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 1xcb_1_G DATA FIRST_RESID 4 DATA SEQUENCE PEAAISRLIT YLRILEELEA QGVHRTSSEQ LGELAQVTAF QVRKDLSYFX DATA SEQUENCE XXXXXXXGYT VPVLKRELRH ILGLNRKWGL CIVGXGRLGS ALADYPGFGE DATA SEQUENCE SFELRGFFDV DPEKVGRPVR GGVIEHVDLL PQRVPGRIEI ALLTVPREAA DATA SEQUENCE QKAADLLVAA GIKGILNFAP VVLEVPKEVA VENVDFLAGL TRLSFAILNP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.288 177.300 -0.019 0.000 1.155 4 P CA 0.000 63.089 63.100 -0.019 0.000 0.800 4 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 5 E N 0.138 120.318 120.200 -0.034 0.000 2.311 5 E HA 0.612 4.962 4.350 0.000 0.000 0.281 5 E C -0.466 176.092 176.600 -0.070 0.000 0.905 5 E CA -0.314 56.058 56.400 -0.046 0.000 0.778 5 E CB 1.982 31.651 29.700 -0.052 0.000 1.240 5 E HN 0.026 nan 8.360 nan 0.000 0.410 6 A N 2.295 125.072 122.820 -0.071 0.000 2.235 6 A HA 0.172 4.492 4.320 0.000 0.000 0.208 6 A C 1.862 179.374 177.584 -0.120 0.000 1.172 6 A CA 1.106 53.091 52.037 -0.087 0.000 0.786 6 A CB -0.318 18.639 19.000 -0.072 0.000 0.804 6 A HN 0.655 nan 8.150 nan 0.000 0.479 7 A N 0.563 123.305 122.820 -0.130 0.000 1.883 7 A HA -0.137 4.183 4.320 0.000 0.000 0.217 7 A C 1.845 179.299 177.584 -0.217 0.000 1.186 7 A CA 1.799 53.727 52.037 -0.182 0.000 0.624 7 A CB -0.522 18.330 19.000 -0.247 0.000 0.822 7 A HN 0.428 nan 8.150 nan 0.000 0.444 8 I N 0.837 121.306 120.570 -0.169 0.000 2.194 8 I HA -0.262 3.908 4.170 0.000 0.000 0.246 8 I C 2.709 178.711 176.117 -0.192 0.000 1.093 8 I CA 1.985 63.191 61.300 -0.156 0.000 1.355 8 I CB -0.607 37.330 38.000 -0.105 0.000 1.046 8 I HN 0.276 nan 8.210 nan 0.000 0.413 9 S N 0.196 115.791 115.700 -0.174 0.000 2.370 9 S HA -0.210 4.260 4.470 0.000 0.000 0.226 9 S C 2.083 176.531 174.600 -0.253 0.000 1.033 9 S CA 1.264 59.361 58.200 -0.171 0.000 1.011 9 S CB -0.444 62.677 63.200 -0.132 0.000 0.852 9 S HN 0.426 nan 8.310 nan 0.000 0.457 10 R N 0.311 120.604 120.500 -0.345 0.000 2.075 10 R HA 0.056 4.396 4.340 0.000 0.000 0.232 10 R C 2.017 177.625 176.300 -1.154 0.000 1.126 10 R CA 0.820 56.533 56.100 -0.644 0.000 0.963 10 R CB -0.553 29.417 30.300 -0.549 0.000 0.858 10 R HN 0.253 nan 8.270 nan 0.000 0.435 11 L N 0.744 121.510 121.223 -0.762 0.000 2.187 11 L HA -0.148 4.192 4.340 0.000 0.000 0.213 11 L C 2.077 178.748 176.870 -0.333 0.000 1.100 11 L CA 1.582 56.099 54.840 -0.538 0.000 0.765 11 L CB -0.319 41.571 42.059 -0.282 0.000 0.904 11 L HN 0.179 nan 8.230 nan 0.000 0.437 12 I N -2.036 118.368 120.570 -0.276 0.000 2.584 12 I HA -0.180 3.990 4.170 0.000 0.000 0.255 12 I C 2.129 178.176 176.117 -0.118 0.000 1.145 12 I CA 0.823 62.035 61.300 -0.146 0.000 1.462 12 I CB -0.529 37.404 38.000 -0.112 0.000 1.102 12 I HN 0.182 nan 8.210 nan 0.000 0.433 13 T N 0.378 114.818 114.554 -0.189 0.000 2.701 13 T HA -0.186 4.164 4.350 0.000 0.000 0.263 13 T C 1.822 176.565 174.700 0.072 0.000 1.040 13 T CA 1.522 63.579 62.100 -0.072 0.000 1.147 13 T CB -0.610 68.206 68.868 -0.086 0.000 0.865 13 T HN 0.328 nan 8.240 nan 0.000 0.426 14 Y N 0.645 120.932 120.300 -0.021 0.000 2.241 14 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 14 Y C 2.421 178.309 175.900 -0.020 0.000 1.166 14 Y CA -0.050 58.037 58.100 -0.021 0.000 1.203 14 Y CB -0.310 38.123 38.460 -0.045 0.000 0.977 14 Y HN 0.119 nan 8.280 nan 0.000 0.529 15 L N 0.391 121.670 121.223 0.092 0.000 2.156 15 L HA -0.115 4.225 4.340 0.000 0.000 0.208 15 L C 2.244 179.144 176.870 0.049 0.000 1.095 15 L CA 1.288 56.157 54.840 0.048 0.000 0.770 15 L CB -0.368 41.694 42.059 0.005 0.000 0.914 15 L HN -0.042 nan 8.230 nan 0.000 0.439 16 R N 0.351 120.880 120.500 0.048 0.000 2.062 16 R HA -0.048 4.292 4.340 0.000 0.000 0.231 16 R C 2.302 178.636 176.300 0.057 0.000 1.136 16 R CA 2.109 58.236 56.100 0.046 0.000 0.948 16 R CB -1.290 29.032 30.300 0.037 0.000 0.845 16 R HN 0.648 nan 8.270 nan 0.000 0.430 17 I N -1.341 119.274 120.570 0.074 0.000 2.252 17 I HA -0.178 3.992 4.170 0.000 0.000 0.245 17 I C 2.119 178.277 176.117 0.068 0.000 1.102 17 I CA 1.448 62.791 61.300 0.071 0.000 1.385 17 I CB -0.611 37.438 38.000 0.083 0.000 1.064 17 I HN -0.041 nan 8.210 nan 0.000 0.414 18 L N 1.049 122.317 121.223 0.075 0.000 2.127 18 L HA -0.187 4.153 4.340 0.000 0.000 0.211 18 L C 2.731 179.636 176.870 0.059 0.000 1.089 18 L CA 1.585 56.466 54.840 0.069 0.000 0.757 18 L CB -0.589 41.508 42.059 0.063 0.000 0.899 18 L HN 0.354 nan 8.230 nan 0.000 0.434 19 E N -0.319 119.913 120.200 0.053 0.000 2.106 19 E HA -0.199 4.151 4.350 0.000 0.000 0.192 19 E C 2.002 178.630 176.600 0.046 0.000 0.984 19 E CA 1.003 57.430 56.400 0.046 0.000 0.806 19 E CB 0.046 29.771 29.700 0.042 0.000 0.750 19 E HN 0.585 nan 8.360 nan 0.000 0.458 20 E N 0.456 120.685 120.200 0.047 0.000 2.112 20 E HA -0.089 4.261 4.350 0.000 0.000 0.190 20 E C 1.985 178.613 176.600 0.047 0.000 0.979 20 E CA 0.413 56.839 56.400 0.043 0.000 0.814 20 E CB 0.128 29.853 29.700 0.042 0.000 0.762 20 E HN 0.147 nan 8.360 nan 0.000 0.460 21 L N 1.268 122.523 121.223 0.055 0.000 2.275 21 L HA -0.090 4.250 4.340 0.000 0.000 0.215 21 L C 2.280 179.195 176.870 0.075 0.000 1.119 21 L CA 1.370 56.247 54.840 0.061 0.000 0.790 21 L CB -0.672 41.429 42.059 0.071 0.000 0.919 21 L HN 0.223 nan 8.230 nan 0.000 0.443 22 E N 0.377 120.621 120.200 0.072 0.000 2.276 22 E HA -0.002 4.348 4.350 0.000 0.000 0.193 22 E C 1.379 178.016 176.600 0.063 0.000 0.983 22 E CA 0.565 57.012 56.400 0.080 0.000 0.861 22 E CB 0.493 30.232 29.700 0.064 0.000 0.817 22 E HN 0.259 nan 8.360 nan 0.000 0.485 23 A N 1.116 123.966 122.820 0.050 0.000 2.416 23 A HA 0.084 4.404 4.320 0.000 0.000 0.252 23 A C 0.918 178.523 177.584 0.036 0.000 1.353 23 A CA 0.080 52.141 52.037 0.040 0.000 0.996 23 A CB -0.188 18.833 19.000 0.035 0.000 0.961 23 A HN 0.239 nan 8.150 nan 0.000 0.523 24 Q N -2.491 117.333 119.800 0.040 0.000 1.921 24 Q HA 0.204 4.544 4.340 0.000 0.000 0.192 24 Q C 1.048 177.065 176.000 0.027 0.000 0.755 24 Q CA 0.343 56.163 55.803 0.030 0.000 0.904 24 Q CB 0.800 29.553 28.738 0.025 0.000 1.222 24 Q HN 0.964 nan 8.270 nan 0.000 0.417 25 G N 1.430 110.257 108.800 0.045 0.000 2.284 25 G HA2 -0.325 3.635 3.960 0.000 0.000 0.247 25 G HA3 -0.325 3.635 3.960 0.000 0.000 0.247 25 G C 0.563 175.460 174.900 -0.006 0.000 1.012 25 G CA 0.368 45.495 45.100 0.044 0.000 0.618 25 G HN 0.551 nan 8.290 nan 0.000 0.521 26 V N 1.317 121.228 119.914 -0.005 0.000 1.959 26 V HA 0.551 4.671 4.120 0.000 0.000 0.242 26 V C 0.829 176.928 176.094 0.007 