 120.500 0.095 0.000 2.837 175 R HA 0.803 5.143 4.340 0.000 0.000 0.271 175 R C -1.431 174.879 176.300 0.016 0.000 0.993 175 R CA -0.932 55.249 56.100 0.135 0.000 0.931 175 R CB 2.011 32.366 30.300 0.092 0.000 1.206 175 R HN 0.289 nan 8.270 nan 0.000 0.474 176 V N 2.359 122.296 119.914 0.039 0.000 2.588 176 V HA 0.258 4.378 4.120 0.000 0.000 0.304 176 V C 0.078 176.231 176.094 0.098 0.000 1.042 176 V CA -1.006 61.276 62.300 -0.030 0.000 0.877 176 V CB 1.750 33.437 31.823 -0.228 0.000 0.996 176 V HN 0.671 nan 8.190 nan 0.000 0.425 177 V N 5.923 125.916 119.914 0.131 0.000 2.928 177 V HA 0.021 4.141 4.120 0.000 0.000 0.307 177 V C 1.887 178.077 176.094 0.160 0.000 1.105 177 V CA 0.733 63.126 62.300 0.155 0.000 1.223 177 V CB 0.792 32.729 31.823 0.191 0.000 0.930 177 V HN 0.972 nan 8.190 nan 0.000 0.499 178 R N 3.138 123.706 120.500 0.113 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.980 178.311 176.300 0.053 0.000 1.143 178 R CA 2.767 58.915 56.100 0.079 0.000 0.957 178 R CB -0.605 29.729 30.300 0.057 0.000 0.867 178 R HN 1.008 nan 8.270 nan 0.000 0.441 179 H N -1.046 117.984 119.070 -0.066 0.000 2.390 179 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 179 H C 1.133 176.248 175.328 -0.356 0.000 1.106 179 H CA 2.329 58.231 56.048 -0.244 0.000 1.297 179 H CB -0.155 29.390 29.762 -0.363 0.000 1.375 179 H HN 0.263 nan 8.280 nan 0.000 0.509 180 F N -0.294 119.669 119.950 0.022 0.000 2.695 180 F HA 0.213 4.740 4.527 -0.000 0.000 0.303 180 F C 0.881 176.663 175.800 -0.030 0.000 1.091 180 F CA -0.318 57.667 58.000 -0.024 0.000 1.300 180 F CB 0.394 39.422 39.000 0.046 0.000 1.071 180 F HN -0.177 nan 8.300 nan 0.000 0.578 181 K N 0.999 121.470 120.400 0.118 0.000 2.412 181 K HA 0.175 4.495 4.320 0.000 0.000 0.284 181 K C 1.064 177.687 176.600 0.039 0.000 1.046 181 K CA 0.854 57.214 56.287 0.120 0.000 0.999 181 K CB 0.443 33.009 32.500 0.109 0.000 0.941 181 K HN 0.417 nan 8.250 nan 0.000 0.474 182 G N 2.232 111.073 108.800 0.069 0.000 2.148 182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 182 G C 0.890 175.723 174.900 -0.112 0.000 0.981 182 G CA 0.927 46.021 45.100 -0.010 0.000 0.670 182 G HN 0.669 nan 8.290 nan 0.000 0.528 183 S N -0.801 114.834 115.700 -0.108 0.000 2.387 183 S HA 0.059 4.529 4.470 0.000 0.000 0.226 183 S C 2.260 176.614 174.600 -0.411 0.000 1.026 183 S CA 1.569 59.559 58.200 -0.349 0.000 0.972 183 S CB -0.259 62.899 63.200 -0.070 0.000 0.814 183 S HN 0.649 nan 8.310 nan 0.000 0.477 184 M N 1.530 121.148 119.600 0.031 0.000 2.080 184 M HA -0.121 4.359 4.480 0.000 0.000 0.260 184 M C 2.395 178.720 176.300 0.042 0.000 1.068 184 M CA 2.006 57.426 55.300 0.200 0.000 1.109 184 M CB -0.284 32.488 32.600 0.286 0.000 1.342 184 M HN 0.448 nan 