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 2jd6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 L N 1.110 122.299 121.223 -0.055 0.000 2.385 2 L HA 0.566 4.917 4.340 0.019 0.000 0.273 2 L C 0.124 176.974 176.870 -0.034 0.000 0.990 2 L CA -0.699 54.114 54.840 -0.046 0.000 0.821 2 L CB 2.161 44.172 42.059 -0.081 0.000 1.279 2 L HN -0.001 nan 8.230 nan 0.000 0.412 3 S N 1.177 116.867 115.700 -0.018 0.000 2.558 3 S HA -0.092 4.389 4.470 0.019 0.000 0.297 3 S C 1.222 175.807 174.600 -0.025 0.000 1.283 3 S CA 0.049 58.239 58.200 -0.017 0.000 1.044 3 S CB 0.420 63.615 63.200 -0.009 0.000 0.789 3 S HN 0.643 nan 8.310 nan 0.000 0.500 4 E N 2.032 122.217 120.200 -0.024 0.000 2.160 4 E HA -0.183 4.178 4.350 0.019 0.000 0.195 4 E C 2.170 178.756 176.600 -0.023 0.000 0.991 4 E CA 0.668 57.051 56.400 -0.027 0.000 0.810 4 E CB 0.002 29.688 29.700 -0.023 0.000 0.742 4 E HN 0.439 nan 8.360 nan 0.000 0.466 5 R N 0.252 120.743 120.500 -0.016 0.000 2.075 5 R HA -0.093 4.258 4.340 0.019 0.000 0.232 5 R C 2.272 178.568 176.300 -0.007 0.000 1.126 5 R CA 1.112 57.206 56.100 -0.011 0.000 0.963 5 R CB -0.130 30.165 30.300 -0.008 0.000 0.858 5 R HN 0.135 nan 8.270 nan 0.000 0.435 6 M N 0.494 120.093 119.600 -0.002 0.000 2.156 6 M HA -0.111 4.380 4.480 0.019 0.000 0.264 6 M C 1.909 178.216 176.300 0.011 0.000 1.067 6 M CA 1.297 56.606 55.300 0.016 0.000 1.131 6 M CB -0.415 32.201 32.600 0.027 0.000 1.368 6 M HN 0.123 nan 8.290 nan 0.000 0.416 7 L N 0.265 121.477 121.223 -0.019 0.000 2.017 7 L HA -0.148 4.203 4.340 0.019 0.000 0.208 7 L C 2.215 179.063 176.870 -0.036 0.000 1.073 7 L CA 2.130 56.944 54.840 -0.045 0.000 0.745 7 L CB -0.990 41.026 42.059 -0.073 0.000 0.894 7 L HN 0.387 nan 8.230 nan 0.000 0.432 8 K N -0.150 120.233 120.400 -0.030 0.000 2.211 8 K HA -0.004 4.327 4.320 0.019 0.000 0.203 8 K C 1.850 178.435 176.600 -0.025 0.000 1.050 8 K CA 1.439 57.709 56.287 -0.029 0.000 0.945 8 K CB -0.350 32.135 32.500 -0.024 0.000 0.732 8 K HN 0.383 nan 8.250 nan 0.000 0.451 9 A N 0.543 123.355 122.820 -0.013 0.000 1.930 9 A HA 0.039 4.370 4.320 0.019 0.000 0.215 9 A C 2.114 179.688 177.584 -0.017 0.000 1.176 9 A CA 1.059 53.087 52.037 -0.015 0.000 0.632 9 A CB -0.500 18.500 19.000 0.000 0.000 0.819 9 A HN 0.295 nan 8.150 nan 0.000 0.445 10 L N -0.252 120.988 121.223 0.029 0.000 2.017 10 L HA -0.193 4.158 4.340 0.019 0.000 0.208 10 L C 2.418 179.285 176.870 -0.006 0.000 1.073 10 L CA 1.224 56.119 54.840 0.092 0.000 0.745 10 L CB -0.636 41.527 42.059 0.173 0.000 0.894 10 L HN 0.402 nan 8.230 nan 0.000 0.432 11 N N 0.075 118.762 118.700 -0.023 0.000 2.104 11 N HA -0.209 4.542 4.740 0.019 0.000 0.190 11 N C 1.419 176.891 175.510 -0.063 0.000 1.024 11 N CA 1.625 54.653 53.050 -0.038 0.000 0.853 11 N CB -0.240 38.223 38.487 -0.040 0.000 1.008 11 N HN 0.318 nan 8.380 nan 0.000 0.424 12 D N 0.508 120.866 120.400 -0.071 0.000 2.117 12 D HA -0.151 4.500 4.640 0.019 0.000 0.197 12 D C 1.981 178.200 176.300 -0.135 0.000 0.987 12 D CA 0.974 54.929 54.000 -0.075 0.000 0.829 12 D CB -0.236 40.528 40.800 -0.061 0.000 0.961 12 D HN 0.229 nan 8.370 nan 0.000 0.460 13 Q N 0.386 120.036 119.800 -0.251 0.000 2.123 13 Q HA -0.011 4.340 4.340 0.019 0.000 0.199 13 Q C 2.128 177.784 176.000 -0.573 0.000 0.966 13 Q CA 0.696 56.218 55.803 -0.469 0.000 0.845 13 Q CB -0.485 27.825 28.738 -0.714 0.000 0.907 13 Q HN 0.343 nan 8.270 nan 0.000 0.439 14 L N 0.270 121.207 121.223 -0.477 0.000 2.043 14 L HA -0.264 4.087 4.340 0.019 0.000 0.212 14 L C 1.815 178.653 176.870 -0.052 0.000 1.075 14 L CA 1.773 56.492 54.840 -0.202 0.000 0.752 14 L CB -0.356 41.712 42.059 0.013 0.000 0.891 14 L HN 0.374 nan 8.230 nan 0.000 0.432 15 N N -0.592 118.087 118.700 -0.036 0.000 2.244 15 N HA -0.154 4.598 4.740 0.019 0.000 0.183 15 N C 1.780 177.346 175.510 0.094 0.000 1.016 15 N CA 1.058 54.130 53.050 0.038 0.000 0.866 15 N CB -0.043 38.464 38.487 0.034 0.000 0.980 15 N HN 0.454 nan 8.380 nan 0.000 0.430 16 R N 1.164 121.700 120.500 0.059 0.000 2.075 16 R HA -0.048 4.304 4.340 0.019 0.000 0.232 16 R C 1.824 178.270 176.300 0.244 0.000 1.126 16 R CA 0.769 56.979 56.100 0.184 0.000 0.963 16 R CB -0.122 30.244 30.300 0.109 0.000 0.858 16 R HN 0.231 nan 8.270 nan 0.000 0.435 17 E N 1.292 121.571 120.200 0.133 0.000 2.049 17 E HA -0.204 4.157 4.350 0.019 0.000 0.198 17 E C 2.194 178.928 176.600 0.222 0.000 1.007 17 E CA 1.219 57.751 56.400 0.221 0.000 0.809 17 E CB -0.389 29.446 29.700 0.226 0.000 0.749 17 E HN 0.348 nan 8.360 nan 0.000 0.450 18 L N -0.083 121.244 121.223 0.174 0.000 2.079 18 L HA -0.215 4.136 4.340 0.019 0.000 0.210 18 L C 2.634 179.604 176.870 0.165 0.000 1.081 18 L CA 1.412 56.337 54.840 0.142 0.000 0.752 18 L CB -0.537 41.581 42.059 0.099 0.000 0.896 18 L HN 0.156 nan 8.230 nan 0.000 0.433 19 Y N 0.458 120.833 120.300 0.125 0.000 2.242 19 Y HA -0.210 4.350 4.550 0.017 0.000 0.291 19 Y C 2.726 178.677 175.900 0.086 0.000 1.137 19 Y CA 1.467 59.653 58.100 0.142 0.000 1.181 19 Y CB -0.163 38.376 38.460 0.133 0.000 0.989 19 Y HN 0.055 nan 8.280 nan 0.000 0.527 20 S N 0.656 116.367 115.700 0.018 0.000 2.374 20 S HA -0.286 4.196 4.470 0.019 0.000 0.227 20 S C 2.284 176.761 174.600 -0.205 0.000 1.037 20 S CA 1.271 59.369 58.200 -0.171 0.000 1.024 20 S CB -0.888 62.494 63.200 0.304 0.000 0.861 20 S HN 0.665 nan 8.310 nan 0.000 0.456 21 A N 0.447 123.298 122.820 0.051 0.000 1.902 21 A HA -0.123 4.208 4.320 0.019 0.000 0.217 21 A C 2.019 179.686 177.584 0.139 0.000 1.181 21 A CA 1.507 53.623 52.037 0.131 0.000 0.623 21 A CB -0.863 18.203 19.000 0.109 0.000 0.818 21 A HN 0.528 nan 8.150 nan 0.000 0.443 22 Y N -0.334 119.890 120.300 -0.126 0.000 2.263 22 Y HA -0.055 4.508 4.550 0.022 0.000 0.292 22 Y C 2.041 177.829 