0.000 1.613 26 V CA 0.098 62.375 62.300 -0.038 0.000 1.566 26 V CB -1.852 29.966 31.823 -0.009 0.000 1.547 26 V HN 0.887 nan 8.190 nan 0.000 0.503 27 H N 1.520 120.604 119.070 0.024 0.000 2.497 27 H HA 0.758 5.314 4.556 0.000 0.000 0.331 27 H C 0.445 175.793 175.328 0.033 0.000 1.457 27 H CA -0.903 55.164 56.048 0.032 0.000 1.459 27 H CB 0.298 30.078 29.762 0.030 0.000 1.728 27 H HN 0.459 nan 8.280 nan 0.000 0.691 28 R N -0.757 120.014 120.500 0.453 0.000 1.709 28 R HA -0.140 4.200 4.340 0.000 0.000 0.388 28 R C -0.816 175.569 176.300 0.142 0.000 1.255 28 R CA 1.043 57.319 56.100 0.292 0.000 1.080 28 R CB -1.857 28.623 30.300 0.301 0.000 3.200 28 R HN 1.354 nan 8.270 nan 0.000 0.488 29 T N 0.196 114.828 114.554 0.131 0.000 2.541 29 T HA 0.882 5.232 4.350 0.000 0.000 0.222 29 T C 0.019 174.738 174.700 0.032 0.000 0.819 29 T CA 0.123 62.278 62.100 0.090 0.000 1.203 29 T CB 1.219 70.160 68.868 0.123 0.000 1.640 29 T HN 1.304 nan 8.240 nan 0.000 0.507 30 S N -0.519 115.212 115.700 0.052 0.000 2.588 30 S HA 0.435 4.905 4.470 0.000 0.000 0.269 30 S C 0.574 175.217 174.600 0.071 0.000 1.157 30 S CA -0.171 58.003 58.200 -0.043 0.000 0.824 30 S CB 1.048 64.217 63.200 -0.052 0.000 1.126 30 S HN 1.215 nan 8.310 nan 0.000 0.464 31 S N -0.163 115.556 115.700 0.031 0.000 2.584 31 S HA -0.013 4.457 4.470 0.000 0.000 0.240 31 S C 0.599 175.225 174.600 0.043 0.000 0.975 31 S CA 1.042 59.317 58.200 0.126 0.000 0.949 31 S CB -0.710 62.553 63.200 0.106 0.000 0.761 31 S HN 0.749 nan 8.310 nan 0.000 0.536 32 E N 1.478 121.694 120.200 0.026 0.000 2.329 32 E HA 0.076 4.426 4.350 0.000 0.000 0.189 32 E C 1.902 178.511 176.600 0.016 0.000 0.997 32 E CA 0.213 56.623 56.400 0.017 0.000 1.062 32 E CB -0.824 28.884 29.700 0.013 0.000 1.260 32 E HN 0.405 nan 8.360 nan 0.000 0.490 33 Q N 0.765 120.578 119.800 0.021 0.000 2.268 33 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 33 Q C 1.962 177.977 176.000 0.026 0.000 0.995 33 Q CA 1.448 57.267 55.803 0.025 0.000 0.901 33 Q CB -0.126 28.630 28.738 0.030 0.000 0.921 33 Q HN 0.216 nan 8.270 nan 0.000 0.421 34 L N -0.110 121.124 121.223 0.019 0.000 1.973 34 L HA -0.020 4.320 4.340 0.000 0.000 0.208 34 L C 2.363 179.210 176.870 -0.038 0.000 1.073 34 L CA 2.389 57.221 54.840 -0.015 0.000 0.746 34 L CB -1.134 40.883 42.059 -0.071 0.000 0.891 34 L HN 0.323 nan 8.230 nan 0.000 0.433 35 G N -1.464 107.293 108.800 -0.072 0.000 2.469 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 35 G C 1.437 176.349 174.900 0.021 0.000 1.136 35 G CA 1.013 46.091 45.100 -0.038 0.000 0.759 35 G HN 0.518 nan 8.290 nan 0.000 0.562 36 E N -0.148 120.065 120.200 0.022 0.000 2.031 36 E HA -0.026 4.324 4.350 0.000 0.000 0.193 36 E C 2.478 179.102 176.600 0.041 0.000 0.994 36 E CA 0.701 57.120 56.400 0.032 0.000 0.800 36 E CB -0.218 29.499 29.700 0.028 0.000 0.752 36 E HN 0.385 nan 8.360 nan 0.000 0.447 37 L N 0.041 121.289 121.223 0.042 0.000 2.465 37 L HA -0.012 4.328 4.340 0.000 0.000 0.224 37 L C 2.025 178.937 176.870 0.071 0.000 1.145 37 L CA 0.273 55.144 54.840 0.052 0.000 0.834 37 L CB -0.023 42.066 42.059 0.051 0.000 0.944 37 L HN 0.117 nan 8.230 nan 0.000 0.451 38 A N -1.147 121.723 122.820 0.083 0.000 2.267 38 A HA 0.049 4.369 4.320 0.000 0.000 0.213 38 A C 1.031 178.683 177.584 0.114 0.000 1.192 38 A CA -0.096 52.025 52.037 0.139 0.000 0.851 38 A CB 0.098 19.234 19.000 0.228 0.000 0.881 38 A HN 0.478 nan 8.150 nan 0.000 0.494 39 Q N -1.218 118.630 119.800 0.079 0.000 2.493 39 Q HA -0.140 4.200 4.340 0.000 0.000 0.278 39 Q C -0.321 175.723 176.000 0.072 0.000 1.216 39 Q CA 0.532 56.374 55.803 0.065 0.000 0.875 39 Q CB -2.738 26.034 28.738 0.057 0.000 1.262 39 Q HN 1.181 nan 8.270 nan 0.000 0.468 40 V N -4.754 115.207 119.914 0.079 0.000 3.147 40 V HA 0.800 4.920 4.120 0.000 0.000 0.306 40 V C 0.630 176.765 176.094 0.067 0.000 1.209 40 V CA -0.527 61.824 62.300 0.085 0.000 1.023 40 V CB 1.835 33.738 31.823 0.133 0.000 1.059 40 V HN 0.337 nan 8.190 nan 0.000 0.435 41 T N 0.042 114.646 114.554 0.083 0.000 2.724 41 T HA 0.434 4.784 4.350 0.000 0.000 0.324 41 T C 1.170 175.919 174.700 0.081 0.000 1.071 41 T CA 0.562 62.719 62.100 0.096 0.000 1.061 41 T CB 0.924 69.885 68.868 0.154 0.000 0.990 41 T HN 1.996 nan 8.240 nan 0.000 0.543 42 A N 0.502 123.381 122.820 0.099 0.000 2.251 42 A HA 0.276 4.596 4.320 0.000 0.000 0.209 42 A C 1.575 179.248 177.584 0.148 0.000 1.187 42 A CA 0.007 52.093 52.037 0.082 0.000 0.823 42 A CB -0.838 18.206 19.000 0.073 0.000 0.846 42 A HN 0.852 nan 8.150 nan 0.000 0.486 43 F N 0.649 120.617 119.950 0.029 0.000 2.262 43 F HA 0.017 4.544 4.527 0.000 0.000 0.292 43 F C 2.188 178.026 175.800 0.063 0.000 1.081 43 F CA 1.407 59.433 58.000 0.043 0.000 1.355 43 F CB -0.402 38.621 39.000 0.038 0.000 1.069 43 F HN 0.303 nan 8.300 nan 0.000 0.506 44 Q N 0.230 119.968 119.800 -0.104 0.000 1.967 44 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 44 Q C 2.283 178.229 176.000 -0.089 0.000 0.985 44 Q CA 2.244 57.949 55.803 -0.162 0.000 0.839 44 Q CB -0.963 27.790 28.738 0.025 0.000 0.906 44 Q HN 0.297 nan 8.270 nan 0.000 0.423 45 V N 1.581 121.451 119.914 -0.073 0.000 2.226 45 V HA -0.369 3.751 4.120 0.000 0.000 0.254 45 V C 2.242 178.291 176.094 -0.075 0.000 1.065 45 V CA 2.485 64.648 62.300 -0.229 0.000 1.039 45 V CB -0.737 30.886 31.823 -0.333 0.000 0.653 45 V HN 0.367 nan 8.190 nan 0.000 0.450 46 R N -0.251 120.244 120.500 -0.009 0.000 2.189 46 R HA -0.145 4.195 4.340 0.000 0.000 0.223 46 R C 2.343 178.660 176.300 0.027 0.000 1.092 46 R CA 1.305 57.446 56.100 0.069 0.000 0.989 46 R CB -0.301 30.076 30.300 0.129 0.000 0.876 46 R HN 0.556 nan 8.270 nan 0.000 0.457 47 K N 0.788 121.123 120.400 -0.108 0.000 2.167 47 K HA -0.092 4.228 4.320 0.000 0.000 0.203 47 K C 0.915 177.598 176.600 0.138 0.000 1.052 47 K CA 1.245 57.450 56.287 -0.135 0.000 0.956 47 K CB 0.290 32.468 32.500 -0.537 0.000 0.735 47 K HN 0.002 nan 8.250 nan 0.000 0.451 48 D N 0.723 121.201 120.400 0.130 0.000 2.194 48 D HA -0.090 4.550 4.640 0.000 0.000 0.204 48 D C 1.688 178.146 176.300 0.263 0.000 0.964 48 D CA 0.696 54.771 54.000 0.124 0.000 0.846 48 D CB 0.139 41.024 40.800 0.142 0.000 0.962 48 D HN 0.141 nan 8.370 nan 0.000 0.490 49 L N 0.984 122.364 121.223 0.260 0.000 2.240 49 L HA -0.029 4.311 4.340 0.000 0.000 0.211 49 L C 1.553 178.592 176.870 0.281 0.000 1.106 49 L CA 0.704 55.719 54.840 0.291 0.000 0.793 49 L CB -0.871 41.261 42.059 0.121 0.000 0.927 49 L HN -0.079 nan 8.230 nan 0.000 0.446 