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 2fpu_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKYLFIDRDG TLISEPPSDF QVDRFDKLAF EPGVIPQLLK LQKAGYKLVM DATA SEQUENCE ITNQDGLGTQ SFPQADFDGP HNLMMQIFTS QGVQFDEVLI CPHLPADECD DATA SEQUENCE CRKPKVKLVE RYLXXXAMDR ANSYVIGDRA TDIQLAENMG INGLRYDRET DATA SEQUENCE LNWPMIGEQL TRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.915 176.000 -0.142 0.000 1.003 4 Q CA 0.000 55.726 55.803 -0.128 0.000 1.022 4 Q CB 0.000 28.639 28.738 -0.164 0.000 1.108 5 K N 2.981 123.248 120.400 -0.222 0.000 2.258 5 K HA 0.492 4.811 4.320 -0.002 0.000 0.284 5 K C -0.915 175.607 176.600 -0.129 0.000 1.051 5 K CA -0.273 55.964 56.287 -0.084 0.000 0.923 5 K CB 0.818 33.177 32.500 -0.236 0.000 1.046 5 K HN 0.450 nan 8.250 nan 0.000 0.474 6 Y N 1.602 121.999 120.300 0.163 0.000 2.468 6 Y HA 0.397 4.945 4.550 -0.003 0.000 0.342 6 Y C -0.225 175.661 175.900 -0.024 0.000 1.021 6 Y CA -1.021 57.049 58.100 -0.050 0.000 1.079 6 Y CB 1.467 39.687 38.460 -0.400 0.000 1.226 6 Y HN 0.246 nan 8.280 nan 0.000 0.460 7 L N 3.748 124.965 121.223 -0.010 0.000 2.298 7 L HA 0.452 4.790 4.340 -0.002 0.000 0.284 7 L C -1.382 175.353 176.870 -0.225 0.000 1.013 7 L CA -0.501 54.328 54.840 -0.018 0.000 0.824 7 L CB 0.778 42.819 42.059 -0.029 0.000 1.221 7 L HN 0.489 nan 8.230 nan 0.000 0.418 8 F N 4.478 124.497 119.950 0.115 0.000 2.371 8 F HA 0.483 5.009 4.527 -0.002 0.000 0.363 8 F C 0.299 176.153 175.800 0.091 0.000 1.122 8 F CA -0.331 57.698 58.000 0.048 0.000 1.129 8 F CB 0.780 39.761 39.000 -0.031 0.000 1.173 8 F HN 0.231 nan 8.300 nan 0.000 0.489 9 I N 2.494 123.200 120.570 0.226 0.000 2.406 9 I HA 0.222 4.390 4.170 -0.002 0.000 0.290 9 I C -0.278 175.924 176.117 0.141 0.000 0.999 9 I CA -0.962 60.466 61.300 0.213 0.000 1.124 9 I CB 1.649 39.822 38.000 0.288 0.000 1.289 9 I HN 0.412 nan 8.210 nan 0.000 0.441 10 D N 4.533 125.007 120.400 0.123 0.000 2.368 10 D HA 0.079 4.717 4.640 -0.002 0.000 0.240 10 D C 0.938 177.275 176.300 0.062 0.000 1.169 10 D CA 0.275 54.323 54.000 0.080 0.000 0.906 10 D CB 1.388 42.233 40.800 0.075 0.000 1.187 10 D HN 0.490 nan 8.370 nan 0.000 0.435 11 R N 0.933 121.460 120.500 0.044 0.000 2.038 11 R HA 0.042 4.380 4.340 -0.002 0.000 0.214 11 R C -0.307 176.021 176.300 0.048 0.000 1.249 11 R CA 0.051 56.173 56.100 0.036 0.000 1.025 11 R CB 0.011 30.339 30.300 0.047 0.000 0.911 11 R HN 0.505 nan 8.270 nan 0.000 0.456 12 D N -0.041 120.399 120.400 0.068 0.000 2.371 12 D HA 0.213 4.852 4.640 -0.002 0.000 0.256 12 D C 0.545 176.895 176.300 0.083 0.000 1.193 12 D CA 1.304 55.350 54.000 0.076 0.000 0.881 12 D CB 1.129 41.993 40.800 0.106 0.000 1.143 12 D HN 0.646 nan 8.370 nan 0.000 0.473 13 G N 1.846 110.699 108.800 0.089 0.000 2.179 13 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 13 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 13 G C 1.006 175.976 174.900 0.117 0.000 0.977 13 G CA 0.781 45.958 45.100 0.128 0.000 0.641 13 G HN 0.557 nan 8.290 nan 0.000 0.533 14 T N -0.719 113.836 114.554 0.002 0.000 3.321 14 T HA 0.295 4.644 4.350 -0.002 0.000 0.251 14 T C 2.269 176.931 174.700 -0.063 0.000 0.999 14 T CA 0.699 62.674 62.100 -0.208 0.000 1.186 14 T CB -0.038 68.806 68.868 -0.041 0.000 1.163 14 T HN 0.104 nan 8.240 nan 0.000 0.399 15 L N 1.397 122.675 121.223 0.091 0.000 2.162 15 L HA 0.395 4.734 4.340 -0.002 0.000 0.205 15 L C 0.830 177.716 176.870 0.026 0.000 1.086 15 L CA 0.741 55.667 54.840 0.143 0.000 0.778 15 L CB -0.074 42.077 42.059 0.153 0.000 0.928 15 L HN 0.389 nan 8.230 nan 0.000 0.446 16 I N -4.692 115.850 120.570 -0.045 0.000 3.074 16 I HA 0.460 4.629 4.170 -0.002 0.000 0.310 16 I C 0.104 176.222 176.117 0.002 0.000 1.153 16 I CA -0.937 60.295 61.300 -0.113 0.000 0.993 16 I CB 1.980 39.817 38.000 -0.271 0.000 1.237 16 I HN -0.137 nan 8.210 nan 0.000 0.443 17 S N 1.298 117.014 115.700 0.026 0.000 2.579 17 S HA 0.205 4.674 4.470 -0.002 0.000 0.275 17 S C -0.260 174.372 174.600 0.054 0.000 1.345 17 S CA -0.354 57.887 58.200 0.067 0.000 1.031 17 S CB 1.038 64.282 63.200 0.073 0.000 0.892 17 S HN 0.817 nan 8.310 nan 0.000 0.529 18 E N 1.575 121.827 120.200 0.087 0.000 2.113 18 E HA 0.401 4.749 4.350 -0.002 0.000 0.273 18 E C -2.704 173.939 176.600 0.071 0.000 0.924 18 E CA -2.625 53.839 56.400 0.106 0.000 0.764 18 E CB 0.691 30.498 29.700 0.178 0.000 1.104 18 E HN 0.431 nan 8.360 nan 0.000 0.406 19 P HA 0.015 nan 4.420 nan 0.000 0.262 19 P C -2.177 174.969 177.300 -0.256 0.000 1.199 19 P CA -0.929 62.109 63.100 -0.103 0.000 0.763 19 P CB 0.550 32.169 31.700 -0.136 0.000 0.790 20 P HA -0.138 nan 4.420 nan 0.000 0.226 20 P C 1.055 177.984 177.300 -0.618 0.000 1.153 20 P CA 1.029 63.925 63.100 -0.340 0.000 0.777 20 P CB 0.075 31.707 31.700 -0.113 0.000 0.794 21 S N 1.623 117.031 115.700 -0.487 0.000 2.329 21 S HA -0.122 4.347 4.470 -0.002 0.000 0.215 21 S C 1.388 175.639 174.600 -0.582 0.000 1.031 21 S CA 1.531 59.483 58.200 -0.414 0.000 0.985 21 S CB -1.153 61.903 63.200 -0.239 0.000 0.917 21 S HN 0.198 nan 8.310 nan 0.000 0.441 22 D N -0.877 119.183 120.400 -0.566 0.000 2.520 22 D HA 0.183 4.822 4.640 -0.002 0.000 0.223 22 D C -0.037 176.109 176.300 -0.257 0.000 1.186 22 D CA -0.576 53.200 54.000 -0.373 0.000 0.821 22 D CB -0.882 39.796 40.800 -0.204 0.000 1.072 22 D HN 0.318 nan 8.370 nan 0.000 0.518 23 F N 0.520 120.416 119.950 -0.090 0.000 3.084 23 F HA -0.245 4.282 4.527 -0.001 0.000 0.286 23 F C -0.285 175.431 175.800 -0.140 0.000 0.855 23 F CA 0.572 58.523 58.000 -0.081 0.000 