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 1qgh_1_H DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.126 176.094 0.053 0.000 1.182 7 V CA 0.000 62.339 62.300 0.064 0.000 1.235 7 V CB 0.000 31.901 31.823 0.130 0.000 1.184 8 D N -1.196 119.250 120.400 0.076 0.000 2.745 8 D HA 0.233 4.873 4.640 0.001 0.000 0.221 8 D C 0.293 176.643 176.300 0.083 0.000 1.237 8 D CA 0.530 54.560 54.000 0.050 0.000 0.781 8 D CB 1.442 42.263 40.800 0.035 0.000 1.575 8 D HN 0.383 nan 8.370 nan 0.000 0.482 9 T N 1.806 116.388 114.554 0.048 0.000 2.620 9 T HA -0.216 4.134 4.350 0.001 0.000 0.267 9 T C 1.634 176.406 174.700 0.120 0.000 1.044 9 T CA 1.968 64.110 62.100 0.070 0.000 1.161 9 T CB -0.140 68.735 68.868 0.012 0.000 0.862 9 T HN 0.445 nan 8.240 nan 0.000 0.438 10 K N 0.528 120.965 120.400 0.063 0.000 2.020 10 K HA -0.165 4.156 4.320 0.001 0.000 0.212 10 K C 2.504 179.128 176.600 0.040 0.000 1.050 10 K CA 1.610 57.917 56.287 0.033 0.000 0.929 10 K CB -0.229 32.273 32.500 0.004 0.000 0.714 10 K HN 0.263 nan 8.250 nan 0.000 0.443 11 E N 0.259 120.499 120.200 0.068 0.000 2.077 11 E HA -0.156 4.194 4.350 0.001 0.000 0.193 11 E C 1.619 178.302 176.600 0.139 0.000 0.989 11 E CA 0.947 57.397 56.400 0.084 0.000 0.800 11 E CB -0.247 29.509 29.700 0.093 0.000 0.746 11 E HN 0.260 nan 8.360 nan 0.000 0.452 12 F N 0.257 120.235 119.950 0.046 0.000 2.102 12 F HA -0.194 4.333 4.527 0.001 0.000 0.298 12 F C 1.699 177.557 175.800 0.096 0.000 1.105 12 F CA 0.940 58.988 58.000 0.080 0.000 1.239 12 F CB -0.186 38.835 39.000 0.035 0.000 0.991 12 F HN 0.017 nan 8.300 nan 0.000 0.474 13 L N 1.029 122.349 121.223 0.162 0.000 2.012 13 L HA -0.267 4.073 4.340 0.001 0.000 0.210 13 L C 2.238 179.062 176.870 -0.077 0.000 1.073 13 L CA 1.720 56.573 54.840 0.023 0.000 0.748 13 L CB -1.766 40.340 42.059 0.079 0.000 0.891 13 L HN 0.224 nan 8.230 nan 0.000 0.431 14 N N -1.448 117.207 118.700 -0.074 0.000 2.289 14 N HA -0.223 4.517 4.740 0.001 0.000 0.184 14 N C 1.992 177.570 175.510 0.112 0.000 1.016 14 N CA 0.942 53.898 53.050 -0.157 0.000 0.872 14 N CB -0.185 37.999 38.487 -0.506 0.000 0.973 14 N HN 0.505 nan 8.380 nan 0.000 0.433 15 H N -0.144 118.935 119.070 0.015 0.000 2.389 15 H HA -0.030 4.526 4.556 0.001 0.000 0.299 15 H C 1.040 176.336 175.328 -0.052 0.000 1.081 15 H CA 1.109 57.189 56.048 0.052 0.000 1.345 15 H CB 0.526 30.240 29.762 -0.079 0.000 1.393 15 H HN 0.245 nan 8.280 nan 0.000 0.520 16 Q N 0.381 120.015 119.800 -0.277 0.000 2.172 16 Q HA -0.057 4.283 4.340 0.001 0.000 0.200 16 Q C 2.722 178.641 176.000 -0.134 0.000 0.964 16 Q CA 0.629 56.289 55.803 -0.239 0.000 0.855 16 Q CB -0.408 28.199 28.738 -0.218 0.000 0.918 16 Q HN 0.344 nan 8.270 nan 0.000 0.444 17 V N 1.710 121.580 119.914 -0.072 0.000 2.282 17 V HA -0.317 3.803 4.120 0.001 0.000 0.249 17 V C 2.418 178.391 176.094 -0.201 0.000 1.057 17 V CA 1.966 64.221 62.300 -0.077 0.000 1.032 17 V CB -1.188 30.661 31.823 0.042 0.000 0.645 17 V HN 0.346 nan 8.190 nan 0.000 0.447 18 A N 0.399 123.211 122.820 -0.013 0.000 1.841 18 A HA -0.283 4.037 4.320 0.001 0.000 0.216 18 A C 2.082 179.532 177.584 -0.223 0.000 1.199 18 A CA 2.293 54.296 52.037 -0.056 0.000 0.621 18 A CB -0.907 18.137 19.000 0.074 0.000 0.835 18 A HN 0.573 nan 8.150 nan 0.000 0.445 19 N N -0.169 118.370 118.700 -0.270 0.000 2.060 19 N HA -0.153 4.588 4.740 0.001 0.000 0.195 19 N C 1.475 176.895 175.510 -0.150 0.000 1.028 19 N CA 1.412 54.323 53.050 -0.231 0.000 0.861 19 N CB -0.552 37.774 38.487 -0.268 0.000 1.029 19 N HN 0.293 nan 8.380 nan 0.000 0.428 20 L N 1.768 122.905 121.223 -0.143 0.000 2.046 20 L HA -0.055 4.286 4.340 0.001 0.000 0.208 20 L C 1.872 178.632 176.870 -0.182 0.000 1.077 20 L CA 1.338 56.131 54.840 -0.079 0.000 0.747 20 L CB -1.242 40.781 42.059 -0.060 0.000 0.896 20 L HN 0.255 nan 8.230 nan 0.000 0.432 21 N N -0.585 117.899 118.700 -0.360 0.000 2.166 21 N HA -0.139 4.601 4.740 0.001 0.000 0.186 21 N C 1.848 177.242 175.510 -0.194 0.000 1.019 21 N CA 1.392 54.192 53.050 -0.417 0.000 0.856 21 N CB 0.096 37.989 38.487 -0.990 0.000 0.993 21 N HN 0.191 nan 8.380 nan 0.000 0.426 22 V N 1.094 120.934 119.914 -0.124 0.000 2.307 22 V HA -0.181 3.939 4.120 0.001 0.000 0.245 22 V C 2.066 178.162 176.094 0.004 0.000 1.045 22 V CA 1.159 63.443 62.300 -0.027 0.000 1.024 22 V CB -0.661 31.152 31.823 -0.016 0.000 0.651 22 V HN 0.159 nan 8.190 nan 0.000 0.449 23 F N 1.226 121.046 119.950 -0.217 0.000 2.134 23 F HA -0.181 4.347 4.527 0.002 0.000 0.299 23 F C 2.548 178.171 175.800 -0.294 0.000 1.097 23 F CA 2.165 60.002 58.000 -0.273 0.000 1.264 23 F CB -0.917 37.872 39.000 -0.352 0.000 1.001 23 F HN 0.108 nan 8.300 nan 0.000 0.479 24 T N -0.331 114.015 114.554 -0.347 0.000 2.746 24 T HA -0.118 4.233 4.350 0.001 0.000 0.267 24 T C 2.198 176.695 174.700 -0.338 0.000 1.039 24 T CA 1.598 63.370 62.100 -0.547 0.000 1.142 24 T CB -0.463 68.058 68.868 -0.578 0.000 0.866 24 T HN 0.083 nan 8.240 nan 0.000 0.444 25 V N 1.427 121.252 119.914 -0.148 0.000 2.515 25 V HA -0.085 4.035 4.120 0.001 0.000 0.250 25 V C 2.454 178.507 176.094 -0.069 0.000 1.058 25 V CA 1.677 63.962 62.300 -0.025 0.000 1.064 25 V CB -0.509 31.350 31.823 0.061 0.000 0.675 25 V HN 0.476 nan 8.190 