8.290 nan 0.000 0.405 185 E N -0.248 119.941 120.200 -0.017 0.000 2.118 185 E HA -0.290 4.060 4.350 0.000 0.000 0.195 185 E C 1.784 178.331 176.600 -0.089 0.000 0.992 185 E CA 1.683 58.062 56.400 -0.035 0.000 0.804 185 E CB 0.014 29.693 29.700 -0.034 0.000 0.741 185 E HN 0.565 nan 8.360 nan 0.000 0.458 186 E N -0.179 119.883 120.200 -0.230 0.000 2.047 186 E HA -0.175 4.175 4.350 0.000 0.000 0.191 186 E C 1.650 178.150 176.600 -0.167 0.000 0.987 186 E CA 1.705 57.920 56.400 -0.308 0.000 0.799 186 E CB -0.309 29.042 29.700 -0.581 0.000 0.752 186 E HN 0.377 nan 8.360 nan 0.000 0.449 187 W N 0.746 122.042 121.300 -0.007 0.000 2.358 187 W HA -0.149 4.511 4.660 0.000 0.000 0.303 187 W C 2.543 179.025 176.519 -0.061 0.000 1.208 187 W CA 0.530 57.849 57.345 -0.045 0.000 1.274 187 W CB -0.239 29.163 29.460 -0.097 0.000 1.138 187 W HN 0.157 nan 8.180 nan 0.000 0.515 188 Q N 0.486 120.372 119.800 0.143 0.000 2.061 188 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 188 Q C 2.498 178.532 176.000 0.057 0.000 0.984 188 Q CA 1.906 57.748 55.803 0.065 0.000 0.846 188 Q CB -0.655 28.104 28.738 0.036 0.000 0.902 188 Q HN 0.342 nan 8.270 nan 0.000 0.421 189 A N 0.321 123.166 122.820 0.041 0.000 2.015 189 A HA -0.107 4.213 4.320 0.000 0.000 0.219 189 A C 1.833 179.446 177.584 0.049 0.000 1.163 189 A CA 1.081 53.136 52.037 0.030 0.000 0.646 189 A CB -0.303 18.699 19.000 0.003 0.000 0.806 189 A HN 0.306 nan 8.150 nan 0.000 0.448 190 M N -1.235 118.416 119.600 0.085 0.000 2.561 190 M HA 0.162 4.642 4.480 0.000 0.000 0.238 190 M C 1.283 177.633 176.300 0.084 0.000 1.131 190 M CA 0.759 56.121 55.300 0.103 0.000 1.046 190 M CB 0.257 32.968 32.600 0.185 0.000 1.532 190 M HN 0.605 nan 8.290 nan 0.000 0.497 191 G N 0.653 109.497 108.800 0.072 0.000 2.143 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.249 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.249 191 G C 0.045 174.967 174.900 0.037 0.000 0.981 191 G CA -0.138 44.997 45.100 0.058 0.000 0.665 191 G HN 0.315 nan 8.290 nan 0.000 0.528 192 V N 1.602 121.534 119.914 0.031 0.000 2.585 192 V HA 0.200 4.320 4.120 0.000 0.000 0.296 192 V C 1.853 177.894 176.094 -0.089 0.000 1.035 192 V CA 1.036 63.310 62.300 -0.044 0.000 1.084 192 V CB 1.205 32.981 31.823 -0.077 0.000 0.953 192 V HN 0.403 nan 8.190 nan 0.000 0.483 193 M N 3.220 122.752 119.600 -0.113 0.000 2.193 193 M HA 0.076 4.556 4.480 0.000 0.000 0.265 193 M C 0.698 176.885 176.300 -0.189 0.000 1.071 193 M CA 1.197 56.413 55.300 -0.139 0.000 1.140 193 M CB 0.001 32.540 32.600 -0.101 0.000 1.369 193 M HN 0.956 nan 8.290 nan 0.000 0.423 194 N N -1.646 116.922 118.700 -0.220 0.000 2.927 194 N HA 0.181 4.921 4.740 0.000 0.000 0.248 194 N C -1.964 173.375 175.510 -0.284 0.000 