50 S N -1.605 114.226 115.700 0.219 0.000 3.544 50 S HA 0.043 4.513 4.470 0.000 0.000 0.227 50 S C 0.497 175.065 174.600 -0.055 0.000 1.387 50 S CA -0.055 58.193 58.200 0.079 0.000 1.182 50 S CB -0.731 62.477 63.200 0.012 0.000 1.243 50 S HN 0.376 nan 8.310 nan 0.000 0.467 51 Y N -0.424 119.677 120.300 -0.331 0.000 2.491 51 Y HA 0.420 4.970 4.550 0.000 0.000 0.276 51 Y C -0.067 175.247 175.900 -0.977 0.000 1.041 51 Y CA -0.886 56.732 58.100 -0.804 0.000 1.191 51 Y CB 0.689 38.327 38.460 -1.370 0.000 1.365 51 Y HN 0.485 nan 8.280 nan 0.000 0.566 62 Y N -0.294 120.024 120.300 0.029 0.000 2.457 62 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 62 Y C 0.599 176.522 175.900 0.040 0.000 0.994 62 Y CA -1.274 56.844 58.100 0.030 0.000 1.031 62 Y CB 1.977 40.452 38.460 0.025 0.000 1.246 62 Y HN 0.408 nan 8.280 nan 0.000 0.449 63 T N 3.127 117.780 114.554 0.165 0.000 2.800 63 T HA 0.020 4.370 4.350 0.000 0.000 0.266 63 T C 1.567 176.297 174.700 0.050 0.000 0.939 63 T CA 0.145 62.291 62.100 0.077 0.000 1.199 63 T CB -0.206 68.639 68.868 -0.038 0.000 0.899 63 T HN 0.680 nan 8.240 nan 0.000 0.555 64 V N 6.802 126.781 119.914 0.108 0.000 2.251 64 V HA -0.278 3.842 4.120 0.000 0.000 0.259 64 V C -0.193 175.914 176.094 0.021 0.000 1.078 64 V CA 2.113 64.466 62.300 0.090 0.000 1.072 64 V CB -1.592 30.316 31.823 0.141 0.000 0.681 64 V HN 0.663 nan 8.190 nan 0.000 0.454 65 P HA -0.134 nan 4.420 nan 0.000 0.217 65 P C 1.753 179.028 177.300 -0.042 0.000 1.151 65 P CA 1.588 64.654 63.100 -0.057 0.000 0.849 65 P CB -0.071 31.549 31.700 -0.133 0.000 0.787 66 V N -0.822 119.068 119.914 -0.041 0.000 2.273 66 V HA -0.156 3.964 4.120 0.000 0.000 0.242 66 V C 2.326 178.412 176.094 -0.013 0.000 1.035 66 V CA 1.255 63.541 62.300 -0.023 0.000 1.013 66 V CB -1.416 30.401 31.823 -0.010 0.000 0.652 66 V HN 0.013 nan 8.190 nan 0.000 0.452 67 L N 1.463 122.686 121.223 0.001 0.000 2.197 67 L HA -0.236 4.104 4.340 0.000 0.000 0.215 67 L C 2.480 179.329 176.870 -0.034 0.000 1.095 67 L CA 2.277 57.095 54.840 -0.036 0.000 0.764 67 L CB -0.828 41.191 42.059 -0.067 0.000 0.897 67 L HN 0.556 nan 8.230 nan 0.000 0.436 68 K N -1.407 118.987 120.400 -0.011 0.000 2.103 68 K HA -0.115 4.205 4.320 0.000 0.000 0.204 68 K C 2.100 178.693 176.600 -0.012 0.000 1.052 68 K CA 1.061 57.346 56.287 -0.004 0.000 0.945 68 K CB -0.379 32.127 32.500 0.010 0.000 0.722 68 K HN 0.291 nan 8.250 nan 0.000 0.443 69 R N 1.288 121.777 120.500 -0.017 0.000 2.062 69 R HA -0.029 4.311 4.340 0.000 0.000 0.226 69 R C 2.243 178.533 176.300 -0.016 0.000 1.125 69 R CA 1.622 57.710 56.100 -0.020 0.000 0.966 69 R CB -0.199 30.080 30.300 -0.034 0.000 0.861 69 R HN 0.399 nan 8.270 nan 0.000 0.433 70 E N 0.849 121.033 120.200 -0.026 0.000 2.085 70 E HA -0.212 4.138 4.350 0.000 0.000 0.194 70 E C 1.895 178.465 176.600 -0.050 0.000 0.994 70 E CA 0.946 57.333 56.400 -0.022 0.000 0.801 70 E CB -0.128 29.558 29.700 -0.022 0.000 0.743 70 E HN 0.071 nan 8.360 nan 0.000 0.453 71 L N 1.246 122.425 121.223 -0.073 0.000 2.017 71 L HA -0.156 4.184 4.340 0.000 0.000 0.208 71 L C 2.296 179.105 176.870 -0.103 0.000 1.073 71 L CA 1.652 56.420 54.840 -0.121 0.000 0.745 71 L CB -0.389 41.624 42.059 -0.076 0.000 0.894 71 L HN 0.009 nan 8.230 nan 0.000 0.432 72 R N -1.673 118.805 120.500 -0.037 0.000 2.070 72 R HA -0.232 4.108 4.340 0.000 0.000 0.233 72 R C 2.247 178.550 176.300 0.004 0.000 1.137 72 R CA 1.564 57.658 56.100 -0.010 0.000 0.945 72 R CB -0.845 29.462 30.300 0.012 0.000 0.845 72 R HN 0.388 nan 8.270 nan 0.000 0.430 73 H N 0.777 119.798 119.070 -0.082 0.000 2.496 73 H HA -0.085 4.471 4.556 0.000 0.000 0.296 73 H C 1.718 176.992 175.328 -0.091 0.000 1.107 73 H CA 1.527 57.530 56.048 -0.076 0.000 1.263 73 H CB -0.097 29.625 29.762 -0.066 0.000 1.369 73 H HN 0.192 nan 8.280 nan 0.000 0.541 74 I N -0.955 119.524 120.570 -0.152 0.000 2.480 74 I HA -0.141 4.029 4.170 0.000 0.000 0.251 74 I C 1.680 177.687 176.117 -0.183 0.000 1.124 74 I CA 0.589 61.721 61.300 -0.279 0.000 1.444 74 I CB -0.005 37.630 38.000 -0.608 0.000 1.098 74 I HN 0.162 nan 8.210 nan 0.000 0.428 75 L N 0.726 121.875 121.223 -0.124 0.000 2.554 75 L HA 0.181 4.521 4.340 0.000 0.000 0.226 75 L C 1.585 178.490 176.870 0.059 0.000 1.137 75 L CA 0.624 55.443 54.840 -0.035 0.000 0.863 75 L CB -0.475 41.571 42.059 -0.022 0.000 0.985 75 L HN 0.507 nan 8.230 nan 0.000 0.451 76 G N 0.379 109.190 108.800 0.017 0.000 2.148 76 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 76 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 76 G C 0.733 175.685 174.900 0.087 0.000 0.981 76 G CA 0.310 45.452 45.100 0.070 0.000 0.670 76 G HN 0.353 nan 8.290 nan 0.000 0.528 77 L N -0.266 120.990 121.223 0.055 0.000 2.633 77 L HA 0.116 4.456 4.340 0.000 0.000 0.235 77 L C 1.307 178.133 176.870 -0.072 0.000 1.163 77 L CA 0.309 55.149 54.840 0.001 0.000 0.859 77 L CB -0.172 41.910 42.059 0.038 0.000 0.973 77 L HN 0.124 nan 8.230 nan 0.000 0.451 78 N N 2.023 120.679 118.700 -0.073 0.000 2.920 78 N HA 0.164 4.904 4.740 0.000 0.000 0.310 78 N C -0.594 174.819 175.510 -0.161 0.000 1.384 78 N CA 0.044 53.048 53.050 -0.076 0.000 1.083 78 N CB 0.232 38.733 38.487 0.025 0.000 1.389 78 N HN 0.435 nan 8.380 nan 0.000 0.521 79 R N -1.661 118.672 120.500 -0.279 0.000 2.858 79 R HA 0.188 4.528 4.340 0.000 0.000 0.252 79 R C -1.419 174.604 176.300 -0.461 0.000 1.063 79 R CA -0.878 54.992 56.100 -0.383 0.000 0.955 79 R CB 0.910 30.874 30.300 -0.560 0.000 1.259 79 R HN -0.140 nan 8.270 nan 0.000 0.477 80 K N 2.913 123.119 120.400 -0.324 0.000 2.310 80 K HA 0.158 4.478 4.320 0.000 0.000 0.290 80 K C -1.033 175.438 176.600 -0.214 0.000 1.077 80 K CA -0.449 55.703 56.287 -0.223 0.000 0.922 80 K CB 0.454 32.892 32.500 -0.103 0.000 1.057 80 K HN 0.442 nan 8.250 nan 0.000 0.479 81 W N 2.467 123.669 121.300 -0.164 0.000 2.266 81 W HA 0.224 4.884 4.660 -0.000 0.000 0.317 81 W C 1.073 177.602 176.519 0.016 0.000 1.310 81 W CA -0.486 56.816 57.345 -0.071 0.000 1.207 81 W CB 0.945 30.369 29.460 -0.059 0.000 1.199 81 W HN 0.654 nan 8.180 nan 0.000 0.544 82 G N 3.626 112.588 108.800 0.271 0.000 2.380 82 G HA2 0.461 4.421 3.960 0.000 0.000 0.262 82 G HA3 0.461 4.421 3.960 0.000 0.000 0.262 82 G C -1.180 173.838 174.900 0.196 0.000 1.243 82 G CA -0.466 44.737 45.100 0.171 0.000 0.865 82 G HN 0.352 nan 8.290 nan 0.000 0.513 83 L N 1.327 122.633 121.223 0.138 0.000 2.313 83 L HA 0.778 5.118 4.340 0.000 0.000 0.268 83 L C 0.335 177.201 176.870 -0.008 0.000 1.010 