nan 0.000 0.461 26 K N 0.232 120.576 120.400 -0.092 0.000 2.097 26 K HA -0.152 4.168 4.320 0.001 0.000 0.206 26 K C 2.084 178.582 176.600 -0.170 0.000 1.049 26 K CA 1.588 57.834 56.287 -0.067 0.000 0.933 26 K CB -0.205 32.303 32.500 0.013 0.000 0.717 26 K HN 0.426 nan 8.250 nan 0.000 0.442 27 I N 0.601 120.961 120.570 -0.349 0.000 2.226 27 I HA -0.293 3.877 4.170 0.001 0.000 0.245 27 I C 2.312 178.239 176.117 -0.317 0.000 1.100 27 I CA 1.085 62.135 61.300 -0.416 0.000 1.374 27 I CB -0.403 37.232 38.000 -0.608 0.000 1.057 27 I HN 0.289 nan 8.210 nan 0.000 0.413 28 H N 0.424 119.231 119.070 -0.438 0.000 2.353 28 H HA -0.224 4.333 4.556 0.000 0.000 0.300 28 H C 2.134 176.935 175.328 -0.879 0.000 1.090 28 H CA 1.716 57.225 56.048 -0.897 0.000 1.327 28 H CB -0.378 28.629 29.762 -1.259 0.000 1.383 28 H HN 0.442 nan 8.280 nan 0.000 0.508 29 Q N 0.459 120.108 119.800 -0.251 0.000 2.030 29 Q HA -0.134 4.206 4.340 0.001 0.000 0.204 29 Q C 2.325 178.383 176.000 0.097 0.000 0.986 29 Q CA 1.863 57.713 55.803 0.079 0.000 0.843 29 Q CB -0.189 28.651 28.738 0.170 0.000 0.904 29 Q HN 0.428 nan 8.270 nan 0.000 0.420 30 I N 0.107 120.677 120.570 0.001 0.000 2.226 30 I HA -0.289 3.882 4.170 0.001 0.000 0.245 30 I C 2.471 178.599 176.117 0.019 0.000 1.100 30 I CA 1.538 62.847 61.300 0.016 0.000 1.374 30 I CB -0.441 37.528 38.000 -0.053 0.000 1.057 30 I HN 0.423 nan 8.210 nan 0.000 0.413 31 H N 0.070 119.034 119.070 -0.177 0.000 2.387 31 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 31 H C 1.840 177.200 175.328 0.054 0.000 1.099 31 H CA 1.942 57.880 56.048 -0.185 0.000 1.315 31 H CB -0.019 29.505 29.762 -0.397 0.000 1.380 31 H HN 0.283 nan 8.280 nan 0.000 0.513 32 W N -0.656 120.559 121.300 -0.142 0.000 2.481 32 W HA 0.021 4.681 4.660 -0.000 0.000 0.293 32 W C 1.385 177.658 176.519 -0.410 0.000 1.201 32 W CA 0.544 57.679 57.345 -0.350 0.000 1.328 32 W CB -0.975 28.185 29.460 -0.501 0.000 1.112 32 W HN 0.265 nan 8.180 nan 0.000 0.546 33 Y N 0.310 120.615 120.300 0.008 0.000 2.500 33 Y HA 0.100 4.651 4.550 0.002 0.000 0.270 33 Y C 1.588 177.430 175.900 -0.096 0.000 1.134 33 Y CA -0.071 57.892 58.100 -0.229 0.000 1.293 33 Y CB -0.737 37.194 38.460 -0.883 0.000 1.063 33 Y HN -0.229 nan 8.280 nan 0.000 0.534 34 M N 0.564 120.254 119.600 0.150 0.000 2.252 34 M HA 0.288 4.769 4.480 0.001 0.000 0.321 34 M C -0.442 176.009 176.300 0.251 0.000 1.070 34 M CA 0.872 56.288 55.300 0.193 0.000 1.143 34 M CB 0.702 33.395 32.600 0.154 0.000 1.498 34 M HN 0.002 nan 8.290 nan 0.000 0.445 35 R N 0.820 121.448 120.500 0.212 0.000 2.680 35 R HA 0.814 5.154 4.340 0.001 0.000 0.269 35 R C -0.854 175.539 176.300 0.154 0.000 1.026 35 R CA -0.356 55.822 56.100 0.130 0.000 0.889 35 R CB 2.431 32.770 30.300 0.065 0.000 1.241 35 R HN 1.172 nan 8.270 nan 0.000 0.463 36 G N 0.033 108.902 108.800 0.115 0.000 2.357 36 G HA2 -0.103 3.858 3.960 0.001 0.000 0.643 36 G HA3 -0.103 3.858 3.960 0.001 0.000 0.643 36 G C 0.068 175.087 174.900 0.199 0.000 1.358 36 G CA -0.857 44.360 45.100 0.195 0.000 0.986 36 G HN 0.769 nan 8.290 nan 0.000 0.620 37 H N 0.039 119.179 119.070 0.116 0.000 2.489 37 H HA -0.104 4.453 4.556 0.001 0.000 0.295 37 H C 2.076 177.517 175.328 0.187 0.000 1.082 37 H CA 1.758 57.890 56.048 0.139 0.000 1.295 37 H CB 0.273 30.104 29.762 0.116 0.000 1.380 37 H HN 0.451 nan 8.280 nan 0.000 0.548 38 N N 0.240 119.120 118.700 0.298 0.000 2.322 38 N HA -0.012 4.728 4.740 0.001 0.000 0.194 38 N C 1.209 176.816 175.510 0.163 0.000 1.126 38 N CA -0.223 52.981 53.050 0.257 0.000 0.845 38 N CB -0.063 38.619 38.487 0.326 0.000 0.976 38 N HN 0.173 nan 8.380 nan 0.000 0.475 39 F N 1.093 121.026 119.950 -0.029 0.000 2.063 39 F HA -0.293 4.234 4.527 -0.001 0.000 0.298 39 F C 1.372 177.063 175.800 -0.181 0.000 1.109 39 F CA 1.722 59.608 58.000 -0.190 0.000 1.212 39 F CB -0.225 38.505 39.000 -0.451 0.000 0.973 39 F HN -0.044 nan 8.300 nan 0.000 0.480 40 F N 0.033 120.069 119.950 0.144 0.000 2.075 40 F HA -0.190 4.338 4.527 0.001 0.000 0.297 40 F C 2.955 178.726 175.800 -0.047 0.000 1.113 40 F CA 1.928 59.951 58.000 0.038 0.000 1.218 40 F CB -1.608 37.475 39.000 0.139 0.000 0.984 40 F HN 0.071 nan 8.300 nan 0.000 0.472 41 T N -0.214 114.439 114.554 0.166 0.000 2.708 41 T HA -0.144 4.206 4.350 0.001 0.000 0.266 41 T C 1.990 176.675 174.700 -0.025 0.000 1.037 41 T CA 1.289 63.432 62.100 0.073 0.000 1.146 41 T CB -0.343 68.577 68.868 0.087 0.000 0.865 41 T HN -0.005 nan 8.240 nan 0.000 0.435 42 L N 0.683 121.861 121.223 -0.076 0.000 2.217 42 L HA 0.125 4.466 4.340 0.001 0.000 0.211 42 L C 2.265 179.058 176.870 -0.128 0.000 1.107 42 L CA 1.651 56.422 54.840 -0.115 0.000 0.783 42 L CB -1.496 40.483 42.059 -0.133 0.000 0.919 42 L HN 0.526 nan 8.230 nan 0.000 0.442 43 H N 0.184 119.030 119.070 -0.373 0.000 2.352 43 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 43 H C 2.057 177.340 175.328 -0.074 0.000 1.097 43 H CA 2.152 57.959 56.048 -0.402 0.000 1.311 43 H CB 0.291 29.445 29.762 -1.012 0.000 1.377 43 H HN 0.431 nan 8.280 nan 0.000 0.504 44 E N -0.340 119.808 120.200 -0.086 0.000 2.107 44 E HA -0.130 4.221 4.350 0.001 0.000 0.191 44 E C 2.122 178.667 176.600 -0.092 0.000 0.982 44 E CA 0.843 57.199 56.400 -0.073 