1.443 194 N CA -0.670 52.252 53.050 -0.214 0.000 0.870 194 N CB 1.159 39.581 38.487 -0.108 0.000 1.444 194 N HN 0.037 nan 8.380 nan 0.000 0.519 195 Y N -0.359 119.882 120.300 -0.098 0.000 2.352 195 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 195 Y C 0.233 176.068 175.900 -0.107 0.000 0.992 195 Y CA -0.427 57.598 58.100 -0.124 0.000 1.100 195 Y CB 1.645 40.009 38.460 -0.161 0.000 1.192 195 Y HN 0.751 nan 8.280 nan 0.000 0.458 196 E N 0.757 121.009 120.200 0.088 0.000 2.415 196 E HA 0.509 4.859 4.350 0.000 0.000 0.255 196 E C -0.898 175.718 176.600 0.027 0.000 0.936 196 E CA -0.798 55.627 56.400 0.042 0.000 0.876 196 E CB 1.244 30.960 29.700 0.027 0.000 1.696 196 E HN 0.529 nan 8.360 nan 0.000 0.435 197 M N -0.661 118.952 119.600 0.022 0.000 2.327 197 M HA 0.320 4.800 4.480 0.000 0.000 0.365 197 M C -0.125 176.181 176.300 0.010 0.000 0.992 197 M CA 0.250 55.559 55.300 0.015 0.000 0.985 197 M CB 0.729 33.346 32.600 0.028 0.000 1.673 197 M HN 0.526 nan 8.290 nan 0.000 0.586 198 E N -0.823 119.381 120.200 0.007 0.000 2.535 198 E HA 0.067 4.417 4.350 0.000 0.000 0.216 198 E C 1.789 178.383 176.600 -0.010 0.000 0.845 198 E CA 0.612 57.012 56.400 0.000 0.000 1.306 198 E CB 0.400 30.103 29.700 0.005 0.000 1.291 198 E HN 0.298 nan 8.360 nan 0.000 0.635 199 S N 0.957 116.652 115.700 -0.008 0.000 2.382 199 S HA -0.139 4.331 4.470 0.000 0.000 0.228 199 S C 2.224 176.814 174.600 -0.017 0.000 1.027 199 S CA 1.059 59.252 58.200 -0.013 0.000 0.991 199 S CB -0.324 62.870 63.200 -0.011 0.000 0.823 199 S HN 0.231 nan 8.310 nan 0.000 0.469 200 A N 1.773 124.586 122.820 -0.010 0.000 1.883 200 A HA -0.052 4.268 4.320 0.000 0.000 0.217 200 A C 2.464 180.048 177.584 0.001 0.000 1.186 200 A CA 2.217 54.255 52.037 0.003 0.000 0.624 200 A CB -1.728 17.279 19.000 0.012 0.000 0.822 200 A HN 0.579 nan 8.150 nan 0.000 0.444 201 T N -0.005 114.541 114.554 -0.013 0.000 2.674 201 T HA -0.129 4.221 4.350 0.000 0.000 0.265 201 T C 1.895 176.515 174.700 -0.133 0.000 1.039 201 T CA 1.535 63.611 62.100 -0.041 0.000 1.150 201 T CB -0.456 68.396 68.868 -0.026 0.000 0.864 201 T HN 0.370 nan 8.240 nan 0.000 0.427 202 L N 1.007 122.157 121.223 -0.122 0.000 1.989 202 L HA -0.036 4.304 4.340 0.000 0.000 0.211 202 L C 2.216 178.991 176.870 -0.159 0.000 1.071 202 L CA 1.723 56.457 54.840 -0.177 0.000 0.749 202 L CB -0.648 41.343 42.059 -0.113 0.000 0.890 202 L HN 0.245 nan 8.230 nan 0.000 0.431 203 L N -1.223 119.957 121.223 -0.072 0.000 2.056 203 L HA -0.181 4.159 4.340 0.000 0.000 0.207 203 L C 2.394 179.268 176.870 0.007 0.000 1.078 203 L CA 1.712 56.539 54.840 -0.020 0.000 0.749 203 L CB -1.172 40.895 42.059 0.013 0.000 0.901 203 L HN 0.325 nan 8.230 nan 0.000 0.433 204 T N 0.598 115.155 114.554 