1.091 23 F CB -2.576 36.395 39.000 -0.047 0.000 1.177 23 F HN 0.136 nan 8.300 nan 0.000 0.542 24 Q N -0.034 119.669 119.800 -0.163 0.000 2.327 24 Q HA 0.573 4.912 4.340 -0.002 0.000 0.270 24 Q C -0.406 175.457 176.000 -0.228 0.000 1.022 24 Q CA -0.864 54.707 55.803 -0.387 0.000 0.773 24 Q CB 2.884 31.114 28.738 -0.846 0.000 1.251 24 Q HN 0.108 nan 8.270 nan 0.000 0.457 25 V N 3.436 123.315 119.914 -0.058 0.000 2.223 25 V HA 0.003 4.121 4.120 -0.002 0.000 0.249 25 V C 0.179 176.298 176.094 0.041 0.000 1.233 25 V CA 0.166 62.454 62.300 -0.020 0.000 1.131 25 V CB -0.577 31.238 31.823 -0.014 0.000 1.298 25 V HN 0.742 nan 8.190 nan 0.000 0.498 26 D N 2.079 122.469 120.400 -0.016 0.000 2.479 26 D HA 0.148 4.787 4.640 -0.002 0.000 0.218 26 D C 0.561 176.859 176.300 -0.003 0.000 1.177 26 D CA -0.240 53.816 54.000 0.094 0.000 0.830 26 D CB 0.537 41.392 40.800 0.090 0.000 1.014 26 D HN 0.446 nan 8.370 nan 0.000 0.503 27 R N -0.764 119.696 120.500 -0.067 0.000 2.740 27 R HA 0.362 4.701 4.340 -0.002 0.000 0.273 27 R C -0.198 176.043 176.300 -0.099 0.000 0.998 27 R CA -0.813 55.255 56.100 -0.053 0.000 0.900 27 R CB 0.947 31.259 30.300 0.019 0.000 1.223 27 R HN -0.174 nan 8.270 nan 0.000 0.466 28 F N 1.254 121.209 119.950 0.008 0.000 2.269 28 F HA -0.179 4.348 4.527 0.000 0.000 0.301 28 F C 2.181 177.981 175.800 0.001 0.000 1.082 28 F CA 1.459 59.459 58.000 0.001 0.000 1.360 28 F CB 0.037 39.038 39.000 0.002 0.000 1.041 28 F HN 0.605 nan 8.300 nan 0.000 0.512 29 D N 0.220 120.717 120.400 0.162 0.000 2.363 29 D HA -0.111 4.528 4.640 -0.002 0.000 0.226 29 D C 1.004 177.331 176.300 0.044 0.000 1.020 29 D CA 0.655 54.710 54.000 0.091 0.000 0.892 29 D CB -0.345 40.495 40.800 0.067 0.000 0.900 29 D HN 0.303 nan 8.370 nan 0.000 0.531 30 K N -0.329 120.083 120.400 0.020 0.000 2.374 30 K HA 0.178 4.497 4.320 -0.002 0.000 0.202 30 K C 0.088 176.677 176.600 -0.018 0.000 1.040 30 K CA -0.559 55.721 56.287 -0.012 0.000 1.085 30 K CB 0.912 33.387 32.500 -0.042 0.000 0.873 30 K HN 0.003 nan 8.250 nan 0.000 0.539 31 L N 1.426 122.647 121.223 -0.004 0.000 2.265 31 L HA 0.485 4.824 4.340 -0.002 0.000 0.288 31 L C -1.055 175.831 176.870 0.026 0.000 1.058 31 L CA -0.284 54.542 54.840 -0.024 0.000 0.809 31 L CB 0.997 43.046 42.059 -0.017 0.000 1.179 31 L HN 0.064 nan 8.230 nan 0.000 0.429 32 A N 4.970 127.787 122.820 -0.005 0.000 2.456 32 A HA 0.547 4.866 4.320 -0.002 0.000 0.288 32 A C -1.125 176.486 177.584 0.046 0.000 1.042 32 A CA -0.482 51.599 52.037 0.073 0.000 0.738 32 A CB 0.296 19.340 19.000 0.073 0.000 1.266 32 A HN 0.533 nan 8.150 nan 0.000 0.407 33 F N 1.968 121.918 119.950 0.000 0.000 2.471 33 F HA 0.228 4.752 4.527 -0.004 0.000 0.353 33 F C 1.251 177.090 175.800 0.065 0.000 1.113 33 F CA 0.617 58.618 58.000 0.001 0.000 1.262 33 F CB 0.861 39.822 39.000 -0.065 0.000 1.146 33 F HN 0.516 nan 8.300 nan 0.000 0.578 34 E N 3.683 124.037 120.200 0.257 0.000 2.390 34 E HA 0.129 4.478 4.350 -0.002 0.000 0.261 34 E C -2.223 174.579 176.600 0.336 0.000 1.076 34 E CA -1.727 54.862 56.400 0.316 0.000 0.905 34 E CB 0.147 30.076 29.700 0.382 0.000 0.984 34 E HN 0.210 nan 8.360 nan 0.000 0.427 35 P HA 0.041 nan 4.420 nan 0.000 0.263 35 P C 0.591 178.067 177.300 0.294 0.000 1.195 35 P CA 0.734 63.989 63.100 0.257 0.000 0.762 35 P CB 0.390 32.223 31.700 0.223 0.000 0.799 36 G N 2.091 110.992 108.800 0.169 0.000 2.189 36 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.267 36 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.267 36 G C 1.026 175.951 174.900 0.041 0.000 0.975 36 G CA 0.227 45.405 45.100 0.130 0.000 0.644 36 G HN 0.511 nan 8.290 nan 0.000 0.537 37 V N 0.855 120.722 119.914 -0.080 0.000 2.392 37 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 37 V C 2.642 178.569 176.094 -0.278 0.000 1.059 37 V CA 2.491 64.460 62.300 -0.551 0.000 1.051 37 V CB -0.321 31.203 31.823 -0.497 0.000 0.658 37 V HN 0.490 nan 8.190 nan 0.000 0.455 38 I N 1.074 121.597 120.570 -0.079 0.000 2.110 38 I HA -0.069 4.100 4.170 -0.002 0.000 0.236 38 I C 0.257 176.340 176.117 -0.057 0.000 1.068 38 I CA 1.951 63.232 61.300 -0.032 0.000 1.333 38 I CB -2.910 35.031 38.000 -0.100 0.000 1.054 38 I HN 0.351 nan 8.210 nan 0.000 0.402 39 P HA -0.165 nan 4.420 nan 0.000 0.218 39 P C 1.501 178.785 177.300 -0.027 0.000 1.148 39 P CA 1.463 64.546 63.100 -0.029 0.000 0.822 39 P CB -0.146 31.548 31.700 -0.010 0.000 0.784 40 Q N -0.383 119.397 119.800 -0.032 0.000 2.123 40 Q HA 0.022 4.361 4.340 -0.002 0.000 0.199 40 Q C 2.508 178.466 176.000 -0.071 0.000 0.966 40 Q CA 0.922 56.727 55.803 0.005 0.000 0.845 40 Q CB -0.901 27.924 28.738 0.145 0.000 0.907 40 Q HN 0.368 nan 8.270 nan 0.000 0.439 41 L N 0.207 121.308 121.223 -0.203 0.000 2.093 41 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 41 L C 2.363 179.148 176.870 -0.142 0.000 1.085 41 L CA 0.712 55.413 54.840 -0.231 0.000 0.755 41 L CB -0.471 41.379 42.059 -0.349 0.000 0.904 41 L HN 0.167 nan 8.230 nan 0.000 0.435 42 L N -0.089 121.078 121.223 -0.093 0.000 2.046 42 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 42 L C 2.708 179.558 176.870 -0.033 0.000 1.077 42 L CA 1.362 56.166 54.840 -0.060 0.000 0.747 42 L CB -0.495 41.539 42.059 -0.041 0.000 0.896 42 L HN 0.261 nan 8.230 nan 0.000 0.432 43 K N 0.737 121.127 120.400 -0.018 0.000 2.026 43 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 43 K C 2.153 178.774 176.600 0.034 0.000 1.048 43 K CA 1.372 57.665 56.287 0.011 0.000 0.929 43 K CB -0.106 32.408 32.500 0.023 0.000 0.713 