0.000 0.809 44 E CB 0.075 29.785 29.700 0.018 0.000 0.756 44 E HN 0.218 nan 8.360 nan 0.000 0.459 45 K N 0.618 120.978 120.400 -0.066 0.000 2.103 45 K HA -0.123 4.198 4.320 0.001 0.000 0.207 45 K C 1.909 178.470 176.600 -0.065 0.000 1.048 45 K CA 1.208 57.475 56.287 -0.033 0.000 0.930 45 K CB 0.035 32.538 32.500 0.006 0.000 0.716 45 K HN 0.018 nan 8.250 nan 0.000 0.444 46 M N 0.830 120.352 119.600 -0.130 0.000 2.213 46 M HA -0.131 4.350 4.480 0.001 0.000 0.263 46 M C 1.270 177.369 176.300 -0.335 0.000 1.062 46 M CA 1.445 56.608 55.300 -0.229 0.000 1.105 46 M CB -0.819 31.659 32.600 -0.203 0.000 1.385 46 M HN 0.117 nan 8.290 nan 0.000 0.417 47 D N 0.671 120.851 120.400 -0.367 0.000 2.178 47 D HA -0.121 4.520 4.640 0.001 0.000 0.202 47 D C 1.532 177.736 176.300 -0.160 0.000 0.974 47 D CA 0.970 54.753 54.000 -0.362 0.000 0.841 47 D CB -0.006 40.612 40.800 -0.303 0.000 0.953 47 D HN 0.277 nan 8.370 nan 0.000 0.478 48 D N -0.163 120.169 120.400 -0.114 0.000 2.103 48 D HA -0.092 4.548 4.640 0.001 0.000 0.199 48 D C 2.137 178.416 176.300 -0.036 0.000 0.978 48 D CA 0.300 54.271 54.000 -0.048 0.000 0.829 48 D CB -0.192 40.599 40.800 -0.015 0.000 0.981 48 D HN 0.106 nan 8.370 nan 0.000 0.464 49 L N 0.134 121.321 121.223 -0.061 0.000 2.046 49 L HA -0.168 4.173 4.340 0.001 0.000 0.208 49 L C 2.263 179.101 176.870 -0.053 0.000 1.077 49 L CA 1.325 56.145 54.840 -0.033 0.000 0.747 49 L CB -1.018 40.920 42.059 -0.203 0.000 0.896 49 L HN 0.111 nan 8.230 nan 0.000 0.432 50 Y N -0.329 119.783 120.300 -0.313 0.000 2.114 50 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 50 Y C 2.693 178.442 175.900 -0.251 0.000 1.165 50 Y CA 2.126 59.987 58.100 -0.397 0.000 1.148 50 Y CB -0.157 37.972 38.460 -0.551 0.000 0.972 50 Y HN 0.154 nan 8.280 nan 0.000 0.504 51 S N -0.326 115.361 115.700 -0.021 0.000 2.368 51 S HA -0.207 4.264 4.470 0.001 0.000 0.224 51 S C 1.906 176.420 174.600 -0.144 0.000 1.029 51 S CA 1.268 59.437 58.200 -0.052 0.000 0.988 51 S CB -0.373 62.824 63.200 -0.005 0.000 0.838 51 S HN 0.630 nan 8.310 nan 0.000 0.462 52 E N 0.526 120.641 120.200 -0.141 0.000 2.031 52 E HA -0.165 4.185 4.350 0.001 0.000 0.193 52 E C 1.528 177.891 176.600 -0.395 0.000 0.994 52 E CA 1.269 57.516 56.400 -0.254 0.000 0.800 52 E CB -0.245 29.288 29.700 -0.280 0.000 0.752 52 E HN 0.503 nan 8.360 nan 0.000 0.447 53 F N 0.418 120.204 119.950 -0.273 0.000 2.293 53 F HA 0.029 4.556 4.527 0.000 0.000 0.300 53 F C 2.295 177.888 175.800 -0.345 0.000 1.086 53 F CA 1.109 58.931 58.000 -0.296 0.000 1.375 53 F CB -0.468 38.358 39.000 -0.290 0.000 1.045 53 F HN 0.182 nan 8.300 nan 0.000 0.516 54 G N -0.540 108.084 108.800 -0.292 0.000 2.422 54 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 54 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 54 G C 1.544 176.318 174.900 -0.210 0.000 1.140 54 G CA 0.537 45.444 45.100 -0.322 0.000 0.775 54 G HN 0.343 nan 8.290 nan 0.000 0.545 55 E N -0.040 120.037 120.200 -0.206 0.000 2.112 55 E HA -0.060 4.291 4.350 0.001 0.000 0.190 55 E C 2.580 179.066 176.600 -0.190 0.000 0.979 55 E CA 0.399 56.704 56.400 -0.157 0.000 0.814 55 E CB -0.072 29.548 29.700 -0.134 0.000 0.762 55 E HN 0.458 nan 8.360 nan 0.000 0.460 56 Q N 0.166 119.759 119.800 -0.344 0.000 2.135 56 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 56 Q C 2.235 178.108 176.000 -0.211 0.000 0.981 56 Q CA 1.044 56.518 55.803 -0.549 0.000 0.856 56 Q CB -0.082 28.160 28.738 -0.826 0.000 0.902 56 Q HN 0.294 nan 8.270 nan 0.000 0.425 57 M N 0.761 120.268 119.600 -0.155 0.000 2.065 57 M HA -0.217 4.263 4.480 0.001 0.000 0.259 57 M C 1.444 177.713 176.300 -0.051 0.000 1.071 57 M CA 1.902 57.145 55.300 -0.095 0.000 1.109 57 M CB -0.530 31.983 32.600 -0.144 0.000 1.313 57 M HN 0.105 nan 8.290 nan 0.000 0.408 58 D N -0.094 120.273 120.400 -0.056 0.000 2.123 58 D HA -0.180 4.461 4.640 0.001 0.000 0.196 58 D C 1.792 178.104 176.300 0.019 0.000 0.992 58 D CA 1.582 55.573 54.000 -0.016 0.000 0.833 58 D CB 0.055 40.844 40.800 -0.018 0.000 0.954 58 D HN 0.502 nan 8.370 nan 0.000 0.455 59 E N -0.577 119.649 120.200 0.044 0.000 2.106 59 E HA -0.117 4.234 4.350 0.001 0.000 0.192 59 E C 2.292 178.969 176.600 0.129 0.000 0.984 59 E CA 0.603 57.069 56.400 0.110 0.000 0.806 59 E CB 0.132 29.967 29.700 0.225 0.000 0.750 59 E HN 0.176 nan 8.360 nan 0.000 0.458 60 V N 1.437 121.442 119.914 0.152 0.000 2.295 60 V HA -0.278 3.843 4.120 0.001 0.000 0.246 60 V C 2.351 178.478 176.094 0.055 0.000 1.049 60 V CA 1.931 64.309 62.300 0.131 0.000 1.024 60 V CB -0.662 31.240 31.823 0.132 0.000 0.648 60 V HN 0.312 nan 8.190 nan 0.000 0.447 61 A N -0.513 122.328 122.820 0.034 0.000 1.902 61 A HA -0.253 4.067 4.320 0.001 0.000 0.217 61 A C 2.134 179.729 177.584 0.018 0.000 1.181 61 A CA 1.960 54.008 52.037 0.018 0.000 0.623 61 A CB -0.466 18.549 19.000 0.024 0.000 0.818 61 A HN 0.648 nan 8.150 nan 0.000 0.443 62 E N -1.184 119.031 120.200 0.026 0.000 2.208 62 E HA -0.149 4.201 4.350 0.001 0.000 0.193 62 E C 2.205 178.814 176.600 0.016 0.000 0.988 62 E CA 0.852 57.264 56.400 0.020 0.000 0.828 62 E CB -0.051 29.663 29.700 0.022 0.000 0.763 62 E HN 0.453 nan 8.360 nan 0.000 0.478 63 R N 1.175 121.688 120.500 0.022 0.000 2.090 63 