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 3e9j_1_C DATA FIRST_RESID 14 DATA SEQUENCE AWLLMAFTAL ALELTALWFQ HVMLLKPCVL CIYERVALFG VLGAALIGAI DATA SEQUENCE APKTPLRYVA MVIWLYSAFR GVQLTYEHTM LQLYPSPFAT CDFMVRFPEW DATA SEQUENCE LPLDKWVPQV FVAXXXXXXX XXXXXXXXMP QWLLGIFIAY LIVAVLVVI 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.680 177.584 0.159 0.000 1.274 14 A CA 0.000 52.121 52.037 0.140 0.000 0.836 14 A CB 0.000 19.113 19.000 0.189 0.000 0.831 15 W N 1.164 122.429 121.300 -0.057 0.000 2.320 15 W HA -0.371 4.292 4.660 0.004 0.000 0.359 15 W C 2.126 178.537 176.519 -0.181 0.000 1.556 15 W CA 3.131 60.422 57.345 -0.089 0.000 1.501 15 W CB -1.094 28.312 29.460 -0.090 0.000 1.013 15 W HN 0.397 nan 8.180 nan 0.000 0.473 16 L N -1.232 119.960 121.223 -0.052 0.000 2.072 16 L HA -0.175 4.167 4.340 0.004 0.000 0.205 16 L C 2.449 178.908 176.870 -0.685 0.000 1.079 16 L CA 0.885 55.383 54.840 -0.570 0.000 0.752 16 L CB -1.045 40.497 42.059 -0.861 0.000 0.906 16 L HN 0.051 nan 8.230 nan 0.000 0.436 17 L N -0.800 120.215 121.223 -0.347 0.000 2.127 17 L HA -0.246 4.097 4.340 0.004 0.000 0.211 17 L C 2.508 179.323 176.870 -0.092 0.000 1.089 17 L CA 1.486 56.227 54.840 -0.165 0.000 0.757 17 L CB -0.262 41.767 42.059 -0.049 0.000 0.899 17 L HN 0.357 nan 8.230 nan 0.000 0.434 18 M N -1.435 118.102 119.600 -0.105 0.000 2.357 18 M HA -0.008 4.475 4.480 0.004 0.000 0.266 18 M C 2.323 178.532 176.300 -0.151 0.000 1.095 18 M CA 1.294 56.510 55.300 -0.140 0.000 1.156 18 M CB -0.181 32.341 32.600 -0.130 0.000 1.365 18 M HN 0.199 nan 8.290 nan 0.000 0.447 19 A N -0.313 122.427 122.820 -0.134 0.000 2.066 19 A HA -0.056 4.267 4.320 0.004 0.000 0.218 19 A C 1.695 179.376 177.584 0.163 0.000 1.157 19 A CA 1.121 53.118 52.037 -0.065 0.000 0.670 19 A CB -0.613 18.338 19.000 -0.081 0.000 0.804 19 A HN 0.378 nan 8.150 nan 0.000 0.453 20 F N -0.642 119.271 119.950 -0.062 0.000 2.234 20 F HA 0.019 4.549 4.527 0.004 0.000 0.296 20 F C 2.679 178.444 175.800 -0.058 0.000 1.089 20 F CA 1.364 59.340 58.000 -0.039 0.000 1.343 20 F CB -1.204 37.792 39.000 -0.008 0.000 1.040 20 F HN 0.216 nan 8.300 nan 0.000 0.498 21 T N -0.650 113.965 114.554 0.101 0.000 3.054 21 T HA 0.219 4.572 4.350 0.004 0.000 0.259 21 T C 2.051 176.667 174.700 -0.140 0.000 1.092 21 T CA 0.869 62.954 62.100 -0.024 0.000 1.121 21 T CB -0.151 68.672 68.868 -0.075 0.000 0.912 21 T HN 0.131 nan 8.240 nan 0.000 0.489 22 A N 1.374 124.090 122.820 -0.173 0.000 1.832 22 A HA 0.136 4.459 4.320 0.004 0.000 0.214 22 A C 2.188 179.667 177.584 -0.175 0.000 1.200 22 A CA 1.114 53.002 52.037 -0.249 0.000 0.610 22 A CB -1.088 17.731 19.000 -0.302 0.000 0.842 22 A HN 0.494 nan 8.150 nan 0.000 0.444 23 L N -0.479 120.672 121.223 -0.121 0.000 2.034 23 L HA -0.316 4.027 4.340 0.004 0.000 0.217 23 L C 2.999 179.868 176.870 -0.002 0.000 1.077 23 L CA 1.492 56.291 54.840 -0.067 0.000 0.769 23 L CB -0.465 41.576 42.059 -0.029 0.000 0.890 23 L HN 0.476 nan 8.230 nan 0.000 0.435 24 A N -1.069 121.760 122.820 0.015 0.000 2.125 24 A HA -0.104 4.218 4.320 0.004 0.000 0.219 24 A C 2.095 179.718 177.584 0.065 0.000 1.156 24 A CA 1.386 53.456 52.037 0.055 0.000 0.671 24 A CB -0.337 18.689 19.000 0.042 0.000 0.794 24 A HN 0.470 nan 8.150 nan 0.000 0.459 25 L N -2.371 118.866 121.223 0.025 0.000 2.547 25 L HA 0.077 4.420 4.340 0.004 0.000 0.218 25 L C 2.225 179.155 176.870 0.100 0.000 1.048 25 L CA 0.352 55.222 54.840 0.050 0.000 0.859 25 L CB -0.342 41.707 42.059 -0.017 0.000 1.128 25 L HN 0.291 nan 8.230 nan 0.000 0.483 26 E N 0.855 121.091 120.200 0.060 0.000 2.065 26 E HA -0.267 4.086 4.350 0.004 0.000 0.201 26 E C 2.140 178.884 176.600 0.239 0.000 1.016 26 E CA 1.640 58.170 56.400 0.218 0.000 0.818 26 E CB -0.121 29.538 29.700 -0.069 0.000 0.749 26 E HN 0.389 nan 8.360 nan 0.000 0.453 27 L N -0.072 121.223 121.223 0.119 0.000 2.127 27 L HA -0.068 4.275 4.340 0.004 0.000 0.203 27 L C 2.546 179.472 176.870 0.094 0.000 1.080 27 L CA 0.878 55.763 54.840 0.074 