83 L CA -0.484 54.427 54.840 0.119 0.000 0.814 83 L CB 2.178 44.352 42.059 0.192 0.000 1.304 83 L HN 0.857 nan 8.230 nan 0.000 0.441 84 C N 0.823 120.128 119.300 0.009 0.000 3.170 84 C HA 0.718 5.178 4.460 0.000 0.000 0.319 84 C C -0.961 174.042 174.990 0.023 0.000 1.260 84 C CA -1.059 57.936 59.018 -0.038 0.000 1.374 84 C CB 0.507 28.322 27.740 0.125 0.000 1.739 84 C HN 0.637 nan 8.230 nan 0.000 0.479 85 I N 2.540 123.112 120.570 0.002 0.000 2.433 85 I HA 0.559 4.729 4.170 0.000 0.000 0.292 85 I C -0.605 175.617 176.117 0.175 0.000 1.001 85 I CA -0.686 60.670 61.300 0.093 0.000 1.119 85 I CB 2.053 40.121 38.000 0.113 0.000 1.289 85 I HN 0.570 nan 8.210 nan 0.000 0.438 86 V N 5.549 125.552 119.914 0.147 0.000 2.304 86 V HA 0.838 4.958 4.120 0.000 0.000 0.278 86 V C 0.387 176.538 176.094 0.094 0.000 1.018 86 V CA -0.191 62.199 62.300 0.151 0.000 0.814 86 V CB 0.504 32.386 31.823 0.098 0.000 1.021 86 V HN 1.116 nan 8.190 nan 0.000 0.440 90 R N -0.613 119.870 120.500 -0.029 0.000 2.080 90 R HA 0.070 4.410 4.340 0.000 0.000 0.236 90 R C 2.572 178.840 176.300 -0.053 0.000 1.137 90 R CA 1.505 57.583 56.100 -0.036 0.000 0.943 90 R CB -0.486 29.794 30.300 -0.033 0.000 0.846 90 R HN 0.337 nan 8.270 nan 0.000 0.431 91 L N 0.131 121.313 121.223 -0.069 0.000 1.970 91 L HA -0.135 4.205 4.340 0.000 0.000 0.212 91 L C 2.348 179.137 176.870 -0.135 0.000 1.071 91 L CA 1.986 56.756 54.840 -0.118 0.000 0.751 91 L CB -0.888 41.081 42.059 -0.151 0.000 0.889 91 L HN 0.402 nan 8.230 nan 0.000 0.432 92 G N -1.431 107.301 108.800 -0.114 0.000 2.422 92 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 92 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 92 G C 1.617 176.516 174.900 -0.002 0.000 1.146 92 G CA 0.883 45.942 45.100 -0.069 0.000 0.769 92 G HN 0.452 nan 8.290 nan 0.000 0.547 93 S N 1.038 116.729 115.700 -0.015 0.000 2.359 93 S HA -0.058 4.412 4.470 0.000 0.000 0.224 93 S C 2.799 177.395 174.600 -0.006 0.000 1.035 93 S CA 1.328 59.517 58.200 -0.019 0.000 1.018 93 S CB -0.416 62.764 63.200 -0.034 0.000 0.876 93 S HN 0.599 nan 8.310 nan 0.000 0.448 94 A N 1.220 124.033 122.820 -0.012 0.000 1.873 94 A HA -0.007 4.313 4.320 0.000 0.000 0.215 94 A C 2.098 179.717 177.584 0.059 0.000 1.186 94 A CA 1.210 53.251 52.037 0.006 0.000 0.616 94 A CB -0.812 18.172 19.000 -0.027 0.000 0.823 94 A HN 0.382 nan 8.150 nan 0.000 0.442 95 L N -0.132 121.111 121.223 0.033 0.000 2.081 95 L HA -0.161 4.179 4.340 0.000 0.000 0.212 95 L C 2.754 179.800 176.870 0.293 0.000 1.080 95 L CA 1.988 56.896 54.840 0.114 0.000 0.754 95 L CB -0.697 41.346 42.059 -0.026 0.000 0.893 95 L HN 0.392 nan 8.230 nan 0.000 0.433 96 A N -1.613 121.325 122.820 0.197 0.000 2.019 96 A HA -0.183 4.137 4.320 0.000 0.000 0.219 96 A C 1.930 179.604 177.584 0.150 0.000 1.164 96 A CA 1.773 53.937 52.037 0.211 0.000 0.644 96 A CB -0.482 18.624 19.000 0.177 0.000 0.805 96 A HN 0.499 nan 8.150 nan 0.000 0.449 97 D N -2.237 118.247 120.400 0.140 0.000 2.350 97 D HA 0.034 4.674 4.640 0.000 0.000 0.213 97 D C -0.170 176.255 176.300 0.209 0.000 1.031 97 D CA -0.016 54.053 54.000 0.115 0.000 0.861 97 D CB -0.046 40.792 40.800 0.063 0.000 0.926 97 D HN 0.465 nan 8.370 nan 0.000 0.520 98 Y N 3.683 124.087 120.300 0.175 0.000 2.632 98 Y HA 0.065 4.615 4.550 0.000 0.000 0.329 98 Y C -1.648 174.419 175.900 0.280 0.000 1.174 98 Y CA -1.861 56.360 58.100 0.201 0.000 1.469 98 Y CB 0.891 39.478 38.460 0.210 0.000 1.242 98 Y HN -0.095 nan 8.280 nan 0.000 0.540 99 P HA 0.179 nan 4.420 nan 0.000 0.249 99 P C 0.302 177.344 177.300 -0.430 0.000 1.544 99 P CA 0.434 63.393 63.100 -0.236 0.000 0.932 99 P CB 0.020 31.644 31.700 -0.127 0.000 1.524 100 G N -1.287 106.965 108.800 -0.915 0.000 3.651 100 G HA2 0.092 4.052 3.960 0.000 0.000 0.279 100 G HA3 0.092 4.052 3.960 0.000 0.000 0.279 100 G C 0.548 175.335 174.900 -0.188 0.000 1.024 100 G CA -0.156 44.596 45.100 -0.580 0.000 0.813 100 G HN -0.012 nan 8.290 nan 0.000 0.518 101 F N 1.625 121.529 119.950 -0.077 0.000 2.102 101 F HA 0.236 4.763 4.527 0.000 0.000 0.298 101 F C 2.064 177.965 175.800 0.168 0.000 1.105 101 F CA 1.543 59.599 58.000 0.093 0.000 1.239 101 F CB -0.250 38.830 39.000 0.133 0.000 0.991 101 F HN 0.392 nan 8.300 nan 0.000 0.474 102 G N -0.261 108.711 108.800 0.286 0.000 2.627 102 G HA2 -0.188 3.772 3.960 0.000 0.000 0.214 102 G HA3 -0.188 3.772 3.960 0.000 0.000 0.214 102 G C 0.227 175.254 174.900 0.212 0.000 1.331 102 G CA -0.169 45.060 45.100 0.215 0.000 0.891 102 G HN 0.093 nan 8.290 nan 0.000 0.539 103 E N -0.274 120.012 120.200 0.144 0.000 2.474 103 E HA 0.190 4.540 4.350 0.000 0.000 0.195 103 E C 2.223 178.846 176.600 0.038 0.000 1.039 103 E CA 0.882 57.333 56.400 0.084 0.000 0.881 103 E CB 0.475 30.200 29.700 0.042 0.000 0.970 103 E HN 0.309 nan 8.360 nan 0.000 0.486 104 S N -0.151 115.571 115.700 0.036 0.000 2.486 104 S HA 0.155 4.625 4.470 0.000 0.000 0.220 104 S C 0.135 174.499 174.600 -0.394 0.000 1.011 104 S CA 0.147 58.212 58.200 -0.226 0.000 0.921 104 S CB 0.223 63.214 63.200 -0.348 0.000 0.785 104 S HN 0.069 nan 8.310 nan 0.000 0.517 105 F N 1.668 121.777 119.950 0.266 0.000 2.499 105 F HA 0.467 4.994 4.527 0.000 0.000 0.333 105 F C -0.084 175.869 175.800 0.255 0.000 1.138 105 F CA -0.973 57.217 58.000 0.317 0.000 0.945 105 F CB 1.232 40.441 39.000 0.349 0.000 1.181 105 F HN -0.086 nan 8.300 nan 0.000 0.435 106 E N 4.961 125.332 120.200 0.285 0.000 2.145 106 E HA 0.413 4.763 4.350 0.000 0.000 0.262 106 E C -1.040 175.572 176.600 0.019 0.000 0.883 106 E CA -0.587 55.884 56.400 0.119 0.000 0.748 106 E CB 1.052 30.794 29.700 0.069 0.000 1.140 106 E HN 0.666 nan 8.360 nan 0.000 0.417 107 L N 5.052 126.185 121.223 -0.150 0.000 2.490 107 L HA 0.124 4.464 4.340 0.000 0.000 0.274 107 L C 1.069 177.813 176.870 -0.211 0.000 1.201 107 L CA 0.654 55.336 54.840 -0.264 0.000 0.869 107 L CB 0.221 42.014 42.059 -0.444 0.000 1.123 107 L HN 0.669 nan 8.230 nan 0.000 0.484 108 R N 1.365 121.702 120.500 -0.272 0.000 2.490 108 R HA 0.425 4.765 4.340 0.000 0.000 0.410 108 R C -0.379 175.792 176.300 -0.215 0.000 0.876 108 R CA -0.329 55.666 56.100 -0.174 0.000 1.061 108 R CB 0.388 30.662 30.300 -0.042 0.000 1.553 108 R HN 0.649 nan 8.270 nan 0.000 0.593 109 G N 1.078 109.540 108.800 -0.564 0.000 2.617 109 G HA2 0.473 4.433 3.960 0.000 0.000 0.305 109 G HA3 0.473 4.433 3.960 0.000 0.000 0.305 109 G C -1.654 172.738 174.900 -0.846 0.000 1.436 109 G CA -0.630 44.218 45.100 -0.420 0.000 1.036 109 G HN 0.064 nan 8.290 