R HA -0.102 4.238 4.340 0.001 0.000 0.228 63 R C 2.079 178.380 176.300 0.003 0.000 1.110 63 R CA 0.813 56.919 56.100 0.010 0.000 0.973 63 R CB -0.644 29.662 30.300 0.010 0.000 0.869 63 R HN 0.169 nan 8.270 nan 0.000 0.440 64 L N -0.029 121.196 121.223 0.004 0.000 2.046 64 L HA -0.067 4.274 4.340 0.001 0.000 0.208 64 L C 1.811 178.673 176.870 -0.014 0.000 1.077 64 L CA 1.609 56.443 54.840 -0.009 0.000 0.747 64 L CB -0.840 41.203 42.059 -0.026 0.000 0.896 64 L HN 0.270 nan 8.230 nan 0.000 0.432 65 L N -0.024 121.193 121.223 -0.009 0.000 2.042 65 L HA -0.127 4.214 4.340 0.001 0.000 0.210 65 L C 2.591 179.458 176.870 -0.005 0.000 1.076 65 L CA 2.072 56.908 54.840 -0.007 0.000 0.749 65 L CB -1.446 40.614 42.059 0.001 0.000 0.893 65 L HN 0.383 nan 8.230 nan 0.000 0.432 66 A N -0.433 122.385 122.820 -0.003 0.000 2.015 66 A HA -0.097 4.223 4.320 0.001 0.000 0.219 66 A C 1.941 179.521 177.584 -0.007 0.000 1.163 66 A CA 1.428 53.463 52.037 -0.004 0.000 0.646 66 A CB -0.823 18.175 19.000 -0.004 0.000 0.806 66 A HN 0.586 nan 8.150 nan 0.000 0.448 67 I N -4.729 115.836 120.570 -0.009 0.000 3.810 67 I HA 0.475 4.646 4.170 0.001 0.000 0.322 67 I C 1.059 177.170 176.117 -0.010 0.000 1.288 67 I CA 0.546 61.840 61.300 -0.010 0.000 1.143 67 I CB -0.276 37.718 38.000 -0.010 0.000 1.012 67 I HN 0.298 nan 8.210 nan 0.000 0.423 68 G N 0.908 109.703 108.800 -0.010 0.000 2.141 68 G HA2 -0.183 3.778 3.960 0.001 0.000 0.231 68 G HA3 -0.183 3.778 3.960 0.001 0.000 0.231 68 G C 0.444 175.335 174.900 -0.015 0.000 0.984 68 G CA -0.241 44.853 45.100 -0.010 0.000 0.660 68 G HN 0.815 nan 8.290 nan 0.000 0.525 69 G N -0.745 108.042 108.800 -0.021 0.000 2.532 69 G HA2 0.649 4.609 3.960 0.001 0.000 0.291 69 G HA3 0.649 4.609 3.960 0.001 0.000 0.291 69 G C -0.188 174.686 174.900 -0.044 0.000 1.349 69 G CA 0.361 45.439 45.100 -0.037 0.000 1.038 69 G HN 0.990 nan 8.290 nan 0.000 0.518 70 S N 1.653 117.307 115.700 -0.076 0.000 2.776 70 S HA 0.466 4.937 4.470 0.001 0.000 0.284 70 S C -2.750 171.768 174.600 -0.137 0.000 1.160 70 S CA -0.623 57.534 58.200 -0.071 0.000 1.051 70 S CB 2.276 65.447 63.200 -0.047 0.000 1.037 70 S HN 0.542 nan 8.310 nan 0.000 0.485 71 P HA 0.314 nan 4.420 nan 0.000 0.275 71 P C -0.549 176.721 177.300 -0.050 0.000 1.228 71 P CA -0.488 62.536 63.100 -0.125 0.000 0.786 71 P CB 0.278 31.981 31.700 0.004 0.000 0.927 72 F N 0.676 120.712 119.950 0.145 0.000 2.545 72 F HA 0.146 4.673 4.527 0.000 0.000 0.348 72 F C 1.634 177.541 175.800 0.178 0.000 1.163 72 F CA 0.737 58.819 58.000 0.137 0.000 1.331 72 F CB -0.236 38.906 39.000 0.238 0.000 1.138 72 F HN 0.359 nan 8.300 nan 0.000 0.602 73 S N -1.104 114.680 115.700 0.140 0.000 2.801 73 S HA 0.365 4.835 4.470 0.001 0.000 0.236 73 S C -0.576 173.888 174.600 -0.226 0.000 0.852 73 S CA -0.064 58.161 58.200 0.042 0.000 1.089 73 S CB -0.375 62.888 63.200 0.105 0.000 1.376 73 S HN 0.852 nan 8.310 nan 0.000 0.470 74 T N -1.436 112.694 114.554 -0.708 0.000 2.885 74 T HA 0.594 4.945 4.350 0.001 0.000 0.322 74 T C 0.505 174.628 174.700 -0.962 0.000 1.387 74 T CA -0.874 60.897 62.100 -0.549 0.000 1.041 74 T CB 0.726 69.417 68.868 -0.294 0.000 1.287 74 T HN -0.049 nan 8.240 nan 0.000 0.491 75 L N 1.305 122.258 121.223 -0.449 0.000 2.079 75 L HA 0.044 4.385 4.340 0.001 0.000 0.210 75 L C 2.744 179.495 176.870 -0.198 0.000 1.081 75 L CA 1.866 56.594 54.840 -0.187 0.000 0.752 75 L CB -0.752 41.314 42.059 0.012 0.000 0.896 75 L HN 0.873 nan 8.230 nan 0.000 0.433 76 K N 0.147 120.421 120.400 -0.210 0.000 2.002 76 K HA -0.213 4.107 4.320 0.001 0.000 0.209 76 K C 2.011 178.481 176.600 -0.217 0.000 1.048 76 K CA 1.742 57.936 56.287 -0.154 0.000 0.930 76 K CB -0.086 32.342 32.500 -0.119 0.000 0.714 76 K HN 0.350 nan 8.250 nan 0.000 0.438 77 E N -0.345 119.655 120.200 -0.334 0.000 2.118 77 E HA -0.182 4.168 4.350 0.001 0.000 0.195 77 E C 1.933 178.297 176.600 -0.394 0.000 0.992 77 E CA 1.324 57.472 56.400 -0.420 0.000 0.804 77 E CB -0.160 29.294 29.700 -0.410 0.000 0.741 77 E HN 0.268 nan 8.360 nan 0.000 0.458 78 F N 0.751 120.589 119.950 -0.187 0.000 2.102 78 F HA -0.149 4.378 4.527 0.000 0.000 0.298 78 F C 2.193 177.907 175.800 -0.144 0.000 1.105 78 F CA 0.820 58.732 58.000 -0.145 0.000 1.239 78 F CB -1.022 37.952 39.000 -0.045 0.000 0.991 78 F HN 0.002 nan 8.300 nan 0.000 0.474 79 L N -0.132 121.130 121.223 0.066 0.000 2.042 79 L HA -0.236 4.104 4.340 0.001 0.000 0.210 79 L C 2.345 179.197 176.870 -0.030 0.000 1.076 79 L CA 1.589 56.441 54.840 0.020 0.000 0.749 79 L CB -0.610 41.454 42.059 0.007 0.000 0.893 79 L HN 0.218 nan 8.230 nan 0.000 0.432 80 E N -0.205 119.941 120.200 -0.090 0.000 2.150 80 E HA -0.186 4.164 4.350 0.001 0.000 0.193 80 E C 1.431 177.970 176.600 -0.102 0.000 0.985 80 E CA 1.366 57.705 56.400 -0.103 0.000 0.814 80 E CB -0.061 29.550 29.700 -0.147 0.000 0.752 80 E HN 0.588 nan 8.360 nan 0.000 0.466 81 N N 0.042 118.648 118.700 -0.157 0.000 2.322 81 N HA 0.113 4.853 4.740 0.001 0.000 0.181 81 N C -0.119 175.439 175.510 0.080 0.000 1.088 81 N CA 0.205 53.218 53.050 -0.061 0.000 0.885 81 N CB 0.591 38.943 38.487 -0.226 0.000 1.013 81 N HN 0.010 nan 8.380 nan 0.000 0.472 82 A N 0.463 123.284 122.820 0.001 0.000 2.445 82 A HA 0.283 