175.900 -0.185 0.000 1.130 22 Y CA 1.045 59.105 58.100 -0.066 0.000 1.179 22 Y CB -0.419 37.993 38.460 -0.080 0.000 0.998 22 Y HN 0.273 nan 8.280 nan 0.000 0.532 23 L N -0.892 120.012 121.223 -0.531 0.000 2.056 23 L HA -0.219 4.132 4.340 0.019 0.000 0.207 23 L C 1.858 178.512 176.870 -0.359 0.000 1.078 23 L CA 1.897 56.348 54.840 -0.648 0.000 0.749 23 L CB -1.127 40.294 42.059 -1.063 0.000 0.901 23 L HN 0.131 nan 8.230 nan 0.000 0.433 24 Y N -1.699 118.550 120.300 -0.085 0.000 2.293 24 Y HA -0.179 4.381 4.550 0.017 0.000 0.291 24 Y C 2.315 178.302 175.900 0.145 0.000 1.137 24 Y CA 1.107 59.217 58.100 0.016 0.000 1.202 24 Y CB -0.922 37.560 38.460 0.036 0.000 0.990 24 Y HN 0.246 nan 8.280 nan 0.000 0.537 25 F N 0.508 120.516 119.950 0.097 0.000 2.186 25 F HA -0.097 4.443 4.527 0.021 0.000 0.299 25 F C 2.277 178.102 175.800 0.041 0.000 1.090 25 F CA 0.809 58.861 58.000 0.086 0.000 1.307 25 F CB -0.829 38.230 39.000 0.098 0.000 1.019 25 F HN -0.021 nan 8.300 nan 0.000 0.489 26 A N 0.107 122.880 122.820 -0.078 0.000 1.933 26 A HA -0.202 4.129 4.320 0.019 0.000 0.218 26 A C 2.354 179.997 177.584 0.097 0.000 1.175 26 A CA 1.820 53.783 52.037 -0.123 0.000 0.628 26 A CB -0.747 18.183 19.000 -0.117 0.000 0.814 26 A HN 0.464 nan 8.150 nan 0.000 0.444 27 M N -0.796 118.874 119.600 0.116 0.000 2.132 27 M HA -0.099 4.392 4.480 0.019 0.000 0.263 27 M C 2.546 179.001 176.300 0.257 0.000 1.065 27 M CA 1.189 56.523 55.300 0.057 0.000 1.122 27 M CB -0.356 32.186 32.600 -0.095 0.000 1.365 27 M HN 0.490 nan 8.290 nan 0.000 0.411 28 A N 0.573 123.580 122.820 0.311 0.000 1.892 28 A HA -0.194 4.137 4.320 0.019 0.000 0.218 28 A C 2.324 180.034 177.584 0.210 0.000 1.188 28 A CA 2.240 54.484 52.037 0.345 0.000 0.631 28 A CB -1.102 18.098 19.000 0.333 0.000 0.822 28 A HN 0.526 nan 8.150 nan 0.000 0.447 29 A N -1.720 121.122 122.820 0.038 0.000 1.933 29 A HA -0.084 4.248 4.320 0.019 0.000 0.218 29 A C 2.131 179.748 177.584 0.055 0.000 1.175 29 A CA 1.726 53.747 52.037 -0.027 0.000 0.628 29 A CB -0.757 18.137 19.000 -0.177 0.000 0.814 29 A HN 0.840 nan 8.150 nan 0.000 0.444 30 Y N -0.586 119.705 120.300 -0.015 0.000 2.133 30 Y HA -0.174 4.379 4.550 0.004 0.000 0.287 30 Y C 1.851 177.707 175.900 -0.074 0.000 1.134 30 Y CA 1.804 59.869 58.100 -0.058 0.000 1.133 30 Y CB -0.547 37.901 38.460 -0.020 0.000 0.987 30 Y HN 0.233 nan 8.280 nan 0.000 0.502 31 F N 0.899 120.818 119.950 -0.051 0.000 2.216 31 F HA -0.108 4.430 4.527 0.018 0.000 0.300 31 F C 2.445 178.178 175.800 -0.111 0.000 1.085 31 F CA 1.760 59.666 58.000 -0.156 0.000 1.326 31 F CB -0.831 38.220 39.000 0.084 0.000 1.027 31 F HN 0.147 nan 8.300 nan 0.000 0.497 32 E N 0.423 120.704 120.200 0.135 0.000 2.077 32 E HA -0.242 4.120 4.350 0.019 0.000 0.193 32 E C 1.760 178.367 176.600 0.013 0.000 0.989 32 E CA 1.503 57.954 56.400 0.084 0.000 0.800 32 E CB -0.310 29.437 29.700 0.078 0.000 0.746 32 E HN 0.330 nan 8.360 nan 0.000 0.452 33 D N -1.142 119.234 120.400 -0.039 0.000 2.263 33 D HA -0.139 4.512 4.640 0.019 0.000 0.208 33 D C 1.314 177.563 176.300 -0.086 0.000 0.971 33 D CA 0.548 54.511 54.000 -0.062 0.000 0.867 33 D CB 0.045 40.800 40.800 -0.076 0.000 0.929 33 D HN 0.173 nan 8.370 nan 0.000 0.492 34 L N -0.804 120.342 121.223 -0.129 0.000 2.567 34 L HA 0.338 4.689 4.340 0.019 0.000 0.225 34 L C 1.852 178.696 176.870 -0.043 0.000 1.119 34 L CA 1.107 55.871 54.840 -0.127 0.000 0.871 34 L CB -0.114 41.811 42.059 -0.224 0.000 1.036 34 L HN 0.297 nan 8.230 nan 0.000 0.459 35 G N -0.518 108.275 108.800 -0.010 0.000 2.176 35 G HA2 -0.258 3.713 3.960 0.019 0.000 0.253 35 G HA3 -0.258 3.713 3.960 0.019 0.000 0.253 35 G C 0.436 175.354 174.900 0.030 0.000 0.979 35 G CA 0.221 45.331 45.100 0.016 0.000 0.641 35 G HN 0.252 nan 8.290 nan 0.000 0.530 36 L N 1.117 122.370 121.223 0.049 0.000 2.389 36 L HA 0.350 4.701 4.340 0.019 0.000 0.265 36 L C 1.528 178.478 176.870 0.133 0.000 1.167 36 L CA -0.449 54.438 54.840 0.078 0.000 1.045 36 L CB 0.440 42.503 42.059 0.006 0.000 1.351 36 L HN 0.213 nan 8.230 nan 0.000 0.419 37 E N 1.958 122.208 120.200 0.082 0.000 2.152 37 E HA -0.121 4.240 4.350 0.019 0.000 0.192 37 E C 1.983 178.630 176.600 0.079 0.000 0.983 37 E CA 1.063 57.511 56.400 0.080 0.000 0.818 37 E CB 0.271 29.996 29.700 0.041 0.000 0.758 37 E HN 0.874 nan 8.360 nan 0.000 0.467 38 G N 0.886 109.711 108.800 0.042 0.000 2.453 38 G HA2 -0.252 3.720 3.960 0.019 0.000 0.215 38 G HA3 -0.252 3.720 3.960 0.019 0.000 0.215 38 G C 1.253 176.156 174.900 0.004 0.000 1.201 38 G CA 0.450 45.541 45.100 -0.015 0.000 0.784 38 G HN 0.138 nan 8.290 nan 0.000 0.545 39 F N 1.876 121.729 119.950 -0.161 0.000 2.126 39 F HA -0.045 4.499 4.527 0.030 0.000 0.299 39 F C 3.072 178.849 175.800 -0.039 0.000 1.096 39 F CA 1.199 59.016 58.000 -0.305 0.000 1.255 39 F CB -0.308 38.113 39.000 -0.964 0.000 0.997 39 F HN 0.248 nan 8.300 nan 0.000 0.479 40 A N 0.068 123.045 122.820 0.262 0.000 1.898 40 A HA -0.178 4.153 4.320 0.019 0.000 0.216 40 A C 2.118 179.865 177.584 0.273 0.000 1.181 40 A CA 1.793 54.029 52.037 0.332 0.000 0.620 40 A CB -0.735 18.427 19.000 0.271 0.000 0.819 40 A HN 0.336 nan 8.150 nan 0.000 0.442 41 N N -1.410 117.407 118.700 0.195 0.000 2.223 41 N HA -0.184 4.567 4.740 0.019 0.000 0.185 41 N C 1.430 177.026 175.510 0.144 0.000 1.016 41 N CA 1.357 54.494 53.050 0.144 0.000 0.863 41 N CB -0.521 38.018 38.487 0.087 0.000 0.983 41 N HN 0.781 nan 8.380 nan 0.000 0.429 42 W N 1.527 122.824 121.300 -0.004 0.000 2.338 42 W HA -0.065 4.609 4.660 0.022 0.000 0.304 42 W C 2.139 178.663 176.519 0.008 0.000 1.212 42 W CA 1.146 58.472 57.345 -0.032 0.000 1.264 42 W CB -0.040 29.366 29.460 -0.090 0.000 1.142 42 W HN -0.066 nan 8.180 nan 0.000 0.512 43 M N 0.524 120.371 