0.006 0.000 2.737 204 T HA -0.218 4.132 4.350 0.000 0.000 0.265 204 T C 1.857 176.492 174.700 -0.109 0.000 1.038 204 T CA 1.904 64.038 62.100 0.057 0.000 1.144 204 T CB -0.248 68.672 68.868 0.086 0.000 0.866 204 T HN 0.442 nan 8.240 nan 0.000 0.434 205 M N 0.207 119.607 119.600 -0.334 0.000 2.296 205 M HA -0.007 4.473 4.480 0.000 0.000 0.265 205 M C 2.136 178.186 176.300 -0.417 0.000 1.064 205 M CA 1.469 56.347 55.300 -0.703 0.000 1.109 205 M CB -0.962 30.759 32.600 -1.466 0.000 1.396 205 M HN 0.189 nan 8.290 nan 0.000 0.430 206 C N 1.233 120.373 119.300 -0.267 0.000 2.522 206 C HA 0.228 4.688 4.460 0.000 0.000 0.280 206 C C 3.236 178.216 174.990 -0.017 0.000 1.303 206 C CA 0.878 59.812 59.018 -0.140 0.000 1.709 206 C CB -1.023 26.656 27.740 -0.100 0.000 2.071 206 C HN 0.757 nan 8.230 nan 0.000 0.492 207 A N 1.047 123.896 122.820 0.048 0.000 2.067 207 A HA -0.103 4.217 4.320 0.000 0.000 0.219 207 A C 2.104 179.807 177.584 0.199 0.000 1.158 207 A CA 1.985 54.124 52.037 0.170 0.000 0.661 207 A CB -0.535 18.631 19.000 0.277 0.000 0.801 207 A HN 0.704 nan 8.150 nan 0.000 0.452 208 S N -2.005 113.700 115.700 0.008 0.000 2.556 208 S HA 0.193 4.663 4.470 0.000 0.000 0.216 208 S C 0.919 175.483 174.600 -0.060 0.000 0.970 208 S CA 0.172 58.274 58.200 -0.163 0.000 0.912 208 S CB 0.127 63.008 63.200 -0.532 0.000 0.790 208 S HN 0.616 nan 8.310 nan 0.000 0.504 209 Q N 0.214 120.004 119.800 -0.017 0.000 2.093 209 Q HA 0.333 4.673 4.340 0.000 0.000 0.217 209 Q C 0.646 176.666 176.000 0.033 0.000 0.785 209 Q CA 0.092 55.899 55.803 0.007 0.000 1.038 209 Q CB 1.117 29.849 28.738 -0.011 0.000 1.190 209 Q HN 0.648 nan 8.270 nan 0.000 0.468 210 G N 1.525 110.355 108.800 0.050 0.000 2.160 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 210 G C -0.144 174.800 174.900 0.074 0.000 1.008 210 G CA 0.216 45.354 45.100 0.063 0.000 0.724 210 G HN 0.243 nan 8.290 nan 0.000 0.514 211 L N -0.379 120.892 121.223 0.080 0.000 2.325 211 L HA 0.621 4.961 4.340 0.000 0.000 0.278 211 L C 0.993 177.942 176.870 0.132 0.000 1.023 211 L CA -1.114 53.804 54.840 0.129 0.000 0.811 211 L CB 1.365 43.526 42.059 0.170 0.000 1.249 211 L HN 0.047 nan 8.230 nan 0.000 0.431 212 R N 1.955 122.547 120.500 0.153 0.000 2.308 212 R HA 0.716 5.056 4.340 0.000 0.000 0.305 212 R C -0.632 175.771 176.300 0.172 0.000 1.053 212 R CA -0.409 55.768 56.100 0.128 0.000 0.957 212 R CB 1.367 31.719 30.300 0.086 0.000 1.022 212 R HN 0.712 nan 8.270 nan 0.000 0.461 213 A N 1.623 124.517 122.820 0.123 0.000 2.449 213 A HA 0.765 5.085 4.320 0.000 0.000 0.302 213 A C -0.643 176.985 177.584 0.074 0.000 1.048 213 A CA -0.650 51.459 52.037 0.120 0.000 0.708 213 A CB 2.135 21.178 19.000 0.072 0.000 1.274 213 A HN 0.759 nan 8.150 nan 