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 2zez_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLIVNGTAEN GMDGWPDWGY PVSAVPEAAY GGTKGFKLSG GKQAGMGQKV DATA SEQUENCE ALKPNTTYIL GAWGKFTAKP GTYCDVIVQY HLKDANNTYV QNILRFTETD DATA SEQUENCE WTYKQVVFTT PDAFGSDPEF VLWKDDASNA DFYADNITLV E 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.004 0.000 1.280 3 N CA 0.000 53.067 53.050 0.028 0.000 0.885 3 N CB 0.000 38.502 38.487 0.026 0.000 1.341 4 L N 2.287 123.513 121.223 0.005 0.000 2.376 4 L HA 0.242 4.584 4.340 0.003 0.000 0.219 4 L C 0.702 177.510 176.870 -0.103 0.000 1.133 4 L CA 0.876 55.697 54.840 -0.031 0.000 0.816 4 L CB -0.117 41.929 42.059 -0.022 0.000 0.933 4 L HN 0.591 nan 8.230 nan 0.000 0.449 5 I N 0.010 120.500 120.570 -0.133 0.000 2.441 5 I HA 0.099 4.270 4.170 0.003 0.000 0.287 5 I C 0.151 176.152 176.117 -0.192 0.000 1.049 5 I CA -0.394 60.762 61.300 -0.241 0.000 1.381 5 I CB 0.831 38.669 38.000 -0.271 0.000 1.409 5 I HN -0.347 nan 8.210 nan 0.000 0.523 6 V N 7.086 126.812 119.914 -0.313 0.000 2.461 6 V HA 0.173 4.294 4.120 0.003 0.000 0.275 6 V C 0.883 176.868 176.094 -0.183 0.000 1.047 6 V CA -0.370 61.783 62.300 -0.245 0.000 0.955 6 V CB 0.550 32.192 31.823 -0.301 0.000 0.988 6 V HN 0.967 nan 8.190 nan 0.000 0.471 7 N N 3.932 122.650 118.700 0.029 0.000 2.738 7 N HA -0.168 4.573 4.740 0.003 0.000 0.249 7 N C 1.203 177.032 175.510 0.532 0.000 1.047 7 N CA 0.912 54.109 53.050 0.245 0.000 0.707 7 N CB -0.929 37.735 38.487 0.296 0.000 0.937 7 N HN 0.945 nan 8.380 nan 0.000 0.545 8 G N -1.241 107.775 108.800 0.360 0.000 2.679 8 G HA2 -0.135 3.827 3.960 0.003 0.000 0.212 8 G HA3 -0.135 3.827 3.960 0.003 0.000 0.212 8 G C 1.246 176.404 174.900 0.430 0.000 1.137 8 G CA 1.174 46.541 45.100 0.444 0.000 0.787 8 G HN 0.686 nan 8.290 nan 0.000 0.534 9 T N -3.509 111.204 114.554 0.265 0.000 3.086 9 T HA 0.488 4.839 4.350 0.003 0.000 0.250 9 T C 1.762 176.370 174.700 -0.152 0.000 1.074 9 T CA 0.943 63.090 62.100 0.079 0.000 0.988 9 T CB 0.220 69.117 68.868 0.048 0.000 0.988 9 T HN 1.213 nan 8.240 nan 0.000 0.530 10 A N 1.232 123.919 122.820 -0.222 0.000 2.945 10 A HA -0.246 4.076 4.320 0.003 0.000 0.263 10 A C 1.486 178.960 177.584 -0.184 0.000 1.293 10 A CA 1.382 53.115 52.037 -0.507 0.000 0.944 10 A CB -2.118 16.105 19.000 -1.295 0.000 1.093 10 A HN 0.511 nan 8.150 nan 0.000 0.786 11 E N 0.245 120.405 120.200 -0.067 0.000 2.338 11 E HA -0.075 4.277 4.350 0.003 0.000 0.197 11 E C 0.755 177.354 176.600 -0.002 0.000 1.007 11 E CA 0.938 57.314 56.400 -0.040 0.000 0.849 11 E CB -0.256 29.432 29.700 -0.021 0.000 0.774 11 E HN 0.829 nan 8.360 nan 0.000 0.506 12 N N 0.374 119.102 118.700 0.047 0.000 2.389 12 N HA 0.150 4.892 4.740 0.003 0.000 0.260 12 N C 0.791 176.358 175.510 0.096 0.000 1.191 12 N CA 0.622 53.711 53.050 0.066 0.000 0.885 12 N CB 1.220 39.755 38.487 0.079 0.000 1.162 12 N HN 0.117 nan 8.380 nan 0.000 0.512 13 G N 1.747 110.586 108.800 0.064 0.000 2.556 13 G HA2 -0.321 3.641 3.960 0.003 0.000 0.283 13 G HA3 -0.321 3.641 3.960 0.003 0.000 0.283 13 G C 0.591 175.622 174.900 0.220 0.000 1.177 13 G CA 0.032 45.182 45.100 0.083 0.000 0.978 13 G HN 0.223 nan 8.290 nan 0.000 0.554 14 M N 1.991 121.727 119.600 0.226 0.000 2.494 14 M HA 0.229 4.711 4.480 0.003 0.000 0.232 14 M C 0.143 176.669 176.300 0.377 0.000 1.137 14 M CA -0.226 55.266 55.300 0.320 0.000 1.012 14 M CB -0.917 31.804 32.600 0.201 0.000 1.567 14 M HN 0.374 nan 8.290 nan 0.000 0.486 15 D N 0.916 121.487 120.400 0.285 0.000 2.425 15 D HA 0.389 5.031 4.640 0.003 0.000 0.247 15 D C 1.474 177.857 176.300 0.139 0.000 1.147 15 D CA 1.077 55.187 54.000 0.183 0.000 0.879 15 D CB 0.679 41.547 40.800 0.113 0.000 1.179 15 D HN 0.496 nan 8.370 nan 0.000 0.456 16 G N 1.437 110.239 108.800 0.003 0.000 2.195 16 G HA2 -0.255 3.707 3.960 0.003 0.000 0.246 16 G HA3 -0.255 3.707 3.960 0.003 0.000 0.246 16 G C -0.304 174.345 174.900 -0.419 0.000 0.984 16 G CA -0.429 44.540 45.100 -0.218 0.000 0.633 16 G HN 0.443 nan 8.290 nan 0.000 0.525 17 W N 1.901 123.183 121.300 -0.029 0.000 2.278 17 W HA 0.606 5.268 4.660 0.003 0.000 0.317 17 W C -2.048 174.413 176.519 -0.097 0.000 1.030 17 W CA -2.318 54.965 57.345 -0.103 0.000 1.334 17 W CB 1.028 30.405 29.460 -0.138 0.000 1.215 17 W HN -0.040 nan 8.180 nan 0.000 0.405 18 P HA -0.122 nan 4.420 nan 0.000 0.264 18 P C -0.098 177.238 177.300 0.061 0.000 1.183 18 P CA 0.265 63.412 63.100 0.078 0.000 0.763 18 P CB 0.719 32.504 31.700 0.141 0.000 0.807 19 D N 2.247 122.739 120.400 0.153 0.000 2.344 19 D HA 0.001 4.643 4.640 0.003 0.000 0.253 19 D C -0.058 176.441 176.300 0.331 0.000 1.255 19 D CA -0.097 54.010 54.000 0.178 0.000 0.894 19 D CB 0.223 41.108 40.800 0.141 0.000 1.067 19 D HN 0.307 nan 8.370 nan 0.000 0.492 20 W N 2.355 123.734 121.300 0.131 0.000 3.278 20 W HA 0.240 4.902 4.660 0.003 0.000 0.308 