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 3l6d_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLSDESFEFD VSVIGLGAXG TIXAQVLLKQ GKRVAIWNRS PGKAAALVAA DATA SEQUENCE GAHLCESVKA ALSASPATIF VLLDNHATHE VLGXPGVARA LAHRTIVDYT DATA SEQUENCE TNAQDEGLAL QGLVNQAGGH YVKGXIVAYP RNVGHRESHS IHTGDREAFE DATA SEQUENCE QHRALLEGLA GHTVFLPWDE ALAFATVLHA HAFAAXVTFF EAVGAGDRFG DATA SEQUENCE LPVSKTARLL LETSRFFVAD ALEEAVRRLE TQDFKGDQAR LDVHADAFAH DATA SEQUENCE IAQSLHAQGV WTPVFDAVCQ VVQRAAAXGY GDQDIAATTK SFARE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.036 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.200 63.200 0.001 0.000 0.593 3 L N 2.973 124.208 121.223 0.021 0.000 2.261 3 L HA 0.171 4.488 4.340 -0.038 0.000 0.216 3 L C 1.742 178.625 176.870 0.021 0.000 1.114 3 L CA 1.932 56.778 54.840 0.010 0.000 0.777 3 L CB -1.267 40.790 42.059 -0.005 0.000 0.910 3 L HN 0.390 nan 8.230 nan 0.000 0.440 4 S N -1.096 114.643 115.700 0.065 0.000 2.575 4 S HA -0.019 4.428 4.470 -0.038 0.000 0.215 4 S C 1.285 175.987 174.600 0.171 0.000 0.966 4 S CA -0.185 58.069 58.200 0.089 0.000 0.911 4 S CB 0.035 63.346 63.200 0.185 0.000 0.780 4 S HN 0.384 nan 8.310 nan 0.000 0.514 5 D N 2.624 123.112 120.400 0.146 0.000 2.104 5 D HA -0.132 4.485 4.640 -0.038 0.000 0.194 5 D C 1.740 178.113 176.300 0.120 0.000 0.994 5 D CA 1.198 55.295 54.000 0.161 0.000 0.830 5 D CB -0.115 40.733 40.800 0.080 0.000 0.959 5 D HN 0.516 nan 8.370 nan 0.000 0.452 6 E N 0.060 120.287 120.200 0.044 0.000 2.268 6 E HA -0.058 4.269 4.350 -0.038 0.000 0.195 6 E C 1.964 178.544 176.600 -0.033 0.000 0.995 6 E CA 0.412 56.814 56.400 0.004 0.000 0.836 6 E CB 0.057 29.749 29.700 -0.014 0.000 0.763 6 E HN 0.022 nan 8.360 nan 0.000 0.491 7 S N -0.104 115.544 115.700 -0.087 0.000 2.428 7 S HA 0.008 4.455 4.470 -0.038 0.000 0.230 7 S C 0.258 174.686 174.600 -0.286 0.000 1.014 7 S CA 0.528 58.587 58.200 -0.235 0.000 0.957 7 S CB 0.071 63.021 63.200 -0.417 0.000 0.784 7 S HN 0.086 nan 8.310 nan 0.000 0.499 8 F N 1.355 121.311 119.950 0.011 0.000 2.420 8 F HA 0.335 4.839 4.527 -0.038 0.000 0.342 8 F C 1.109 176.883 175.800 -0.043 0.000 1.113 8 F CA -0.666 57.351 58.000 0.029 0.000 1.059 8 F CB 1.188 40.224 39.000 0.059 0.000 1.128 8 F HN -0.082 nan 8.300 nan 0.000 0.475 9 E N 2.932 123.190 120.200 0.097 0.000 2.479 9 E HA 0.106 4.433 4.350 -0.038 0.000 0.193 9 E C -0.606 175.601 176.600 -0.656 0.000 1.049 9 E CA 0.347 56.576 56.400 -0.285 0.000 0.870 9 E CB 0.194 29.643 29.700 -0.419 0.000 0.944 9 E HN 0.323 nan 8.360 nan 0.000 0.492 10 F N -0.340 119.682 119.950 0.119 0.000 2.588 10 F HA 0.290 4.794 4.527 -0.038 0.000 0.314 10 F C 1.228 177.034 175.800 0.009 0.000 1.069 10 F CA -0.964 57.070 58.000 0.058 0.000 0.931 10 F CB 1.619 40.650 39.000 0.053 0.000 1.260 10 F HN -0.308 nan 8.300 nan 0.000 0.465 11 D N 0.299 120.803 120.400 0.173 0.000 2.271 11 D HA 0.100 4.718 4.640 -0.038 0.000 0.206 11 D C -0.306 175.994 176.300 0.001 0.000 0.967 11 D CA 1.108 55.135 54.000 0.046 0.000 0.867 11 D CB 1.412 42.241 40.800 0.048 0.000 0.960 11 D HN 0.154 nan 8.370 nan 0.000 0.509 12 V N -0.175 119.777 119.914 0.063 0.000 3.036 12 V HA 0.309 4.406 4.120 -0.038 0.000 0.288 12 V C -1.602 174.518 176.094 0.043 0.000 1.407 12 V CA -0.502 61.806 62.300 0.014 0.000 0.983 12 V CB 2.268 34.101 31.823 0.017 0.000 1.128 12 V HN -0.095 nan 8.190 nan 0.000 0.439 13 S N 3.437 119.153 115.700 0.027 0.000 2.568 13 S HA 0.898 5.345 4.470 -0.038 0.000 0.302 13 S C -0.985 173.659 174.600 0.072 0.000 1.082 13 S CA -0.600 57.619 58.200 0.030 0.000 1.009 13 S CB 1.958 65.177 63.200 0.033 0.000 1.069 13 S HN 0.811 nan 8.310 nan 0.000 0.500 14 V N 2.862 122.818 119.914 0.071 0.000 2.577 14 V HA 0.523 4.620 4.120 -0.038 0.000 0.303 14 V C -0.873 175.273 176.094 0.087 0.000 1.042 14 V CA -0.466 61.890 62.300 0.093 0.000 0.872 14 V CB 1.480 33.346 31.823 0.072 0.000 0.998 14 V HN 0.774 nan 8.190 nan 0.000 0.423 15 I N 3.847 124.462 120.570 0.075 0.000 2.418 15 I HA 0.773 4.920 4.170 -0.038 0.000 0.287 15 I C 0.462 176.595 176.117 0.027 0.000 1.008 15 I CA -0.267 61.058 61.300 0.042 0.000 1.104 15 I CB 1.824 39.723 38.000 -0.167 0.000 1.264 15 I HN 0.905 nan 8.210 nan 0.000 0.438 16 G N 6.538 115.375 108.800 0.060 0.000 3.355 16 G HA2 -0.088 3.849 3.960 -0.038 0.000 0.686 16 G HA3 -0.088 3.849 3.960 -0.038 0.000 0.686 16 G C -1.053 173.853 174.900 0.011 0.000 1.097 16 G CA -0.997 44.121 45.100 0.031 0.000 0.881 16 G HN 0.576 nan 8.290 nan 0.000 0.550 17 L N 2.816 124.022 121.223 -0.028 0.000 2.594 17 L HA 0.560 4.877 4.340 -0.038 0.000 0.245 17 L C 1.206 178.060 176.870 -0.027 0.000 1.460 17 L CA -0.165 54.657 54.840 -0.029 0.000 0.865 17 L CB 0.636 42.659 42.059 -0.061 0.000 1.131 17 L HN 0.804 nan 8.230 nan 0.000 0.506 18 G N 0.169 108.967 108.800 -0.004 0.000 2.531 18 G HA2 0.698 4.635 3.960 -0.038 0.000 0.281 18 G HA3 0.698 4.635 3.960 -0.038 0.000 0.281 18 G C 0.313 175.219 174.900 0.010 0.000 1.382 18 G CA 0.019 45.122 45.100 0.004 0.000 1.045 18 G HN 0.454 nan 8.290 nan 0.000 0.533 22 T N 1.672 116.231 114.554 0.007 0.000 2.684 22 T HA 0.029 4.356 4.350 -0.038 0.000 0.267 22 T C 1.468 176.173 174.700 0.007 0.000 1.036 22 T CA 1.284 63.386 62.100 0.003 0.000 1.148 22 T CB 0.014 68.881 68.868 -0.001 0.000 0.863 22 T HN 0.239 nan 8.240 nan 0.000 0.436 26 Q N 0.287 120.098 119.800 0.019 0.000 2.084 26 Q HA -0.091 4.226 4.340 -0.038 0.000 0.202 26 Q C 1.949 177.961 176.000 0.019 0.000 0.978 26 Q CA 1.992 57.807 55.803 0.019 0.000 0.844 26 Q CB -0.207 28.540 28.738 0.015 0.000 0.898 26 Q HN 0.482 nan 8.270 nan 0.000 0.426 27 V N 1.163 121.087 119.914 0.016 0.000 2.287 27 V HA -0.277 3.820 4.120 -0.038 0.000 0.248 27 V C 2.191 178.295 176.094 0.016 0.000 1.053 27 V CA 1.668 63.977 62.300 0.014 0.000 1.027 27 V CB -0.479 31.351 31.823 0.011 0.000 0.646 27 V HN 0.342 nan 8.190 nan 0.000 0.447 28 L N -0.948 120.288 121.223 0.022 0.000 2.046 28 L HA -0.204 4.113 4.340 -0.038 0.000 0.208 28 L C 2.394 179.285 176.870 0.035 0.000 1.077 28 L CA 1.479 56.336 54.840 0.029 0.000 0.747 28 L CB -0.597 41.484 42.059 0.037 0.000 0.896 28 L HN 0.290 nan 8.230 nan 0.000 0.432 29 L N -0.127 121.119 121.223 0.040 0.000 2.046 29 L HA -0.236 4.081 4.340 -0.038 0.000 0.208 29 L C 2.679 179.568 176.870 0.032 0.000 1.077 29 L CA 1.245 56.112 54.840 0.045 0.000 0.747 29 L CB -0.425 41.662 42.059 0.047 0.000 0.896 29 L HN 0.191 nan 8.230 nan 0.000 0.432 30 K N 0.332 120.745 120.400 0.023 0.000 2.147 30 K HA -0.201 4.096 4.320 -0.038 0.000 0.205 30 K C 1.977 178.583 176.600 0.010 0.000 1.049 30 K CA 1.406 57.702 56.287 0.015 0.000 0.936 30 K CB -0.025 32.481 32.500 0.010 0.000 0.722 30 K HN 0.310 nan 8.250 nan 0.000 0.446 31 Q N -1.325 118.481 119.800 0.011 0.000 2.482 31 Q HA 0.127 4.444 4.340 -0.038 0.000 0.209 31 Q C 0.634 176.639 176.000 0.008 0.000 0.961 31 Q CA 0.580 56.386 55.803 0.005 0.000 0.945 31 Q CB 0.496 29.236 28.738 0.004 0.000 1.012 31 Q HN 0.579 nan 8.270 nan 0.000 0.515 32 G N 0.811 109.621 108.800 0.016 0.000 2.159 32 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.227 32 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.227 32 G C -0.199 174.716 174.900 0.025 0.000 0.986 32 G CA -0.283 44.827 45.100 0.017 0.000 0.651 32 G HN 0.140 nan 8.290 nan 0.000 0.523 33 K N 0.562 120.984 120.400 0.035 0.000 2.237 33 K HA 0.591 4.888 4.320 -0.038 0.000 0.270 33 K C 0.819 177.469 176.600 0.083 0.000 1.015 33 K CA -0.154 56.163 56.287 0.051 0.000 0.949 33 K CB 0.440 32.972 32.500 0.054 0.000 0.976 33 K HN 0.319 nan 8.250 nan 0.000 0.472 34 R N 1.283 121.845 120.500 0.104 0.000 2.216 34 R HA 0.289 4.606 4.340 -0.038 0.000 0.332 34 R C -0.838 175.680 176.300 0.363 0.000 1.056 34 R CA -0.505 55.705 56.100 0.184 0.000 0.901 34 R CB 0.620 30.938 30.300 0.029 0.000 1.039 34 R HN 0.208 nan 8.270 nan 0.000 0.456 35 V N 2.384 122.513 119.914 0.359 0.000 2.495 35 V HA 0.623 4.720 4.120 -0.038 0.000 0.298 35 V C -0.064 176.081 176.094 0.085 0.000 1.031 35 V CA -0.906 61.522 62.300 0.213 0.000 0.871 35 V CB 1.714 33.608 31.823 0.117 0.000 0.988 35 V HN 0.877 nan 8.190 nan 0.000 0.432 36 A N 5.946 128.673 122.820 -0.155 0.000 2.340 36 A HA 0.997 5.294 4.320 -0.038 0.000 0.331 36 A C -0.597 176.934 177.584 -0.087 0.000 1.140 36 A CA -0.624 51.220 52.037 -0.323 0.000 0.801 36 A CB 1.205 19.759 19.000 -0.743 0.000 1.234 36 A HN 1.064 nan 8.150 nan 0.000 0.469 37 I N -2.552 117.996 120.570 -0.037 0.000 2.969 37 I HA 0.933 5.080 4.170 -0.038 0.000 0.307 37 I C -1.228 174.951 176.117 0.103 0.000 1.149 37 I CA -1.016 60.300 61.300 0.027 0.000 1.008 37 I CB 2.189 40.186 38.000 -0.005 0.000 1.232 37 I HN 0.803 nan 8.210 nan 0.000 0.435 38 W N 4.268 125.522 121.300 -0.076 0.000 3.256 38 W HA 0.679 5.317 4.660 -0.038 0.000 0.324 38 W C -1.493 174.982 176.519 -0.075 0.000 1.196 38 W CA -0.111 57.188 57.345 -0.076 0.000 1.206 38 W CB 1.869 31.283 29.460 -0.076 0.000 1.385 38 W HN 0.899 nan 8.180 nan 0.000 0.522 39 N N 0.786 118.844 118.700 -1.070 0.000 3.378 39 N HA 0.434 5.151 4.740 -0.038 0.000 0.294 39 N C -0.494 174.204 175.510 -1.353 0.000 1.544 39 N CA -0.659 51.734 53.050 -1.094 0.000 0.872 39 N CB 1.100 39.314 38.487 -0.455 0.000 1.670 39 N HN 0.462 nan 8.380 nan 0.000 0.551 40 R N -0.500 119.559 120.500 -0.736 0.000 2.509 40 R HA 0.298 4.615 4.340 -0.038 0.000 0.300 40 R C -0.448 175.691 176.300 -0.269 0.000 0.985 40 R CA -0.048 55.783 56.100 -0.448 0.000 1.092 40 R CB 0.607 30.749 30.300 -0.264 0.000 1.237 40 R HN 0.249 nan 8.270 nan 0.000 0.546 41 S N 1.537 117.080 115.700 -0.262 0.000 2.601 41 S HA 0.295 4.742 4.470 -0.038 0.000 0.312 41 S C -1.959 172.558 174.600 -0.138 0.000 1.107 41 S CA -1.972 56.132 58.200 -0.161 0.000 1.129 41 S CB 1.132 64.257 63.200 -0.124 0.000 