0.000 0.410 214 G N -0.042 108.799 108.800 0.068 0.000 2.574 214 G HA2 0.669 4.629 3.960 0.000 0.000 0.299 214 G HA3 0.669 4.629 3.960 0.000 0.000 0.299 214 G C -1.134 173.787 174.900 0.035 0.000 1.298 214 G CA -0.569 44.553 45.100 0.037 0.000 0.952 214 G HN 1.064 nan 8.290 nan 0.000 0.477 215 M N 2.053 121.665 119.600 0.020 0.000 2.213 215 M HA 0.693 5.173 4.480 0.000 0.000 0.286 215 M C -1.827 174.481 176.300 0.013 0.000 1.008 215 M CA -0.754 54.557 55.300 0.018 0.000 0.937 215 M CB 1.972 34.579 32.600 0.012 0.000 1.600 215 M HN 0.636 nan 8.290 nan 0.000 0.450 216 V N 4.115 124.038 119.914 0.015 0.000 2.925 216 V HA 1.046 5.166 4.120 0.000 0.000 0.311 216 V C -1.608 174.497 176.094 0.018 0.000 1.104 216 V CA 0.081 62.390 62.300 0.015 0.000 0.954 216 V CB 2.039 33.869 31.823 0.011 0.000 1.022 216 V HN 1.170 nan 8.190 nan 0.000 0.427 217 A N 3.595 126.428 122.820 0.022 0.000 2.549 217 A HA 0.890 5.210 4.320 0.000 0.000 0.297 217 A C -0.290 177.312 177.584 0.030 0.000 1.061 217 A CA -0.120 51.931 52.037 0.023 0.000 0.690 217 A CB 1.856 20.867 19.000 0.018 0.000 1.287 217 A HN 1.547 nan 8.150 nan 0.000 0.402 218 G N 0.186 109.004 108.800 0.030 0.000 2.332 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 218 G C -0.477 174.436 174.900 0.022 0.000 1.123 218 G CA -0.346 44.773 45.100 0.032 0.000 0.873 218 G HN 0.921 nan 8.290 nan 0.000 0.460 219 V N 3.880 123.805 119.914 0.018 0.000 2.439 219 V HA 0.095 4.215 4.120 0.000 0.000 0.271 219 V C 1.295 177.391 176.094 0.004 0.000 1.040 219 V CA 0.115 62.418 62.300 0.006 0.000 1.002 219 V CB 0.511 32.331 31.823 -0.005 0.000 1.000 219 V HN 0.775 nan 8.190 nan 0.000 0.477 220 I N 2.951 123.527 120.570 0.010 0.000 4.070 220 I HA 0.485 4.655 4.170 0.000 0.000 0.328 220 I C 0.190 176.315 176.117 0.013 0.000 1.298 220 I CA 0.309 61.616 61.300 0.012 0.000 1.173 220 I CB 0.859 38.871 38.000 0.019 0.000 1.051 220 I HN 0.373 nan 8.210 nan 0.000 0.409 221 V N 1.603 121.523 119.914 0.010 0.000 2.969 221 V HA 0.388 4.508 4.120 0.000 0.000 0.304 221 V C -1.438 174.653 176.094 -0.006 0.000 1.192 221 V CA -0.616 61.690 62.300 0.009 0.000 0.962 221 V CB 2.422 34.259 31.823 0.024 0.000 1.045 221 V HN 0.332 nan 8.190 nan 0.000 0.428 222 N N 4.063 122.758 118.700 -0.009 0.000 2.417 222 N HA 0.362 5.102 4.740 0.000 0.000 0.274 222 N C 0.664 176.172 175.510 -0.005 0.000 0.987 222 N CA -0.605 52.432 53.050 -0.021 0.000 0.912 222 N CB 1.803 40.268 38.487 -0.035 0.000 1.177 222 N HN 0.523 nan 8.380 nan 0.000 0.490 223 R N 0.949 121.450 120.500 0.002 0.000 2.235 223 R HA -0.039 4.301 4.340 0.000 0.000 0.213 223 R C 1.510 177.824 176.300 0.025 0.000 1.059 223 R CA 1.075 57.189 56.100 0.024 0.000 0.997 223 R CB -0.469 29.865 30.300 0.055 0.000 