4.604 4.320 0.001 0.000 0.242 82 A C 1.173 178.793 177.584 0.060 0.000 1.075 82 A CA -0.003 52.008 52.037 -0.044 0.000 0.777 82 A CB 0.201 19.173 19.000 -0.047 0.000 1.013 82 A HN 0.331 nan 8.150 nan 0.000 0.493 83 S N 0.841 116.583 115.700 0.070 0.000 2.503 83 S HA 0.123 4.594 4.470 0.001 0.000 0.215 83 S C 0.447 175.057 174.600 0.016 0.000 1.003 83 S CA 0.220 58.497 58.200 0.129 0.000 0.910 83 S CB -0.326 63.029 63.200 0.258 0.000 0.790 83 S HN 0.455 nan 8.310 nan 0.000 0.514 84 V N 3.452 123.336 119.914 -0.050 0.000 2.637 84 V HA 0.236 4.356 4.120 0.001 0.000 0.296 84 V C 0.170 176.241 176.094 -0.037 0.000 1.046 84 V CA -0.028 62.226 62.300 -0.077 0.000 1.066 84 V CB 0.837 32.586 31.823 -0.124 0.000 0.968 84 V HN 0.372 nan 8.190 nan 0.000 0.483 85 E N 4.161 124.342 120.200 -0.031 0.000 2.231 85 E HA 0.432 4.783 4.350 0.001 0.000 0.277 85 E C -0.230 176.371 176.600 0.002 0.000 0.999 85 E CA -0.353 56.042 56.400 -0.009 0.000 0.827 85 E CB 1.871 31.566 29.700 -0.009 0.000 1.101 85 E HN 0.892 nan 8.360 nan 0.000 0.393 86 E N 0.180 120.389 120.200 0.016 0.000 2.336 86 E HA 0.837 5.188 4.350 0.001 0.000 0.267 86 E C -1.382 175.238 176.600 0.033 0.000 0.906 86 E CA -1.339 55.080 56.400 0.032 0.000 0.781 86 E CB 2.008 31.735 29.700 0.046 0.000 1.261 86 E HN 0.322 nan 8.360 nan 0.000 0.436 87 A N 2.014 124.861 122.820 0.045 0.000 2.488 87 A HA 0.521 4.842 4.320 0.001 0.000 0.295 87 A C -2.677 174.940 177.584 0.055 0.000 1.045 87 A CA -1.387 50.672 52.037 0.036 0.000 0.703 87 A CB 0.887 19.894 19.000 0.013 0.000 1.271 87 A HN 0.608 nan 8.150 nan 0.000 0.400 88 P HA 0.001 nan 4.420 nan 0.000 0.266 88 P C -0.998 176.320 177.300 0.031 0.000 1.193 88 P CA 0.416 63.555 63.100 0.065 0.000 0.770 88 P CB 0.221 31.945 31.700 0.041 0.000 0.836 89 Y N 2.169 122.386 120.300 -0.139 0.000 2.477 89 Y HA 0.196 4.747 4.550 0.002 0.000 0.349 89 Y C 1.412 177.152 175.900 -0.266 0.000 0.977 89 Y CA 0.423 58.340 58.100 -0.305 0.000 1.214 89 Y CB 0.602 38.609 38.460 -0.755 0.000 1.124 89 Y HN 0.505 nan 8.280 nan 0.000 0.521 90 T N 1.293 115.599 114.554 -0.413 0.000 3.499 90 T HA 0.273 4.624 4.350 0.001 0.000 0.227 90 T C 0.198 174.681 174.700 -0.361 0.000 0.946 90 T CA -0.248 61.691 62.100 -0.268 0.000 1.368 90 T CB -0.079 68.690 68.868 -0.166 0.000 1.227 90 T HN 0.291 nan 8.240 nan 0.000 0.398 91 K N 3.288 123.468 120.400 -0.367 0.000 2.322 91 K HA 0.367 4.687 4.320 0.001 0.000 0.283 91 K C -2.524 173.775 176.600 -0.502 0.000 1.042 91 K CA -1.847 54.258 56.287 -0.304 0.000 0.958 91 K CB 0.706 33.093 32.500 -0.189 0.000 0.984 91 K HN 0.311 nan 8.250 nan 0.000 0.473 92 P HA 0.078 nan 4.420 nan 0.000 0.269 92 P C -0.952 176.287 177.300 -0.102 0.000 1.215 92 P CA -0.054 62.938 63.100 -0.179 0.000 0.780 92 P CB 0.657 32.397 31.700 0.067 0.000 0.898 93 K N -0.101 120.355 120.400 0.093 0.000 2.400 93 K HA 0.546 4.866 4.320 0.001 0.000 0.246 93 K C -0.019 176.680 176.600 0.165 0.000 0.995 93 K CA -0.749 55.600 56.287 0.103 0.000 0.840 93 K CB 1.284 33.854 32.500 0.116 0.000 1.293 93 K HN 0.223 nan 8.250 nan 0.000 0.445 94 T N 1.099 115.727 114.554 0.122 0.000 2.849 94 T HA 0.053 4.403 4.350 0.001 0.000 0.284 94 T C 1.092 175.884 174.700 0.155 0.000 1.004 94 T CA -0.284 61.892 62.100 0.127 0.000 1.021 94 T CB 0.622 69.546 68.868 0.094 0.000 1.013 94 T HN 0.527 nan 8.240 nan 0.000 0.527 95 M N 1.482 121.185 119.600 0.172 0.000 2.117 95 M HA -0.055 4.426 4.480 0.001 0.000 0.262 95 M C 1.502 177.940 176.300 0.229 0.000 1.065 95 M CA 1.800 57.224 55.300 0.206 0.000 1.114 95 M CB -0.519 32.233 32.600 0.254 0.000 1.361 95 M HN 0.518 nan 8.290 nan 0.000 0.408 96 D N -0.314 120.213 120.400 0.211 0.000 2.117 96 D HA -0.178 4.462 4.640 0.001 0.000 0.197 96 D C 2.045 178.432 176.300 0.144 0.000 0.987 96 D CA 1.350 55.467 54.000 0.196 0.000 0.829 96 D CB -0.324 40.545 40.800 0.115 0.000 0.961 96 D HN 0.555 nan 8.370 nan 0.000 0.460 97 Q N -0.077 119.791 119.800 0.114 0.000 2.084 97 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 97 Q C 2.489 178.541 176.000 0.087 0.000 0.978 97 Q CA 0.742 56.597 55.803 0.086 0.000 0.844 97 Q CB -0.119 28.664 28.738 0.074 0.000 0.898 97 Q HN 0.328 nan 8.270 nan 0.000 0.426 98 L N -0.148 121.140 121.223 0.109 0.000 1.994 98 L HA -0.202 4.139 4.340 0.001 0.000 0.208 98 L C 2.492 179.383 176.870 0.036 0.000 1.071 98 L CA 0.762 55.653 54.840 0.085 0.000 0.745 98 L CB -0.453 41.667 42.059 0.102 0.000 0.892 98 L HN 0.332 nan 8.230 nan 0.000 0.431 99 M N -0.313 119.328 119.600 0.069 0.000 2.149 99 M HA -0.219 4.262 4.480 0.001 0.000 0.261 99 M C 2.107 178.428 176.300 0.035 0.000 1.064 99 M CA 1.664 56.990 55.300 0.043 0.000 1.102 99 M CB -1.091 31.652 32.600 0.239 0.000 1.369 99 M HN 0.265 nan 8.290 nan 0.000 0.408 100 E N -0.173 120.071 120.200 0.073 0.000 2.106 100 E HA -0.211 4.139 4.350 0.001 0.000 0.192 100 E C 1.677 178.282 176.600 0.008 0.000 0.984 100 E CA 1.207 57.637 56.400 0.050 0.000 0.806 100 E CB -0.089 29.646 29.700 0.057 0.000 0.750 100 E HN 0.434 nan 8.360 nan 0.000 0.458 101 D N 0.708 121.110 120.400 0.002 0.000 2.144 101 D HA -0.130 4.510 4.640 0.001 0.000 0.200 101 D C 1.877 178.145 176.300 -0.054 0.000 0.978 101 D CA 0.589 54.580 54.000 -0.016 0.000 