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 1u1c_1_C 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 0.000 174.546 174.600 -0.090 0.000 1.055 4 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 4 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 5 D N 1.900 122.238 120.400 -0.103 0.000 2.360 5 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 5 D C 1.016 177.176 176.300 -0.234 0.000 1.047 5 D CA 0.902 54.816 54.000 -0.143 0.000 0.854 5 D CB 0.626 41.363 40.800 -0.105 0.000 0.936 5 D HN 0.534 nan 8.370 nan 0.000 0.514 6 V N -2.842 116.942 119.914 -0.217 0.000 3.019 6 V HA 0.442 4.562 4.120 -0.000 0.000 0.317 6 V C 0.873 176.818 176.094 -0.248 0.000 1.094 6 V CA -0.914 61.221 62.300 -0.274 0.000 1.000 6 V CB 1.330 33.073 31.823 -0.133 0.000 1.060 6 V HN -0.153 nan 8.190 nan 0.000 0.443 7 F N -0.344 119.537 119.950 -0.116 0.000 2.456 7 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 7 F C 1.948 177.461 175.800 -0.478 0.000 1.104 7 F CA 1.728 59.559 58.000 -0.282 0.000 1.435 7 F CB 0.142 38.957 39.000 -0.309 0.000 1.078 7 F HN 0.728 nan 8.300 nan 0.000 0.546 8 H N -1.969 117.132 119.070 0.051 0.000 2.573 8 H HA 0.193 4.749 4.556 0.000 0.000 0.236 8 H C 1.857 177.161 175.328 -0.039 0.000 0.907 8 H CA 0.195 56.241 56.048 -0.004 0.000 1.058 8 H CB -0.046 29.671 29.762 -0.074 0.000 1.417 8 H HN -0.050 nan 8.280 nan 0.000 0.425 9 L N 0.103 121.334 121.223 0.014 0.000 2.217 9 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 9 L C 1.065 178.018 176.870 0.139 0.000 1.107 9 L CA 0.863 55.737 54.840 0.056 0.000 0.783 9 L CB -0.313 41.734 42.059 -0.020 0.000 0.919 9 L HN 0.568 nan 8.230 nan 0.000 0.442 10 G N 1.170 109.972 108.800 0.004 0.000 2.256 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.272 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.272 10 G C -0.297 174.637 174.900 0.057 0.000 1.076 10 G CA 0.014 45.109 45.100 -0.008 0.000 0.882 10 G HN 0.254 nan 8.290 nan 0.000 0.497 11 L N -0.123 121.108 121.223 0.013 0.000 2.388 11 L HA 0.817 5.157 4.340 -0.000 0.000 0.264 11 L C 0.680 177.536 176.870 -0.022 0.000 0.998 11 L CA -0.702 54.142 54.840 0.007 0.000 0.817 11 L CB 2.358 44.427 42.059 0.016 0.000 1.338 11 L HN 0.324 nan 8.230 nan 0.000 0.414 12 T N -2.963 111.578 114.554 -0.021 0.000 2.944 12 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 12 T C 0.700 175.384 174.700 -0.027 0.000 1.010 12 T CA -0.795 61.286 62.100 -0.031 0.000 1.025 12 T CB 2.019 70.870 68.868 -0.028 0.000 1.079 12 T HN 0.622 nan 8.240 nan 0.000 0.516 13 K N 0.312 120.693 120.400 -0.031 0.000 2.211 13 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 13 K C 2.098 178.685 176.600 -0.022 0.000 1.047 13 K CA 1.153 57.424 56.287 -0.026 0.000 0.935 13 K CB -0.139 32.344 32.500 -0.027 0.000 0.728 13 K HN 0.531 nan 8.250 nan 0.000 0.452 14 N N 0.741 119.428 118.700 -0.022 0.000 2.270 14 N HA -0.124 4.616 4.740 -0.000 0.000 0.181 14 N C 0.842 176.340 175.510 -0.020 0.000 1.016 14 N CA 1.032 54.070 53.050 -0.020 0.000 0.870 14 N CB 0.001 38.476 38.487 -0.020 0.000 0.979 14 N HN 0.250 nan 8.380 nan 0.000 0.431 15 D N 0.823 121.211 120.400 -0.020 0.000 2.178 15 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 15 D C 1.839 178.128 176.300 -0.018 0.000 0.980 15 D CA 0.540 54.528 54.000 -0.021 0.000 0.842 15 D CB 0.048 40.837 40.800 -0.018 0.000 0.948 15 D HN 0.176 nan 8.370 nan 0.000 0.472 16 L N 0.254 121.467 121.223 -0.016 0.000 2.240 16 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 16 L C 0.856 177.717 176.870 -0.017 0.000 1.106 16 L CA 0.699 55.530 54.840 -0.015 0.000 0.793 16 L CB -0.264 41.784 42.059 -0.019 0.000 0.927 16 L HN 0.004 nan 8.230 nan 0.000 0.446 17 Q N -0.458 119.332 119.800 -0.017 0.000 2.487 17 Q HA -0.247 4.093 4.340 -0.000 0.000 0.279 17 Q C 0.949 176.939 176.000 -0.017 0.000 1.228 17 Q CA 0.382 56.175 55.803 -0.016 0.000 0.873 17 Q CB -2.130 26.600 28.738 -0.014 0.000 1.260 17 Q HN 0.634 nan 8.270 nan 0.000 0.471 18 G N -1.665 107.123 108.800 -0.020 0.000 2.160 18 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 18 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 18 G C 0.184 175.067 174.900 -0.028 0.000 1.022 18 G CA 0.305 45.392 45.100 -0.022 0.000 0.741 18 G HN 1.048 nan 8.290 nan 0.000 0.508 19 A N -0.103 122.698 122.820 -0.032 0.000 2.440 19 A HA 0.724 5.044 4.320 -0.000 0.000 0.251 19 A C 1.447 178.992 177.584 -0.065 0.000 1.089 19 A CA 1.274 53.285 52.037 -0.044 0.000 0.779 19 A CB 0.437 19.413 19.000 -0.039 0.000 1.022 19 A HN 1.482 nan 8.150 nan 0.000 0.492 20 T N 0.482 114.989 114.554 -0.079 0.000 2.971 20 T HA 0.313 4.663 4.350 -0.000 0.000 0.252 20 T C 0.300 174.896 174.700 -0.173 0.000 1.022 20 T CA 0.094 62.130 62.100 -0.107 0.000 0.980 20 T CB -0.291 68.533 68.868 -0.073 0.000 1.044 20 T HN 0.399 nan 8.240 nan 0.000 0.501 21 L N 1.746 122.878 121.223 -0.152 0.000 2.334 21 L HA 0.814 5.154 4.340 -0.000 0.000 0.276 21 L C -1.095 175.664 176.870 -0.186 0.000 1.014 21 L CA -0.827 53.902 54.840 -0.184 0.000 0.815 21 L CB 1.712 43.706 42.059 -0.108 0.000 1.268 21 L HN 0.283 nan 8.230 nan 0.000 0.428 22 A N 5.498 128.169 122.820 -0.247 0.000 2.398 22 A HA 0.686 5.006 4.320 -0.000 0.000 0.301 22 A C -1.080 176.477 177.584 -0.043 0.000 1.041 22 A CA -0.498 51.453 52.037 -0.143 0.000 0.711 22 A CB 1.009 19.902 19.000 -0.178 0.000 1.240 22 A HN 0.618 nan 8.150 nan 0.000 0.420 23 I N 2.443 123.019 120.570 0.011 0.000 2.342 23 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 23 I C -0.081 176.083 176.117 0.080 0.000 1.010 23 I CA -0.595 60.730 61.300 0.042 0.000 1.308 23 I CB 1.685 39.699 38.000 0.023 0.000 1.400 23 I HN 0.425 nan 8.210 nan 0.000 0.488 24 V N 5.671 125.648 119.914 0.105 0.000 2.284 24 V HA 0.540 4.660 4.120 -0.000 0.000 0.274 24 V C -2.534 173.611 176.094 0.084 0.000 1.023 24 V CA -1.940 60.433 62.300 0.123 0.000 0.808 24 V CB 0.444 32.376 31.823 0.181 0.000 1.035 24 V HN 0.468 nan 8.190 nan 0.000 0.445 25 P HA 0.357 nan 4.420 nan 0.000 0.278 25 P C 0.879 178.206 177.300 0.046 0.000 1.258 25 P CA 0.100 63.226 63.100 0.043 0.000 0.811 25 P CB 1.998 33.712 31.700 0.023 0.000 1.063 26 G N -0.042 108.774 108.800 0.027 0.000 2.408 26 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.213 26 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.213 26 G C 0.210 175.109 174.900 -0.002 0.000 1.177 26 G CA 0.425 45.535 45.100 0.017 0.000 0.802 26 G HN 0.506 nan 8.290 nan 0.000 0.533 27 D N 0.881 121.277 120.400 -0.008 0.000 2.343 27 D HA 0.226 4.866 4.640 -0.000 0.000 0.255 27 D C -1.051 175.240 176.300 -0.015 0.000 1.187 27 D CA -2.415 51.572 54.000 -0.022 0.000 0.875 27 D CB 1.930 42.714 40.800 -0.027 0.000 1.136 27 D HN 0.033 nan 8.370 nan 0.000 0.469 28 P HA -0.090 nan 4.420 nan 0.000 0.225 28 P C 0.352 177.646 177.300 -0.009 0.000 1.148 28 P CA 0.694 63.797 63.100 0.005 0.000 0.779 28 P CB 0.471 32.171 31.700 -0.000 0.000 0.780 29 D N -0.437 119.946 120.400 -0.028 0.000 2.317 29 D HA -0.050 4.590 4.640 -0.000 0.000 0.211 29 D C 1.999 178.255 176.300 -0.072 0.000 0.966 29 D CA 0.540 54.514 54.000 -0.043 0.000 0.876 29 D CB -0.069 40.709 40.800 -0.038 0.000 0.927 29 D HN 0.244 nan 8.370 nan 0.000 0.519 30 R N 0.418 120.879 120.500 -0.064 0.000 2.210 30 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 30 R C 2.185 178.413 176.300 -0.120 0.000 1.010 30 R CA 0.061 56.114 56.100 -0.079 0.000 1.008 30 R CB 0.259 30.532 30.300 -0.046 0.000 0.923 30 R HN -0.014 nan 8.270 nan 0.000 0.469 31 V N 1.082 120.925 119.914 -0.118 0.000 2.332 31 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 31 V C 2.251 178.080 176.094 -0.442 0.000 1.055 31 V CA 1.871 64.074 62.300 -0.162 0.000 1.038 31 V CB -0.433 31.370 31.823 -0.032 0.000 0.651 31 V HN 0.390 nan 8.190 nan 0.000 0.450 32 E N 0.048 119.897 120.200 -0.584 0.000 2.077 32 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 32 E C 2.345 178.607 176.600 -0.563 0.000 0.989 32 E CA 1.252 57.108 56.400 -0.906 0.000 0.800 32 E CB -0.005 29.336 29.700 -0.597 0.000 0.746 32 E HN 0.573 nan 8.360 nan 0.000 0.452 33 K N 0.072 120.280 120.400 -0.320 0.000 2.057 33 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 33 K C 2.235 178.732 176.600 -0.171 0.000 1.050 33 K CA 1.109 57.274 56.287 -0.203 0.000 0.935 33 K CB -0.074 32.347 32.500 -0.130 0.000 0.715 33 K HN 0.168 nan 8.250 nan 0.000 0.439 34 I N 0.767 121.240 120.570 -0.162 0.000 2.286 34 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 34 I C 2.413 178.470 176.117 -0.100 0.000 1.104 34 I CA 0.986 62.223 61.300 -0.104 0.000 1.397 34 I CB -0.253 37.706 38.000 -0.069 0.000 1.072 34 I HN 0.091 nan 8.210 nan 0.000 0.417 35 A N 0.599 123.327 122.820 -0.152 0.000 2.015 35 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 35 A C 2.454 180.002 177.584 -0.061 0.000 1.163 35 A CA 1.463 53.456 52.037 -0.073 