0.982 41 S HN -0.105 nan 8.310 nan 0.000 0.469 42 P HA -0.070 nan 4.420 nan 0.000 0.213 42 P C 1.743 178.999 177.300 -0.072 0.000 1.176 42 P CA 1.700 64.746 63.100 -0.089 0.000 0.919 42 P CB -0.278 31.381 31.700 -0.069 0.000 0.791 43 G N -0.107 108.658 108.800 -0.057 0.000 2.681 43 G HA2 -0.354 3.584 3.960 -0.038 0.000 0.220 43 G HA3 -0.354 3.584 3.960 -0.038 0.000 0.220 43 G C 1.609 176.481 174.900 -0.047 0.000 1.210 43 G CA 1.929 47.002 45.100 -0.045 0.000 0.783 43 G HN 0.238 nan 8.290 nan 0.000 0.609 44 K N 0.591 120.957 120.400 -0.056 0.000 2.057 44 K HA 0.173 4.470 4.320 -0.038 0.000 0.207 44 K C 2.905 179.469 176.600 -0.061 0.000 1.049 44 K CA 1.241 57.496 56.287 -0.053 0.000 0.931 44 K CB -0.462 32.006 32.500 -0.053 0.000 0.714 44 K HN 0.296 nan 8.250 nan 0.000 0.440 45 A N 0.779 123.547 122.820 -0.087 0.000 1.933 45 A HA -0.094 4.203 4.320 -0.038 0.000 0.218 45 A C 2.320 179.864 177.584 -0.067 0.000 1.175 45 A CA 1.875 53.856 52.037 -0.093 0.000 0.628 45 A CB -0.880 18.036 19.000 -0.139 0.000 0.814 45 A HN 0.313 nan 8.150 nan 0.000 0.444 46 A N -0.010 122.774 122.820 -0.059 0.000 1.877 46 A HA 0.130 4.428 4.320 -0.038 0.000 0.216 46 A C 2.520 180.087 177.584 -0.028 0.000 1.186 46 A CA 2.193 54.204 52.037 -0.042 0.000 0.620 46 A CB -1.076 17.901 19.000 -0.038 0.000 0.822 46 A HN 1.082 nan 8.150 nan 0.000 0.443 47 A N -0.431 122.374 122.820 -0.025 0.000 1.933 47 A HA -0.017 4.280 4.320 -0.038 0.000 0.218 47 A C 2.171 179.751 177.584 -0.008 0.000 1.175 47 A CA 1.491 53.520 52.037 -0.014 0.000 0.628 47 A CB -0.567 18.426 19.000 -0.012 0.000 0.814 47 A HN 0.480 nan 8.150 nan 0.000 0.444 48 L N -0.731 120.484 121.223 -0.013 0.000 2.056 48 L HA -0.134 4.183 4.340 -0.038 0.000 0.207 48 L C 2.514 179.387 176.870 0.005 0.000 1.078 48 L CA 0.903 55.741 54.840 -0.003 0.000 0.749 48 L CB -0.599 41.454 42.059 -0.010 0.000 0.901 48 L HN 0.228 nan 8.230 nan 0.000 0.433 49 V N 0.346 120.255 119.914 -0.008 0.000 2.287 49 V HA -0.333 3.764 4.120 -0.038 0.000 0.248 49 V C 2.801 178.903 176.094 0.014 0.000 1.053 49 V CA 1.928 64.228 62.300 -0.000 0.000 1.027 49 V CB -0.959 30.849 31.823 -0.024 0.000 0.646 49 V HN 0.499 nan 8.190 nan 0.000 0.447 50 A N -0.079 122.744 122.820 0.006 0.000 1.940 50 A HA -0.097 4.200 4.320 -0.038 0.000 0.219 50 A C 2.215 179.810 177.584 0.019 0.000 1.176 50 A CA 1.945 53.989 52.037 0.011 0.000 0.631 50 A CB -0.626 18.376 19.000 0.004 0.000 0.814 50 A HN 0.635 nan 8.150 nan 0.000 0.446 51 A N -2.105 120.727 122.820 0.020 0.000 2.238 51 A HA 0.419 4.717 4.320 -0.038 0.000 0.208 51 A C 1.694 179.302 177.584 0.040 0.000 1.177 51 A CA 1.205 53.257 52.037 0.026 0.000 0.804 51 A CB -0.838 18.175 19.000 0.022 0.000 0.823 51 A HN 1.860 nan 8.150 nan 0.000 0.482 52 G N -2.266 106.565 108.800 0.051 0.000 2.179 52 G HA2 0.132 4.070 3.960 -0.038 0.000 0.220 52 G HA3 0.132 4.070 3.960 -0.038 0.000 0.220 52 G C 0.452 175.423 174.900 0.118 0.000 0.990 52 G CA 0.083 45.231 45.100 0.079 0.000 0.646 52 G HN 1.521 nan 8.290 nan 0.000 0.517 53 A N 0.043 122.919 122.820 0.095 0.000 2.445 53 A HA 0.581 4.878 4.320 -0.038 0.000 0.242 53 A C 0.132 177.795 177.584 0.131 0.000 1.075 53 A CA 0.613 52.717 52.037 0.112 0.000 0.777 53 A CB 0.202 19.232 19.000 0.050 0.000 1.013 53 A HN 1.323 nan 8.150 nan 0.000 0.493 54 H N 1.394 120.492 119.070 0.046 0.000 2.552 54 H HA 0.475 5.008 4.556 -0.038 0.000 0.311 54 H C -0.614 174.672 175.328 -0.069 0.000 1.071 54 H CA -0.578 55.479 56.048 0.015 0.000 1.307 54 H CB 0.772 30.514 29.762 -0.033 0.000 1.416 54 H HN 0.552 nan 8.280 nan 0.000 0.464 55 L N 6.344 127.292 121.223 -0.458 0.000 2.319 55 L HA 0.269 4.586 4.340 -0.038 0.000 0.280 55 L C -0.854 175.774 176.870 -0.404 0.000 1.099 55 L CA -0.123 54.526 54.840 -0.319 0.000 0.828 55 L CB -0.205 41.726 42.059 -0.212 0.000 1.150 55 L HN 0.761 nan 8.230 nan 0.000 0.442 56 C N 3.893 123.139 119.300 -0.089 0.000 2.351 56 C HA 0.296 4.733 4.460 -0.038 0.000 0.359 56 C C 1.662 176.755 174.990 0.172 0.000 1.193 56 C CA -0.355 58.705 59.018 0.069 0.000 2.270 56 C CB 1.243 29.071 27.740 0.146 0.000 2.369 56 C HN 0.973 nan 8.230 nan 0.000 0.553 57 E N 1.035 121.328 120.200 0.155 0.000 2.358 57 E HA 0.007 4.334 4.350 -0.038 0.000 0.195 57 E C 0.468 177.223 176.600 0.259 0.000 1.010 57 E CA 0.824 57.328 56.400 0.173 0.000 0.856 57 E CB 0.158 29.920 29.700 0.104 0.000 0.795 57 E HN 0.698 nan 8.360 nan 0.000 0.504 58 S N -1.314 114.471 115.700 0.142 0.000 2.588 58 S HA 0.259 4.706 4.470 -0.038 0.000 0.269 58 S C 0.706 174.915 174.600 -0.652 0.000 1.157 58 S CA -0.460 57.604 58.200 -0.226 0.000 0.824 58 S CB 1.523 64.642 63.200 -0.135 0.000 1.126 58 S HN -0.101 nan 8.310 nan 0.000 0.464 59 V N 2.378 121.612 119.914 -1.133 0.000 2.282 59 V HA -0.286 3.811 4.120 -0.038 0.000 0.249 59 V C 2.783 178.677 176.094 -0.332 0.000 1.057 59 V CA 2.582 64.396 62.300 -0.810 0.000 1.032 59 V CB -1.327 30.024 31.823 -0.787 0.000 0.645 59 V HN 1.032 nan 8.190 nan 0.000 0.447 60 K N 1.385 121.644 120.400 -0.235 0.000 2.097 60 K HA -0.112 4.185 4.320 -0.038 0.000 0.206 60 K C 2.157 178.732 176.600 -0.042 0.000 1.049 60 K CA 1.752 57.980 56.287 -0.098 0.000 0.933 60 K CB -0.568 31.892 32.500 -0.067 0.000 0.717 60 K HN 0.360 nan 8.250 nan 0.000 0.442 61 A N 1.813 124.606 122.820 -0.044 0.000 1.902 61 A HA -0.002 4.295 4.320 -0.038 0.000 0.217 61 A C 2.524 180.129 177.584 0.036 0.000 1.181 61 A CA 1.689 53.739 52.037 0.021 0.000 0.623 61 A CB -0.813 18.217 19.000 0.050 0.000 0.818 61 A HN 0.505 nan 8.150 nan 0.000 0.443 62 A N -0.215 122.607 122.820 0.004 0.000 1.902 62 A HA -0.036 4.261 4.320 -0.038 0.000 0.217 62 A C 2.159 179.772 177.584 0.048 0.000 1.181 62 A CA 1.472 53.522 52.037 0.021 0.000 0.623 62 A CB -0.607 18.410 19.000 0.028 0.000 0.818 62 A HN 0.473 nan 8.150 nan 0.000 0.443 63 L N -0.491 120.760 121.223 0.047 0.000 2.046 63 L HA -0.162 4.155 4.340 -0.038 0.000 0.208 63 L C 2.764 179.717 176.870 0.138 0.000 1.077 63 L CA 1.531 56.428 54.840 0.095 0.000 0.747 63 L CB -0.381 41.728 42.059 0.084 0.000 0.896 63 L HN 0.315 nan 8.230 nan 0.000 0.432 64 S N -0.330 115.449 115.700 0.132 0.000 2.406 64 S HA -0.036 4.411 4.470 -0.038 0.000 0.228 64 S C 2.110 176.886 174.600 0.293 0.000 1.020 64 S CA 0.914 59.224 58.200 0.184 0.000 0.965 64 S CB -0.100 63.167 63.200 0.111 0.000 0.798 64 S HN 0.470 nan 8.310 nan 0.000 0.488 65 A N 0.780 123.742 122.820 0.237 0.000 2.066 65 A HA 0.199 4.496 4.320 -0.038 0.000 0.218 65 A C 1.060 178.941 177.584 0.496 0.000 1.157 65 A CA 0.581 52.807 52.037 0.315 0.000 0.670 65 A CB 0.040 19.096 19.000 0.093 0.000 0.804 65 A HN 0.372 nan 8.150 nan 0.000 0.453 66 S N -1.670 114.207 115.700 0.296 0.000 2.595 66 S HA 0.496 4.943 4.470 -0.038 0.000 0.281 66 S C -2.392 171.914 174.600 -0.489 0.000 1.117 66 S CA -0.835 57.317 58.200 -0.079 0.000 0.873 66 S CB 2.140 65.328 63.200 -0.021 0.000 1.108 66 S HN 0.095 nan 8.310 nan 0.000 0.477 67 P HA 0.151 nan 4.420 nan 0.000 0.229 67 P C -0.097 177.040 177.300 -0.272 0.000 1.160 67 P CA 0.544 63.246 63.100 -0.662 0.000 0.777 67 P CB 0.197 31.537 31.700 -0.600 0.000 0.814 68 A N -0.904 121.711 122.820 -0.342 0.000 2.475 68 A HA 0.667 4.964 4.320 -0.038 0.000 0.301 68 A C -0.766 176.740 177.584 -0.130 0.000 1.059 68 A CA -0.309 51.519 52.037 -0.348 0.000 0.710 68 A CB 1.323 19.888 19.000 -0.725 0.000 1.288 68 A HN -0.123 nan 8.150 nan 0.000 0.408 69 T N 2.134 116.674 114.554 -0.023 0.000 2.848 69 T HA 0.513 4.840 4.350 -0.038 0.000 0.285 69 T C -0.438 174.380 174.700 0.197 0.000 0.995 69 T CA -0.058 62.113 62.100 0.119 0.000 0.970 69 T CB 0.748 69.765 68.868 0.248 0.000 0.976 69 T HN 0.462 nan 8.240 nan 0.000 0.441 70 I N 3.501 124.211 120.570 0.232 0.000 2.342 70 I HA 0.354 4.501 4.170 -0.038 0.000 0.291 70 I C -0.717 175.680 176.117 0.466 0.000 1.010 70 I CA -0.512 60.977 61.300 0.314 0.000 1.308 70 I CB 0.613 38.777 38.000 0.274 0.000 1.400 70 I HN 0.445 nan 8.210 nan 0.000 0.488 71 F N 6.114 126.150 119.950 0.144 0.000 2.415 71 F HA 0.452 4.958 4.527 -0.035 0.000 0.348 71 F C 0.063 175.972 175.800 0.182 0.000 1.119 71 F CA -0.901 57.184 58.000 0.141 0.000 1.069 71 F CB 1.586 40.653 39.000 0.112 0.000 1.124 71 F HN -0.017 nan 8.300 nan 0.000 0.472 72 V N 5.993 126.073 119.914 0.276 0.000 2.538 72 V HA 0.389 4.486 4.120 -0.038 0.000 0.265 72 V C -0.338 175.844 176.094 0.147 0.000 0.977 72 V CA -0.527 61.905 62.300 0.221 0.000 0.852 72 V CB 0.812 32.734 31.823 0.166 0.000 1.058 72 V HN 0.572 nan 8.190 nan 0.000 0.462 73 L N 2.003 123.322 121.223 0.159 0.000 2.271 73 L HA 0.548 4.865 4.340 -0.038 0.000 0.265 73 L C 1.137 178.075 176.870 0.114 0.000 1.013 73 L CA -0.766 54.148 54.840 0.122 0.000 0.820 73 L CB 1.662 43.801 42.059 0.134 0.000 1.352 73 L HN 0.417 nan 8.230 nan 0.000 0.443 74 L N 0.504 121.787 121.223 0.100 0.000 1.970 74 L HA -0.088 4.229 4.340 -0.038 0.000 0.212 74 L C 0.241 177.170 176.870 0.098 0.000 1.071 74 L CA 2.088 56.982 54.840 0.090 0.000 0.751 74 L CB -0.353 41.757 42.059 0.085 0.000 0.889 74 L HN 0.928 nan 8.230 nan 0.000 0.432 75 D N -5.087 115.383 120.400 0.116 0.000 2.838 75 D HA 0.114 4.731 4.640 -0.038 0.000 0.334 75 D C 0.401 176.772 176.300 0.118 0.000 1.315 75 D CA -0.385 53.676 54.000 0.103 0.000 0.917 75 D CB -0.031 40.823 40.800 0.090 0.000 1.435 75 D HN -0.170 nan 8.370 nan 0.000 0.517 76 N N -1.463 117.277 118.700 0.067 0.000 2.120 76 N HA -0.170 4.547 4.740 -0.038 0.000 0.188 76 N C 1.499 177.112 175.510 0.172 0.000 1.024 76 N CA 1.403 54.514 53.050 0.101 0.000 0.852 76 N CB -0.202 38.306 38.487 0.036 0.000 1.003 76 N HN 0.356 nan 8.380 nan 0.000 0.424 77 H N -0.085 119.077 119.070 0.155 0.000 2.321 77 H HA -0.117 4.418 4.556 -0.036 0.000 0.295 77 H C 1.898 177.319 175.328 0.154 0.000 1.102 77 H CA 1.604 