0.833 101 D CB -0.050 40.755 40.800 0.008 0.000 0.961 101 D HN 0.106 nan 8.370 nan 0.000 0.470 102 L N -0.022 121.150 121.223 -0.086 0.000 1.994 102 L HA -0.143 4.197 4.340 0.001 0.000 0.208 102 L C 2.374 179.136 176.870 -0.179 0.000 1.071 102 L CA 1.056 55.806 54.840 -0.150 0.000 0.745 102 L CB -0.408 41.447 42.059 -0.340 0.000 0.892 102 L HN -0.014 nan 8.230 nan 0.000 0.431 103 V N 0.302 120.131 119.914 -0.142 0.000 2.332 103 V HA -0.250 3.870 4.120 0.001 0.000 0.248 103 V C 2.678 178.724 176.094 -0.079 0.000 1.055 103 V CA 1.886 64.142 62.300 -0.073 0.000 1.038 103 V CB -1.194 30.645 31.823 0.027 0.000 0.651 103 V HN 0.675 nan 8.190 nan 0.000 0.450 104 G N -0.721 108.033 108.800 -0.075 0.000 2.418 104 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 104 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 104 G C 1.683 176.491 174.900 -0.153 0.000 1.158 104 G CA 1.539 46.591 45.100 -0.080 0.000 0.771 104 G HN 0.478 nan 8.290 nan 0.000 0.545 105 T N 1.276 115.693 114.554 -0.228 0.000 2.867 105 T HA 0.015 4.365 4.350 0.001 0.000 0.268 105 T C 2.419 176.791 174.700 -0.547 0.000 1.057 105 T CA 0.695 62.549 62.100 -0.410 0.000 1.136 105 T CB -0.137 68.405 68.868 -0.545 0.000 0.874 105 T HN 0.141 nan 8.240 nan 0.000 0.466 106 L N 0.634 121.586 121.223 -0.451 0.000 2.017 106 L HA -0.104 4.236 4.340 0.001 0.000 0.208 106 L C 2.730 179.468 176.870 -0.220 0.000 1.073 106 L CA 1.455 56.077 54.840 -0.364 0.000 0.745 106 L CB -0.513 41.452 42.059 -0.157 0.000 0.894 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 E N 0.103 120.219 120.200 -0.139 0.000 2.085 107 E HA -0.280 4.070 4.350 0.001 0.000 0.194 107 E C 2.218 178.762 176.600 -0.093 0.000 0.994 107 E CA 1.301 57.656 56.400 -0.076 0.000 0.801 107 E CB -0.184 29.495 29.700 -0.034 0.000 0.743 107 E HN 0.426 nan 8.360 nan 0.000 0.453 108 L N 0.791 121.931 121.223 -0.137 0.000 2.017 108 L HA -0.207 4.133 4.340 0.001 0.000 0.208 108 L C 2.202 178.998 176.870 -0.123 0.000 1.073 108 L CA 1.237 56.011 54.840 -0.109 0.000 0.745 108 L CB -0.108 41.873 42.059 -0.130 0.000 0.894 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 L N -0.298 120.772 121.223 -0.255 0.000 2.046 109 L HA -0.237 4.103 4.340 0.001 0.000 0.208 109 L C 2.876 179.555 176.870 -0.319 0.000 1.077 109 L CA 1.473 56.112 54.840 -0.335 0.000 0.747 109 L CB -0.621 41.119 42.059 -0.532 0.000 0.896 109 L HN 0.344 nan 8.230 nan 0.000 0.432 110 R N 0.348 120.727 120.500 -0.202 0.000 2.080 110 R HA -0.202 4.138 4.340 0.001 0.000 0.236 110 R C 1.911 178.237 176.300 0.044 0.000 1.137 110 R CA 2.213 58.271 56.100 -0.069 0.000 0.943 110 R CB -0.234 30.059 30.300 -0.012 0.000 0.846 110 R HN 0.341 nan 8.270 nan 0.000 0.431 111 D N 0.325 120.748 120.400 0.038 0.000 2.117 111 D HA -0.154 4.486 4.640 0.001 0.000 0.197 111 D C 1.840 178.233 176.300 0.156 0.000 0.987 111 D CA 1.346 55.395 54.000 0.080 0.000 0.829 111 D CB -0.247 40.583 40.800 0.050 0.000 0.961 111 D HN 0.465 nan 8.370 nan 0.000 0.460 112 E N -0.199 120.123 120.200 0.203 0.000 2.077 112 E HA -0.176 4.174 4.350 0.001 0.000 0.193 112 E C 2.074 179.037 176.600 0.605 0.000 0.989 112 E CA 0.639 57.266 56.400 0.379 0.000 0.800 112 E CB -0.192 29.735 29.700 0.378 0.000 0.746 112 E HN 0.336 nan 8.360 nan 0.000 0.452 113 Y N 1.391 121.880 120.300 0.314 0.000 2.274 113 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 113 Y C 2.362 178.323 175.900 0.101 0.000 1.145 113 Y CA 0.987 59.273 58.100 0.310 0.000 1.203 113 Y CB -0.414 38.201 38.460 0.257 0.000 0.984 113 Y HN -0.073 nan 8.280 nan 0.000 0.533 114 K N 0.551 121.101 120.400 0.251 0.000 2.057 114 K HA -0.167 4.154 4.320 0.001 0.000 0.207 114 K C 1.761 178.378 176.600 0.028 0.000 1.049 114 K CA 1.503 57.856 56.287 0.110 0.000 0.931 114 K CB -0.272 32.284 32.500 0.094 0.000 0.714 114 K HN 0.199 nan 8.250 nan 0.000 0.440 115 Q N -0.570 119.263 119.800 0.055 0.000 2.084 115 Q HA -0.011 4.329 4.340 0.001 0.000 0.202 115 Q C 2.229 178.091 176.000 -0.230 0.000 0.978 115 Q CA 1.825 57.619 55.803 -0.014 0.000 0.844 115 Q CB -1.015 27.777 28.738 0.091 0.000 0.898 115 Q HN 0.488 nan 8.270 nan 0.000 0.426 116 G N 0.801 109.280 108.800 -0.536 0.000 2.422 116 G HA2 -0.154 3.807 3.960 0.001 0.000 0.218 116 G HA3 -0.154 3.807 3.960 0.001 0.000 0.218 116 G C 1.590 176.131 174.900 -0.598 0.000 1.140 116 G CA 0.368 44.678 45.100 -1.316 0.000 0.775 116 G HN 0.282 nan 8.290 nan 0.000 0.545 117 I N 0.357 120.737 120.570 -0.317 0.000 2.179 117 I HA -0.118 4.052 4.170 0.001 0.000 0.242 117 I C 2.759 178.780 176.117 -0.160 0.000 1.088 117 I CA 0.962 62.150 61.300 -0.188 0.000 1.357 117 I CB -0.074 37.878 38.000 -0.080 0.000 1.051 117 I HN 0.095 nan 8.210 nan 0.000 0.409 118 E N 0.687 120.806 120.200 -0.136 0.000 2.051 118 E HA -0.234 4.117 4.350 0.001 0.000 0.192 118 E C 2.210 178.741 176.600 -0.116 0.000 0.991 118 E CA 1.205 57.544 56.400 -0.100 0.000 0.799 118 E CB -0.462 29.195 29.700 -0.072 0.000 0.748 118 E HN 0.505 nan 8.360 nan 0.000 0.449 119 L N 0.725 121.851 121.223 -0.162 0.000 2.046 119 L HA -0.165 4.176 4.340 0.001 0.000 0.208 119 L C 2.567 179.354 176.870 -0.137 0.000 1.077 119 L CA 2.023 56.777 54.840 -0.144 0.000 0.747 119 L CB -0.455 41.493 42.059 -0.186 