0.000 0.646 35 A CB -0.659 18.324 19.000 -0.028 0.000 0.806 35 A HN 0.405 nan 8.150 nan 0.000 0.448 36 A N -0.735 121.994 122.820 -0.151 0.000 2.119 36 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 36 A C 1.914 179.471 177.584 -0.045 0.000 1.153 36 A CA 0.999 52.981 52.037 -0.092 0.000 0.692 36 A CB -0.413 18.503 19.000 -0.140 0.000 0.799 36 A HN 0.440 nan 8.150 nan 0.000 0.458 37 L N -1.061 120.132 121.223 -0.050 0.000 2.478 37 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 37 L C 1.151 178.011 176.870 -0.017 0.000 1.140 37 L CA 0.239 55.058 54.840 -0.034 0.000 0.842 37 L CB -0.130 41.904 42.059 -0.042 0.000 0.953 37 L HN 0.405 nan 8.230 nan 0.000 0.452 38 M N -1.405 118.191 119.600 -0.005 0.000 2.649 38 M HA 0.211 4.691 4.480 -0.000 0.000 0.294 38 M C -0.379 175.934 176.300 0.022 0.000 1.206 38 M CA -0.683 54.622 55.300 0.008 0.000 0.928 38 M CB 0.952 33.561 32.600 0.015 0.000 1.571 38 M HN -0.125 nan 8.290 nan 0.000 0.501 39 D N 1.361 121.775 120.400 0.022 0.000 2.345 39 D HA 0.128 4.768 4.640 -0.000 0.000 0.247 39 D C -0.608 175.718 176.300 0.043 0.000 1.108 39 D CA 0.066 54.082 54.000 0.027 0.000 0.894 39 D CB 0.675 41.485 40.800 0.016 0.000 1.203 39 D HN 0.424 nan 8.370 nan 0.000 0.430 40 K N 0.395 120.824 120.400 0.048 0.000 4.405 40 K HA -0.134 4.186 4.320 -0.000 0.000 0.287 40 K C -2.546 174.112 176.600 0.096 0.000 0.905 40 K CA 0.154 56.476 56.287 0.058 0.000 0.867 40 K CB -0.949 31.572 32.500 0.035 0.000 1.652 40 K HN 0.310 nan 8.250 nan 0.000 0.435 41 P HA 0.254 nan 4.420 nan 0.000 0.293 41 P C -0.702 176.769 177.300 0.285 0.000 1.313 41 P CA -0.439 62.848 63.100 0.311 0.000 0.787 41 P CB 1.465 33.387 31.700 0.371 0.000 0.910 42 V N 3.995 123.968 119.914 0.099 0.000 2.638 42 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 42 V C 0.345 175.968 176.094 -0.786 0.000 1.052 42 V CA -0.918 61.203 62.300 -0.298 0.000 0.885 42 V CB 2.160 33.887 31.823 -0.161 0.000 0.999 42 V HN 0.431 nan 8.190 nan 0.000 0.424 43 K N 3.097 122.651 120.400 -1.409 0.000 2.368 43 K HA 0.425 4.745 4.320 -0.000 0.000 0.282 43 K C 0.224 176.450 176.600 -0.624 0.000 1.035 43 K CA -0.130 55.257 56.287 -1.500 0.000 0.973 43 K CB 0.772 32.520 32.500 -1.254 0.000 0.957 43 K HN 0.643 nan 8.250 nan 0.000 0.474 44 L N 2.589 123.562 121.223 -0.417 0.000 2.347 44 L HA 0.351 4.691 4.340 -0.000 0.000 0.196 44 L C 0.343 177.149 176.870 -0.107 0.000 1.072 44 L CA 0.137 54.865 54.840 -0.186 0.000 0.817 44 L CB 0.420 42.424 42.059 -0.091 0.000 1.029 44 L HN 0.734 nan 8.230 nan 0.000 0.478 45 A N -1.284 121.497 122.820 -0.065 0.000 2.612 45 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 45 A C -1.154 176.420 177.584 -0.016 0.000 1.075 45 A CA -0.291 51.738 52.037 -0.014 0.000 0.680 45 A CB 1.831 20.916 19.000 0.141 0.000 1.279 45 A HN -0.145 nan 8.150 nan 0.000 0.411 46 S N 0.130 115.725 115.700 -0.175 0.000 2.737 46 S HA 0.622 5.092 4.470 -0.000 0.000 0.269 46 S C -1.721 172.678 174.600 -0.336 0.000 1.150 46 S CA -0.263 57.866 58.200 -0.119 0.000 1.077 46 S CB 0.106 63.272 63.200 -0.056 0.000 1.075 46 S HN 0.739 nan 8.310 nan 0.000 0.476 47 H N 2.510 121.677 119.070 0.162 0.000 2.689 47 H HA 0.613 5.169 4.556 -0.000 0.000 0.346 47 H C 0.569 176.009 175.328 0.186 0.000 1.037 47 H CA -0.694 55.458 56.048 0.175 0.000 1.234 47 H CB 1.261 31.149 29.762 0.209 0.000 1.572 47 H HN 0.689 nan 8.280 nan 0.000 0.524 48 R N 0.925 121.545 120.500 0.200 0.000 3.951 48 R HA -0.257 4.083 4.340 -0.000 0.000 0.335 48 R C 0.820 177.062 176.300 -0.097 0.000 0.258 48 R CA 2.071 58.203 56.100 0.053 0.000 1.115 48 R CB -0.769 29.577 30.300 0.077 0.000 0.967 48 R HN 0.815 nan 8.270 nan 0.000 0.574 49 E N 1.613 121.590 120.200 -0.372 0.000 2.538 49 E HA 0.115 4.465 4.350 -0.000 0.000 0.207 49 E C -0.350 175.979 176.600 -0.451 0.000 1.002 49 E CA 0.138 56.276 56.400 -0.437 0.000 0.952 49 E CB 0.418 29.809 29.700 -0.515 0.000 1.031 49 E HN 0.368 nan 8.360 nan 0.000 0.476 50 F N 1.835 121.843 119.950 0.096 0.000 2.293 50 F HA 0.335 4.862 4.527 -0.000 0.000 0.370 50 F C 0.063 175.935 175.800 0.120 0.000 1.090 50 F CA -0.700 57.367 58.000 0.111 0.000 1.133 50 F CB 1.560 40.642 39.000 0.137 0.000 1.360 50 F HN -0.301 nan 8.300 nan 0.000 0.489 51 T N 1.790 116.491 114.554 0.246 0.000 2.758 51 T HA 0.423 4.773 4.350 -0.000 0.000 0.285 51 T C -0.068 174.795 174.700 0.272 0.000 0.981 51 T CA -0.596 61.640 62.100 0.227 0.000 0.965 51 T CB 1.157 70.144 68.868 0.198 0.000 0.927 51 T HN 0.376 nan 8.240 nan 0.000 0.448 52 T N 3.253 117.958 114.554 0.252 0.000 2.792 52 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 52 T C -1.083 173.755 174.700 0.230 0.000 0.990 52 T CA -0.662 61.576 62.100 0.230 0.000 0.960 52 T CB 0.756 69.713 68.868 0.148 0.000 0.939 52 T HN 0.486 nan 8.240 nan 0.000 0.439 53 W N 2.136 123.458 121.300 0.036 0.000 2.702 53 W HA 0.567 5.227 4.660 -0.000 0.000 0.331 53 W C 0.204 176.731 176.519 0.014 0.000 1.049 53 W CA -1.049 56.309 57.345 0.021 0.000 1.230 53 W CB 1.363 30.833 29.460 0.016 0.000 1.408 53 W HN 0.422 nan 8.180 nan 0.000 0.492 54 R N 2.398 122.984 120.500 0.143 0.000 2.368 54 R HA 0.820 5.160 4.340 -0.000 0.000 0.302 54 R C -0.479 175.901 176.300 0.133 0.000 1.002 54 R CA -0.157 56.000 56.100 0.095 0.000 0.929 54 R CB 0.888 31.198 30.300 0.016 0.000 1.073 54 R HN 0.614 nan 8.270 nan 0.000 0.464 55 A N 3.085 125.967 122.820 0.103 0.000 2.530 55 A HA 0.481 4.801 4.320 -0.000 0.000 0.288 55 A C -1.464 176.149 177.584 0.047 0.000 1.172 55 A CA -0.700 51.392 52.037 0.091 0.000 0.733 55 A CB 1.832 20.890 19.000 0.098 0.000 1.320 55 A HN 0.744 nan 8.150 nan 0.000 0.419 56 E N -0.378 119.845 120.200 0.037 0.000 2.234 56 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 56 E C -2.187 174.420 176.600 0.012 0.000 0.877 56 E CA -0.558 55.854 56.400 0.019 0.000 0.758 56 E CB 1.895 31.604 29.700 0.016 0.000 1.170 56 E HN 0.475 nan 8.360 nan 0.000 0.415 57 L N 4.589 125.814 121.223 0.003 0.000 2.406 57 L HA 0.344 4.684 4.340 -0.000 0.000 0.270 57 L C -1.126 175.741 176.870 -0.006 0.000 0.982 57 L CA -0.070 54.769 54.840 -0.002 0.000 0.843 57 L CB 1.347 43.402 42.059 -0.006 0.000 1.225 57 L HN 0.594 nan 8.230 nan 0.000 0.412 58 D N 4.613 125.009 120.400 -0.006 0.000 2.689 58 D HA -0.187 4.453 4.640 -0.000 0.000 0.237 58 D C 1.030 177.326 176.300 -0.006 0.000 1.148 58 D CA 1.630 55.626 54.000 -0.007 0.000 0.656 58 D CB -0.869 39.925 40.800 -0.010 0.000 1.050 58 D HN 1.223 nan 8.370 nan 0.000 0.426 59 G N -0.249 108.548 108.800 -0.004 0.000 2.176 59 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 59 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 59 G C 0.175 175.071 174.900 -0.006 0.000 1.024 59 G CA 0.793 45.891 45.100 -0.004 0.000 0.755 59 G HN 0.502 nan 8.290 nan 0.000 0.507 60 K N 0.363 120.760 120.400 -0.006 0.000 2.513 60 K HA 0.467 4.787 4.320 -0.000 0.000 0.251 60 K C -2.711 173.885 176.600 -0.008 0.000 0.939 60 K CA -2.105 54.176 56.287 -0.009 0.000 0.793 60 K CB 3.123 35.615 32.500 -0.013 0.000 1.241 60 K HN -0.028 nan 8.250 nan 0.000 0.431 61 P HA 0.095 nan 4.420 nan 0.000 0.271 61 P C -0.794 176.500 177.300 -0.011 0.000 1.220 61 P CA -0.299 62.798 63.100 -0.005 0.000 0.768 61 P CB 0.931 32.626 31.700 -0.008 0.000 0.848 62 V N 4.522 124.436 119.914 -0.000 0.000 2.876 62 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 62 V C 0.237 176.340 176.094 0.015 0.000 1.085 62 V CA -0.841 61.456 62.300 -0.006 0.000 0.945 62 V CB 2.470 34.290 31.823 -0.005 0.000 1.017 62 V HN 0.393 nan 8.190 nan 0.000 0.428 63 I N 3.294 123.865 120.570 0.003 0.000 2.412 63 I HA 0.505 4.675 4.170 -0.000 0.000 0.296 63 I C -0.359 175.791 176.117 0.055 0.000 0.987 63 I CA -0.553 60.767 61.300 0.034 0.000 1.180 63 I CB 1.911 39.917 38.000 0.010 0.000 1.340 63 I HN 0.300 nan 8.210 nan 0.000 0.455 64 V N 5.444 125.422 119.914 0.107 0.000 2.378 64 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 64 V C -0.378 175.808 176.094 0.153 0.000 1.016 64 V CA -0.491 61.876 62.300 0.112 0.000 0.840 64 V CB 1.926 33.806 31.823 0.096 0.000 0.994 64 V HN 0.896 nan 8.190 nan 0.000 0.431 65 C N 5.246 124.632 119.300 0.143 0.000 2.481 65 C HA 0.696 5.156 4.460 -0.000 0.000 0.324 65 C C 0.555 175.654 174.990 0.182 0.000 1.170 65 C CA -0.432 58.693 59.018 0.179 0.000 1.361 65 C CB 1.058 28.904 27.740 0.177 0.000 1.977 65 C HN 1.014 nan 8.230 nan 0.000 0.459 66 S N 3.576 119.392 115.700 0.193 0.000 2.549 66 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 66 S C 0.961 175.706 174.600 0.243 0.000 1.321 66 S CA 0.388 58.684 58.200 0.159 0.000 1.054 66 S CB 1.230 64.488 63.200 0.096 0.000 0.899 66 S HN 1.025 nan 8.310 nan 0.000 0.497 67 T N -0.426 114.231 114.554 0.172 0.000 3.037 67 T HA 0.517 4.867 4.350 -0.000 0.000 0.252 67 T C 1.199 175.954 174.700 0.091 0.000 1.073 67 T CA 0.228 62.457 62.100 0.214 0.000 1.091 