0.000 0.768 27 L CB -0.260 41.828 42.059 0.049 0.000 0.924 27 L HN 0.101 nan 8.230 nan 0.000 0.444 28 T N 0.253 114.895 114.554 0.147 0.000 2.760 28 T HA -0.261 4.091 4.350 0.004 0.000 0.269 28 T C 1.894 176.737 174.700 0.238 0.000 1.047 28 T CA 1.427 63.650 62.100 0.204 0.000 1.139 28 T CB -0.207 68.807 68.868 0.244 0.000 0.855 28 T HN 0.461 nan 8.240 nan 0.000 0.471 29 A N 1.118 124.040 122.820 0.170 0.000 1.824 29 A HA 0.021 4.344 4.320 0.004 0.000 0.215 29 A C 2.255 179.856 177.584 0.027 0.000 1.209 29 A CA 1.273 53.391 52.037 0.135 0.000 0.614 29 A CB -1.032 18.049 19.000 0.134 0.000 0.852 29 A HN 0.426 nan 8.150 nan 0.000 0.447 30 L N -2.608 118.610 121.223 -0.008 0.000 1.944 30 L HA -0.273 4.070 4.340 0.004 0.000 0.218 30 L C 2.526 179.245 176.870 -0.251 0.000 1.075 30 L CA 2.089 56.865 54.840 -0.107 0.000 0.767 30 L CB -0.828 41.222 42.059 -0.015 0.000 0.890 30 L HN 0.680 nan 8.230 nan 0.000 0.434 31 W N -0.216 120.859 121.300 -0.376 0.000 2.238 31 W HA -0.367 4.296 4.660 0.004 0.000 0.346 31 W C 2.265 178.452 176.519 -0.554 0.000 1.418 31 W CA 1.903 58.876 57.345 -0.620 0.000 1.403 31 W CB -0.464 28.133 29.460 -1.438 0.000 1.083 31 W HN 0.089 nan 8.180 nan 0.000 0.474 32 F N -1.793 118.259 119.950 0.170 0.000 2.731 32 F HA 0.109 4.638 4.527 0.004 0.000 0.298 32 F C 2.122 177.860 175.800 -0.103 0.000 1.106 32 F CA 0.152 58.188 58.000 0.061 0.000 1.329 32 F CB -0.937 38.107 39.000 0.073 0.000 1.100 32 F HN -0.164 nan 8.300 nan 0.000 0.592 33 Q N 0.627 120.320 119.800 -0.178 0.000 2.142 33 Q HA -0.273 4.069 4.340 0.004 0.000 0.213 33 Q C 1.838 177.739 176.000 -0.165 0.000 1.004 33 Q CA 2.366 58.026 55.803 -0.239 0.000 0.883 33 Q CB -0.305 28.200 28.738 -0.389 0.000 0.939 33 Q HN 0.618 nan 8.270 nan 0.000 0.413 34 H N -2.156 116.999 119.070 0.143 0.000 2.486 34 H HA 0.078 4.637 4.556 0.004 0.000 0.287 34 H C 2.141 177.558 175.328 0.147 0.000 1.010 34 H CA 0.938 57.060 56.048 0.123 0.000 1.324 34 H CB -0.079 29.744 29.762 0.102 0.000 1.446 34 H HN 0.094 nan 8.280 nan 0.000 0.537 35 V N 1.418 121.487 119.914 0.259 0.000 2.809 35 V HA -0.142 3.980 4.120 0.004 0.000 0.256 35 V C 1.856 178.056 176.094 0.177 0.000 1.080 35 V CA 1.081 63.532 62.300 0.252 0.000 1.102 35 V CB -0.615 31.424 31.823 0.359 0.000 0.705 35 V HN 0.228 nan 8.190 nan 0.000 0.475 36 M N -0.152 119.544 119.600 0.161 0.000 2.781 36 M HA 0.224 4.706 4.480 0.004 0.000 0.208 36 M C 0.799 177.160 176.300 0.101 0.000 1.231 36 M CA 0.415 55.784 55.300 0.115 0.000 1.029 36 M CB -0.642 32.028 32.600 0.116 0.000 1.753 36 M HN 0.220 nan 8.290 nan 0.000 0.448 37 L N -1.458 119.830 121.223 0.108 0.000 4.932 37 L HA -0.350 3.993 4.340 0.004 0.000 0.053 37 L C 0.257 177.189 176.870 0.105 0.000 3.391 37 L CA 1.110 56.009 54.840 0.098 0.000 1.344 37 L CB -0.908 41.195 42.059 0.074 0.000 3.088 37 L HN 0.417 nan 8.230 nan 0.000 0.942 38 L N 0.032 121.310 121.223 0.092 0.000 2.409 38 L HA 0.249 4.591 4.340 0.004 0.000 0.262 38 L C -0.344 176.590 176.870 0.106 0.000 1.346 38 L CA -0.279 54.621 54.840 0.100 0.000 0.848 38 L CB 1.001 43.118 42.059 0.096 0.000 1.006 38 L HN 0.183 nan 8.230 nan 0.000 0.505 39 K N 2.535 122.997 120.400 0.103 0.000 2.355 39 K HA 0.267 4.589 4.320 0.004 0.000 0.270 39 K C -2.124 174.572 176.600 0.160 0.000 1.003 39 K CA -1.176 55.177 56.287 0.110 0.000 0.957 39 K CB 0.597 33.152 32.500 0.092 0.000 0.939 39 K HN 0.170 nan 8.250 nan 0.000 0.482 40 P HA 0.174 nan 4.420 nan 0.000 0.286 40 P C -0.990 176.385 177.300 0.124 0.000 1.269 40 P CA -0.561 62.778 63.100 0.399 0.000 0.787 40 P CB 0.287 32.257 31.700 0.450 0.000 0.920 41 C N 0.699 119.877 119.300 -0.203 0.000 3.046 41 C HA 0.459 4.922 4.460 0.004 0.000 0.388 41 C C 0.817 175.543 174.990 -0.441 0.000 1.041 41 C CA -0.576 58.300 59.018 -0.237 0.000 1.241 41 C CB 0.630 28.316 27.740 -0.090 0.000 1.638 41 C HN 0.351 nan 8.230 nan 0.000 0.539 42 V N 1.900 121.653 119.914 -0.268 0.000 2.911 42 V HA 0.073 4.195 4.120 0.004 0.000 0.237 42 V C 1.994 