0.000 0.896 119 L HN 0.120 nan 8.230 nan 0.000 0.432 120 T N -1.198 113.244 114.554 -0.188 0.000 2.867 120 T HA -0.229 4.121 4.350 0.001 0.000 0.268 120 T C 1.541 176.179 174.700 -0.105 0.000 1.057 120 T CA 1.774 63.785 62.100 -0.149 0.000 1.136 120 T CB -0.269 68.485 68.868 -0.190 0.000 0.874 120 T HN 0.609 nan 8.240 nan 0.000 0.466 121 D N 0.416 120.754 120.400 -0.103 0.000 2.103 121 D HA -0.033 4.608 4.640 0.001 0.000 0.199 121 D C 2.222 178.486 176.300 -0.060 0.000 0.978 121 D CA 1.248 55.203 54.000 -0.075 0.000 0.829 121 D CB -0.116 40.642 40.800 -0.070 0.000 0.981 121 D HN 0.406 nan 8.370 nan 0.000 0.464 122 K N 0.016 120.380 120.400 -0.061 0.000 2.103 122 K HA -0.115 4.205 4.320 0.001 0.000 0.207 122 K C 1.840 178.416 176.600 -0.041 0.000 1.048 122 K CA 1.197 57.457 56.287 -0.046 0.000 0.930 122 K CB -0.088 32.386 32.500 -0.043 0.000 0.716 122 K HN 0.328 nan 8.250 nan 0.000 0.444 123 E N -0.328 119.843 120.200 -0.047 0.000 2.489 123 E HA 0.027 4.377 4.350 0.001 0.000 0.193 123 E C 0.621 177.199 176.600 -0.037 0.000 1.057 123 E CA 0.189 56.566 56.400 -0.039 0.000 0.866 123 E CB 0.393 30.070 29.700 -0.039 0.000 0.916 123 E HN 0.478 nan 8.360 nan 0.000 0.500 124 G N 2.704 111.479 108.800 -0.041 0.000 2.160 124 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 124 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 124 G C -0.085 174.790 174.900 -0.041 0.000 1.008 124 G CA 0.421 45.498 45.100 -0.038 0.000 0.724 124 G HN 0.300 nan 8.290 nan 0.000 0.514 125 D N 0.702 121.072 120.400 -0.050 0.000 2.524 125 D HA 0.299 4.939 4.640 0.001 0.000 0.222 125 D C 1.367 177.630 176.300 -0.061 0.000 1.142 125 D CA -0.363 53.606 54.000 -0.051 0.000 0.973 125 D CB -0.003 40.765 40.800 -0.053 0.000 1.025 125 D HN 0.285 nan 8.370 nan 0.000 0.519 126 D N 1.974 122.343 120.400 -0.053 0.000 2.123 126 D HA -0.154 4.487 4.640 0.001 0.000 0.196 126 D C 1.986 178.246 176.300 -0.067 0.000 0.992 126 D CA 0.883 54.849 54.000 -0.057 0.000 0.833 126 D CB 0.368 41.141 40.800 -0.045 0.000 0.954 126 D HN 0.278 nan 8.370 nan 0.000 0.455 127 V N 1.508 121.386 119.914 -0.061 0.000 2.237 127 V HA -0.243 3.877 4.120 0.001 0.000 0.245 127 V C 2.654 178.691 176.094 -0.096 0.000 1.046 127 V CA 2.181 64.440 62.300 -0.069 0.000 1.007 127 V CB -0.912 30.880 31.823 -0.052 0.000 0.638 127 V HN 0.229 nan 8.190 nan 0.000 0.445 128 T N 0.152 114.651 114.554 -0.091 0.000 2.759 128 T HA -0.233 4.118 4.350 0.001 0.000 0.269 128 T C 1.876 176.483 174.700 -0.156 0.000 1.042 128 T CA 1.641 63.672 62.100 -0.115 0.000 1.140 128 T CB -0.558 68.261 68.868 -0.082 0.000 0.864 128 T HN 0.562 nan 8.240 nan 0.000 0.455 129 N N 1.126 119.746 118.700 -0.133 0.000 2.069 129 N HA -0.190 4.551 4.740 0.001 0.000 0.191 129 N C 1.383 176.805 175.510 -0.145 0.000 1.031 129 N CA 1.712 54.679 53.050 -0.138 0.000 0.852 129 N CB -0.191 38.233 38.487 -0.106 0.000 1.018 129 N HN 0.215 nan 8.380 nan 0.000 0.423 130 D N 0.374 120.695 120.400 -0.132 0.000 2.144 130 D HA -0.061 4.579 4.640 0.001 0.000 0.199 130 D C 2.165 178.341 176.300 -0.208 0.000 0.984 130 D CA 0.683 54.604 54.000 -0.132 0.000 0.834 130 D CB -0.102 40.640 40.800 -0.098 0.000 0.955 130 D HN 0.344 nan 8.370 nan 0.000 0.465 131 M N -0.391 119.038 119.600 -0.285 0.000 2.065 131 M HA -0.176 4.304 4.480 0.001 0.000 0.259 131 M C 1.739 177.584 176.300 -0.758 0.000 1.069 131 M CA 0.955 55.936 55.300 -0.533 0.000 1.110 131 M CB -0.190 32.069 32.600 -0.569 0.000 1.328 131 M HN 0.094 nan 8.290 nan 0.000 0.405 132 L N 0.324 121.241 121.223 -0.509 0.000 2.083 132 L HA -0.162 4.178 4.340 0.001 0.000 0.209 132 L C 2.217 179.023 176.870 -0.107 0.000 1.083 132 L CA 1.718 56.339 54.840 -0.365 0.000 0.752 132 L CB -0.995 40.907 42.059 -0.261 0.000 0.899 132 L HN 0.317 nan 8.230 nan 0.000 0.433 133 I N -0.983 119.518 120.570 -0.115 0.000 2.179 133 I HA -0.299 3.871 4.170 0.001 0.000 0.242 133 I C 2.570 178.701 176.117 0.023 0.000 1.088 133 I CA 1.158 62.448 61.300 -0.017 0.000 1.357 133 I CB -0.567 37.409 38.000 -0.039 0.000 1.051 133 I HN 0.206 nan 8.210 nan 0.000 0.409 134 A N 1.270 124.063 122.820 -0.045 0.000 1.877 134 A HA -0.202 4.118 4.320 0.001 0.000 0.216 134 A C 2.077 179.794 177.584 0.222 0.000 1.186 134 A CA 1.555 53.613 52.037 0.035 0.000 0.620 134 A CB -0.861 18.130 19.000 -0.015 0.000 0.822 134 A HN 0.312 nan 8.150 nan 0.000 0.443 135 F N 0.205 120.226 119.950 0.118 0.000 2.171 135 F HA -0.103 4.424 4.527 0.001 0.000 0.300 135 F C 2.174 178.104 175.800 0.217 0.000 1.090 135 F CA 1.249 59.363 58.000 0.190 0.000 1.293 135 F CB -0.924 38.326 39.000 0.417 0.000 1.013 135 F HN 0.274 nan 8.300 nan 0.000 0.486 136 K N 0.388 121.050 120.400 0.436 0.000 2.097 136 K HA -0.112 4.208 4.320 0.001 0.000 0.206 136 K C 2.267 178.973 176.600 0.177 0.000 1.049 136 K CA 1.074 57.534 56.287 0.289 0.000 0.933 136 K CB -0.210 32.440 32.500 0.250 0.000 0.717 136 K HN 0.140 nan 8.250 nan 0.000 0.442 137 A N 0.489 123.396 122.820 0.145 0.000 1.883 137 A HA -0.212 4.108 4.320 0.001 0.000 0.217 137 A C 2.174 179.803 177.584 0.075 0.000 1.186 137 A CA 2.295 54.386 52.037 0.090 0.000 0.624 137 A CB -0.988 18.052 19.000 0.066 0.000 0.822 137 A HN 0.448 nan 8.150 nan 0.000 0.444 138 S N -0.553 