67 T CB -0.865 68.083 68.868 0.134 0.000 0.935 67 T HN 1.888 nan 8.240 nan 0.000 0.488 68 G N 1.470 110.265 108.800 -0.009 0.000 2.796 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.571 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.571 68 G C -0.625 174.257 174.900 -0.030 0.000 1.370 68 G CA -0.568 44.486 45.100 -0.077 0.000 0.856 68 G HN 0.622 nan 8.290 nan 0.000 0.538 69 I N 2.216 122.761 120.570 -0.042 0.000 2.416 69 I HA 0.505 4.675 4.170 -0.000 0.000 0.288 69 I C 1.141 177.254 176.117 -0.007 0.000 1.051 69 I CA 1.201 62.490 61.300 -0.018 0.000 1.375 69 I CB 0.496 38.479 38.000 -0.028 0.000 1.407 69 I HN 1.992 nan 8.210 nan 0.000 0.516 70 G N 3.990 112.795 108.800 0.008 0.000 2.629 70 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 70 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 70 G C 0.522 175.430 174.900 0.013 0.000 1.232 70 G CA -0.474 44.632 45.100 0.011 0.000 0.803 70 G HN 0.899 nan 8.290 nan 0.000 0.638 71 G N 0.377 109.183 108.800 0.010 0.000 2.418 71 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 71 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 71 G C 0.154 175.064 174.900 0.017 0.000 1.158 71 G CA 2.091 47.197 45.100 0.010 0.000 0.771 71 G HN 0.692 nan 8.290 nan 0.000 0.545 72 P HA -0.151 nan 4.420 nan 0.000 0.213 72 P C 2.449 179.779 177.300 0.051 0.000 1.170 72 P CA 2.541 65.645 63.100 0.006 0.000 0.902 72 P CB -0.253 31.442 31.700 -0.008 0.000 0.789 73 S N -2.336 113.410 115.700 0.077 0.000 2.428 73 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 73 S C 1.902 176.652 174.600 0.251 0.000 1.014 73 S CA 1.548 59.870 58.200 0.204 0.000 0.957 73 S CB -1.866 61.402 63.200 0.113 0.000 0.784 73 S HN 0.092 nan 8.310 nan 0.000 0.499 74 T N 3.160 117.790 114.554 0.125 0.000 2.746 74 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 74 T C 2.328 177.034 174.700 0.009 0.000 1.039 74 T CA 1.836 63.979 62.100 0.073 0.000 1.142 74 T CB -0.705 68.174 68.868 0.017 0.000 0.866 74 T HN 0.789 nan 8.240 nan 0.000 0.444 75 S N 1.218 116.931 115.700 0.021 0.000 2.402 75 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 75 S C 2.075 176.694 174.600 0.033 0.000 1.021 75 S CA 0.715 58.934 58.200 0.032 0.000 0.974 75 S CB -0.733 62.588 63.200 0.203 0.000 0.800 75 S HN 0.498 nan 8.310 nan 0.000 0.484 76 I N 2.213 122.789 120.570 0.011 0.000 2.202 76 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 76 I C 3.123 179.134 176.117 -0.177 0.000 1.091 76 I CA 1.141 62.388 61.300 -0.090 0.000 1.368 76 I CB -0.697 37.174 38.000 -0.215 0.000 1.058 76 I HN 0.428 nan 8.210 nan 0.000 0.410 77 A N 0.406 123.117 122.820 -0.181 0.000 1.877 77 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 77 A C 2.422 179.982 177.584 -0.040 0.000 1.186 77 A CA 1.897 53.836 52.037 -0.163 0.000 0.620 77 A CB -1.007 18.034 19.000 0.069 0.000 0.822 77 A HN 0.240 nan 8.150 nan 0.000 0.443 78 V N 0.190 120.051 119.914 -0.088 0.000 2.307 78 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 78 V C 2.631 178.666 176.094 -0.099 0.000 1.045 78 V CA 2.441 64.602 62.300 -0.233 0.000 1.024 78 V CB -0.763 30.709 31.823 -0.585 0.000 0.651 78 V HN 0.780 nan 8.190 nan 0.000 0.449 79 E N 0.950 121.107 120.200 -0.072 0.000 2.051 79 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 79 E C 2.061 178.683 176.600 0.037 0.000 0.991 79 E CA 1.959 58.363 56.400 0.007 0.000 0.799 79 E CB -0.308 29.431 29.700 0.065 0.000 0.748 79 E HN 0.665 nan 8.360 nan 0.000 0.449 80 E N -0.396 119.812 120.200 0.014 0.000 2.208 80 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 80 E C 2.121 178.735 176.600 0.024 0.000 0.988 80 E CA 0.627 57.028 56.400 0.001 0.000 0.828 80 E CB -0.017 29.661 29.700 -0.036 0.000 0.763 80 E HN 0.307 nan 8.360 nan 0.000 0.478 81 L N 0.318 121.589 121.223 0.081 0.000 2.109 81 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 81 L C 2.470 179.427 176.870 0.144 0.000 1.086 81 L CA 0.798 55.715 54.840 0.129 0.000 0.760 81 L CB -0.238 41.968 42.059 0.246 0.000 0.910 81 L HN 0.125 nan 8.230 nan 0.000 0.437 82 A N -0.754 122.197 122.820 0.219 0.000 1.972 82 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 82 A C 2.198 179.830 177.584 0.080 0.000 1.169 82 A CA 1.376 53.523 52.037 0.184 0.000 0.635 82 A CB -0.390 18.723 19.000 0.188 0.000 0.810 82 A HN 0.445 nan 8.150 nan 0.000 0.446 83 Q N -0.792 119.038 119.800 0.050 0.000 2.170 83 Q HA -0.019 4.321 4.340 -0.000 0.000 0.203 83 Q C 1.512 177.510 176.000 -0.003 0.000 0.976 83 Q CA 1.092 56.902 55.803 0.012 0.000 0.858 83 Q CB -0.174 28.555 28.738 -0.015 0.000 0.907 83 Q HN 0.693 nan 8.270 nan 0.000 0.433 84 L N -1.650 119.575 121.223 0.002 0.000 2.591 84 L HA 0.180 4.520 4.340 -0.000 0.000 0.228 84 L C 1.089 177.952 176.870 -0.012 0.000 1.133 84 L CA 0.482 55.316 54.840 -0.011 0.000 0.880 84 L CB 0.472 42.524 42.059 -0.012 0.000 1.033 84 L HN 0.362 nan 8.230 nan 0.000 0.450 85 G N -0.313 108.484 108.800 -0.005 0.000 2.192 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 85 G C 0.181 175.056 174.900 -0.043 0.000 0.999 85 G CA -0.747 44.343 45.100 -0.017 0.000 0.659 85 G HN 0.054 nan 8.290 nan 0.000 0.503 86 I N 1.234 121.767 120.570 -0.062 0.000 2.471 86 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 86 I C 1.269 177.279 176.117 -0.178 0.000 1.079 86 I CA 0.107 61.285 61.300 -0.203 0.000 1.398 86 I CB 1.074 38.857 38.000 -0.362 0.000 1.403 86 I HN 0.064 nan 8.210 nan 0.000 0.530 87 R N 3.069 123.445 120.500 -0.207 0.000 2.394 87 R HA 0.187 4.527 4.340 -0.000 0.000 0.220 87 R C -0.064 176.184 176.300 -0.086 0.000 0.887 87 R CA 0.295 56.355 56.100 -0.067 0.000 1.034 87 R CB 0.468 30.754 30.300 -0.024 0.000 1.179 87 R HN 0.515 nan 8.270 nan 0.000 0.561 88 T N 1.252 115.633 114.554 -0.288 0.000 2.824 88 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 88 T C -0.896 173.552 174.700 -0.420 0.000 0.993 88 T CA -0.281 61.705 62.100 -0.189 0.000 0.967 88 T CB 1.298 70.103 68.868 -0.106 0.000 0.960 88 T HN -0.173 nan 8.240 nan 0.000 0.441 89 F N 2.363 122.312 119.950 -0.003 0.000 2.493 89 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 89 F C -0.335 175.463 175.800 -0.003 0.000 1.126 89 F CA -1.059 56.939 58.000 -0.003 0.000 0.937 89 F CB 1.448 40.442 39.000 -0.009 0.000 1.146 89 F HN 0.225 nan 8.300 nan 0.000 0.442 90 L N 4.186 125.495 121.223 0.143 0.000 2.345 90 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 90 L C -0.117 176.804 176.870 0.086 0.000 0.999 90 L CA -0.595 54.297 54.840 0.086 0.000 0.849 90 L CB 1.702 43.782 42.059 0.035 0.000 1.220 90 L HN 0.573 nan 8.230 nan 0.000 0.422 91 R N 3.078 123.624 120.500 0.078 0.000 2.340 91 R HA 0.474 4.814 4.340 -0.000 0.000 0.300 91 R C -0.826 175.499 176.300 0.040 0.000 1.069 91 R CA -0.481 55.656 56.100 0.061 0.000 0.984 91 R CB 1.082 31.410 30.300 0.048 0.000 1.003 91 R HN 0.553 nan 8.270 nan 0.000 0.459 92 I N 3.785 124.377 120.570 0.037 0.000 2.362 92 I HA 0.561 4.731 4.170 -0.000 0.000 0.289 92 I C -0.596 175.536 176.117 0.025 0.000 0.994 92 I CA 0.042 61.357 61.300 0.026 0.000 1.158 92 I CB 1.683 39.694 38.000 0.018 0.000 1.315 92 I HN 0.694 nan 8.210 nan 0.000 0.451 93 G N 3.947 112.761 108.800 0.023 0.000 2.733 93 G HA2 0.650 4.610 3.960 -0.000 0.000 0.288 93 G HA3 0.650 4.610 3.960 -0.000 0.000 0.288 93 G C -1.025 173.890 174.900 0.025 0.000 1.373 93 G CA -0.438 44.677 45.100 0.024 0.000 0.895 93 G HN 0.621 nan 8.290 nan 0.000 0.479 94 T N -2.504 112.068 114.554 0.029 0.000 2.929 94 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 94 T C -0.191 174.534 174.700 0.043 0.000 1.014 94 T CA -0.583 61.537 62.100 0.034 0.000 1.051 94 T CB 2.006 70.896 68.868 0.037 0.000 1.028 94 T HN 0.757 nan 8.240 nan 0.000 0.485 95 T N -0.250 114.327 114.554 0.039 0.000 2.843 95 T HA 0.681 5.031 4.350 -0.000 0.000 0.302 95 T C -0.647 174.071 174.700 0.031 0.000 1.232 95 T CA -0.510 61.611 62.100 0.036 0.000 1.009 95 T CB 1.425 70.304 68.868 0.019 0.000 1.254 95 T HN 1.133 nan 8.240 nan 0.000 0.504 96 G N 1.510 110.329 108.800 0.031 0.000 2.533 96 G HA2 0.650 4.610 3.960 -0.000 0.000 0.310 96 G HA3 0.650 4.610 3.960 -0.000 0.000 0.310 96 G C -0.122 174.787 174.900 0.015 0.000 1.266 96 G CA -0.254 44.861 45.100 0.025 0.000 0.967 96 G HN 0.950 nan 8.290 nan 0.000 0.493 97 A N 2.225 125.032 122.820 -0.021 0.000 2.371 97 A HA 0.569 4.889 4.320 -0.000 0.000 0.257 97 A C 1.045 178.590 177.584 -0.065 0.000 1.089 97 A CA -0.401 51.593 52.037 -0.072 0.000 0.794 97 A CB 0.225 19.164 19.000 -0.102 0.000 1.029 97 A HN 1.273 nan 8.150 nan 0.000 0.488 98 I N -2.015 118.490 120.570 -0.109 0.000 4.147 98 I HA 0.244 4.414 4.170 -0.000 0.000 0.329 98 I C -0.123 175.941 176.117 -0.087 0.000 1.424 98 I CA -0.320 60.937 61.300 -0.072 0.000 1.127 98 I CB 0.191 38.140 38.000 -0.085 0.000 1.128 98 I HN 0.337 nan 8.210 nan 0.000 0.417 99 Q N 2.032 121.731 119.800 -0.169 0.000 2.293 99 Q HA 0.377 4.717 4.340 -0.000 0.000 0.261 99 Q C -1.964 173.896 176.000 -0.234 0.000 0.960 99 Q CA -1.849 53.822 55.803 -0.220 0.000 0.882 99 Q CB 2.024 30.491 28.738 -0.451 0.000 1.275 99 Q HN -0.020 nan 8.270 nan 0.000 0.445 100 P HA -0.163 nan 4.420 nan 0.000 0.220 100 P C 0.730 178.004 177.300 -0.044 0.000 1.148 100 P CA 1.489 64.565 63.100 -0.040 0.000 0.803 100 P CB 0.108 31.826 31.700 0.029 0.000 0.782 101 H N -2.401 116.630 119.070 -0.066 0.000 2.548 101 H HA 0.188 4.744 4.556 0.000 0.000 0.268 101 H C 0.622 175.884 175.328 -0.109 0.000 0.975 101 H CA -0.119 55.890 56.048 -0.065 0.000 1.195 101 H CB -0.942 28.785 29.762 -0.058 0.000 1.397 101 H HN 0.059 nan 8.280 nan 0.000 0.572 102 I N 1.894 122.139 120.570 -0.542 0.000 2.365 102 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 102 I C -0.296 175.737 176.117 -0.141 0.000 1.004 102 I CA -0.232 60.830 61.300 -0.398 0.000 1.311 102 I CB 1.267 38.938 38.000 -0.548 0.000 1.401 102 I HN 0.331 nan 8.210 nan 0.000 0.491 103 N N 3.536 122.223 118.700 -0.022 0.000 2.432 103 N HA 0.451 5.191 4.740 -0.000 0.000 0.292 103 N C -1.061 174.445 175.510 -0.007 0.000 1.193 103 N CA -0.879 52.166 53.050 -0.008 0.000 0.878 103 N CB 1.927 40.424 38.487 0.015 0.000 1.252 103 N HN 0.195 nan 8.380 nan 0.000 0.520 104 V N 1.196 121.103 119.914 -0.011 0.000 2.485 104 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 104 V C 1.280 177.361 176.094 -0.022 0.000 1.022 104 V CA 1.167 63.459 62.300 -0.012 0.000 1.067 104 V CB 0.004 31.821 31.823 -0.009 0.000 0.967 104 V HN 1.096 nan 8.190 nan 0.000 0.479 105 G N 3.785 112.568 108.800 -0.027 0.000 2.231 105 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.206 105 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.206 105 G C -0.097 174.765 174.900 -0.065 0.000 0.996 105 G CA -0.163 44.898 45.100 -0.065 0.000 0.645 105 G HN 0.636 nan 8.290 nan 0.000 0.498 106 D N 0.094 120.489 120.400 -0.008 0.000 2.339 106 D HA 0.481 5.121 4.640 -0.000 0.000 0.245 106 D C 0.362 176.689 176.300 0.046 0.000 1.115 106 D CA 0.068 54.087 54.000 0.032 0.000 0.917 106 D CB 2.144 43.020 40.800 0.127 0.000 1.192 106 D HN 0.449 nan 8.370 nan 0.000 0.428 107 V N 2.498 122.442 119.914 0.050 0.000 2.435 107 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 107 V C -0.963 175.167 176.094 0.060 0.000 1.030 107 V CA -0.541 61.791 62.300 0.053 0.000 0.881 107 V CB 0.841 32.699 31.823 0.057 0.000 0.983 107 V HN 0.337 nan 8.190 nan 0.000 0.445 108 L N 6.994 128.251 121.223 0.057 0.000 2.333 108 L HA 0.627 4.967 4.340 -0.000 0.000 0.280 108 L C -0.768 176.123 176.870 0.036 0.000 1.004 108 L CA -0.897 53.980 54.840 0.062 0.000 0.820 108 L CB 1.982 44.071 42.059 0.051 0.000 1.247 108 L HN 0.383 nan 8.230 nan 0.000 0.416 109 V N 1.380 121.314 119.914 0.034 0.000 2.394 109 V HA 0.341 4.461 4.120 -0.000 0.000 0.282 109 V C 0.311 176.416 176.094 0.018 0.000 1.031 109 V CA -0.439 61.872 62.300 0.018 0.000 0.881 109 V CB 1.533 33.360 31.823 0.007 0.000 0.982 109 V HN 0.728 nan 8.190 nan 0.000 0.451 110 T N 3.423 117.983 114.554 0.010 0.000 2.743 110 T HA 0.232 4.582 4.350 -0.000 0.000 0.293 110 T C 1.329 176.035 174.700 0.011 0.000 0.945 110 T CA 0.138 62.241 62.100 0.005 0.000 1.030 110 T CB 1.269 70.135 68.868 -0.003 0.000 0.912 110 T HN 0.973 nan 8.240 nan 0.000 0.483 111 T N 0.907 115.470 114.554 0.014 0.000 2.894 111 T HA 0.456 4.806 4.350 -0.000 0.000 0.258 111 T C 0.764 175.474 174.700 0.016 0.000 1.043 111 T CA 0.286 62.402 62.100 0.025 0.000 1.141 111 T CB 0.145 69.033 68.868 0.033 0.000 0.873 111 T HN 0.758 nan 8.240 nan 0.000 0.449 112 A N 0.007 122.827 122.820 -0.002 0.000 2.601 112 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 112 A C -1.060 176.505 177.584 -0.033 0.000 1.075 112 A CA -0.856 51.174 52.037 -0.012 0.000 0.671 112 A CB 1.257 20.246 19.000 -0.018 0.000 1.277 112 A HN 0.202 nan 8.150 nan 0.000 0.417 113 S N -0.229 115.449 115.700 -0.037 0.000 2.503 113 S HA 0.591 5.061 4.470 -0.000 0.000 0.301 113 S C -0.338 174.208 174.600 -0.089 0.000 1.087 113 S CA -0.562 57.599 58.200 -0.066 0.000 1.042 113 S CB 1.670 64.843 63.200 -0.044 0.000 1.043 113 S HN 0.874 nan 8.310 nan 0.000 0.489 114 V N 3.333 123.143 119.914 -0.174 0.000 2.479 114 V HA 0.180 4.300 4.120 -0.000 0.000 0.281 114 V C 0.593 176.605 176.094 -0.136 0.000 1.031 114 V CA -0.025 62.133 62.300 -0.237 0.000 1.038 114 V CB -0.075 31.399 31.823 -0.581 0.000 0.981 114 V HN 0.701 nan 8.190 nan 0.000 0.478 115 R N 5.407 125.881 120.500 -0.043 0.000 2.891 115 R HA 0.323 4.663 4.340 -0.000 0.000 0.248 115 R C -0.069 176.281 176.300 0.084 0.000 1.439 115 R CA -0.136 55.983 56.100 0.031 0.000 1.288 115 R CB 0.014 30.355 30.300 0.069 0.000 1.212 115 R HN 0.670 nan 8.270 nan 0.000 0.605 116 L N 2.174 123.454 121.223 0.095 0.000 2.928 116 L HA 0.166 4.506 4.340 -0.000 0.000 0.236 116 L C 0.188 177.160 176.870 0.170 0.000 1.290 116 L CA -0.300 54.671 54.840 0.218 0.000 1.099 116 L CB -0.770 41.474 42.059 0.309 0.000 1.437 116 L HN 0.477 nan 8.230 nan 0.000 0.493 117 D N -1.298 119.174 120.400 0.121 0.000 2.493 117 D HA 0.320 4.960 4.640 -0.000 0.000 0.239 117 D C 0.620 176.975 176.300 0.092 0.000 1.049 117 D CA -0.417 53.636 54.000 0.088 0.000 1.008 117 D CB 2.092 42.927 40.800 0.058 0.000 1.398 117 D HN -0.047 nan 8.370 nan 0.000 0.513 118 G N -0.705 108.132 108.800 0.061 0.000 2.651 118 G HA2 0.201 4.161 3.960 -0.000 0.000 0.207 118 G HA3 0.201 4.161 3.960 -0.000 0.000 0.207 118 G C 1.312 176.214 174.900 0.004 0.000 1.131 118 G CA 0.617 45.753 45.100 0.061 0.000 0.816 118 G HN 0.620 nan 8.290 nan 0.000 0.534 119 A N 1.753 124.522 122.820 -0.084 0.000 1.933 119 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 119 A C 2.682 180.344 177.584 0.130 0.000 1.175 119 A CA 2.449 54.384 52.037 -0.170 0.000 0.628 119 A CB -0.710 18.256 19.000 -0.055 0.000 0.814 119 A HN 0.730 nan 8.150 nan 0.000 0.444 120 S N 0.191 115.997 115.700 0.176 0.000 2.400 120 S HA -0.117 4.353 4.470 -0.000 0.000 0.232 120 S C 1.727 176.485 174.600 0.264 0.000 1.025 120 S CA 1.481 59.830 58.200 0.248 0.000 0.993 120 S CB -0.751 62.537 63.200 0.146 0.000 0.808 120 S HN 0.453 nan 8.310 nan 0.000 0.478 121 L N 0.747 122.105 121.223 0.225 0.000 2.362 121 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 121 L C 2.381 179.352 176.870 0.168 0.000 1.134 121 L CA 1.118 56.074 54.840 0.193 0.000 0.807 121 L CB -0.720 41.448 42.059 0.182 0.000 0.927 121 L HN 0.495 nan 8.230 nan 0.000 0.447 122 H N -1.766 117.262 119.070 -0.069 0.000 2.551 122 H HA 0.013 4.569 4.556 -0.000 0.000 0.266 122 H C 1.299 176.307 175.328 -0.533 0.000 0.977 122 H CA 0.610 56.476 56.048 -0.303 0.000 1.163 122 H CB 0.374 29.890 29.762 -0.411 0.000 1.381 122 H HN 0.358 nan 8.280 nan 0.000 0.581 123 F N -0.279 119.701 119.950 0.049 0.000 2.667 123 F HA 0.433 4.960 4.527 -0.000 0.000 0.288 123 F C 0.843 176.560 175.800 -0.138 0.000 1.086 123 F CA -0.015 57.956 58.000 -0.049 0.000 1.297 123 F CB 1.067 40.026 39.000 -0.068 0.000 1.059 123 F HN -0.037 nan 8.300 nan 0.000 0.624 124 A N 0.406 123.253 122.820 0.045 0.000 2.566 124 A HA 0.603 4.923 4.320 -0.000 0.000 0.297 124 A C -2.822 174.783 177.584 0.035 0.000 1.059 124 A CA -1.393 50.592 52.037 -0.086 0.000 0.691 124 A CB 0.614 19.367 19.000 -0.411 0.000 1.282 124 A HN -0.181 nan 8.150 nan 0.000 0.401 125 P HA 0.104 nan 4.420 nan 0.000 0.270 125 P C 0.923 178.305 177.300 0.138 0.000 1.223 125 P CA -0.271 62.880 63.100 0.084 0.000 0.785 125 P CB 0.661 32.406 31.700 0.075 0.000 0.923 126 L N 2.002 123.295 121.223 0.116 0.000 2.137 126 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 126 L C 2.288 179.237 176.870 0.133 0.000 1.085 126 L CA 1.918 56.832 54.840 0.123 0.000 0.760 126 L CB -1.191 40.928 42.059 0.099 0.000 0.893 126 L HN 0.473 nan 8.230 nan 0.000 0.434 127 E N -1.175 119.102 120.200 0.129 0.000 2.268 127 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 127 E C 0.880 177.558 176.600 0.130 0.000 0.995 127 E CA 0.154 56.621 56.400 0.110 0.000 0.836 127 E CB -0.758 28.997 29.700 0.091 0.000 0.763 127 E HN 0.415 nan 8.360 nan 0.000 0.491 128 F N 4.434 124.408 119.950 0.038 0.000 2.495 128 F HA 0.174 4.701 4.527 0.000 0.000 0.365 128 F C -1.978 173.841 175.800 0.033 0.000 1.090 128 F CA -2.485 55.537 58.000 0.036 0.000 1.235 128 F CB 0.627 39.655 39.000 0.045 0.000 1.119 128 F HN -0.150 nan 8.300 nan 0.000 0.562 129 P HA 0.142 nan 4.420 nan 0.000 0.281 129 P C -1.165 176.112 177.300 -0.037 0.000 1.252 129 P CA -0.381 62.610 63.100 -0.181 0.000 0.778 129 P CB 1.201 32.738 31.700 -0.271 0.000 0.895 130 A N 4.073 126.924 122.820 0.052 0.000 3.048 130 A HA 0.235 4.555 4.320 -0.000 0.000 0.264 130 A C 0.313 177.915 177.584 0.030 0.000 1.796 130 A CA -0.277 51.808 52.037 0.080 0.000 1.445 130 A CB -0.996 18.038 19.000 0.056 0.000 1.074 