119.600 0.411 0.000 2.132 43 M HA -0.166 4.325 4.480 0.019 0.000 0.263 43 M C 1.813 178.211 176.300 0.163 0.000 1.065 43 M CA 1.777 57.274 55.300 0.329 0.000 1.122 43 M CB -1.347 31.540 32.600 0.478 0.000 1.365 43 M HN 0.033 nan 8.290 nan 0.000 0.411 44 K N 0.109 120.615 120.400 0.176 0.000 2.097 44 K HA -0.084 4.247 4.320 0.019 0.000 0.206 44 K C 2.056 178.643 176.600 -0.022 0.000 1.049 44 K CA 1.544 57.905 56.287 0.124 0.000 0.933 44 K CB -0.308 32.274 32.500 0.137 0.000 0.717 44 K HN 0.302 nan 8.250 nan 0.000 0.442 45 A N 0.981 123.732 122.820 -0.116 0.000 1.930 45 A HA -0.212 4.119 4.320 0.019 0.000 0.217 45 A C 2.162 179.566 177.584 -0.300 0.000 1.175 45 A CA 1.414 53.319 52.037 -0.220 0.000 0.627 45 A CB -0.385 18.428 19.000 -0.311 0.000 0.815 45 A HN 0.203 nan 8.150 nan 0.000 0.443 46 Q N -0.042 119.512 119.800 -0.410 0.000 2.079 46 Q HA -0.005 4.346 4.340 0.019 0.000 0.200 46 Q C 2.059 177.955 176.000 -0.173 0.000 0.974 46 Q CA 2.011 57.533 55.803 -0.468 0.000 0.840 46 Q CB -0.615 27.681 28.738 -0.736 0.000 0.898 46 Q HN 0.551 nan 8.270 nan 0.000 0.430 47 A N 0.423 123.236 122.820 -0.011 0.000 1.902 47 A HA -0.222 4.109 4.320 0.019 0.000 0.217 47 A C 1.900 179.483 177.584 -0.001 0.000 1.181 47 A CA 1.735 53.833 52.037 0.102 0.000 0.623 47 A CB -0.588 18.488 19.000 0.127 0.000 0.818 47 A HN 0.556 nan 8.150 nan 0.000 0.443 48 E N -0.662 119.497 120.200 -0.069 0.000 2.150 48 E HA -0.184 4.177 4.350 0.019 0.000 0.193 48 E C 1.993 178.530 176.600 -0.105 0.000 0.985 48 E CA 0.991 57.339 56.400 -0.085 0.000 0.814 48 E CB -0.124 29.520 29.700 -0.094 0.000 0.752 48 E HN 0.764 nan 8.360 nan 0.000 0.466 49 E N 0.729 120.838 120.200 -0.152 0.000 2.106 49 E HA -0.196 4.165 4.350 0.019 0.000 0.192 49 E C 1.822 178.187 176.600 -0.392 0.000 0.984 49 E CA 0.739 56.995 56.400 -0.240 0.000 0.806 49 E CB 0.249 29.803 29.700 -0.244 0.000 0.750 49 E HN 0.161 nan 8.360 nan 0.000 0.458 50 E N 0.536 120.630 120.200 -0.176 0.000 2.077 50 E HA -0.170 4.191 4.350 0.019 0.000 0.193 50 E C 2.207 178.843 176.600 0.060 0.000 0.989 50 E CA 0.674 57.064 56.400 -0.016 0.000 0.800 50 E CB -0.258 29.570 29.700 0.213 0.000 0.746 50 E HN 0.421 nan 8.360 nan 0.000 0.452 51 I N 0.934 121.520 120.570 0.027 0.000 2.208 51 I HA -0.223 3.958 4.170 0.019 0.000 0.245 51 I C 2.498 178.657 176.117 0.070 0.000 1.097 51 I CA 1.397 62.726 61.300 0.047 0.000 1.363 51 I CB -0.661 37.336 38.000 -0.005 0.000 1.051 51 I HN 0.126 nan 8.210 nan 0.000 0.413 52 G N -0.149 108.658 108.800 0.013 0.000 2.469 52 G HA2 -0.270 3.702 3.960 0.019 0.000 0.219 52 G HA3 -0.270 3.702 3.960 0.019 0.000 0.219 52 G C 1.388 176.423 174.900 0.225 0.000 1.150 52 G CA 1.031 46.161 45.100 0.049 0.000 0.763 52 G HN 0.491 nan 8.290 nan 0.000 0.561 53 H N 0.338 119.586 119.070 0.297 0.000 2.357 53 H HA 0.097 4.664 4.556 0.018 0.000 0.301 53 H C 2.996 178.682 175.328 0.597 0.000 1.082 53 H CA 0.512 56.885 56.048 0.541 0.000 1.342 53 H CB 0.096 30.256 29.762 0.663 0.000 1.389 53 H HN 0.439 nan 8.280 nan 0.000 0.511 54 A N 1.195 124.327 122.820 0.521 0.000 1.908 54 A HA -0.153 4.178 4.320 0.019 0.000 0.218 54 A C 2.336 180.172 177.584 0.420 0.000 1.181 54 A CA 1.231 53.519 52.037 0.419 0.000 0.627 54 A CB -0.783 18.368 19.000 0.251 0.000 0.818 54 A HN 0.301 nan 8.150 nan 0.000 0.445 55 L N -1.388 120.010 121.223 0.292 0.000 2.131 55 L HA -0.172 4.179 4.340 0.019 0.000 0.210 55 L C 2.849 179.906 176.870 0.311 0.000 1.092 55 L CA 1.215 56.182 54.840 0.211 0.000 0.759 55 L CB -0.376 41.719 42.059 0.059 0.000 0.903 55 L HN 0.372 nan 8.230 nan 0.000 0.435 56 R N -0.831 119.882 120.500 0.355 0.000 2.066 56 R HA -0.130 4.221 4.340 0.019 0.000 0.232 56 R C 2.260 178.815 176.300 0.425 0.000 1.131 56 R CA 1.491 57.798 56.100 0.345 0.000 0.955 56 R CB -0.323 30.167 30.300 0.317 0.000 0.851 56 R HN 0.151 nan 8.270 nan 0.000 0.432 57 F N -0.699 119.539 119.950 0.479 0.000 2.134 57 F HA -0.266 4.272 4.527 0.019 0.000 0.299 57 F C 2.274 178.210 175.800 0.227 0.000 1.097 57 F CA 1.480 59.680 58.000 0.333 0.000 1.264 57 F CB -0.679 38.454 39.000 0.221 0.000 1.001 57 F HN 0.065 nan 8.300 nan 0.000 0.479 58 Y N 1.625 122.116 120.300 0.320 0.000 2.081 58 Y HA -0.312 4.249 4.550 0.019 0.000 0.280 58 Y C 2.274 178.315 175.900 0.234 0.000 1.163 58 Y CA 1.953 60.201 58.100 0.247 0.000 1.135 58 Y CB -0.837 37.768 38.460 0.241 0.000 0.970 58 Y HN -0.026 nan 8.280 nan 0.000 0.498 59 N N -0.656 118.355 118.700 0.518 0.000 2.084 59 N HA -0.242 4.509 4.740 0.019 0.000 0.190 59 N C 1.794 177.370 175.510 0.110 0.000 1.030 59 N CA 1.740 54.989 53.050 0.331 0.000 0.849 59 N CB -1.248 37.390 38.487 0.252 0.000 1.012 59 N HN 0.538 nan 8.380 nan 0.000 0.423 60 Y N 1.695 121.932 120.300 -0.104 0.000 2.128 60 Y HA -0.117 4.445 4.550 0.019 0.000 0.284 60 Y C 2.232 177.942 175.900 -0.318 0.000 1.154 60 Y CA 1.295 59.169 58.100 -0.377 0.000 1.149 60 Y CB -0.551 37.215 38.460 -1.157 0.000 0.976 60 Y HN -0.027 nan 8.280 nan 0.000 0.505 61 I N -1.087 119.226 120.570 -0.427 0.000 2.163 61 I HA -0.388 3.793 4.170 0.019 0.000 0.243 61 I C 1.918 177.677 176.117 -0.596 0.000 1.085 61 I CA 1.706 62.678 61.300 -0.546 0.000 1.347 61 I CB -0.602 37.113 38.000 -0.476 0.000 1.044 61 I HN 0.179 nan 8.210 nan 0.000 0.408 62 Y N 0.743 120.846 120.300 -0.330 0.000 2.274 62 Y HA -0.251 4.310 4.550 0.018 0.000 0.290 62 Y C 2.284 178.047 175.900 -0.228 0.000 1.145 62 Y CA 1.256 59.198 58.100 -0.264 0.000 1.203 62 Y CB -0.567 37.745 38.460 -0.246 0.000 0.984 62 Y HN 0.208 nan 8.280 nan 0.000 0.533 63 D N -0.502 119.804 120.400 -0.156 0.000 2.144 63 D HA -0.100 4.552 4.640 0.019 0.000 0.200 63 D C 1.818 177.975 176.300 -0.237 0.000 0.978 63 D CA 0.964 54.867 54.000 -0.163 0.000 0.833 63 D CB -0.056 