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 1ojz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AETKNFTDLV EATKWGNSLI KSAKYSSKDK MAIYNYTKNS SPINTPLRSA DATA SEQUENCE NGDVNKLSEN IQEQVRQLDS TISKSVTPDS VYVYRLLNLD YLSSITGFTR DATA SEQUENCE EDLHMLQQTN NGQYNEALVS KLNNLMNSRI YRENGYSSTQ LVSGAALAGR DATA SEQUENCE PIELKLELPK GTKAAYIDSK ELTAYPGQQE VLLPRGTEYA VGSVKLSDNK DATA SEQUENCE RKIIITAVVF KK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 0.608 120.796 120.200 -0.021 0.000 2.254 2 E HA 0.535 4.938 4.350 0.089 0.000 0.261 2 E C -0.232 176.333 176.600 -0.057 0.000 1.051 2 E CA -0.596 55.783 56.400 -0.034 0.000 0.902 2 E CB 0.050 29.730 29.700 -0.033 0.000 1.168 2 E HN 0.505 nan 8.360 nan 0.000 0.423 3 T N 2.053 116.564 114.554 -0.071 0.000 2.934 3 T HA 0.045 4.448 4.350 0.089 0.000 0.306 3 T C 0.355 174.966 174.700 -0.148 0.000 1.042 3 T CA 0.080 62.111 62.100 -0.115 0.000 1.145 3 T CB 0.241 69.027 68.868 -0.137 0.000 0.982 3 T HN 0.090 nan 8.240 nan 0.000 0.544 4 K N 3.457 123.709 120.400 -0.246 0.000 2.144 4 K HA 0.287 4.661 4.320 0.089 0.000 0.270 4 K C 0.073 176.438 176.600 -0.393 0.000 1.005 4 K CA -0.361 55.644 56.287 -0.470 0.000 0.932 4 K CB 0.984 33.013 32.500 -0.786 0.000 1.021 4 K HN 0.647 nan 8.250 nan 0.000 0.462 5 N N 2.754 121.163 118.700 -0.485 0.000 2.594 5 N HA 0.195 4.988 4.740 0.089 0.000 0.280 5 N C -1.473 173.849 175.510 -0.313 0.000 1.156 5 N CA -0.323 52.607 53.050 -0.200 0.000 0.831 5 N CB 0.562 39.032 38.487 -0.029 0.000 1.379 5 N HN 0.185 nan 8.380 nan 0.000 0.536 6 F N 1.280 121.213 119.950 -0.028 0.000 2.396 6 F HA 0.266 4.844 4.527 0.085 0.000 0.343 6 F C 1.886 177.673 175.800 -0.022 0.000 1.104 6 F CA -0.048 57.926 58.000 -0.042 0.000 1.161 6 F CB 1.799 40.760 39.000 -0.065 0.000 1.146 6 F HN 0.439 nan 8.300 nan 0.000 0.522 7 T N -2.983 111.664 114.554 0.155 0.000 2.986 7 T HA 0.153 4.557 4.350 0.089 0.000 0.264 7 T C -0.258 174.486 174.700 0.073 0.000 0.964 7 T CA -0.235 61.902 62.100 0.062 0.000 0.895 7 T CB -0.193 68.680 68.868 0.008 0.000 1.163 7 T HN 0.405 nan 8.240 nan 0.000 0.517 8 D N 0.631 121.106 120.400 0.125 0.000 2.256 8 D HA 0.488 5.181 4.640 0.089 0.000 0.240 8 D C 1.194 177.546 176.300 0.086 0.000 1.062 8 D CA -0.665 53.392 54.000 0.095 0.000 0.832 8 D CB 1.125 41.985 40.800 0.100 0.000 1.135 8 D HN 0.030 nan 8.370 nan 0.000 0.484 9 L N 3.060 124.313 121.223 0.051 0.000 2.083 9 L HA -0.129 4.264 4.340 0.089 0.000 0.209 9 L C 2.139 179.021 176.870 0.019 0.000 1.083 9 L CA 0.564 55.424 54.840 0.034 0.000 0.752 9 L CB -0.337 41.743 42.059 0.036 0.000 0.899 9 L HN 0.442 nan 8.230 nan 0.000 0.433 10 V N -0.463 119.469 119.914 0.030 0.000 2.343 10 V HA -0.219 3.954 4.120 0.089 0.000 0.247 10 V C 2.543 178.645 176.094 0.014 0.000 1.051 10 V CA 1.567 63.882 62.300 0.026 0.000 1.036 10 V CB -0.461 31.382 31.823 0.034 0.000 0.654 10 V HN 0.422 nan 8.190 nan 0.000 0.451 11 E N 0.356 120.582 120.200 0.044 0.000 2.106 11 E HA -0.143 4.260 4.350 0.089 0.000 0.192 11 E C 2.364 178.869 176.600 -0.159 0.000 0.984 11 E CA 1.430 57.880 56.400 0.082 0.000 0.806 11 E CB -0.444 29.413 29.700 0.262 0.000 0.750 11 E HN 0.577 nan 8.360 nan 0.000 0.458 12 A N 0.874 123.466 122.820 -0.380 0.000 1.873 12 A HA -0.147 4.226 4.320 0.089 0.000 0.215 12 A C 2.478 179.818 177.584 -0.408 0.000 1.186 12 A CA 2.022 53.565 52.037 -0.823 0.000 0.616 12 A CB -0.938 17.793 19.000 -0.449 0.000 0.823 12 A HN 0.217 nan 8.150 nan 0.000 0.442 13 T N -0.332 114.129 114.554 -0.155 0.000 2.684 13 T HA -0.173 4.230 4.350 0.089 0.000 0.267 13 T C 1.998 176.611 174.700 -0.145 0.000 1.036 13 T CA 1.787 63.850 62.100 -0.061 0.000 1.148 13 T CB -0.203 68.692 68.868 0.044 0.000 0.863 13 T HN 0.611 nan 8.240 nan 0.000 0.436 14 K N -0.607 119.739 120.400 -0.089 0.000 2.026 14 K HA -0.170 4.203 4.320 0.089 0.000 0.208 14 K C 2.194 178.748 176.600 -0.078 0.000 1.048 14 K CA 1.511 57.767 56.287 -0.051 0.000 0.929 14 K CB -0.303 32.206 32.500 0.016 0.000 0.713 14 K HN 0.458 nan 8.250 nan 0.000 0.439 15 W N 0.927 122.045 121.300 -0.302 0.000 2.355 15 W HA -0.061 4.633 4.660 0.056 0.000 0.309 15 W C 1.905 178.165 176.519 -0.431 0.000 1.206 15 W CA 2.230 59.407 57.345 -0.279 0.000 1.284 15 W CB -0.674 28.611 29.460 -0.292 0.000 1.145 15 W HN 0.216 nan 8.180 nan 0.000 0.502 16 G N -0.022 108.431 108.800 -0.579 0.000 2.418 16 G HA2 -0.350 3.663 3.960 0.089 0.000 0.217 16 G HA3 -0.350 3.663 3.960 0.089 0.000 0.217 16 G C 1.269 175.736 174.900 -0.722 0.000 1.158 16 G CA 1.265 45.526 45.100 -1.398 0.000 0.771 16 G HN 0.441 nan 8.290 nan 0.000 0.545 17 N N 0.599 119.057 118.700 -0.404 0.000 2.205 17 N HA -0.168 4.625 4.740 0.089 0.000 0.186 17 N C 2.545 177.958 175.510 -0.160 0.000 1.015 17 N CA 1.300 54.276 53.050 -0.124 0.000 0.862 17 N CB -0.073 38.378 38.487 -0.061 0.000 0.986 17 N HN 0.476 nan 8.380 nan 0.000 0.429 18 S N 0.708 116.248 115.700 -0.267 0.000 2.382 18 S HA -0.090 4.433 4.470 0.089 0.000 0.228 18 S C 1.861 176.292 174.600 -0.282 0.000 1.027 18 S CA 0.741 58.780 58.200 -0.268 0.000 0.991 18 S CB -0.364 62.631 63.200 -0.341 0.000 0.823 18 S HN 0.100 nan 8.310 nan 0.000 0.469 19 L N 1.303 122.316 121.223 -0.350 0.000 2.056 19 L HA 0.163 4.556 4.340 0.089 0.000 0.207 19 L C 2.546 179.319 176.870 -0.161 0.000 1.078 19 L CA 1.313 55.997 54.840 -0.260 0.000 0.749 19 L CB -0.654 41.268 42.059 -0.230 0.000 0.901 19 L HN 0.316 nan 8.230 nan 0.000 0.433 20 I N -0.469 120.063 120.570 -0.064 0.000 2.208 20 I HA -0.353 3.870 4.170 0.089 0.000 0.245 20 I C 2.618 178.636 176.117 -0.165 0.000 1.097 20 I CA 1.442 62.726 61.300 -0.027 0.000 1.363 20 I CB -0.323 37.771 38.000 0.157 0.000 1.051 20 I HN 0.304 nan 8.210 nan 0.000 0.413 21 K N 1.014 121.339 120.400 -0.125 0.000 2.057 21 K HA -0.192 4.181 4.320 0.089 0.000 0.207 21 K C 2.272 178.776 176.600 -0.160 0.000 1.049 21 K CA 1.919 58.133 56.287 -0.122 0.000 0.931 21 K CB -0.072 32.371 32.500 -0.095 0.000 0.714 21 K HN 0.371 nan 8.250 nan 0.000 0.440 22 S N 0.044 115.636 115.700 -0.180 0.000 2.423 22 S HA -0.030 4.493 4.470 0.089 0.000 0.231 22 S C 2.117 176.587 174.600 -0.216 0.000 1.014 22 S CA 0.715 58.812 58.200 -0.171 0.000 0.965 22 S CB -0.126 62.977 63.200 -0.161 0.000 0.785 22 S HN 0.396 nan 8.310 nan 0.000 0.495 23 A N 2.038 124.651 122.820 -0.345 0.000 1.898 23 A HA 0.083 4.456 4.320 0.089 0.000 0.216 23 A C 1.169 178.483 177.584 -0.450 0.000 1.181 23 A CA 1.157 52.869 52.037 -0.541 0.000 0.620 23 A CB -0.690 17.559 19.000 -1.251 0.000 0.819 23 A HN 0.576 nan 8.150 nan 0.000 0.442 24 K N -1.287 118.893 120.400 -0.368 0.000 3.244 24 K HA -0.193 4.180 4.320 0.089 0.000 0.270 24 K C -1.210 175.331 176.600 -0.099 0.000 1.016 24 K CA 0.488 56.669 56.287 -0.175 0.000 0.754 24 K CB -2.069 30.367 32.500 -0.106 0.000 1.326 24 K HN 0.672 nan 8.250 nan 0.000 0.465 25 Y N 0.715 121.016 120.300 0.001 0.000 2.597 25 Y HA -0.055 4.543 4.550 0.079 0.000 0.336 25 Y C 1.688 177.589 175.900 0.002 0.000 1.216 25 Y CA 0.207 58.310 58.100 0.004 0.000 1.463 25 Y CB 0.575 39.040 38.460 0.010 0.000 1.303 25 Y HN 0.351 nan 8.280 nan 0.000 0.576 26 S N -0.167 115.644 115.700 0.185 0.000 2.758 26 S HA 0.185 4.708 4.470 0.089 0.000 0.292 26 S C 1.148 175.790 174.600 0.069 0.000 1.131 26 S CA -0.279 57.977 58.200 0.093 0.000 0.997 26 S CB 1.248 64.487 63.200 0.065 0.000 1.111 26 S HN 0.742 nan 8.310 nan 0.000 0.552 