20 W C 1.697 178.148 176.519 -0.113 0.000 1.253 20 W CA 0.076 57.474 57.345 0.088 0.000 1.759 20 W CB -0.233 29.403 29.460 0.293 0.000 1.093 20 W HN 0.699 nan 8.180 nan 0.000 0.648 21 G N -0.624 108.261 108.800 0.142 0.000 2.141 21 G HA2 -0.306 3.656 3.960 0.003 0.000 0.242 21 G HA3 -0.306 3.656 3.960 0.003 0.000 0.242 21 G C -0.193 174.662 174.900 -0.076 0.000 0.982 21 G CA -0.178 44.914 45.100 -0.014 0.000 0.662 21 G HN 0.163 nan 8.290 nan 0.000 0.527 22 Y N 0.503 120.920 120.300 0.195 0.000 2.354 22 Y HA 0.505 5.057 4.550 0.003 0.000 0.322 22 Y C -1.422 174.529 175.900 0.086 0.000 1.253 22 Y CA -1.958 56.231 58.100 0.149 0.000 1.272 22 Y CB 0.858 39.435 38.460 0.196 0.000 1.255 22 Y HN -0.031 nan 8.280 nan 0.000 0.500 23 P HA 0.066 nan 4.420 nan 0.000 0.235 23 P C -1.057 176.305 177.300 0.103 0.000 1.765 23 P CA 0.353 63.532 63.100 0.132 0.000 1.034 23 P CB -0.411 31.350 31.700 0.101 0.000 1.984 24 V N 1.818 121.794 119.914 0.102 0.000 2.409 24 V HA 0.414 4.536 4.120 0.003 0.000 0.291 24 V C 0.481 176.617 176.094 0.069 0.000 1.020 24 V CA -0.385 61.949 62.300 0.057 0.000 0.848 24 V CB 1.720 33.535 31.823 -0.014 0.000 0.990 24 V HN 0.446 nan 8.190 nan 0.000 0.430 25 S N 3.229 118.979 115.700 0.084 0.000 2.599 25 S HA 0.923 5.395 4.470 0.003 0.000 0.294 25 S C -0.420 174.238 174.600 0.097 0.000 1.094 25 S CA -0.601 57.648 58.200 0.081 0.000 0.931 25 S CB 2.266 65.498 63.200 0.054 0.000 1.093 25 S HN 1.226 nan 8.310 nan 0.000 0.488 26 A N 1.322 124.177 122.820 0.057 0.000 2.277 26 A HA 0.731 5.052 4.320 0.003 0.000 0.318 26 A C -0.188 177.347 177.584 -0.082 0.000 1.339 26 A CA -0.704 51.304 52.037 -0.047 0.000 0.875 26 A CB -0.193 18.784 19.000 -0.038 0.000 1.158 26 A HN 1.812 nan 8.150 nan 0.000 0.514 27 V N 0.673 120.510 119.914 -0.129 0.000 2.971 27 V HA 0.606 4.727 4.120 0.003 0.000 0.309 27 V C -2.686 173.311 176.094 -0.161 0.000 1.130 27 V CA -1.991 60.240 62.300 -0.114 0.000 0.964 27 V CB 1.688 33.462 31.823 -0.082 0.000 1.029 27 V HN 0.401 nan 8.190 nan 0.000 0.427 28 P HA -0.178 nan 4.420 nan 0.000 0.216 28 P C 1.516 178.709 177.300 -0.178 0.000 1.150 28 P CA 2.123 65.139 63.100 -0.139 0.000 0.843 28 P CB 0.172 31.813 31.700 -0.098 0.000 0.787 29 E N -0.036 120.047 120.200 -0.195 0.000 2.204 29 E HA -0.147 4.205 4.350 0.003 0.000 0.195 29 E C 1.599 177.845 176.600 -0.590 0.000 0.990 29 E CA 1.313 57.559 56.400 -0.257 0.000 0.821 29 E CB -0.854 28.751 29.700 -0.158 0.000 0.750 29 E HN 0.135 nan 8.360 nan 0.000 0.477 30 A N 0.942 123.350 122.820 -0.687 0.000 2.251 30 A HA 0.481 4.803 4.320 0.003 0.000 0.209 30 A C 1.146 178.575 177.584 -0.259 0.000 1.187 30 A CA 0.241 51.689 52.037 -0.983 0.000 0.823 30 A CB -0.115 18.523 19.000 -0.604 0.000 0.846 30 A HN 0.366 nan 8.150 nan 0.000 0.486 31 A N -0.983 121.728 122.820 -0.181 0.000 2.450 31 A HA 0.416 4.738 4.320 0.003 0.000 0.255 31 A C 0.557 178.070 177.584 -0.118 0.000 1.096 31 A CA -0.135 51.825 52.037 -0.129 0.000 0.778 31 A CB -0.066 18.828 19.000 -0.176 0.000 1.031 31 A HN 0.610 nan 8.150 nan 0.000 0.494 32 Y N 3.023 122.997 120.300 -0.544 0.000 2.230 32 Y HA 0.383 4.935 4.550 0.002 0.000 0.294 32 Y C 1.178 176.681 175.900 -0.661 0.000 1.120 32 Y CA 1.302 58.734 58.100 -1.112 0.000 1.129 32 Y CB -0.072 37.427 38.460 -1.602 0.000 1.040 32 Y HN 0.700 nan 8.280 nan 0.000 0.519 33 G N -1.155 107.467 108.800 -0.297 0.000 2.730 33 G HA2 0.482 4.444 3.960 0.003 0.000 0.289 33 G HA3 0.482 4.444 3.960 0.003 0.000 0.289 33 G C -0.123 174.680 174.900 -0.161 0.000 1.341 33 G CA -0.332 44.623 45.100 -0.242 0.000 0.932 33 G HN 0.863 nan 8.290 nan 0.000 0.481 34 G N -0.540 108.178 108.800 -0.136 0.000 2.531 34 G HA2 -0.026 3.935 3.960 0.003 0.000 0.274 34 G HA3 -0.026 3.935 3.960 0.003 0.000 0.274 34 G C 1.191 176.021 174.900 -0.117 0.000 1.159 34 G CA 1.525 46.561 45.100 -0.106 0.000 0.969 34 G HN 2.032 nan 8.290 nan 0.000 0.554 35 T N -2.470 112.016 114.554 -0.113 0.000 2.959 35 T HA 0.551 4.903 4.350 0.003 0.000 0.254 35 T C 0.686 175.307 174.700 -0.132 0.000 1.003 35 T CA 1.367 63.402 62.100 -0.109 0.000 0.950 35 T CB 0.546 69.364 68.868 -0.084 0.000 1.090 35 T HN 0.752 nan 8.240 nan 0.000 0.503 36 K N -0.213 120.087 120.400 -0.166 0.000 2.533 36 K HA 0.683 5.005 4.320 0.003 0.000 0.272 36 K C -0.798 175.631 176.600 -0.284 0.000 0.985 36 K CA -1.097 55.062 56.287 -0.213 0.000 0.876 36 K CB 2.384 34.756 32.500 -0.214 0.000 1.452 36 K HN 0.199 nan 8.250 nan 0.000 0.439 37 G N 0.317 108.923 108.800 -0.323 0.000 2.798 37 G HA2 0.677 4.639 3.960 0.003 0.000 0.286 37 G HA3 0.677 4.639 3.960 0.003 0.000 0.286 37 G C -1.571 173.060 174.900 -0.448 0.000 1.389 37 G CA -0.685 44.188 45.100 -0.378 0.000 0.894 37 G HN 0.263 nan 8.290 nan 0.000 0.488 38 F N 0.505 120.427 119.950 -0.047 0.000 2.411 38 F HA 0.505 5.033 4.527 0.003 0.000 0.350 38 F C 0.720 176.508 175.800 -0.020 0.000 1.114 38 F CA -0.541 57.411 58.000 -0.080 0.000 1.135 38 F CB 1.930 40.837 39.000 -0.154 0.000 1.120 38 F HN 0.188 nan 8.300 nan 0.000 0.495 39 K N 4.280 124.776 120.400 0.160 0.000 2.265 39 K HA 0.607 4.929 4.320 0.003 0.000 0.267 39 K C -1.662 175.019 176.600 0.135 0.000 0.994 39 K CA -0.664 55.730 56.287 0.179 0.000 0.860 39 K CB 0.739 33.318 32.500 0.133 0.000 1.099 39 K HN 0.564 nan 8.250 nan 0.000 0.448 40 L N 3.350 124.647 121.223 0.124 0.000 2.280 40 L HA 0.295 4.637 4.340 0.003 0.000 0.287 40 L C -0.175 176.719 176.870 0.040 0.000 1.023 40 L CA -0.185 54.682 54.840 0.046 0.000 0.819 40 L CB 1.699 43.748 42.059 -0.017 0.000 1.212 40 L HN 0.575 nan 8.230 nan 0.000 0.420 41 S N 1.224 116.946 115.700 0.037 0.000 2.576 41 S HA 0.481 4.953 4.470 0.003 0.000 0.276 41 S C 0.700 175.313 174.600 0.022 0.000 1.339 41 S CA -0.367 57.858 58.200 0.040 0.000 1.039 41 S CB 1.020 64.248 63.200 0.046 0.000 0.902 41 S HN 0.785 nan 8.310 nan 0.000 0.516 42 G N 0.059 108.877 108.800 0.031 0.000 2.651 42 G HA2 0.460 4.421 3.960 0.003 0.000 0.260 42 G HA3 0.460 4.421 3.960 0.003 0.000 0.260 42 G C 1.092 175.999 174.900 0.011 0.000 1.216 42 G CA -0.114 45.001 45.100 0.025 0.000 0.913 42 G HN 1.437 nan 8.290 nan 0.000 0.535 43 G N -1.186 107.613 108.800 -0.001 0.000 2.268 43 G HA2 -0.225 3.736 3.960 0.003 0.000 0.240 43 G HA3 -0.225 3.736 3.960 0.003 0.000 0.240 43 G C 0.372 175.270 174.900 -0.003 0.000 1.010 43 G CA 0.946 46.046 45.100 -0.001 0.000 0.618 43 G HN 0.850 nan 8.290 nan 0.000 0.516 44 K N -0.057 120.337 120.400 -0.011 0.000 2.532 44 K HA 0.510 4.832 4.320 0.003 0.000 0.265 44 K C -0.236 176.317 176.600 -0.078 0.000 0.948 44 K CA -0.752 55.531 56.287 -0.006 0.000 0.842 44 K CB 1.681 34.208 32.500 0.046 0.000 1.392 44 K HN 0.235 nan 8.250 nan 0.000 0.436 45 Q N 0.558 120.296 119.800 -0.104 0.000 2.394 45 Q HA 0.576 4.918 4.340 0.003 0.000 0.248 45 Q C -0.814 174.929 176.000 -0.427 0.000 0.992 45 Q CA -0.304 55.282 55.803 -0.362 0.000 0.888 45 Q CB 1.259 29.825 28.738 -0.287 0.000 1.257 45 Q HN 0.600 nan 8.270 nan 0.000 0.462 46 A N 0.299 122.583 122.820 -0.893 0.000 2.604 46 A HA 0.837 5.158 4.320 0.003 0.000 0.295 46 A C -0.963 176.106 177.584 -0.859 0.000 1.067 46 A CA -0.005 51.599 52.037 -0.723 0.000 0.683 46 A CB 1.999 20.855 19.000 -0.240 0.000 1.281 46 A HN 0.733 nan 8.150 nan 0.000 0.407 47 G N -0.173 108.326 108.800 -0.502 0.000 2.623 47 G HA2 0.793 4.755 3.960 0.003 0.000 0.290 47 G HA3 0.793 4.755 3.960 0.003 0.000 0.290 47 G C -0.893 174.048 174.900 0.068 0.000 1.437 47 G CA -0.021 45.079 45.100 0.001 0.000 0.798 47 G HN 1.793 nan 8.290 nan 0.000 0.488 48 M N -0.594 118.891 119.600 -0.192 0.000 2.622 48 M HA 0.914 5.396 4.480 0.003 0.000 0.276 48 M C -0.370 175.559 176.300 -0.618 0.000 1.265 48 M CA -0.847 54.057 55.300 -0.661 0.000 0.850 48 M CB 2.255 34.514 32.600 -0.568 0.000 1.720 48 M HN 1.520 nan 8.290 nan 0.000 0.465 49 G N 0.651 109.076 108.800 -0.625 0.000 2.601 49 G HA2 0.649 4.610 3.960 0.003 0.000 0.291 49 G HA3 0.649 4.610 3.960 0.003 0.000 0.291 49 G C -2.523 172.486 174.900 0.182 0.000 1.456 49 G CA -0.781 44.364 45.100 0.075 0.000 0.804 49 G HN 0.886 nan 8.290 nan 0.000 0.499 50 Q N 0.444 120.400 119.800 0.259 0.000 2.379 50 Q HA 0.489 4.831 4.340 0.003 0.000 0.278 50 Q C -1.064 175.007 176.000 0.118 0.000 1.068 50 Q CA -1.285 54.547 55.803 0.048 0.000 0.816 50 Q CB 2.548 31.120 28.738 -0.278 0.000 1.387 50 Q HN 0.248 nan 8.270 nan 0.000 0.413 51 K N 1.517 121.958 120.400 0.069 0.000 2.412 51 K HA 0.248 4.569 4.320 0.003 0.000 0.281 51 K C -0.081 176.514 176.600 -0.009 0.000 1.027 51 K CA -0.125 56.190 56.287 0.046 0.000 0.989 51 K CB 0.884 33.402 32.500 0.030 0.000 0.935 51 K HN 0.587 nan 8.250 nan 0.000 0.475 52 V N -1.124 118.778 119.914 -0.019 0.000 2.513 52 V HA 0.569 4.691 4.120 0.003 0.000 0.299 52 V C 0.302 176.327 176.094 -0.116 0.000 1.035 52 V CA -1.125 61.136 62.300 -0.065 0.000 0.889 52 V CB 1.595 33.391 31.823 -0.045 0.000 0.988 52 V HN 0.663 nan 8.190 nan 0.000 0.440 53 A N 5.942 128.705 122.820 -0.096 0.000 3.077 53 A HA 0.523 4.844 4.320 0.003 0.000 0.255 53 A C 0.345 177.881 177.584 -0.080 0.000 1.728 53 A CA -0.348 51.640 52.037 -0.082 0.000 1.383 53 A CB -1.100 17.881 19.000 -0.032 0.000 1.097 53 A HN 0.873 nan 8.150 nan 0.000 0.634 54 L N 0.641 121.745 121.223 -0.198 0.000 2.456 54 L HA 0.126 4.468 4.340 0.003 0.000 0.272 54 L C 0.521 177.473 176.870 0.138 0.000 1.189 54 L CA 0.308 55.052 54.840 -0.160 0.000 0.846 54 L CB 0.498 42.334 42.059 -0.372 0.000 1.111 54 L HN 0.468 nan 8.230 nan 0.000 0.475 55 K N 3.220 123.840 120.400 0.367 0.000 2.123 55 K HA 0.424 4.745 4.320 0.003 0.000 0.259 55 K C -2.387 174.429 176.600 0.361 0.000 0.960 55 K CA -1.753 54.735 56.287 0.334 0.000 0.872 55 K CB 1.174 33.807 32.500 0.221 0.000 1.079 55 K HN 0.255 nan 