178.109 176.094 0.036 0.000 1.156 42 V CA 0.658 62.837 62.300 -0.202 0.000 1.180 42 V CB -0.409 31.343 31.823 -0.119 0.000 0.932 42 V HN 0.860 nan 8.190 nan 0.000 0.483 43 L N 0.203 121.483 121.223 0.094 0.000 2.362 43 L HA -0.104 4.239 4.340 0.004 0.000 0.219 43 L C 2.465 179.413 176.870 0.130 0.000 1.134 43 L CA 1.095 56.045 54.840 0.184 0.000 0.807 43 L CB -1.225 40.944 42.059 0.183 0.000 0.927 43 L HN 0.354 nan 8.230 nan 0.000 0.447 44 C N 0.576 119.906 119.300 0.050 0.000 2.440 44 C HA -0.202 4.261 4.460 0.004 0.000 0.282 44 C C 2.690 177.663 174.990 -0.029 0.000 1.223 44 C CA 0.862 59.881 59.018 0.003 0.000 1.744 44 C CB -1.079 26.646 27.740 -0.024 0.000 2.061 44 C HN 0.644 nan 8.230 nan 0.000 0.456 45 I N -0.512 119.990 120.570 -0.114 0.000 2.151 45 I HA -0.315 3.857 4.170 0.004 0.000 0.243 45 I C 2.448 178.489 176.117 -0.126 0.000 1.080 45 I CA 2.293 63.486 61.300 -0.179 0.000 1.339 45 I CB -1.274 36.545 38.000 -0.302 0.000 1.039 45 I HN 0.310 nan 8.210 nan 0.000 0.409 46 Y N 1.642 121.893 120.300 -0.082 0.000 2.151 46 Y HA -0.254 4.300 4.550 0.006 0.000 0.284 46 Y C 2.744 178.624 175.900 -0.033 0.000 1.166 46 Y CA 2.132 60.200 58.100 -0.054 0.000 1.163 46 Y CB -0.409 38.008 38.460 -0.072 0.000 0.974 46 Y HN 0.273 nan 8.280 nan 0.000 0.511 47 E N -0.442 119.818 120.200 0.099 0.000 2.158 47 E HA -0.114 4.239 4.350 0.004 0.000 0.191 47 E C 2.046 178.731 176.600 0.142 0.000 0.982 47 E CA 0.468 56.865 56.400 -0.004 0.000 0.823 47 E CB -0.074 29.528 29.700 -0.163 0.000 0.766 47 E HN 0.419 nan 8.360 nan 0.000 0.468 48 R N 0.201 120.759 120.500 0.097 0.000 2.280 48 R HA -0.004 4.339 4.340 0.004 0.000 0.207 48 R C 1.761 178.127 176.300 0.109 0.000 1.043 48 R CA 0.380 56.529 56.100 0.081 0.000 1.006 48 R CB 0.220 30.434 30.300 -0.143 0.000 0.885 48 R HN 0.053 nan 8.270 nan 0.000 0.467 49 V N 0.015 119.998 119.914 0.115 0.000 3.307 49 V HA 0.050 4.173 4.120 0.004 0.000 0.253 49 V C 1.880 178.093 176.094 0.198 0.000 1.149 49 V CA 1.148 63.538 62.300 0.149 0.000 1.112 49 V CB 0.639 32.531 31.823 0.115 0.000 0.777 49 V HN 0.277 nan 8.190 nan 0.000 0.464 50 A N -0.818 122.132 122.820 0.217 0.000 2.169 50 A HA 0.140 4.463 4.320 0.004 0.000 0.212 50 A C 1.983 179.750 177.584 0.304 0.000 1.153 50 A CA 0.817 53.002 52.037 0.247 0.000 0.756 50 A CB -0.065 19.070 19.000 0.225 0.000 0.813 50 A HN 0.461 nan 8.150 nan 0.000 0.471 51 L N -2.227 119.207 121.223 0.352 0.000 2.121 51 L HA 0.109 4.451 4.340 0.004 0.000 0.200 51 L C 1.719 178.722 176.870 0.222 0.000 1.132 51 L CA 0.757 55.764 54.840 0.278 0.000 0.782 51 L CB -0.518 41.798 42.059 0.429 0.000 0.940 51 L HN 0.342 nan 8.230 nan 0.000 0.458 52 F N 0.284 120.251 119.950 0.028 0.000 2.722 52 F HA 0.006 4.535 4.527 0.004 0.000 0.298 52 F C 1.916 177.721 175.800 0.009 0.000 1.175 52 F CA 0.603 58.602 58.000 -0.000 0.000 1.462 52 F CB -0.836 38.166 39.000 0.004 0.000 1.111 52 F HN 0.062 nan 8.300 nan 0.000 0.592 53 G N -1.561 107.358 108.800 0.198 0.000 3.159 53 G HA2 0.271 4.234 3.960 0.004 0.000 0.232 53 G HA3 0.271 4.234 3.960 0.004 0.000 0.232 53 G C 1.087 176.041 174.900 0.090 0.000 1.116 53 G CA 0.382 45.562 45.100 0.132 0.000 0.767 53 G HN 0.241 nan 8.290 nan 0.000 0.547 54 V N -0.162 119.780 119.914 0.046 0.000 3.159 54 V HA 0.195 4.317 4.120 0.004 0.000 0.234 54 V C 2.338 178.359 176.094 -0.122 0.000 1.313 54 V CA 0.265 62.555 62.300 -0.016 0.000 1.271 54 V CB -0.031 31.778 31.823 -0.022 0.000 1.053 54 V HN 0.225 nan 8.190 nan 0.000 0.476 55 L N 0.753 121.869 121.223 -0.178 0.000 2.049 55 L HA 0.147 4.490 4.340 0.004 0.000 0.203 55 L C 2.573 179.302 176.870 -0.234 0.000 1.074 55 L CA 1.871 56.553 54.840 -0.264 0.000 0.749 55 L CB -1.304 40.546 42.059 -0.348 0.000 0.907 55 L HN 0.459 nan 8.230 nan 0.000 0.439 56 G N -0.081 108.583 108.800 -0.227 0.000 2.498 56 G HA2 -0.047 3.915 3.960 0.004 0.000 0.219 56 G HA3 -0.047 3.915 3.960 0.004 0.000 0.219 56 G C 0.982 175.814 174.900 -0.113 0.000 1.119 56 G CA 0.726 45.714 45.100 -0.187 