43 K HN 0.194 nan 8.250 nan 0.000 0.439 44 L N 0.837 122.074 121.223 0.023 0.000 2.046 44 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 44 L C 2.708 179.665 176.870 0.145 0.000 1.077 44 L CA 1.383 56.270 54.840 0.078 0.000 0.747 44 L CB -0.388 41.633 42.059 -0.063 0.000 0.896 44 L HN 0.322 nan 8.230 nan 0.000 0.432 45 Q N -0.058 119.756 119.800 0.024 0.000 2.084 45 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 45 Q C 2.196 178.197 176.000 0.002 0.000 0.978 45 Q CA 1.395 57.195 55.803 -0.004 0.000 0.844 45 Q CB -0.050 28.647 28.738 -0.068 0.000 0.898 45 Q HN 0.436 nan 8.270 nan 0.000 0.426 46 K N 0.014 120.417 120.400 0.005 0.000 2.209 46 K HA -0.070 4.249 4.320 -0.002 0.000 0.204 46 K C 1.698 178.299 176.600 0.003 0.000 1.048 46 K CA 0.974 57.260 56.287 -0.001 0.000 0.940 46 K CB 0.027 32.527 32.500 0.000 0.000 0.729 46 K HN 0.101 nan 8.250 nan 0.000 0.451 47 A N 0.141 122.983 122.820 0.037 0.000 2.251 47 A HA 0.195 4.513 4.320 -0.002 0.000 0.209 47 A C 1.323 178.854 177.584 -0.087 0.000 1.187 47 A CA 0.890 52.938 52.037 0.019 0.000 0.823 47 A CB -0.029 19.038 19.000 0.111 0.000 0.846 47 A HN 0.401 nan 8.150 nan 0.000 0.486 48 G N -2.545 106.204 108.800 -0.085 0.000 2.184 48 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.206 48 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.206 48 G C -0.086 174.673 174.900 -0.235 0.000 0.995 48 G CA -0.112 44.884 45.100 -0.172 0.000 0.651 48 G HN 0.339 nan 8.290 nan 0.000 0.511 49 Y N 1.652 121.895 120.300 -0.095 0.000 2.359 49 Y HA 0.516 5.065 4.550 -0.002 0.000 0.330 49 Y C 1.211 177.005 175.900 -0.175 0.000 1.143 49 Y CA 0.181 58.206 58.100 -0.125 0.000 1.318 49 Y CB 0.734 39.148 38.460 -0.077 0.000 1.234 49 Y HN 0.035 nan 8.280 nan 0.000 0.522 50 K N 3.660 123.998 120.400 -0.105 0.000 2.095 50 K HA 0.638 4.957 4.320 -0.002 0.000 0.252 50 K C -1.163 175.412 176.600 -0.042 0.000 0.977 50 K CA -0.729 55.488 56.287 -0.117 0.000 0.900 50 K CB 1.229 33.609 32.500 -0.200 0.000 1.060 50 K HN 0.500 nan 8.250 nan 0.000 0.449 51 L N 1.551 122.722 121.223 -0.086 0.000 2.346 51 L HA 0.590 4.928 4.340 -0.002 0.000 0.276 51 L C -0.839 176.041 176.870 0.016 0.000 1.006 51 L CA -1.231 53.519 54.840 -0.150 0.000 0.817 51 L CB 1.825 43.551 42.059 -0.555 0.000 1.272 51 L HN 0.242 nan 8.230 nan 0.000 0.421 52 V N 3.189 123.114 119.914 0.019 0.000 2.577 52 V HA 0.393 4.512 4.120 -0.002 0.000 0.303 52 V C -0.238 175.966 176.094 0.184 0.000 1.042 52 V CA -0.387 61.952 62.300 0.067 0.000 0.872 52 V CB 2.135 33.775 31.823 -0.306 0.000 0.998 52 V HN 0.779 nan 8.190 nan 0.000 0.423 53 M N 5.199 124.883 119.600 0.141 0.000 2.233 53 M HA 0.667 5.146 4.480 -0.002 0.000 0.355 53 M C -1.347 174.970 176.300 0.028 0.000 1.191 53 M CA -0.498 54.771 55.300 -0.051 0.000 1.101 53 M CB 1.168 33.511 32.600 -0.429 0.000 1.592 53 M HN 0.682 nan 8.290 nan 0.000 0.461 54 I N 4.368 124.970 120.570 0.053 0.000 2.512 54 I HA 0.495 4.663 4.170 -0.002 0.000 0.287 54 I C -1.403 174.736 176.117 0.038 0.000 1.069 54 I CA 0.322 61.657 61.300 0.059 0.000 1.056 54 I CB 2.165 40.222 38.000 0.095 0.000 1.229 54 I HN 0.692 nan 8.210 nan 0.000 0.429 55 T N 5.645 120.210 114.554 0.019 0.000 2.993 55 T HA 0.517 4.866 4.350 -0.002 0.000 0.312 55 T C -1.231 173.471 174.700 0.004 0.000 1.115 55 T CA -0.683 61.429 62.100 0.021 0.000 1.027 55 T CB 0.789 69.677 68.868 0.034 0.000 1.116 55 T HN 0.529 nan 8.240 nan 0.000 0.464 56 N N 3.958 122.667 118.700 0.015 0.000 2.434 56 N HA 0.344 5.083 4.740 -0.002 0.000 0.272 56 N C -0.635 174.892 175.510 0.028 0.000 1.040 56 N CA -0.341 52.713 53.050 0.008 0.000 0.956 56 N CB 1.269 39.763 38.487 0.012 0.000 1.108 56 N HN 0.519 nan 8.380 nan 0.000 0.481 57 Q N 1.555 121.352 119.800 -0.004 0.000 2.907 57 Q HA 0.188 4.527 4.340 -0.002 0.000 0.262 57 Q C -1.172 174.875 176.000 0.079 0.000 0.997 57 Q CA -0.656 55.184 55.803 0.062 0.000 0.797 57 Q CB 0.570 29.235 28.738 -0.122 0.000 1.228 57 Q HN 0.428 nan 8.270 nan 0.000 0.466 58 D N 0.901 121.375 120.400 0.124 0.000 2.570 58 D HA 0.143 4.782 4.640 -0.002 0.000 0.243 58 D C 1.372 177.764 176.300 0.153 0.000 1.171 58 D CA 1.507 55.568 54.000 0.101 0.000 0.879 58 D CB 0.343 41.194 40.800 0.085 0.000 1.143 58 D HN 0.738 nan 8.370 nan 0.000 0.511 59 G N 1.838 110.676 108.800 0.063 0.000 2.155 59 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.257 59 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.257 59 G C 0.301 175.210 174.900 0.015 0.000 0.983 59 G CA 0.033 45.168 45.100 0.058 0.000 0.676 59 G HN 0.559 nan 8.290 nan 0.000 0.528 60 L N 0.536 121.682 121.223 -0.128 0.000 2.559 60 L HA 0.478 4.817 4.340 -0.002 0.000 0.274 60 L C 1.558 178.216 176.870 -0.353 0.000 1.205 60 L CA 1.885 56.440 54.840 -0.475 0.000 0.907 60 L CB 0.356 41.959 42.059 -0.760 0.000 1.153 60 L HN 1.612 nan 8.230 nan 0.000 0.490 61 G N 1.880 110.493 108.800 -0.312 0.000 2.175 61 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.244 61 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.244 61 G C 0.323 175.162 174.900 -0.102 0.000 0.982 61 G CA 0.464 45.446 45.100 -0.196 0.000 0.641 61 G HN 1.104 nan 8.290 nan 0.000 0.527 62 T N -2.555 111.961 114.554 -0.063 0.000 2.938 62 T HA 0.571 4.920 4.350 -0.002 0.000 0.285 62 T C 1.390 176.105 174.700 0.026 0.000 1.028 62 T CA 0.560 62.653 62.100 -0.012 0.000 1.005 62 T CB 1.513 70.383 68.868 0.002 0.000 1.157 62 T HN 0.439 nan 8.240 nan 0.000 0.550 63 Q N 0.983 120.802 119.800 0.031 0.000 2.291 63 Q HA -0.034 4.304 4.340 -0.002 0.000 0.206 63 Q C 2.021 178.063 176.000 0.070 0.000 0.976 63 Q CA 1.877 57.707 55.803 0.045 0.000 0.875 63 Q CB -0.955 27.802 28.738 0.032 0.000 0.927 63 Q HN 0.749 nan 8.270 nan 0.000 0.450 64 S N -1.101 114.647 115.700 0.081 0.000 2.453 64 S HA 0.011 4.480 4.470 -0.002 0.000 0.231 64 S C 0.295 175.008 174.600 0.189 0.000 1.005 64 S CA 0.206 58.465 58.200 0.099 0.000 0.949 64 S CB -0.064 63.186 63.200 0.082 0.000 0.774 64 S HN 0.427 nan 8.310 nan 0.000 0.510 65 F N 1.836 121.783 119.950 -0.006 0.000 3.098 65 F HA 0.490 5.014 4.527 -0.004 0.000 0.403 65 F C -3.316 172.479 175.800 -0.007 0.000 1.195 65 F CA -3.054 54.946 58.000 -0.001 0.000 1.220 65 F CB 0.558 39.552 39.000 -0.009 0.000 2.443 65 F HN -0.105 nan 8.300 nan 0.000 0.632 66 P HA 0.034 nan 4.420 nan 0.000 0.265 66 P C 0.817 178.086 177.300 -0.052 0.000 1.193 66 P CA 0.535 63.659 63.100 0.040 0.000 0.765 66 P CB 0.878 32.623 31.700 0.074 0.000 0.823 67 Q N 4.627 124.360 119.800 -0.111 0.000 2.096 67 Q HA -0.268 4.070 4.340 -0.002 0.000 0.208 67 Q C 1.956 177.959 176.000 0.005 0.000 0.993 67 Q CA 2.753 58.484 55.803 -0.119 0.000 0.862 67 Q CB -1.130 27.548 28.738 -0.100 0.000 0.915 67 Q HN 0.537 nan 8.270 nan 0.000 0.416 68 A N 0.047 122.882 122.820 0.025 0.000 1.972 68 A HA -0.193 4.125 4.320 -0.002 0.000 0.219 68 A C 1.713 179.338 177.584 0.068 0.000 1.169 68 A CA 1.804 53.873 52.037 0.053 0.000 0.635 68 A CB -0.624 18.406 19.000 0.050 0.000 0.810 68 A HN 0.472 nan 8.150 nan 0.000 0.446 69 D N -1.303 119.153 120.400 0.092 0.000 2.149 69 D HA -0.077 4.562 4.640 -0.002 0.000 0.201 69 D C 1.540 177.921 176.300 0.136 0.000 0.972 69 D CA 1.030 55.104 54.000 0.123 0.000 0.835 69 D CB -0.381 40.546 40.800 0.211 0.000 0.966 69 D HN 0.532 nan 8.370 nan 0.000 0.476 70 F N 1.500 121.430 119.950 -0.033 0.000 2.206 70 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 70 F C 1.639 177.393 175.800 -0.078 0.000 1.090 70 F CA 1.074 59.017 58.000 -0.096 0.000 1.323 70 F CB 0.132 38.829 39.000 -0.506 0.000 1.028 70 F HN -0.247 nan 8.300 nan 0.000 0.492 71 D N 0.438 120.857 120.400 0.032 0.000 2.117 71 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 71 D C 2.469 178.711 176.300 -0.097 0.000 0.987 71 D CA 1.461 55.466 54.000 0.008 0.000 0.829 71 D CB -1.043 39.814 40.800 0.094 0.000 0.961 71 D HN 0.439 nan 8.370 nan 0.000 0.460 72 G N 1.490 110.212 108.800 -0.131 0.000 2.511 72 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 72 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 72 G C -0.748 173.891 174.900 -0.435 0.000 1.218 72 G CA 0.820 45.836 45.100 -0.140 0.000 0.788 72 G HN 0.293 nan 8.290 nan 0.000 0.560 73 P HA -0.088 nan 4.420 nan 0.000 0.215 73 P C 1.415 178.509 177.300 -0.344 0.000 1.153 73 P CA 1.518 64.245 63.100 -0.623 0.000 0.853 73 P CB -0.131 31.226 31.700 -0.572 0.000 0.788 74 H N -0.397 118.341 119.070 -0.553 0.000 2.353 74 H HA -0.083 4.471 4.556 -0.003 0.000 0.300 74 H C 1.724 176.917 175.328 -0.223 0.000 1.090 74 H CA 1.857 57.589 56.048 -0.527 0.000 1.327 74 H CB -0.525 28.609 29.762 -1.047 0.000 1.383 74 H HN -0.054 nan 8.280 nan 0.000 0.508 75 N N 0.080 118.669 118.700 -0.184 0.000 2.188 75 N HA -0.119 4.619 4.740 -0.002 0.000 0.184 75 N C 1.971 177.450 175.510 -0.053 0.000 1.018 75 N CA 0.992 53.985 53.050 -0.095 0.000 0.858 75 N CB -0.458 38.041 38.487 0.020 0.000 0.989 75 N HN 0.333 nan 8.380 nan 0.000 0.426 76 L N 0.958 122.187 121.223 0.009 0.000 2.017 76 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 76 L C 2.213 179.100 176.870 0.030 0.000 1.073 76 L CA 1.475 56.361 54.840 0.076 0.000 0.745 76 L CB -0.754 41.445 42.059 0.233 0.000 0.894 76 L HN 0.156 nan 8.230 nan 0.000 0.432 77 M N -1.451 118.122 119.600 -0.046 0.000 2.088 77 M HA -0.302 4.177 4.480 -0.002 0.000 0.256 77 M C 2.116 178.409 176.300 -0.012 0.000 1.071 77 M CA 2.165 57.424 55.300 -0.069 0.000 1.097 77 M CB -0.092 32.347 32.600 -0.267 0.000 1.315 77 M HN 0.329 nan 8.290 nan 0.000 0.406 78 M N -0.323 119.229 119.600 -0.081 0.000 2.159 78 M HA -0.206 4.273 4.480 -0.002 0.000 0.263 78 M C 2.102 178.467 176.300 0.109 0.000 1.063 78 M CA 1.522 56.858 55.300 0.061 0.000 1.110 78 M CB -1.682 30.855 32.600 -0.104 0.000 1.374 78 M HN 0.443 nan 8.290 nan 0.000 0.411 79 Q N 0.720 120.544 119.800 0.040 0.000 2.124 79 Q HA -0.141 4.198 4.340 -0.002 0.000 0.202 79 Q C 1.924 177.939 176.000 0.025 0.000 0.977 79 Q CA 1.237 57.063 55.803 0.039 0.000 0.850 79 Q CB -0.092 28.659 28.738 0.022 0.000 0.901 79 Q HN 0.406 nan 8.270 nan 0.000 0.429 80 I N 0.411 120.972 120.570 -0.015 0.000 2.142 80 I HA -0.253 3.916 4.170 -0.002 0.000 0.240 80 I C 2.258 178.331 176.117 -0.073 0.000 1.078 80 I CA 1.112 62.337 61.300 -0.126 0.000 1.343 80 I CB -1.659 36.167 38.000 -0.290 0.000 1.046 80 I HN 0.090 nan 8.210 nan 0.000 0.405 81 F N 1.760 121.771 119.950 0.102 0.000 2.043 81 F HA -0.227 4.300 4.527 -0.001 0.000 0.297 81 F C 2.861 178.688 175.800 0.046 0.000 1.121 81 F CA 1.946 60.008 58.000 0.103 0.000 1.199 81 F CB -1.656 37.485 39.000 0.235 0.000 0.968 81 F HN 0.046 nan 8.300 nan 0.000 0.478 82 T N -0.287 114.421 114.554 0.256 0.000 2.684 82 T HA -0.225 4.123 4.350 -0.002 0.000 0.267 82 T C 2.254 176.999 174.700 0.075 0.000 1.036 82 T CA 2.048 64.231 62.100 0.138 0.000 1.148 82 T CB -0.748 68.188 68.868 0.114 0.000 0.863 82 T HN 0.410 nan 8.240 nan 0.000 0.436 83 S N 1.264 116.994 115.700 0.049 0.000 2.419 83 S HA -0.102 4.366 4.470 -0.002 0.000 0.233 83 S C 1.836 176.436 174.600 0.000 0.000 1.016 83 S