130 A HN 0.470 nan 8.150 nan 0.000 0.621 131 V N 1.670 121.597 119.914 0.021 0.000 2.539 131 V HA 0.675 4.795 4.120 -0.000 0.000 0.292 131 V C 0.658 176.775 176.094 0.038 0.000 1.045 131 V CA -0.184 62.120 62.300 0.006 0.000 0.945 131 V CB 1.374 33.175 31.823 -0.037 0.000 0.993 131 V HN 0.877 nan 8.190 nan 0.000 0.464 132 A N 4.836 127.679 122.820 0.039 0.000 2.332 132 A HA 0.327 4.647 4.320 -0.000 0.000 0.258 132 A C 0.249 177.878 177.584 0.075 0.000 1.087 132 A CA -0.378 51.689 52.037 0.051 0.000 0.802 132 A CB 0.238 19.261 19.000 0.038 0.000 1.042 132 A HN 0.951 nan 8.150 nan 0.000 0.489 133 D N 0.591 121.039 120.400 0.080 0.000 2.424 133 D HA -0.012 4.628 4.640 -0.000 0.000 0.244 133 D C 0.644 177.018 176.300 0.123 0.000 1.134 133 D CA 0.018 54.081 54.000 0.105 0.000 0.881 133 D CB 0.394 41.248 40.800 0.089 0.000 1.191 133 D HN 0.478 nan 8.370 nan 0.000 0.445 134 F N 3.467 123.425 119.950 0.014 0.000 2.134 134 F HA -0.125 4.402 4.527 0.000 0.000 0.299 134 F C 2.064 177.869 175.800 0.010 0.000 1.097 134 F CA 1.233 59.238 58.000 0.009 0.000 1.264 134 F CB 0.281 39.284 39.000 0.006 0.000 1.001 134 F HN 0.508 nan 8.300 nan 0.000 0.479 135 E N -0.601 119.574 120.200 -0.041 0.000 2.106 135 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 135 E C 2.302 178.823 176.600 -0.132 0.000 0.984 135 E CA 1.349 57.672 56.400 -0.129 0.000 0.806 135 E CB -0.369 29.331 29.700 0.001 0.000 0.750 135 E HN 0.448 nan 8.360 nan 0.000 0.458 136 C N 0.383 119.645 119.300 -0.063 0.000 2.446 136 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 136 C C 2.837 177.783 174.990 -0.073 0.000 1.275 136 C CA 1.033 60.024 59.018 -0.045 0.000 1.727 136 C CB -0.839 26.904 27.740 0.005 0.000 2.010 136 C HN 0.500 nan 8.230 nan 0.000 0.486 137 T N 0.504 115.001 114.554 -0.096 0.000 2.777 137 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 137 T C 1.809 176.407 174.700 -0.171 0.000 1.040 137 T CA 2.070 64.108 62.100 -0.103 0.000 1.141 137 T CB -0.539 68.288 68.868 -0.069 0.000 0.868 137 T HN 0.569 nan 8.240 nan 0.000 0.444 138 T N 2.128 116.493 114.554 -0.315 0.000 2.684 138 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 138 T C 2.412 177.006 174.700 -0.177 0.000 1.036 138 T CA 1.324 63.230 62.100 -0.325 0.000 1.148 138 T CB -0.607 67.958 68.868 -0.505 0.000 0.863 138 T HN 0.450 nan 8.240 nan 0.000 0.436 139 A N 0.911 123.645 122.820 -0.143 0.000 1.902 139 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 139 A C 2.307 179.850 177.584 -0.068 0.000 1.181 139 A CA 1.238 53.222 52.037 -0.090 0.000 0.623 139 A CB -0.813 18.145 19.000 -0.070 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 L N -0.718 120.467 121.223 -0.063 0.000 2.093 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 140 L C 2.480 179.325 176.870 -0.042 0.000 1.085 140 L CA 0.818 55.633 54.840 -0.043 0.000 0.755 140 L CB -0.366 41.675 42.059 -0.030 0.000 0.904 140 L HN 0.240 nan 8.230 nan 0.000 0.435 141 V N -0.510 119.371 119.914 -0.055 0.000 2.358 141 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 141 V C 2.343 178.409 176.094 -0.047 0.000 1.047 141 V CA 1.663 63.934 62.300 -0.048 0.000 1.035 141 V CB -0.293 31.498 31.823 -0.054 0.000 0.658 141 V HN 0.381 nan 8.190 nan 0.000 0.452 142 E N 0.045 120.211 120.200 -0.057 0.000 2.106 142 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 142 E C 2.237 178.812 176.600 -0.041 0.000 0.984 142 E CA 1.232 57.603 56.400 -0.049 0.000 0.806 142 E CB -0.315 29.351 29.700 -0.056 0.000 0.750 142 E HN 0.581 nan 8.360 nan 0.000 0.458 143 A N 0.607 123.401 122.820 -0.042 0.000 1.930 143 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 143 A C 2.302 179.862 177.584 -0.039 0.000 1.175 143 A CA 1.478 53.491 52.037 -0.040 0.000 0.627 143 A CB -0.561 18.415 19.000 -0.039 0.000 0.815 143 A HN 0.319 nan 8.150 nan 0.000 0.443 144 A N -0.343 122.457 122.820 -0.033 0.000 1.930 144 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 144 A C 2.073 179.643 177.584 -0.024 0.000 1.175 144 A CA 1.879 53.901 52.037 -0.025 0.000 0.627 144 A CB -0.333 18.656 19.000 -0.018 0.000 0.815 144 A HN 0.472 nan 8.150 nan 0.000 0.443 145 K N -0.579 119.804 120.400 -0.028 0.000 2.155 145 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 145 K C 2.392 178.978 176.600 -0.024 0.000 1.052 145 K CA 1.118 57.390 56.287 -0.025 0.000 0.948 145 K CB -0.119 32.366 32.500 -0.026 0.000 0.728 145 K HN 0.428 nan 8.250 nan 0.000 0.448 146 S N 0.817 116.500 115.700 -0.029 0.000 2.345 146 S HA -0.103 4.367 4.470 -0.000 0.000 0.220 146 S C 1.832 176.411 174.600 -0.034 0.000 1.031 146 S CA 1.405 59.587 58.200 -0.030 0.000 0.996 146 S CB -0.138 63.042 63.200 -0.034 0.000 0.882 146 S HN 0.391 nan 8.310 nan 0.000 0.445 147 I N -0.863 119.680 120.570 -0.046 0.000 3.251 147 I HA 0.407 4.577 4.170 -0.000 0.000 0.277 147 I C 0.860 176.951 176.117 -0.044 0.000 1.268 147 I CA 0.557 61.819 61.300 -0.064 0.000 1.449 147 I CB -0.613 37.319 38.000 -0.114 0.000 1.083 147 I HN 0.311 nan 8.210 nan 0.000 0.464 148 G N 1.203 109.993 108.800 -0.017 0.000 2.905 148 G HA2 0.251 4.211 3.960 -0.000 0.000 0.245 148 G HA3 0.251 4.211 3.960 -0.000 0.000 0.245 148 G C -0.368 174.572 174.900 0.067 0.000 1.004 148 G CA -0.173 44.935 45.100 0.013 0.000 1.089 148 G HN 1.158 nan 8.290 nan 0.000 0.456 149 A N 1.936 124.793 122.820 0.062 0.000 2.574 149 A HA 0.912 5.232 4.320 -0.000 0.000 0.297 149 A C 0.192 177.782 177.584 0.009 0.000 1.062 149 A CA 0.087 52.187 52.037 0.105 0.000 0.686 149 A CB 1.208 20.338 19.000 0.218 0.000 1.285 149 A HN 1.450 nan 8.150 nan 0.000 0.403 150 T N 2.974 117.514 114.554 -0.024 0.000 2.761 150 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 150 T C 0.145 174.735 174.700 -0.184 0.000 0.931 150 T CA 0.817 62.855 62.100 -0.103 0.000 1.164 150 T CB -0.501 68.325 68.868 -0.070 0.000 0.876 150 T HN 0.616 nan 8.240 nan 0.000 0.534 151 T N 4.538 118.930 114.554 -0.271 0.000 2.829 151 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 151 T C -0.508 173.928 174.700 -0.439 0.000 0.999 151 T CA -0.857 61.095 62.100 -0.247 0.000 0.983 151 T CB 1.027 69.835 68.868 -0.101 0.000 0.968 151 T HN 0.539 nan 8.240 nan 0.000 0.446 152 H N 0.922 120.006 119.070 0.024 0.000 2.529 152 H HA 0.544 5.100 4.556 -0.000 0.000 0.348 152 H C -0.953 174.388 175.328 0.021 0.000 1.079 152 H CA -0.578 55.490 56.048 0.034 0.000 1.198 152 H CB 1.825 31.612 29.762 0.042 0.000 1.521 152 H HN 0.297 nan 8.280 nan 0.000 0.514 153 V N 2.154 122.147 119.914 0.131 0.000 2.417 153 V HA 0.741 4.861 4.120 -0.000 0.000 0.291 153 V C 0.599 176.738 176.094 0.074 0.000 1.024 153 V CA -0.259 62.086 62.300 0.076 0.000 0.861 153 V CB 1.292 33.143 31.823 0.046 0.000 0.985 153 V HN 1.086 nan 8.190 nan 0.000 0.436 154 G N 3.077 111.907 108.800 0.049 0.000 2.441 154 G HA2 0.426 4.386 3.960 -0.000 0.000 0.225 154 G HA3 0.426 4.386 3.960 -0.000 0.000 0.225 154 G C -1.457 173.446 174.900 0.005 0.000 1.200 154 G CA -0.371 44.749 45.100 0.032 0.000 0.947 154 G HN 0.533 nan 8.290 nan 0.000 0.484 155 V N 0.860 120.766 119.914 -0.014 0.000 2.481 155 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 155 V C 0.135 176.177 176.094 -0.088 0.000 1.042 155 V CA -0.219 62.052 62.300 -0.048 0.000 0.928 155 V CB 1.373 33.165 31.823 -0.052 0.000 0.986 155 V HN 0.728 nan 8.190 nan 0.000 0.462 156 T N 3.658 118.149 114.554 -0.106 0.000 2.807 156 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 156 T C 0.016 174.592 174.700 -0.206 0.000 0.993 156 T CA -0.263 61.754 62.100 -0.138 0.000 0.970 156 T CB 1.557 70.377 68.868 -0.080 0.000 0.950 156 T HN 0.915 nan 8.240 nan 0.000 0.441 157 A N 2.555 125.195 122.820 -0.300 0.000 2.302 157 A HA 0.569 4.889 4.320 -0.000 0.000 0.295 157 A C 0.479 178.004 177.584 -0.098 0.000 1.235 157 A CA -0.397 51.429 52.037 -0.350 0.000 0.876 157 A CB 0.245 18.868 19.000 -0.628 0.000 1.133 157 A HN 0.635 nan 8.150 nan 0.000 0.533 158 S N 2.365 118.021 115.700 -0.073 0.000 2.474 158 S HA 0.459 4.929 4.470 -0.000 0.000 0.320 158 S C 0.077 174.693 174.600 0.026 0.000 1.067 158 S CA -0.329 57.869 58.200 -0.003 0.000 1.127 158 S CB 0.163 63.355 63.200 -0.013 0.000 0.971 158 S HN 0.910 nan 8.310 nan 0.000 0.472 159 S N 3.073 118.794 115.700 0.034 0.000 2.541 159 S HA 0.314 4.784 4.470 -0.000 0.000 0.283 159 S C 0.537 175.131 174.600 -0.009 0.000 1.196 159 S CA -0.553 57.648 58.200 0.001 0.000 1.062 159 S CB 1.098 64.233 63.200 -0.109 0.000 1.009 159 S HN 0.708 nan 8.310 nan 0.000 0.502 160 D N 1.905 122.306 120.400 0.002 0.000 2.363 160 D HA 0.202 4.842 4.640 -0.000 0.000 0.226 160 D C 0.084 176.379 176.300 -0.009 0.000 1.020 160 D CA 0.782 54.788 54.000 0.010 0.000 0.892 160 D CB 0.300 41.123 40.800 0.038 0.000 0.900 160 D HN 0.444 nan 8.370 nan 0.000 0.531 161 T N -1.716 112.803 114.554 -0.057 0.000 2.894 161 T HA 0.172 4.522 4.350 -0.000 0.000 0.309 161 