40.650 40.800 -0.156 0.000 0.961 63 D HN 0.132 nan 8.370 nan 0.000 0.470 64 R N 0.517 120.763 120.500 -0.422 0.000 2.310 64 R HA 0.060 4.411 4.340 0.019 0.000 0.202 64 R C 0.285 176.438 176.300 -0.246 0.000 0.933 64 R CA -0.035 55.847 56.100 -0.362 0.000 1.054 64 R CB -0.986 28.989 30.300 -0.540 0.000 0.985 64 R HN 0.138 nan 8.270 nan 0.000 0.489 65 N N -0.816 117.754 118.700 -0.217 0.000 2.861 65 N HA -0.127 4.624 4.740 0.019 0.000 0.247 65 N C -0.092 175.307 175.510 -0.186 0.000 1.117 65 N CA 0.883 53.848 53.050 -0.141 0.000 0.703 65 N CB -1.033 37.397 38.487 -0.095 0.000 1.052 65 N HN 0.390 nan 8.380 nan 0.000 0.555 66 G N -0.053 108.558 108.800 -0.315 0.000 2.702 66 G HA2 0.685 4.656 3.960 0.019 0.000 0.254 66 G HA3 0.685 4.656 3.960 0.019 0.000 0.254 66 G C -0.743 173.861 174.900 -0.494 0.000 1.380 66 G CA -0.478 44.414 45.100 -0.347 0.000 1.042 66 G HN 0.399 nan 8.290 nan 0.000 0.557 67 R N -0.717 119.509 120.500 -0.456 0.000 2.502 67 R HA 0.475 4.826 4.340 0.019 0.000 0.298 67 R C -0.989 175.081 176.300 -0.383 0.000 1.018 67 R CA -0.453 55.403 56.100 -0.407 0.000 0.899 67 R CB 1.271 31.483 30.300 -0.145 0.000 1.181 67 R HN 0.342 nan 8.270 nan 0.000 0.444 68 V N 3.726 123.359 119.914 -0.468 0.000 2.740 68 V HA 0.211 4.342 4.120 0.019 0.000 0.303 68 V C 0.212 176.284 176.094 -0.036 0.000 1.054 68 V CA 0.207 62.389 62.300 -0.197 0.000 1.106 68 V CB 1.233 33.008 31.823 -0.080 0.000 0.957 68 V HN 0.811 nan 8.190 nan 0.000 0.486 69 E N 3.994 124.185 120.200 -0.014 0.000 2.263 69 E HA 0.500 4.861 4.350 0.019 0.000 0.268 69 E C -1.479 175.140 176.600 0.032 0.000 0.884 69 E CA -0.703 55.706 56.400 0.014 0.000 0.766 69 E CB 1.443 31.139 29.700 -0.007 0.000 1.196 69 E HN 0.601 nan 8.360 nan 0.000 0.416 70 L N 3.780 125.032 121.223 0.049 0.000 2.312 70 L HA 0.438 4.790 4.340 0.019 0.000 0.281 70 L C -0.153 176.735 176.870 0.031 0.000 1.070 70 L CA -0.709 54.161 54.840 0.050 0.000 0.805 70 L CB 0.927 43.024 42.059 0.064 0.000 1.174 70 L HN 0.529 nan 8.230 nan 0.000 0.434 71 D N 0.773 121.190 120.400 0.027 0.000 2.326 71 D HA 0.228 4.879 4.640 0.019 0.000 0.248 71 D C -0.276 176.036 176.300 0.020 0.000 1.001 71 D CA -0.572 53.439 54.000 0.019 0.000 0.961 71 D CB 1.441 42.249 40.800 0.013 0.000 1.183 71 D HN 0.552 nan 8.370 nan 0.000 0.502 72 E N -0.088 120.122 120.200 0.015 0.000 2.458 72 E HA 0.121 4.483 4.350 0.019 0.000 0.264 72 E C -0.614 176.004 176.600 0.029 0.000 1.097 72 E CA 0.136 56.546 56.400 0.016 0.000 0.973 72 E CB 0.423 30.133 29.700 0.016 0.000 0.963 72 E HN 0.307 nan 8.360 nan 0.000 0.451 73 I N 3.204 123.794 120.570 0.034 0.000 2.382 73 I HA 0.281 4.462 4.170 0.019 0.000 0.286 73 I C -2.074 174.141 176.117 0.164 0.000 1.002 73 I CA -2.503 58.854 61.300 0.095 0.000 1.135 73 I CB 1.479 39.485 38.000 0.010 0.000 1.288 73 I HN 0.540 nan 8.210 nan 0.000 0.448 74 P HA 0.056 nan 4.420 nan 0.000 0.272 74 P C -0.539 176.952 177.300 0.318 0.000 1.223 74 P CA -0.637 62.547 63.100 0.140 0.000 0.784 74 P CB 0.565 32.236 31.700 -0.048 0.000 0.923 75 K N 3.281 123.811 120.400 0.216 0.000 2.453 75 K HA 0.064 4.395 4.320 0.019 0.000 0.280 75 K C -1.794 174.907 176.600 0.169 0.000 1.045 75 K CA -1.012 55.392 56.287 0.195 0.000 1.059 75 K CB -0.318 32.231 32.500 0.082 0.000 0.901 75 K HN 0.359 nan 8.250 nan 0.000 0.475 76 P HA 0.203 nan 4.420 nan 0.000 0.274 76 P C -2.626 174.627 177.300 -0.079 0.000 1.246 76 P CA -1.346 61.781 63.100 0.045 0.000 0.795 76 P CB -0.250 31.320 31.700 -0.217 0.000 1.006 77 P HA 0.057 nan 4.420 nan 0.000 0.267 77 P C 0.753 177.765 177.300 -0.480 0.000 1.200 77 P CA 0.149 63.022 63.100 -0.379 0.000 0.772 77 P CB 0.451 31.794 31.700 -0.595 0.000 0.855 78 K N 1.105 121.210 120.400 -0.491 0.000 2.262 78 K HA 0.072 4.404 4.320 0.019 0.000 0.200 78 K C 0.341 176.648 176.600 -0.488 0.000 1.049 78 K CA 0.838 56.907 56.287 -0.363 0.000 0.979 78 K CB 0.404 32.765 32.500 -0.231 0.000 0.773 78 K HN 0.437 nan 8.250 nan 0.000 0.474 79 E N -0.744 118.906 120.200 -0.916 0.000 2.383 79 E HA 0.261 4.622 4.350 0.019 0.000 0.275 79 E C -1.667 174.167 176.600 -1.276 0.000 0.918 79 E CA -0.966 54.983 56.400 -0.752 0.000 0.764 79 E CB 1.229 30.711 29.700 -0.364 0.000 1.252 79 E HN 0.097 nan 8.360 nan 0.000 0.449 80 W N 1.050 121.885 121.300 -0.775 0.000 2.902 80 W HA 0.284 4.948 4.660 0.007 0.000 0.346 80 W C 0.627 176.982 176.519 -0.274 0.000 1.139 80 W CA -0.387 56.607 57.345 -0.585 0.000 1.139 80 W CB 1.524 30.528 29.460 -0.761 0.000 1.439 80 W HN 0.708 nan 8.180 nan 0.000 0.558 81 E N 0.584 120.838 120.200 0.090 0.000 2.358 81 E HA -0.050 4.311 4.350 0.019 0.000 0.195 81 E C 0.343 177.046 176.600 0.170 0.000 1.010 81 E CA 0.860 57.323 56.400 0.105 0.000 0.856 81 E CB 0.441 30.183 29.700 0.071 0.000 0.795 81 E HN 0.334 nan 8.360 nan 0.000 0.504 82 S N -2.567 113.266 115.700 0.221 0.000 2.622 82 S HA 0.144 4.625 4.470 0.019 0.000 0.275 82 S C -2.693 172.075 174.600 0.281 0.000 1.112 82 S CA -1.221 57.126 58.200 0.246 0.000 0.837 82 S CB 1.334 64.623 63.200 0.148 0.000 1.082 82 S HN -0.310 nan 8.310 nan 0.000 0.456 83 P HA -0.162 nan 4.420 nan 0.000 0.217 83 P C 1.772 179.283 177.300 0.351 0.000 1.158 83 P CA 1.252 64.606 63.100 0.423 0.000 0.887 83 P CB -0.049 31.738 31.700 0.145 0.000 0.792 84 L N -0.175 121.169 121.223 0.201 0.000 2.042 84 L HA -0.183 4.169 4.340 0.019 0.000 0.210 84 L C 2.002 178.978 176.870 0.177 0.000 1.076 84 L CA 2.064 57.005 54.840 0.168 0.000 0.749 84 L CB -0.970 41.150 42.059 0.102 0.000 0.893 84 L HN -0.161 nan 8.230 nan 0.000 0.432 85 K N -0.787 119.701 120.400 0.147 0.000 2.288 85 K HA -0.009 4.322 4.320 0.019 0.000 0.201 85 K C 1.984 178.593 176.600 0.015 0.000 1.048 85 K CA 0.891 57.253 56.287 0.125 0.000 0.956 85 K CB -0.150 