0.884 223 R HN 0.686 nan 8.270 nan 0.000 0.462 224 T N -3.070 111.489 114.554 0.009 0.000 3.067 224 T HA 0.049 4.399 4.350 0.000 0.000 0.257 224 T C 1.702 176.407 174.700 0.008 0.000 1.105 224 T CA 0.347 62.452 62.100 0.010 0.000 1.104 224 T CB 0.340 69.208 68.868 -0.000 0.000 0.925 224 T HN 0.150 nan 8.240 nan 0.000 0.498 225 Q N -0.014 119.788 119.800 0.004 0.000 2.274 225 Q HA 0.369 4.709 4.340 0.000 0.000 0.198 225 Q C 1.242 177.249 176.000 0.011 0.000 0.955 225 Q CA 0.443 56.249 55.803 0.005 0.000 0.859 225 Q CB 0.446 29.183 28.738 -0.001 0.000 0.956 225 Q HN 0.504 nan 8.270 nan 0.000 0.516 226 Q N -1.730 118.078 119.800 0.013 0.000 2.943 226 Q HA 0.180 4.520 4.340 0.000 0.000 0.341 226 Q C -0.484 175.532 176.000 0.026 0.000 0.858 226 Q CA -0.425 55.390 55.803 0.020 0.000 0.804 226 Q CB 1.598 30.346 28.738 0.017 0.000 1.399 226 Q HN -0.053 nan 8.270 nan 0.000 0.511 227 E N -0.524 119.696 120.200 0.034 0.000 2.550 227 E HA 0.149 4.499 4.350 0.000 0.000 0.206 227 E C -0.140 176.491 176.600 0.053 0.000 0.845 227 E CA 0.264 56.691 56.400 0.045 0.000 1.461 227 E CB 0.835 30.569 29.700 0.057 0.000 1.452 227 E HN 0.545 nan 8.360 nan 0.000 0.780 228 I N 1.610 122.208 120.570 0.045 0.000 2.325 228 I HA 0.378 4.548 4.170 0.000 0.000 0.291 228 I C -2.519 173.619 176.117 0.034 0.000 1.019 228 I CA -2.154 59.173 61.300 0.045 0.000 1.302 228 I CB 0.542 38.566 38.000 0.038 0.000 1.401 228 I HN -0.289 nan 8.210 nan 0.000 0.485 229 P HA 0.184 nan 4.420 nan 0.000 0.277 229 P C -0.758 176.552 177.300 0.017 0.000 1.240 229 P CA -0.489 62.627 63.100 0.026 0.000 0.798 229 P CB 0.579 32.297 31.700 0.031 0.000 0.979 230 N N 0.739 119.446 118.700 0.011 0.000 2.518 230 N HA 0.180 4.920 4.740 0.000 0.000 0.283 230 N C 0.935 176.447 175.510 0.004 0.000 1.119 230 N CA -0.111 52.943 53.050 0.007 0.000 0.983 230 N CB 1.514 40.003 38.487 0.003 0.000 1.139 230 N HN 0.332 nan 8.380 nan 0.000 0.465 231 A N 3.806 126.628 122.820 0.002 0.000 1.854 231 A HA -0.100 4.220 4.320 0.000 0.000 0.214 231 A C 1.850 179.433 177.584 -0.002 0.000 1.192 231 A CA 1.353 53.390 52.037 -0.000 0.000 0.611 231 A CB -0.453 18.546 19.000 -0.001 0.000 0.832 231 A HN 0.864 nan 8.150 nan 0.000 0.442 232 E N -0.504 119.695 120.200 -0.003 0.000 2.047 232 E HA -0.141 4.209 4.350 0.000 0.000 0.191 232 E C 2.270 178.867 176.600 -0.006 0.000 0.987 232 E CA 1.849 58.246 56.400 -0.004 0.000 0.799 232 E CB -0.299 29.399 29.700 -0.004 0.000 0.752 232 E HN 0.821 nan 8.360 nan 0.000 0.449 233 T N -0.561 113.988 114.554 -0.007 0.000 2.915 233 T HA -0.126 4.224 4.350 0.000 0.000 0.269 233 T C 1.868 176.562 174.700 -0.009 0.000 1.071 233 T CA 0.796 62.889 62.100 -0.012 0.000 1.132 233 T CB -0.077 68.782 68.868 -0.015 0.000 0.878 233 