CA 0.635 58.843 58.200 0.013 0.000 0.974 83 S CB -0.312 62.883 63.200 -0.008 0.000 0.786 83 S HN 0.308 nan 8.310 nan 0.000 0.492 84 Q N 0.672 120.475 119.800 0.006 0.000 2.403 84 Q HA 0.310 4.649 4.340 -0.002 0.000 0.203 84 Q C 1.460 177.463 176.000 0.006 0.000 0.932 84 Q CA 0.713 56.509 55.803 -0.011 0.000 0.945 84 Q CB 0.046 28.759 28.738 -0.042 0.000 1.045 84 Q HN 0.818 nan 8.270 nan 0.000 0.511 85 G N -0.186 108.628 108.800 0.023 0.000 2.163 85 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.213 85 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.213 85 G C -0.053 174.841 174.900 -0.011 0.000 0.991 85 G CA 0.067 45.170 45.100 0.005 0.000 0.653 85 G HN 0.182 nan 8.290 nan 0.000 0.518 86 V N 2.371 122.298 119.914 0.022 0.000 2.385 86 V HA 0.526 4.645 4.120 -0.002 0.000 0.269 86 V C -0.097 175.928 176.094 -0.114 0.000 1.043 86 V CA -0.289 61.964 62.300 -0.078 0.000 0.906 86 V CB 1.530 33.355 31.823 0.004 0.000 0.995 86 V HN 0.347 nan 8.190 nan 0.000 0.467 87 Q N 4.755 124.414 119.800 -0.235 0.000 2.327 87 Q HA 0.480 4.818 4.340 -0.002 0.000 0.270 87 Q C -1.099 174.736 176.000 -0.274 0.000 1.022 87 Q CA -0.334 55.388 55.803 -0.136 0.000 0.773 87 Q CB 2.185 30.890 28.738 -0.055 0.000 1.251 87 Q HN 0.596 nan 8.270 nan 0.000 0.457 88 F N 1.910 121.825 119.950 -0.058 0.000 2.411 88 F HA 0.118 4.644 4.527 -0.002 0.000 0.355 88 F C 1.361 177.171 175.800 0.017 0.000 1.117 88 F CA -0.327 57.642 58.000 -0.051 0.000 1.139 88 F CB 0.904 39.857 39.000 -0.079 0.000 1.120 88 F HN 0.414 nan 8.300 nan 0.000 0.493 89 D N 1.537 122.045 120.400 0.180 0.000 2.104 89 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 89 D C 0.257 176.676 176.300 0.198 0.000 0.994 89 D CA 1.691 55.803 54.000 0.185 0.000 0.830 89 D CB 0.200 41.147 40.800 0.245 0.000 0.959 89 D HN 0.585 nan 8.370 nan 0.000 0.452 90 E N -1.042 119.289 120.200 0.219 0.000 2.367 90 E HA 0.471 4.820 4.350 -0.002 0.000 0.273 90 E C -1.303 175.389 176.600 0.154 0.000 0.903 90 E CA -0.671 55.840 56.400 0.185 0.000 0.764 90 E CB 3.355 33.183 29.700 0.212 0.000 1.252 90 E HN -0.306 nan 8.360 nan 0.000 0.446 91 V N 3.178 123.158 119.914 0.109 0.000 2.326 91 V HA 0.312 4.431 4.120 -0.002 0.000 0.281 91 V C -0.568 175.556 176.094 0.050 0.000 1.015 91 V CA -0.537 61.795 62.300 0.054 0.000 0.823 91 V CB 0.679 32.547 31.823 0.076 0.000 1.009 91 V HN 0.448 nan 8.190 nan 0.000 0.436 92 L N 6.586 127.835 121.223 0.044 0.000 2.272 92 L HA 0.636 4.974 4.340 -0.002 0.000 0.289 92 L C -0.556 176.310 176.870 -0.005 0.000 1.032 92 L CA -0.226 54.636 54.840 0.036 0.000 0.810 92 L CB 1.346 43.449 42.059 0.073 0.000 1.205 92 L HN 0.465 nan 8.230 nan 0.000 0.422 93 I N 2.804 123.347 120.570 -0.044 0.000 2.436 93 I HA 0.259 4.427 4.170 -0.002 0.000 0.289 93 I C -0.413 175.644 176.117 -0.100 0.000 1.010 93 I CA -0.506 60.734 61.300 -0.100 0.000 1.098 93 I CB 2.270 40.148 38.000 -0.204 0.000 1.266 93 I HN 0.585 nan 8.210 nan 0.000 0.434 94 C N 8.893 128.147 119.300 -0.078 0.000 2.265 94 C HA 0.489 4.948 4.460 -0.002 0.000 0.332 94 C C -1.345 173.552 174.990 -0.155 0.000 1.248 94 C CA -1.522 57.458 59.018 -0.064 0.000 1.727 94 C CB 0.397 28.156 27.740 0.032 0.000 2.348 94 C HN 0.634 nan 8.230 nan 0.000 0.519 95 P HA 0.121 nan 4.420 nan 0.000 0.262 95 P C -0.187 176.935 177.300 -0.296 0.000 1.304 95 P CA 0.364 63.251 63.100 -0.356 0.000 0.859 95 P CB -0.145 31.284 31.700 -0.452 0.000 1.310 96 H N -0.172 118.867 119.070 -0.051 0.000 2.547 96 H HA 0.306 4.861 4.556 -0.002 0.000 0.362 96 H C 0.786 176.105 175.328 -0.014 0.000 1.181 96 H CA -0.589 55.440 56.048 -0.032 0.000 1.376 96 H CB 0.575 30.319 29.762 -0.031 0.000 1.488 96 H HN -0.101 nan 8.280 nan 0.000 0.583 97 L N 3.047 124.349 121.223 0.132 0.000 2.436 97 L HA 0.107 4.446 4.340 -0.002 0.000 0.265 97 L C -1.290 175.615 176.870 0.057 0.000 1.168 97 L CA -1.750 53.135 54.840 0.074 0.000 0.815 97 L CB 0.589 42.682 42.059 0.056 0.000 1.109 97 L HN 0.537 nan 8.230 nan 0.000 0.462 98 P HA -0.218 nan 4.420 nan 0.000 0.216 98 P C 1.197 178.498 177.300 0.002 0.000 1.153 98 P CA 1.567 64.673 63.100 0.010 0.000 0.858 98 P CB 0.182 31.882 31.700 -0.001 0.000 0.789 99 A N -0.551 122.273 122.820 0.007 0.000 2.121 99 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 99 A C 1.772 179.351 177.584 -0.008 0.000 1.154 99 A CA 1.580 53.617 52.037 -0.000 0.000 0.679 99 A CB -1.190 17.813 19.000 0.005 0.000 0.795 99 A HN 0.100 nan 8.150 nan 0.000 0.458 100 D N 0.135 120.532 120.400 -0.004 0.000 2.264 100 D HA -0.068 4.570 4.640 -0.002 0.000 0.208 100 D C 0.161 176.414 176.300 -0.079 0.000 0.966 100 D CA 0.830 54.810 54.000 -0.032 0.000 0.864 100 D CB -0.337 40.452 40.800 -0.019 0.000 0.933 100 D HN 0.647 nan 8.370 nan 0.000 0.499 101 E N 0.080 120.241 120.200 -0.065 0.000 2.228 101 E HA -0.216 4.133 4.350 -0.002 0.000 0.213 101 E C 0.403 176.932 176.600 -0.119 0.000 1.282 101 E CA 0.018 56.374 56.400 -0.072 0.000 0.707 101 E CB -2.243 27.425 29.700 -0.053 0.000 1.150 101 E HN 0.480 nan 8.360 nan 0.000 0.362 102 C N -1.607 117.584 119.300 -0.181 0.000 2.563 102 C HA 0.262 4.720 4.460 -0.002 0.000 0.358 102 C C 1.618 176.518 174.990 -0.150 0.000 1.336 102 C CA -0.429 58.417 59.018 -0.286 0.000 2.454 102 C CB 1.022 28.393 27.740 -0.616 0.000 2.448 102 C HN 0.292 nan 8.230 nan 0.000 0.670 103 D N -0.162 120.159 120.400 -0.130 0.000 2.323 103 D HA 0.003 4.641 4.640 -0.002 0.000 0.209 103 D C 1.828 178.107 176.300 -0.034 0.000 0.973 103 D CA 1.192 55.153 54.000 -0.066 0.000 0.874 103 