8.250 nan 0.000 0.440 56 P HA 0.004 nan 4.420 nan 0.000 0.274 56 P C -0.498 176.790 177.300 -0.021 0.000 1.237 56 P CA -0.154 62.903 63.100 -0.072 0.000 0.793 56 P CB 0.357 31.963 31.700 -0.157 0.000 0.977 57 N N -0.421 118.240 118.700 -0.064 0.000 2.714 57 N HA -0.153 4.589 4.740 0.003 0.000 0.252 57 N C -1.218 174.278 175.510 -0.023 0.000 1.014 57 N CA 1.023 54.052 53.050 -0.035 0.000 0.735 57 N CB -1.428 37.034 38.487 -0.042 0.000 0.924 57 N HN 0.364 nan 8.380 nan 0.000 0.540 58 T N 0.149 114.706 114.554 0.005 0.000 2.900 58 T HA 0.461 4.813 4.350 0.003 0.000 0.295 58 T C -0.191 174.406 174.700 -0.172 0.000 1.044 58 T CA -0.453 61.583 62.100 -0.107 0.000 0.995 58 T CB 1.719 70.502 68.868 -0.141 0.000 1.072 58 T HN 0.058 nan 8.240 nan 0.000 0.473 59 T N 2.731 117.083 114.554 -0.336 0.000 2.799 59 T HA 0.601 4.953 4.350 0.003 0.000 0.286 59 T C -1.173 173.154 174.700 -0.621 0.000 0.973 59 T CA -0.258 61.640 62.100 -0.337 0.000 1.035 59 T CB 0.205 68.951 68.868 -0.203 0.000 0.932 59 T HN 0.412 nan 8.240 nan 0.000 0.469 60 Y N 1.193 121.185 120.300 -0.514 0.000 2.545 60 Y HA 0.638 5.190 4.550 0.003 0.000 0.348 60 Y C -0.183 175.425 175.900 -0.487 0.000 1.002 60 Y CA -1.347 56.437 58.100 -0.526 0.000 1.039 60 Y CB 1.445 39.498 38.460 -0.679 0.000 1.271 60 Y HN 0.459 nan 8.280 nan 0.000 0.467 61 I N 3.467 124.029 120.570 -0.014 0.000 2.406 61 I HA 0.376 4.548 4.170 0.003 0.000 0.290 61 I C -1.254 174.981 176.117 0.197 0.000 0.999 61 I CA -0.771 60.578 61.300 0.081 0.000 1.124 61 I CB 1.602 39.648 38.000 0.077 0.000 1.289 61 I HN 0.293 nan 8.210 nan 0.000 0.441 62 L N 5.921 127.322 121.223 0.297 0.000 2.307 62 L HA 0.953 5.295 4.340 0.003 0.000 0.284 62 L C -0.073 176.896 176.870 0.165 0.000 1.023 62 L CA 0.256 55.272 54.840 0.292 0.000 0.810 62 L CB 1.420 43.724 42.059 0.408 0.000 1.231 62 L HN 0.712 nan 8.230 nan 0.000 0.423 63 G N 3.221 112.090 108.800 0.115 0.000 2.696 63 G HA2 0.876 4.838 3.960 0.003 0.000 0.295 63 G HA3 0.876 4.838 3.960 0.003 0.000 0.295 63 G C -2.000 172.852 174.900 -0.079 0.000 1.398 63 G CA -0.143 44.906 45.100 -0.084 0.000 0.920 63 G HN 1.034 nan 8.290 nan 0.000 0.492 64 A N 0.022 122.631 122.820 -0.352 0.000 2.605 64 A HA 0.721 5.042 4.320 0.003 0.000 0.294 64 A C -2.074 175.406 177.584 -0.175 0.000 1.062 64 A CA -0.799 51.203 52.037 -0.058 0.000 0.682 64 A CB 0.821 19.920 19.000 0.165 0.000 1.278 64 A HN 0.703 nan 8.150 nan 0.000 0.410 65 W N 0.678 122.029 121.300 0.085 0.000 2.417 65 W HA 0.585 5.246 4.660 0.002 0.000 0.317 65 W C 0.655 177.274 176.519 0.167 0.000 1.121 65 W CA 0.778 58.208 57.345 0.142 0.000 1.208 65 W CB 2.282 31.597 29.460 -0.241 0.000 1.253 65 W HN 1.130 nan 8.180 nan 0.000 0.533 66 G N 2.235 111.309 108.800 0.456 0.000 2.698 66 G HA2 0.745 4.707 3.960 0.003 0.000 0.293 66 G HA3 0.745 4.707 3.960 0.003 0.000 0.293 66 G C -1.766 172.992 174.900 -0.237 0.000 1.437 66 G CA -1.198 43.757 45.100 -0.242 0.000 0.852 66 G HN 0.391 nan 8.290 nan 0.000 0.499 67 K N -0.294 119.498 120.400 -1.014 0.000 2.578 67 K HA 0.600 4.922 4.320 0.003 0.000 0.269 67 K C -1.723 174.335 176.600 -0.903 0.000 0.941 67 K CA -0.974 54.906 56.287 -0.677 0.000 0.847 67 K CB 1.495 33.527 32.500 -0.780 0.000 1.397 67 K HN 0.247 nan 8.250 nan 0.000 0.422 68 F N 1.311 121.126 119.950 -0.225 0.000 2.382 68 F HA 0.166 4.695 4.527 0.003 0.000 0.331 68 F C 2.033 177.609 175.800 -0.373 0.000 1.121 68 F CA 0.213 58.103 58.000 -0.184 0.000 1.183 68 F CB 1.815 40.827 39.000 0.019 0.000 1.207 68 F HN 0.852 nan 8.300 nan 0.000 0.555 69 T N -0.617 113.801 114.554 -0.226 0.000 2.951 69 T HA 0.402 4.754 4.350 0.003 0.000 0.268 69 T C 0.470 175.110 174.700 -0.100 0.000 1.073 69 T CA 0.663 62.597 62.100 -0.276 0.000 1.134 69 T CB -0.108 68.585 68.868 -0.291 0.000 0.884 69 T HN 0.623 nan 8.240 nan 0.000 0.479 70 A N 0.136 122.946 122.820 -0.017 0.000 2.602 70 A HA 0.643 4.964 4.320 0.003 0.000 0.290 70 A C -0.787 176.779 177.584 -0.030 0.000 1.114 70 A CA -1.103 50.922 52.037 -0.021 0.000 0.683 70 A CB 1.052 20.033 19.000 -0.030 0.000 1.281 70 A HN 0.253 nan 8.150 nan 0.000 0.416 71 K N 1.256 121.622 120.400 -0.057 0.000 2.472 71 K HA 0.225 4.547 4.320 0.003 0.000 0.280 71 K C -2.052 174.419 176.600 -0.215 0.000 1.028 71 K CA -0.681 55.538 56.287 -0.112 0.000 1.045 71 K CB 0.205 32.658 32.500 -0.078 0.000 0.902 71 K HN 0.503 nan 8.250 nan 0.000 0.478 72 P HA 0.138 nan 4.420 nan 0.000 0.279 72 P C 0.298 177.395 177.300 -0.338 0.000 1.276 72 P CA -0.479 62.285 63.100 -0.561 0.000 0.801 72 P CB 0.949 31.833 31.700 -1.360 0.000 1.127 73 G N -0.525 108.105 108.800 -0.283 0.000 2.404 73 G HA2 -0.060 3.902 3.960 0.003 0.000 0.213 73 G HA3 -0.060 3.902 3.960 0.003 0.000 0.213 73 G C 0.976 175.766 174.900 -0.183 0.000 1.189 73 G CA 1.692 46.680 45.100 -0.187 0.000 0.796 73 G HN 0.703 nan 8.290 nan 0.000 0.532 74 T N -2.336 112.066 114.554 -0.253 0.000 2.233 74 T HA 0.530 4.881 4.350 0.003 0.000 0.172 74 T C 0.121 174.750 174.700 -0.119 0.000 0.740 74 T CA 0.461 62.449 62.100 -0.186 0.000 1.172 74 T CB 0.417 69.067 68.868 -0.364 0.000 2.941 74 T HN 0.708 nan 8.240 nan 0.000 0.398 75 Y N -1.195 119.059 120.300 -0.077 0.000 2.750 75 Y HA 0.770 5.321 4.550 0.003 0.000 0.335 75 Y C -1.242 174.726 175.900 0.113 0.000 1.252 75 Y CA -2.254 55.887 58.100 0.067 0.000 1.064 75 Y CB 1.047 39.535 38.460 0.047 0.000 1.321 75 Y HN 0.763 nan 8.280 nan 0.000 0.451 76 C N 2.014 121.491 119.300 0.295 0.000 2.482 76 C HA 0.677 5.138 4.460 0.003 0.000 0.317 76 C C -1.427 173.603 174.990 0.066 0.000 1.197 76 C CA -0.228 58.692 59.018 -0.163 0.000 1.432 76 C CB 0.483 27.520 27.740 -1.172 0.000 2.062 76 C HN 0.798 nan 8.230 nan 0.000 0.471 77 D N 3.098 123.569 120.400 0.118 0.000 2.185 77 D HA 0.571 5.213 4.640 0.003 0.000 0.247 77 D C -0.765 175.581 176.300 0.076 0.000 1.027 77 D CA -0.033 54.056 54.000 0.149 0.000 0.861 77 D CB 2.235 43.131 40.800 0.161 0.000 1.202 77 D HN 0.390 nan 8.370 nan 0.000 0.453 78 V N 3.345 123.333 119.914 0.124 0.000 2.409 78 V HA 0.502 4.623 4.120 0.003 0.000 0.291 78 V C 0.016 176.098 176.094 -0.020 0.000 1.020 78 V CA -0.577 61.761 62.300 0.063 0.000 0.848 78 V CB 1.144 33.148 31.823 0.303 0.000 0.990 78 V HN 0.368 nan 8.190 nan 0.000 0.430 79 I N 4.643 125.081 120.570 -0.220 0.000 2.686 79 I HA 0.565 4.737 4.170 0.003 0.000 0.295 79 I C -0.903 175.097 176.117 -0.195 0.000 1.114 79 I CA -1.021 60.163 61.300 -0.195 0.000 1.038 79 I CB 2.564 40.452 38.000 -0.188 0.000 1.238 79 I HN 0.220 nan 8.210 nan 0.000 0.420 80 V N 5.491 125.311 119.914 -0.156 0.000 2.409 80 V HA 0.424 4.546 4.120 0.003 0.000 0.291 80 V C -0.417 175.489 176.094 -0.314 0.000 1.020 80 V CA -0.406 61.830 62.300 -0.107 0.000 0.848 80 V CB 1.606 33.430 31.823 0.002 0.000 0.990 80 V HN 0.831 nan 8.190 nan 0.000 0.430 81 Q N 5.226 124.879 119.800 -0.245 0.000 2.423 81 Q HA 0.853 5.195 4.340 0.003 0.000 0.278 81 Q C -1.719 174.109 176.000 -0.287 0.000 1.097 81 Q CA -0.935 54.547 55.803 -0.535 0.000 0.809 81 Q CB 3.108 31.532 28.738 -0.523 0.000 1.391 81 Q HN 0.726 nan 8.270 nan 0.000 0.428 82 Y N -3.002 117.085 120.300 -0.355 0.000 2.662 82 Y HA 0.415 4.966 4.550 0.003 0.000 0.334 82 Y C -1.296 174.569 175.900 -0.059 0.000 1.185 82 Y CA -1.247 56.817 58.100 -0.059 0.000 1.074 82 Y CB 0.865 39.381 38.460 0.093 0.000 1.330 82 Y HN 0.645 nan 8.280 nan 0.000 0.458 83 H N 2.727 122.047 119.070 0.417 0.000 2.525 83 H HA 0.454 5.012 4.556 0.003 0.000 0.339 83 H C -0.094 175.455 175.328 0.369 0.000 1.109 83 H CA -0.449 55.819 56.048 0.366 0.000 1.352 83 H CB 1.630 31.569 29.762 0.296 0.000 1.461 83 H HN 0.568 nan 8.280 nan 0.000 0.533 84 L N 1.855 123.300 121.223 0.369 0.000 2.464 84 L HA 0.095 4.436 4.340 0.003 0.000 0.264 84 L C 1.275 178.271 176.870 0.209 0.000 1.199 84 L CA 0.013 55.006 54.840 0.254 0.000 0.818 84 L CB 0.498 42.655 42.059 0.164 0.000 1.102 84 L HN 0.449 nan 8.230 nan 0.000 0.473 85 K N 1.424 121.898 120.400 0.122 0.000 3.173 85 K HA 0.046 4.368 4.320 0.003 0.000 0.255 85 K C -0.537 176.099 176.600 0.060 0.000 1.235 85 K CA -0.338 56.003 56.287 0.089 0.000 1.250 85 K CB -0.210 32.324 32.500 0.057 0.000 1.382 85 K HN 0.558 nan 8.250 nan 0.000 0.421 86 D N -1.034 119.410 120.400 0.073 0.000 2.437 86 D HA 0.127 4.768 4.640 0.003 0.000 0.259 86 D C 1.000 177.330 176.300 0.050 0.000 1.118 86 D CA -0.509 53.523 54.000 0.054 0.000 1.017 86 D CB 0.983 41.816 40.800 0.055 0.000 1.120 86 D HN -0.022 nan 8.370 nan 0.000 0.541 87 A N 0.981 123.823 122.820 0.036 0.000 1.884 87 A HA -0.287 4.035 4.320 0.003 0.000 0.219 87 A C 1.352 178.955 177.584 0.032 0.000 1.197 87 A CA 2.390 54.444 52.037 0.028 0.000 0.637 87 A CB -1.209 17.804 19.000 0.022 0.000 0.827 87 A HN 0.783 nan 8.150 nan 0.000 0.450 88 N N -1.446 117.278 118.700 0.041 0.000 2.279 88 N HA 0.165 4.907 4.740 0.003 0.000 0.226 88 N C -0.301 175.254 175.510 0.075 0.000 1.126 88 N CA 0.153 53.229 53.050 0.044 0.000 0.846 88 N CB -0.824 37.684 38.487 0.036 0.000 1.050 88 N HN 0.421 nan 8.380 nan 0.000 0.502 89 N N 0.037 118.794 118.700 0.095 0.000 2.652 89 N HA -0.187 4.555 4.740 0.003 0.000 0.281 89 N C -1.048 174.616 175.510 0.257 0.000 1.084 89 N CA 0.975 54.128 53.050 0.172 0.000 0.775 89 N CB -0.852 37.712 38.487 0.127 0.000 0.923 89 N HN 0.328 nan 8.380 nan 0.000 0.558 90 T N 1.518 116.182 114.554 0.184 0.000 2.934 90 T HA -0.089 4.262 4.350 0.003 0.000 0.306 90 T C 0.053 174.858 174.700 0.174 0.000 1.042 90 T CA 0.278 62.467 62.100 0.148 0.000 1.145 90 T CB 0.262 69.181 68.868 0.086 0.000 0.982 90 T HN 0.203 nan 8.240 nan 0.000 0.544 91 Y N 3.353 123.591 120.300 -0.104 0.000 2.326 91 Y HA 0.465 5.017 4.550 0.003 0.000 0.337 91 Y C -0.475 175.268 175.900 -0.263 0.000 1.023 91 Y CA -1.173 