nan 0.000 0.589 110 F N 1.491 121.072 119.950 -0.615 0.000 2.499 110 F HA 0.729 5.256 4.527 0.000 0.000 0.333 110 F C -0.579 174.761 175.800 -0.767 0.000 1.138 110 F CA -1.046 56.693 58.000 -0.435 0.000 0.945 110 F CB 1.927 40.768 39.000 -0.265 0.000 1.181 110 F HN 0.302 nan 8.300 nan 0.000 0.435 111 F N 1.577 121.590 119.950 0.105 0.000 2.532 111 F HA 0.575 5.102 4.527 -0.000 0.000 0.321 111 F C -0.268 175.530 175.800 -0.003 0.000 1.089 111 F CA -0.878 57.146 58.000 0.040 0.000 0.926 111 F CB 1.818 40.818 39.000 -0.001 0.000 1.168 111 F HN 0.375 nan 8.300 nan 0.000 0.459 112 D N 0.466 120.925 120.400 0.098 0.000 2.583 112 D HA 0.237 4.877 4.640 0.000 0.000 0.248 112 D C -0.427 175.783 176.300 -0.150 0.000 1.209 112 D CA -0.303 53.697 54.000 -0.000 0.000 0.848 112 D CB 3.213 44.019 40.800 0.009 0.000 1.431 112 D HN 0.460 nan 8.370 nan 0.000 0.436 113 V N 1.087 120.918 119.914 -0.138 0.000 3.307 113 V HA 0.046 4.166 4.120 0.000 0.000 0.253 113 V C 0.272 176.364 176.094 -0.003 0.000 1.149 113 V CA 0.665 62.841 62.300 -0.206 0.000 1.112 113 V CB 0.031 31.802 31.823 -0.087 0.000 0.777 113 V HN 0.549 nan 8.190 nan 0.000 0.464 114 D N 1.538 121.947 120.400 0.016 0.000 2.363 114 D HA 0.074 4.714 4.640 0.000 0.000 0.263 114 D C -0.864 175.482 176.300 0.077 0.000 1.258 114 D CA -1.126 52.903 54.000 0.047 0.000 0.907 114 D CB 1.252 42.067 40.800 0.025 0.000 1.107 114 D HN 0.253 nan 8.370 nan 0.000 0.495 115 P HA -0.223 nan 4.420 nan 0.000 0.217 115 P C 1.003 178.336 177.300 0.056 0.000 1.148 115 P CA 0.949 64.107 63.100 0.097 0.000 0.828 115 P CB 0.312 32.056 31.700 0.074 0.000 0.783 116 E N 0.247 120.470 120.200 0.038 0.000 2.472 116 E HA -0.108 4.242 4.350 0.000 0.000 0.200 116 E C 1.693 178.300 176.600 0.012 0.000 1.046 116 E CA 1.034 57.446 56.400 0.020 0.000 0.871 116 E CB -0.354 29.354 29.700 0.013 0.000 0.806 116 E HN 0.257 nan 8.360 nan 0.000 0.533 117 K N -0.997 119.414 120.400 0.017 0.000 2.350 117 K HA 0.171 4.491 4.320 0.000 0.000 0.196 117 K C 0.060 176.660 176.600 0.000 0.000 1.084 117 K CA 0.183 56.471 56.287 0.001 0.000 0.967 117 K CB 0.700 33.199 32.500 -0.002 0.000 0.950 117 K HN -0.115 nan 8.250 nan 0.000 0.512 118 V N 1.750 121.682 119.914 0.030 0.000 2.583 118 V HA -0.030 4.090 4.120 0.000 0.000 0.302 118 V C 1.329 177.429 176.094 0.010 0.000 1.033 118 V CA 1.548 63.871 62.300 0.037 0.000 1.194 118 V CB -0.047 31.831 31.823 0.092 0.000 0.879 118 V HN 0.800 nan 8.190 nan 0.000 0.482 119 G N 4.052 112.844 108.800 -0.013 0.000 2.561 119 G HA2 -0.216 3.744 3.960 0.000 0.000 0.203 119 G HA3 -0.216 3.744 3.960 0.000 0.000 0.203 119 G C 0.551 175.422 174.900 -0.049 0.000 1.101 119 G CA 0.014 45.101 45.100 -0.023 0.000 0.711 119 G HN 0.802 nan 8.290 nan 0.000 0.511 120 R N 3.251 123.716 120.500 -0.058 0.000 2.976 120 R HA 0.138 4.478 4.340 0.000 0.000 0.354 120 R C -2.010 174.213 176.300 -0.127 0.000 0.794 120 R CA -0.101 55.950 56.100 -0.083 0.000 1.085 120 R CB -0.170 30.078 30.300 -0.086 0.000 0.896 120 R HN 0.258 nan 8.270 nan 0.000 0.393 121 P HA -0.044 nan 4.420 nan 0.000 0.262 121 P C -0.158 177.015 177.300 -0.211 0.000 1.199 121 P CA 0.076 63.090 63.100 -0.144 0.000 0.763 121 P CB 0.968 32.610 31.700 -0.096 0.000 0.790 122 V N 4.595 124.303 119.914 -0.343 0.000 3.653 122 V HA 0.281 4.401 4.120 0.000 0.000 0.281 122 V C 2.281 178.164 176.094 -0.352 0.000 1.132 122 V CA -0.644 61.365 62.300 -0.486 0.000 0.915 122 V CB 0.227 31.390 31.823 -1.099 0.000 1.241 122 V HN 0.448 nan 8.190 nan 0.000 0.441 123 R N 0.815 121.106 120.500 -0.348 0.000 2.177 123 R HA -0.114 4.226 4.340 0.000 0.000 0.221 123 R C 2.067 178.315 176.300 -0.087 0.000 1.110 123 R CA 1.988 57.999 56.100 -0.150 0.000 0.875 123 R CB -1.566 28.694 30.300 -0.066 0.000 0.810 123 R HN 0.896 nan 8.270 nan 0.000 0.437 124 G N -0.665 108.140 108.800 0.007 0.000 2.556 124 G HA2 -0.070 3.890 3.960 0.000 0.000 0.215 124 G HA3 -0.070 3.890 3.960 0.000 0.000 0.215 124 G C 1.106 176.032 174.900 0.044 0.000 1.258 124 G CA 1.023 46.162 45.100 0.064 0.000 0.811 124 G HN 0.549 nan 8.290 nan 0.000 0.557 125 G N -0.979 107.900 108.800 0.131 0.000 3.329 125 G HA2 0.517 4.477 3.960 0.000 0.000 0.180 125 G HA3 0.517 4.477 3.960 0.000 0.000 0.180 125 G C -0.490 174.360 174.900 -0.082 0.000 1.640 125 G CA 0.866 46.008 45.100 0.070 0.000 1.018 125 G HN 1.264 nan 8.290 nan 0.000 0.581 126 V N -2.498 117.383 119.914 -0.055 0.000 3.188 126 V HA 0.612 4.732 4.120 0.000 0.000 0.305 126 V C -0.467 175.563 176.094 -0.107 0.000 1.232 126 V CA -1.319 60.899 62.300 -0.136 0.000 1.043 126 V CB 1.558 33.335 31.823 -0.076 0.000 1.068 126 V HN 0.601 nan 8.190 nan 0.000 0.439 127 I N 1.732 122.220 120.570 -0.137 0.000 2.588 127 I HA 0.368 4.538 4.170 0.000 0.000 0.283 127 I C 0.509 176.574 176.117 -0.086 0.000 1.119 127 I CA 0.375 61.613 61.300 -0.105 0.000 1.419 127 I CB 0.556 38.508 38.000 -0.081 0.000 1.394 127 I HN 0.777 nan 8.210 nan 0.000 0.562 128 E N 3.626 123.730 120.200 -0.159 0.000 2.339 128 E HA 0.335 4.685 4.350 0.000 0.000 0.262 128 E C -0.851 175.845 176.600 0.159 0.000 0.934 128 E CA -0.860 55.525 56.400 -0.025 0.000 0.802 128 E CB 1.922 31.564 29.700 -0.097 0.000 1.275 128 E HN 0.468 nan 8.360 nan 0.000 0.427 129 H N 1.614 120.798 119.070 0.189 0.000 2.488 129 H HA 0.063 4.620 4.556 0.000 0.000 0.322 129 H C 1.128 176.620 175.328 0.272 0.000 1.078 129 H CA -0.259 55.905 56.048 0.194 0.000 1.260 129 H CB 1.513 31.342 29.762 0.110 0.000 1.425 129 H HN 0.507 nan 8.280 nan 0.000 0.471 130 V N 2.914 122.827 119.914 -0.003 0.000 2.592 130 V HA -0.294 3.826 4.120 0.000 0.000 0.262 130 V C 1.492 177.657 176.094 0.118 0.000 1.108 130 V CA 2.405 64.716 62.300 0.019 0.000 1.121 130 V CB -0.157 31.600 31.823 -0.111 0.000 0.689 130 V HN 0.666 nan 8.190 nan 0.000 0.479 131 D N 1.603 122.263 120.400 0.435 0.000 2.116 131 D HA -0.151 4.489 4.640 0.000 0.000 0.193 131 D C 1.668 178.042 176.300 0.122 0.000 0.998 131 D CA 2.306 56.464 54.000 0.263 0.000 0.836 131 D CB -0.341 40.583 40.800 0.206 0.000 0.951 131 D HN 0.738 nan 8.370 nan 0.000 0.449 132 L N -0.467 120.844 121.223 0.146 0.000 2.660 132 L HA 0.134 4.474 4.340 0.000 0.000 0.238 132 L C 1.655 178.540 176.870 0.026 0.000 1.161 132 L CA 0.263 55.160 54.840 0.095 0.000 0.937 132 L CB -0.861 41.285 42.059 0.145 0.000 1.122 132 L HN -0.147 nan 8.230 nan 0.000 0.435 133 L N 1.110 122.283 121.223 -0.084 0.000 2.083 133 L HA -0.013 4.327 4.340 0.000 0.000 0.209 133 L C -0.250 176.535 176.870 -0.142 0.000 