27 S N 0.580 116.301 115.700 0.035 0.000 2.399 27 S HA -0.087 4.436 4.470 0.089 0.000 0.231 27 S C 1.566 176.167 174.600 0.002 0.000 1.022 27 S CA 0.558 58.764 58.200 0.010 0.000 0.983 27 S CB -0.552 62.648 63.200 0.001 0.000 0.803 27 S HN 0.626 nan 8.310 nan 0.000 0.480 28 K N 1.367 121.775 120.400 0.013 0.000 2.148 28 K HA -0.025 4.348 4.320 0.089 0.000 0.204 28 K C 1.607 178.205 176.600 -0.004 0.000 1.050 28 K CA 1.260 57.551 56.287 0.008 0.000 0.942 28 K CB -0.501 32.009 32.500 0.017 0.000 0.724 28 K HN 0.500 nan 8.250 nan 0.000 0.446 29 D N 0.946 121.350 120.400 0.007 0.000 2.097 29 D HA -0.103 4.590 4.640 0.089 0.000 0.197 29 D C 1.818 178.021 176.300 -0.161 0.000 0.984 29 D CA 1.051 55.025 54.000 -0.044 0.000 0.826 29 D CB 0.060 40.910 40.800 0.083 0.000 0.973 29 D HN 0.200 nan 8.370 nan 0.000 0.460 30 K N 0.423 120.750 120.400 -0.122 0.000 2.103 30 K HA -0.104 4.269 4.320 0.089 0.000 0.207 30 K C 2.180 178.751 176.600 -0.048 0.000 1.048 30 K CA 0.778 56.992 56.287 -0.122 0.000 0.930 30 K CB -0.123 32.342 32.500 -0.058 0.000 0.716 30 K HN 0.121 nan 8.250 nan 0.000 0.444 31 M N 0.551 120.134 119.600 -0.029 0.000 2.132 31 M HA -0.144 4.389 4.480 0.089 0.000 0.263 31 M C 2.177 178.497 176.300 0.033 0.000 1.065 31 M CA 1.562 56.867 55.300 0.008 0.000 1.122 31 M CB -0.070 32.528 32.600 -0.004 0.000 1.365 31 M HN 0.200 nan 8.290 nan 0.000 0.411 32 A N 0.752 123.565 122.820 -0.012 0.000 1.877 32 A HA -0.140 4.233 4.320 0.089 0.000 0.216 32 A C 1.953 179.521 177.584 -0.026 0.000 1.186 32 A CA 1.673 53.696 52.037 -0.023 0.000 0.620 32 A CB -0.958 18.005 19.000 -0.061 0.000 0.822 32 A HN 0.594 nan 8.150 nan 0.000 0.443 33 I N -2.302 118.222 120.570 -0.076 0.000 2.142 33 I HA -0.262 3.961 4.170 0.089 0.000 0.240 33 I C 2.477 178.607 176.117 0.021 0.000 1.078 33 I CA 1.852 63.105 61.300 -0.077 0.000 1.343 33 I CB -0.521 37.365 38.000 -0.189 0.000 1.046 33 I HN 0.490 nan 8.210 nan 0.000 0.405 34 Y N 2.302 122.565 120.300 -0.062 0.000 2.097 34 Y HA -0.324 4.283 4.550 0.096 0.000 0.282 34 Y C 2.515 178.411 175.900 -0.005 0.000 1.152 34 Y CA 1.962 60.041 58.100 -0.036 0.000 1.136 34 Y CB -0.334 38.094 38.460 -0.052 0.000 0.975 34 Y HN 0.195 nan 8.280 nan 0.000 0.498 35 N N -0.869 117.931 118.700 0.165 0.000 2.205 35 N HA -0.240 4.553 4.740 0.089 0.000 0.186 35 N C 1.644 177.163 175.510 0.014 0.000 1.015 35 N CA 1.551 54.656 53.050 0.092 0.000 0.862 35 N CB -0.811 37.736 38.487 0.100 0.000 0.986 35 N HN 0.526 nan 8.380 nan 0.000 0.429 36 Y N 1.752 121.999 120.300 -0.088 0.000 2.184 36 Y HA -0.173 4.413 4.550 0.060 0.000 0.290 36 Y C 2.644 178.482 175.900 -0.104 0.000 1.129 36 Y CA 1.969 60.002 58.100 -0.113 0.000 1.144 36 Y CB -0.707 37.641 38.460 -0.187 0.000 0.995 36 Y HN 0.173 nan 8.280 nan 0.000 0.513 37 T N -1.731 112.766 114.554 -0.096 0.000 2.833 37 T HA -0.194 4.209 4.350 0.089 0.000 0.269 37 T C 1.958 176.601 174.700 -0.094 0.000 1.054 37 T CA 1.657 63.683 62.100 -0.123 0.000 1.135 37 T CB -0.343 68.472 68.868 -0.088 0.000 0.869 37 T HN 0.318 nan 8.240 nan 0.000 0.466 38 K N 1.241 121.542 120.400 -0.166 0.000 2.137 38 K HA 0.047 4.420 4.320 0.089 0.000 0.202 38 K C 0.410 176.980 176.600 -0.050 0.000 1.052 38 K CA 0.745 56.988 56.287 -0.073 0.000 0.961 38 K CB 0.142 32.537 32.500 -0.175 0.000 0.741 38 K HN 0.406 nan 8.250 nan 0.000 0.452 39 N N 0.156 118.784 118.700 -0.121 0.000 2.751 39 N HA 0.023 4.816 4.740 0.089 0.000 0.234 39 N C -0.391 175.003 175.510 -0.194 0.000 1.403 39 N CA -0.131 52.851 53.050 -0.114 0.000 0.747 39 N CB 1.113 39.573 38.487 -0.045 0.000 1.326 39 N HN 0.010 nan 8.380 nan 0.000 0.532 40 S N -0.191 115.299 115.700 -0.350 0.000 2.503 40 S HA -0.039 4.484 4.470 0.089 0.000 0.217 40 S C 1.809 176.295 174.600 -0.189 0.000 0.999 40 S CA 0.702 58.585 58.200 -0.528 0.000 0.914 40 S CB -0.262 62.209 63.200 -1.214 0.000 0.782 40 S HN 0.426 nan 8.310 nan 0.000 0.520 41 S N 3.368 118.999 115.700 -0.115 0.000 2.383 41 S HA -0.001 4.522 4.470 0.089 0.000 0.229 41 S C -0.755 173.853 174.600 0.014 0.000 1.030 41 S CA 1.119 59.300 58.200 -0.032 0.000 1.002 41 S CB -2.048 61.134 63.200 -0.029 0.000 0.829 41 S HN 0.441 nan 8.310 nan 0.000 0.467 42 P HA 0.069 nan 4.420 nan 0.000 0.221 42 P C 1.123 178.469 177.300 0.077 0.000 1.145 42 P CA 0.920 64.043 63.100 0.039 0.000 0.795 42 P CB -0.060 31.658 31.700 0.031 0.000 0.775 43 I N -0.899 119.741 120.570 0.118 0.000 2.899 43 I HA -0.064 4.160 4.170 0.089 0.000 0.257 43 I C 2.217 178.471 176.117 0.228 0.000 1.115 43 I CA 0.774 62.194 61.300 0.201 0.000 1.451 43 I CB -0.468 37.725 38.000 0.323 0.000 1.251 43 I HN -0.009 nan 8.210 nan 0.000 0.456 44 N N 0.274 119.128 118.700 0.257 0.000 2.331 44 N HA -0.123 4.670 4.740 0.089 0.000 0.180 44 N C 1.465 177.051 175.510 0.127 0.000 1.019 44 N CA 1.333 54.521 53.050 0.230 0.000 0.881 44 N CB -0.261 38.392 38.487 0.277 0.000 0.972 44 N HN 0.145 nan 8.380 nan 0.000 0.435 45 T N 1.839 116.448 114.554 0.093 0.000 2.674 45 T HA -0.037 4.366 4.350 0.089 0.000 0.265 45 T C -0.763 173.972 174.700 0.059 0.000 1.039 45 T CA 1.373 63.511 62.100 0.064 0.000 1.150 45 T CB -0.983 67.912 68.868 0.045 0.000 0.864 45 T HN 0.375 nan 8.240 nan 0.000 0.427 46 P HA 0.025 nan 4.420 nan 0.000 0.218 46 P C 1.658 178.987 177.300 0.049 0.000 1.149 46 P CA 0.862 63.993 63.100 0.051 0.000 0.817 46 P CB -0.184 31.548 31.700 0.054 0.000 0.785 47 L N -0.565 120.696 121.223 0.062 0.000 2.017 47 L HA -0.109 4.284 4.340 0.089 0.000 0.208 47 L C 3.037 179.925 176.870 0.031 0.000 1.073 47 L CA 1.581 56.446 54.840 0.041 0.000 0.745 47 L CB -0.532 41.551 42.059 0.040 0.000 0.894 47 L HN -0.123 nan 8.230 nan 0.000 0.432 48 R N -0.895 119.632 120.500 0.045 0.000 2.115 48 R HA -0.096 4.297 4.340 0.089 0.000 0.230 48 R C 2.357 178.676 176.300 0.032 0.000 1.111 48 R CA 1.376 57.501 56.100 0.041 0.000 0.976 48 R CB -0.212 30.121 30.300 0.055 0.000 0.870 48 R HN 0.231 nan 8.270 nan 0.000 0.445 49 S N -0.019 115.700 115.700 0.032 0.000 2.447 49 S HA -0.030 4.493 4.470 0.089 0.000 0.233 49 S C 1.130 175.741 174.600 0.018 0.000 1.006 49 S CA 1.088 59.303 58.200 0.025 0.000 0.957 49 S CB 0.379 63.594 63.200 0.026 0.000 0.773 49 S HN 0.414 nan 8.310 nan 0.000 0.507 50 A N 1.009 123.839 122.820 0.017 0.000 2.705 50 A HA 0.476 4.849 4.320 0.089 0.000 0.294 50 A C 0.316 177.903 177.584 0.005 0.000 1.039 50 A CA -0.706 51.337 52.037 0.011 0.000 1.005 50 A CB -0.012 18.995 19.000 0.012 0.000 1.192 50 A HN 0.220 nan 8.150 nan 0.000 0.513 51 N N -0.562 118.141 118.700 0.005 0.000 1.527 51 N HA -0.212 4.581 4.740 0.089 0.000 0.109 51 N C 1.036 176.540 175.510 -0.010 0.000 0.829 51 N CA 1.757 54.806 53.050 -0.002 0.000 0.846 51 N CB -1.088 37.394 38.487 -0.008 0.000 0.864 51 N HN 0.660 nan 8.380 nan 0.000 0.691 52 G N -0.239 108.548 108.800 -0.021 0.000 3.279 52 G HA2 0.005 4.018 3.960 0.089 0.000 0.230 52 G HA3 0.005 4.018 3.960 0.089 0.000 0.230 52 G C -0.137 174.747 174.900 -0.026 0.000 1.230 52 G CA 0.203 45.282 45.100 -0.035 0.000 0.891 52 G HN 0.487 nan 8.290 nan 0.000 0.518 53 D N 0.848 121.240 120.400 -0.014 0.000 2.435 53 D HA 0.076 4.769 4.640 0.089 0.000 0.230 53 D C 1.446 177.747 176.300 0.001 0.000 1.215 53 D CA -0.243 53.753 54.000 -0.007 0.000 0.947 53 D CB 1.220 42.017 40.800 -0.004 0.000 1.048 53 D HN -0.047 nan 8.370 nan 0.000 0.512 54 V N 4.645 124.559 119.914 0.001 0.000 2.720 