D CB -0.118 40.652 40.800 -0.051 0.000 0.930 103 D HN 0.874 nan 8.370 nan 0.000 0.521 104 C N -0.480 118.812 119.300 -0.014 0.000 3.070 104 C HA 0.362 4.821 4.460 -0.002 0.000 0.280 104 C C 1.215 176.224 174.990 0.033 0.000 1.264 104 C CA -0.929 58.105 59.018 0.027 0.000 1.690 104 C CB -0.787 26.994 27.740 0.069 0.000 2.049 104 C HN -0.063 nan 8.230 nan 0.000 0.636 105 R N 2.760 123.278 120.500 0.030 0.000 2.449 105 R HA 0.214 4.552 4.340 -0.002 0.000 0.296 105 R C -0.261 176.040 176.300 0.002 0.000 1.047 105 R CA 0.142 56.258 56.100 0.026 0.000 1.018 105 R CB 0.454 30.769 30.300 0.025 0.000 0.962 105 R HN 0.492 nan 8.270 nan 0.000 0.428 106 K N 5.792 126.192 120.400 0.000 0.000 2.485 106 K HA 0.001 4.319 4.320 -0.002 0.000 0.277 106 K C -1.629 174.962 176.600 -0.014 0.000 0.990 106 K CA -0.850 55.431 56.287 -0.010 0.000 0.994 106 K CB 0.526 33.023 32.500 -0.005 0.000 0.906 106 K HN 0.506 nan 8.250 nan 0.000 0.488 107 P HA 0.028 nan 4.420 nan 0.000 0.256 107 P C -0.811 176.470 177.300 -0.033 0.000 1.384 107 P CA 0.108 63.192 63.100 -0.026 0.000 0.879 107 P CB 0.350 32.035 31.700 -0.025 0.000 1.403 108 K N 0.379 120.762 120.400 -0.028 0.000 2.380 108 K HA 0.110 4.428 4.320 -0.002 0.000 0.267 108 K C 1.258 177.835 176.600 -0.038 0.000 0.990 108 K CA -0.038 56.231 56.287 -0.031 0.000 0.946 108 K CB 1.046 33.531 32.500 -0.026 0.000 0.937 108 K HN -0.141 nan 8.250 nan 0.000 0.491 109 V N -0.976 118.913 119.914 -0.042 0.000 3.621 109 V HA 0.063 4.182 4.120 -0.002 0.000 0.285 109 V C 1.722 177.796 176.094 -0.033 0.000 1.346 109 V CA 0.177 62.444 62.300 -0.055 0.000 1.104 109 V CB 0.017 31.799 31.823 -0.068 0.000 0.913 109 V HN 0.656 nan 8.190 nan 0.000 0.432 110 K N 1.708 122.097 120.400 -0.019 0.000 2.059 110 K HA -0.117 4.202 4.320 -0.002 0.000 0.212 110 K C 1.773 178.380 176.600 0.012 0.000 1.050 110 K CA 2.291 58.575 56.287 -0.005 0.000 0.927 110 K CB -0.825 31.672 32.500 -0.005 0.000 0.714 110 K HN 0.584 nan 8.250 nan 0.000 0.447 111 L N 0.210 121.444 121.223 0.018 0.000 2.187 111 L HA -0.116 4.223 4.340 -0.002 0.000 0.213 111 L C 1.656 178.579 176.870 0.089 0.000 1.100 111 L CA 1.053 55.919 54.840 0.044 0.000 0.765 111 L CB -0.306 41.776 42.059 0.039 0.000 0.904 111 L HN 0.157 nan 8.230 nan 0.000 0.437 112 V N -3.492 116.460 119.914 0.064 0.000 3.271 112 V HA 0.073 4.192 4.120 -0.002 0.000 0.327 112 V C 1.804 177.986 176.094 0.147 0.000 1.389 112 V CA 0.172 62.564 62.300 0.153 0.000 1.156 112 V CB -0.441 31.312 31.823 -0.117 0.000 1.103 112 V HN 0.500 nan 8.190 nan 0.000 0.453 113 E N 1.358 121.594 120.200 0.060 0.000 2.160 113 E HA -0.302 4.046 4.350 -0.002 0.000 0.195 113 E C 2.163 178.763 176.600 -0.000 0.000 0.991 113 E CA 1.532 57.943 56.400 0.017 0.000 0.810 113 E CB -0.369 29.330 29.700 -0.001 0.000 0.742 113 E HN 0.598 nan 8.360 nan 0.000 0.466 114 R N -0.049 120.426 120.500 -0.041 0.000 2.120 114 R HA -0.137 4.202 4.340 -0.002 0.000 0.234 114 R C 1.496 177.654 176.300 -0.237 0.000 1.123 114 R CA 1.490 57.486 56.100 -0.174 0.000 0.975 114 R CB -0.192 29.936 30.300 -0.288 0.000 0.866 114 R HN 0.327 nan 8.270 nan 0.000 0.446 115 Y N -0.020 120.262 120.300 -0.031 0.000 2.561 115 Y HA 0.036 4.585 4.550 -0.002 0.000 0.291 115 Y C 0.905 176.796 175.900 -0.015 0.000 1.141 115 Y CA 0.150 58.234 58.100 -0.027 0.000 1.303 115 Y CB 0.107 38.558 38.460 -0.015 0.000 1.015 115 Y HN -0.025 nan 8.280 nan 0.000 0.547 121 M N -0.994 118.757 119.600 0.251 0.000 2.622 121 M HA 0.710 5.189 4.480 -0.002 0.000 0.276 121 M C -1.968 174.455 176.300 0.205 0.000 1.265 121 M CA -0.565 54.938 55.300 0.337 0.000 0.850 121 M CB 1.681 34.610 32.600 0.548 0.000 1.720 121 M HN -0.036 nan 8.290 nan 0.000 0.465 122 D N 1.224 121.732 120.400 0.179 0.000 2.422 122 D HA 0.295 4.933 4.640 -0.002 0.000 0.227 122 D C 0.569 176.939 176.300 0.117 0.000 1.190 122 D CA 0.089 54.154 54.000 0.109 0.000 0.905 122 D CB 0.726 41.563 40.800 0.062 0.000 1.034 122 D HN 0.654 nan 8.370 nan 0.000 0.507 123 R N 2.666 123.218 120.500 0.088 0.000 2.115 123 R HA -0.068 4.271 4.340 -0.002 0.000 0.230 123 R C 1.826 178.124 176.300 -0.003 0.000 1.111 123 R CA 1.096 57.231 56.100 0.058 0.000 0.976 123 R CB -0.022 30.301 30.300 0.039 0.000 0.870 123 R HN 0.446 nan 8.270 nan 0.000 0.445 124 A N 1.203 124.022 122.820 -0.001 0.000 2.015 124 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 124 A C 1.147 178.697 177.584 -0.056 0.000 1.163 124 A CA 1.371 53.392 52.037 -0.028 0.000 0.646 124 A CB -0.185 18.816 19.000 0.002 0.000 0.806 124 A HN 0.352 nan 8.150 nan 0.000 0.448 125 N N -0.806 117.895 118.700 0.001 0.000 2.235 125 N HA 0.205 4.943 4.740 -0.002 0.000 0.231 125 N C -0.843 174.794 175.510 0.210 0.000 1.177 125 N CA -0.070 53.038 53.050 0.097 0.000 0.874 125 N CB 0.896 39.458 38.487 0.124 0.000 1.097 125 N HN 0.168 nan 8.380 nan 0.000 0.518 126 S N -0.060 115.662 115.700 0.038 0.000 2.578 126 S HA 0.556 5.025 4.470 -0.002 0.000 0.301 126 S C -1.110 173.467 174.600 -0.038 0.000 1.091 126 S CA -0.395 57.944 58.200 0.232 0.000 1.032 126 S CB 1.167 64.582 63.200 0.359 0.000 1.064 126 S HN 0.123 nan 8.310 nan 0.000 0.508 127 Y N -0.377 120.087 120.300 0.274 0.000 2.562 127 Y HA 0.476 5.024 4.550 -0.002 0.000 0.345 127 Y C -0.512 175.551 175.900 0.271 0.000 1.045 127 Y CA -1.187 57.034 58.100 0.201 0.000 1.028 127 Y CB 1.260 39.782 38.460 0.104 0.000 1.297 127 Y HN 0.305 nan 8.280 nan 0.000 0.463 128 V N 4.195 124.315 119.914 0.344 0.000 2.439 128 V HA 0.371 4.489 4.120 -0.002 0.000 0.282 128 