57.732 56.048 0.134 0.000 1.266 77 H CB -0.792 29.018 29.762 0.080 0.000 1.363 77 H HN 0.360 nan 8.280 nan 0.000 0.492 78 A N 0.340 123.314 122.820 0.257 0.000 1.933 78 A HA -0.162 4.136 4.320 -0.038 0.000 0.218 78 A C 2.648 180.339 177.584 0.179 0.000 1.175 78 A CA 2.083 54.233 52.037 0.189 0.000 0.628 78 A CB -0.806 18.287 19.000 0.154 0.000 0.814 78 A HN 0.449 nan 8.150 nan 0.000 0.444 79 T N -0.974 113.699 114.554 0.199 0.000 2.737 79 T HA -0.125 4.202 4.350 -0.038 0.000 0.265 79 T C 1.831 176.610 174.700 0.131 0.000 1.038 79 T CA 1.439 63.657 62.100 0.197 0.000 1.144 79 T CB -0.451 68.522 68.868 0.176 0.000 0.866 79 T HN 0.613 nan 8.240 nan 0.000 0.434 80 H N 0.639 119.794 119.070 0.142 0.000 2.389 80 H HA 0.019 4.549 4.556 -0.043 0.000 0.299 80 H C 2.490 177.874 175.328 0.094 0.000 1.081 80 H CA 1.427 57.541 56.048 0.109 0.000 1.345 80 H CB -0.035 29.784 29.762 0.095 0.000 1.393 80 H HN 0.525 nan 8.280 nan 0.000 0.520 81 E N 0.901 121.228 120.200 0.211 0.000 2.058 81 E HA -0.135 4.192 4.350 -0.038 0.000 0.194 81 E C 2.336 178.979 176.600 0.071 0.000 0.997 81 E CA 1.288 57.765 56.400 0.129 0.000 0.801 81 E CB 0.104 29.879 29.700 0.124 0.000 0.746 81 E HN 0.072 nan 8.360 nan 0.000 0.450 82 V N 1.284 121.232 119.914 0.056 0.000 2.282 82 V HA -0.265 3.832 4.120 -0.038 0.000 0.249 82 V C 2.408 178.492 176.094 -0.016 0.000 1.057 82 V CA 1.331 63.606 62.300 -0.042 0.000 1.032 82 V CB -0.410 31.346 31.823 -0.112 0.000 0.645 82 V HN 0.410 nan 8.190 nan 0.000 0.447 83 L N -0.139 121.126 121.223 0.070 0.000 2.275 83 L HA 0.114 4.431 4.340 -0.038 0.000 0.215 83 L C 1.470 178.363 176.870 0.038 0.000 1.119 83 L CA 1.475 56.358 54.840 0.071 0.000 0.790 83 L CB -1.944 40.147 42.059 0.054 0.000 0.919 83 L HN 0.433 nan 8.230 nan 0.000 0.443 87 G N 0.746 109.533 108.800 -0.023 0.000 2.168 87 G HA2 -0.312 3.626 3.960 -0.038 0.000 0.263 87 G HA3 -0.312 3.626 3.960 -0.038 0.000 0.263 87 G C 0.724 175.610 174.900 -0.023 0.000 0.977 87 G CA 0.400 45.489 45.100 -0.019 0.000 0.659 87 G HN 0.464 nan 8.290 nan 0.000 0.533 88 V N 0.624 120.520 119.914 -0.031 0.000 2.307 88 V HA -0.025 4.072 4.120 -0.038 0.000 0.245 88 V C 3.251 179.339 176.094 -0.009 0.000 1.045 88 V CA 2.907 65.191 62.300 -0.026 0.000 1.024 88 V CB -1.067 30.736 31.823 -0.034 0.000 0.651 88 V HN 0.918 nan 8.190 nan 0.000 0.449 89 A N 0.027 122.841 122.820 -0.010 0.000 1.873 89 A HA -0.311 3.986 4.320 -0.038 0.000 0.218 89 A C 2.432 180.002 177.584 -0.023 0.000 1.193 89 A CA 2.278 54.306 52.037 -0.016 0.000 0.629 89 A CB -0.689 18.301 19.000 -0.016 0.000 0.826 89 A HN 0.403 nan 8.150 nan 0.000 0.447 90 R N -0.389 120.100 120.500 -0.018 0.000 2.105 90 R HA -0.133 4.184 4.340 -0.038 0.000 0.239 90 R C 2.149 178.444 176.300 -0.010 0.000 1.135 90 R CA 1.549 57.639 56.100 -0.017 0.000 0.967 90 R CB -0.472 29.823 30.300 -0.008 0.000 0.861 90 R HN 0.489 nan 8.270 nan 0.000 0.442 91 A N 0.431 123.252 122.820 0.002 0.000 2.167 91 A HA 0.024 4.321 4.320 -0.038 0.000 0.214 91 A C 2.130 179.734 177.584 0.033 0.000 1.151 91 A CA 0.330 52.381 52.037 0.024 0.000 0.735 91 A CB -0.188 18.826 19.000 0.023 0.000 0.802 91 A HN 0.277 nan 8.150 nan 0.000 0.467 92 L N -0.399 120.828 121.223 0.007 0.000 2.201 92 L HA -0.038 4.280 4.340 -0.038 0.000 0.212 92 L C 1.691 178.529 176.870 -0.053 0.000 1.105 92 L CA 0.219 55.054 54.840 -0.007 0.000 0.775 92 L CB -0.652 41.389 42.059 -0.030 0.000 0.913 92 L HN 0.403 nan 8.230 nan 0.000 0.440 93 A N -0.331 122.430 122.820 -0.098 0.000 2.546 93 A HA 0.001 4.298 4.320 -0.038 0.000 0.243 93 A C 0.516 177.989 177.584 -0.186 0.000 1.063 93 A CA -0.003 51.867 52.037 -0.279 0.000 0.757 93 A CB -0.343 18.471 19.000 -0.310 0.000 0.991 93 A HN 0.597 nan 8.150 nan 0.000 0.503 94 H N 0.248 119.330 119.070 0.021 0.000 2.958 94 H HA -0.120 4.413 4.556 -0.037 0.000 0.274 94 H C -0.088 175.361 175.328 0.203 0.000 1.184 94 H CA 1.503 57.631 56.048 0.133 0.000 1.143 94 H CB -1.240 28.612 29.762 0.151 0.000 1.297 94 H HN 0.726 nan 8.280 nan 0.000 0.356 95 R N 0.370 120.990 120.500 0.199 0.000 2.778 95 R HA 0.552 4.870 4.340 -0.038 0.000 0.277 95 R C 0.236 176.646 176.300 0.184 0.000 0.977 95 R CA -0.614 55.600 56.100 0.191 0.000 0.950 95 R CB 1.334 31.709 30.300 0.124 0.000 1.165 95 R HN -0.016 nan 8.270 nan 0.000 0.474 96 T N 2.970 117.611 114.554 0.146 0.000 2.767 96 T HA 0.424 4.751 4.350 -0.038 0.000 0.284 96 T C 0.297 174.975 174.700 -0.037 0.000 0.973 96 T CA -0.496 61.669 62.100 0.109 0.000 0.996 96 T CB 0.732 69.671 68.868 0.118 0.000 0.927 96 T HN 0.166 nan 8.240 nan 0.000 0.456 97 I N 4.114 124.636 120.570 -0.080 0.000 2.331 97 I HA 0.294 4.441 4.170 -0.038 0.000 0.292 97 I C 0.019 175.959 176.117 -0.295 0.000 0.998 97 I CA -0.935 60.220 61.300 -0.243 0.000 1.267 97 I CB 1.113 38.854 38.000 -0.432 0.000 1.386 97 I HN 0.311 nan 8.210 nan 0.000 0.476 98 V N 5.636 125.422 119.914 -0.213 0.000 2.311 98 V HA 0.233 4.331 4.120 -0.038 0.000 0.275 98 V C -0.109 175.832 176.094 -0.254 0.000 1.022 98 V CA -0.605 61.555 62.300 -0.233 0.000 0.830 98 V CB 1.441 33.230 31.823 -0.057 0.000 1.012 98 V HN 0.600 nan 8.190 nan 0.000 0.452 99 D N 3.472 123.616 120.400 -0.428 0.000 2.443 99 D HA 0.285 4.902 4.640 -0.038 0.000 0.221 99 D C 0.038 176.192 176.300 -0.242 0.000 1.097 99 D CA -0.279 53.593 54.000 -0.213 0.000 0.865 99 D CB 0.911 41.610 40.800 -0.168 0.000 1.034 99 D HN 0.497 nan 8.370 nan 0.000 0.511 100 Y N 1.293 121.648 120.300 0.092 0.000 2.466 100 Y HA 0.137 4.667 4.550 -0.034 0.000 0.272 100 Y C 1.095 177.039 175.900 0.074 0.000 1.169 100 Y CA -0.085 58.054 58.100 0.065 0.000 1.285 100 Y CB 0.416 38.919 38.460 0.072 0.000 1.078 100 Y HN 0.176 nan 8.280 nan 0.000 0.523 101 T N 1.254 115.936 114.554 0.213 0.000 2.870 101 T HA 0.077 4.404 4.350 -0.038 0.000 0.300 101 T C 0.481 175.255 174.700 0.123 0.000 0.989 101 T CA -0.120 62.086 62.100 0.177 0.000 1.139 101 T CB 0.490 69.477 68.868 0.199 0.000 0.920 101 T HN 0.069 nan 8.240 nan 0.000 0.537 102 T N 5.524 120.133 114.554 0.092 0.000 2.916 102 T HA 0.183 4.510 4.350 -0.038 0.000 0.303 102 T C 0.332 175.066 174.700 0.057 0.000 1.025 102 T CA -0.330 61.803 62.100 0.054 0.000 1.142 102 T CB 0.148 69.034 68.868 0.030 0.000 0.947 102 T HN 0.608 nan 8.240 nan 0.000 0.544 103 N N 0.245 118.973 118.700 0.047 0.000 2.329 103 N HA 0.528 5.245 4.740 -0.038 0.000 0.282 103 N C -1.327 174.212 175.510 0.048 0.000 1.198 103 N CA -0.712 52.377 53.050 0.066 0.000 0.790 103 N CB 2.126 40.675 38.487 0.103 0.000 1.579 103 N HN 0.649 nan 8.380 nan 0.000 0.475 104 A N 1.330 124.181 122.820 0.052 0.000 2.302 104 A HA 0.186 4.483 4.320 -0.038 0.000 0.285 104 A C 1.235 178.873 177.584 0.090 0.000 1.105 104 A CA -0.293 51.774 52.037 0.049 0.000 0.816 104 A CB 1.038 20.055 19.000 0.029 0.000 1.067 104 A HN 0.898 nan 8.150 nan 0.000 0.489 105 Q N 1.037 120.892 119.800 0.091 0.000 2.077 105 Q HA -0.268 4.049 4.340 -0.038 0.000 0.206 105 Q C 1.225 177.352 176.000 0.212 0.000 0.989 105 Q CA 2.672 58.568 55.803 0.156 0.000 0.853 105 Q CB -0.234 28.576 28.738 0.121 0.000 0.907 105 Q HN 0.872 nan 8.270 nan 0.000 0.418 106 D N -0.089 120.382 120.400 0.118 0.000 2.178 106 D HA -0.223 4.394 4.640 -0.038 0.000 0.201 106 D C 1.367 177.698 176.300 0.053 0.000 0.980 106 D CA 1.507 55.548 54.000 0.068 0.000 0.842 106 D CB -0.381 40.438 40.800 0.031 0.000 0.948 106 D HN 0.589 nan 8.370 nan 0.000 0.472 107 E N 0.745 120.994 120.200 0.082 0.000 2.150 107 E HA -0.055 4.272 4.350 -0.038 0.000 0.193 107 E C 2.324 178.968 176.600 0.074 0.000 0.985 107 E CA 0.960 57.408 56.400 0.080 0.000 0.814 107 E CB -0.313 29.442 29.700 0.090 0.000 0.752 107 E HN 0.472 nan 8.360 nan 0.000 0.466 108 G N 1.319 110.222 108.800 0.172 0.000 2.422 108 G HA2 -0.224 3.714 3.960 -0.038 0.000 0.218 108 G HA3 -0.224 3.714 3.960 -0.038 0.000 0.218 108 G C 1.573 176.357 174.900 -0.194 0.000 1.146 108 G CA 0.380 45.626 45.100 0.244 0.000 0.769 108 G HN 0.089 nan 8.290 nan 0.000 0.547 109 L N 0.559 121.583 121.223 -0.330 0.000 2.093 109 L HA -0.003 4.314 4.340 -0.038 0.000 0.208 109 L C 3.364 180.026 176.870 -0.347 0.000 1.085 109 L CA 0.856 55.364 54.840 -0.552 0.000 0.755 109 L CB -0.302 41.449 42.059 -0.513 0.000 0.904 109 L HN 0.305 nan 8.230 nan 0.000 0.435 110 A N 0.038 122.737 122.820 -0.202 0.000 1.930 110 A HA -0.137 4.160 4.320 -0.038 0.000 0.217 110 A C 2.234 179.711 177.584 -0.179 0.000 1.175 110 A CA 1.302 53.263 52.037 -0.126 0.000 0.627 110 A CB -0.538 18.454 19.000 -0.013 0.000 0.815 110 A HN 0.341 nan 8.150 nan 0.000 0.443 111 L N -1.122 119.932 121.223 -0.283 0.000 2.072 111 L HA -0.206 4.111 4.340 -0.038 0.000 0.205 111 L C 2.851 179.305 176.870 -0.694 0.000 1.079 111 L CA 1.652 56.214 54.840 -0.465 0.000 0.752 111 L CB -0.526 41.219 42.059 -0.523 0.000 0.906 111 L HN 0.550 nan 8.230 nan 0.000 0.436 112 Q N 0.118 119.353 119.800 -0.942 0.000 2.045 112 Q HA -0.232 4.086 4.340 -0.038 0.000 0.206 112 Q C 2.159 177.970 176.000 -0.315 0.000 0.991 112 Q CA 2.132 57.530 55.803 -0.675 0.000 0.851 112 Q CB -0.392 28.056 28.738 -0.483 0.000 0.911 112 Q HN 0.539 nan 8.270 nan 0.000 0.418 113 G N 1.243 109.878 108.800 -0.275 0.000 2.476 113 G HA2 -0.307 3.631 3.960 -0.038 0.000 0.218 113 G HA3 -0.307 3.631 3.960 -0.038 0.000 0.218 113 G C 1.393 176.213 174.900 -0.133 0.000 1.164 113 G CA 0.956 45.955 45.100 -0.169 0.000 0.768 113 G HN 0.409 nan 8.290 nan 0.000 0.560 114 L N 0.230 121.367 121.223 -0.144 0.000 2.017 114 L HA -0.089 4.228 4.340 -0.038 0.000 0.208 114 L C 2.995 179.804 176.870 -0.102 0.000 1.073 114 L CA 1.156 55.934 54.840 -0.103 0.000 0.745 114 L CB -0.219 41.779 42.059 -0.101 0.000 0.894 114 L HN 0.134 nan 8.230 nan 0.000 0.432 115 V N 0.237 120.076 119.914 -0.126 0.000 2.343 115 V HA -0.314 3.784 4.120 -0.038 