54 V HA -0.173 4.000 4.120 0.089 0.000 0.256 54 V C 1.504 177.607 176.094 0.016 0.000 1.082 54 V CA 1.343 63.650 62.300 0.013 0.000 1.101 54 V CB -0.280 31.552 31.823 0.015 0.000 0.693 54 V HN 0.490 nan 8.190 nan 0.000 0.479 55 N N 0.281 118.987 118.700 0.010 0.000 2.512 55 N HA -0.064 4.730 4.740 0.089 0.000 0.183 55 N C 1.394 176.911 175.510 0.011 0.000 1.073 55 N CA 0.802 53.859 53.050 0.010 0.000 0.911 55 N CB -0.055 38.436 38.487 0.006 0.000 0.964 55 N HN 0.577 nan 8.380 nan 0.000 0.447 56 K N 0.219 120.626 120.400 0.012 0.000 2.374 56 K HA 0.227 4.601 4.320 0.089 0.000 0.196 56 K C 0.433 177.044 176.600 0.018 0.000 1.023 56 K CA -0.016 56.279 56.287 0.013 0.000 1.103 56 K CB 0.640 33.146 32.500 0.011 0.000 0.848 56 K HN 0.054 nan 8.250 nan 0.000 0.528 57 L N 1.366 122.603 121.223 0.022 0.000 2.439 57 L HA 0.166 4.559 4.340 0.089 0.000 0.259 57 L C 0.799 177.685 176.870 0.027 0.000 1.129 57 L CA -0.702 54.155 54.840 0.028 0.000 0.803 57 L CB 1.080 43.162 42.059 0.038 0.000 1.161 57 L HN 0.051 nan 8.230 nan 0.000 0.462 58 S N -0.319 115.399 115.700 0.029 0.000 2.584 58 S HA 0.060 4.583 4.470 0.089 0.000 0.270 58 S C 0.828 175.445 174.600 0.028 0.000 1.346 58 S CA -0.694 57.521 58.200 0.026 0.000 1.018 58 S CB 1.059 64.275 63.200 0.026 0.000 0.899 58 S HN 0.558 nan 8.310 nan 0.000 0.542 59 E N 2.250 122.465 120.200 0.024 0.000 2.085 59 E HA -0.201 4.202 4.350 0.089 0.000 0.194 59 E C 2.089 178.706 176.600 0.028 0.000 0.994 59 E CA 1.641 58.055 56.400 0.024 0.000 0.801 59 E CB -0.701 29.011 29.700 0.020 0.000 0.743 59 E HN 0.885 nan 8.360 nan 0.000 0.453 60 N N 1.174 119.891 118.700 0.029 0.000 2.104 60 N HA -0.171 4.622 4.740 0.089 0.000 0.190 60 N C 1.757 177.292 175.510 0.041 0.000 1.024 60 N CA 1.123 54.192 53.050 0.032 0.000 0.853 60 N CB -0.446 38.058 38.487 0.029 0.000 1.008 60 N HN 0.133 nan 8.380 nan 0.000 0.424 61 I N 1.627 122.225 120.570 0.046 0.000 2.315 61 I HA -0.125 4.098 4.170 0.089 0.000 0.248 61 I C 2.487 178.643 176.117 0.066 0.000 1.117 61 I CA 0.854 62.191 61.300 0.061 0.000 1.404 61 I CB -1.145 36.894 38.000 0.065 0.000 1.071 61 I HN 0.254 nan 8.210 nan 0.000 0.419 62 Q N 0.284 120.115 119.800 0.052 0.000 2.084 62 Q HA -0.247 4.146 4.340 0.089 0.000 0.202 62 Q C 2.114 178.144 176.000 0.050 0.000 0.978 62 Q CA 1.577 57.409 55.803 0.049 0.000 0.844 62 Q CB -0.159 28.601 28.738 0.036 0.000 0.898 62 Q HN 0.552 nan 8.270 nan 0.000 0.426 63 E N 1.049 121.275 120.200 0.043 0.000 2.077 63 E HA -0.225 4.178 4.350 0.089 0.000 0.193 63 E C 1.976 178.602 176.600 0.044 0.000 0.989 63 E CA 1.041 57.464 56.400 0.039 0.000 0.800 63 E CB 0.144 29.863 29.700 0.031 0.000 0.746 63 E HN 0.354 nan 8.360 nan 0.000 0.452 64 Q N -0.231 119.600 119.800 0.051 0.000 2.119 64 Q HA -0.123 4.271 4.340 0.089 0.000 0.201 64 Q C 2.274 178.313 176.000 0.064 0.000 0.972 64 Q CA 1.337 57.170 55.803 0.051 0.000 0.847 64 Q CB 0.184 28.958 28.738 0.061 0.000 0.903 64 Q HN 0.208 nan 8.270 nan 0.000 0.433 65 V N 0.720 120.695 119.914 0.101 0.000 2.307 65 V HA -0.246 3.927 4.120 0.089 0.000 0.245 65 V C 2.176 178.348 176.094 0.130 0.000 1.045 65 V CA 1.698 64.096 62.300 0.164 0.000 1.024 65 V CB -0.410 31.507 31.823 0.156 0.000 0.651 65 V HN 0.288 nan 8.190 nan 0.000 0.449 66 R N -0.351 120.198 120.500 0.081 0.000 2.105 66 R HA -0.240 4.153 4.340 0.089 0.000 0.239 66 R C 2.385 178.719 176.300 0.056 0.000 1.135 66 R CA 1.823 57.960 56.100 0.063 0.000 0.967 66 R CB -0.328 29.998 30.300 0.044 0.000 0.861 66 R HN 0.483 nan 8.270 nan 0.000 0.442 67 Q N 1.089 120.916 119.800 0.044 0.000 2.020 67 Q HA -0.157 4.236 4.340 0.089 0.000 0.202 67 Q C 1.887 177.895 176.000 0.013 0.000 0.982 67 Q CA 1.491 57.310 55.803 0.027 0.000 0.838 67 Q CB -0.412 28.335 28.738 0.016 0.000 0.899 67 Q HN 0.236 nan 8.270 nan 0.000 0.423 68 L N 0.703 121.917 121.223 -0.015 0.000 2.131 68 L HA -0.123 4.270 4.340 0.089 0.000 0.210 68 L C 1.356 178.232 176.870 0.010 0.000 1.092 68 L CA 1.985 56.765 54.840 -0.100 0.000 0.759 68 L CB -0.746 41.100 42.059 -0.354 0.000 0.903 68 L HN 0.214 nan 8.230 nan 0.000 0.435 69 D N -1.230 119.242 120.400 0.120 0.000 2.104 69 D HA -0.198 4.495 4.640 0.089 0.000 0.194 69 D C 2.378 178.731 176.300 0.089 0.000 0.994 69 D CA 1.540 55.629 54.000 0.148 0.000 0.830 69 D CB -0.237 40.632 40.800 0.116 0.000 0.959 69 D HN 0.375 nan 8.370 nan 0.000 0.452 70 S N -0.688 115.052 115.700 0.066 0.000 2.382 70 S HA -0.134 4.389 4.470 0.089 0.000 0.228 70 S C 1.940 176.583 174.600 0.072 0.000 1.027 70 S CA 1.754 59.989 58.200 0.059 0.000 0.991 70 S CB -0.308 62.921 63.200 0.048 0.000 0.823 70 S HN 0.218 nan 8.310 nan 0.000 0.469 71 T N 2.358 116.953 114.554 0.068 0.000 2.737 71 T HA 0.051 4.454 4.350 0.089 0.000 0.265 71 T C 1.731 176.527 174.700 0.160 0.000 1.038 71 T CA 1.497 63.665 62.100 0.112 0.000 1.144 71 T CB -0.374 68.508 68.868 0.023 0.000 0.866 71 T HN 0.394 nan 8.240 nan 0.000 0.434 72 I N 2.044 122.672 120.570 0.097 0.000 2.226 72 I HA -0.181 4.042 4.170 0.089 0.000 0.245 72 I C 2.643 178.826 176.117 0.110 0.000 1.100 72 I CA 1.403 62.770 61.300 0.111 0.000 1.374 72 I CB -0.457 37.600 38.000 0.095 0.000 1.057 72 I HN 0.310 nan 8.210 nan 0.000 0.413 73 S N 0.293 116.047 115.700 0.090 0.000 2.595 73 S HA -0.100 4.423 4.470 0.089 0.000 0.235 73 S C 1.673 176.304 174.600 0.051 0.000 0.974 73 S CA 0.562 58.802 58.200 0.067 0.000 0.942 73 S CB -0.422 62.812 63.200 0.056 0.000 0.766 73 S HN 0.415 nan 8.310 nan 0.000 0.536 74 K N 1.490 121.929 120.400 0.065 0.000 2.486 74 K HA 0.071 4.444 4.320 0.089 0.000 0.194 74 K C 0.373 176.951 176.600 -0.037 0.000 1.033 74 K CA 0.649 56.947 56.287 0.018 0.000 1.004 74 K CB 0.051 32.570 32.500 0.031 0.000 0.798 74 K HN 0.631 nan 8.250 nan 0.000 0.495 75 S N -0.529 115.166 115.700 -0.007 0.000 2.564 75 S HA 0.582 5.105 4.470 0.089 0.000 0.274 75 S C -0.525 174.073 174.600 -0.003 0.000 1.124 75 S CA -1.040 57.136 58.200 -0.040 0.000 0.869 75 S CB 1.969 65.130 63.200 -0.064 0.000 1.105 75 S HN -0.055 nan 8.310 nan 0.000 0.472 76 V N -1.309 118.589 119.914 -0.027 0.000 3.102 76 V HA 0.876 5.049 4.120 0.089 0.000 0.312 76 V C 0.128 176.211 176.094 -0.018 0.000 1.135 76 V CA -0.647 61.656 62.300 0.003 0.000 1.022 76 V CB 1.133 32.961 31.823 0.008 0.000 1.056 76 V HN 1.217 nan 8.190 nan 0.000 0.436 77 T N 0.251 114.836 114.554 0.051 0.000 2.888 77 T HA 0.362 4.765 4.350 0.089 0.000 0.301 77 T C -1.312 173.431 174.700 0.071 0.000 1.001 77 T CA -0.628 61.537 62.100 0.108 0.000 1.147 77 T CB 0.989 70.017 68.868 0.268 0.000 0.931 77 T HN 0.791 nan 8.240 nan 0.000 0.541 78 P HA 0.178 nan 4.420 nan 0.000 0.240 78 P C -0.263 177.135 177.300 0.163 0.000 1.190 78 P CA 0.451 63.567 63.100 0.027 0.000 0.781 78 P CB 0.494 32.126 31.700 -0.114 0.000 0.931 79 D N -1.168 119.428 120.400 0.327 0.000 2.570 79 D HA 0.129 4.822 4.640 0.089 0.000 0.244 79 D C -0.667 175.744 176.300 0.184 0.000 1.178 79 D CA -0.464 53.689 54.000 0.255 0.000 0.881 79 D CB 2.219 43.203 40.800 0.308 0.000 1.453 79 D HN -0.216 nan 8.370 nan 0.000 0.447 80 S N 0.196 115.926 115.700 0.050 0.000 2.564 80 S HA 0.439 4.962 4.470 0.089 0.000 0.278 80 S C -0.439 174.101 174.600 -0.099 0.000 1.333 80 S CA -0.227 57.948 58.200 -0.041 0.000 1.048 80 S CB 0.692 63.836 63.200 -0.094 0.000 0.900 80 S HN 0.336 nan 8.310 nan 0.000 0.505 81 V N 4.839 124.649 119.914 -0.174 0.000 3.167 