56.736 58.100 -0.318 0.000 1.143 91 Y CB 0.720 38.954 38.460 -0.376 0.000 1.183 91 Y HN 0.343 nan 8.280 nan 0.000 0.485 92 V N 6.828 126.315 119.914 -0.711 0.000 2.417 92 V HA 0.387 4.509 4.120 0.003 0.000 0.291 92 V C -0.818 174.661 176.094 -1.025 0.000 1.024 92 V CA -0.741 61.121 62.300 -0.730 0.000 0.861 92 V CB 1.509 32.929 31.823 -0.672 0.000 0.985 92 V HN 0.663 nan 8.190 nan 0.000 0.436 93 Q N 3.944 123.325 119.800 -0.699 0.000 2.325 93 Q HA 0.453 4.795 4.340 0.003 0.000 0.270 93 Q C -0.968 174.756 176.000 -0.460 0.000 1.020 93 Q CA -0.574 54.870 55.803 -0.597 0.000 0.785 93 Q CB 1.974 30.463 28.738 -0.415 0.000 1.259 93 Q HN 0.636 nan 8.270 nan 0.000 0.452 94 N N 4.024 122.412 118.700 -0.520 0.000 2.462 94 N HA 0.360 5.102 4.740 0.003 0.000 0.242 94 N C -0.795 174.551 175.510 -0.274 0.000 1.010 94 N CA 0.061 52.845 53.050 -0.442 0.000 0.939 94 N CB 1.115 39.100 38.487 -0.836 0.000 1.127 94 N HN 0.480 nan 8.380 nan 0.000 0.509 95 I N 2.578 123.037 120.570 -0.186 0.000 2.433 95 I HA 0.349 4.521 4.170 0.003 0.000 0.292 95 I C -0.215 175.843 176.117 -0.099 0.000 1.001 95 I CA -0.748 60.472 61.300 -0.132 0.000 1.119 95 I CB 1.789 39.702 38.000 -0.144 0.000 1.289 95 I HN 0.142 nan 8.210 nan 0.000 0.438 96 L N 6.449 127.642 121.223 -0.051 0.000 2.280 96 L HA 0.553 4.895 4.340 0.003 0.000 0.287 96 L C -0.102 176.716 176.870 -0.085 0.000 1.023 96 L CA -0.527 54.250 54.840 -0.104 0.000 0.819 96 L CB 1.302 43.352 42.059 -0.016 0.000 1.212 96 L HN 0.546 nan 8.230 nan 0.000 0.420 97 R N 3.304 123.676 120.500 -0.214 0.000 2.265 97 R HA 0.535 4.877 4.340 0.003 0.000 0.328 97 R C -1.432 174.782 176.300 -0.144 0.000 0.969 97 R CA -0.375 55.654 56.100 -0.119 0.000 0.832 97 R CB 0.799 30.965 30.300 -0.224 0.000 1.139 97 R HN 0.333 nan 8.270 nan 0.000 0.457 98 F N 2.118 122.128 119.950 0.100 0.000 2.421 98 F HA 0.301 4.830 4.527 0.003 0.000 0.337 98 F C 1.209 177.227 175.800 0.365 0.000 1.105 98 F CA -0.339 57.797 58.000 0.227 0.000 1.049 98 F CB 2.455 41.649 39.000 0.323 0.000 1.139 98 F HN 0.629 nan 8.300 nan 0.000 0.479 99 T N -2.304 112.549 114.554 0.499 0.000 3.130 99 T HA 0.247 4.598 4.350 0.003 0.000 0.288 99 T C 0.024 174.937 174.700 0.356 0.000 0.936 99 T CA -0.318 62.002 62.100 0.366 0.000 0.897 99 T CB -0.205 68.752 68.868 0.149 0.000 1.178 99 T HN 0.334 nan 8.240 nan 0.000 0.543 100 E N 2.331 122.793 120.200 0.436 0.000 2.349 100 E HA 0.443 4.795 4.350 0.003 0.000 0.262 100 E C 1.144 177.915 176.600 0.286 0.000 1.088 100 E CA 0.215 56.795 56.400 0.299 0.000 0.899 100 E CB 1.156 31.030 29.700 0.290 0.000 1.044 100 E HN 0.375 nan 8.360 nan 0.000 0.420 101 T N -2.633 112.014 114.554 0.155 0.000 3.054 101 T HA 0.186 4.537 4.350 0.003 0.000 0.255 101 T C -0.057 174.640 174.700 -0.006 0.000 1.035 101 T CA -0.386 61.755 62.100 0.068 0.000 0.941 101 T CB 0.171 69.063 68.868 0.039 0.000 1.026 101 T HN 0.176 nan 8.240 nan 0.000 0.533 102 D N 0.376 120.813 120.400 0.062 0.000 2.299 102 D HA 0.256 4.898 4.640 0.003 0.000 0.243 102 D C -0.681 175.723 176.300 0.173 0.000 0.982 102 D CA -0.717 53.329 54.000 0.076 0.000 0.924 102 D CB 1.095 41.991 40.800 0.159 0.000 1.238 102 D HN 0.327 nan 8.370 nan 0.000 0.484 103 W N 0.865 122.307 121.300 0.235 0.000 2.385 103 W HA 0.067 4.728 4.660 0.002 0.000 0.336 103 W C 0.467 177.339 176.519 0.589 0.000 1.351 103 W CA 0.466 58.037 57.345 0.377 0.000 1.295 103 W CB 0.343 29.989 29.460 0.309 0.000 1.239 103 W HN -0.063 nan 8.180 nan 0.000 0.565 104 T N 4.026 119.162 114.554 0.970 0.000 2.921 104 T HA 0.191 4.543 4.350 0.003 0.000 0.297 104 T C -1.643 173.340 174.700 0.472 0.000 1.013 104 T CA -0.628 61.877 62.100 0.675 0.000 0.990 104 T CB 0.969 70.134 68.868 0.494 0.000 1.023 104 T HN 0.151 nan 8.240 nan 0.000 0.447 105 Y N 2.989 123.111 120.300 -0.297 0.000 2.328 105 Y HA 0.574 5.126 4.550 0.003 0.000 0.337 105 Y C -0.034 175.702 175.900 -0.275 0.000 1.008 105 Y CA -0.469 57.179 58.100 -0.754 0.000 1.129 105 Y CB 0.695 38.255 38.460 -1.501 0.000 1.185 105 Y HN 0.445 nan 8.280 nan 0.000 0.476 106 K N 5.489 125.508 120.400 -0.635 0.000 2.375 106 K HA 0.467 4.789 4.320 0.003 0.000 0.249 106 K C -1.434 174.851 176.600 -0.526 0.000 0.942 106 K CA -1.104 54.909 56.287 -0.456 0.000 0.806 106 K CB 2.547 34.742 32.500 -0.508 0.000 1.227 106 K HN 0.709 nan 8.250 nan 0.000 0.430 107 Q N -0.551 119.110 119.800 -0.230 0.000 2.416 107 Q HA 0.687 5.029 4.340 0.003 0.000 0.281 107 Q C -1.663 174.339 176.000 0.004 0.000 1.067 107 Q CA -1.125 54.626 55.803 -0.088 0.000 0.809 107 Q CB 2.350 31.109 28.738 0.035 0.000 1.418 107 Q HN 0.289 nan 8.270 nan 0.000 0.411 108 V N 1.650 121.617 119.914 0.089 0.000 2.638 108 V HA 0.584 4.706 4.120 0.003 0.000 0.306 108 V C -1.300 174.950 176.094 0.259 0.000 1.052 108 V CA -0.573 61.816 62.300 0.148 0.000 0.885 108 V CB 2.047 33.948 31.823 0.129 0.000 0.999 108 