0.000 0.766 56 G HN 0.460 nan 8.290 nan 0.000 0.552 57 A N -0.835 121.946 122.820 -0.066 0.000 2.812 57 A HA 0.808 5.131 4.320 0.004 0.000 0.294 57 A C 1.137 178.737 177.584 0.026 0.000 1.014 57 A CA 0.801 52.828 52.037 -0.016 0.000 1.024 57 A CB 0.258 19.273 19.000 0.026 0.000 1.162 57 A HN 0.572 nan 8.150 nan 0.000 0.511 58 A N -0.862 121.959 122.820 0.001 0.000 1.878 58 A HA 0.345 4.668 4.320 0.004 0.000 0.201 58 A C 1.569 179.221 177.584 0.112 0.000 1.684 58 A CA 0.549 52.688 52.037 0.169 0.000 1.113 58 A CB -0.356 18.710 19.000 0.110 0.000 1.131 58 A HN 0.347 nan 8.150 nan 0.000 0.472 59 L N 0.265 121.411 121.223 -0.127 0.000 1.989 59 L HA -0.101 4.242 4.340 0.004 0.000 0.211 59 L C 1.371 178.029 176.870 -0.352 0.000 1.071 59 L CA 1.468 56.047 54.840 -0.434 0.000 0.749 59 L CB -0.576 41.044 42.059 -0.732 0.000 0.890 59 L HN 0.304 nan 8.230 nan 0.000 0.431 60 I N 0.047 120.475 120.570 -0.238 0.000 3.838 60 I HA 0.055 4.227 4.170 0.004 0.000 0.320 60 I C 1.629 177.753 176.117 0.012 0.000 1.429 60 I CA 0.019 61.276 61.300 -0.072 0.000 1.223 60 I CB -0.379 37.567 38.000 -0.091 0.000 1.147 60 I HN 0.164 nan 8.210 nan 0.000 0.410 61 G N 0.854 109.681 108.800 0.045 0.000 2.724 61 G HA2 0.280 4.243 3.960 0.004 0.000 0.217 61 G HA3 0.280 4.243 3.960 0.004 0.000 0.217 61 G C 1.168 176.081 174.900 0.022 0.000 1.251 61 G CA 1.059 46.199 45.100 0.067 0.000 0.867 61 G HN 0.428 nan 8.290 nan 0.000 0.590 62 A N -1.064 121.757 122.820 0.001 0.000 1.999 62 A HA 0.394 4.717 4.320 0.004 0.000 0.190 62 A C 1.911 179.460 177.584 -0.059 0.000 1.737 62 A CA 0.225 52.205 52.037 -0.095 0.000 1.257 62 A CB -0.064 18.800 19.000 -0.227 0.000 1.401 62 A HN 0.149 nan 8.150 nan 0.000 0.430 63 I N 0.815 121.387 120.570 0.004 0.000 2.248 63 I HA 0.015 4.187 4.170 0.004 0.000 0.248 63 I C 1.581 177.838 176.117 0.232 0.000 1.107 63 I CA 1.461 62.819 61.300 0.097 0.000 1.373 63 I CB -0.688 37.428 38.000 0.193 0.000 1.055 63 I HN 0.677 nan 8.210 nan 0.000 0.418 64 A N -0.434 122.606 122.820 0.367 0.000 6.890 64 A HA -0.222 4.101 4.320 0.004 0.000 0.242 64 A C -1.392 176.449 177.584 0.429 0.000 2.184 64 A CA 0.405 52.648 52.037 0.343 0.000 0.705 64 A CB -2.222 16.844 19.000 0.109 0.000 0.983 64 A HN 0.235 nan 8.150 nan 0.000 0.384 65 P HA -0.031 nan 4.420 nan 0.000 0.219 65 P C 0.297 177.538 177.300 -0.099 0.000 1.146 65 P CA 1.844 65.000 63.100 0.093 0.000 0.808 65 P CB 0.044 31.808 31.700 0.108 0.000 0.779 66 K N -1.291 119.077 120.400 -0.052 0.000 2.316 66 K HA 0.351 4.673 4.320 0.004 0.000 0.251 66 K C 0.418 176.969 176.600 -0.081 0.000 0.934 66 K CA -0.273 55.961 56.287 -0.089 0.000 0.802 66 K CB 1.478 33.943 32.500 -0.059 0.000 1.171 66 K HN -0.167 nan 8.250 nan 0.000 0.426 67 T N -2.350 112.142 114.554 -0.102 0.000 3.223 67 T HA 0.188 4.541 4.350 0.004 0.000 0.259 67 T C -1.653 173.005 174.700 -0.070 0.000 1.015 67 T CA -0.612 61.434 62.100 -0.089 0.000 0.908 67 T CB -0.163 68.636 68.868 -0.114 0.000 1.054 67 T HN 0.359 nan 8.240 nan 0.000 0.567 68 P HA 0.411 nan 4.420 nan 0.000 0.275 68 P C -0.019 177.259 177.300 -0.036 0.000 1.310 68 P CA -0.145 62.931 63.100 -0.040 0.000 0.904 68 P CB 0.315 31.998 31.700 -0.029 0.000 1.381 69 L N 0.395 121.560 121.223 -0.096 0.000 2.625 69 L HA 0.402 4.745 4.340 0.004 0.000 0.255 69 L C 0.439 177.093 176.870 -0.360 0.000 1.493 69 L CA -0.278 54.431 54.840 -0.220 0.000 0.796 69 L CB 0.379 42.288 42.059 -0.249 0.000 1.064 69 L HN -0.327 nan 8.230 nan 0.000 0.516 70 R N 0.356 120.725 120.500 -0.218 0.000 2.568 70 R HA 0.106 4.448 4.340 0.004 0.000 0.288 70 R C 0.270 176.442 176.300 -0.212 0.000 1.077 70 R CA 0.197 56.166 56.100 -0.219 0.000 1.102 70 R CB -0.018 30.184 30.300 -0.163 0.000 1.278 70 R HN 0.659 nan 8.270 nan 0.000 0.560 71 Y N -4.229 115.997 120.300 -0.123 0.000 2.462 71 Y HA 0.248 4.801 4.550 0.004 0.000 0.253 71 Y C 1.381 177.222 175.900 -0.098 0.000 1.095 71 Y CA -0.432 57.595 58.100 -0.121 0.000 1.283 71 Y CB -0.133 38.276 38.460 -0.086 0.000 