81 V HA 0.494 4.667 4.120 0.089 0.000 0.293 81 V C -2.241 173.678 176.094 -0.292 0.000 1.379 81 V CA -0.820 61.338 62.300 -0.236 0.000 1.019 81 V CB 1.849 33.530 31.823 -0.236 0.000 1.115 81 V HN 0.972 nan 8.190 nan 0.000 0.442 82 Y N 3.919 124.112 120.300 -0.179 0.000 2.323 82 Y HA 0.707 5.305 4.550 0.081 0.000 0.331 82 Y C 0.374 176.124 175.900 -0.250 0.000 1.092 82 Y CA -0.060 57.888 58.100 -0.253 0.000 1.150 82 Y CB 1.978 40.256 38.460 -0.305 0.000 1.200 82 Y HN 0.682 nan 8.280 nan 0.000 0.472 83 V N 0.359 120.172 119.914 -0.169 0.000 2.914 83 V HA 0.603 4.776 4.120 0.089 0.000 0.314 83 V C -1.664 174.220 176.094 -0.351 0.000 1.084 83 V CA -1.393 60.850 62.300 -0.095 0.000 0.963 83 V CB 1.869 33.707 31.823 0.024 0.000 1.025 83 V HN 0.549 nan 8.190 nan 0.000 0.432 84 Y N 1.413 121.727 120.300 0.023 0.000 2.341 84 Y HA 0.697 5.295 4.550 0.080 0.000 0.338 84 Y C 0.373 176.239 175.900 -0.056 0.000 0.965 84 Y CA -0.663 57.420 58.100 -0.029 0.000 1.108 84 Y CB 1.886 40.326 38.460 -0.034 0.000 1.180 84 Y HN 0.717 nan 8.280 nan 0.000 0.458 85 R N 3.770 124.266 120.500 -0.006 0.000 2.247 85 R HA 0.471 4.865 4.340 0.089 0.000 0.329 85 R C -1.677 174.568 176.300 -0.092 0.000 1.014 85 R CA -0.780 55.280 56.100 -0.067 0.000 0.907 85 R CB 0.281 30.487 30.300 -0.156 0.000 1.146 85 R HN 0.594 nan 8.270 nan 0.000 0.499 86 L N 5.745 126.934 121.223 -0.056 0.000 2.319 86 L HA 0.374 4.767 4.340 0.089 0.000 0.280 86 L C -0.363 176.441 176.870 -0.109 0.000 1.099 86 L CA 0.339 55.134 54.840 -0.075 0.000 0.828 86 L CB 1.096 43.127 42.059 -0.047 0.000 1.150 86 L HN 0.520 nan 8.230 nan 0.000 0.442 87 L N 2.849 123.986 121.223 -0.144 0.000 2.327 87 L HA 0.591 4.984 4.340 0.089 0.000 0.258 87 L C -0.175 176.647 176.870 -0.081 0.000 1.024 87 L CA -0.935 53.821 54.840 -0.140 0.000 0.825 87 L CB 1.858 43.743 42.059 -0.290 0.000 1.386 87 L HN 0.495 nan 8.230 nan 0.000 0.417 88 N N 0.273 118.959 118.700 -0.024 0.000 2.458 88 N HA 0.382 5.175 4.740 0.089 0.000 0.271 88 N C 0.817 176.352 175.510 0.042 0.000 1.210 88 N CA -0.557 52.499 53.050 0.010 0.000 0.978 88 N CB 1.489 39.991 38.487 0.026 0.000 1.206 88 N HN 0.540 nan 8.380 nan 0.000 0.536 89 L N 0.338 121.590 121.223 0.049 0.000 2.353 89 L HA -0.171 4.223 4.340 0.089 0.000 0.220 89 L C 1.538 178.468 176.870 0.100 0.000 1.133 89 L CA 0.861 55.742 54.840 0.068 0.000 0.798 89 L CB -0.528 41.584 42.059 0.088 0.000 0.922 89 L HN 0.572 nan 8.230 nan 0.000 0.445 90 D N -0.439 120.019 120.400 0.097 0.000 2.221 90 D HA -0.321 4.372 4.640 0.089 0.000 0.204 90 D C 1.985 178.342 176.300 0.096 0.000 0.982 90 D CA 1.098 55.151 54.000 0.090 0.000 0.857 90 D CB -0.648 40.197 40.800 0.075 0.000 0.934 90 D HN 0.440 nan 8.370 nan 0.000 0.475 91 Y N 1.466 121.759 120.300 -0.012 0.000 2.193 91 Y HA -0.135 4.472 4.550 0.096 0.000 0.285 91 Y C 1.977 177.851 175.900 -0.044 0.000 1.166 91 Y CA 1.395 59.477 58.100 -0.029 0.000 1.181 91 Y CB -0.331 38.096 38.460 -0.055 0.000 0.976 91 Y HN -0.039 nan 8.280 nan 0.000 0.520 92 L N 0.304 121.477 121.223 -0.083 0.000 2.456 92 L HA -0.132 4.262 4.340 0.089 0.000 0.224 92 L C 2.463 179.282 176.870 -0.085 0.000 1.148 92 L CA 1.083 55.808 54.840 -0.191 0.000 0.825 92 L CB -0.753 41.220 42.059 -0.144 0.000 0.937 92 L HN 0.368 nan 8.230 nan 0.000 0.450 93 S N -1.171 114.511 115.700 -0.031 0.000 2.507 93 S HA -0.115 4.408 4.470 0.089 0.000 0.235 93 S C 1.887 176.470 174.600 -0.029 0.000 0.988 93 S CA 0.797 59.010 58.200 0.021 0.000 0.944 93 S CB -0.333 62.886 63.200 0.032 0.000 0.762 93 S HN 0.514 nan 8.310 nan 0.000 0.526 94 S N 0.592 116.211 115.700 -0.135 0.000 2.605 94 S HA 0.357 4.880 4.470 0.089 0.000 0.217 94 S C 0.334 174.872 174.600 -0.104 0.000 0.958 94 S CA -0.612 57.510 58.200 -0.131 0.000 0.919 94 S CB -0.427 62.649 63.200 -0.206 0.000 0.780 94 S HN 0.376 nan 8.310 nan 0.000 0.507 95 I N 3.116 123.629 120.570 -0.096 0.000 2.321 95 I HA 0.285 4.508 4.170 0.089 0.000 0.291 95 I C 0.166 176.328 176.117 0.076 0.000 0.998 95 I CA -0.291 60.998 61.300 -0.019 0.000 1.227 95 I CB 0.636 38.567 38.000 -0.114 0.000 1.368 95 I HN 0.045 nan 8.210 nan 0.000 0.466 96 T N 5.318 119.928 114.554 0.094 0.000 2.888 96 T HA 0.369 4.772 4.350 0.089 0.000 0.301 96 T C 1.166 175.931 174.700 0.107 0.000 1.001 96 T CA 0.937 63.088 62.100 0.084 0.000 1.147 96 T CB 0.895 69.799 68.868 0.059 0.000 0.931 96 T HN 1.026 nan 8.240 nan 0.000 0.541 97 G N 2.751 111.614 108.800 0.105 0.000 2.254 97 G HA2 -0.226 3.787 3.960 0.089 0.000 0.225 97 G HA3 -0.226 3.787 3.960 0.089 0.000 0.225 97 G C 0.014 175.014 174.900 0.166 0.000 1.003 97 G CA -0.550 44.618 45.100 0.113 0.000 0.622 97 G HN 0.651 nan 8.290 nan 0.000 0.507 98 F N 4.310 124.269 119.950 0.016 0.000 2.375 98 F HA 0.571 5.153 4.527 0.092 0.000 0.362 98 F C 1.307 177.117 175.800 0.016 0.000 1.129 98 F CA -0.016 57.994 58.000 0.016 0.000 1.154 98 F CB 0.628 39.633 39.000 0.009 0.000 1.205 98 F HN 0.296 nan 8.300 nan 0.000 0.513 99 T N 1.842 116.270 114.554 -0.210 0.000 2.813 99 T HA 0.152 4.555 4.350 0.089 0.000 0.297 99 T C 1.408 176.001 174.700 -0.179 0.000 1.036 99 T CA -0.640 61.369 62.100 -0.152 0.000 1.044 99 T CB 1.130 69.918 68.868 -0.133 0.000 0.993 99 T HN 0.674 nan 8.240 nan 0.000 0.535 100 R N 0.691 121.144 120.500 -0.079 0.000 2.127 100 R HA -0.124 4.270 4.340 0.089 0.000 0.238 100 R C 2.089 178.358 176.300 -0.053 0.000 1.134 100 R CA 1.989 58.064 56.100 -0.041 0.000 0.975 100 R CB -0.948 29.336 30.300 -0.026 0.000 0.865 100 R HN 0.845 nan 8.270 nan 0.000 0.447 101 E N 0.250 120.397 120.200 -0.088 0.000 2.152 101 E HA -0.102 4.301 4.350 0.089 0.000 0.192 101 E C 1.165 177.704 176.600 -0.100 0.000 0.983 101 E CA 1.481 57.851 56.400 -0.050 0.000 0.818 101 E CB -0.157 29.507 29.700 -0.060 0.000 0.758 101 E HN 0.377 nan 8.360 nan 0.000 0.467 102 D N -0.025 120.178 120.400 -0.329 0.000 2.117 102 D HA -0.167 4.526 4.640 0.089 0.000 0.197 102 D C 1.928 177.978 176.300 -0.416 0.000 0.987 102 D CA 0.840 54.483 54.000 -0.595 0.000 0.829 102 D CB -0.228 39.674 40.800 -1.496 0.000 0.961 102 D HN 0.216 nan 8.370 nan 0.000 0.460 103 L N 0.441 121.496 121.223 -0.280 0.000 2.056 103 L HA -0.145 4.248 4.340 0.089 0.000 0.207 103 L C 2.305 179.246 176.870 0.119 0.000 1.078 103 L CA 1.806 56.724 54.840 0.130 0.000 0.749 103 L CB -0.791 41.384 42.059 0.193 0.000 0.901 103 L HN 0.026 nan 8.230 nan 0.000 0.433 104 H N -0.875 118.194 119.070 -0.003 0.000 2.319 104 H HA -0.209 4.400 4.556 0.088 0.000 0.297 104 H C 2.010 177.352 175.328 0.023 0.000 1.097 104 H CA 2.697 58.752 56.048 0.011 0.000 1.285 104 H CB 0.013 29.766 29.762 -0.015 0.000 1.368 104 H HN 0.223 nan 8.280 nan 0.000 0.495 105 M N -0.499 119.077 119.600 -0.039 0.000 2.175 105 M HA -0.067 4.466 4.480 0.089 0.000 0.264 105 M C 2.366 178.663 176.300 -0.006 0.000 1.063 105 M CA 0.780 56.038 55.300 -0.069 0.000 1.119 105 M CB -1.068 31.532 32.600 -0.000 0.000 1.377 105 M HN 0.374 nan 8.290 nan 0.000 0.415 106 L N 1.006 122.284 121.223 0.092 0.000 2.079 106 L HA -0.198 4.195 4.340 0.089 0.000 0.210 106 L C 2.231 179.239 176.870 0.229 0.000 1.081 106 L CA 1.889 56.866 54.840 0.228 0.000 0.752 106 L CB -0.670 41.606 42.059 0.362 0.000 0.896 106 L HN 0.371 nan 8.230 nan 0.000 0.433 107 Q N -0.815 119.060 119.800 0.125 0.000 2.364 107 Q HA -0.110 4.283 4.340 0.089 0.000 0.207 107 Q C 0.411 176.388 176.000 -0.039 