V HN 0.741 nan 8.190 nan 0.000 0.424 109 V N 8.236 128.268 119.914 0.197 0.000 2.394 109 V HA 0.651 4.773 4.120 0.003 0.000 0.282 109 V C -0.250 175.993 176.094 0.250 0.000 1.031 109 V CA -0.304 62.085 62.300 0.150 0.000 0.881 109 V CB 0.909 32.769 31.823 0.061 0.000 0.982 109 V HN 0.848 nan 8.190 nan 0.000 0.451 110 F N 1.303 121.324 119.950 0.119 0.000 2.626 110 F HA 0.863 5.391 4.527 0.003 0.000 0.311 110 F C -0.473 175.428 175.800 0.168 0.000 1.088 110 F CA -0.782 57.298 58.000 0.134 0.000 0.949 110 F CB 1.925 41.018 39.000 0.156 0.000 1.322 110 F HN 0.246 nan 8.300 nan 0.000 0.461 111 T N 0.927 115.647 114.554 0.277 0.000 2.812 111 T HA 0.479 4.831 4.350 0.003 0.000 0.282 111 T C -0.330 174.546 174.700 0.294 0.000 0.990 111 T CA -0.684 61.515 62.100 0.166 0.000 0.960 111 T CB 1.387 70.302 68.868 0.077 0.000 0.948 111 T HN 0.923 nan 8.240 nan 0.000 0.438 112 T N 2.542 117.262 114.554 0.278 0.000 2.899 112 T HA 0.463 4.815 4.350 0.003 0.000 0.295 112 T C -2.265 172.431 174.700 -0.007 0.000 1.033 112 T CA -1.474 60.747 62.100 0.202 0.000 1.084 112 T CB 0.479 69.487 68.868 0.234 0.000 0.979 112 T HN 0.266 nan 8.240 nan 0.000 0.532 113 P HA 0.195 nan 4.420 nan 0.000 0.277 113 P C 0.293 177.410 177.300 -0.305 0.000 1.276 113 P CA -0.295 62.702 63.100 -0.171 0.000 0.788 113 P CB 0.617 32.235 31.700 -0.136 0.000 1.114 114 D N -1.496 118.781 120.400 -0.204 0.000 2.348 114 D HA 0.098 4.740 4.640 0.003 0.000 0.216 114 D C 0.281 176.436 176.300 -0.241 0.000 0.970 114 D CA 0.411 54.303 54.000 -0.180 0.000 0.889 114 D CB -0.190 40.553 40.800 -0.094 0.000 0.912 114 D HN 0.487 nan 8.370 nan 0.000 0.524 115 A N -0.878 121.731 122.820 -0.353 0.000 2.594 115 A HA 0.546 4.868 4.320 0.003 0.000 0.296 115 A C -1.715 175.631 177.584 -0.397 0.000 1.061 115 A CA -0.932 50.918 52.037 -0.312 0.000 0.689 115 A CB 0.656 19.595 19.000 -0.101 0.000 1.280 115 A HN 0.000 nan 8.150 nan 0.000 0.406 116 F N 0.788 120.750 119.950 0.020 0.000 2.422 116 F HA 0.560 5.089 4.527 0.003 0.000 0.333 116 F C 1.487 177.341 175.800 0.089 0.000 1.095 116 F CA 0.435 58.466 58.000 0.051 0.000 1.038 116 F CB 2.206 41.215 39.000 0.015 0.000 1.156 116 F HN 0.698 nan 8.300 nan 0.000 0.483 117 G N 0.302 109.303 108.800 0.335 0.000 2.838 117 G HA2 0.242 4.204 3.960 0.003 0.000 0.210 117 G HA3 0.242 4.204 3.960 0.003 0.000 0.210 117 G C -0.086 174.937 174.900 0.206 0.000 1.153 117 G CA 0.527 45.766 45.100 0.232 0.000 0.778 117 G HN 0.610 nan 8.290 nan 0.000 0.539 118 S N -0.527 115.357 115.700 0.308 0.000 2.579 118 S HA 0.429 4.901 4.470 0.003 0.000 0.272 118 S C -1.913 172.797 174.600 0.184 0.000 1.141 118 S CA -0.880 57.458 58.200 0.231 0.000 0.843 118 S CB 2.127 65.527 63.200 0.333 0.000 1.122 118 S HN -0.115 nan 8.310 nan 0.000 0.468 119 D N 3.032 123.489 120.400 0.095 0.000 2.434 119 D HA 0.337 4.979 4.640 0.003 0.000 0.252 119 D C -2.255 174.037 176.300 -0.014 0.000 1.185 119 D CA -0.448 53.550 54.000 -0.002 0.000 0.886 119 D CB 0.264 41.072 40.800 0.013 0.000 1.148 119 D HN 0.307 nan 8.370 nan 0.000 0.483 120 P HA 0.083 nan 4.420 nan 0.000 0.266 120 P C -0.478 176.825 177.300 0.006 0.000 1.195 120 P CA 0.159 63.198 63.100 -0.101 0.000 0.768 120 P CB 0.745 32.211 31.700 -0.390 0.000 0.838 121 E N 0.938 121.189 120.200 0.085 0.000 2.293 121 E HA 0.417 4.769 4.350 0.003 0.000 0.270 121 E C -1.297 175.399 176.600 0.159 0.000 0.879 121 E CA -0.766 55.712 56.400 0.129 0.000 0.756 121 E CB 1.623 31.413 29.700 0.150 0.000 1.208 121 E HN 0.314 nan 8.360 nan 0.000 0.428 122 F N 3.009 123.002 119.950 0.073 0.000 2.408 122 F HA 0.511 5.039 4.527 0.003 0.000 0.344 122 F C -1.178 174.720 175.800 0.163 0.000 1.112 122 F CA -0.428 57.629 58.000 0.096 0.000 1.096 122 F CB 0.787 39.842 39.000 0.092 0.000 1.129 122 F HN 0.134 nan 8.300 nan 0.000 0.486 123 V N 7.444 126.899 119.914 -0.766 0.000 2.686 123 V HA 0.389 4.511 4.120 0.003 0.000 0.306 123 V C -1.118 174.558 176.094 -0.697 0.000 1.065 123 V CA -0.876 61.162 62.300 -0.437 0.000 0.894 123 V CB 1.740 33.562 31.823 -0.001 0.000 1.004 123 V HN 0.786 nan 8.190 nan 0.000 0.424 124 L N 4.955 125.947 121.223 -0.385 0.000 2.280 124 L HA 0.634 4.976 4.340 0.003 0.000 0.287 124 L C -1.180 175.704 176.870 0.022 0.000 1.023 124 L CA 0.104 54.827 54.840 -0.195 0.000 0.819 124 L CB 0.991 42.974 42.059 -0.127 0.000 1.212 124 L HN 0.827 nan 8.230 nan 0.000 0.420 125 W N 7.147 128.346 121.300 -0.167 0.000 2.647 125 W HA 0.353 5.015 4.660 0.003 0.000 0.328 125 W C -1.396 175.030 176.519 -0.155 0.000 1.018 125 W CA -0.968 56.295 57.345 -0.137 0.000 1.245 125 W CB 1.726 31.144 29.460 -0.070 0.000 1.356 125 W HN 0.545 nan 8.180 nan 0.000 0.443 126 K N 4.332 124.104 120.400 -1.046 0.000 2.266 126 K HA 0.064 4.386 4.320 0.003 0.000 0.274 126 K C 0.719 176.655 176.600 -1.107 0.000 1.090 126 K CA 0.088 55.859 56.287 -0.861 0.000 0.925 126 