1.138 71 Y HN -0.230 nan 8.280 nan 0.000 0.522 72 V N 1.076 120.775 119.914 -0.358 0.000 2.548 72 V HA -0.156 3.966 4.120 0.004 0.000 0.249 72 V C 2.702 178.759 176.094 -0.062 0.000 1.055 72 V CA 1.723 63.935 62.300 -0.147 0.000 1.065 72 V CB -1.022 30.669 31.823 -0.220 0.000 0.681 72 V HN 0.575 nan 8.190 nan 0.000 0.462 73 A N -0.466 122.277 122.820 -0.128 0.000 1.873 73 A HA -0.210 4.113 4.320 0.004 0.000 0.215 73 A C 2.238 179.731 177.584 -0.152 0.000 1.186 73 A CA 1.972 53.959 52.037 -0.082 0.000 0.616 73 A CB -0.538 18.293 19.000 -0.281 0.000 0.823 73 A HN 0.455 nan 8.150 nan 0.000 0.442 74 M N -0.184 119.247 119.600 -0.282 0.000 2.331 74 M HA -0.164 4.319 4.480 0.004 0.000 0.260 74 M C 1.373 177.680 176.300 0.011 0.000 1.072 74 M CA 1.486 56.702 55.300 -0.139 0.000 1.065 74 M CB -0.090 32.451 32.600 -0.099 0.000 1.392 74 M HN 0.268 nan 8.290 nan 0.000 0.427 75 V N -1.212 118.710 119.914 0.013 0.000 3.125 75 V HA -0.070 4.052 4.120 0.004 0.000 0.249 75 V C 1.882 177.965 176.094 -0.018 0.000 1.113 75 V CA 0.770 63.044 62.300 -0.043 0.000 1.106 75 V CB -0.221 31.581 31.823 -0.035 0.000 0.768 75 V HN 0.423 nan 8.190 nan 0.000 0.468 76 I N -0.991 119.649 120.570 0.117 0.000 2.500 76 I HA -0.132 4.041 4.170 0.004 0.000 0.252 76 I C 1.916 178.205 176.117 0.286 0.000 1.142 76 I CA 1.329 62.746 61.300 0.196 0.000 1.451 76 I CB -0.089 38.047 38.000 0.227 0.000 1.093 76 I HN 0.391 nan 8.210 nan 0.000 0.430 77 W N 0.494 121.797 121.300 0.006 0.000 3.077 77 W HA 0.072 4.733 4.660 0.003 0.000 0.245 77 W C 1.897 178.439 176.519 0.038 0.000 1.316 77 W CA 0.279 57.646 57.345 0.037 0.000 1.537 77 W CB -0.747 28.732 29.460 0.031 0.000 1.131 77 W HN 0.099 nan 8.180 nan 0.000 0.695 78 L N -1.669 119.636 121.223 0.136 0.000 2.115 78 L HA -0.024 4.318 4.340 0.004 0.000 0.200 78 L C 0.789 177.637 176.870 -0.037 0.000 1.094 78 L CA 0.833 55.633 54.840 -0.066 0.000 0.769 78 L CB -0.670 41.159 42.059 -0.384 0.000 0.931 78 L HN -0.179 nan 8.230 nan 0.000 0.455 79 Y N 0.594 120.891 120.300 -0.005 0.000 2.851 79 Y HA 0.050 4.602 4.550 0.003 0.000 0.369 79 Y C 1.120 177.099 175.900 0.133 0.000 1.226 79 Y CA -0.849 57.271 58.100 0.032 0.000 1.949 79 Y CB -0.275 38.187 38.460 0.002 0.000 2.059 79 Y HN 0.232 nan 8.280 nan 0.000 0.420 80 S N 0.075 115.962 115.700 0.313 0.000 4.150 80 S HA 0.398 4.871 4.470 0.004 0.000 0.193 80 S C 1.707 176.465 174.600 0.264 0.000 1.010 80 S CA 0.045 58.376 58.200 0.218 0.000 1.650 80 S CB -0.224 63.033 63.200 0.095 0.000 0.823 80 S HN 0.292 nan 8.310 nan 0.000 0.794 81 A N 0.226 123.181 122.820 0.225 0.000 2.259 81 A HA 0.183 4.506 4.320 0.004 0.000 0.212 81 A C 1.568 179.308 177.584 0.261 0.000 1.178 81 A CA 0.503 52.710 52.037 0.284 0.000 0.734 81 A CB -1.428 17.731 19.000 0.265 0.000 0.774 81 A HN 0.612 nan 8.150 nan 0.000 0.481 82 F N 0.694 120.736 119.950 0.154 0.000 2.027 82 F HA -0.313 4.214 4.527 0.000 0.000 0.297 82 F C 2.524 178.398 175.800 0.123 0.000 1.129 82 F CA 2.489 60.577 58.000 0.148 0.000 1.195 82 F CB -0.107 39.020 39.000 0.211 0.000 0.960 82 F HN 0.216 nan 8.300 nan 0.000 0.485 83 R N -0.320 120.392 120.500 0.354 0.000 2.061 83 R HA -0.096 4.247 4.340 0.004 0.000 0.230 83 R C 2.550 178.900 176.300 0.083 0.000 1.140 83 R CA 1.189 57.401 56.100 0.186 0.000 0.940 83 R CB -1.478 28.933 30.300 0.186 0.000 0.839 83 R HN 0.486 nan 8.270 nan 0.000 0.429 84 G N 0.941 109.821 108.800 0.133 0.000 2.606 84 G HA2 -0.293 3.670 3.960 0.004 0.000 0.223 84 G HA3 -0.293 3.670 3.960 0.004 0.000 0.223 84 G C 1.412 176.279 174.900 -0.054 0.000 1.106 84 G CA 1.241 46.376 45.100 0.059 0.000 0.745 84 G HN 0.140 nan 8.290 nan 0.000 0.597 85 V N 1.346 121.302 119.914 0.070 0.000 2.221 85 V HA -0.213 3.910 4.120 0.004 0.000 0.240 85 V C 2.992 179.095 176.094 0.015 0.000 1.041 85 V CA 2.563 64.881 62.300 0.029 0.000 0.991 85 V CB -0.776 31.017 31.823 -0.051 0.000 0.634 85 V HN 0.609 nan 8.190 nan 0.000 0.450 86 Q N 0.390 120.202 119.800 0.021 0.000 2.226 86 Q HA -0.119 4.224 