1.083 133 L CA 1.795 56.483 54.840 -0.254 0.000 0.752 133 L CB -1.467 40.384 42.059 -0.346 0.000 0.899 133 L HN 0.298 nan 8.230 nan 0.000 0.433 134 P HA -0.106 nan 4.420 nan 0.000 0.230 134 P C 1.042 178.330 177.300 -0.020 0.000 1.158 134 P CA 0.943 64.018 63.100 -0.043 0.000 0.769 134 P CB 0.186 31.871 31.700 -0.025 0.000 0.807 135 Q N -1.915 117.880 119.800 -0.009 0.000 2.392 135 Q HA 0.140 4.480 4.340 0.000 0.000 0.219 135 Q C 1.934 177.950 176.000 0.027 0.000 0.895 135 Q CA 0.473 56.285 55.803 0.014 0.000 0.929 135 Q CB 0.066 28.820 28.738 0.028 0.000 1.077 135 Q HN 0.047 nan 8.270 nan 0.000 0.532 136 R N -0.419 120.096 120.500 0.025 0.000 2.112 136 R HA 0.128 4.468 4.340 0.000 0.000 0.216 136 R C 1.942 178.266 176.300 0.040 0.000 1.080 136 R CA 0.611 56.752 56.100 0.067 0.000 0.996 136 R CB -0.409 29.983 30.300 0.154 0.000 0.902 136 R HN 0.127 nan 8.270 nan 0.000 0.449 137 V N 1.814 121.720 119.914 -0.013 0.000 2.239 137 V HA -0.056 4.064 4.120 0.000 0.000 0.242 137 V C -1.580 174.524 176.094 0.017 0.000 1.038 137 V CA 0.749 63.046 62.300 -0.006 0.000 1.002 137 V CB -1.208 30.588 31.823 -0.045 0.000 0.641 137 V HN 0.154 nan 8.190 nan 0.000 0.449 138 P HA 0.022 nan 4.420 nan 0.000 0.257 138 P C 0.864 178.177 177.300 0.022 0.000 1.153 138 P CA 2.158 65.268 63.100 0.017 0.000 0.762 138 P CB -0.334 31.372 31.700 0.010 0.000 0.743 139 G N 3.502 112.318 108.800 0.026 0.000 2.257 139 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 139 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 139 G C 1.160 176.075 174.900 0.025 0.000 0.984 139 G CA 0.494 45.606 45.100 0.020 0.000 0.626 139 G HN 0.548 nan 8.290 nan 0.000 0.540 140 R N -0.808 119.714 120.500 0.036 0.000 2.144 140 R HA 0.446 4.786 4.340 0.000 0.000 0.195 140 R C 0.839 177.176 176.300 0.062 0.000 1.077 140 R CA 0.546 56.672 56.100 0.042 0.000 1.120 140 R CB 0.557 30.885 30.300 0.046 0.000 1.060 140 R HN 0.409 nan 8.270 nan 0.000 0.520 141 I N 1.352 121.963 120.570 0.068 0.000 2.433 141 I HA 0.190 4.360 4.170 0.000 0.000 0.292 141 I C -0.057 176.121 176.117 0.102 0.000 1.001 141 I CA -0.219 61.133 61.300 0.086 0.000 1.119 141 I CB 2.286 40.328 38.000 0.069 0.000 1.289 141 I HN 0.040 nan 8.210 nan 0.000 0.438 142 E N 4.091 124.386 120.200 0.159 0.000 2.354 142 E HA 0.354 4.704 4.350 0.000 0.000 0.203 142 E C -0.094 176.563 176.600 0.094 0.000 0.841 142 E CA 0.271 56.773 56.400 0.171 0.000 1.046 142 E CB 0.655 30.573 29.700 0.364 0.000 1.040 142 E HN 0.431 nan 8.360 nan 0.000 0.504 143 I N 1.366 121.997 120.570 0.102 0.000 2.359 143 I HA 0.468 4.638 4.170 0.000 0.000 0.294 143 I C -0.625 175.530 176.117 0.064 0.000 0.987 143 I CA -0.977 60.346 61.300 0.040 0.000 1.225 143 I CB 1.583 39.600 38.000 0.028 0.000 1.366 143 I HN -0.010 nan 8.210 nan 0.000 0.466 144 A N 7.235 130.080 122.820 0.041 0.000 2.318 144 A HA 0.703 5.023 4.320 0.000 0.000 0.317 144 A C -0.947 176.695 177.584 0.097 0.000 1.159 144 A CA -0.502 51.572 52.037 0.061 0.000 0.799 144 A CB 0.744 19.762 19.000 0.031 0.000 1.194 144 A HN 0.543 nan 8.150 nan 0.000 0.479 145 L N 3.103 124.415 121.223 0.148 0.000 2.302 145 L HA 0.289 4.629 4.340 0.000 0.000 0.285 145 L C -0.210 176.788 176.870 0.213 0.000 1.090 145 L CA -0.099 54.892 54.840 0.251 0.000 0.866 145 L CB 0.712 42.927 42.059 0.260 0.000 1.244 145 L HN 0.673 nan 8.230 nan 0.000 0.435 146 L N 4.275 125.639 121.223 0.235 0.000 2.325 146 L HA 0.376 4.716 4.340 0.000 0.000 0.284 146 L C 0.455 177.459 176.870 0.224 0.000 1.089 146 L CA 0.528 55.472 54.840 0.173 0.000 0.836 146 L CB 0.472 42.601 42.059 0.117 0.000 1.184 146 L HN 0.718 nan 8.230 nan 0.000 0.444 147 T N 2.688 117.305 114.554 0.104 0.000 3.504 147 T HA 0.534 4.884 4.350 0.000 0.000 0.286 147 T C -0.402 174.316 174.700 0.031 0.000 1.530 147 T CA -0.357 61.765 62.100 0.036 0.000 1.652 147 T CB -0.185 68.605 68.868 -0.129 0.000 0.895 147 T HN 0.409 nan 8.240 nan 0.000 0.674 148 V N -1.524 118.421 119.914 0.052 0.000 2.914 148 V HA 0.877 4.997 4.120 0.000 0.000 0.314 148 V C -2.642 173.474 176.094 0.037 0.000 1.084 148 V CA -2.956 59.365 62.300 0.035 0.000 0.963 148 V CB 1.693 33.535 31.823 0.031 0.000 1.025 148 V HN 0.304 nan 8.190 nan 0.000 0.432 149 P HA 0.023 nan 4.420 nan 0.000 0.266 149 P C 0.704 178.021 177.300 0.027 0.000 1.186 149 P CA 0.080 63.196 63.100 0.027 0.000 0.767 149 P CB 0.817 32.528 31.700 0.020 0.000 0.820 150 R N 2.280 122.797 120.500 0.028 0.000 2.153 150 R HA -0.235 4.105 4.340 0.000 0.000 0.252 150 R C 1.463 177.774 176.300 0.017 0.000 1.158 150 R CA 2.217 58.331 56.100 0.023 0.000 0.975 150 R CB -0.303 30.009 30.300 0.020 0.000 0.871 150 R HN 0.458 nan 8.270 nan 0.000 0.450 151 E N -0.528 119.681 120.200 0.016 0.000 2.472 151 E HA -0.091 4.259 4.350 0.000 0.000 0.200 151 E C 1.298 177.905 176.600 0.012 0.000 1.046 151 E CA 1.065 57.473 56.400 0.012 0.000 0.871 151 E CB 0.123 29.830 29.700 0.012 0.000 0.806 151 E HN 0.525 nan 8.360 nan 0.000 0.533 152 A N 0.595 123.424 122.820 0.015 0.000 1.970 152 A HA 0.477 4.797 4.320 0.000 0.000 0.204 152 A C 2.203 179.795 177.584 0.014 0.000 1.325 152 A CA 0.637 52.682 52.037 0.014 0.000 0.767 152 A CB -0.713 18.296 19.000 0.015 0.000 0.949 152 A HN 0.207 nan 8.150 nan 0.000 0.481 153 A N 0.065 122.896 122.820 0.019 0.000 1.771 153 A HA -0.489 3.831 4.320 0.000 0.000 0.290 153 A C 2.076 179.667 177.584 0.011 0.000 3.024 153 A CA 3.360 55.409 52.037 0.020 0.000 0.911 153 A CB -1.260 17.752 19.000 0.020 0.000 0.802 153 A HN 0.606 nan 8.150 nan 0.000 0.514 154 Q N -0.400 119.403 119.800 0.006 0.000 2.045 154 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 154 Q C 2.139 178.139 176.000 0.000 0.000 0.991 154 Q CA 2.842 58.646 55.803 0.001 0.000 0.851 154 Q CB -0.366 28.372 28.738 0.000 0.000 0.911 154 Q HN 0.750 nan 8.270 nan 0.000 0.418 155 K N -0.887 119.515 120.400 0.002 0.000 2.009 155 K HA -0.160 4.160 4.320 0.000 0.000 0.210 155 K C 1.895 178.494 176.600 -0.002 0.000 1.049 155 K CA 1.484 57.772 56.287 0.001 0.000 0.929 155 K CB -0.432 32.071 32.500 0.005 0.000 0.714 155 K HN 0.264 nan 8.250 nan 0.000 0.440 156 A N 0.829 123.649 122.820 0.000 0.000 2.024 156 A HA -0.109 4.211 4.320 0.000 0.000 0.220 156 A C 2.234 179.812 177.584 -0.009 0.000 1.164 156 A CA 1.887 53.922 52.037 -0.004 0.000 0.643 156 A CB -0.599 18.404 19.000 0.006 0.000 0.806 156 A HN 0.538 nan 8.150 nan 0.000 0.451 157 A N -0.187 122.630 122.820 -0.004 0.000 1.872 157 A HA -0.100 4.220 4.320 0.000 0.000 0.214 157 A C 