32.439 32.500 0.149 0.000 0.746 85 K HN 0.521 nan 8.250 nan 0.000 0.461 86 A N 0.454 123.202 122.820 -0.120 0.000 1.929 86 A HA -0.081 4.251 4.320 0.019 0.000 0.216 86 A C 1.809 179.199 177.584 -0.323 0.000 1.176 86 A CA 0.969 52.602 52.037 -0.673 0.000 0.628 86 A CB -0.506 18.038 19.000 -0.761 0.000 0.816 86 A HN 0.183 nan 8.150 nan 0.000 0.444 87 F N 0.359 120.287 119.950 -0.037 0.000 2.325 87 F HA -0.071 4.464 4.527 0.013 0.000 0.299 87 F C 2.368 178.210 175.800 0.071 0.000 1.090 87 F CA 1.535 59.558 58.000 0.038 0.000 1.392 87 F CB -0.033 38.995 39.000 0.048 0.000 1.053 87 F HN 0.314 nan 8.300 nan 0.000 0.521 88 E N -0.022 120.300 120.200 0.203 0.000 2.106 88 E HA -0.203 4.159 4.350 0.019 0.000 0.192 88 E C 2.404 179.125 176.600 0.203 0.000 0.984 88 E CA 0.969 57.496 56.400 0.212 0.000 0.806 88 E CB -0.289 29.514 29.700 0.171 0.000 0.750 88 E HN 0.386 nan 8.360 nan 0.000 0.458 89 A N 1.509 124.383 122.820 0.089 0.000 1.902 89 A HA -0.131 4.200 4.320 0.019 0.000 0.217 89 A C 2.392 180.047 177.584 0.119 0.000 1.181 89 A CA 1.681 53.771 52.037 0.089 0.000 0.623 89 A CB -0.643 18.361 19.000 0.008 0.000 0.818 89 A HN 0.296 nan 8.150 nan 0.000 0.443 90 A N -1.559 121.294 122.820 0.054 0.000 1.877 90 A HA -0.121 4.211 4.320 0.019 0.000 0.216 90 A C 2.166 179.962 177.584 0.353 0.000 1.186 90 A CA 1.726 53.882 52.037 0.198 0.000 0.620 90 A CB -0.826 18.169 19.000 -0.007 0.000 0.822 90 A HN 0.647 nan 8.150 nan 0.000 0.443 91 Y N 0.402 120.807 120.300 0.176 0.000 2.145 91 Y HA -0.170 4.391 4.550 0.018 0.000 0.286 91 Y C 2.375 178.384 175.900 0.181 0.000 1.145 91 Y CA 1.950 60.161 58.100 0.187 0.000 1.148 91 Y CB -0.397 38.163 38.460 0.166 0.000 0.981 91 Y HN 0.515 nan 8.280 nan 0.000 0.507 92 E N -1.396 118.918 120.200 0.190 0.000 2.085 92 E HA -0.326 4.036 4.350 0.019 0.000 0.194 92 E C 2.046 178.724 176.600 0.130 0.000 0.994 92 E CA 1.469 57.926 56.400 0.096 0.000 0.801 92 E CB -0.313 29.469 29.700 0.137 0.000 0.743 92 E HN 0.639 nan 8.360 nan 0.000 0.453 93 H N 0.399 119.549 119.070 0.133 0.000 2.389 93 H HA -0.062 4.505 4.556 0.019 0.000 0.299 93 H C 1.945 177.424 175.328 0.250 0.000 1.081 93 H CA 1.654 57.815 56.048 0.189 0.000 1.345 93 H CB 0.240 30.086 29.762 0.139 0.000 1.393 93 H HN 0.079 nan 8.280 nan 0.000 0.520 94 E N 0.774 121.100 120.200 0.210 0.000 2.077 94 E HA -0.152 4.210 4.350 0.019 0.000 0.193 94 E C 2.150 178.725 176.600 -0.041 0.000 0.989 94 E CA 1.012 57.484 56.400 0.121 0.000 0.800 94 E CB -0.083 29.725 29.700 0.179 0.000 0.746 94 E HN 0.496 nan 8.360 nan 0.000 0.452 95 K N -0.106 120.233 120.400 -0.102 0.000 2.057 95 K HA -0.126 4.205 4.320 0.019 0.000 0.207 95 K C 2.031 178.587 176.600 -0.074 0.000 1.049 95 K CA 1.101 57.312 56.287 -0.126 0.000 0.931 95 K CB -0.337 32.063 32.500 -0.167 0.000 0.714 95 K HN 0.049 nan 8.250 nan 0.000 0.440 96 F N 1.566 121.408 119.950 -0.181 0.000 2.095 96 F HA -0.254 4.285 4.527 0.021 0.000 0.298 96 F C 1.741 177.396 175.800 -0.242 0.000 1.104 96 F CA 1.285 59.169 58.000 -0.195 0.000 1.232 96 F CB -0.074 38.804 39.000 -0.203 0.000 0.987 96 F HN -0.093 nan 8.300 nan 0.000 0.475 97 I N 0.191 120.547 120.570 -0.357 0.000 2.142 97 I HA -0.271 3.911 4.170 0.019 0.000 0.240 97 I C 2.587 178.456 176.117 -0.413 0.000 1.078 97 I CA 1.561 62.621 61.300 -0.399 0.000 1.343 97 I CB -1.679 36.243 38.000 -0.130 0.000 1.046 97 I HN 0.147 nan 8.210 nan 0.000 0.405 98 S N 0.476 115.955 115.700 -0.368 0.000 2.380 98 S HA -0.280 4.201 4.470 0.019 0.000 0.229 98 S C 2.037 176.043 174.600 -0.991 0.000 1.043 98 S CA 1.681 59.505 58.200 -0.627 0.000 1.038 98 S CB -0.306 62.604 63.200 -0.483 0.000 0.872 98 S HN 0.395 nan 8.310 nan 0.000 0.456 99 K N 0.886 120.925 120.400 -0.600 0.000 2.057 99 K HA -0.052 4.279 4.320 0.019 0.000 0.207 99 K C 2.374 178.755 176.600 -0.365 0.000 1.049 99 K CA 1.318 57.379 56.287 -0.377 0.000 0.931 99 K CB -0.284 32.106 32.500 -0.184 0.000 0.714 99 K HN 0.207 nan 8.250 nan 0.000 0.440 100 S N 1.027 116.428 115.700 -0.498 0.000 2.380 100 S HA -0.166 4.315 4.470 0.019 0.000 0.229 100 S C 1.840 176.283 174.600 -0.261 0.000 1.043 100 S CA 1.325 59.277 58.200 -0.414 0.000 1.038 100 S CB -0.160 62.724 63.200 -0.527 0.000 0.872 100 S HN 0.258 nan 8.310 nan 0.000 0.456 101 I N 0.305 120.699 120.570 -0.294 0.000 2.233 101 I HA -0.083 4.098 4.170 0.019 0.000 0.243 101 I C 2.045 178.148 176.117 -0.024 0.000 1.093 101 I CA 1.196 62.402 61.300 -0.157 0.000 1.380 101 I CB -1.613 36.289 38.000 -0.163 0.000 1.067 101 I HN 0.280 nan 8.210 nan 0.000 0.413 102 Y N 1.749 122.017 120.300 -0.054 0.000 2.102 102 Y HA -0.256 4.305 4.550 0.019 0.000 0.280 102 Y C 2.664 178.538 175.900 -0.044 0.000 1.178 102 Y CA 1.084 59.157 58.100 -0.044 0.000 1.146 102 Y CB -1.433 36.999 38.460 -0.048 0.000 0.968 102 Y HN 0.326 nan 8.280 nan 0.000 0.504 103 E N -0.169 120.077 120.200 0.076 0.000 2.085 103 E HA -0.195 4.166 4.350 0.019 0.000 0.194 103 E C 2.331 178.941 176.600 0.016 0.000 0.994 103 E CA 1.150 57.564 56.400 0.023 0.000 0.801 103 E CB -0.442 29.241 29.700 -0.028 0.000 0.743 103 E HN 0.382 nan 8.360 nan 0.000 0.453 104 L N 0.298 121.526 121.223 0.007 0.000 2.093 104 L HA -0.171 4.180 4.340 0.019 0.000 0.208 104 L C 2.464 179.363 176.870 0.048 0.000 1.085 104 L CA 0.866 55.723 54.840 0.029 0.000 0.755 104 L CB -0.299 41.787 42.059 0.045 0.000 0.904 104 L HN 0.154 nan 8.230 nan 0.000 0.435 105 A N -0.127 122.730 122.820 0.061 0.000 1.865 105 A HA -0.269 4.062 4.320 0.019 0.000 0.217 105 A C 2.463 180.066 177.584 0.032 0.000 1.191 105 A CA 2.011 54.083 52.037 0.058 0.000 0.623 105 A CB -0.904 18.148 19.000 0.087 0.000 0.826 105 A HN 0.459 nan 8.150 nan 0.000 0.444 106 A N -0.759 122.080 122.820 0.032 0.000 1.902 106 A HA -0.041 4.291 