4.340 0.004 0.000 0.204 86 Q C 1.902 177.947 176.000 0.075 0.000 0.975 86 Q CA 1.707 57.613 55.803 0.171 0.000 0.866 86 Q CB -0.792 28.034 28.738 0.147 0.000 0.915 86 Q HN 0.527 nan 8.270 nan 0.000 0.440 87 L N 0.915 122.118 121.223 -0.032 0.000 1.989 87 L HA -0.198 4.145 4.340 0.004 0.000 0.211 87 L C 2.512 179.319 176.870 -0.105 0.000 1.071 87 L CA 2.168 56.952 54.840 -0.093 0.000 0.749 87 L CB -1.380 40.597 42.059 -0.137 0.000 0.890 87 L HN 0.556 nan 8.230 nan 0.000 0.431 88 T N -3.592 110.835 114.554 -0.212 0.000 2.985 88 T HA -0.228 4.125 4.350 0.004 0.000 0.266 88 T C 1.738 176.430 174.700 -0.014 0.000 1.076 88 T CA 0.875 62.840 62.100 -0.225 0.000 1.135 88 T CB -0.671 67.977 68.868 -0.366 0.000 0.890 88 T HN 0.425 nan 8.240 nan 0.000 0.480 89 Y N 2.005 122.255 120.300 -0.082 0.000 2.163 89 Y HA -0.059 4.492 4.550 0.002 0.000 0.288 89 Y C 2.381 178.277 175.900 -0.007 0.000 1.136 89 Y CA 1.590 59.667 58.100 -0.038 0.000 1.147 89 Y CB -0.187 38.242 38.460 -0.051 0.000 0.987 89 Y HN 0.214 nan 8.280 nan 0.000 0.509 90 E N -0.476 119.571 120.200 -0.255 0.000 2.001 90 E HA -0.333 4.020 4.350 0.004 0.000 0.195 90 E C 2.024 178.549 176.600 -0.126 0.000 1.002 90 E CA 1.479 57.708 56.400 -0.284 0.000 0.819 90 E CB -0.587 29.024 29.700 -0.148 0.000 0.769 90 E HN 0.714 nan 8.360 nan 0.000 0.454 91 H N -0.146 118.833 119.070 -0.151 0.000 2.294 91 H HA -0.288 4.270 4.556 0.004 0.000 0.282 91 H C 2.261 177.529 175.328 -0.100 0.000 1.128 91 H CA 2.666 58.647 56.048 -0.112 0.000 1.161 91 H CB -0.385 29.318 29.762 -0.098 0.000 1.354 91 H HN 0.130 nan 8.280 nan 0.000 0.474 92 T N -0.618 114.051 114.554 0.193 0.000 2.770 92 T HA -0.131 4.222 4.350 0.004 0.000 0.263 92 T C 2.190 176.875 174.700 -0.025 0.000 1.039 92 T CA 1.536 63.710 62.100 0.123 0.000 1.142 92 T CB -0.209 68.720 68.868 0.101 0.000 0.868 92 T HN 0.296 nan 8.240 nan 0.000 0.435 93 M N 0.859 120.394 119.600 -0.108 0.000 2.108 93 M HA -0.097 4.386 4.480 0.004 0.000 0.257 93 M C 2.211 178.485 176.300 -0.042 0.000 1.071 93 M CA 1.599 56.822 55.300 -0.128 0.000 1.093 93 M CB -1.065 31.368 32.600 -0.279 0.000 1.345 93 M HN 0.366 nan 8.290 nan 0.000 0.403 94 L N -1.270 119.906 121.223 -0.078 0.000 2.395 94 L HA -0.161 4.182 4.340 0.004 0.000 0.218 94 L C 2.363 179.192 176.870 -0.069 0.000 1.130 94 L CA 0.442 55.240 54.840 -0.070 0.000 0.826 94 L CB -0.656 41.338 42.059 -0.108 0.000 0.941 94 L HN 0.266 nan 8.230 nan 0.000 0.451 95 Q N 0.759 120.514 119.800 -0.075 0.000 2.050 95 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 95 Q C 2.063 178.046 176.000 -0.028 0.000 0.980 95 Q CA 1.854 57.614 55.803 -0.072 0.000 0.840 95 Q CB 0.017 28.713 28.738 -0.069 0.000 0.898 95 Q HN 0.456 nan 8.270 nan 0.000 0.424 96 L N -2.080 119.162 121.223 0.032 0.000 2.575 96 L HA 0.187 4.530 4.340 0.004 0.000 0.228 96 L C -0.268 176.663 176.870 0.102 0.000 1.075 96 L CA -0.050 54.835 54.840 0.075 0.000 0.867 96 L CB 0.628 42.772 42.059 0.143 0.000 1.097 96 L HN 0.114 nan 8.230 nan 0.000 0.485 97 Y N 0.911 121.168 120.300 -0.071 0.000 2.842 97 Y HA 0.303 4.855 4.550 0.003 0.000 0.334 97 Y C -2.144 173.702 175.900 -0.090 0.000 1.019 97 Y CA -2.361 55.697 58.100 -0.070 0.000 1.258 97 Y CB 0.711 39.138 38.460 -0.056 0.000 1.106 97 Y HN 0.002 nan 8.280 nan 0.000 0.545 98 P HA 0.360 nan 4.420 nan 0.000 0.289 98 P C -0.681 176.509 177.300 -0.184 0.000 1.299 98 P CA -0.423 62.597 63.100 -0.133 0.000 0.766 98 P CB 1.098 32.702 31.700 -0.160 0.000 1.226 99 S N -1.085 114.446 115.700 -0.282 0.000 2.537 99 S HA 0.418 4.891 4.470 0.004 0.000 0.270 99 S C -2.034 172.199 174.600 -0.612 0.000 1.142 99 S CA -0.615 57.239 58.200 -0.576 0.000 0.870 99 S CB 1.114 63.954 63.200 -0.599 0.000 1.112 99 S HN 0.293 nan 8.310 nan 0.000 0.466 100 P HA 0.043 nan 4.420 nan 0.000 0.215 100 P C 0.941 178.006 177.300 -0.391 0.000 1.157 100 P CA 1.013 63.814 63.100 -0.498 0.000 0.859 100 P CB -0.088 31.392 31.700 -0.367 0.000 0.786 101 F N -1.114 118.819 119.950 -0.028 0.000 