115.195 115.700 0.081 0.000 2.368 138 S HA -0.108 4.362 4.470 0.001 0.000 0.224 138 S C 1.923 176.530 174.600 0.012 0.000 1.029 138 S CA 1.373 59.564 58.200 -0.016 0.000 0.988 138 S CB -0.535 62.659 63.200 -0.011 0.000 0.838 138 S HN 0.470 nan 8.310 nan 0.000 0.462 139 I N 1.614 122.303 120.570 0.198 0.000 2.226 139 I HA -0.175 3.995 4.170 0.001 0.000 0.245 139 I C 2.119 178.373 176.117 0.228 0.000 1.100 139 I CA 1.435 62.921 61.300 0.310 0.000 1.374 139 I CB -0.430 37.692 38.000 0.204 0.000 1.057 139 I HN 0.271 nan 8.210 nan 0.000 0.413 140 D N 0.807 121.301 120.400 0.156 0.000 2.123 140 D HA -0.223 4.417 4.640 0.001 0.000 0.196 140 D C 2.085 178.508 176.300 0.204 0.000 0.992 140 D CA 1.211 55.302 54.000 0.153 0.000 0.833 140 D CB -0.212 40.651 40.800 0.105 0.000 0.954 140 D HN 0.292 nan 8.370 nan 0.000 0.455 141 K N -0.136 120.358 120.400 0.157 0.000 2.057 141 K HA -0.154 4.167 4.320 0.001 0.000 0.206 141 K C 2.039 178.793 176.600 0.258 0.000 1.050 141 K CA 0.965 57.397 56.287 0.241 0.000 0.935 141 K CB 0.035 32.593 32.500 0.097 0.000 0.715 141 K HN 0.193 nan 8.250 nan 0.000 0.439 142 H N 0.851 120.084 119.070 0.271 0.000 2.352 142 H HA -0.112 4.444 4.556 0.000 0.000 0.299 142 H C 2.242 177.770 175.328 0.334 0.000 1.097 142 H CA 1.591 57.824 56.048 0.309 0.000 1.311 142 H CB -0.269 29.728 29.762 0.393 0.000 1.377 142 H HN 0.237 nan 8.280 nan 0.000 0.504 143 I N -0.200 120.616 120.570 0.411 0.000 2.226 143 I HA -0.294 3.876 4.170 0.001 0.000 0.245 143 I C 2.662 178.971 176.117 0.319 0.000 1.100 143 I CA 1.341 62.831 61.300 0.317 0.000 1.374 143 I CB -0.306 37.827 38.000 0.222 0.000 1.057 143 I HN 0.301 nan 8.210 nan 0.000 0.413 144 W N 1.934 123.316 121.300 0.136 0.000 2.355 144 W HA -0.221 4.440 4.660 0.001 0.000 0.309 144 W C 2.292 178.865 176.519 0.090 0.000 1.206 144 W CA 1.433 58.834 57.345 0.094 0.000 1.284 144 W CB -0.499 28.995 29.460 0.056 0.000 1.145 144 W HN -0.010 nan 8.180 nan 0.000 0.502 145 M N -0.625 118.719 119.600 -0.428 0.000 2.086 145 M HA -0.144 4.336 4.480 0.001 0.000 0.261 145 M C 2.118 178.178 176.300 -0.399 0.000 1.067 145 M CA 1.818 56.687 55.300 -0.720 0.000 1.116 145 M CB -1.050 31.128 32.600 -0.703 0.000 1.348 145 M HN -0.069 nan 8.290 nan 0.000 0.407 146 F N 0.753 120.683 119.950 -0.034 0.000 2.234 146 F HA -0.128 4.399 4.527 0.000 0.000 0.299 146 F C 2.418 178.291 175.800 0.122 0.000 1.087 146 F CA 1.245 59.274 58.000 0.048 0.000 1.340 146 F CB -0.451 38.565 39.000 0.026 0.000 1.031 146 F HN 0.032 nan 8.300 nan 0.000 0.500 147 K N 0.010 120.537 120.400 0.212 0.000 2.057 147 K HA -0.088 4.233 4.320 0.001 0.000 0.206 147 K C 2.356 179.022 176.600 0.110 0.000 1.050 147 K CA 1.137 57.527 56.287 0.172 0.000 0.935 147 K CB -0.510 32.093 32.500 0.172 0.000 0.715 147 K HN 0.232 nan 8.250 nan 0.000 0.439 148 A N 1.181 124.015 122.820 0.024 0.000 1.933 148 A HA -0.183 4.137 4.320 0.001 0.000 0.218 148 A C 1.965 179.550 177.584 0.002 0.000 1.175 148 A CA 1.151 53.179 52.037 -0.015 0.000 0.628 148 A CB -0.693 18.217 19.000 -0.149 0.000 0.814 148 A HN 0.370 nan 8.150 nan 0.000 0.444 149 F N 0.556 120.438 119.950 -0.114 0.000 2.126 149 F HA -0.110 4.418 4.527 0.001 0.000 0.299 149 F C 1.575 177.378 175.800 0.005 0.000 1.096 149 F CA 1.635 59.594 58.000 -0.067 0.000 1.255 149 F CB -0.197 38.759 39.000 -0.074 0.000 0.997 149 F HN 0.120 nan 8.300 nan 0.000 0.479 150 L N -0.040 121.195 121.223 0.020 0.000 2.599 150 L HA 0.179 4.520 4.340 0.001 0.000 0.230 150 L C 1.764 178.591 176.870 -0.071 0.000 1.141 150 L CA 0.669 55.480 54.840 -0.048 0.000 0.877 150 L CB -0.958 41.180 42.059 0.132 0.000 1.009 150 L HN 0.484 nan 8.230 nan 0.000 0.447 151 G N -0.429 108.330 108.800 -0.067 0.000 2.159 151 G HA2 -0.226 3.734 3.960 0.001 0.000 0.256 151 G HA3 -0.226 3.734 3.960 0.001 0.000 0.256 151 G C 0.261 175.168 174.900 0.011 0.000 0.977 151 G CA 0.003 45.080 45.100 -0.039 0.000 0.652 151 G HN 0.181 nan 8.290 nan 0.000 0.531 152 K N 0.144 120.569 120.400 0.041 0.000 2.185 152 K HA 0.843 5.164 4.320 0.001 0.000 0.240 152 K C 0.605 177.262 176.600 0.095 0.000 0.983 152 K CA -0.014 56.310 56.287 0.063 0.000 0.873 152 K CB 1.517 34.059 32.500 0.070 0.000 1.118 152 K HN 0.608 nan 8.250 nan 0.000 0.441 153 A N 1.744 124.620 122.820 0.094 0.000 2.304 153 A HA 0.370 4.691 4.320 0.001 0.000 0.271 153 A C -1.611 176.057 177.584 0.141 0.000 1.091 153 A CA -1.109 50.999 52.037 0.119 0.000 0.812 153 A CB -0.118 18.933 19.000 0.085 0.000 1.056 153 A HN 0.364 nan 8.150 nan 0.000 0.489 154 P HA -0.126 nan 4.420 nan 0.000 0.214 154 P C 0.883 178.260 177.300 0.129 0.000 1.163 154 P CA 1.259 64.476 63.100 0.195 0.000 0.883 154 P CB 0.005 31.837 31.700 0.220 0.000 0.788 155 L N -1.708 119.572 121.223 0.095 0.000 2.612 155 L HA 0.151 4.492 4.340 0.001 0.000 0.230 155 L C 1.294 178.199 176.870 0.058 0.000 1.140 155 L CA -0.182 54.699 54.840 0.069 0.000 0.896 155 L CB -0.732 41.358 42.059 0.051 0.000 1.065 155 L HN 0.019 nan 8.230 nan 0.000 0.447 156 E N 0.000 120.240 120.200 0.066 0.000 2.725 156 E HA 0.000 4.350 4.350 0.001 0.000 0.291 156 E CA 0.000 56.433 56.400 0.055 0.000 0.976 156 E CB 0.000 29.736 29.700 0.060 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440