4.320 0.019 0.000 0.217 106 A C 2.162 179.745 177.584 -0.001 0.000 1.181 106 A CA 1.756 53.798 52.037 0.010 0.000 0.623 106 A CB -0.672 18.336 19.000 0.012 0.000 0.818 106 A HN 0.707 nan 8.150 nan 0.000 0.443 107 L N -0.146 121.081 121.223 0.006 0.000 2.012 107 L HA -0.144 4.207 4.340 0.019 0.000 0.210 107 L C 2.712 179.577 176.870 -0.008 0.000 1.073 107 L CA 2.338 57.178 54.840 0.000 0.000 0.748 107 L CB -0.683 41.380 42.059 0.007 0.000 0.891 107 L HN 0.353 nan 8.230 nan 0.000 0.431 108 A N -0.970 121.850 122.820 0.001 0.000 1.933 108 A HA -0.233 4.098 4.320 0.019 0.000 0.218 108 A C 2.145 179.682 177.584 -0.077 0.000 1.175 108 A CA 1.881 53.907 52.037 -0.018 0.000 0.628 108 A CB -0.619 18.390 19.000 0.014 0.000 0.814 108 A HN 0.643 nan 8.150 nan 0.000 0.444 109 E N -0.348 119.814 120.200 -0.064 0.000 2.072 109 E HA -0.214 4.147 4.350 0.019 0.000 0.191 109 E C 2.112 178.651 176.600 -0.102 0.000 0.985 109 E CA 1.254 57.594 56.400 -0.099 0.000 0.801 109 E CB -0.224 29.443 29.700 -0.056 0.000 0.750 109 E HN 0.931 nan 8.360 nan 0.000 0.452 110 E N 1.465 121.629 120.200 -0.061 0.000 2.150 110 E HA -0.206 4.156 4.350 0.019 0.000 0.193 110 E C 1.204 177.770 176.600 -0.056 0.000 0.985 110 E CA 1.032 57.403 56.400 -0.049 0.000 0.814 110 E CB -0.081 29.602 29.700 -0.028 0.000 0.752 110 E HN 0.275 nan 8.360 nan 0.000 0.466 111 E N 0.613 120.776 120.200 -0.061 0.000 2.476 111 E HA 0.011 4.372 4.350 0.019 0.000 0.191 111 E C -0.366 176.178 176.600 -0.093 0.000 1.064 111 E CA -0.006 56.361 56.400 -0.055 0.000 0.866 111 E CB 0.104 29.784 29.700 -0.033 0.000 0.952 111 E HN 0.116 nan 8.360 nan 0.000 0.492 112 K N 1.125 121.419 120.400 -0.176 0.000 3.069 112 K HA -0.177 4.155 4.320 0.019 0.000 0.267 112 K C -0.478 175.899 176.600 -0.371 0.000 1.082 112 K CA 0.774 56.850 56.287 -0.352 0.000 0.782 112 K CB -1.333 31.062 32.500 -0.175 0.000 1.230 112 K HN 0.098 nan 8.250 nan 0.000 0.488 113 D N 0.017 120.280 120.400 -0.227 0.000 2.508 113 D HA 0.096 4.747 4.640 0.019 0.000 0.224 113 D C 0.616 176.871 176.300 -0.076 0.000 1.171 113 D CA -0.167 53.784 54.000 -0.081 0.000 1.006 113 D CB -0.055 40.745 40.800 0.000 0.000 1.073 113 D HN 0.237 nan 8.370 nan 0.000 0.513 114 Y N 1.008 121.346 120.300 0.063 0.000 2.181 114 Y HA -0.212 4.349 4.550 0.019 0.000 0.288 114 Y C 2.663 178.614 175.900 0.085 0.000 1.146 114 Y CA 0.944 59.082 58.100 0.063 0.000 1.164 114 Y CB -0.209 38.281 38.460 0.050 0.000 0.982 114 Y HN 0.276 nan 8.280 nan 0.000 0.515 115 S N -0.544 115.314 115.700 0.264 0.000 2.353 115 S HA -0.215 4.267 4.470 0.019 0.000 0.222 115 S C 2.062 176.797 174.600 0.224 0.000 1.035 115 S CA 1.980 60.327 58.200 0.246 0.000 1.025 115 S CB -0.756 62.600 63.200 0.260 0.000 0.902 115 S HN 0.491 nan 8.310 nan 0.000 0.440 116 T N 1.620 116.307 114.554 0.223 0.000 2.821 116 T HA -0.051 4.310 4.350 0.019 0.000 0.267 116 T C 1.915 176.683 174.700 0.112 0.000 1.046 116 T CA 1.327 63.511 62.100 0.140 0.000 1.139 116 T CB -0.217 68.775 68.868 0.206 0.000 0.871 116 T HN 0.184 nan 8.240 nan 0.000 0.454 117 R N 1.964 122.522 120.500 0.096 0.000 2.096 117 R HA 0.110 4.461 4.340 0.019 0.000 0.235 117 R C 2.304 178.648 176.300 0.074 0.000 1.127 117 R CA 1.722 57.863 56.100 0.068 0.000 0.968 117 R CB -1.000 29.321 30.300 0.035 0.000 0.861 117 R HN 0.343 nan 8.270 nan 0.000 0.440 118 A N -0.153 122.731 122.820 0.107 0.000 1.873 118 A HA -0.098 4.233 4.320 0.019 0.000 0.215 118 A C 2.121 179.742 177.584 0.062 0.000 1.186 118 A CA 1.240 53.334 52.037 0.095 0.000 0.616 118 A CB -0.950 18.123 19.000 0.123 0.000 0.823 118 A HN 0.512 nan 8.150 nan 0.000 0.442 119 F N 0.666 120.538 119.950 -0.130 0.000 2.225 119 F HA -0.194 4.344 4.527 0.019 0.000 0.302 119 F C 1.520 177.278 175.800 -0.070 0.000 1.068 119 F CA 1.810 59.661 58.000 -0.247 0.000 1.327 119 F CB -0.216 38.276 39.000 -0.846 0.000 1.043 119 F HN 0.139 nan 8.300 nan 0.000 0.506 120 L N -0.276 120.781 121.223 -0.276 0.000 2.375 120 L HA -0.016 4.336 4.340 0.019 0.000 0.215 120 L C 2.235 179.088 176.870 -0.027 0.000 1.108 120 L CA 0.714 55.414 54.840 -0.233 0.000 0.830 120 L CB -0.647 41.374 42.059 -0.064 0.000 0.959 120 L HN 0.045 nan 8.230 nan 0.000 0.457 121 E N 0.202 120.390 120.200 -0.020 0.000 2.147 121 E HA -0.313 4.048 4.350 0.019 0.000 0.199 121 E C 1.903 178.491 176.600 -0.020 0.000 1.005 121 E CA 1.860 58.261 56.400 0.003 0.000 0.810 121 E CB -0.270 29.439 29.700 0.015 0.000 0.736 121 E HN 0.473 nan 8.360 nan 0.000 0.460 122 W N -0.626 120.530 121.300 -0.240 0.000 2.381 122 W HA -0.145 4.526 4.660 0.019 0.000 0.301 122 W C 1.615 177.866 176.519 -0.447 0.000 1.205 122 W CA 1.636 58.763 57.345 -0.364 0.000 1.285 122 W CB -0.406 28.743 29.460 -0.518 0.000 1.133 122 W HN 0.086 nan 8.180 nan 0.000 0.521 123 F N 0.117 120.044 119.950 -0.038 0.000 2.234 123 F HA -0.147 4.391 4.527 0.018 0.000 0.299 123 F C 2.187 177.865 175.800 -0.204 0.000 1.087 123 F CA 1.345 59.264 58.000 -0.135 0.000 1.340 123 F CB -0.813 38.132 39.000 -0.091 0.000 1.031 123 F HN -0.167 nan 8.300 nan 0.000 0.500 124 I N 0.007 120.583 120.570 0.009 0.000 2.142 124 I HA -0.316 3.865 4.170 0.019 0.000 0.240 124 I C 2.150 178.215 176.117 -0.087 0.000 1.078 124 I CA 1.214 62.526 61.300 0.020 0.000 1.343 124 I CB -0.504 37.542 38.000 0.077 0.000 1.046 124 I HN 0.124 nan 8.210 nan 0.000 0.405 125 N N 0.593 119.173 118.700 -0.199 0.000 2.120 125 N HA -0.230 4.521 4.740 0.019 0.000 0.188 125 N C 1.807 177.109 175.510 -0.347 0.000 1.024 125 N CA 1.319 54.215 53.050 -0.256 0.000 0.852 125 N CB -0.360 37.944 38.487 -0.304 0.000 1.003 125 N HN 0.338 nan 8.380 nan 0.000 0.424 126 E N 1.300 121.149 120.200 -0.586 0.000 2.118 126 E HA -0.149 4.212 4.350 0.019 0.000 0.195 126 E C 1.694 178.130 176.600 -0.274 0.000 0.992 126 E CA 1.271 57.297 56.400 -0.623 0.000 0.804 126 E CB -0.096 28.946 29.700 -1.097 0.000 0.741 126 E HN 0.209 nan 8.360 nan 0.000 0.458 127 Q N -0.176 119.514 119.800 -0.183 0.000 2.167 127 Q HA -0.048 4.303 4.340 0.019 0.000 0.202 127 Q C 2.339 178.329 176.000 -0.017 0.000 0.970 127 Q CA 1.136 56.901 55.803 -0.062 0.000 0.855 127 Q CB -0.222 28.481 28.738 -0.058 0.000 0.911 127 Q HN 0.292 nan 8.270 nan 0.000 0.438 128 V N 1.369 121.263 119.914 -0.034 0.000 2.332 128 V HA -0.270 3.861 4.120 0.019 0.000 0.248 128 V C 2.116 178.215 176.094 0.007 0.000 1.055 128 V CA 1.950 64.250 62.300 0.001 0.000 1.038 128 V CB -0.450 31.362 31.823 -0.018 0.000 0.651 128 V HN 0.390 nan 8.190 nan 0.000 0.450 129 E N -0.466 119.711 120.200 -0.038 0.000 2.077 129 E HA -0.200 4.161 4.350 0.019 0.000 0.193 129 E C 2.353 178.978 176.600 0.042 0.000 0.989 129 E CA 1.276 57.665 56.400 -0.019 0.000 0.800 129 E CB -0.110 29.546 29.700 -0.074 0.000 0.746 129 E HN 0.622 nan 8.360 nan 0.000 0.452 130 E N 0.829 121.060 120.200 0.050 0.000 2.047 130 E HA -0.188 4.174 4.350 0.019 0.000 0.191 130 E C 2.013 178.726 176.600 0.188 0.000 0.987 130 E CA 0.908 57.380 56.400 0.120 0.000 0.799 130 E CB -0.123 29.656 29.700 0.132 0.000 0.752 130 E HN 0.364 nan 8.360 nan 0.000 0.449 131 E N 0.830 121.134 120.200 0.173 0.000 2.051 131 E HA -0.139 4.222 4.350 0.019 0.000 0.192 131 E C 2.098 178.870 176.600 0.286 0.000 0.991 131 E CA 0.928 57.489 56.400 0.267 0.000 0.799 131 E CB -0.105 29.713 29.700 0.196 0.000 0.748 131 E HN 0.188 nan 8.360 nan 0.000 0.449 132 A N 1.286 124.211 122.820 0.176 0.000 1.908 132 A HA -0.231 4.100 4.320 0.019 0.000 0.218 132 A C 2.322 179.976 177.584 0.116 0.000 1.181 132 A CA 2.181 54.294 52.037 0.127 0.000 0.627 132 A CB -0.634 18.410 19.000 0.074 0.000 0.818 132 A HN 0.355 nan 8.150 nan 0.000 0.445 133 S N -0.771 115.020 115.700 0.151 0.000 2.414 133 S HA -0.058 4.424 4.470 0.019 0.000 0.227 133 S C 1.735 176.458 174.600 0.204 0.000 1.022 133 S CA 1.148 59.451 58.200 0.172 0.000 0.958 133 S CB -0.725 62.617 63.200 0.235 0.000 0.797 133 S HN 0.228 nan 8.310 nan 0.000 0.493 134 V N 2.359 122.449 119.914 0.293 0.000 2.343 134 V HA -0.145 3.986 4.120 0.019 0.000 0.247 134 V C 2.778 178.938 176.094 0.110 0.000 1.051 134 V CA 2.249 64.742 62.300 0.322 0.000 1.036 134 V CB -0.820 31.268 31.823 0.443 0.000 0.654 134 V HN 0.534 nan 8.190 nan 0.000 0.451 135 K N 1.178 121.574 120.400 -0.007 0.000 2.057 135 K HA -0.214 4.117 4.320 0.019 0.000 0.207 135 K C 2.163 178.658 176.600 -0.175 0.000 1.049 135 K CA 1.944 58.068 56.287 -0.273 0.000 0.931 135 K CB -0.409 31.946 32.500 -0.241 0.000 0.714 135 K HN 0.435 nan 8.250 nan 0.000 0.440 136 K N 0.331 120.669 120.400 -0.103 0.000 2.032 136 K HA -0.164 4.168 4.320 0.019 0.000 0.209 136 K C 1.922 178.396 176.600 -0.210 0.000 1.048 136 K CA 2.037 58.245 56.287 -0.131 0.000 0.927 136 K CB -0.240 32.205 32.500 -0.092 0.000 0.712 136 K HN 0.228 nan 8.250 nan 0.000 0.441 137 I N 1.236 121.637 120.570 -0.282 0.000 2.353 137 I HA -0.222 3.959 4.170 0.019 0.000 0.248 137 I C 2.393 178.229 176.117 -0.468 0.000 1.119 137 I CA 0.578 61.575 61.300 -0.504 0.000 1.417 137 I CB -0.164 37.288 38.000 -0.912 0.000 1.078 137 I HN 0.253 nan 8.210 nan 0.000 0.421 138 L N 0.673 121.709 121.223 -0.311 0.000 1.989 138 L HA -0.290 4.061 4.340 0.019 0.000 0.211 138 L C 2.117 178.899 176.870 -0.146 0.000 1.071 138 L CA 1.877 56.609 54.840 -0.180 0.000 0.749 138 L CB -0.394 41.578 42.059 -0.145 0.000 0.890 138 L HN 0.262 nan 8.230 nan 0.000 0.431 139 D N -0.179 120.132 120.400 -0.148 0.000 2.144 139 D HA -0.186 4.465 4.640 0.019 0.000 0.200 139 D C 2.177 178.448 176.300 -0.048 0.000 0.978 139 D CA 1.197 55.147 54.000 -0.084 0.000 0.833 139 D CB -0.049 40.696 40.800 -0.092 0.000 0.961 139 D HN 0.364 nan 8.370 nan 0.000 0.470 140 K N 0.190 120.517 120.400 -0.122 0.000 2.209 140 K HA -0.042 4.289 4.320 0.019 0.000 0.204 140 K C 2.226 178.835 176.600 0.015 0.000 1.048 140 K CA 0.419 56.647 56.287 -0.099 0.000 0.940 140 K CB -0.002 32.377 32.500 -0.200 0.000 0.729 140 K HN 0.140 nan 8.250 nan 0.000 0.451 141 L N 0.742 121.933 121.223 -0.053 0.000 2.072 141 L HA -0.173 4.178 4.340 0.019 0.000 0.205 141 L C 2.192 179.091 176.870 0.048 0.000 1.079 141 L CA 1.273 56.111 54.840 -0.004 0.000 0.752 141 L CB -0.228 41.802 42.059 -0.049 0.000 0.906 141 L HN 0.090 nan 8.230 nan 0.000 0.436 142 K N -0.282 120.146 120.400 0.047 0.000 2.032 142 K HA -0.233 4.098 4.320 0.019 0.000 0.209 142 K C 2.026 178.680 176.600 0.091 0.000 1.048 142 K CA 1.710 58.033 56.287 0.060 0.000 0.927 142 K CB -0.381 32.149 32.500 0.049 0.000 0.712 142 K HN 0.102 nan 8.250 nan 0.000 0.441 143 F N 1.157 121.087 119.950 -0.033 0.000 2.287 143 F HA -0.192 4.347 4.527 0.019 0.000 0.301 143 F C 1.337 177.126 175.800 -0.019 0.000 1.069 143 F CA 1.102 59.085 58.000 -0.028 0.000 1.372 143 F CB 0.080 39.057 39.000 -0.039 0.000 1.056 143 F HN -0.069 nan 8.300 nan 0.000 0.523 144 A N 0.571 123.446 122.820 0.092 0.000 2.610 144 A HA 0.141 4.472 4.320 0.019 0.000 0.286 144 A C 0.699 178.277 177.584 -0.010 0.000 1.306 144 A CA -0.536 51.512 52.037 0.018 0.000 0.942 144 A CB -0.698 18.362 19.000 0.100 0.000 1.112 144 A HN 0.260 nan 8.150 nan 0.000 0.527 145 K N 1.816 122.198 120.400 -0.029 0.000 2.323 145 K HA -0.093 4.238 4.320 0.019 0.000 0.262 145 K C -0.971 175.616 176.600 -0.021 0.000 1.238 145 K CA 0.304 56.580 56.287 -0.017 0.000 1.249 145 K CB -0.491 31.992 32.500 -0.028 0.000 0.805 145 K HN 0.431 nan 8.250 nan 0.000 0.489 146 D N 2.253 122.653 120.400 -0.000 0.000 4.554 146 D HA -0.213 4.438 4.640 0.019 0.000 0.185 146 D C -0.808 175.485 176.300 -0.013 0.000 1.202 146 D CA 1.248 55.249 54.000 