2.699 101 F HA 0.345 4.880 4.527 0.012 0.000 0.298 101 F C 1.325 177.105 175.800 -0.034 0.000 1.154 101 F CA -0.497 57.487 58.000 -0.027 0.000 1.457 101 F CB -1.575 37.411 39.000 -0.023 0.000 1.106 101 F HN -0.119 nan 8.300 nan 0.000 0.585 102 A N 0.598 123.437 122.820 0.032 0.000 2.829 102 A HA 0.803 5.125 4.320 0.004 0.000 0.248 102 A C 0.721 178.296 177.584 -0.015 0.000 1.654 102 A CA 0.400 52.455 52.037 0.029 0.000 0.860 102 A CB -0.135 18.859 19.000 -0.010 0.000 1.696 102 A HN 0.343 nan 8.150 nan 0.000 0.576 103 T N -4.346 110.189 114.554 -0.032 0.000 2.598 103 T HA 0.556 4.909 4.350 0.004 0.000 0.289 103 T C -0.802 173.872 174.700 -0.043 0.000 1.056 103 T CA -0.114 61.966 62.100 -0.033 0.000 1.088 103 T CB 0.843 69.700 68.868 -0.019 0.000 1.519 103 T HN 2.328 nan 8.240 nan 0.000 0.488 104 C N 0.672 119.955 119.300 -0.029 0.000 3.135 104 C HA 0.805 5.268 4.460 0.004 0.000 0.428 104 C C -1.442 173.553 174.990 0.009 0.000 0.972 104 C CA -0.826 58.178 59.018 -0.024 0.000 1.218 104 C CB -0.238 27.482 27.740 -0.033 0.000 1.595 104 C HN 1.106 nan 8.230 nan 0.000 0.576 105 D N 0.781 121.195 120.400 0.023 0.000 2.846 105 D HA 0.745 5.388 4.640 0.004 0.000 0.273 105 D C -1.030 175.354 176.300 0.141 0.000 1.145 105 D CA -0.470 53.566 54.000 0.059 0.000 1.091 105 D CB 0.781 41.599 40.800 0.031 0.000 1.364 105 D HN 0.570 nan 8.370 nan 0.000 0.613 106 F N 0.347 120.281 119.950 -0.027 0.000 2.632 106 F HA 0.365 4.895 4.527 0.005 0.000 0.378 106 F C -1.628 174.130 175.800 -0.069 0.000 1.478 106 F CA -0.220 57.756 58.000 -0.041 0.000 1.089 106 F CB 0.395 39.373 39.000 -0.037 0.000 1.917 106 F HN -0.006 nan 8.300 nan 0.000 0.538 107 M N 1.680 121.249 119.600 -0.051 0.000 2.470 107 M HA 0.342 4.825 4.480 0.004 0.000 0.285 107 M C -0.276 175.881 176.300 -0.239 0.000 1.213 107 M CA -0.712 54.533 55.300 -0.091 0.000 0.901 107 M CB 2.298 34.884 32.600 -0.024 0.000 1.718 107 M HN -0.175 nan 8.290 nan 0.000 0.469 108 V N 2.987 122.701 119.914 -0.334 0.000 3.552 108 V HA 0.096 4.219 4.120 0.004 0.000 0.296 108 V C 0.370 176.186 176.094 -0.462 0.000 1.193 108 V CA 0.589 62.593 62.300 -0.493 0.000 1.314 108 V CB -0.177 31.361 31.823 -0.476 0.000 1.053 108 V HN 0.999 nan 8.190 nan 0.000 0.507 109 R N 0.625 120.646 120.500 -0.799 0.000 3.466 109 R HA 0.445 4.788 4.340 0.004 0.000 0.262 109 R C -2.260 173.408 176.300 -1.053 0.000 0.997 109 R CA -0.801 54.929 56.100 -0.616 0.000 0.978 109 R CB 0.378 30.543 30.300 -0.225 0.000 1.256 109 R HN 0.361 nan 8.270 nan 0.000 0.536 110 F N 1.482 121.458 119.950 0.043 0.000 2.831 110 F HA 0.377 4.906 4.527 0.004 0.000 0.346 110 F C -1.748 174.134 175.800 0.137 0.000 1.224 110 F CA -1.733 56.315 58.000 0.081 0.000 1.048 110 F CB 2.377 41.424 39.000 0.077 0.000 1.339 110 F HN 0.417 nan 8.300 nan 0.000 0.514 111 P HA -0.011 nan 4.420 nan 0.000 0.258 111 P C -0.104 177.344 177.300 0.247 0.000 1.319 111 P CA 0.739 63.968 63.100 0.216 0.000 0.785 111 P CB 0.024 31.809 31.700 0.142 0.000 1.252 112 E N -3.859 116.541 120.200 0.333 0.000 2.866 112 E HA 0.125 4.477 4.350 0.004 0.000 0.149 112 E C -1.061 175.788 176.600 0.416 0.000 0.884 112 E CA -0.711 55.860 56.400 0.285 0.000 1.393 112 E CB -0.988 28.813 29.700 0.168 0.000 0.986 112 E HN -0.177 nan 8.360 nan 0.000 0.440 113 W N 1.445 122.824 121.300 0.133 0.000 3.957 113 W HA -0.159 4.503 4.660 0.003 0.000 0.440 113 W C -0.506 176.021 176.519 0.013 0.000 1.792 113 W CA -0.356 57.048 57.345 0.098 0.000 0.635 113 W CB -1.131 28.368 29.460 0.065 0.000 2.887 113 W HN 0.415 nan 8.180 nan 0.000 0.739 114 L N 4.422 125.682 121.223 0.062 0.000 2.960 114 L HA 0.208 4.550 4.340 0.004 0.000 0.274 114 L C -1.160 175.177 176.870 -0.888 0.000 1.327 114 L CA -1.216 53.451 54.840 -0.289 0.000 0.860 114 L CB 0.510 42.432 42.059 -0.228 0.000 1.239 114 L HN -0.075 nan 8.230 nan 0.000 0.551 115 P HA -0.057 nan 4.420 nan 0.000 0.215 115 P C 1.721 179.017 177.300 -0.007 0.000 1.160 115 P CA 0.765 63.758 63.100 -0.178 0.000 0.869 115 P