0.000 0.247 115 V C 2.052 178.092 176.094 -0.089 0.000 1.051 115 V CA 2.401 64.652 62.300 -0.082 0.000 1.036 115 V CB -0.908 30.906 31.823 -0.015 0.000 0.654 115 V HN 0.550 nan 8.190 nan 0.000 0.451 116 N N -0.260 118.390 118.700 -0.084 0.000 2.120 116 N HA -0.265 4.452 4.740 -0.038 0.000 0.188 116 N C 1.961 177.418 175.510 -0.088 0.000 1.024 116 N CA 1.234 54.234 53.050 -0.082 0.000 0.852 116 N CB -0.153 38.304 38.487 -0.051 0.000 1.003 116 N HN 0.527 nan 8.380 nan 0.000 0.424 117 Q N 0.728 120.481 119.800 -0.079 0.000 2.181 117 Q HA -0.082 4.236 4.340 -0.038 0.000 0.205 117 Q C 1.574 177.529 176.000 -0.074 0.000 0.980 117 Q CA 1.473 57.236 55.803 -0.066 0.000 0.862 117 Q CB -0.007 28.698 28.738 -0.056 0.000 0.905 117 Q HN 0.383 nan 8.270 nan 0.000 0.429 118 A N -0.866 121.902 122.820 -0.087 0.000 2.238 118 A HA 0.314 4.611 4.320 -0.038 0.000 0.208 118 A C 1.350 178.843 177.584 -0.151 0.000 1.177 118 A CA 0.707 52.686 52.037 -0.096 0.000 0.804 118 A CB -0.380 18.573 19.000 -0.078 0.000 0.823 118 A HN 0.592 nan 8.150 nan 0.000 0.482 119 G N -1.949 106.746 108.800 -0.176 0.000 2.136 119 G HA2 -0.027 3.911 3.960 -0.038 0.000 0.242 119 G HA3 -0.027 3.911 3.960 -0.038 0.000 0.242 119 G C 0.648 175.313 174.900 -0.393 0.000 0.989 119 G CA 0.411 45.353 45.100 -0.264 0.000 0.682 119 G HN 1.326 nan 8.290 nan 0.000 0.522 120 G N -1.384 107.216 108.800 -0.334 0.000 2.642 120 G HA2 0.678 4.615 3.960 -0.038 0.000 0.291 120 G HA3 0.678 4.615 3.960 -0.038 0.000 0.291 120 G C -0.700 173.881 174.900 -0.532 0.000 1.345 120 G CA -0.730 44.140 45.100 -0.384 0.000 1.043 120 G HN 0.395 nan 8.290 nan 0.000 0.528 121 H N -1.357 117.757 119.070 0.073 0.000 2.600 121 H HA 0.306 4.838 4.556 -0.040 0.000 0.357 121 H C -1.759 173.646 175.328 0.127 0.000 1.106 121 H CA -0.405 55.707 56.048 0.106 0.000 1.193 121 H CB 2.286 32.113 29.762 0.109 0.000 1.594 121 H HN 0.465 nan 8.280 nan 0.000 0.526 122 Y N 2.379 122.759 120.300 0.133 0.000 2.328 122 Y HA 0.409 4.939 4.550 -0.033 0.000 0.336 122 Y C -1.270 174.721 175.900 0.151 0.000 0.960 122 Y CA -0.591 57.551 58.100 0.069 0.000 1.134 122 Y CB 0.951 39.425 38.460 0.023 0.000 1.166 122 Y HN 0.318 nan 8.280 nan 0.000 0.464 123 V N 7.105 126.752 119.914 -0.445 0.000 2.448 123 V HA 0.366 4.463 4.120 -0.038 0.000 0.295 123 V C -0.536 175.202 176.094 -0.594 0.000 1.025 123 V CA -1.186 60.956 62.300 -0.264 0.000 0.859 123 V CB 1.585 33.421 31.823 0.021 0.000 0.988 123 V HN 0.705 nan 8.190 nan 0.000 0.431 124 K N 3.021 123.211 120.400 -0.350 0.000 2.156 124 K HA 0.718 5.015 4.320 -0.038 0.000 0.271 124 K C 0.115 176.521 176.600 -0.323 0.000 0.995 124 K CA -0.197 55.888 56.287 -0.337 0.000 0.890 124 K CB 1.530 33.943 32.500 -0.144 0.000 1.073 124 K HN 0.887 nan 8.250 nan 0.000 0.454 128 V N 7.173 127.111 119.914 0.040 0.000 2.008 128 V HA 0.762 4.860 4.120 -0.038 0.000 0.262 128 V C 0.631 176.677 176.094 -0.080 0.000 1.580 128 V CA 0.642 62.923 62.300 -0.031 0.000 1.515 128 V CB -0.853 30.904 31.823 -0.109 0.000 1.474 128 V HN 0.716 nan 8.190 nan 0.000 0.504 129 A N 1.718 124.474 122.820 -0.106 0.000 2.608 129 A HA 0.784 5.082 4.320 -0.038 0.000 0.292 129 A C -1.438 176.034 177.584 -0.186 0.000 1.066 129 A CA -0.655 51.314 52.037 -0.114 0.000 0.676 129 A CB 1.046 20.046 19.000 -0.001 0.000 1.277 129 A HN 0.256 nan 8.150 nan 0.000 0.413 130 Y N 0.553 120.884 120.300 0.052 0.000 2.300 130 Y HA 0.378 4.906 4.550 -0.037 0.000 0.328 130 Y C -1.372 174.553 175.900 0.042 0.000 1.270 130 Y CA -1.272 56.863 58.100 0.057 0.000 1.352 130 Y CB 0.388 38.883 38.460 0.058 0.000 1.286 130 Y HN 0.496 nan 8.280 nan 0.000 0.536 131 P HA -0.242 nan 4.420 nan 0.000 0.217 131 P C 1.183 178.546 177.300 0.106 0.000 1.151 131 P CA 2.246 65.412 63.100 0.110 0.000 0.849 131 P CB 0.086 31.844 31.700 0.095 0.000 0.787 132 R N -0.853 119.723 120.500 0.127 0.000 2.200 132 R HA -0.067 4.251 4.340 -0.038 0.000 0.234 132 R C 0.995 177.369 176.300 0.123 0.000 1.127 132 R CA 1.490 57.653 56.100 0.105 0.000 0.989 132 R CB -0.974 29.379 30.300 0.089 0.000 0.869 132 R HN 0.190 nan 8.270 nan 0.000 0.459 133 N N 0.830 119.614 118.700 0.140 0.000 2.214 133 N HA 0.117 4.834 4.740 -0.038 0.000 0.214 133 N C -0.641 174.953 175.510 0.141 0.000 1.132 133 N CA -0.092 53.052 53.050 0.157 0.000 0.856 133 N CB 1.080 39.631 38.487 0.106 0.000 1.020 133 N HN -0.045 nan 8.380 nan 0.000 0.509 134 V N 0.468 120.438 119.914 0.093 0.000 2.599 134 V HA 0.225 4.322 4.120 -0.038 0.000 0.300 134 V C 1.526 177.660 176.094 0.067 0.000 1.034 134 V CA 1.058 63.392 62.300 0.057 0.000 1.115 134 V CB 0.603 32.436 31.823 0.016 0.000 0.934 134 V HN 0.605 nan 8.190 nan 0.000 0.485 135 G N 2.899 111.736 108.800 0.061 0.000 2.217 135 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.246 135 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.246 135 G C 0.383 175.312 174.900 0.047 0.000 0.990 135 G CA 0.237 45.361 45.100 0.041 0.000 0.627 135 G HN 0.851 nan 8.290 nan 0.000 0.522 136 H N 1.502 120.589 119.070 0.027 0.000 2.964 136 H HA 0.287 4.820 4.556 -0.038 0.000 0.328 136 H C 1.980 177.325 175.328 0.028 0.000 1.030 136 H CA 0.560 56.629 56.048 0.034 0.000 1.445 136 H CB 0.503 30.297 29.762 0.053 0.000 1.449 136 H HN 0.364 nan 8.280 nan 0.000 0.581 137 R N 2.603 123.117 120.500 0.024 0.000 2.117 137 R HA -0.157 4.160 4.340 -0.038 0.000 0.243 137 R C 1.548 177.989 176.300 0.234 0.000 1.143 137 R CA 1.998 58.138 56.100 0.067 0.000 0.968 137 R CB 0.165 30.467 30.300 0.003 0.000 0.863 137 R HN 0.732 nan 8.270 nan 0.000 0.444 138 E N -0.218 120.307 120.200 0.541 0.000 2.474 138 E HA 0.078 4.405 4.350 -0.038 0.000 0.194 138 E C -0.054 176.721 176.600 0.292 0.000 1.041 138 E CA -0.153 56.477 56.400 0.384 0.000 0.874 138 E CB 0.569 30.397 29.700 0.213 0.000 0.914 138 E HN 0.099 nan 8.360 nan 0.000 0.498 139 S N 0.577 116.422 115.700 0.242 0.000 2.579 139 S HA 0.120 4.567 4.470 -0.038 0.000 0.275 139 S C -0.130 174.582 174.600 0.187 0.000 1.345 139 S CA -0.057 58.253 58.200 0.182 0.000 1.031 139 S CB 0.517 63.804 63.200 0.145 0.000 0.892 139 S HN 0.210 nan 8.310 nan 0.000 0.529 140 H N 0.434 119.558 119.070 0.091 0.000 2.621 140 H HA 0.552 5.085 4.556 -0.039 0.000 0.360 140 H C -0.289 175.093 175.328 0.089 0.000 1.163 140 H CA -0.549 55.568 56.048 0.115 0.000 1.194 140 H CB 1.961 31.754 29.762 0.052 0.000 1.649 140 H HN 0.705 nan 8.280 nan 0.000 0.532 141 S N 2.020 117.853 115.700 0.221 0.000 2.632 141 S HA 0.658 5.105 4.470 -0.038 0.000 0.289 141 S C -0.656 173.990 174.600 0.077 0.000 1.115 141 S CA -0.869 57.408 58.200 0.129 0.000 0.889 141 S CB 1.848 65.149 63.200 0.169 0.000 1.116 141 S HN 0.457 nan 8.310 nan 0.000 0.486 142 I N 1.365 121.872 120.570 -0.106 0.000 2.509 142 I HA 0.504 4.651 4.170 -0.038 0.000 0.293 142 I C -0.969 174.874 176.117 -0.456 0.000 1.020 142 I CA -0.550 60.663 61.300 -0.145 0.000 1.088 142 I CB 1.988 39.957 38.000 -0.052 0.000 1.267 142 I HN 0.727 nan 8.210 nan 0.000 0.430 143 H N 2.117 121.030 119.070 -0.262 0.000 2.747 143 H HA 0.717 5.249 4.556 -0.040 0.000 0.371 143 H C -0.509 174.379 175.328 -0.733 0.000 1.161 143 H CA -0.415 55.414 56.048 -0.364 0.000 1.167 143 H CB 2.389 31.991 29.762 -0.267 0.000 1.732 143 H HN 0.498 nan 8.280 nan 0.000 0.544 144 T N 0.053 114.306 114.554 -0.502 0.000 2.681 144 T HA 0.575 4.903 4.350 -0.038 0.000 0.296 144 T C 0.321 175.018 174.700 -0.004 0.000 1.157 144 T CA 0.393 62.034 62.100 -0.764 0.000 1.025 144 T CB 1.101 69.566 68.868 -0.672 0.000 1.441 144 T HN 0.992 nan 8.240 nan 0.000 0.504 145 G N 1.481 110.500 108.800 0.364 0.000 3.035 145 G HA2 -0.088 3.850 3.960 -0.038 0.000 0.242 145 G HA3 -0.088 3.850 3.960 -0.038 0.000 0.242 145 G C -0.738 174.516 174.900 0.589 0.000 1.524 145 G CA 0.321 45.801 45.100 0.634 0.000 1.038 145 G HN 0.879 nan 8.290 nan 0.000 0.561 146 D N 1.216 121.899 120.400 0.472 0.000 2.396 146 D HA 0.418 5.036 4.640 -0.038 0.000 0.225 146 D C 1.473 177.850 176.300 0.129 0.000 1.121 146 D CA -0.355 53.823 54.000 0.296 0.000 0.853 146 D CB 1.215 42.170 40.800 0.259 0.000 1.043 146 D HN 0.482 nan 8.370 nan 0.000 0.500 147 R N 2.959 123.375 120.500 -0.141 0.000 2.081 147 R HA -0.157 4.161 4.340 -0.038 0.000 0.235 147 R C 1.209 177.331 176.300 -0.296 0.000 1.131 147 R CA 1.495 57.163 56.100 -0.720 0.000 0.960 147 R CB 0.343 30.249 30.300 -0.656 0.000 0.856 147 R HN 0.383 nan 8.270 nan 0.000 0.436 148 E N 0.133 120.236 120.200 -0.162 0.000 2.051 148 E HA -0.141 4.186 4.350 -0.038 0.000 0.192 148 E C 1.876 178.375 176.600 -0.169 0.000 0.991 148 E CA 1.519 57.828 56.400 -0.151 0.000 0.799 148 E CB -0.189 29.433 29.700 -0.131 0.000 0.748 148 E HN 0.445 nan 8.360 nan 0.000 0.449 149 A N 0.552 123.293 122.820 -0.131 0.000 1.933 149 A HA -0.171 4.126 4.320 -0.038 0.000 0.218 149 A C 2.073 179.656 177.584 -0.002 0.000 1.175 149 A CA 1.255 53.239 52.037 -0.087 0.000 0.628 149 A CB -0.802 18.217 19.000 0.031 0.000 0.814 149 A HN 0.373 nan 8.150 nan 0.000 0.444 150 F N 1.059 120.957 119.950 -0.087 0.000 2.095 150 F HA -0.178 4.328 4.527 -0.035 0.000 0.298 150 F C 2.166 177.883 175.800 -0.138 0.000 1.104 150 F CA 2.177 60.128 58.000 -0.082 0.000 1.232 150 F CB -0.123 38.860 39.000 -0.029 0.000 0.987 150 F HN 0.206 nan 8.300 nan 0.000 0.475 151 E N 0.446 120.439 120.200 -0.344 0.000 2.077 151 E HA -0.293 4.035 4.350 -0.038 0.000 0.193 151 E C 2.212 178.561 176.600 -0.419 0.000 0.989 151 E CA 1.409 57.557 56.400 -0.420 0.000 0.800 151 E CB -0.777 28.799 29.700 -0.206 0.000 0.746 151 E HN 0.669 nan 8.360 nan 0.000 0.452 152 Q N 0.092 119.653 119.800 -0.398 0.000 2.152 152 Q HA -0.186 4.131 4.340 -0.038 0.000 0.206 152 Q C 1.025 176.651 176.000 -0.624 0.000 0.985 152 Q CA 1.335 56.828 55.803 -0.518 0.000 0.863 152 Q CB 0.039 28.393 28.738 -0.639 0.000 