0.002 0.000 0.870 146 D CB -0.238 40.566 40.800 0.006 0.000 1.028 146 D HN 0.390 nan 8.370 nan 0.000 0.550 147 S N 2.000 117.697 115.700 -0.006 0.000 2.746 147 S HA 0.527 5.008 4.470 0.019 0.000 0.273 147 S C -2.005 172.610 174.600 0.024 0.000 1.172 147 S CA -1.486 56.709 58.200 -0.008 0.000 1.116 147 S CB 1.546 64.727 63.200 -0.032 0.000 1.057 147 S HN -0.118 nan 8.310 nan 0.000 0.483 148 P HA -0.108 nan 4.420 nan 0.000 0.218 148 P C 1.218 178.575 177.300 0.094 0.000 1.148 148 P CA 1.062 64.196 63.100 0.057 0.000 0.822 148 P CB 0.147 31.871 31.700 0.039 0.000 0.784 149 Q N -0.716 119.111 119.800 0.045 0.000 2.112 149 Q HA -0.175 4.177 4.340 0.019 0.000 0.206 149 Q C 2.131 178.216 176.000 0.142 0.000 0.987 149 Q CA 1.493 57.321 55.803 0.041 0.000 0.858 149 Q CB -0.886 27.845 28.738 -0.012 0.000 0.905 149 Q HN 0.288 nan 8.270 nan 0.000 0.420 150 I N -0.647 119.993 120.570 0.117 0.000 2.233 150 I HA -0.220 3.962 4.170 0.019 0.000 0.243 150 I C 1.952 178.165 176.117 0.159 0.000 1.093 150 I CA 0.334 61.719 61.300 0.142 0.000 1.380 150 I CB -0.198 37.882 38.000 0.132 0.000 1.067 150 I HN 0.211 nan 8.210 nan 0.000 0.413 151 L N 0.767 122.077 121.223 0.145 0.000 2.010 151 L HA -0.325 4.026 4.340 0.019 0.000 0.219 151 L C 2.358 179.351 176.870 0.204 0.000 1.077 151 L CA 2.125 57.057 54.840 0.154 0.000 0.773 151 L CB -0.990 41.127 42.059 0.097 0.000 0.892 151 L HN 0.248 nan 8.230 nan 0.000 0.436 152 F N -0.807 119.180 119.950 0.061 0.000 2.095 152 F HA -0.296 4.240 4.527 0.015 0.000 0.298 152 F C 2.304 178.132 175.800 0.048 0.000 1.104 152 F CA 2.080 60.113 58.000 0.055 0.000 1.232 152 F CB -0.122 38.898 39.000 0.032 0.000 0.987 152 F HN 0.095 nan 8.300 nan 0.000 0.475 153 M N -0.306 119.483 119.600 0.315 0.000 2.132 153 M HA -0.175 4.316 4.480 0.019 0.000 0.263 153 M C 2.301 178.602 176.300 0.002 0.000 1.065 153 M CA 1.391 56.791 55.300 0.167 0.000 1.122 153 M CB -0.581 32.123 32.600 0.174 0.000 1.365 153 M HN 0.281 nan 8.290 nan 0.000 0.411 154 L N 0.456 121.685 121.223 0.010 0.000 2.012 154 L HA -0.288 4.063 4.340 0.019 0.000 0.210 154 L C 2.082 178.803 176.870 -0.249 0.000 1.073 154 L CA 1.864 56.636 54.840 -0.114 0.000 0.748 154 L CB -0.443 41.593 42.059 -0.037 0.000 0.891 154 L HN 0.337 nan 8.230 nan 0.000 0.431 155 D N -0.372 119.980 120.400 -0.080 0.000 2.116 155 D HA -0.286 4.365 4.640 0.019 0.000 0.193 155 D C 2.228 178.386 176.300 -0.237 0.000 0.998 155 D CA 1.553 55.475 54.000 -0.130 0.000 0.836 155 D CB 0.029 40.861 40.800 0.053 0.000 0.951 155 D HN 0.065 nan 8.370 nan 0.000 0.449 156 K N -0.024 120.232 120.400 -0.241 0.000 2.097 156 K HA -0.183 4.148 4.320 0.019 0.000 0.206 156 K C 2.149 178.661 176.600 -0.147 0.000 1.049 156 K CA 1.183 57.351 56.287 -0.198 0.000 0.933 156 K CB -0.035 32.352 32.500 -0.189 0.000 0.717 156 K HN 0.260 nan 8.250 nan 0.000 0.442 157 E N 0.563 120.668 120.200 -0.159 0.000 2.023 157 E HA -0.201 4.160 4.350 0.019 0.000 0.196 157 E C 2.036 178.540 176.600 -0.159 0.000 1.003 157 E CA 1.346 57.658 56.400 -0.147 0.000 0.809 157 E CB -0.078 29.518 29.700 -0.173 0.000 0.755 157 E HN 0.263 nan 8.360 nan 0.000 0.449 158 L N 1.042 122.099 121.223 -0.276 0.000 2.189 158 L HA -0.203 4.149 4.340 0.019 0.000 0.214 158 L C 2.669 179.507 176.870 -0.054 0.000 1.097 158 L CA 1.284 55.983 54.840 -0.234 0.000 0.764 158 L CB -0.731 40.950 42.059 -0.630 0.000 0.900 158 L HN 0.237 nan 8.230 nan 0.000 0.436 159 S N 0.216 115.861 115.700 -0.092 0.000 2.469 159 S HA -0.147 4.334 4.470 0.019 0.000 0.238 159 S C 2.076 176.668 174.600 -0.015 0.000 0.998 159 S CA 0.788 58.965 58.200 -0.038 0.000 0.957 159 S CB -0.275 62.891 63.200 -0.057 0.000 0.764 159 S HN 0.377 nan 8.310 nan 0.000 0.514 160 A N 1.496 124.306 122.820 -0.017 0.000 2.070 160 A HA 0.051 4.382 4.320 0.019 0.000 0.220 160 A C 1.501 179.084 177.584 -0.001 0.000 1.159 160 A CA 0.778 52.809 52.037 -0.010 0.000 0.656 160 A CB -0.463 18.529 19.000 -0.013 0.000 0.800 160 A HN 0.639 nan 8.150 nan 0.000 0.453 161 R N -0.190 120.321 120.500 0.020 0.000 2.294 161 R HA 0.570 4.921 4.340 0.019 0.000 0.319 161 R C -0.899 175.381 176.300 -0.034 0.000 0.984 161 R CA 0.261 56.348 56.100 -0.022 0.000 0.861 161 R CB 0.753 31.024 30.300 -0.049 0.000 1.104 161 R HN 0.240 nan 8.270 nan 0.000 0.451 162 A N 5.733 128.521 122.820 -0.054 0.000 2.475 162 A HA 0.599 4.930 4.320 0.019 0.000 0.301 162 A C -2.621 174.930 177.584 -0.055 0.000 1.059 162 A CA -1.784 50.231 52.037 -0.036 0.000 0.710 162 A CB 1.514 20.505 19.000 -0.016 0.000 1.288 162 A HN 0.639 nan 8.150 nan 0.000 0.408 163 P HA 0.226 nan 4.420 nan 0.000 0.269 163 P C -0.095 177.180 177.300 -0.041 0.000 1.209 163 P CA 0.024 63.093 63.100 -0.050 0.000 0.776 163 P CB 0.968 32.652 31.700 -0.026 0.000 0.876 164 K N 1.021 121.392 120.400 -0.050 0.000 2.305 164 K HA 0.021 4.352 4.320 0.019 0.000 0.199 164 K C 1.778 178.358 176.600 -0.033 0.000 1.047 164 K CA 0.600 56.863 56.287 -0.040 0.000 0.976 164 K CB -0.497 31.977 32.500 -0.044 0.000 0.765 164 K HN 0.213 nan 8.250 nan 0.000 0.474 165 L N 0.870 122.070 121.223 -0.037 0.000 2.023 165 L HA -0.038 4.314 4.340 0.019 0.000 0.205 165 L C -1.082 175.774 176.870 -0.022 0.000 1.073 165 L CA 1.463 56.282 54.840 -0.035 0.000 0.745 165 L CB -1.036 40.993 42.059 -0.049 0.000 0.900 165 L HN 0.061 nan 8.230 nan 0.000 0.435 166 P HA -0.217 nan 4.420 nan 0.000 0.225 166 P C 0.795 178.093 177.300 -0.004 0.000 1.154 166 P CA 1.711 64.810 63.100 -0.002 0.000 0.933 166 P CB -0.611 31.092 31.700 0.006 0.000 0.790 167 G N 0.000 108.796 108.800 -0.007 0.000 5.446 167 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 167 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 167 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925