0.000 0.970 107 Q CA 0.521 56.377 55.803 0.088 0.000 0.888 107 Q CB -0.031 28.732 28.738 0.042 0.000 0.951 107 Q HN 0.602 nan 8.270 nan 0.000 0.469 108 Q N 1.810 121.559 119.800 -0.085 0.000 2.678 108 Q HA 0.077 4.470 4.340 0.089 0.000 0.222 108 Q C -0.192 175.729 176.000 -0.133 0.000 1.281 108 Q CA -0.220 55.511 55.803 -0.119 0.000 0.994 108 Q CB 0.382 29.040 28.738 -0.135 0.000 1.452 108 Q HN 0.186 nan 8.270 nan 0.000 0.570 109 T N -1.267 113.158 114.554 -0.215 0.000 2.816 109 T HA 0.124 4.528 4.350 0.089 0.000 0.282 109 T C 0.139 174.731 174.700 -0.181 0.000 0.993 109 T CA -0.787 61.132 62.100 -0.301 0.000 0.994 109 T CB 1.004 69.548 68.868 -0.539 0.000 1.025 109 T HN 0.527 nan 8.240 nan 0.000 0.529 110 N N 1.058 119.663 118.700 -0.158 0.000 2.699 110 N HA 0.151 4.944 4.740 0.089 0.000 0.232 110 N C -0.038 175.415 175.510 -0.096 0.000 1.027 110 N CA -0.348 52.644 53.050 -0.097 0.000 0.920 110 N CB -0.339 38.110 38.487 -0.064 0.000 1.148 110 N HN 0.932 nan 8.380 nan 0.000 0.509 111 N N 3.188 121.834 118.700 -0.091 0.000 2.740 111 N HA -0.235 4.558 4.740 0.089 0.000 0.248 111 N C 0.727 176.182 175.510 -0.092 0.000 1.062 111 N CA 0.604 53.609 53.050 -0.075 0.000 0.704 111 N CB -0.910 37.546 38.487 -0.051 0.000 0.968 111 N HN 0.997 nan 8.380 nan 0.000 0.547 112 G N -0.801 107.911 108.800 -0.146 0.000 2.336 112 G HA2 -0.344 3.670 3.960 0.089 0.000 0.233 112 G HA3 -0.344 3.670 3.960 0.089 0.000 0.233 112 G C -0.073 174.672 174.900 -0.258 0.000 1.053 112 G CA 0.481 45.475 45.100 -0.177 0.000 0.625 112 G HN 0.553 nan 8.290 nan 0.000 0.511 113 Q N 0.212 119.907 119.800 -0.176 0.000 2.332 113 Q HA 0.501 4.895 4.340 0.089 0.000 0.263 113 Q C -0.530 175.343 176.000 -0.212 0.000 0.979 113 Q CA -0.101 55.635 55.803 -0.112 0.000 0.885 113 Q CB 0.612 29.326 28.738 -0.041 0.000 1.218 113 Q HN 0.494 nan 8.270 nan 0.000 0.405 114 Y N 1.024 121.327 120.300 0.005 0.000 2.320 114 Y HA 0.037 4.642 4.550 0.091 0.000 0.324 114 Y C 0.829 176.741 175.900 0.021 0.000 1.190 114 Y CA -0.646 57.463 58.100 0.015 0.000 1.215 114 Y CB 0.728 39.199 38.460 0.019 0.000 1.221 114 Y HN 0.587 nan 8.280 nan 0.000 0.486 115 N N 2.734 121.540 118.700 0.178 0.000 2.411 115 N HA -0.122 4.671 4.740 0.089 0.000 0.265 115 N C 0.885 176.471 175.510 0.126 0.000 1.266 115 N CA 0.494 53.616 53.050 0.119 0.000 0.889 115 N CB 0.600 39.155 38.487 0.114 0.000 1.069 115 N HN 0.906 nan 8.380 nan 0.000 0.476 116 E N 3.440 123.693 120.200 0.088 0.000 2.106 116 E HA -0.157 4.246 4.350 0.089 0.000 0.192 116 E C 1.501 178.146 176.600 0.075 0.000 0.984 116 E CA 1.051 57.496 56.400 0.075 0.000 0.806 116 E CB 0.054 29.785 29.700 0.053 0.000 0.750 116 E HN 0.763 nan 8.360 nan 0.000 0.458 117 A N 0.857 123.722 122.820 0.074 0.000 1.902 117 A HA -0.154 4.219 4.320 0.089 0.000 0.217 117 A C 2.127 179.774 177.584 0.106 0.000 1.181 117 A CA 1.059 53.141 52.037 0.075 0.000 0.623 117 A CB -0.591 18.446 19.000 0.061 0.000 0.818 117 A HN 0.270 nan 8.150 nan 0.000 0.443 118 L N -0.578 120.729 121.223 0.140 0.000 2.201 118 L HA -0.106 4.287 4.340 0.089 0.000 0.212 118 L C 2.375 179.372 176.870 0.211 0.000 1.105 118 L CA 0.566 55.545 54.840 0.232 0.000 0.775 118 L CB -0.365 41.868 42.059 0.291 0.000 0.913 118 L HN 0.233 nan 8.230 nan 0.000 0.440 119 V N -1.213 118.776 119.914 0.125 0.000 2.453 119 V HA -0.239 3.934 4.120 0.089 0.000 0.247 119 V C 2.650 178.772 176.094 0.047 0.000 1.048 119 V CA 1.865 64.198 62.300 0.054 0.000 1.049 119 V CB -0.046 31.802 31.823 0.042 0.000 0.672 119 V HN 0.465 nan 8.190 nan 0.000 0.457 120 S N -0.371 115.368 115.700 0.065 0.000 2.383 120 S HA -0.260 4.264 4.470 0.089 0.000 0.227 120 S C 2.122 176.764 174.600 0.070 0.000 1.026 120 S CA 2.034 60.268 58.200 0.057 0.000 0.981 120 S CB -0.236 62.997 63.200 0.055 0.000 0.818 120 S HN 0.607 nan 8.310 nan 0.000 0.472 121 K N 0.444 120.908 120.400 0.106 0.000 2.057 121 K HA -0.002 4.371 4.320 0.089 0.000 0.207 121 K C 2.155 178.826 176.600 0.117 0.000 1.049 121 K CA 1.387 57.755 56.287 0.135 0.000 0.931 121 K CB -0.309 32.318 32.500 0.212 0.000 0.714 121 K HN 0.399 nan 8.250 nan 0.000 0.440 122 L N 1.053 122.317 121.223 0.068 0.000 2.012 122 L HA -0.253 4.140 4.340 0.089 0.000 0.210 122 L C 2.406 179.276 176.870 -0.000 0.000 1.073 122 L CA 1.654 56.462 54.840 -0.053 0.000 0.748 122 L CB -0.703 41.235 42.059 -0.201 0.000 0.891 122 L HN 0.377 nan 8.230 nan 0.000 0.431 123 N N 0.337 119.047 118.700 0.017 0.000 2.061 123 N HA -0.227 4.566 4.740 0.089 0.000 0.193 123 N C 1.598 177.138 175.510 0.050 0.000 1.030 123 N CA 1.722 54.792 53.050 0.032 0.000 0.856 123 N CB -0.098 38.407 38.487 0.031 0.000 1.023 123 N HN 0.236 nan 8.380 nan 0.000 0.424 124 N N 0.072 118.805 118.700 0.055 0.000 2.120 124 N HA -0.091 4.703 4.740 0.089 0.000 0.188 124 N C 1.665 177.215 175.510 0.068 0.000 1.024 124 N CA 0.921 54.006 53.050 0.058 0.000 0.852 124 N CB -0.260 38.263 38.487 0.060 0.000 1.003 124 N HN 0.366 nan 8.380 nan 0.000 0.424 125 L N 0.061 121.331 121.223 0.079 0.000 2.217 125 L HA 0.022 4.415 4.340 0.089 0.000 0.211 125 L C 2.019 178.961 176.870 0.119 0.000 1.107 125 L CA 0.815 55.711 54.840 0.093 0.000 0.783 125 L CB -0.153 41.970 42.059 0.107 0.000 0.919 125 L HN 0.113 nan 8.230 nan 0.000 0.442 126 M N -0.918 118.757 119.600 0.125 0.000 2.421 126 M HA 0.070 4.603 4.480 0.089 0.000 0.258 126 M C 0.456 176.875 176.300 0.198 0.000 1.122 126 M CA -0.231 55.202 55.300 0.221 0.000 1.078 126 M CB 0.072 32.773 32.600 0.168 0.000 1.380 126 M HN 0.227 nan 8.290 nan 0.000 0.499 127 N N 0.573 119.344 118.700 0.119 0.000 2.412 127 N HA -0.033 4.760 4.740 0.089 0.000 0.254 127 N C 0.040 175.598 175.510 0.079 0.000 1.232 127 N CA 0.859 53.966 53.050 0.096 0.000 0.880 127 N CB 0.509 39.035 38.487 0.065 0.000 1.076 127 N HN 0.135 nan 8.380 nan 0.000 0.458 128 S N -0.718 115.029 115.700 0.079 0.000 3.261 128 S HA -0.218 4.306 4.470 0.089 0.000 0.287 128 S C -0.228 174.392 174.600 0.032 0.000 1.281 128 S CA 0.652 58.885 58.200 0.056 0.000 1.053 128 S CB -1.531 61.692 63.200 0.038 0.000 1.251 128 S HN 0.828 nan 8.310 nan 0.000 0.659 129 R N 0.125 120.642 120.500 0.028 0.000 2.474 129 R HA 0.628 5.021 4.340 0.089 0.000 0.295 129 R C -0.082 176.104 176.300 -0.189 0.000 0.980 129 R CA -0.548 55.474 56.100 -0.129 0.000 0.934 129 R CB 0.958 31.111 30.300 -0.245 0.000 1.101 129 R HN 0.283 nan 8.270 nan 0.000 0.469 130 I N 3.540 123.945 120.570 -0.274 0.000 2.325 130 I HA 0.213 4.437 4.170 0.089 0.000 0.291 130 I C -0.578 175.238 176.117 -0.502 0.000 1.019 130 I CA -0.292 60.883 61.300 -0.210 0.000 1.302 130 I CB 0.437 38.371 38.000 -0.109 0.000 1.401 130 I HN 0.393 nan 8.210 nan 0.000 0.485 131 Y N 5.310 125.364 120.300 -0.410 0.000 2.528 131 Y HA 0.635 5.238 4.550 0.087 0.000 0.335 131 Y C 0.149 175.735 175.900 -0.524 0.000 1.093 131 Y CA -0.787 57.008 58.100 -0.509 0.000 1.134 131 Y CB 1.650 39.712 38.460 -0.664 0.000 1.253 131 Y HN 0.434 nan 8.280 nan 0.000 0.478 132 R N 1.831 122.284 120.500 -0.077 0.000 2.532 132 R HA 0.313 4.706 4.340 0.089 0.000 0.297 132 R C -1.590 174.787 176.300 0.129 0.000 0.984 132 R CA -0.813 55.295 56.100 0.015 0.000 0.884 132 R CB 1.439 31.729 30.300 -0.017 0.000 1.182 132 R HN 0.680 nan 8.270 nan 0.000 0.442 133 E N 3.275 123.606 120.200 0.218 0.000 2.089 133 E HA 0.136 4.539 4.350 0.089 0.000 0.284 133 E C -0.103 176.550 176.600 0.089 