T C -0.139 174.512 174.700 -0.082 0.000 1.208 161 T CA -0.688 61.387 62.100 -0.043 0.000 1.016 161 T CB 0.776 69.599 68.868 -0.075 0.000 1.192 161 T HN -0.168 nan 8.240 nan 0.000 0.491 162 F N 1.466 121.308 119.950 -0.180 0.000 2.387 162 F HA 0.228 4.755 4.527 0.000 0.000 0.294 162 F C 0.867 176.360 175.800 -0.511 0.000 1.093 162 F CA 1.036 58.817 58.000 -0.364 0.000 1.420 162 F CB 0.145 38.877 39.000 -0.446 0.000 1.086 162 F HN 0.688 nan 8.300 nan 0.000 0.531 163 Y N 0.450 120.705 120.300 -0.074 0.000 2.344 163 Y HA 0.149 4.699 4.550 -0.000 0.000 0.261 163 Y C -0.487 175.239 175.900 -0.290 0.000 1.080 163 Y CA 0.374 58.387 58.100 -0.146 0.000 1.151 163 Y CB -1.948 36.504 38.460 -0.013 0.000 1.059 163 Y HN -0.225 nan 8.280 nan 0.000 0.490 164 P HA -0.087 nan 4.420 nan 0.000 0.217 164 P C 1.457 178.481 177.300 -0.460 0.000 1.150 164 P CA 2.157 65.114 63.100 -0.238 0.000 0.832 164 P CB -0.222 31.398 31.700 -0.134 0.000 0.787 165 G N -0.272 108.133 108.800 -0.657 0.000 2.598 165 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 165 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 165 G C 1.302 175.786 174.900 -0.693 0.000 1.131 165 G CA 0.240 44.689 45.100 -1.085 0.000 0.785 165 G HN 0.366 nan 8.290 nan 0.000 0.539 166 Q N -0.574 118.807 119.800 -0.698 0.000 2.172 166 Q HA 0.204 4.544 4.340 -0.000 0.000 0.217 166 Q C -0.078 175.608 176.000 -0.523 0.000 0.832 166 Q CA -0.320 54.858 55.803 -1.042 0.000 1.010 166 Q CB 0.551 28.535 28.738 -1.257 0.000 1.133 166 Q HN 0.492 nan 8.270 nan 0.000 0.489 167 E N 1.567 121.576 120.200 -0.318 0.000 2.269 167 E HA -0.236 4.114 4.350 -0.000 0.000 0.223 167 E C -0.818 175.646 176.600 -0.226 0.000 1.244 167 E CA 0.283 56.549 56.400 -0.223 0.000 0.713 167 E CB -0.393 29.322 29.700 0.025 0.000 1.178 167 E HN 0.338 nan 8.360 nan 0.000 0.370 168 R N 0.103 120.448 120.500 -0.259 0.000 2.254 168 R HA 0.194 4.534 4.340 -0.000 0.000 0.318 168 R C 0.310 176.519 176.300 -0.151 0.000 1.031 168 R CA -0.114 55.934 56.100 -0.088 0.000 0.905 168 R CB 0.494 30.808 30.300 0.023 0.000 1.050 168 R HN 0.196 nan 8.270 nan 0.000 0.456 169 Y N 0.229 120.568 120.300 0.064 0.000 2.444 169 Y HA -0.007 4.543 4.550 -0.000 0.000 0.249 169 Y C 0.740 176.670 175.900 0.050 0.000 1.134 169 Y CA -0.229 57.900 58.100 0.049 0.000 1.261 169 Y CB 0.526 39.004 38.460 0.031 0.000 1.143 169 Y HN 0.545 nan 8.280 nan 0.000 0.523 170 D N 1.342 121.861 120.400 0.197 0.000 2.767 170 D HA 0.025 4.665 4.640 -0.000 0.000 0.231 170 D C 0.198 176.558 176.300 0.100 0.000 1.105 170 D CA 0.272 54.359 54.000 0.146 0.000 1.024 170 D CB -0.337 40.556 40.800 0.155 0.000 1.123 170 D HN 0.227 nan 8.370 nan 0.000 0.470 171 T N -3.484 111.098 114.554 0.046 0.000 2.773 171 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 171 T C 0.870 175.574 174.700 0.006 0.000 1.011 171 T CA -0.929 61.144 62.100 -0.044 0.000 1.014 171 T CB 1.027 69.844 68.868 -0.085 0.000 1.293 171 T HN 0.124 nan 8.240 nan 0.000 0.554 172 Y N 1.240 121.471 120.300 -0.116 0.000 2.133 172 Y HA -0.081 4.469 4.550 -0.000 0.000 0.287 172 Y C 2.813 178.690 175.900 -0.037 0.000 1.134 172 Y CA 2.457 60.514 58.100 -0.073 0.000 1.133 172 Y CB -0.371 38.037 38.460 -0.087 0.000 0.987 172 Y HN 0.716 nan 8.280 nan 0.000 0.502 173 S N -0.834 114.779 115.700 -0.145 0.000 2.414 173 S HA 0.103 4.573 4.470 -0.000 0.000 0.227 173 S C 1.878 176.414 174.600 -0.106 0.000 1.022 173 S CA 0.739 58.820 58.200 -0.199 0.000 0.958 173 S CB -0.666 62.514 63.200 -0.033 0.000 0.797 173 S HN 1.031 nan 8.310 nan 0.000 0.493 174 G N 1.839 110.622 108.800 -0.028 0.000 2.148 174 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 174 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 174 G C 0.010 174.992 174.900 0.136 0.000 0.981 174 G CA 0.325 45.457 45.100 0.054 0.000 0.670 174 G HN 1.015 nan 8.290 nan 0.000 0.528 175 R N -1.310 119.237 120.500 0.077 0.000 2.803 175 R HA 0.832 5.172 4.340 -0.000 0.000 0.276 175 R C -0.898 175.412 176.300 0.017 0.000 0.978 175 R CA -1.058 55.107 56.100 0.107 0.000 0.939 175 R CB 2.252 32.596 30.300 0.074 0.000 1.179 175 R HN 0.239 nan 8.270 nan 0.000 0.472 176 V N 2.578 122.509 119.914 0.028 0.000 2.540 176 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 176 V C -0.024 176.125 176.094 0.091 0.000 1.035 176 V CA -1.111 61.167 62.300 -0.037 0.000 0.873 176 V CB 1.845 33.519 31.823 -0.249 0.000 0.992 176 V HN 0.686 nan 8.190 nan 0.000 0.428 177 V N 5.794 125.784 119.914 0.128 0.000 2.901 177 V HA 0.032 4.152 4.120 -0.000 0.000 0.307 177 V C 1.901 178.098 176.094 0.172 0.000 1.084 177 V CA 0.690 63.086 62.300 0.160 0.000 1.184 177 V CB 0.827 32.769 31.823 0.197 0.000 0.941 177 V HN 0.974 nan 8.190 nan 0.000 0.493 178 R N 3.267 123.842 120.500 0.124 0.000 2.140 178 R HA -0.274 4.066 4.340 -0.000 0.000 0.250 178 R C 1.944 178.283 176.300 0.065 0.000 1.150 178 R CA 2.784 58.937 56.100 0.088 0.000 0.966 178 R CB -0.564 29.775 30.300 0.066 0.000 0.869 178 R HN 0.993 nan 8.270 nan 0.000 0.445 179 H N -1.072 117.974 119.070 -0.040 0.000 2.422 179 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 179 H C 0.983 176.115 175.328 -0.327 0.000 1.098 179 H CA 2.250 58.172 56.048 -0.211 0.000 1.315 179 H CB -0.098 29.476 29.762 -0.313 0.000 1.382 179 H HN 0.255 nan 8.280 nan 0.000 0.523 180 F N -0.150 119.832 119.950 0.055 0.000 2.695 180 F HA 0.200 4.727 4.527 0.000 0.000 0.303 180 F C 0.613 176.404 175.800 -0.016 0.000 1.091 180 F CA -0.367 57.639 58.000 0.010 0.000 1.300 180 F CB 0.429 39.471 39.000 0.069 0.000 1.071 180 F HN -0.194 nan 8.300 nan 0.000 0.578 181 K N 1.019 121.491 120.400 0.119 0.000 2.402 181 K HA 0.191 4.511 4.320 -0.000 0.000 0.285 181 K C 1.064 177.688 176.600 0.040 0.000 1.054 181 K CA 0.725 57.083 56.287 0.118 0.000 1.001 181 K CB 0.433 32.994 32.500 0.102 0.000 0.946 181 K HN 0.405 nan 8.250 nan 0.000 0.473 182 G N 2.237 111.082 108.800 0.075 0.000 2.153 182 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 182 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 182 G C 0.939 175.778 174.900 -0.102 0.000 0.994 182 G CA 0.906 46.004 45.100 -0.002 0.000 0.698 182 G HN 0.629 nan 8.290 nan 0.000 0.521 183 S N -0.981 114.666 115.700 -0.088 0.000 2.387 183 S HA 0.072 4.542 4.470 -0.000 0.000 0.226 183 S C 2.245 176.628 174.600 -0.362 0.000 1.026 183 S CA 1.485 59.499 58.200 -0.310 0.000 0.972 183 S CB -0.241 62.957 63.200 -0.004 0.000 0.814 183 S HN 0.579 nan 8.310 nan 0.000 0.477 184 M N 1.519 121.149 119.600 0.050 0.000 2.108 184 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 184 M C 2.376 178.710 176.300 0.057 0.000 1.066 184 M CA 1.969 57.397 55.300 0.212 0.000 1.107 184 M CB -0.247 32.523 32.600 0.284 0.000 1.356 184 M HN 0.465 nan 8.290 nan 0.000 0.406 185 E N -0.275 119.918 120.200 -0.011 0.000 2.110 185 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 185 E C 1.869 178.415 176.600 -0.090 0.000 0.988 185 E CA 1.099 57.479 56.400 -0.032 0.000 0.804 185 E CB 0.084 29.765 29.700 -0.032 0.000 0.745 185 E HN 0.495 nan 8.360 nan 0.000 0.458 186 E N -0.221 119.837 120.200 -0.237 0.000 2.031 186 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 186 E C 1.852 178.349 176.600 -0.171 0.000 0.994 186 E CA 1.204 57.408 56.400 -0.327 0.000 0.800 186 E CB -0.302 29.008 29.700 -0.651 0.000 0.752 186 E HN 0.489 nan 8.360 nan 0.000 0.447 187 W N 1.395 122.694 121.300 -0.001 0.000 2.363 187 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 187 W C 2.565 179.051 176.519 -0.055 0.000 1.212 187 W CA 0.165 57.487 57.345 -0.039 0.000 1.260 187 W CB -0.277 29.129 29.460 -0.090 0.000 1.131 187 W HN 0.164 nan 8.180 nan 0.000 0.530 188 Q N 0.452 120.340 119.800 0.147 0.000 2.061 188 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 188 Q C 2.515 178.552 176.000 0.061 0.000 0.984 188 Q CA 1.878 57.725 55.803 0.073 0.000 0.846 188 Q CB -0.594 28.171 28.738 0.045 0.000 0.902 188 Q HN 0.329 nan 8.270 nan 0.000 0.421 189 A N 0.234 123.080 122.820 0.044 0.000 2.015 189 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 189 A C 1.822 179.436 177.584 0.050 0.000 1.163 189 A CA 1.043 53.099 52.037 0.032 0.000 0.646 189 A CB -0.299 18.703 19.000 0.004 0.000 0.806 189 A HN 0.310 nan 8.150 nan 0.000 0.448 190 M N -1.264 118.388 119.600 0.087 0.000 2.618 190 M HA 0.150 4.630 4.480 -0.000 0.000 0.240 190 M C 1.308 177.660 176.300 0.087 0.000 1.123 190 M CA 0.778 56.142 55.300 0.106 0.000 1.060 190 M CB 0.230 32.947 32.600 0.194 0.000 1.535 190 M HN 0.610 nan 8.290 nan 0.000 0.507 191 G N 0.646 109.492 108.800 0.076 0.000 2.143 191 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 191 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 191 G C 0.050 174.974 174.900 0.041 0.000 0.981 191 G CA -0.152 44.985 45.100 0.062 0.000 0.665 191 G HN 0.311 nan 8.290 nan 0.000 0.528 192 V N 1.843 121.778 119.914 0.035 