1.774 179.350 177.584 -0.015 0.000 1.187 157 A CA 1.536 53.568 52.037 -0.008 0.000 0.614 157 A CB -0.465 18.532 19.000 -0.006 0.000 0.826 157 A HN 0.412 nan 8.150 nan 0.000 0.442 158 D N 0.170 120.563 120.400 -0.012 0.000 2.182 158 D HA -0.122 4.518 4.640 0.000 0.000 0.201 158 D C 1.890 178.179 176.300 -0.018 0.000 0.986 158 D CA 0.966 54.958 54.000 -0.013 0.000 0.847 158 D CB -0.214 40.581 40.800 -0.008 0.000 0.942 158 D HN 0.453 nan 8.370 nan 0.000 0.467 159 L N 0.064 121.274 121.223 -0.023 0.000 2.072 159 L HA -0.092 4.248 4.340 0.000 0.000 0.205 159 L C 2.560 179.399 176.870 -0.052 0.000 1.079 159 L CA 0.447 55.267 54.840 -0.034 0.000 0.752 159 L CB -0.248 41.788 42.059 -0.039 0.000 0.906 159 L HN 0.021 nan 8.230 nan 0.000 0.436 160 L N -1.010 120.181 121.223 -0.053 0.000 2.046 160 L HA -0.206 4.134 4.340 0.000 0.000 0.208 160 L C 2.506 179.350 176.870 -0.044 0.000 1.077 160 L CA 0.897 55.700 54.840 -0.061 0.000 0.747 160 L CB -0.456 41.575 42.059 -0.045 0.000 0.896 160 L HN 0.055 nan 8.230 nan 0.000 0.432 161 V N 0.040 119.936 119.914 -0.030 0.000 2.237 161 V HA -0.320 3.800 4.120 0.000 0.000 0.245 161 V C 2.762 178.843 176.094 -0.021 0.000 1.046 161 V CA 1.858 64.145 62.300 -0.021 0.000 1.007 161 V CB -0.973 30.840 31.823 -0.016 0.000 0.638 161 V HN 0.502 nan 8.190 nan 0.000 0.445 162 A N -0.079 122.728 122.820 -0.022 0.000 1.997 162 A HA -0.211 4.109 4.320 0.000 0.000 0.221 162 A C 2.147 179.717 177.584 -0.024 0.000 1.172 162 A CA 2.332 54.357 52.037 -0.020 0.000 0.645 162 A CB -0.655 18.334 19.000 -0.019 0.000 0.813 162 A HN 0.693 nan 8.150 nan 0.000 0.454 163 A N -1.991 120.807 122.820 -0.037 0.000 2.275 163 A HA 0.445 4.765 4.320 0.000 0.000 0.212 163 A C 1.568 179.134 177.584 -0.029 0.000 1.201 163 A CA 1.048 53.059 52.037 -0.043 0.000 0.843 163 A CB -0.881 18.072 19.000 -0.078 0.000 0.873 163 A HN 2.011 nan 8.150 nan 0.000 0.492 164 G N -0.503 108.285 108.800 -0.020 0.000 2.248 164 G HA2 -0.188 3.772 3.960 0.000 0.000 0.252 164 G HA3 -0.188 3.772 3.960 0.000 0.000 0.252 164 G C 0.049 174.949 174.900 0.000 0.000 1.085 164 G CA 0.197 45.293 45.100 -0.006 0.000 0.845 164 G HN 0.567 nan 8.290 nan 0.000 0.494 165 I N -0.707 119.858 120.570 -0.009 0.000 3.138 165 I HA 0.446 4.616 4.170 0.000 0.000 0.288 165 I C 1.402 177.525 176.117 0.009 0.000 1.148 165 I CA -0.159 61.140 61.300 -0.001 0.000 1.315 165 I CB 0.611 38.602 38.000 -0.016 0.000 1.426 165 I HN 0.073 nan 8.210 nan 0.000 0.615 166 K N 2.574 122.983 120.400 0.016 0.000 2.387 166 K HA 0.390 4.711 4.320 0.000 0.000 0.197 166 K C 0.323 176.900 176.600 -0.037 0.000 1.127 166 K CA 0.453 56.747 56.287 0.012 0.000 0.950 166 K CB 0.653 33.191 32.500 0.064 0.000 1.017 166 K HN 0.751 nan 8.250 nan 0.000 0.519 167 G N 0.621 109.387 108.800 -0.056 0.000 2.684 167 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 167 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 167 G C -1.499 173.365 174.900 -0.059 0.000 1.425 167 G CA -0.605 44.444 45.100 -0.085 0.000 0.822 167 G HN -0.020 nan 8.290 nan 0.000 0.482 168 I N 0.722 121.252 120.570 -0.067 0.000 2.586 168 I HA 0.265 4.435 4.170 0.000 0.000 0.288 168 I C -0.762 175.310 176.117 -0.075 0.000 1.147 168 I CA -0.541 60.733 61.300 -0.042 0.000 1.047 168 I CB 2.330 40.314 38.000 -0.027 0.000 1.244 168 I HN 0.181 nan 8.210 nan 0.000 0.429 169 L N 5.660 126.850 121.223 -0.054 0.000 2.312 169 L HA 0.284 4.625 4.340 0.000 0.000 0.287 169 L C -0.191 176.585 176.870 -0.158 0.000 1.091 169 L CA -0.121 54.626 54.840 -0.156 0.000 0.846 169 L CB 0.451 42.468 42.059 -0.070 0.000 1.219 169 L HN 0.594 nan 8.230 nan 0.000 0.439 170 N N 3.089 121.652 118.700 -0.228 0.000 2.419 170 N HA 0.166 4.906 4.740 0.000 0.000 0.264 170 N C 0.135 175.486 175.510 -0.265 0.000 1.031 170 N CA -0.132 52.840 53.050 -0.129 0.000 0.951 170 N CB 0.725 39.163 38.487 -0.082 0.000 1.101 170 N HN 0.275 nan 8.380 nan 0.000 0.488 171 F N 1.774 121.713 119.950 -0.018 0.000 2.656 171 F HA 0.416 4.943 4.527 0.000 0.000 0.291 171 F C 1.547 177.345 175.800 -0.003 0.000 1.122 171 F CA -0.168 57.826 58.000 -0.010 0.000 1.427 171 F CB -0.396 38.606 39.000 0.003 0.000 1.125 171 F HN 0.468 nan 8.300 nan 0.000 0.583 172 A N 2.477 125.394 122.820 0.162 0.000 2.520 172 A HA 0.160 4.480 4.320 0.000 0.000 0.235 172 A C -1.921 175.691 177.584 0.045 0.000 1.065 172 A CA -0.770 51.322 52.037 0.092 0.000 0.764 172 A CB -0.699 18.339 19.000 0.063 0.000 1.002 172 A HN 0.041 nan 8.150 nan 0.000 0.502 173 P HA 0.316 nan 4.420 nan 0.000 0.214 173 P C -0.720 176.578 177.300 -0.003 0.000 1.826 173 P CA 0.287 63.392 63.100 0.008 0.000 0.977 173 P CB -0.090 31.620 31.700 0.017 0.000 1.930 174 V N 1.929 121.837 119.914 -0.010 0.000 3.167 174 V HA 0.201 4.321 4.120 0.000 0.000 0.293 174 V C -1.231 174.849 176.094 -0.022 0.000 1.379 174 V CA -0.816 61.477 62.300 -0.013 0.000 1.019 174 V CB 2.824 34.645 31.823 -0.003 0.000 1.115 174 V HN -0.173 nan 8.190 nan 0.000 0.442 175 V N 6.977 126.876 119.914 -0.024 0.000 2.356 175 V HA 0.333 4.453 4.120 0.000 0.000 0.258 175 V C 0.617 176.696 176.094 -0.024 0.000 1.065 175 V CA -0.138 62.144 62.300 -0.030 0.000 0.935 175 V CB 0.528 32.333 31.823 -0.030 0.000 1.061 175 V HN 0.674 nan 8.190 nan 0.000 0.484 176 L N 4.416 125.624 121.223 -0.025 0.000 2.483 176 L HA 0.234 4.574 4.340 0.000 0.000 0.277 176 L C 0.585 177.443 176.870 -0.020 0.000 1.248 176 L CA 0.290 55.118 54.840 -0.019 0.000 0.825 176 L CB 0.244 42.291 42.059 -0.020 0.000 1.096 176 L HN 0.577 nan 8.230 nan 0.000 0.512 177 E N 1.434 121.624 120.200 -0.016 0.000 2.182 177 E HA 0.471 4.821 4.350 0.000 0.000 0.258 177 E C -1.141 175.450 176.600 -0.015 0.000 0.879 177 E CA -0.351 56.039 56.400 -0.016 0.000 0.754 177 E CB 2.132 31.824 29.700 -0.012 0.000 1.162 177 E HN 0.400 nan 8.360 nan 0.000 0.419 178 V N 0.462 120.366 119.914 -0.017 0.000 3.114 178 V HA 0.656 4.776 4.120 0.000 0.000 0.308 178 V C -2.687 173.399 176.094 -0.015 0.000 1.168 178 V CA -2.365 59.925 62.300 -0.016 0.000 1.015 178 V CB 1.266 33.078 31.823 -0.019 0.000 1.050 178 V HN 0.380 nan 8.190 nan 0.000 0.433 179 P HA 0.260 nan 4.420 nan 0.000 0.270 179 P C 0.516 177.810 177.300 -0.011 0.000 1.227 179 P CA -0.305 62.789 63.100 -0.010 0.000 0.788 179 P CB 0.329 32.024 31.700 -0.007 0.000 0.926 180 K N 0.503 120.898 120.400 -0.009 0.000 2.362 180 K HA -0.116 4.204 4.320 0.000 0.000 0.200 180 K C 0.425 177.020 176.600 -0.007 0.000 1.046 180 K CA 1.259 57.540 56.287 -0.009 0.000 0.952 180 K CB -0.239 32.257 32.500 -0.006 0.000 0.753 180 K HN 0.323 nan 8.250 nan 0.000 0.466 181 E N 1.208 121.406 120.200 -0.004 0.000 2.463 181 E HA 0.042 4.392 4.350 0.000 0.000 0.191 181 E C -0.686 175.912 176.600 -0.003 0.000 1.083 181 E CA 0.131 56.531 56.400 0.000 0.000 0.872 181 E CB 0.508 30.210 29.700 0.004 0.000 0.966 181 E HN 0.032 nan 8.360 nan 0.000 0.491 182 V N 1.039 120.946 119.914 -0.012 0.000 2.419 182 V HA 0.531 4.651 4.120 0.000 0.000 0.287 182 V C -0.132 175.943 176.094 -0.032 0.000 1.017 182 V CA -1.256 61.032 62.300 -0.020 0.000 0.844 182 V CB 1.375 33.187 31.823 -0.019 0.000 1.011 182 V HN 0.174 nan 8.190 nan 0.000 0.429 183 A N 4.673 127.467 122.820 -0.044 0.000 2.440 183 A HA 0.714 5.034 4.320 0.000 0.000 0.251 183 A C 0.048 177.589 177.584 -0.070 0.000 1.089 183 A CA -0.147 51.854 52.037 -0.059 0.000 0.779 183 A CB 0.708 19.662 19.000 -0.076 0.000 1.022 183 A HN 1.564 nan 8.150 nan 0.000 0.492 184 V N -0.126 119.745 119.914 -0.072 0.000 2.680 184 V HA 0.800 4.920 4.120 0.000 0.000 0.309 184 V C -0.505 175.527 176.094 -0.103 0.000 1.052 184 V CA -0.718 61.534 62.300 -0.081 0.000 0.908 184 V CB 1.964 33.747 31.823 -0.066 0.000 1.001 184 V HN 0.780 nan 8.190 nan 0.000 0.431 185 E N 2.944 123.065 120.200 -0.132 0.000 2.402 185 E HA 0.393 4.743 4.350 0.000 0.000 0.244 185 E C -1.159 175.315 176.600 -0.211 0.000 0.945 185 E CA -0.464 55.839 56.400 -0.161 0.000 0.774 185 E CB 1.403 30.996 29.700 -0.177 0.000 1.296 185 E HN 0.901 nan 8.360 nan 0.000 0.414 186 N N 1.156 119.745 118.700 -0.186 0.000 2.452 186 N HA 0.060 4.800 4.740 0.000 0.000 0.266 186 N C -0.065 175.281 175.510 -0.272 0.000 1.209 186 N CA 0.033 52.953 53.050 -0.217 0.000 0.929 186 N CB 1.051 39.448 38.487 -0.150 0.000 1.063 186 N HN 0.221 nan 8.380 nan 0.000 0.472 187 V N -0.108 119.561 119.914 -0.407 0.000 2.630 187 V HA 0.698 4.818 4.120 0.000 0.000 0.305 187 V C -0.704 175.235 176.094 -0.257 0.000 1.046 187 V CA -0.624 61.434 62.300 -0.403 0.000 0.934 187 V CB 1.964 33.375 31.823 -0.687 0.000 1.003 187 V HN 0.590 nan 8.190 nan 0.000 0.451 188 D N 3.110 123.408 120.400 -0.169 0.000 2.613 188 D HA 0.281 4.921 4.640 0.000 0.000 0.230 188 D C 0.238 176.451 176.300 -0.146 0.000 1.365 188 D CA -0.377 53.531 54.000 -0.153 0.000 0.976 188 D CB 1.279 41.963 40.800 -0.194 0.000 1.415 188 D HN 0.523 nan 8.370 nan 0.000 0.589 189 F N 2.926 122.863 119.950 -0.022 0.000 2.234 189 F HA 0.048 4.575 4.527 0.000 0.000 0.299 189 F C 1.597 177.387 175.800 -0.017 0.000 1.087 189 F CA 0.402 58.391 58.000 -0.018 0.000 1.340 189 F CB -0.710 38.284 39.000 -0.010 0.000 1.031 189 F HN 0.324 nan 8.300 nan 0.000 0.500 190 L N 0.938 121.564 121.223 -0.995 0.000 2.211 190 L HA -0.316 4.024 4.340 0.000 0.000 0.216 190 L C 2.857 179.590 176.870 -0.228 0.000 1.092 190 L CA 1.184 55.624 54.840 -0.666 0.000 0.767 190 L CB -1.113 40.609 42.059 -0.562 0.000 0.894 190 L HN 0.465 nan 8.230 nan 0.000 0.437 191 A N -0.075 122.645 122.820 -0.167 0.000 1.968 191 A HA -0.039 4.281 4.320 0.000 0.000 0.217 191 A C 2.352 179.916 177.584 -0.034 0.000 1.169 191 A CA 1.402 53.381 52.037 -0.097 0.000 0.638 191 A CB -0.855 18.086 19.000 -0.098 0.000 0.812 191 A HN 0.435 nan 8.150 nan 0.000 0.446 192 G N -0.550 108.258 108.800 0.013 0.000 2.650 192 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 192 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 192 G C 1.409 176.343 174.900 0.057 0.000 1.136 192 G CA 0.576 45.702 45.100 0.042 0.000 0.789 192 G HN 0.417 nan 8.290 nan 0.000 0.536 193 L N 0.474 121.732 121.223 0.058 0.000 2.017 193 L HA -0.110 4.230 4.340 0.000 0.000 0.208 193 L C 3.122 180.023 176.870 0.052 0.000 1.073 193 L CA 1.656 56.535 54.840 0.065 0.000 0.745 193 L CB -0.736 41.361 42.059 0.062 0.000 0.894 193 L HN 0.163 nan 8.230 nan 0.000 0.432 194 T N -1.207 113.366 114.554 0.031 0.000 2.777 194 T HA -0.196 4.154 4.350 0.000 0.000 0.266 194 T C 2.002 176.749 174.700 0.078 0.000 1.040 194 T CA 1.091 63.217 62.100 0.042 0.000 1.141 194 T CB -0.167 68.705 68.868 0.007 0.000 0.868 194 T HN 0.210 nan 8.240 nan 0.000 0.444 195 R N 0.256 120.791 120.500 0.058 0.000 2.096 195 R HA -0.028 4.312 4.340 0.000 0.000 0.235 195 R C 2.264 178.644 176.300 0.134 0.000 1.127 195 R CA 1.068 57.217 56.100 0.082 0.000 0.968 195 R CB -0.365 29.962 30.300 0.045 0.000 0.861 195 R HN 0.269 nan 8.270 nan 0.000 0.440 196 L N -0.146 121.136 121.223 0.098 0.000 2.095 196 L HA -0.016 4.324 4.340 0.000 0.000 0.204 196 L C 2.232 179.151 176.870 0.081 0.000 1.080 196 L CA 1.878 56.768 54.840 0.083 0.000 0.759 196 L CB -0.584 41.513 42.059 0.063 0.000 0.914 196 L HN 0.142 nan 8.230 nan 0.000 0.439 197 S N -0.935 114.818 115.700 0.088 0.000 2.374 197 S HA -0.296 4.175 4.470 0.000 0.000 0.227 197 S C 2.096 176.748 174.600 0.088 0.000 1.037 197 S CA 1.905 60.150 58.200 0.075 0.000 1.024 197 S CB -0.721 62.526 63.200 0.078 0.000 0.861 197 S HN 0.539 nan 8.310 nan 0.000 0.456 198 F N 2.281 122.234 119.950 0.005 0.000 2.113 198 F HA 0.141 4.668 4.527 0.000 0.000 0.297 198 F C 2.380 178.184 175.800 0.007 0.000 1.103 198 F CA 1.207 59.210 58.000 0.005 0.000 1.248 198 F CB -1.051 37.951 39.000 0.003 0.000 0.999 198 F HN 0.262 nan 8.300 nan 0.000 0.475 199 A N 0.772 123.631 122.820 0.065 0.000 1.986 199 A HA -0.179 4.141 4.320 0.000 0.000 0.220 199 A C 2.308 179.833 177.584 -0.099 0.000 1.171 199 A CA 2.095 54.121 52.037 -0.017 0.000 0.640 199 A CB -1.184 17.860 19.000 0.073 0.000 0.811 199 A HN 0.553 nan 8.150 nan 0.000 0.451 200 I N -0.803 119.722 120.570 -0.075 0.000 2.188 200 I HA -0.190 3.980 4.170 0.000 0.000 0.237 200 I C 2.389 178.431 176.117 -0.125 0.000 1.073 200 I CA 0.817 62.074 61.300 -0.071 0.000 1.359 200 I CB -0.536 37.445 38.000 -0.032 0.000 1.083 200 I HN 0.288 nan 8.210 nan 0.000 0.412 201 L N 0.865 121.998 121.223 -0.150 0.000 1.987 201 L HA -0.256 4.084 4.340 0.000 0.000 0.230 201 L C 0.359 177.096 176.870 -0.221 0.000 1.089 201 L CA 1.793 56.530 54.840 -0.172 0.000 0.802 201 L CB -1.115 40.841 42.059 -0.172 0.000 0.905 201 L HN 0.470 nan 8.230 nan 0.000 0.441 202 N N 0.026 118.494 118.700 -0.386 0.000 2.527 202 N HA 0.334 5.074 4.740 0.000 0.000 0.236 202 N C -2.312 173.048 175.510 -0.250 0.000 0.999 202 N CA -1.178 51.685 53.050 -0.312 0.000 0.935 202 N CB 0.308 38.563 38.487 -0.386 0.000 1.132 202 N HN 0.063 nan 8.380 nan 0.000 0.511 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.046 63.100 -0.090 0.000 0.800 203 P CB 0.000 31.665 31.700 -0.059 0.000 0.726