0.000 1.023 133 E CA -0.158 56.363 56.400 0.202 0.000 0.819 133 E CB 0.868 30.717 29.700 0.249 0.000 1.076 133 E HN 0.524 nan 8.360 nan 0.000 0.396 134 N N 3.023 121.759 118.700 0.059 0.000 2.331 134 N HA -0.014 4.779 4.740 0.089 0.000 0.180 134 N C 0.664 176.147 175.510 -0.044 0.000 1.019 134 N CA 0.932 53.983 53.050 0.001 0.000 0.881 134 N CB 0.078 38.572 38.487 0.011 0.000 0.972 134 N HN 0.535 nan 8.380 nan 0.000 0.435 135 G N -0.831 107.976 108.800 0.012 0.000 2.525 135 G HA2 0.345 4.358 3.960 0.089 0.000 0.287 135 G HA3 0.345 4.358 3.960 0.089 0.000 0.287 135 G C -0.671 174.196 174.900 -0.055 0.000 1.350 135 G CA -0.410 44.702 45.100 0.019 0.000 1.039 135 G HN 0.018 nan 8.290 nan 0.000 0.513 136 Y N -0.797 119.561 120.300 0.095 0.000 2.298 136 Y HA 0.384 4.968 4.550 0.057 0.000 0.329 136 Y C 0.986 176.941 175.900 0.091 0.000 1.293 136 Y CA 0.225 58.344 58.100 0.032 0.000 1.388 136 Y CB 1.333 39.703 38.460 -0.149 0.000 1.309 136 Y HN 0.211 nan 8.280 nan 0.000 0.544 137 S N 1.105 116.931 115.700 0.209 0.000 2.498 137 S HA 0.198 4.721 4.470 0.089 0.000 0.324 137 S C -0.454 174.226 174.600 0.133 0.000 1.071 137 S CA -0.787 57.498 58.200 0.142 0.000 1.113 137 S CB 0.897 64.150 63.200 0.088 0.000 0.976 137 S HN 0.545 nan 8.310 nan 0.000 0.462 138 S N 3.677 119.453 115.700 0.127 0.000 2.416 138 S HA 0.539 5.062 4.470 0.089 0.000 0.287 138 S C 0.287 174.915 174.600 0.047 0.000 1.139 138 S CA -0.489 57.770 58.200 0.098 0.000 1.058 138 S CB -0.261 62.994 63.200 0.092 0.000 0.967 138 S HN 0.809 nan 8.310 nan 0.000 0.495 139 T N 2.157 116.743 114.554 0.053 0.000 2.858 139 T HA 0.670 5.074 4.350 0.089 0.000 0.285 139 T C -1.198 173.548 174.700 0.076 0.000 1.052 139 T CA -0.995 61.135 62.100 0.051 0.000 1.009 139 T CB 1.499 70.394 68.868 0.046 0.000 1.241 139 T HN 0.668 nan 8.240 nan 0.000 0.542 140 Q N 0.474 120.343 119.800 0.116 0.000 2.356 140 Q HA 0.509 4.902 4.340 0.089 0.000 0.270 140 Q C 0.249 176.389 176.000 0.232 0.000 1.058 140 Q CA -0.990 54.898 55.803 0.141 0.000 0.802 140 Q CB 2.394 31.192 28.738 0.099 0.000 1.303 140 Q HN 0.584 nan 8.270 nan 0.000 0.444 141 L N 1.142 122.504 121.223 0.233 0.000 2.201 141 L HA 0.031 4.424 4.340 0.089 0.000 0.212 141 L C 0.093 177.141 176.870 0.298 0.000 1.105 141 L CA 0.829 55.829 54.840 0.267 0.000 0.775 141 L CB 0.563 42.750 42.059 0.213 0.000 0.913 141 L HN 0.492 nan 8.230 nan 0.000 0.440 142 V N -0.679 119.352 119.914 0.194 0.000 2.407 142 V HA 0.159 4.332 4.120 0.089 0.000 0.291 142 V C 0.195 176.268 176.094 -0.035 0.000 1.018 142 V CA -0.598 61.758 62.300 0.093 0.000 0.842 142 V CB 1.509 33.371 31.823 0.065 0.000 0.996 142 V HN 0.084 nan 8.190 nan 0.000 0.426 143 S N 3.858 119.368 115.700 -0.318 0.000 2.546 143 S HA 0.410 4.933 4.470 0.089 0.000 0.290 143 S C 1.381 175.848 174.600 -0.221 0.000 1.290 143 S CA 1.130 59.059 58.200 -0.452 0.000 1.069 143 S CB 0.232 62.826 63.200 -1.010 0.000 0.846 143 S HN 1.942 nan 8.310 nan 0.000 0.495 144 G N 3.298 112.018 108.800 -0.133 0.000 2.217 144 G HA2 -0.252 3.761 3.960 0.089 0.000 0.246 144 G HA3 -0.252 3.761 3.960 0.089 0.000 0.246 144 G C 0.988 175.860 174.900 -0.046 0.000 0.990 144 G CA 0.353 45.403 45.100 -0.084 0.000 0.627 144 G HN 1.446 nan 8.290 nan 0.000 0.522 145 A N -0.359 122.443 122.820 -0.031 0.000 2.125 145 A HA 0.634 5.007 4.320 0.089 0.000 0.219 145 A C 1.388 178.969 177.584 -0.005 0.000 1.156 145 A CA 2.176 54.210 52.037 -0.006 0.000 0.671 145 A CB -0.220 18.790 19.000 0.017 0.000 0.794 145 A HN 2.339 nan 8.150 nan 0.000 0.459 146 A N -2.437 120.374 122.820 -0.016 0.000 2.566 146 A HA 0.523 4.896 4.320 0.089 0.000 0.297 146 A C -0.117 177.446 177.584 -0.035 0.000 1.059 146 A CA -0.610 51.413 52.037 -0.024 0.000 0.691 146 A CB 0.305 19.288 19.000 -0.028 0.000 1.282 146 A HN 0.964 nan 8.150 nan 0.000 0.401 147 L N -0.410 120.788 121.223 -0.041 0.000 3.781 147 L HA -0.308 4.085 4.340 0.089 0.000 0.426 147 L C 1.889 178.738 176.870 -0.035 0.000 1.197 147 L CA 1.301 56.116 54.840 -0.042 0.000 0.907 147 L CB -2.314 39.712 42.059 -0.055 0.000 1.812 147 L HN 1.354 nan 8.230 nan 0.000 0.956 148 A N -0.348 122.452 122.820 -0.033 0.000 2.186 148 A HA 0.110 4.483 4.320 0.089 0.000 0.219 148 A C 2.210 179.778 177.584 -0.026 0.000 1.159 148 A CA 1.661 53.676 52.037 -0.036 0.000 0.680 148 A CB -0.496 18.481 19.000 -0.038 0.000 0.787 148 A HN 0.669 nan 8.150 nan 0.000 0.467 149 G N -0.825 107.964 108.800 -0.018 0.000 2.712 149 G HA2 0.048 4.061 3.960 0.089 0.000 0.212 149 G HA3 0.048 4.061 3.960 0.089 0.000 0.212 149 G C 0.867 175.770 174.900 0.005 0.000 1.142 149 G CA -0.409 44.688 45.100 -0.004 0.000 0.789 149 G HN 0.525 nan 8.290 nan 0.000 0.535 150 R N 0.510 121.004 120.500 -0.010 0.000 2.623 150 R HA 0.125 4.518 4.340 0.089 0.000 0.271 150 R C -1.452 174.842 176.300 -0.010 0.000 1.043 150 R CA -1.142 54.951 56.100 -0.011 0.000 1.083 150 R CB 0.599 30.878 30.300 -0.035 0.000 0.974 150 R HN 0.033 nan 8.270 nan 0.000 0.436 151 P HA -0.127 nan 4.420 nan 0.000 0.215 151 P C 0.043 177.244 177.300 -0.164 0.000 1.157 151 P CA 1.318 64.386 63.100 -0.055 0.000 0.868 151 P CB 0.255 31.914 31.700 -0.068 0.000 0.788 152 I N -0.614 119.864 120.570 -0.153 0.000 2.437 152 I HA 0.248 4.471 4.170 0.089 0.000 0.298 152 I C 0.434 176.464 176.117 -0.145 0.000 0.984 152 I CA -0.707 60.487 61.300 -0.176 0.000 1.214 152 I CB 1.622 39.502 38.000 -0.200 0.000 1.365 152 I HN -0.150 nan 8.210 nan 0.000 0.469 153 E N 6.916 127.042 120.200 -0.123 0.000 2.186 153 E HA 0.313 4.716 4.350 0.089 0.000 0.255 153 E C -1.446 175.100 176.600 -0.091 0.000 0.881 153 E CA -0.624 55.737 56.400 -0.066 0.000 0.752 153 E CB 1.517 31.217 29.700 0.000 0.000 1.176 153 E HN 0.561 nan 8.360 nan 0.000 0.421 154 L N 5.627 126.756 121.223 -0.156 0.000 2.312 154 L HA 0.299 4.693 4.340 0.089 0.000 0.287 154 L C -0.280 176.479 176.870 -0.184 0.000 1.091 154 L CA -0.235 54.470 54.840 -0.225 0.000 0.846 154 L CB 0.270 42.102 42.059 -0.379 0.000 1.219 154 L HN 0.456 nan 8.230 nan 0.000 0.439 155 K N 6.351 126.657 120.400 -0.157 0.000 2.273 155 K HA 0.366 4.739 4.320 0.089 0.000 0.287 155 K C -1.139 175.366 176.600 -0.159 0.000 1.089 155 K CA -0.449 55.678 56.287 -0.267 0.000 0.909 155 K CB 0.419 32.796 32.500 -0.205 0.000 1.123 155 K HN 0.606 nan 8.250 nan 0.000 0.473 156 L N 4.277 125.385 121.223 -0.192 0.000 2.280 156 L HA 0.301 4.694 4.340 0.089 0.000 0.287 156 L C 0.043 176.854 176.870 -0.100 0.000 1.023 156 L CA -0.598 54.171 54.840 -0.118 0.000 0.819 156 L CB 1.482 43.427 42.059 -0.191 0.000 1.212 156 L HN 0.648 nan 8.230 nan 0.000 0.420 157 E N 4.668 124.757 120.200 -0.186 0.000 2.152 157 E HA 0.337 4.741 4.350 0.089 0.000 0.285 157 E C -1.149 175.258 176.600 -0.321 0.000 1.043 157 E CA -0.536 55.516 56.400 -0.581 0.000 0.839 157 E CB 0.786 30.064 29.700 -0.703 0.000 1.069 157 E HN 0.494 nan 8.360 nan 0.000 0.399 158 L N 7.155 128.213 121.223 -0.276 0.000 2.264 158 L HA 0.413 4.806 4.340 0.089 0.000 0.289 158 L C -2.145 174.661 176.870 -0.108 0.000 1.044 158 L CA -2.350 52.416 54.840 -0.123 0.000 0.807 158 L CB 1.177 43.219 42.059 -0.028 0.000 1.192 158 L HN 0.445 nan 8.230 nan 0.000 0.425 159 P HA 0.025 nan 4.420 nan 0.000 0.272 159 P C -0.721 176.579 177.300 0.000 0.000 1.223 159 P CA -0.486 62.583 63.100 -0.053 0.000 0.784 159 P CB 0.561 32.239 31.700 -0.038 0.000 0.923 160 K N 1.755 122.159 