0.000 2.540 192 V HA 0.166 4.286 4.120 -0.000 0.000 0.297 192 V C 1.912 177.954 176.094 -0.086 0.000 1.024 192 V CA 1.030 63.305 62.300 -0.042 0.000 1.105 192 V CB 1.131 32.909 31.823 -0.075 0.000 0.938 192 V HN 0.412 nan 8.190 nan 0.000 0.482 193 M N 3.656 123.191 119.600 -0.108 0.000 2.156 193 M HA 0.042 4.522 4.480 -0.000 0.000 0.264 193 M C 0.721 176.914 176.300 -0.177 0.000 1.067 193 M CA 1.590 56.811 55.300 -0.132 0.000 1.131 193 M CB -0.115 32.431 32.600 -0.091 0.000 1.368 193 M HN 0.993 nan 8.290 nan 0.000 0.416 194 N N -2.449 116.122 118.700 -0.214 0.000 3.116 194 N HA 0.282 5.022 4.740 -0.000 0.000 0.244 194 N C -1.813 173.523 175.510 -0.290 0.000 1.485 194 N CA -0.917 52.007 53.050 -0.209 0.000 0.884 194 N CB 1.056 39.484 38.487 -0.099 0.000 1.415 194 N HN -0.030 nan 8.380 nan 0.000 0.524 195 Y N -0.503 119.745 120.300 -0.087 0.000 2.352 195 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 195 Y C -0.215 175.627 175.900 -0.096 0.000 0.992 195 Y CA -0.369 57.664 58.100 -0.112 0.000 1.100 195 Y CB 1.764 40.133 38.460 -0.150 0.000 1.192 195 Y HN 0.855 nan 8.280 nan 0.000 0.458 196 E N 0.569 120.830 120.200 0.101 0.000 2.391 196 E HA 0.496 4.846 4.350 -0.000 0.000 0.256 196 E C -1.008 175.616 176.600 0.041 0.000 0.975 196 E CA -0.820 55.613 56.400 0.055 0.000 0.881 196 E CB 1.257 30.980 29.700 0.037 0.000 1.728 196 E HN 0.524 nan 8.360 nan 0.000 0.446 197 M N -0.606 119.016 119.600 0.036 0.000 2.327 197 M HA 0.333 4.813 4.480 -0.000 0.000 0.365 197 M C -0.120 176.193 176.300 0.021 0.000 0.992 197 M CA 0.273 55.591 55.300 0.029 0.000 0.985 197 M CB 0.733 33.359 32.600 0.044 0.000 1.673 197 M HN 0.573 nan 8.290 nan 0.000 0.586 198 E N -0.952 119.258 120.200 0.016 0.000 2.568 198 E HA 0.057 4.407 4.350 -0.000 0.000 0.220 198 E C 1.761 178.359 176.600 -0.003 0.000 0.869 198 E CA 0.503 56.908 56.400 0.008 0.000 1.268 198 E CB 0.585 30.293 29.700 0.013 0.000 1.252 198 E HN 0.319 nan 8.360 nan 0.000 0.606 199 S N 0.964 116.663 115.700 -0.002 0.000 2.368 199 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 199 S C 2.265 176.857 174.600 -0.012 0.000 1.029 199 S CA 0.970 59.165 58.200 -0.008 0.000 0.988 199 S CB -0.313 62.882 63.200 -0.007 0.000 0.838 199 S HN 0.224 nan 8.310 nan 0.000 0.462 200 A N 1.772 124.589 122.820 -0.005 0.000 1.908 200 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 200 A C 2.447 180.036 177.584 0.009 0.000 1.181 200 A CA 2.304 54.345 52.037 0.007 0.000 0.627 200 A CB -1.742 17.268 19.000 0.017 0.000 0.818 200 A HN 0.590 nan 8.150 nan 0.000 0.445 201 T N -0.164 114.387 114.554 -0.005 0.000 2.701 201 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 201 T C 1.901 176.525 174.700 -0.126 0.000 1.040 201 T CA 1.454 63.536 62.100 -0.030 0.000 1.147 201 T CB -0.405 68.454 68.868 -0.015 0.000 0.865 201 T HN 0.406 nan 8.240 nan 0.000 0.426 202 L N 0.897 122.048 121.223 -0.119 0.000 2.017 202 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 202 L C 2.207 178.984 176.870 -0.155 0.000 1.073 202 L CA 1.642 56.375 54.840 -0.179 0.000 0.745 202 L CB -0.529 41.457 42.059 -0.121 0.000 0.894 202 L HN 0.222 nan 8.230 nan 0.000 0.432 203 L N -0.969 120.213 121.223 -0.068 0.000 2.083 203 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 203 L C 2.419 179.299 176.870 0.017 0.000 1.083 203 L CA 1.700 56.531 54.840 -0.016 0.000 0.752 203 L CB -1.115 40.953 42.059 0.013 0.000 0.899 203 L HN 0.340 nan 8.230 nan 0.000 0.433 204 T N 0.541 115.104 114.554 0.015 0.000 2.701 204 T HA -0.207 4.143 4.350 -0.000 0.000 0.263 204 T C 1.853 176.503 174.700 -0.083 0.000 1.040 204 T CA 1.840 63.986 62.100 0.077 0.000 1.147 204 T CB -0.236 68.692 68.868 0.100 0.000 0.865 204 T HN 0.435 nan 8.240 nan 0.000 0.426 205 M N 0.180 119.594 119.600 -0.311 0.000 2.296 205 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 205 M C 2.135 178.208 176.300 -0.380 0.000 1.064 205 M CA 1.437 56.353 55.300 -0.640 0.000 1.109 205 M CB -0.992 30.762 32.600 -1.411 0.000 1.396 205 M HN 0.188 nan 8.290 nan 0.000 0.430 206 C N 1.182 120.336 119.300 -0.243 0.000 2.522 206 C HA 0.233 4.693 4.460 -0.000 0.000 0.280 206 C C 3.236 178.225 174.990 -0.002 0.000 1.303 206 C CA 0.901 59.845 59.018 -0.122 0.000 1.709 206 C CB -0.950 26.736 27.740 -0.090 0.000 2.071 206 C HN 0.757 nan 8.230 nan 0.000 0.492 207 A N 0.861 123.720 122.820 0.065 0.000 2.067 207 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 207 A C 2.096 179.820 177.584 0.233 0.000 1.158 207 A CA 1.974 54.124 52.037 0.188 0.000 0.661 207 A CB -0.510 18.662 19.000 0.286 0.000 0.801 207 A HN 0.696 nan 8.150 nan 0.000 0.452 208 S N -2.065 113.657 115.700 0.037 0.000 2.557 208 S HA 0.208 4.678 4.470 -0.000 0.000 0.223 208 S C 0.873 175.432 174.600 -0.068 0.000 0.969 208 S CA 0.123 58.226 58.200 -0.161 0.000 0.927 208 S CB 0.111 62.952 63.200 -0.598 0.000 0.806 208 S HN 0.605 nan 8.310 nan 0.000 0.489 209 Q N 0.196 119.984 119.800 -0.020 0.000 2.093 209 Q HA 0.333 4.673 4.340 -0.000 0.000 0.217 209 Q C 0.641 176.660 176.000 0.032 0.000 0.785 209 Q CA 0.098 55.903 55.803 0.003 0.000 1.038 209 Q CB 1.173 29.902 28.738 -0.015 0.000 1.190 209 Q HN 0.642 nan 8.270 nan 0.000 0.468 210 G N 1.548 110.378 108.800 0.050 0.000 2.176 210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 210 G C -0.182 174.763 174.900 0.075 0.000 1.024 210 G CA 0.140 45.279 45.100 0.063 0.000 0.755 210 G HN 0.228 nan 8.290 nan 0.000 0.507 211 L N -0.331 120.942 121.223 0.084 0.000 2.325 211 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 211 L C 0.989 177.944 176.870 0.141 0.000 1.023 211 L CA -1.110 53.812 54.840 0.138 0.000 0.811 211 L CB 1.372 43.547 42.059 0.194 0.000 1.249 211 L HN 0.054 nan 8.230 nan 0.000 0.431 212 R N 1.956 122.553 120.500 0.161 0.000 2.308 212 R HA 0.729 5.069 4.340 -0.000 0.000 0.305 212 R C -0.665 175.742 176.300 0.179 0.000 1.053 212 R CA -0.444 55.735 56.100 0.132 0.000 0.957 212 R CB 1.380 31.731 30.300 0.086 0.000 1.022 212 R HN 0.706 nan 8.270 nan 0.000 0.461 213 A N 1.639 124.536 122.820 0.129 0.000 2.422 213 A HA 0.732 5.052 4.320 -0.000 0.000 0.302 213 A C -0.628 177.003 177.584 0.077 0.000 1.041 213 A CA -0.640 51.472 52.037 0.126 0.000 0.708 213 A CB 2.083 21.130 19.000 0.079 0.000 1.257 213 A HN 0.764 nan 8.150 nan 0.000 0.414 214 G N 0.122 108.965 108.800 0.071 0.000 2.533 214 G HA2 0.665 4.625 3.960 -0.000 0.000 0.304 214 G HA3 0.665 4.625 3.960 -0.000 0.000 0.304 214 G C -1.069 173.853 174.900 0.037 0.000 1.263 214 G CA -0.590 44.534 45.100 0.040 0.000 0.964 214 G HN 1.013 nan 8.290 nan 0.000 0.479 215 M N 2.141 121.754 119.600 0.023 0.000 2.213 215 M HA 0.668 5.148 4.480 -0.000 0.000 0.286 215 M C -1.792 174.517 176.300 0.015 0.000 1.008 215 M CA -0.833 54.479 55.300 0.020 0.000 0.937 215 M CB 1.831 34.440 32.600 0.014 0.000 1.600 215 M HN 0.562 nan 8.290 nan 0.000 0.450 216 V N 4.289 124.214 119.914 0.017 0.000 2.789 216 V HA 1.041 5.161 4.120 -0.000 0.000 0.311 216 V C -1.481 174.625 176.094 0.020 0.000 1.073 216 V CA 0.040 62.350 62.300 0.016 0.000 0.921 216 V CB 1.931 33.761 31.823 0.013 0.000 1.009 216 V HN 1.137 nan 8.190 nan 0.000 0.426 217 A N 3.784 126.618 122.820 0.023 0.000 2.549 217 A HA 0.887 5.207 4.320 -0.000 0.000 0.297 217 A C -0.298 177.304 177.584 0.030 0.000 1.061 217 A CA -0.110 51.941 52.037 0.025 0.000 0.690 217 A CB 1.881 20.893 19.000 0.021 0.000 1.287 217 A HN 1.472 nan 8.150 nan 0.000 0.402 218 G N 0.216 109.034 108.800 0.031 0.000 2.343 218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.319 218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.319 218 G C -0.498 174.416 174.900 0.024 0.000 1.126 218 G CA -0.373 44.746 45.100 0.032 0.000 0.889 218 G HN 0.928 nan 8.290 nan 0.000 0.457 219 V N 4.013 123.938 119.914 0.019 0.000 2.415 219 V HA 0.065 4.185 4.120 -0.000 0.000 0.267 219 V C 1.345 177.444 176.094 0.007 0.000 1.042 219 V CA 0.161 62.467 62.300 0.010 0.000 1.000 219 V CB 0.287 32.113 31.823 0.004 0.000 1.015 219 V HN 0.779 nan 8.190 nan 0.000 0.478 220 I N 3.116 123.694 120.570 0.014 0.000 3.941 220 I HA 0.452 4.622 4.170 -0.000 0.000 0.321 220 I C 0.269 176.396 176.117 0.017 0.000 1.284 220 I CA 0.451 61.760 61.300 0.015 0.000 1.226 220 I CB 0.776 38.789 38.000 0.022 0.000 1.045 220 I HN 0.369 nan 8.210 nan 0.000 0.420 221 V N 1.487 121.410 119.914 0.016 0.000 2.932 221 V HA 0.417 4.537 4.120 -0.000 0.000 0.307 221 V C -1.420 174.676 176.094 0.004 0.000 1.147 221 V CA -0.622 61.687 62.300 0.016 0.000 0.951 221 V CB 2.378 34.219 31.823 0.030 0.000 1.031 221 V HN 0.336 nan 8.190 nan 0.000 0.426 222 N N 3.791 122.491 118.700 0.001 0.000 2.407 222 N HA 0.373 5.113 4.740 -0.000 0.000 0.277 222 N C 0.478 175.990 175.510 0.004 0.000 0.995 222 N CA -0.637 52.407 53.050 -0.009 0.000 0.903 222 N CB 1.870 40.344 38.487 -0.021 0.000 1.218 222 N HN 0.505 nan 8.380 nan 0.000 