V C -0.223 175.999 176.094 0.213 0.000 1.039 128 V CA -0.517 61.947 62.300 0.274 0.000 0.913 128 V CB 1.074 32.985 31.823 0.148 0.000 0.983 128 V HN 0.513 nan 8.190 nan 0.000 0.460 129 I N 4.309 124.987 120.570 0.180 0.000 2.382 129 I HA 0.778 4.947 4.170 -0.002 0.000 0.286 129 I C 0.531 176.703 176.117 0.092 0.000 1.002 129 I CA 0.016 61.374 61.300 0.097 0.000 1.135 129 I CB 1.637 39.670 38.000 0.054 0.000 1.288 129 I HN 0.777 nan 8.210 nan 0.000 0.448 130 G N 3.931 112.776 108.800 0.074 0.000 2.623 130 G HA2 0.239 4.198 3.960 -0.002 0.000 0.290 130 G HA3 0.239 4.198 3.960 -0.002 0.000 0.290 130 G C -0.385 174.574 174.900 0.098 0.000 1.437 130 G CA -0.442 44.706 45.100 0.081 0.000 0.798 130 G HN 0.592 nan 8.290 nan 0.000 0.488 131 D N -0.973 119.496 120.400 0.115 0.000 2.350 131 D HA 0.057 4.695 4.640 -0.002 0.000 0.213 131 D C 0.688 177.025 176.300 0.062 0.000 1.031 131 D CA 0.172 54.249 54.000 0.129 0.000 0.861 131 D CB 0.817 41.735 40.800 0.197 0.000 0.926 131 D HN 0.265 nan 8.370 nan 0.000 0.520 132 R N -0.335 120.190 120.500 0.041 0.000 2.832 132 R HA 0.612 4.951 4.340 -0.002 0.000 0.271 132 R C 0.904 177.208 176.300 0.007 0.000 0.996 132 R CA -0.268 55.840 56.100 0.013 0.000 0.977 132 R CB 1.560 31.856 30.300 -0.006 0.000 1.168 132 R HN -0.074 nan 8.270 nan 0.000 0.482 133 A N 0.560 123.378 122.820 -0.005 0.000 1.986 133 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 133 A C 1.923 179.503 177.584 -0.007 0.000 1.171 133 A CA 2.395 54.429 52.037 -0.006 0.000 0.640 133 A CB -0.982 18.010 19.000 -0.013 0.000 0.811 133 A HN 0.909 nan 8.150 nan 0.000 0.451 134 T N -2.063 112.485 114.554 -0.011 0.000 2.833 134 T HA -0.139 4.209 4.350 -0.002 0.000 0.269 134 T C 1.309 176.007 174.700 -0.003 0.000 1.054 134 T CA 1.373 63.465 62.100 -0.012 0.000 1.135 134 T CB -0.398 68.458 68.868 -0.019 0.000 0.869 134 T HN 0.474 nan 8.240 nan 0.000 0.466 135 D N 1.318 121.723 120.400 0.009 0.000 2.149 135 D HA 0.006 4.644 4.640 -0.002 0.000 0.201 135 D C 2.083 178.397 176.300 0.023 0.000 0.972 135 D CA 0.660 54.674 54.000 0.023 0.000 0.835 135 D CB -0.073 40.753 40.800 0.043 0.000 0.966 135 D HN 0.312 nan 8.370 nan 0.000 0.476 136 I N 1.014 121.595 120.570 0.019 0.000 2.315 136 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 136 I C 2.428 178.547 176.117 0.004 0.000 1.117 136 I CA 0.963 62.274 61.300 0.017 0.000 1.404 136 I CB -0.998 37.011 38.000 0.014 0.000 1.071 136 I HN -0.024 nan 8.210 nan 0.000 0.419 137 Q N 1.022 120.820 119.800 -0.004 0.000 2.119 137 Q HA -0.175 4.163 4.340 -0.002 0.000 0.201 137 Q C 2.121 178.108 176.000 -0.022 0.000 0.972 137 Q CA 1.318 57.113 55.803 -0.013 0.000 0.847 137 Q CB -0.482 28.246 28.738 -0.015 0.000 0.903 137 Q HN 0.393 nan 8.270 nan 0.000 0.433 138 L N 0.156 121.364 121.223 -0.024 0.000 2.042 138 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 138 L C 2.060 178.895 176.870 -0.060 0.000 1.076 138 L CA 2.327 57.140 54.840 -0.044 0.000 0.749 138 L CB -1.127 40.907 42.059 -0.041 0.000 0.893 138 L HN 0.239 nan 8.230 nan 0.000 0.432 139 A N -0.849 121.952 122.820 -0.032 0.000 1.883 139 A HA -0.297 4.021 4.320 -0.002 0.000 0.217 139 A C 2.344 179.905 177.584 -0.039 0.000 1.186 139 A CA 1.946 53.966 52.037 -0.029 0.000 0.624 139 A CB -0.831 18.179 19.000 0.016 0.000 0.822 139 A HN 0.639 nan 8.150 nan 0.000 0.444 140 E N -0.193 119.991 120.200 -0.027 0.000 2.077 140 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 140 E C 1.611 178.190 176.600 -0.036 0.000 0.989 140 E CA 1.407 57.791 56.400 -0.026 0.000 0.800 140 E CB -0.155 29.534 29.700 -0.018 0.000 0.746 140 E HN 0.574 nan 8.360 nan 0.000 0.452 141 N N 0.005 118.679 118.700 -0.043 0.000 2.289 141 N HA -0.119 4.619 4.740 -0.002 0.000 0.184 141 N C 1.496 176.968 175.510 -0.063 0.000 1.016 141 N CA 1.093 54.114 53.050 -0.048 0.000 0.872 141 N CB -0.091 38.367 38.487 -0.049 0.000 0.973 141 N HN 0.311 nan 8.380 nan 0.000 0.433 142 M N -0.960 118.588 119.600 -0.086 0.000 2.556 142 M HA 0.156 4.634 4.480 -0.002 0.000 0.245 142 M C 0.783 177.040 176.300 -0.072 0.000 1.128 142 M CA 0.237 55.471 55.300 -0.112 0.000 1.069 142 M CB 0.336 32.812 32.600 -0.207 0.000 1.469 142 M HN 0.172 nan 8.290 nan 0.000 0.494 143 G N 2.746 111.515 108.800 -0.052 0.000 2.176 143 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.252 143 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.252 143 G C 0.068 174.946 174.900 -0.036 0.000 1.024 143 G CA 0.659 45.738 45.100 -0.035 0.000 0.755 143 G HN 0.622 nan 8.290 nan 0.000 0.507 144 I N -4.266 116.276 120.570 -0.047 0.000 3.294 144 I HA 0.629 4.797 4.170 -0.002 0.000 0.311 144 I C -0.095 175.978 176.117 -0.073 0.000 1.111 144 I CA -1.717 59.547 61.300 -0.060 0.000 0.976 144 I CB 1.332 39.317 38.000 -0.026 0.000 1.260 144 I HN -0.085 nan 8.210 nan 0.000 0.474 145 N N 1.108 119.713 118.700 -0.157 0.000 2.525 145 N HA 0.372 5.110 4.740 -0.002 0.000 0.271 145 N C -0.354 175.187 175.510 0.051 0.000 1.194 145 N CA -0.137 52.846 53.050 -0.112 0.000 0.964 145 N CB 1.508 39.786 38.487 -0.347 0.000 1.126 145 N HN 0.870 nan 8.380 nan 0.000 0.452 146 G N 0.681 109.541 108.800 0.099 0.000 2.461 146 G HA2 0.548 4.506 3.960 -0.002 0.000 0.323 146 G HA3 0.548 4.506 3.960 -0.002 0.000 0.323 146 G C -1.046 173.941 174.900 0.144 0.000 1.229 146 G CA -0.328 44.847 45.100 0.126 0.000 0.941 146 G HN 0.278 nan 8.290 nan 0.000 0.477 147 L N 1.470 122.773 121.223 0.133 0.000 2.325 147 L HA 0.503 4.842 4.340 -0.002 0.000 0.281 147 L C 0.448 177.331 