0.904 152 Q HN 0.391 nan 8.270 nan 0.000 0.422 153 H N -1.066 117.835 119.070 -0.282 0.000 2.542 153 H HA 0.155 4.688 4.556 -0.039 0.000 0.283 153 H C 1.310 176.429 175.328 -0.348 0.000 1.059 153 H CA -0.048 55.849 56.048 -0.252 0.000 1.162 153 H CB 0.325 29.982 29.762 -0.175 0.000 1.539 153 H HN 0.283 nan 8.280 nan 0.000 0.543 154 R N 1.158 121.381 120.500 -0.462 0.000 2.081 154 R HA -0.099 4.218 4.340 -0.038 0.000 0.235 154 R C 2.053 178.199 176.300 -0.257 0.000 1.131 154 R CA 1.260 57.011 56.100 -0.583 0.000 0.960 154 R CB 0.075 29.947 30.300 -0.712 0.000 0.856 154 R HN 0.234 nan 8.270 nan 0.000 0.436 155 A N 1.311 124.022 122.820 -0.181 0.000 1.902 155 A HA -0.181 4.116 4.320 -0.038 0.000 0.217 155 A C 2.071 179.620 177.584 -0.058 0.000 1.181 155 A CA 1.329 53.306 52.037 -0.101 0.000 0.623 155 A CB -0.585 18.364 19.000 -0.085 0.000 0.818 155 A HN 0.405 nan 8.150 nan 0.000 0.443 156 L N -0.210 120.987 121.223 -0.043 0.000 2.017 156 L HA -0.101 4.216 4.340 -0.038 0.000 0.208 156 L C 2.237 179.114 176.870 0.013 0.000 1.073 156 L CA 1.804 56.642 54.840 -0.004 0.000 0.745 156 L CB -0.451 41.622 42.059 0.022 0.000 0.894 156 L HN 0.392 nan 8.230 nan 0.000 0.432 157 L N -0.767 120.459 121.223 0.004 0.000 2.201 157 L HA -0.157 4.160 4.340 -0.038 0.000 0.212 157 L C 2.380 179.311 176.870 0.100 0.000 1.105 157 L CA 1.047 55.933 54.840 0.076 0.000 0.775 157 L CB -0.619 41.450 42.059 0.017 0.000 0.913 157 L HN 0.367 nan 8.230 nan 0.000 0.440 158 E N 0.218 120.441 120.200 0.038 0.000 2.333 158 E HA -0.153 4.175 4.350 -0.038 0.000 0.198 158 E C 2.162 178.773 176.600 0.017 0.000 1.007 158 E CA 0.701 57.119 56.400 0.030 0.000 0.845 158 E CB -0.149 29.540 29.700 -0.018 0.000 0.766 158 E HN 0.552 nan 8.360 nan 0.000 0.507 159 G N 0.747 109.558 108.800 0.018 0.000 2.448 159 G HA2 -0.205 3.732 3.960 -0.038 0.000 0.219 159 G HA3 -0.205 3.732 3.960 -0.038 0.000 0.219 159 G C 1.455 176.369 174.900 0.024 0.000 1.127 159 G CA 0.348 45.456 45.100 0.013 0.000 0.766 159 G HN 0.138 nan 8.290 nan 0.000 0.552 160 L N -0.367 120.883 121.223 0.045 0.000 2.307 160 L HA 0.420 4.738 4.340 -0.038 0.000 0.211 160 L C 1.102 178.006 176.870 0.056 0.000 1.099 160 L CA 0.532 55.392 54.840 0.034 0.000 0.816 160 L CB 0.018 42.084 42.059 0.012 0.000 0.952 160 L HN 0.250 nan 8.230 nan 0.000 0.455 161 A N -0.891 121.979 122.820 0.083 0.000 2.480 161 A HA 0.532 4.829 4.320 -0.038 0.000 0.289 161 A C 0.658 178.271 177.584 0.050 0.000 1.044 161 A CA -0.014 52.077 52.037 0.090 0.000 0.761 161 A CB 0.866 19.940 19.000 0.124 0.000 1.289 161 A HN 0.143 nan 8.150 nan 0.000 0.401 162 G N 0.810 109.610 108.800 -0.000 0.000 2.485 162 G HA2 -0.053 3.884 3.960 -0.038 0.000 0.221 162 G HA3 -0.053 3.884 3.960 -0.038 0.000 0.221 162 G C 0.593 175.302 174.900 -0.319 0.000 1.115 162 G CA 0.969 45.978 45.100 -0.152 0.000 0.751 162 G HN 0.804 nan 8.290 nan 0.000 0.567 163 H N -0.875 118.088 119.070 -0.177 0.000 2.489 163 H HA 0.529 5.062 4.556 -0.039 0.000 0.343 163 H C -0.875 174.397 175.328 -0.094 0.000 1.086 163 H CA -0.226 55.658 56.048 -0.272 0.000 1.198 163 H CB 2.095 31.325 29.762 -0.887 0.000 1.490 163 H HN 0.040 nan 8.280 nan 0.000 0.504 164 T N 1.868 116.528 114.554 0.176 0.000 2.896 164 T HA 0.486 4.813 4.350 -0.038 0.000 0.297 164 T C -1.368 173.503 174.700 0.285 0.000 1.108 164 T CA -0.631 61.647 62.100 0.296 0.000 1.004 164 T CB 1.807 70.949 68.868 0.456 0.000 1.159 164 T HN 0.315 nan 8.240 nan 0.000 0.499 165 V N 4.029 124.083 119.914 0.234 0.000 2.808 165 V HA 0.742 4.839 4.120 -0.038 0.000 0.308 165 V C -1.599 174.468 176.094 -0.044 0.000 1.099 165 V CA -0.941 61.428 62.300 0.115 0.000 0.920 165 V CB 1.798 33.649 31.823 0.047 0.000 1.014 165 V HN 0.887 nan 8.190 nan 0.000 0.425 166 F N 6.780 126.550 119.950 -0.300 0.000 2.420 166 F HA 0.778 5.282 4.527 -0.040 0.000 0.342 166 F C -0.758 174.907 175.800 -0.226 0.000 1.113 166 F CA -0.337 57.386 58.000 -0.461 0.000 1.059 166 F CB 1.141 39.701 39.000 -0.733 0.000 1.128 166 F HN 0.432 nan 8.300 nan 0.000 0.475 167 L N 7.308 128.139 121.223 -0.653 0.000 2.354 167 L HA 0.566 4.883 4.340 -0.038 0.000 0.264 167 L C -2.274 174.254 176.870 -0.570 0.000 1.008 167 L CA -2.320 52.280 54.840 -0.400 0.000 0.819 167 L CB 2.426 44.301 42.059 -0.306 0.000 1.339 167 L HN 0.452 nan 8.230 nan 0.000 0.420 168 P HA -0.116 nan 4.420 nan 0.000 0.272 168 P C 0.433 177.712 177.300 -0.036 0.000 1.230 168 P CA -0.195 62.899 63.100 -0.009 0.000 0.788 168 P CB 0.834 32.598 31.700 0.107 0.000 0.949 169 W N 2.578 123.831 121.300 -0.079 0.000 2.280 169 W HA -0.261 4.399 4.660 0.001 0.000 0.332 169 W C 1.141 177.632 176.519 -0.048 0.000 1.300 169 W CA 2.405 59.713 57.345 -0.061 0.000 1.274 169 W CB -0.742 28.715 29.460 -0.004 0.000 1.141 169 W HN 0.410 nan 8.180 nan 0.000 0.474 170 D N -0.590 119.919 120.400 0.182 0.000 2.183 170 D HA -0.126 4.491 4.640 -0.038 0.000 0.203 170 D C 1.906 178.203 176.300 -0.005 0.000 0.969 170 D CA 1.244 55.307 54.000 0.106 0.000 0.842 170 D CB -0.356 40.538 40.800 0.156 0.000 0.957 170 D HN 0.450 nan 8.370 nan 0.000 0.484 171 E N 1.037 121.225 120.200 -0.021 0.000 2.072 171 E HA -0.085 4.242 4.350 -0.038 0.000 0.191 171 E C 2.169 178.730 176.600 -0.065 0.000 0.985 171 E CA 0.713 57.090 56.400 -0.037 0.000 0.801 171 E CB 0.030 29.697 29.700 -0.054 0.000 0.750 171 E HN 0.137 nan 8.360 nan 0.000 0.452 172 A N 1.443 124.157 122.820 -0.176 0.000 1.877 172 A HA -0.176 4.121 4.320 -0.038 0.000 0.216 172 A C 2.216 179.693 177.584 -0.178 0.000 1.186 172 A CA 1.147 53.054 52.037 -0.217 0.000 0.620 172 A CB -0.676 18.068 19.000 -0.427 0.000 0.822 172 A HN 0.118 nan 8.150 nan 0.000 0.443 173 L N -0.932 120.131 121.223 -0.266 0.000 2.056 173 L HA -0.168 4.149 4.340 -0.038 0.000 0.207 173 L C 3.113 179.929 176.870 -0.091 0.000 1.078 173 L CA 1.082 55.795 54.840 -0.211 0.000 0.749 173 L CB -0.685 41.239 42.059 -0.225 0.000 0.901 173 L HN 0.434 nan 8.230 nan 0.000 0.433 174 A N -0.008 122.787 122.820 -0.042 0.000 1.877 174 A HA -0.262 4.035 4.320 -0.038 0.000 0.216 174 A C 2.188 179.787 177.584 0.025 0.000 1.186 174 A CA 1.551 53.588 52.037 -0.001 0.000 0.620 174 A CB -0.841 18.173 19.000 0.023 0.000 0.822 174 A HN 0.385 nan 8.150 nan 0.000 0.443 175 F N 1.066 120.960 119.950 -0.095 0.000 2.134 175 F HA -0.045 4.457 4.527 -0.042 0.000 0.299 175 F C 2.477 178.236 175.800 -0.069 0.000 1.097 175 F CA 1.040 58.987 58.000 -0.089 0.000 1.264 175 F CB -0.507 38.429 39.000 -0.107 0.000 1.001 175 F HN 0.237 nan 8.300 nan 0.000 0.479 176 A N -0.665 122.069 122.820 -0.143 0.000 1.933 176 A HA -0.143 4.154 4.320 -0.038 0.000 0.218 176 A C 2.199 179.744 177.584 -0.066 0.000 1.175 176 A CA 2.145 54.100 52.037 -0.137 0.000 0.628 176 A CB -1.382 17.584 19.000 -0.056 0.000 0.814 176 A HN 0.432 nan 8.150 nan 0.000 0.444 177 T N -0.059 114.442 114.554 -0.089 0.000 2.674 177 T HA -0.141 4.186 4.350 -0.038 0.000 0.265 177 T C 2.030 176.685 174.700 -0.076 0.000 1.039 177 T CA 2.213 64.280 62.100 -0.055 0.000 1.150 177 T CB -0.720 68.120 68.868 -0.046 0.000 0.864 177 T HN 0.654 nan 8.240 nan 0.000 0.427 178 V N 0.536 120.364 119.914 -0.143 0.000 2.548 178 V HA 0.036 4.133 4.120 -0.038 0.000 0.249 178 V C 2.338 178.285 176.094 -0.244 0.000 1.055 178 V CA 1.146 63.350 62.300 -0.160 0.000 1.065 178 V CB -1.090 30.651 31.823 -0.136 0.000 0.681 178 V HN 0.332 nan 8.190 nan 0.000 0.462 179 L N 1.001 121.949 121.223 -0.458 0.000 2.017 179 L HA -0.114 4.203 4.340 -0.038 0.000 0.208 179 L C 2.505 179.091 176.870 -0.473 0.000 1.073 179 L CA 2.448 56.945 54.840 -0.572 0.000 0.745 179 L CB -0.902 40.592 42.059 -0.942 0.000 0.894 179 L HN 0.421 nan 8.230 nan 0.000 0.432 180 H N -0.737 118.119 119.070 -0.357 0.000 2.428 180 H HA 0.118 4.651 4.556 -0.038 0.000 0.296 180 H C 2.195 177.405 175.328 -0.196 0.000 1.062 180 H CA 1.131 56.940 56.048 -0.398 0.000 1.350 180 H CB -0.316 29.308 29.762 -0.230 0.000 1.403 180 H HN 0.509 nan 8.280 nan 0.000 0.533 181 A N 0.581 123.413 122.820 0.020 0.000 1.883 181 A HA -0.310 3.987 4.320 -0.038 0.000 0.217 181 A C 2.118 179.705 177.584 0.006 0.000 1.186 181 A CA 2.283 54.349 52.037 0.049 0.000 0.624 181 A CB -0.832 18.170 19.000 0.003 0.000 0.822 181 A HN 0.607 nan 8.150 nan 0.000 0.444 182 H N -0.050 118.928 119.070 -0.154 0.000 2.321 182 H HA 0.083 4.615 4.556 -0.039 0.000 0.300 182 H C 2.106 177.326 175.328 -0.179 0.000 1.087 182 H CA 2.036 57.985 56.048 -0.164 0.000 1.319 182 H CB -0.445 29.197 29.762 -0.200 0.000 1.379 182 H HN 0.358 nan 8.280 nan 0.000 0.501 183 A N -0.119 122.357 122.820 -0.574 0.000 1.873 183 A HA -0.065 4.232 4.320 -0.038 0.000 0.215 183 A C 2.128 179.451 177.584 -0.435 0.000 1.186 183 A CA 1.439 53.063 52.037 -0.688 0.000 0.616 183 A CB -0.965 17.579 19.000 -0.759 0.000 0.823 183 A HN 0.425 nan 8.150 nan 0.000 0.442 184 F N 0.102 119.952 119.950 -0.168 0.000 2.206 184 F HA 0.061 4.564 4.527 -0.040 0.000 0.298 184 F C 2.786 178.534 175.800 -0.088 0.000 1.090 184 F CA 0.347 58.304 58.000 -0.073 0.000 1.323 184 F CB -0.915 38.087 39.000 0.003 0.000 1.028 184 F HN 0.249 nan 8.300 nan 0.000 0.492 185 A N 0.326 123.195 122.820 0.082 0.000 1.902 185 A HA 0.123 4.420 4.320 -0.038 0.000 0.217 185 A C 1.884 179.443 177.584 -0.040 0.000 1.181 185 A CA 1.046 53.100 52.037 0.029 0.000 0.623 185 A CB -1.289 17.729 19.000 0.031 0.000 0.818 185 A HN 0.238 nan 8.150 nan 0.000 0.443 189 T N -0.854 113.668 114.554 -0.053 0.000 2.803 189 T HA -0.208 4.119 4.350 -0.038 0.000 0.269 189 T C 1.686 176.381 174.700 -0.009 0.000 1.052 189 T CA 2.236 64.334 62.100 -0.005 0.000 1.136 189 T CB -0.381 68.506 68.868 0.031 0.000 0.864 189 T HN 0.416 nan 8.240 nan 0.000 0.467 190 F N 1.516 121.335 119.950 -0.219 0.000 2.113 190 F HA 0.077 4.582 4.527 -0.038 0.000 0.297 190 