0.487 223 R N 0.842 121.349 120.500 0.011 0.000 2.276 223 R HA -0.018 4.322 4.340 -0.000 0.000 0.203 223 R C 1.514 177.831 176.300 0.029 0.000 1.017 223 R CA 0.913 57.032 56.100 0.030 0.000 1.010 223 R CB -0.426 29.912 30.300 0.064 0.000 0.900 223 R HN 0.667 nan 8.270 nan 0.000 0.469 224 T N -2.350 112.213 114.554 0.014 0.000 3.054 224 T HA -0.040 4.310 4.350 -0.000 0.000 0.259 224 T C 1.613 176.321 174.700 0.013 0.000 1.092 224 T CA 0.649 62.757 62.100 0.014 0.000 1.121 224 T CB 0.261 69.131 68.868 0.003 0.000 0.912 224 T HN 0.350 nan 8.240 nan 0.000 0.489 225 Q N 0.873 120.679 119.800 0.009 0.000 2.474 225 Q HA 0.283 4.623 4.340 -0.000 0.000 0.191 225 Q C 0.456 176.464 176.000 0.013 0.000 0.700 225 Q CA -0.603 55.206 55.803 0.010 0.000 0.849 225 Q CB -0.168 28.574 28.738 0.005 0.000 1.232 225 Q HN 0.506 nan 8.270 nan 0.000 0.563 226 Q N 1.562 121.368 119.800 0.011 0.000 2.382 226 Q HA 0.414 4.754 4.340 -0.000 0.000 0.229 226 Q C -1.126 174.887 176.000 0.021 0.000 1.006 226 Q CA -0.446 55.366 55.803 0.014 0.000 0.916 226 Q CB 0.550 29.294 28.738 0.011 0.000 1.235 226 Q HN 0.226 nan 8.270 nan 0.000 0.512 227 E N 0.923 121.136 120.200 0.023 0.000 2.199 227 E HA 0.658 5.008 4.350 -0.000 0.000 0.265 227 E C -0.940 175.679 176.600 0.032 0.000 0.882 227 E CA -0.898 55.521 56.400 0.031 0.000 0.759 227 E CB 0.950 30.669 29.700 0.031 0.000 1.148 227 E HN 0.602 nan 8.360 nan 0.000 0.412 228 I N 1.013 121.607 120.570 0.041 0.000 8.706 228 I HA -0.195 3.975 4.170 -0.000 0.000 0.126 228 I C -2.359 173.778 176.117 0.034 0.000 1.859 228 I CA -0.356 60.969 61.300 0.043 0.000 2.041 228 I CB -0.467 37.556 38.000 0.038 0.000 3.877 228 I HN 0.580 nan 8.210 nan 0.000 0.170 229 P HA 0.142 nan 4.420 nan 0.000 0.271 229 P C -0.456 176.855 177.300 0.018 0.000 1.226 229 P CA -0.113 63.004 63.100 0.028 0.000 0.765 229 P CB 0.466 32.186 31.700 0.033 0.000 0.835 230 N N 1.728 120.436 118.700 0.013 0.000 2.513 230 N HA 0.231 4.971 4.740 -0.000 0.000 0.268 230 N C 1.408 176.921 175.510 0.005 0.000 1.180 230 N CA 0.015 53.071 53.050 0.008 0.000 0.948 230 N CB 0.662 39.152 38.487 0.005 0.000 1.083 230 N HN 0.344 nan 8.380 nan 0.000 0.455 231 A N 2.915 125.738 122.820 0.004 0.000 1.902 231 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 231 A C 1.858 179.442 177.584 -0.000 0.000 1.181 231 A CA 1.190 53.228 52.037 0.001 0.000 0.623 231 A CB -0.400 18.600 19.000 0.000 0.000 0.818 231 A HN 0.796 nan 8.150 nan 0.000 0.443 232 E N -0.654 119.546 120.200 -0.000 0.000 2.107 232 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 232 E C 2.027 178.625 176.600 -0.002 0.000 0.982 232 E CA 1.662 58.061 56.400 -0.001 0.000 0.809 232 E CB -0.195 29.505 29.700 -0.001 0.000 0.756 232 E HN 0.656 nan 8.360 nan 0.000 0.459 233 T N 0.923 115.475 114.554 -0.003 0.000 2.951 233 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 233 T C 1.921 176.618 174.700 -0.005 0.000 1.073 233 T CA 0.567 62.663 62.100 -0.008 0.000 1.134 233 T CB -0.009 68.854 68.868 -0.009 0.000 0.884 233 T HN 0.100 nan 8.240 nan 0.000 0.479 234 M N 1.214 120.814 119.600 -0.000 0.000 2.117 234 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 234 M C 3.001 179.303 176.300 0.003 0.000 1.065 234 M CA 1.946 57.248 55.300 0.003 0.000 1.114 234 M CB -0.405 32.197 32.600 0.003 0.000 1.361 234 M HN 0.393 nan 8.290 nan 0.000 0.408 235 K N -0.259 120.142 120.400 0.002 0.000 2.057 235 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 235 K C 1.606 178.214 176.600 0.014 0.000 1.050 235 K CA 1.805 58.094 56.287 0.003 0.000 0.935 235 K CB -0.974 31.526 32.500 -0.000 0.000 0.715 235 K HN 0.382 nan 8.250 nan 0.000 0.439 236 Q N -0.177 119.632 119.800 0.014 0.000 2.230 236 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 236 Q C 2.229 178.253 176.000 0.040 0.000 0.963 236 Q CA 1.901 57.722 55.803 0.030 0.000 0.866 236 Q CB -0.100 28.644 28.738 0.010 0.000 0.931 236 Q HN 0.647 nan 8.270 nan 0.000 0.452 237 T N -0.232 114.329 114.554 0.013 0.000 2.857 237 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 237 T C 1.379 176.111 174.700 0.054 0.000 1.048 237 T CA 1.129 63.238 62.100 0.016 0.000 1.139 237 T CB -0.070 68.796 68.868 -0.003 0.000 0.874 237 T HN 0.357 nan 8.240 nan 0.000 0.455 238 E N 0.693 120.915 120.200 0.037 0.000 2.047 238 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 238 E C 2.394 179.016 176.600 0.036 0.000 0.987 238 E CA 0.951 57.369 56.400 0.029 0.000 0.799 238 E CB -0.098 29.608 29.700 0.010 0.000 0.752 238 E HN 0.301 nan 8.360 nan 0.000 0.449 239 S N -0.783 114.943 115.700 0.043 0.000 2.423 239 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 239 S C 1.851 176.478 174.600 0.045 0.000 1.014 239 S CA 0.723 58.942 58.200 0.032 0.000 0.965 239 S CB -0.241 62.975 63.200 0.028 0.000 0.785 239 S HN 0.395 nan 8.310 nan 0.000 0.495 240 H N 0.337 119.399 119.070 -0.013 0.000 2.326 240 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 240 H C 2.323 177.643 175.328 -0.012 0.000 1.081 240 H CA 1.438 57.478 56.048 -0.012 0.000 1.334 240 H CB -0.219 29.538 29.762 -0.009 0.000 1.385 240 H HN 0.525 nan 8.280 nan 0.000 0.504 241 A N 0.266 123.151 122.820 0.107 0.000 1.968 241 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 241 A C 2.704 180.295 177.584 0.011 0.000 1.169 241 A CA 0.988 53.056 52.037 0.051 0.000 0.638 241 A CB -0.600 18.430 19.000 0.049 0.000 0.812 241 A HN 0.231 nan 8.150 nan 0.000 0.446 242 V N 0.297 120.212 119.914 0.002 0.000 2.427 242 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 242 V C 3.191 179.265 176.094 -0.034 0.000 1.051 242 V CA 2.490 64.780 62.300 -0.016 0.000 1.048 242 V CB -1.010 30.800 31.823 -0.022 0.000 0.666 242 V HN 0.717 nan 8.190 nan 0.000 0.456 243 K N -0.034 120.333 120.400 -0.054 0.000 2.097 243 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 243 K C 1.895 178.454 176.600 -0.068 0.000 1.049 243 K CA 2.046 58.287 56.287 -0.078 0.000 0.933 243 K CB -0.805 31.615 32.500 -0.133 0.000 0.717 243 K HN 0.550 nan 8.250 nan 0.000 0.442 244 I N -0.168 120.366 120.570 -0.059 0.000 2.202 244 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 244 I C 2.427 178.526 176.117 -0.030 0.000 1.091 244 I CA 0.883 62.157 61.300 -0.043 0.000 1.368 244 I CB 0.008 37.992 38.000 -0.026 0.000 1.058 244 I HN 0.196 nan 8.210 nan 0.000 0.410 245 V N 0.210 120.111 119.914 -0.021 0.000 2.515 245 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 245 V C 2.290 178.373 176.094 -0.018 0.000 1.058 245 V CA 1.571 63.863 62.300 -0.014 0.000 1.064 245 V CB 0.173 31.994 31.823 -0.004 0.000 0.675 245 V HN 0.218 nan 8.190 nan 0.000 0.461 246 V N -0.288 119.611 119.914 -0.024 0.000 2.379 246 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 246 V C 2.478 178.556 176.094 -0.027 0.000 1.044 246 V CA 1.996 64.281 62.300 -0.024 0.000 1.036 246 V CB -0.551 31.256 31.823 -0.027 0.000 0.664 246 V HN 0.594 nan 8.190 nan 0.000 0.453 247 E N 0.877 121.058 120.200 -0.033 0.000 2.150 247 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 247 E C 2.087 178.667 176.600 -0.033 0.000 0.985 247 E CA 1.474 57.853 56.400 -0.034 0.000 0.814 247 E CB -0.376 29.299 29.700 -0.041 0.000 0.752 247 E HN 0.521 nan 8.360 nan 0.000 0.466 248 A N 0.463 123.264 122.820 -0.032 0.000 1.929 248 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 248 A C 2.381 179.947 177.584 -0.030 0.000 1.176 248 A CA 1.580 53.597 52.037 -0.033 0.000 0.628 248 A CB -0.760 18.222 19.000 -0.030 0.000 0.816 248 A HN 0.341 nan 8.150 nan 0.000 0.444 249 A N -0.180 122.625 122.820 -0.026 0.000 1.972 249 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 249 A C 2.203 179.772 177.584 -0.026 0.000 1.169 249 A CA 1.480 53.502 52.037 -0.026 0.000 0.635 249 A CB -0.430 18.556 19.000 -0.023 0.000 0.810 249 A HN 0.537 nan 8.150 nan 0.000 0.446 250 R N -0.871 119.614 120.500 -0.025 0.000 2.081 250 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 250 R C 2.312 178.597 176.300 -0.024 0.000 1.131 250 R CA 1.643 57.728 56.100 -0.023 0.000 0.960 250 R CB -0.207 30.079 30.300 -0.023 0.000 0.856 250 R HN 0.453 nan 8.270 nan 0.000 0.436 251 R N -0.051 120.433 120.500 -0.028 0.000 2.235 251 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 251 R C 1.645 177.928 176.300 -0.028 0.000 1.059 251 R CA 0.721 56.803 56.100 -0.029 0.000 0.997 251 R CB 0.141 30.419 30.300 -0.036 0.000 0.884 251 R HN 0.190 nan 8.270 nan 0.000 0.462 252 L N -0.112 121.094 121.223 -0.029 0.000 2.554 252 L HA 0.179 4.519 4.340 -0.000 0.000 0.225 252 L C 0.578 177.434 176.870 -0.025 0.000 1.104 252 L CA -0.138 54.686 54.840 -0.027 0.000 0.866 252 L CB 0.202 42.243 42.059 -0.028 0.000 1.047 252 L HN 0.054 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.208 121.223 -0.025 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 -0.024 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502