T HN 0.038 nan 8.240 nan 0.000 0.479 234 M N 0.881 120.478 119.600 -0.004 0.000 2.117 234 M HA -0.095 4.385 4.480 0.000 0.000 0.262 234 M C 2.178 178.478 176.300 0.000 0.000 1.065 234 M CA 1.748 57.048 55.300 -0.000 0.000 1.114 234 M CB -0.300 32.301 32.600 0.001 0.000 1.361 234 M HN 0.236 nan 8.290 nan 0.000 0.408 235 K N -0.473 119.925 120.400 -0.002 0.000 2.103 235 K HA -0.128 4.192 4.320 0.000 0.000 0.204 235 K C 2.028 178.632 176.600 0.006 0.000 1.052 235 K CA 1.053 57.339 56.287 -0.001 0.000 0.945 235 K CB -0.049 32.448 32.500 -0.005 0.000 0.722 235 K HN 0.497 nan 8.250 nan 0.000 0.443 236 Q N -0.104 119.699 119.800 0.005 0.000 2.123 236 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 236 Q C 1.995 178.009 176.000 0.023 0.000 0.966 236 Q CA 1.387 57.197 55.803 0.013 0.000 0.845 236 Q CB -0.083 28.651 28.738 -0.007 0.000 0.907 236 Q HN 0.316 nan 8.270 nan 0.000 0.439 237 T N 1.150 115.707 114.554 0.005 0.000 2.812 237 T HA -0.133 4.217 4.350 0.000 0.000 0.264 237 T C 1.720 176.451 174.700 0.052 0.000 1.042 237 T CA 1.136 63.244 62.100 0.014 0.000 1.140 237 T CB -0.083 68.783 68.868 -0.003 0.000 0.870 237 T HN 0.349 nan 8.240 nan 0.000 0.445 238 E N 0.750 120.969 120.200 0.032 0.000 2.085 238 E HA -0.133 4.217 4.350 0.000 0.000 0.194 238 E C 2.387 179.006 176.600 0.033 0.000 0.994 238 E CA 1.030 57.445 56.400 0.025 0.000 0.801 238 E CB -0.068 29.635 29.700 0.006 0.000 0.743 238 E HN 0.286 nan 8.360 nan 0.000 0.453 239 S N -0.696 115.029 115.700 0.041 0.000 2.368 239 S HA -0.168 4.302 4.470 0.000 0.000 0.225 239 S C 1.733 176.371 174.600 0.063 0.000 1.030 239 S CA 0.736 58.959 58.200 0.039 0.000 0.999 239 S CB -0.314 62.912 63.200 0.043 0.000 0.844 239 S HN 0.419 nan 8.310 nan 0.000 0.459 240 H N 0.402 119.464 119.070 -0.013 0.000 2.321 240 H HA -0.040 4.516 4.556 0.000 0.000 0.300 240 H C 2.361 177.682 175.328 -0.012 0.000 1.087 240 H CA 1.444 57.485 56.048 -0.012 0.000 1.319 240 H CB -0.171 29.586 29.762 -0.008 0.000 1.379 240 H HN 0.443 nan 8.280 nan 0.000 0.501 241 A N 0.281 123.162 122.820 0.103 0.000 1.930 241 A HA -0.086 4.234 4.320 0.000 0.000 0.217 241 A C 2.713 180.300 177.584 0.005 0.000 1.175 241 A CA 1.190 53.254 52.037 0.046 0.000 0.627 241 A CB -0.714 18.314 19.000 0.047 0.000 0.815 241 A HN 0.246 nan 8.150 nan 0.000 0.443 242 V N 0.068 119.981 119.914 -0.001 0.000 2.407 242 V HA -0.248 3.872 4.120 0.000 0.000 0.248 242 V C 2.523 178.594 176.094 -0.037 0.000 1.055 242 V CA 2.390 64.678 62.300 -0.020 0.000 1.049 242 V CB -0.564 31.244 31.823 -0.025 0.000 0.662 242 V HN 0.698 nan 8.190 nan 0.000 0.455 243 K N 0.113 120.480 120.400 -0.055 0.000 2.057 243 K HA -0.140 4.180 4.320 0.000 0.000 0.207 243 K C 1.949 178.503 176.600 -0.078 0.000 