F C 1.748 177.508 175.800 -0.066 0.000 1.103 190 F CA 0.831 58.717 58.000 -0.190 0.000 1.248 190 F CB -0.377 38.456 39.000 -0.279 0.000 0.999 190 F HN 0.071 nan 8.300 nan 0.000 0.475 191 F N 1.102 121.115 119.950 0.105 0.000 2.126 191 F HA -0.196 4.308 4.527 -0.039 0.000 0.299 191 F C 2.604 178.361 175.800 -0.072 0.000 1.096 191 F CA 1.563 59.569 58.000 0.008 0.000 1.255 191 F CB -1.580 37.469 39.000 0.081 0.000 0.997 191 F HN 0.157 nan 8.300 nan 0.000 0.479 192 E N 0.275 120.536 120.200 0.102 0.000 2.077 192 E HA -0.186 4.141 4.350 -0.038 0.000 0.193 192 E C 2.318 178.893 176.600 -0.042 0.000 0.989 192 E CA 1.152 57.562 56.400 0.018 0.000 0.800 192 E CB -0.175 29.511 29.700 -0.024 0.000 0.746 192 E HN 0.295 nan 8.360 nan 0.000 0.452 193 A N 0.427 123.177 122.820 -0.115 0.000 1.897 193 A HA -0.082 4.215 4.320 -0.038 0.000 0.215 193 A C 2.399 179.875 177.584 -0.181 0.000 1.181 193 A CA 1.168 53.107 52.037 -0.163 0.000 0.620 193 A CB -0.582 18.293 19.000 -0.209 0.000 0.821 193 A HN 0.217 nan 8.150 nan 0.000 0.443 194 V N 0.100 119.840 119.914 -0.290 0.000 2.287 194 V HA -0.214 3.883 4.120 -0.038 0.000 0.248 194 V C 2.825 178.877 176.094 -0.071 0.000 1.053 194 V CA 2.084 64.243 62.300 -0.235 0.000 1.027 194 V CB -1.438 30.186 31.823 -0.331 0.000 0.646 194 V HN 0.609 nan 8.190 nan 0.000 0.447 195 G N -0.589 108.197 108.800 -0.023 0.000 2.422 195 G HA2 -0.211 3.726 3.960 -0.038 0.000 0.218 195 G HA3 -0.211 3.726 3.960 -0.038 0.000 0.218 195 G C 1.752 176.678 174.900 0.043 0.000 1.146 195 G CA 1.034 46.150 45.100 0.026 0.000 0.769 195 G HN 0.623 nan 8.290 nan 0.000 0.547 196 A N 0.893 123.740 122.820 0.045 0.000 1.933 196 A HA 0.171 4.468 4.320 -0.038 0.000 0.218 196 A C 2.705 180.425 177.584 0.228 0.000 1.175 196 A CA 1.986 54.089 52.037 0.109 0.000 0.628 196 A CB -1.022 18.040 19.000 0.102 0.000 0.814 196 A HN 0.525 nan 8.150 nan 0.000 0.444 197 G N 0.035 108.917 108.800 0.137 0.000 2.440 197 G HA2 -0.357 3.580 3.960 -0.038 0.000 0.218 197 G HA3 -0.357 3.580 3.960 -0.038 0.000 0.218 197 G C 1.242 176.242 174.900 0.166 0.000 1.154 197 G CA 1.508 46.697 45.100 0.149 0.000 0.767 197 G HN 0.638 nan 8.290 nan 0.000 0.552 198 D N -0.004 120.448 120.400 0.087 0.000 2.133 198 D HA -0.124 4.493 4.640 -0.038 0.000 0.195 198 D C 2.502 178.829 176.300 0.045 0.000 0.997 198 D CA 0.897 54.931 54.000 0.056 0.000 0.840 198 D CB -0.111 40.707 40.800 0.030 0.000 0.947 198 D HN 0.235 nan 8.370 nan 0.000 0.452 199 R N -1.074 119.437 120.500 0.018 0.000 2.237 199 R HA -0.057 4.261 4.340 -0.038 0.000 0.219 199 R C 1.428 177.614 176.300 -0.189 0.000 1.080 199 R CA 0.522 56.564 56.100 -0.097 0.000 0.995 199 R CB -0.212 29.992 30.300 -0.160 0.000 0.875 199 R HN 0.357 nan 8.270 nan 0.000 0.462 200 F N -0.471 119.471 119.950 -0.013 0.000 2.789 200 F HA 0.161 4.665 4.527 -0.038 0.000 0.300 200 F C 1.576 177.369 175.800 -0.013 0.000 1.132 200 F CA 0.665 58.657 58.000 -0.014 0.000 1.404 200 F CB 0.655 39.641 39.000 -0.024 0.000 1.114 200 F HN 0.177 nan 8.300 nan 0.000 0.584 201 G N 0.918 109.791 108.800 0.122 0.000 2.132 201 G HA2 -0.272 3.665 3.960 -0.038 0.000 0.234 201 G HA3 -0.272 3.665 3.960 -0.038 0.000 0.234 201 G C 0.007 174.949 174.900 0.071 0.000 0.989 201 G CA -0.325 44.820 45.100 0.074 0.000 0.676 201 G HN 0.230 nan 8.290 nan 0.000 0.522 202 L N 1.926 123.202 121.223 0.088 0.000 2.255 202 L HA 0.389 4.706 4.340 -0.038 0.000 0.289 202 L C -1.796 175.094 176.870 0.034 0.000 1.046 202 L CA -2.127 52.743 54.840 0.049 0.000 0.816 202 L CB 1.005 43.084 42.059 0.034 0.000 1.197 202 L HN -0.062 nan 8.230 nan 0.000 0.427 203 P HA 0.048 nan 4.420 nan 0.000 0.271 203 P C 1.118 178.428 177.300 0.017 0.000 1.220 203 P CA -0.286 62.825 63.100 0.020 0.000 0.768 203 P CB 1.514 33.224 31.700 0.017 0.000 0.848 204 V N 2.915 122.838 119.914 0.016 0.000 2.317 204 V HA -0.303 3.795 4.120 -0.038 0.000 0.251 204 V C 2.485 178.595 176.094 0.028 0.000 1.065 204 V CA 2.982 65.291 62.300 0.015 0.000 1.049 204 V CB -1.572 30.260 31.823 0.015 0.000 0.651 204 V HN 0.717 nan 8.190 nan 0.000 0.450 205 S N -0.514 115.203 115.700 0.027 0.000 2.447 205 S HA -0.208 4.239 4.470 -0.038 0.000 0.233 205 S C 1.840 176.460 174.600 0.034 0.000 1.006 205 S CA 1.607 59.826 58.200 0.032 0.000 0.957 205 S CB -0.218 62.996 63.200 0.024 0.000 0.773 205 S HN 0.649 nan 8.310 nan 0.000 0.507 206 K N 0.542 120.958 120.400 0.028 0.000 2.370 206 K HA 0.209 4.506 4.320 -0.038 0.000 0.194 206 K C 1.587 178.205 176.600 0.030 0.000 1.070 206 K CA 0.698 57.002 56.287 0.028 0.000 0.998 206 K CB 0.070 32.581 32.500 0.019 0.000 0.911 206 K HN 0.317 nan 8.250 nan 0.000 0.533 207 T N 0.216 114.784 114.554 0.024 0.000 2.978 207 T HA 0.075 4.402 4.350 -0.038 0.000 0.262 207 T C 1.768 176.486 174.700 0.031 0.000 1.063 207 T CA 0.817 62.924 62.100 0.011 0.000 1.140 207 T CB 0.008 68.869 68.868 -0.012 0.000 0.886 207 T HN 0.277 nan 8.240 nan 0.000 0.470 208 A N 2.213 125.070 122.820 0.062 0.000 1.865 208 A HA -0.145 4.152 4.320 -0.038 0.000 0.217 208 A C 2.292 180.028 177.584 0.252 0.000 1.191 208 A CA 1.926 54.060 52.037 0.162 0.000 0.623 208 A CB -0.601 18.528 19.000 0.216 0.000 0.826 208 A HN 0.410 nan 8.150 nan 0.000 0.444 209 R N -1.024 119.570 120.500 0.157 0.000 2.081 209 R HA -0.101 4.216 4.340 -0.038 0.000 0.235 209 R C 2.021 178.388 176.300 0.112 0.000 1.131 209 R CA 1.563 57.741 56.100 0.129 0.000 0.960 209 R CB -0.417 29.932 30.300 0.080 0.000 0.856 209 R HN 0.402 nan 8.270 nan 0.000 0.436 210 L N 0.950 122.222 121.223 0.083 0.000 2.083 210 L HA -0.117 4.200 4.340 -0.038 0.000 0.209 210 L C 2.070 178.986 176.870 0.077 0.000 1.083 210 L CA 1.530 56.405 54.840 0.059 0.000 0.752 210 L CB -0.452 41.624 42.059 0.028 0.000 0.899 210 L HN 0.312 nan 8.230 nan 0.000 0.433 211 L N -1.681 119.604 121.223 0.103 0.000 2.017 211 L HA -0.218 4.099 4.340 -0.038 0.000 0.208 211 L C 2.424 179.436 176.870 0.237 0.000 1.073 211 L CA 1.305 56.218 54.840 0.121 0.000 0.745 211 L CB -0.285 41.799 42.059 0.041 0.000 0.894 211 L HN 0.361 nan 8.230 nan 0.000 0.432 212 L N -0.034 121.395 121.223 0.343 0.000 2.012 212 L HA -0.262 4.055 4.340 -0.038 0.000 0.210 212 L C 2.360 179.297 176.870 0.111 0.000 1.073 212 L CA 1.931 56.894 54.840 0.206 0.000 0.748 212 L CB -0.556 41.536 42.059 0.055 0.000 0.891 212 L HN 0.281 nan 8.230 nan 0.000 0.431 213 E N -1.453 118.805 120.200 0.096 0.000 2.150 213 E HA -0.155 4.173 4.350 -0.038 0.000 0.193 213 E C 1.799 178.449 176.600 0.083 0.000 0.985 213 E CA 1.551 57.995 56.400 0.073 0.000 0.814 213 E CB -0.145 29.588 29.700 0.055 0.000 0.752 213 E HN 0.549 nan 8.360 nan 0.000 0.466 214 T N 0.102 114.703 114.554 0.079 0.000 3.043 214 T HA -0.061 4.266 4.350 -0.038 0.000 0.263 214 T C 2.022 176.774 174.700 0.087 0.000 1.094 214 T CA 1.141 63.279 62.100 0.062 0.000 1.127 214 T CB 0.069 68.950 68.868 0.022 0.000 0.905 214 T HN 0.177 nan 8.240 nan 0.000 0.490 215 S N 0.740 116.511 115.700 0.119 0.000 2.502 215 S HA 0.191 4.638 4.470 -0.038 0.000 0.215 215 S C 1.854 176.579 174.600 0.208 0.000 1.009 215 S CA -0.420 57.881 58.200 0.170 0.000 0.908 215 S CB -0.035 63.265 63.200 0.166 0.000 0.801 215 S HN 0.284 nan 8.310 nan 0.000 0.505 216 R N 0.573 121.170 120.500 0.162 0.000 2.097 216 R HA -0.156 4.161 4.340 -0.038 0.000 0.236 216 R C 2.076 178.477 176.300 0.167 0.000 1.135 216 R CA 2.048 58.227 56.100 0.132 0.000 0.934 216 R CB -0.673 29.693 30.300 0.110 0.000 0.846 216 R HN 0.494 nan 8.270 nan 0.000 0.431 217 F N 0.625 120.630 119.950 0.092 0.000 2.102 217 F HA -0.208 4.297 4.527 -0.038 0.000 0.298 217 F C 1.995 177.870 175.800 0.125 0.000 1.105 217 F CA 1.557 59.610 58.000 0.088 0.000 1.239 217 F CB -0.739 38.311 39.000 0.083 0.000 0.991 217 F HN 0.096 nan 8.300 nan 0.000 0.474 218 F N 0.496 120.407 119.950 -0.065 0.000 2.065 218 F HA -0.234 4.270 4.527 -0.038 0.000 0.298 218 F C 2.139 177.840 175.800 -0.165 0.000 1.112 218 F CA 2.219 60.134 58.000 -0.142 0.000 1.212 218 F CB -0.926 38.087 39.000 0.021 0.000 0.975 218 F HN -0.142 nan 8.300 nan 0.000 0.476 219 V N 0.535 120.419 119.914 -0.050 0.000 2.295 219 V HA -0.290 3.807 4.120 -0.038 0.000 0.246 219 V C 2.751 178.724 176.094 -0.203 0.000 1.049 219 V CA 1.833 64.051 62.300 -0.137 0.000 1.024 219 V CB -1.617 30.222 31.823 0.026 0.000 0.648 219 V HN 0.509 nan 8.190 nan 0.000 0.447 220 A N -0.190 122.527 122.820 -0.172 0.000 1.902 220 A HA -0.298 3.999 4.320 -0.038 0.000 0.217 220 A C 2.231 179.658 177.584 -0.263 0.000 1.181 220 A CA 1.968 53.906 52.037 -0.167 0.000 0.623 220 A CB -0.687 18.257 19.000 -0.093 0.000 0.818 220 A HN 0.625 nan 8.150 nan 0.000 0.443 221 D N 0.036 120.157 120.400 -0.465 0.000 2.144 221 D HA -0.066 4.551 4.640 -0.038 0.000 0.200 221 D C 2.062 178.144 176.300 -0.364 0.000 0.978 221 D CA 1.295 54.998 54.000 -0.495 0.000 0.833 221 D CB -0.079 40.187 40.800 -0.890 0.000 0.961 221 D HN 0.325 nan 8.370 nan 0.000 0.470 222 A N 1.091 123.657 122.820 -0.423 0.000 1.902 222 A HA -0.094 4.203 4.320 -0.038 0.000 0.217 222 A C 2.597 180.042 177.584 -0.231 0.000 1.181 222 A CA 0.879 52.702 52.037 -0.356 0.000 0.623 222 A CB -0.760 17.946 19.000 -0.489 0.000 0.818 222 A HN 0.328 nan 8.150 nan 0.000 0.443 223 L N -0.998 120.102 121.223 -0.205 0.000 2.046 223 L HA -0.184 4.133 4.340 -0.038 0.000 0.208 223 L C 2.662 179.447 176.870 -0.142 0.000 1.077 223 L CA 1.721 56.468 54.840 -0.156 0.000 0.747 223 L CB -0.535 41.444 42.059 -0.133 0.000 0.896 223 L HN 0.438 nan 8.230 nan 0.000 0.432 224 E N 0.737 120.850 120.200 -0.144 0.000 2.077 224 E HA -0.278 4.049 4.350 -0.038 0.000 0.193 224 E C 1.961 178.492 176.600 -0.115 0.000 0.989 224 E CA 1.550 57.880 56.400 -0.117 0.000 0.800 224 E CB 0.034 29.668 29.700 -0.109 0.000 0.746 224 E HN 0.363 nan 8.360 nan 0.000 0.452 225 E N -0.121 119.999 120.200 -0.132 0.000 2.106 225 E HA -0.075 4.252 4.350 -0.038 0.000 0.192 225 E C 1.825 178.351 176.600 -0.123 0.000 0.984 225 E CA 1.442 57.770 56.400 -0.121 0.000 0.806 225 E CB -0.514 29.112 29.700 -0.123 0.000 0.750 225 E HN 0.286 nan 8.360 nan 0.000 0.458 226 A N 0.193 122.938 122.820 -0.125 0.000 1.902 226 A HA -0.144 4.153 4.320 -0.038 0.000 0.217 226 A C 2.489 180.007 177.584 -0.111 0.000 1.181 226 A CA 1.648 53.618 52.037 -0.112 0.000 0.623 226 A CB -0.835 18.105 19.000 -0.100 0.000 0.818 226 A HN 0.210 nan 8.150 nan 0.000 0.443 227 V N 0.168 120.017 119.914 -0.108 0.000 2.332 227 V HA -0.277 3.820 4.120 -0.038 0.000 0.248 227 V C 2.676 178.708 176.094 -0.104 0.000 1.055 227 V CA 2.336 64.578 62.300 -0.096 0.000 1.038 227 V CB -0.807 30.963 31.823 -0.088 0.000 0.651 227 V HN 0.683 nan 8.190 nan 0.000 0.450 228 R N -0.014 120.421 120.500 -0.109 0.000 2.081 228 R HA -0.169 4.149 4.340 -0.038 0.000 0.235 228 R C 2.527 178.734 176.300 -0.155 0.000 1.131 228 R CA 1.710 57.744 56.100 -0.110 0.000 0.960 228 R CB -0.165 30.078 30.300 -0.095 0.000 0.856 228 R HN 0.437 nan 8.270 nan 0.000 0.436 229 R N 0.113 120.491 120.500 -0.203 0.000 2.075 229 R HA -0.046 4.271 4.340 -0.038 0.000 0.232 229 R C 2.422 178.458 176.300 -0.441 0.000 1.126 229 R CA 1.279 57.171 56.100 -0.346 0.000 0.963 229 R CB -0.266 29.802 30.300 -0.386 0.000 0.858 229 R HN 0.251 nan 8.270 nan 0.000 0.435 230 L N 0.558 121.625 121.223 -0.261 0.000 2.083 230 L HA -0.171 4.146 4.340 -0.038 0.000 0.209 230 L C 2.157 178.971 176.870 -0.094 0.000 1.083 230 L CA 1.406 56.169 54.840 -0.129 0.000 0.752 230 L CB -0.337 41.709 42.059 -0.021 0.000 0.899 230 L HN 0.238 nan 8.230 nan 0.000 0.433 231 E N -0.413 119.725 120.200 -0.103 0.000 2.072 231 E HA -0.188 4.139 4.350 -0.038 0.000 0.191 231 E C 2.031 178.582 176.600 -0.081 0.000 0.985 231 E CA 1.832 58.188 56.400 -0.074 0.000 0.801 231 E CB -0.039 29.620 29.700 -0.068 0.000 0.750 231 E HN 0.556 nan 8.360 nan 0.000 0.452 232 T N -1.992 112.487 114.554 -0.125 0.000 3.100 232 T HA -0.017 4.310 4.350 -0.038 0.000 0.253 232 T C 0.733 175.351 174.700 -0.136 0.000 1.118 232 T CA -0.057 61.973 62.100 -0.117 0.000 1.058 232 T CB 0.344 69.138 68.868 -0.124 0.000 0.953 232 T HN -0.061 nan 8.240 nan 0.000 0.515 233 Q N 1.013 120.688 119.800 -0.207 0.000 2.475 233 Q HA -0.159 4.158 4.340 -0.038 0.000 0.280 233 Q C -0.753 175.060 176.000 -0.312 0.000 1.234 233 Q CA 1.081 56.771 55.803 -0.188 0.000 0.873 233 Q CB -1.965 26.818 28.738 0.076 0.000 1.256 233 Q HN 0.775 nan 8.270 nan 0.000 0.475 234 D N -0.615 119.466 120.400 -0.532 0.000 2.412 234 D HA 0.344 4.961 4.640 -0.038 0.000 0.224 234 D C -0.203 175.787 176.300 -0.517 0.000 1.093 234 D CA -0.459 53.333 54.000 -0.347 0.000 0.850 234 D CB -0.021 40.648 40.800 -0.218 0.000 1.046 234 D HN 0.053 nan 8.370 nan 0.000 0.507 235 F N 2.077 122.024 119.950 -0.005 0.000 2.708 235 F HA 0.285 4.789 4.527 -0.039 0.000 0.300 235 F C 0.930 176.732 175.800 0.004 0.000 1.118 235 F CA -0.638 57.359 58.000 -0.005 0.000 1.307 235 F CB 0.172 39.176 39.000 0.006 0.000 0.986 235 F HN -0.016 nan 8.300 nan 0.000 0.522 236 K N 0.342 120.800 120.400 0.097 0.000 2.448 236 K HA 0.184 4.481 4.320 -0.038 0.000 0.278 236 K C 1.347 177.986 176.600 0.065 0.000 1.009 236 K CA 0.184 56.514 56.287 0.072 0.000 0.995 236 K CB 0.533 33.053 32.500 0.034 0.000 0.917 236 K HN 0.313 nan 8.250 nan 0.000 0.481 237 G N 2.840 111.680 108.800 0.066 0.000 3.374 237 G HA2 -0.122 3.815 3.960 -0.038 0.000 0.252 237 G HA3 -0.122 3.815 3.960 -0.038 0.000 0.252 237 G C 0.771 175.700 174.900 0.048 0.000 1.326 237 G CA -0.184 44.952 45.100 0.060 0.000 1.133 237 G HN 0.873 nan 8.290 nan 0.000 0.528 238 D N -0.130 120.293 120.400 0.038 0.000 2.117 238 D HA -0.213 4.404 4.640 -0.038 0.000 0.197 238 D C 1.826 178.150 176.300 0.039 0.000 0.987 238 D CA 1.185 55.205 54.000 0.032 0.000 0.829 238 D CB 0.052 40.865 40.800 0.022 0.000 0.961 238 D HN 0.512 nan 8.370 nan 0.000 0.460 239 Q N 0.233 120.059 119.800 0.043 0.000 2.442 239 Q HA 0.244 4.561 4.340 -0.038 0.000 0.228 239 Q C 0.161 176.219 176.000 0.097 0.000 0.902 239 Q CA 0.448 56.285 55.803 0.057 0.000 0.933 239 Q CB 0.675 29.439 28.738 0.043 0.000 1.071 239 Q HN 0.236 nan 8.270 nan 0.000 0.562 240 A N 1.164 124.053 122.820 0.115 0.000 3.030 240 A HA 0.437 4.734 4.320 -0.038 0.000 0.335 240 A C -1.078 176.616 177.584 0.182 0.000 1.089 240 A CA -0.609 51.565 52.037 0.228 0.000 0.807 240 A CB 0.276 19.401 19.000 0.210 0.000 1.099 240 A HN 0.193 nan 8.150 nan 0.000 0.474 241 R N 0.629 121.235 120.500 0.177 0.000 2.570 241 R HA 0.116 4.433 4.340 -0.038 0.000 0.277 241 R C 1.198 177.584 176.300 0.144 0.000 1.039 241 R CA -0.215 55.958 56.100 0.122 0.000 1.065 241 R CB 0.674 31.026 30.300 0.085 0.000 0.964 241 R HN 0.746 nan 8.270 nan 0.000 0.428 242 L N 2.866 124.108 121.223 0.031 0.000 2.046 242 L HA -0.251 4.066 4.340 -0.038 0.000 0.208 242 L C 1.679 178.533 176.870 -0.026 0.000 1.077 242 L CA 2.078 56.895 54.840 -0.039 0.000 0.747 242 L CB -0.219 41.815 42.059 -0.041 0.000 0.896 242 L HN 0.765 nan 8.230 nan 0.000 0.432 243 D N -1.054 119.344 120.400 -0.003 0.000 2.144 243 D HA -0.182 4.435 4.640 -0.038 0.000 0.200 243 D C 2.033 178.319 176.300 -0.023 0.000 0.978 243 D CA 1.570 55.556 54.000 -0.022 0.000 0.833 243 D CB -0.917 39.876 40.800 -0.012 0.000 0.961 243 D HN 0.262 nan 8.370 nan 0.000 0.470 244 V N 0.708 120.629 119.914 0.012 0.000 2.332 244 V HA -0.290 3.808 4.120 -0.038 0.000 0.248 244 V C 2.352 178.402 176.094 -0.073 0.000 1.055 244 V CA 2.127 64.425 62.300 -0.004 0.000 1.038 244 V CB -0.883 30.948 31.823 0.015 0.000 0.651 244 V HN 0.243 nan 8.190 nan 0.000 0.450 245 H N 0.281 119.236 119.070 -0.192 0.000 2.353 245 H HA -0.017 4.516 4.556 -0.038 0.000 0.300 245 H C 2.275 177.154 175.328 -0.749 0.000 1.090 245 H CA 1.662 57.429 56.048 -0.468 0.000 1.327 245 H CB -0.584 28.812 29.762 -0.610 0.000 1.383 245 H HN 0.426 nan 8.280 nan 0.000 0.508 246 A N 0.855 123.444 122.820 -0.384 0.000 1.917 246 A HA -0.245 4.052 4.320 -0.038 0.000 0.219 246 A C 1.865 179.386 177.584 -0.106 0.000 1.182 246 A CA 2.145 54.018 52.037 -0.274 0.000 0.633 246 A CB -0.430 18.482 19.000 -0.147 0.000 0.819 246 A HN 0.354 nan 8.150 nan 0.000 0.448 247 D N -0.097 120.266 120.400 -0.062 0.000 2.084 247 D HA -0.044 4.573 4.640 -0.038 0.000 0.194 247 D C 2.350 178.730 176.300 0.133 0.000 0.990 247 D CA 1.682 55.684 54.000 0.003 0.000 0.826 247 D CB -0.643 40.184 40.800 0.045 0.000 0.971 247 D HN 0.395 nan 8.370 nan 0.000 0.453 248 A N 0.789 123.722 122.820 0.189 0.000 1.892 248 A HA -0.217 4.081 4.320 -0.038 0.000 0.218 248 A C 2.091 179.969 177.584 0.490 0.000 1.188 248 A CA 1.314 53.545 52.037 0.323 0.000 0.631 248 A CB -0.985 18.154 19.000 0.232 0.000 0.822 248 A HN 0.127 nan 8.150 nan 0.000 0.447 249 F N 0.018 120.083 119.950 0.193 0.000 2.102 249 F HA -0.082 4.422 4.527 -0.039 0.000 0.298 249 F C 2.903 178.846 175.800 0.238 0.000 1.105 249 F CA 0.330 58.496 58.000 0.277 0.000 1.239 249 F CB -1.420 37.654 39.000 0.122 0.000 0.991 249 F HN 0.290 nan 8.300 nan 0.000 0.474 250 A N -0.558 122.423 122.820 0.267 0.000 1.940 250 A HA -0.218 4.080 4.320 -0.038 0.000 0.219 250 A C 2.148 179.773 177.584 0.068 0.000 1.176 250 A CA 1.772 53.861 52.037 0.087 0.000 0.631 250 A CB -1.029 17.934 19.000 -0.061 0.000 0.814 250 A HN 0.413 nan 8.150 nan 0.000 0.446 251 H N -0.442 118.714 119.070 0.144 0.000 2.326 251 H HA -0.033 4.500 4.556 -0.038 0.000 0.301 251 H C 2.161 177.553 175.328 0.106 0.000 1.081 251 H CA 1.725 57.834 56.048 0.101 0.000 1.334 251 H CB -0.287 29.524 29.762 0.082 0.000 1.385 251 H HN 0.505 nan 8.280 nan 0.000 0.504 252 I N 0.637 121.369 120.570 0.270 0.000 2.179 252 I HA -0.248 3.899 4.170 -0.038 0.000 0.242 252 I C 2.775 178.973 176.117 0.134 0.000 1.088 252 I CA 1.109 62.483 61.300 0.123 0.000 1.357 252 I CB -0.291 37.711 38.000 0.002 0.000 1.051 252 I HN 0.145 nan 8.210 nan 0.000 0.409 253 A N -0.401 122.588 122.820 0.281 0.000 2.019 253 A HA -0.243 4.054 4.320 -0.038 0.000 0.219 253 A C 2.323 179.964 177.584 0.096 0.000 1.164 253 A CA 1.460 53.654 52.037 0.261 0.000 0.644 253 A CB -0.511 18.633 19.000 0.240 0.000 0.805 253 A HN 0.483 nan 8.150 nan 0.000 0.449 254 Q N -0.112 119.733 119.800 0.076 0.000 2.096 254 Q HA -0.090 4.227 4.340 -0.038 0.000 0.197 254 Q C 2.188 178.282 176.000 0.156 0.000 0.964 254 Q CA 1.617 57.459 55.803 0.065 0.000 0.838 254 Q CB -0.080 28.693 28.738 0.058 0.000 0.906 254 Q HN 0.636 nan 8.270 nan 0.000 0.444 255 S N 1.216 117.019 115.700 0.172 0.000 2.382 255 S HA -0.099 4.348 4.470 -0.038 0.000 0.228 255 S C 2.050 176.822 174.600 0.286 0.000 1.027 255 S CA 0.835 59.163 58.200 0.212 0.000 0.991 255 S CB -0.206 63.105 63.200 0.185 0.000 0.823 255 S HN 0.318 nan 8.310 nan 0.000 0.469 256 L N 0.704 122.091 121.223 0.272 0.000 2.027 256 L HA -0.122 4.195 4.340 -0.038 0.000 0.206 256 L C 2.582 179.583 176.870 0.218 0.000 1.074 256 L CA 1.388 56.389 54.840 0.269 0.000 0.745 256 L CB -0.773 41.422 42.059 0.228 0.000 0.898 256 L HN 0.440 nan 8.230 nan 0.000 0.433 257 H N -0.362 118.764 119.070 0.093 0.000 2.319 257 H HA -0.161 4.372 4.556 -0.038 0.000 0.299 257 H C 2.305 177.657 175.328 0.039 0.000 1.092 257 H CA 1.143 57.234 56.048 0.072 0.000 1.302 257 H CB 0.118 29.931 29.762 0.084 0.000 1.373 257 H HN 0.390 nan 8.280 nan 0.000 0.497 258 A N 0.900 123.822 122.820 0.170 0.000 1.986 258 A HA -0.247 4.050 4.320 -0.038 0.000 0.220 258 A C 2.245 179.830 177.584 0.001 0.000 1.171 258 A CA 1.857 53.944 52.037 0.084 0.000 0.640 258 A CB -0.420 18.635 19.000 0.093 0.000 0.811 258 A HN 0.312 nan 8.150 nan 0.000 0.451 259 Q N -1.265 118.496 119.800 -0.064 0.000 2.435 259 Q HA 0.218 4.536 4.340 -0.038 0.000 