176.870 0.022 0.000 1.004 147 L CA -0.855 54.020 54.840 0.059 0.000 0.823 147 L CB 1.787 43.847 42.059 0.001 0.000 1.236 147 L HN 0.600 nan 8.230 nan 0.000 0.415 148 R N 3.259 123.759 120.500 -0.000 0.000 2.296 148 R HA 0.167 4.505 4.340 -0.002 0.000 0.327 148 R C -0.962 175.315 176.300 -0.038 0.000 1.137 148 R CA -0.560 55.538 56.100 -0.003 0.000 1.020 148 R CB 0.093 30.386 30.300 -0.011 0.000 1.110 148 R HN 0.540 nan 8.270 nan 0.000 0.499 149 Y N 3.829 124.042 120.300 -0.146 0.000 2.717 149 Y HA -0.046 4.502 4.550 -0.002 0.000 0.330 149 Y C -0.428 175.390 175.900 -0.136 0.000 1.217 149 Y CA 0.804 58.772 58.100 -0.220 0.000 1.506 149 Y CB 0.466 38.762 38.460 -0.274 0.000 1.268 149 Y HN 0.574 nan 8.280 nan 0.000 0.561 150 D N 6.120 125.980 120.400 -0.901 0.000 2.990 150 D HA 0.142 4.781 4.640 -0.002 0.000 0.227 150 D C 0.397 176.188 176.300 -0.849 0.000 1.249 150 D CA -0.600 52.989 54.000 -0.685 0.000 0.891 150 D CB 1.496 42.109 40.800 -0.311 0.000 1.647 150 D HN 0.815 nan 8.370 nan 0.000 0.530 151 R N 2.249 122.383 120.500 -0.609 0.000 2.159 151 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 151 R C 1.563 177.744 176.300 -0.198 0.000 1.131 151 R CA 1.592 57.493 56.100 -0.332 0.000 0.982 151 R CB 0.315 30.592 30.300 -0.039 0.000 0.868 151 R HN 0.574 nan 8.270 nan 0.000 0.453 152 E N -1.242 118.849 120.200 -0.182 0.000 2.175 152 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 152 E C 1.386 177.909 176.600 -0.129 0.000 0.934 152 E CA 1.217 57.549 56.400 -0.115 0.000 0.870 152 E CB 0.292 29.948 29.700 -0.073 0.000 0.838 152 E HN 0.404 nan 8.360 nan 0.000 0.474 153 T N -1.015 113.444 114.554 -0.158 0.000 3.057 153 T HA 0.093 4.441 4.350 -0.002 0.000 0.254 153 T C 0.601 175.213 174.700 -0.147 0.000 1.094 153 T CA -0.080 61.944 62.100 -0.125 0.000 1.088 153 T CB 0.446 69.254 68.868 -0.100 0.000 0.934 153 T HN 0.048 nan 8.240 nan 0.000 0.497 154 L N 3.032 124.115 121.223 -0.232 0.000 2.490 154 L HA 0.467 4.805 4.340 -0.002 0.000 0.261 154 L C -1.080 175.570 176.870 -0.367 0.000 1.232 154 L CA -0.776 53.923 54.840 -0.235 0.000 0.892 154 L CB 0.872 42.813 42.059 -0.196 0.000 1.085 154 L HN 0.310 nan 8.230 nan 0.000 0.491 155 N N 0.214 118.757 118.700 -0.261 0.000 2.538 155 N HA 0.314 5.052 4.740 -0.002 0.000 0.292 155 N C 0.758 176.252 175.510 -0.026 0.000 1.262 155 N CA -0.398 52.526 53.050 -0.209 0.000 0.976 155 N CB 0.171 38.618 38.487 -0.067 0.000 1.161 155 N HN 0.399 nan 8.380 nan 0.000 0.598 156 W N -0.816 120.648 121.300 0.273 0.000 2.335 156 W HA 0.017 4.676 4.660 -0.002 0.000 0.311 156 W C -0.777 175.791 176.519 0.082 0.000 1.213 156 W CA 1.093 58.547 57.345 0.180 0.000 1.274 156 W CB -1.330 28.232 29.460 0.170 0.000 1.148 156 W HN 0.513 nan 8.180 nan 0.000 0.498 157 P HA -0.251 nan 4.420 nan 0.000 0.215 157 P C 1.517 178.875 177.300 0.096 0.000 1.157 157 P CA 2.133 65.329 63.100 0.160 0.000 0.874 157 P CB -0.265 31.505 31.700 0.117 0.000 0.790 158 M N -1.810 117.823 119.600 0.054 0.000 2.117 158 M HA -0.145 4.333 4.480 -0.002 0.000 0.262 158 M C 2.131 178.424 176.300 -0.011 0.000 1.065 158 M CA 1.791 57.094 55.300 0.005 0.000 1.114 158 M CB -0.836 31.743 32.600 -0.035 0.000 1.361 158 M HN -0.110 nan 8.290 nan 0.000 0.408 159 I N -0.168 120.390 120.570 -0.020 0.000 2.179 159 I HA -0.196 3.972 4.170 -0.002 0.000 0.242 159 I C 2.632 178.741 176.117 -0.014 0.000 1.088 159 I CA 1.449 62.711 61.300 -0.063 0.000 1.357 159 I CB -1.031 36.888 38.000 -0.135 0.000 1.051 159 I HN 0.381 nan 8.210 nan 0.000 0.409 160 G N 0.244 109.096 108.800 0.087 0.000 2.440 160 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 160 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 160 G C 1.555 176.476 174.900 0.035 0.000 1.154 160 G CA 1.036 46.179 45.100 0.072 0.000 0.767 160 G HN 0.492 nan 8.290 nan 0.000 0.552 161 E N -0.158 120.061 120.200 0.032 0.000 2.046 161 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 161 E C 2.395 179.003 176.600 0.012 0.000 0.982 161 E CA 1.102 57.517 56.400 0.024 0.000 0.800 161 E CB -0.268 29.445 29.700 0.023 0.000 0.756 161 E HN 0.582 nan 8.360 nan 0.000 0.449 162 Q N 0.249 120.041 119.800 -0.013 0.000 2.084 162 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 162 Q C 2.104 178.090 176.000 -0.023 0.000 0.978 162 Q CA 1.338 57.127 55.803 -0.023 0.000 0.844 162 Q CB 0.024 28.729 28.738 -0.056 0.000 0.898 162 Q HN 0.376 nan 8.270 nan 0.000 0.426 163 L N 0.193 121.372 121.223 -0.072 0.000 2.591 163 L HA 0.046 4.384 4.340 -0.002 0.000 0.228 163 L C 1.546 178.498 176.870 0.138 0.000 1.133 163 L CA 0.963 55.764 54.840 -0.066 0.000 0.880 163 L CB -0.010 41.822 42.059 -0.378 0.000 1.033 163 L HN 0.339 nan 8.230 nan 0.000 0.450 164 T N -4.295 110.318 114.554 0.099 0.000 3.040 164 T HA 0.075 4.424 4.350 -0.002 0.000 0.266 164 T C 0.903 175.651 174.700 0.079 0.000 1.005 164 T CA -0.460 61.712 62.100 0.121 0.000 0.906 164 T CB 0.181 69.108 68.868 0.098 0.000 1.082 164 T HN 0.097 nan 8.240 nan 0.000 0.531 165 R N 1.717 122.257 120.500 0.067 0.000 2.585 165 R HA 0.258 4.596 4.340 -0.002 0.000 0.275 165 R C -0.154 176.180 176.300 0.056 0.000 1.018 165 R CA 0.182 56.313 56.100 0.053 0.000 1.072 165 R CB 0.412 30.741 30.300 0.048 0.000 0.953 165 R HN 0.375 nan 8.270 nan 0.000 0.419 166 R N 0.000 120.525 120.500 0.042 0.000 2.786 166 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 166 R CA 0.000 56.122 56.100 0.037 0.000 0.921 166 R CB 0.000 30.317 30.300 0.029 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535