K CB 0.858 32.981 32.500 -0.628 0.000 1.225 126 K HN 0.527 nan 8.250 nan 0.000 0.458 127 D N 2.871 122.797 120.400 -0.790 0.000 2.178 127 D HA -0.169 4.473 4.640 0.003 0.000 0.202 127 D C -0.021 176.011 176.300 -0.447 0.000 0.974 127 D CA 0.929 54.600 54.000 -0.548 0.000 0.841 127 D CB 0.201 40.621 40.800 -0.633 0.000 0.953 127 D HN 0.639 nan 8.370 nan 0.000 0.478 128 D N -1.286 118.858 120.400 -0.427 0.000 2.455 128 D HA 0.266 4.907 4.640 0.003 0.000 0.241 128 D C -0.240 175.949 176.300 -0.185 0.000 1.138 128 D CA 0.340 54.180 54.000 -0.266 0.000 0.877 128 D CB 1.047 41.732 40.800 -0.191 0.000 1.187 128 D HN 0.145 nan 8.370 nan 0.000 0.451 129 A N 2.676 125.414 122.820 -0.136 0.000 2.605 129 A HA 0.295 4.616 4.320 0.003 0.000 0.292 129 A C 0.578 178.126 177.584 -0.060 0.000 1.055 129 A CA -0.167 51.818 52.037 -0.086 0.000 0.969 129 A CB -0.375 18.583 19.000 -0.069 0.000 1.236 129 A HN 0.520 nan 8.150 nan 0.000 0.534 130 S N -0.497 115.159 115.700 -0.073 0.000 2.626 130 S HA 0.096 4.568 4.470 0.003 0.000 0.257 130 S C 1.018 175.601 174.600 -0.029 0.000 1.288 130 S CA 0.551 58.714 58.200 -0.063 0.000 0.980 130 S CB 0.306 63.444 63.200 -0.103 0.000 0.975 130 S HN 0.368 nan 8.310 nan 0.000 0.577 131 N N 0.794 119.479 118.700 -0.026 0.000 2.223 131 N HA -0.003 4.739 4.740 0.003 0.000 0.185 131 N C 0.602 176.118 175.510 0.010 0.000 1.016 131 N CA 0.986 54.031 53.050 -0.008 0.000 0.863 131 N CB -0.760 37.719 38.487 -0.014 0.000 0.983 131 N HN 0.862 nan 8.380 nan 0.000 0.429 132 A N 0.349 123.182 122.820 0.021 0.000 2.531 132 A HA 0.063 4.385 4.320 0.003 0.000 0.236 132 A C -0.165 177.485 177.584 0.109 0.000 1.062 132 A CA 0.005 52.084 52.037 0.069 0.000 0.760 132 A CB 0.023 19.103 19.000 0.133 0.000 0.995 132 A HN 0.372 nan 8.150 nan 0.000 0.501 133 D N -0.085 120.323 120.400 0.013 0.000 2.348 133 D HA 0.471 5.113 4.640 0.003 0.000 0.249 133 D C -0.898 175.315 176.300 -0.146 0.000 1.110 133 D CA 0.386 54.367 54.000 -0.031 0.000 0.967 133 D CB 1.120 41.894 40.800 -0.043 0.000 1.139 133 D HN 0.392 nan 8.370 nan 0.000 0.466 134 F N 1.005 120.733 119.950 -0.369 0.000 2.508 134 F HA 0.346 4.874 4.527 0.003 0.000 0.325 134 F C -1.339 174.280 175.800 -0.301 0.000 1.090 134 F CA -0.770 56.838 58.000 -0.653 0.000 0.945 134 F CB 1.015 39.487 39.000 -0.880 0.000 1.156 134 F HN 0.082 nan 8.300 nan 0.000 0.463 135 Y N 3.786 123.445 120.300 -1.068 0.000 2.352 135 Y HA 0.747 5.299 4.550 0.003 0.000 0.339 135 Y C -0.074 175.408 175.900 -0.697 0.000 0.992 135 Y CA -1.863 55.860 58.100 -0.629 0.000 1.100 135 Y CB 1.369 39.514 38.460 -0.526 0.000 1.192 135 Y HN 0.743 nan 8.280 nan 0.000 0.458 136 A N 2.430 125.293 122.820 0.071 0.000 2.386 136 A HA 0.784 5.106 4.320 0.003 0.000 0.311 136 A C -1.352 176.453 177.584 0.369 0.000 1.068 136 A CA -0.407 51.761 52.037 0.219 0.000 0.743 136 A CB 1.609 20.782 19.000 0.289 0.000 1.258 136 A HN 0.628 nan 8.150 nan 0.000 0.429 137 D N 0.178 120.788 120.400 0.349 0.000 2.599 137 D HA 0.372 5.013 4.640 0.003 0.000 0.252 137 D C -0.800 175.651 176.300 0.252 0.000 1.232 137 D CA 0.017 54.150 54.000 0.222 0.000 0.819 137 D CB 1.083 41.908 40.800 0.042 0.000 1.401 137 D HN 0.430 nan 8.370 nan 0.000 0.429 138 N N 0.596 119.424 118.700 0.213 0.000 2.725 138 N HA -0.178 4.564 4.740 0.003 0.000 0.251 138 N C -0.565 175.101 175.510 0.259 0.000 1.031 138 N CA 0.622 53.815 53.050 0.239 0.000 0.720 138 N CB -1.411 37.247 38.487 0.285 0.000 0.930 138 N HN 0.435 nan 8.380 nan 0.000 0.543 139 I N 0.121 120.841 120.570 0.249 0.000 2.452 139 I HA 0.110 4.282 4.170 0.003 0.000 0.287 139 I C 0.781 176.964 176.117 0.109 0.000 1.079 139 I CA 0.402 61.812 61.300 0.184 0.000 1.387 139 I CB 0.898 39.002 38.000 0.173 0.000 1.404 139 I HN -0.039 nan 8.210 nan 0.000 0.522 140 T N 7.332 121.947 114.554 0.101 0.000 2.886 140 T HA 0.589 4.941 4.350 0.003 0.000 0.292 140 T C -1.054 173.699 174.700 0.089 0.000 1.012 140 T CA -0.434 61.721 62.100 0.092 0.000 0.982 140 T CB 1.829 70.784 68.868 0.145 0.000 1.018 140 T HN 0.288 nan 8.240 nan 0.000 0.451 141 L N 5.479 126.743 121.223 0.070 0.000 2.446 141 L HA 0.796 5.137 4.340 0.003 0.000 0.268 141 L C -0.977 175.977 176.870 0.141 0.000 0.975 141 L CA -0.668 54.245 54.840 0.122 0.000 0.848 141 L CB 1.211 43.320 42.059 0.084 0.000 1.225 141 L HN 0.506 nan 8.230 nan 0.000 0.410 142 V N 1.182 121.203 119.914 0.179 0.000 2.914 142 V HA 0.664 4.786 4.120 0.003 0.000 0.314 142 V C 0.147 176.334 176.094 0.156 0.000 1.084 142 V CA -0.735 61.659 62.300 0.157 0.000 0.963 142 V CB 1.778 33.650 31.823 0.081 0.000 1.025 142 V HN 0.839 nan 8.190 nan 0.000 0.432 143 E N 0.000 120.228 120.200 0.046 0.000 2.725 143 E HA 0.000 4.352 4.350 0.003 0.000 0.291 143 E CA 0.000 56.226 56.400 -0.289 0.000 0.976 143 E CB 0.000 29.572 29.700 -0.214 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440