0.207 259 Q C 1.131 177.010 176.000 -0.202 0.000 0.956 259 Q CA 1.155 56.800 55.803 -0.263 0.000 0.917 259 Q CB -0.318 27.958 28.738 -0.771 0.000 0.997 259 Q HN 1.051 nan 8.270 nan 0.000 0.497 260 G N -0.332 108.407 108.800 -0.101 0.000 2.143 260 G HA2 -0.245 3.692 3.960 -0.038 0.000 0.249 260 G HA3 -0.245 3.692 3.960 -0.038 0.000 0.249 260 G C 0.067 174.928 174.900 -0.064 0.000 0.981 260 G CA 0.260 45.314 45.100 -0.077 0.000 0.665 260 G HN 0.761 nan 8.290 nan 0.000 0.528 261 V N -2.497 117.377 119.914 -0.065 0.000 2.686 261 V HA 0.725 4.822 4.120 -0.038 0.000 0.295 261 V C 0.504 176.645 176.094 0.078 0.000 1.055 261 V CA -1.030 61.274 62.300 0.005 0.000 1.050 261 V CB 1.352 33.178 31.823 0.004 0.000 0.984 261 V HN 0.694 nan 8.190 nan 0.000 0.482 262 W N 5.944 127.206 121.300 -0.064 0.000 2.332 262 W HA 0.657 5.294 4.660 -0.038 0.000 0.306 262 W C 0.389 176.913 176.519 0.008 0.000 1.149 262 W CA -0.194 57.122 57.345 -0.049 0.000 1.271 262 W CB 0.935 30.375 29.460 -0.033 0.000 1.243 262 W HN 0.935 nan 8.180 nan 0.000 0.459 263 T N 5.343 119.757 114.554 -0.233 0.000 3.410 263 T HA 0.236 4.563 4.350 -0.038 0.000 0.328 263 T C -1.727 172.792 174.700 -0.302 0.000 1.567 263 T CA -1.487 60.466 62.100 -0.244 0.000 1.626 263 T CB 1.177 70.058 68.868 0.022 0.000 0.939 263 T HN 0.301 nan 8.240 nan 0.000 0.656 264 P HA -0.067 nan 4.420 nan 0.000 0.218 264 P C 1.597 178.786 177.300 -0.186 0.000 1.149 264 P CA 0.487 63.345 63.100 -0.403 0.000 0.817 264 P CB 0.133 31.490 31.700 -0.571 0.000 0.785 265 V N -0.493 119.311 119.914 -0.182 0.000 2.270 265 V HA -0.206 3.891 4.120 -0.038 0.000 0.245 265 V C 2.479 178.572 176.094 -0.002 0.000 1.043 265 V CA 1.647 63.908 62.300 -0.064 0.000 1.014 265 V CB -1.575 30.223 31.823 -0.041 0.000 0.645 265 V HN -0.067 nan 8.190 nan 0.000 0.447 266 F N 1.477 121.371 119.950 -0.093 0.000 2.171 266 F HA -0.186 4.319 4.527 -0.038 0.000 0.300 266 F C 2.153 177.947 175.800 -0.010 0.000 1.090 266 F CA 1.780 59.745 58.000 -0.058 0.000 1.293 266 F CB -0.359 38.607 39.000 -0.057 0.000 1.013 266 F HN 0.220 nan 8.300 nan 0.000 0.486 267 D N 0.133 120.555 120.400 0.037 0.000 2.149 267 D HA -0.176 4.441 4.640 -0.038 0.000 0.198 267 D C 2.359 178.620 176.300 -0.066 0.000 0.990 267 D CA 1.458 55.467 54.000 0.015 0.000 0.839 267 D CB -0.610 40.244 40.800 0.091 0.000 0.948 267 D HN 0.365 nan 8.370 nan 0.000 0.460 268 A N 0.419 123.202 122.820 -0.062 0.000 1.897 268 A HA -0.092 4.205 4.320 -0.038 0.000 0.215 268 A C 2.517 180.061 177.584 -0.066 0.000 1.181 268 A CA 0.924 52.939 52.037 -0.037 0.000 0.620 268 A CB -0.654 18.339 19.000 -0.011 0.000 0.821 268 A HN 0.133 nan 8.150 nan 0.000 0.443 269 V N -0.673 119.149 119.914 -0.154 0.000 2.332 269 V HA -0.340 3.757 4.120 -0.038 0.000 0.248 269 V C 2.664 178.660 176.094 -0.163 0.000 1.055 269 V CA 2.106 64.297 62.300 -0.181 0.000 1.038 269 V CB -1.089 30.513 31.823 -0.368 0.000 0.651 269 V HN 0.716 nan 8.190 nan 0.000 0.450 270 C N -0.750 118.366 119.300 -0.308 0.000 2.429 270 C HA -0.218 4.219 4.460 -0.038 0.000 0.277 270 C C 2.828 177.795 174.990 -0.038 0.000 1.262 270 C CA 1.549 60.493 59.018 -0.123 0.000 1.733 270 C CB -1.017 26.634 27.740 -0.149 0.000 2.010 270 C HN 0.675 nan 8.230 nan 0.000 0.483 271 Q N 0.559 120.331 119.800 -0.047 0.000 2.077 271 Q HA -0.211 4.106 4.340 -0.038 0.000 0.206 271 Q C 2.179 178.160 176.000 -0.031 0.000 0.989 271 Q CA 2.378 58.166 55.803 -0.025 0.000 0.853 271 Q CB -0.123 28.608 28.738 -0.010 0.000 0.907 271 Q HN 0.529 nan 8.270 nan 0.000 0.418 272 V N 0.048 119.950 119.914 -0.020 0.000 2.287 272 V HA -0.261 3.836 4.120 -0.038 0.000 0.248 272 V C 2.313 178.365 176.094 -0.071 0.000 1.053 272 V CA 1.735 64.007 62.300 -0.046 0.000 1.027 272 V CB -0.413 31.445 31.823 0.057 0.000 0.646 272 V HN 0.297 nan 8.190 nan 0.000 0.447 273 V N -0.831 119.075 119.914 -0.013 0.000 2.488 273 V HA -0.171 3.926 4.120 -0.038 0.000 0.246 273 V C 2.524 178.580 176.094 -0.063 0.000 1.046 273 V CA 1.334 63.610 62.300 -0.041 0.000 1.053 273 V CB -0.623 31.181 31.823 -0.031 0.000 0.679 273 V HN 0.498 nan 8.190 nan 0.000 0.458 274 Q N 0.208 119.981 119.800 -0.045 0.000 2.061 274 Q HA -0.242 4.075 4.340 -0.038 0.000 0.204 274 Q C 2.393 178.364 176.000 -0.049 0.000 0.984 274 Q CA 1.784 57.559 55.803 -0.046 0.000 0.846 274 Q CB -0.450 28.267 28.738 -0.034 0.000 0.902 274 Q HN 0.547 nan 8.270 nan 0.000 0.421 275 R N 0.206 120.672 120.500 -0.057 0.000 2.081 275 R HA -0.118 4.199 4.340 -0.038 0.000 0.235 275 R C 2.204 178.470 176.300 -0.056 0.000 1.131 275 R CA 1.239 57.300 56.100 -0.064 0.000 0.960 275 R CB -0.204 30.044 30.300 -0.086 0.000 0.856 275 R HN 0.246 nan 8.270 nan 0.000 0.436 276 A N 0.765 123.545 122.820 -0.067 0.000 1.908 276 A HA -0.187 4.110 4.320 -0.038 0.000 0.218 276 A C 2.344 179.974 177.584 0.077 0.000 1.181 276 A CA 1.904 53.952 52.037 0.019 0.000 0.627 276 A CB -0.791 18.164 19.000 -0.075 0.000 0.818 276 A HN 0.541 nan 8.150 nan 0.000 0.445 277 A N -0.109 122.711 122.820 -0.000 0.000 1.883 277 A HA 0.304 4.601 4.320 -0.038 0.000 0.217 277 A C 1.794 179.356 177.584 -0.036 0.000 1.186 277 A CA 1.577 53.604 52.037 -0.016 0.000 0.624 277 A CB -1.166 17.811 19.000 -0.039 0.000 0.822 277 A HN 1.177 nan 8.150 nan 0.000 0.444 281 Y N 1.849 122.093 120.300 -0.094 0.000 2.529 281 Y HA 0.237 4.764 4.550 -0.038 0.000 0.290 281 Y C 2.505 178.358 175.900 -0.078 0.000 1.177 281 Y CA 0.438 58.477 58.100 -0.102 0.000 1.305 281 Y CB 0.026 38.404 38.460 -0.137 0.000 1.047 281 Y HN 0.200 nan 8.280 nan 0.000 0.522 282 G N 0.735 109.554 108.800 0.030 0.000 2.469 282 G HA2 -0.308 3.629 3.960 -0.038 0.000 0.220 282 G HA3 -0.308 3.629 3.960 -0.038 0.000 0.220 282 G C 1.264 176.177 174.900 0.022 0.000 1.136 282 G CA 1.455 46.562 45.100 0.012 0.000 0.759 282 G HN 0.496 nan 8.290 nan 0.000 0.562 283 D N -0.220 120.193 120.400 0.021 0.000 2.340 283 D HA 0.039 4.656 4.640 -0.038 0.000 0.220 283 D C 1.092 177.424 176.300 0.054 0.000 1.039 283 D CA 0.046 54.063 54.000 0.029 0.000 0.866 283 D CB -0.179 40.630 40.800 0.015 0.000 0.913 283 D HN 0.378 nan 8.370 nan 0.000 0.523 284 Q N 0.336 120.182 119.800 0.077 0.000 2.199 284 Q HA 0.146 4.463 4.340 -0.038 0.000 0.232 284 Q C 0.023 176.080 176.000 0.093 0.000 0.969 284 Q CA -0.831 55.040 55.803 0.112 0.000 0.925 284 Q CB 1.212 30.043 28.738 0.154 0.000 1.198 284 Q HN 0.149 nan 8.270 nan 0.000 0.494 285 D N 0.521 120.998 120.400 0.128 0.000 2.449 285 D HA -0.105 4.512 4.640 -0.038 0.000 0.236 285 D C 0.879 177.197 176.300 0.028 0.000 1.149 285 D CA -0.019 54.028 54.000 0.078 0.000 0.878 285 D CB 0.858 41.711 40.800 0.088 0.000 1.198 285 D HN 0.448 nan 8.370 nan 0.000 0.446 286 I N 4.261 124.767 120.570 -0.105 0.000 2.315 286 I HA -0.260 3.887 4.170 -0.038 0.000 0.251 286 I C 2.153 178.214 176.117 -0.094 0.000 1.125 286 I CA 1.737 62.902 61.300 -0.225 0.000 1.392 286 I CB -0.473 37.186 38.000 -0.568 0.000 1.065 286 I HN 0.530 nan 8.210 nan 0.000 0.424 287 A N 0.234 123.051 122.820 -0.004 0.000 2.125 287 A HA -0.007 4.290 4.320 -0.038 0.000 0.219 287 A C 2.397 180.070 177.584 0.148 0.000 1.156 287 A CA 1.327 53.413 52.037 0.081 0.000 0.671 287 A CB -1.081 17.975 19.000 0.093 0.000 0.794 287 A HN 0.532 nan 8.150 nan 0.000 0.459 288 A N -0.944 121.914 122.820 0.064 0.000 2.172 288 A HA 0.005 4.302 4.320 -0.038 0.000 0.216 288 A C 2.092 179.385 177.584 -0.484 0.000 1.154 288 A CA 1.805 53.620 52.037 -0.369 0.000 0.701 288 A CB -1.034 17.738 19.000 -0.380 0.000 0.789 288 A HN 0.415 nan 8.150 nan 0.000 0.465 289 T N 0.350 114.758 114.554 -0.244 0.000 2.685 289 T HA -0.193 4.134 4.350 -0.038 0.000 0.268 289 T C 1.979 176.613 174.700 -0.111 0.000 1.034 289 T CA 2.109 64.092 62.100 -0.195 0.000 1.149 289 T CB -0.649 68.197 68.868 -0.037 0.000 0.860 289 T HN 0.607 nan 8.240 nan 0.000 0.449 290 T N 1.900 116.443 114.554 -0.019 0.000 2.653 290 T HA -0.178 4.149 4.350 -0.038 0.000 0.268 290 T C 1.959 176.662 174.700 0.005 0.000 1.035 290 T CA 1.535 63.683 62.100 0.080 0.000 1.154 290 T CB -0.305 68.589 68.868 0.043 0.000 0.862 290 T HN 0.466 nan 8.240 nan 0.000 0.441 291 K N 1.313 121.536 120.400 -0.295 0.000 2.280 291 K HA -0.040 4.257 4.320 -0.038 0.000 0.202 291 K C 2.620 179.019 176.600 -0.335 0.000 1.047 291 K CA 1.241 57.311 56.287 -0.362 0.000 0.942 291 K CB -0.154 31.978 32.500 -0.613 0.000 0.739 291 K HN 0.454 nan 8.250 nan 0.000 0.457 292 S N 0.122 115.526 115.700 -0.493 0.000 2.474 292 S HA -0.091 4.356 4.470 -0.038 0.000 0.235 292 S C 1.546 175.924 174.600 -0.369 0.000 0.997 292 S CA 0.660 58.627 58.200 -0.388 0.000 0.949 292 S CB -0.410 62.508 63.200 -0.471 0.000 0.766 292 S HN 0.214 nan 8.310 nan 0.000 0.517 293 F N 2.272 122.163 119.950 -0.098 0.000 2.780 293 F HA 0.465 4.970 4.527 -0.038 0.000 0.299 293 F C 1.629 177.407 175.800 -0.036 0.000 1.146 293 F CA -0.065 57.903 58.000 -0.054 0.000 1.428 293 F CB -0.437 38.530 39.000 -0.055 0.000 1.115 293 F HN 0.241 nan 8.300 nan 0.000 0.583 294 A N 0.818 123.691 122.820 0.089 0.000 2.445 294 A HA 0.151 4.448 4.320 -0.038 0.000 0.242 294 A C 1.674 179.288 177.584 0.049 0.000 1.075 294 A CA -0.334 51.740 52.037 0.061 0.000 0.777 294 A CB 0.237 19.255 19.000 0.030 0.000 1.013 294 A HN 0.426 nan 8.150 nan 0.000 0.493 295 R N 0.923 121.449 120.500 0.044 0.000 2.070 295 R HA -0.125 4.192 4.340 -0.038 0.000 0.232 295 R C 0.724 177.039 176.300 0.025 0.000 1.138 295 R CA 1.841 57.961 56.100 0.033 0.000 0.936 295 R CB -0.381 29.937 30.300 0.030 0.000 0.839 295 R HN 0.920 nan 8.270 nan 0.000 0.429 296 E N 0.000 120.214 120.200 0.024 0.000 2.725 296 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 296 E CA 0.000 56.411 56.400 0.019 0.000 0.976 296 E CB 0.000 29.711 29.700 0.019 0.000 0.812 296 E HN 0.000 nan 8.360 nan 0.000 0.440