120.400 0.007 0.000 2.448 160 K HA 0.246 4.619 4.320 0.089 0.000 0.278 160 K C 1.005 177.629 176.600 0.039 0.000 1.009 160 K CA 0.810 57.123 56.287 0.042 0.000 0.995 160 K CB -0.754 31.767 32.500 0.034 0.000 0.917 160 K HN 0.750 nan 8.250 nan 0.000 0.481 161 G N 2.172 111.002 108.800 0.050 0.000 2.157 161 G HA2 -0.253 3.760 3.960 0.089 0.000 0.248 161 G HA3 -0.253 3.760 3.960 0.089 0.000 0.248 161 G C 0.204 175.129 174.900 0.041 0.000 0.979 161 G CA 0.452 45.573 45.100 0.036 0.000 0.650 161 G HN 0.736 nan 8.290 nan 0.000 0.529 162 T N 0.563 115.149 114.554 0.054 0.000 2.909 162 T HA 0.498 4.901 4.350 0.089 0.000 0.289 162 T C 0.756 175.497 174.700 0.068 0.000 1.005 162 T CA -0.265 61.871 62.100 0.060 0.000 1.084 162 T CB 0.376 69.282 68.868 0.063 0.000 0.975 162 T HN 0.320 nan 8.240 nan 0.000 0.509 163 K N 2.317 122.757 120.400 0.067 0.000 2.451 163 K HA 0.490 4.863 4.320 0.089 0.000 0.280 163 K C -0.397 176.259 176.600 0.093 0.000 1.020 163 K CA -0.154 56.175 56.287 0.072 0.000 1.008 163 K CB 0.532 33.073 32.500 0.069 0.000 0.917 163 K HN 0.650 nan 8.250 nan 0.000 0.478 164 A N 1.623 124.504 122.820 0.102 0.000 2.582 164 A HA 0.606 4.979 4.320 0.089 0.000 0.297 164 A C -1.702 175.969 177.584 0.145 0.000 1.059 164 A CA -0.755 51.361 52.037 0.132 0.000 0.705 164 A CB 1.504 20.601 19.000 0.163 0.000 1.279 164 A HN 0.641 nan 8.150 nan 0.000 0.404 165 A N 1.113 124.030 122.820 0.162 0.000 2.287 165 A HA 0.651 5.024 4.320 0.089 0.000 0.317 165 A C -1.039 176.677 177.584 0.219 0.000 1.220 165 A CA -0.388 51.769 52.037 0.199 0.000 0.835 165 A CB 0.409 19.515 19.000 0.175 0.000 1.180 165 A HN 1.588 nan 8.150 nan 0.000 0.500 166 Y N 4.114 124.494 120.300 0.134 0.000 2.350 166 Y HA 0.492 5.102 4.550 0.099 0.000 0.340 166 Y C 0.659 176.637 175.900 0.131 0.000 1.006 166 Y CA -0.480 57.697 58.100 0.129 0.000 1.166 166 Y CB 0.867 39.387 38.460 0.100 0.000 1.168 166 Y HN 0.641 nan 8.280 nan 0.000 0.502 167 I N 1.355 121.709 120.570 -0.360 0.000 3.833 167 I HA 0.320 4.543 4.170 0.089 0.000 0.328 167 I C -0.165 175.765 176.117 -0.312 0.000 1.554 167 I CA -0.236 60.931 61.300 -0.222 0.000 1.116 167 I CB 0.441 38.370 38.000 -0.118 0.000 1.182 167 I HN 0.380 nan 8.210 nan 0.000 0.459 168 D N 2.684 122.678 120.400 -0.677 0.000 2.608 168 D HA 0.241 4.934 4.640 0.089 0.000 0.224 168 D C -0.513 175.747 176.300 -0.067 0.000 1.123 168 D CA 0.614 54.411 54.000 -0.338 0.000 1.030 168 D CB 0.347 40.937 40.800 -0.351 0.000 1.093 168 D HN 0.331 nan 8.370 nan 0.000 0.497 169 S N 1.686 117.379 115.700 -0.012 0.000 2.548 169 S HA 0.201 4.724 4.470 0.089 0.000 0.276 169 S C 0.972 175.604 174.600 0.052 0.000 1.129 169 S CA -0.766 57.468 58.200 0.057 0.000 0.931 169 S CB 1.057 64.315 63.200 0.096 0.000 1.068 169 S HN 0.098 nan 8.310 nan 0.000 0.480 170 K N 2.374 122.806 120.400 0.053 0.000 2.189 170 K HA -0.149 4.225 4.320 0.089 0.000 0.207 170 K C 1.695 178.341 176.600 0.077 0.000 1.046 170 K CA 1.648 57.969 56.287 0.056 0.000 0.928 170 K CB -0.188 32.333 32.500 0.035 0.000 0.720 170 K HN 0.837 nan 8.250 nan 0.000 0.458 171 E N 0.695 120.929 120.200 0.057 0.000 2.447 171 E HA -0.042 4.361 4.350 0.089 0.000 0.195 171 E C 1.743 178.397 176.600 0.091 0.000 1.028 171 E CA 0.360 56.775 56.400 0.025 0.000 0.876 171 E CB -0.111 29.587 29.700 -0.003 0.000 0.885 171 E HN 0.298 nan 8.360 nan 0.000 0.500 172 L N 0.184 121.480 121.223 0.123 0.000 2.425 172 L HA 0.209 4.602 4.340 0.089 0.000 0.215 172 L C 1.297 178.255 176.870 0.148 0.000 1.065 172 L CA 0.582 55.483 54.840 0.102 0.000 0.842 172 L CB 0.455 42.506 42.059 -0.013 0.000 1.033 172 L HN -0.020 nan 8.230 nan 0.000 0.474 173 T N -1.183 113.436 114.554 0.108 0.000 2.876 173 T HA 0.575 4.978 4.350 0.089 0.000 0.289 173 T C 0.580 175.155 174.700 -0.209 0.000 1.014 173 T CA -0.046 61.999 62.100 -0.092 0.000 0.986 173 T CB 2.256 71.094 68.868 -0.051 0.000 1.021 173 T HN 0.075 nan 8.240 nan 0.000 0.458 174 A N 3.299 125.745 122.820 -0.624 0.000 2.167 174 A HA 0.237 4.610 4.320 0.089 0.000 0.214 174 A C -0.056 177.097 177.584 -0.718 0.000 1.151 174 A CA 0.686 52.302 52.037 -0.702 0.000 0.735 174 A CB -0.311 18.139 19.000 -0.916 0.000 0.802 174 A HN 0.793 nan 8.150 nan 0.000 0.467 175 Y N 0.739 120.953 120.300 -0.144 0.000 2.748 175 Y HA 0.307 4.908 4.550 0.085 0.000 0.359 175 Y C -2.460 173.404 175.900 -0.060 0.000 1.030 175 Y CA -3.170 54.880 58.100 -0.085 0.000 1.169 175 Y CB 0.540 38.944 38.460 -0.093 0.000 1.127 175 Y HN 0.146 nan 8.280 nan 0.000 0.644 176 P HA 0.176 nan 4.420 nan 0.000 0.272 176 P C 0.929 178.253 177.300 0.039 0.000 1.223 176 P CA 0.815 63.931 63.100 0.027 0.000 0.784 176 P CB 1.482 33.193 31.700 0.018 0.000 0.923 177 G N 1.600 110.417 108.800 0.029 0.000 2.175 177 G HA2 -0.251 3.762 3.960 0.089 0.000 0.244 177 G HA3 -0.251 3.762 3.960 0.089 0.000 0.244 177 G C 0.657 175.574 174.900 0.029 0.000 0.982 177 G CA 0.022 45.142 45.100 0.034 0.000 0.641 177 G HN 0.576 nan 8.290 nan 0.000 0.527 178 Q N -0.221 119.591 119.800 0.019 0.000 2.280 178 Q HA 0.208 4.601 4.340 0.089 0.000 0.201 178 Q C 0.941 176.946 176.000 0.009 0.000 0.890 178 Q CA 0.139 55.949 55.803 0.011 0.000 0.947 178 Q CB 0.256 28.995 28.738 0.002 0.000 1.081 178 Q HN 0.504 nan 8.270 nan 0.000 0.502 179 Q N 0.842 120.645 119.800 0.006 0.000 2.411 179 Q HA -0.239 4.154 4.340 0.089 0.000 0.305 179 Q C -0.447 175.549 176.000 -0.006 0.000 1.273 179 Q CA 1.017 56.845 55.803 0.042 0.000 0.895 179 Q CB -1.711 27.108 28.738 0.135 0.000 1.198 179 Q HN 0.593 nan 8.270 nan 0.000 0.470 180 E N -0.192 119.940 120.200 -0.115 0.000 2.384 180 E HA 0.253 4.656 4.350 0.089 0.000 0.266 180 E C -0.714 175.840 176.600 -0.075 0.000 1.012 180 E CA -0.152 56.206 56.400 -0.071 0.000 0.901 180 E CB 0.744 30.405 29.700 -0.064 0.000 0.967 180 E HN 0.068 nan 8.360 nan 0.000 0.435 181 V N 6.292 126.244 119.914 0.063 0.000 2.407 181 V HA 0.220 4.393 4.120 0.089 0.000 0.291 181 V C -0.658 175.499 176.094 0.105 0.000 1.018 181 V CA -0.813 61.572 62.300 0.141 0.000 0.842 181 V CB 1.329 33.299 31.823 0.245 0.000 0.996 181 V HN 0.606 nan 8.190 nan 0.000 0.426 182 L N 6.903 128.181 121.223 0.091 0.000 2.264 182 L HA 0.563 4.956 4.340 0.089 0.000 0.289 182 L C -0.400 176.533 176.870 0.106 0.000 1.044 182 L CA 0.370 55.259 54.840 0.082 0.000 0.807 182 L CB 0.807 42.880 42.059 0.024 0.000 1.192 182 L HN 0.492 nan 8.230 nan 0.000 0.425 183 L N 6.482 127.778 121.223 0.121 0.000 2.360 183 L HA 0.548 4.941 4.340 0.089 0.000 0.271 183 L C -1.981 174.983 176.870 0.156 0.000 1.057 183 L CA -2.098 52.817 54.840 0.126 0.000 0.803 183 L CB 0.927 43.048 42.059 0.103 0.000 1.207 183 L HN 0.468 nan 8.230 nan 0.000 0.445 184 P HA 0.005 nan 4.420 nan 0.000 0.268 184 P C -0.985 176.301 177.300 -0.022 0.000 1.208 184 P CA -0.245 62.916 63.100 0.101 0.000 0.777 184 P CB 0.332 32.073 31.700 0.069 0.000 0.875 185 R N 1.559 121.881 120.500 -0.297 0.000 2.694 185 R HA 0.404 4.798 4.340 0.089 0.000 0.268 185 R C 0.791 176.977 176.300 -0.190 0.000 1.061 185 R CA 0.072 55.874 56.100 -0.497 0.000 1.133 185 R CB -0.782 28.934 30.300 -0.972 0.000 1.020 185 R HN 0.714 nan 8.270 nan 0.000 0.475 186 G N 0.973 109.707 108.800 -0.111 0.000 2.153 186 G HA2 -0.276 3.737 3.960 0.089 0.000 0.252 186 G HA3 -0.276 3.737 3.960 0.089 0.000 0.252 186 G C -0.058 174.861 174.900 0.033 0.000 0.994 186 G CA 0.446 45.526 45.100 -0.034 0.000 0.698 186 G HN 0.741 nan 8.290 nan 0.000 0.521 187 T N 1.152 115.754 114.554 0.080 0.000 2.867 187 T HA 0.376 4.779 4.350 0.089 0.000 0.297 187 T C 0.451 175.301 174.700 0.250 0.000 0.989 187 T CA 0.606 62.804 62.100 0.163 0.000 1.159 187 T CB 0.745 69.720 68.868 0.179 0.000 0.928 187 T HN 0.455 nan 8.240 nan 0.000 0.538 188 E N 2.230 122.587 120.200 0.262 0.000 2.179 188 E HA 0.500 4.903 4.350 0.089 0.000 0.275 188 E C -1.106 175.798 176.600 0.508 0.000 0.945 188 E CA -0.841 55.721 56.400 0.269 0.000 0.792 188 E CB 1.373 31.153 29.700 0.135 0.000 1.125 188 E HN 0.718 nan 8.360 nan 0.000 0.397 189 Y N -0.900 119.606 120.300 0.344 0.000 2.441 189 Y HA 0.670 5.280 4.550 0.100 0.000 0.334 189 Y C -1.129 174.944 175.900 0.288 0.000 1.061 189 Y CA -1.476 56.777 58.100 0.256 0.000 1.032 189 Y CB 0.915 39.461 38.460 0.144 0.000 1.266 189 Y HN 0.443 nan 8.280 nan 0.000 0.441 190 A N 3.385 126.359 122.820 0.257 0.000 2.269 190 A HA 0.608 4.981 4.320 0.089 0.000 0.302 190 A C -0.621 177.086 177.584 0.204 0.000 1.266 190 A CA -0.771 51.386 52.037 0.200 0.000 0.894 190 A CB 0.220 19.290 19.000 0.117 0.000 1.147 190 A HN 0.715 nan 8.150 nan 0.000 0.537 191 V N 3.830 123.903 119.914 0.266 0.000 2.485 191 V HA 0.205 4.378 4.120 0.089 0.000 0.287 191 V C 1.587 177.767 176.094 0.142 0.000 1.022 191 V CA 1.272 63.719 62.300 0.246 0.000 1.067 191 V CB 0.833 32.840 31.823 0.307 0.000 0.967 191 V HN 1.081 nan 8.190 nan 0.000 0.479 192 G N 3.918 112.781 108.800 0.105 0.000 2.441 192 G HA2 0.215 4.228 3.960 0.089 0.000 0.212 192 G HA3 0.215 4.228 3.960 0.089 0.000 0.212 192 G C 0.457 175.393 174.900 0.060 0.000 1.164 192 G CA 0.828 45.969 45.100 0.068 0.000 0.811 192 G HN 0.881 nan 8.290 nan 0.000 0.535 193 S N -2.120 113.614 115.700 0.057 0.000 2.587 193 S HA 0.573 5.096 4.470 0.089 0.000 0.269 193 S C -1.766 172.851 174.600 0.029 0.000 1.154 193 S CA -0.735 57.490 58.200 0.041 0.000 0.824 193 S CB 2.193 65.408 63.200 0.025 0.000 1.118 193 S HN 0.416 nan 8.310 nan 0.000 0.462 194 V N 1.615 121.539 119.914 0.017 0.000 2.482 194 V HA 0.645 4.818 4.120 0.089 0.000 0.295 194 V C -0.539 175.551 176.094 -0.007 0.000 1.026 194 V CA -0.395 61.902 62.300 -0.005 0.000 0.856 194 V CB 1.242 33.055 31.823 -0.016 0.000 1.001 194 V HN 0.945 nan 8.190 nan 0.000 0.424 195 K N 3.765 124.156 120.400 -0.015 0.000 2.495 195 K HA 0.706 5.080 4.320 0.089 0.000 0.268 195 K C -1.314 175.278 176.600 -0.013 0.000 1.008 195 K CA -0.997 55.286 56.287 -0.008 0.000 0.882 195 K CB 2.690 35.187 32.500 -0.004 0.000 1.443 195 K HN 0.358 nan 8.250 nan 0.000 0.447 196 L N 1.659 122.884 121.223 0.003 0.000 2.395 196 L HA 0.195 4.588 4.340 0.089 0.000 0.269 196 L C 0.736 177.609 176.870 0.004 0.000 1.133 196 L CA -0.155 54.693 54.840 0.014 0.000 0.812 196 L CB 1.306 43.390 42.059 0.041 0.000 1.125 196 L HN 0.806 nan 8.230 nan 0.000 0.452 197 S N 0.317 116.020 115.700 0.005 0.000 2.598 197 S HA -0.007 4.516 4.470 0.089 0.000 0.256 197 S C 0.626 175.225 174.600 -0.001 0.000 1.350 197 S CA -0.520 57.676 58.200 -0.006 0.000 0.984 197 S CB 0.540 63.736 63.200 -0.006 0.000 0.930 197 S HN 0.614 nan 8.310 nan 0.000 0.577 198 D N 1.156 121.549 120.400 -0.012 0.000 2.149 198 D HA -0.142 4.551 4.640 0.089 0.000 0.198 198 D C 1.634 177.932 176.300 -0.003 0.000 0.990 198 D CA 1.856 55.850 54.000 -0.010 0.000 0.839 198 D CB -0.629 40.159 40.800 -0.020 0.000 0.948 198 D HN 0.888 nan 8.370 nan 0.000 0.460 199 N N 0.054 118.754 118.700 -0.000 0.000 2.322 199 N HA 0.000 4.793 4.740 0.089 0.000 0.194 199 N C -0.024 175.499 175.510 0.021 0.000 1.126 199 N CA -0.103 52.950 53.050 0.005 0.000 0.845 199 N CB 0.189 38.676 38.487 -0.000 0.000 0.976 199 N HN -0.072 nan 8.380 nan 0.000 0.475 200 K N -0.416 120.004 120.400 0.034 0.000 3.349 200 K HA -0.203 4.170 4.320 0.089 0.000 0.310 200 K C 0.405 177.075 176.600 0.117 0.000 1.267 200 K CA 0.806 57.133 56.287 0.066 0.000 0.920 200 K CB -1.007 31.522 32.500 0.048 0.000 1.240 200 K HN 0.437 nan 8.250 nan 0.000 0.453 201 R N 0.759 121.321 120.500 0.103 0.000 2.334 201 R HA 0.138 4.531 4.340 0.089 0.000 0.216 201 R C 0.166 176.615 176.300 0.247 0.000 0.905 201 R CA 0.346 56.535 56.100 0.149 0.000 1.064 201 R CB 0.331 30.670 30.300 0.065 0.000 1.046 201 R HN 0.144 nan 8.270 nan 0.000 0.508 202 K N 0.724 121.213 120.400 0.148 0.000 2.508 202 K HA 0.452 4.825 4.320 0.089 0.000 0.260 202 K C -0.919 175.648 176.600 -0.056 0.000 0.949 202 K CA -0.711 55.592 56.287 0.027 0.000 0.834 202 K CB 2.697 35.192 32.500 -0.010 0.000 1.365 202 K HN -0.137 nan 8.250 nan 0.000 0.437 203 I N 3.246 123.707 120.570 -0.182 0.000 2.312 203 I HA 0.258 4.481 4.170 0.089 0.000 0.290 203 I C -0.400 175.646 176.117 -0.118 0.000 1.008 203 I CA -0.864 60.335 61.300 -0.168 0.000 1.226 203 I CB 0.886 38.724 38.000 -0.271 0.000 1.371 203 I HN 0.272 nan 8.210 nan 0.000 0.468 204 I N 7.663 128.188 120.570 -0.074 0.000 2.321 204 I HA 0.357 4.580 4.170 0.089 0.000 0.291 204 I C 0.094 176.179 176.117 -0.054 0.000 0.998 204 I CA -0.425 60.841 61.300 -0.057 0.000 1.227 204 I CB 1.173 39.152 38.000 -0.034 0.000 1.368 204 I HN 0.433 nan 8.210 nan 0.000 0.466 205 I N 5.997 126.528 120.570 -0.065 0.000 2.337 205 I HA 0.186 4.409 4.170 0.089 0.000 0.285 205 I C 0.147 176.243 176.117 -0.035 0.000 1.041 205 I CA -0.161 61.113 61.300 -0.043 0.000 1.199 205 I CB 1.117 39.084 38.000 -0.055 0.000 1.370 205 I HN 0.480 nan 8.210 nan 0.000 0.470 206 T N 5.727 120.278 114.554 -0.005 0.000 2.771 206 T HA 0.722 5.125 4.350 0.089 0.000 0.291 206 T C 0.014 174.750 174.700 0.061 0.000 0.954 206 T CA -0.443 61.662 62.100 0.008 0.000 1.045 206 T CB 1.454 70.324 68.868 0.003 0.000 0.917 206 T HN 0.694 nan 8.240 nan 0.000 0.484 207 A N 2.649 125.510 122.820 0.069 0.000 2.594 207 A HA 0.806 5.179 4.320 0.089 0.000 0.291 207 A C -1.217 176.399 177.584 0.052 0.000 1.105 207 A CA -0.714 51.391 52.037 0.113 0.000 0.694 207 A CB 1.477 20.636 19.000 0.264 0.000 1.291 207 A HN 0.611 nan 8.150 nan 0.000 0.410 208 V N 1.135 121.053 119.914 0.006 0.000 2.417 208 V HA 0.421 4.594 4.120 0.089 0.000 0.291 208 V C -0.062 175.928 176.094 -0.173 0.000 1.024 208 V CA -0.597 61.630 62.300 -0.122 0.000 0.861 208 V CB 1.387 33.090 31.823 -0.199 0.000 0.985 208 V HN 0.675 nan 8.190 nan 0.000 0.436 209 V N 5.148 124.988 119.914 -0.123 0.000 2.649 209 V HA 0.312 4.485 4.120 0.089 0.000 0.292 209 V C -0.116 175.892 176.094 -0.143 0.000 1.055 209 V CA -0.180 62.101 62.300 -0.031 0.000 1.023 209 V CB 0.979 32.820 31.823 0.029 0.000 0.992 209 V HN 0.631 nan 8.190 nan 0.000 0.480 210 F N 3.554 123.543 119.950 0.065 0.000 2.438 210 F HA 0.306 4.883 4.527 0.084 0.000 0.356 210 F C 0.800 176.619 175.800 0.032 0.000 1.099 210 F CA -0.326 57.696 58.000 0.037 0.000 1.185 210 F CB 0.559 39.576 39.000 0.028 0.000 1.115 210 F HN 0.382 nan 8.300 nan 0.000 0.526 211 K N 4.257 124.750 120.400 0.155 0.000 2.504 211 K HA -0.036 4.338 4.320 0.089 0.000 0.278 211 K C -0.208 176.461 176.600 0.115 0.000 1.025 211 K CA 0.510 56.859 56.287 0.104 0.000 1.093 211 K CB 0.423 32.967 32.500 0.073 0.000 0.873 211 K HN 0.699 nan 8.250 nan 0.000 0.483 212 K N 0.000 120.455 120.400 0.092 0.000 2.780 212 K HA 0.000 4.373 4.320 0.089 0.000 0.191 212 K CA 0.000 56.333 56.287 0.077 0.000 0.838 212 K CB 0.000 32.549 32.500 0.082 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543