1.049 243 K CA 1.670 57.908 56.287 -0.082 0.000 0.931 243 K CB -0.268 32.150 32.500 -0.136 0.000 0.714 243 K HN 0.407 nan 8.250 nan 0.000 0.440 244 I N -0.089 120.436 120.570 -0.075 0.000 2.202 244 I HA -0.245 3.925 4.170 0.000 0.000 0.242 244 I C 2.198 178.292 176.117 -0.038 0.000 1.091 244 I CA 0.818 62.083 61.300 -0.057 0.000 1.368 244 I CB -0.180 37.796 38.000 -0.040 0.000 1.058 244 I HN 0.047 nan 8.210 nan 0.000 0.410 245 V N 0.214 120.111 119.914 -0.027 0.000 2.407 245 V HA -0.209 3.911 4.120 0.000 0.000 0.248 245 V C 2.329 178.409 176.094 -0.023 0.000 1.055 245 V CA 1.690 63.979 62.300 -0.019 0.000 1.049 245 V CB 0.126 31.944 31.823 -0.008 0.000 0.662 245 V HN 0.223 nan 8.190 nan 0.000 0.455 246 V N -0.095 119.801 119.914 -0.029 0.000 2.379 246 V HA -0.163 3.957 4.120 0.000 0.000 0.245 246 V C 2.518 178.594 176.094 -0.031 0.000 1.044 246 V CA 2.089 64.372 62.300 -0.029 0.000 1.036 246 V CB -0.602 31.202 31.823 -0.031 0.000 0.664 246 V HN 0.634 nan 8.190 nan 0.000 0.453 247 E N 0.962 121.139 120.200 -0.038 0.000 2.110 247 E HA -0.150 4.200 4.350 0.000 0.000 0.193 247 E C 2.085 178.663 176.600 -0.037 0.000 0.988 247 E CA 1.591 57.967 56.400 -0.039 0.000 0.804 247 E CB -0.411 29.259 29.700 -0.049 0.000 0.745 247 E HN 0.511 nan 8.360 nan 0.000 0.458 248 A N 0.570 123.369 122.820 -0.036 0.000 1.929 248 A HA 0.067 4.387 4.320 0.000 0.000 0.216 248 A C 2.404 179.969 177.584 -0.032 0.000 1.176 248 A CA 1.688 53.703 52.037 -0.036 0.000 0.628 248 A CB -0.822 18.158 19.000 -0.034 0.000 0.816 248 A HN 0.353 nan 8.150 nan 0.000 0.444 249 A N -0.305 122.498 122.820 -0.028 0.000 1.972 249 A HA -0.148 4.172 4.320 0.000 0.000 0.219 249 A C 2.206 179.773 177.584 -0.027 0.000 1.169 249 A CA 1.456 53.476 52.037 -0.027 0.000 0.635 249 A CB -0.464 18.521 19.000 -0.025 0.000 0.810 249 A HN 0.521 nan 8.150 nan 0.000 0.446 250 R N -0.757 119.727 120.500 -0.027 0.000 2.105 250 R HA -0.109 4.231 4.340 0.000 0.000 0.239 250 R C 2.227 178.512 176.300 -0.025 0.000 1.135 250 R CA 1.722 57.807 56.100 -0.024 0.000 0.967 250 R CB -0.189 30.097 30.300 -0.025 0.000 0.861 250 R HN 0.485 nan 8.270 nan 0.000 0.442 251 R N -0.221 120.261 120.500 -0.029 0.000 2.236 251 R HA 0.038 4.378 4.340 0.000 0.000 0.208 251 R C 1.456 177.739 176.300 -0.028 0.000 1.036 251 R CA 0.596 56.678 56.100 -0.030 0.000 1.001 251 R CB 0.226 30.503 30.300 -0.037 0.000 0.896 251 R HN 0.182 nan 8.270 nan 0.000 0.464 252 L N 0.134 121.340 121.223 -0.028 0.000 2.693 252 L HA 0.222 4.562 4.340 0.000 0.000 0.235 252 L C 0.364 177.220 176.870 -0.024 0.000 1.127 252 L CA -0.239 54.586 54.840 -0.026 0.000 0.914 252 L CB 0.227 42.270 42.059 -0.028 0.000 1.193 252 L HN 0.038 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502