CB 0.243 31.958 31.700 0.025 0.000 0.782 116 L N -0.220 121.030 121.223 0.046 0.000 2.369 116 L HA -0.199 4.144 4.340 0.004 0.000 0.220 116 L C 1.418 178.336 176.870 0.079 0.000 1.119 116 L CA 1.735 56.675 54.840 0.165 0.000 0.780 116 L CB -2.267 39.829 42.059 0.063 0.000 0.906 116 L HN -0.070 nan 8.230 nan 0.000 0.442 117 D N -0.048 120.261 120.400 -0.152 0.000 2.310 117 D HA -0.098 4.545 4.640 0.004 0.000 0.212 117 D C 1.637 177.966 176.300 0.049 0.000 0.965 117 D CA 1.029 54.969 54.000 -0.100 0.000 0.879 117 D CB 0.021 40.655 40.800 -0.277 0.000 0.921 117 D HN 0.364 nan 8.370 nan 0.000 0.510 118 K N -1.406 118.991 120.400 -0.005 0.000 2.536 118 K HA 0.177 4.500 4.320 0.004 0.000 0.203 118 K C -0.279 175.905 176.600 -0.694 0.000 1.063 118 K CA -0.273 55.828 56.287 -0.310 0.000 1.063 118 K CB 0.566 32.838 32.500 -0.381 0.000 0.843 118 K HN 0.140 nan 8.250 nan 0.000 0.521 119 W N -0.437 120.896 121.300 0.054 0.000 2.846 119 W HA 0.183 4.845 4.660 0.004 0.000 0.391 119 W C 0.716 177.258 176.519 0.039 0.000 1.011 119 W CA -0.449 56.907 57.345 0.018 0.000 1.832 119 W CB 0.756 30.218 29.460 0.004 0.000 1.151 119 W HN -0.189 nan 8.180 nan 0.000 0.582 120 V N 0.038 120.056 119.914 0.174 0.000 3.889 120 V HA 0.087 4.210 4.120 0.004 0.000 0.184 120 V C -1.125 175.077 176.094 0.180 0.000 1.311 120 V CA 0.052 62.499 62.300 0.245 0.000 1.277 120 V CB -0.682 31.273 31.823 0.219 0.000 1.364 120 V HN -0.345 nan 8.190 nan 0.000 0.567 121 P HA -0.110 nan 4.420 nan 0.000 0.229 121 P C 1.268 178.534 177.300 -0.058 0.000 1.160 121 P CA 1.381 64.468 63.100 -0.022 0.000 0.777 121 P CB 0.392 32.026 31.700 -0.109 0.000 0.814 122 Q N -0.391 119.359 119.800 -0.083 0.000 2.339 122 Q HA 0.013 4.355 4.340 0.004 0.000 0.205 122 Q C 1.976 177.938 176.000 -0.063 0.000 0.925 122 Q CA 0.447 56.185 55.803 -0.109 0.000 0.898 122 Q CB 0.069 28.685 28.738 -0.204 0.000 1.013 122 Q HN -0.021 nan 8.270 nan 0.000 0.504 123 V N 0.274 120.158 119.914 -0.050 0.000 2.255 123 V HA -0.150 3.973 4.120 0.004 0.000 0.243 123 V C 0.773 176.771 176.094 -0.161 0.000 1.038 123 V CA 1.340 63.583 62.300 -0.094 0.000 1.008 123 V CB -0.266 31.508 31.823 -0.081 0.000 0.645 123 V HN 0.249 nan 8.190 nan 0.000 0.449 124 F N 0.000 119.961 119.950 0.017 0.000 2.659 124 F HA 0.231 4.760 4.527 0.004 0.000 0.360 124 F C 0.922 176.746 175.800 0.040 0.000 1.218 124 F CA 0.082 58.090 58.000 0.014 0.000 1.317 124 F CB 0.228 39.225 39.000 -0.005 0.000 1.697 124 F HN -0.131 nan 8.300 nan 0.000 0.637 125 V N 0.472 120.487 119.914 0.169 0.000 3.645 125 V HA 0.368 4.490 4.120 0.004 0.000 0.275 125 V C 0.987 177.294 176.094 0.355 0.000 1.356 125 V CA 0.494 62.920 62.300 0.211 0.000 1.051 125 V CB -0.027 31.848 31.823 0.088 0.000 0.828 125 V HN 0.477 nan 8.190 nan 0.000 0.441 143 P HA -0.124 nan 4.420 nan 0.000 0.217 143 P C 0.848 178.081 177.300 -0.112 0.000 1.150 143 P CA 1.697 64.780 63.100 -0.029 0.000 0.832 143 P CB -0.282 31.462 31.700 0.073 0.000 0.787 144 Q N -0.324 119.307 119.800 -0.282 0.000 2.191 144 Q HA -0.251 4.092 4.340 0.004 0.000 0.219 144 Q C 2.174 177.985 176.000 -0.314 0.000 1.044 144 Q CA 2.673 58.197 55.803 -0.466 0.000 0.933 144 Q CB -1.492 26.648 28.738 -0.997 0.000 1.049 144 Q HN 0.433 nan 8.270 nan 0.000 0.424 145 W N 0.544 121.877 121.300 0.056 0.000 2.441 145 W HA 0.053 4.715 4.660 0.004 0.000 0.302 145 W C 2.107 178.684 176.519 0.096 0.000 1.191 145 W CA -0.065 57.315 57.345 0.059 0.000 1.327 145 W CB -0.498 28.999 29.460 0.062 0.000 1.128 145 W HN 0.030 nan 8.180 nan 0.000 0.522 146 L N 0.779 122.194 121.223 0.320 0.000 1.971 146 L HA -0.302 4.041 4.340 0.004 0.000 0.215 146 L C 2.467 179.542 176.870 0.341 0.000 1.072 146 L CA 1.669 56.729 54.840 0.368 0.000 0.758 146 L CB -1.538 40.654 42.059 0.221 0.000 0.889 146 L HN 0.071 nan 8.230 nan 0.000 0.433 147 L N -0.436 120.868 121.223 0.136 0.000 2.051 147 L HA -0.196 4.147 4.340 0.004 0.000 0.214 147 L C 2.575 179.530 176.870 0.141 0.000 1.076 147 L CA 1.755 56.655 54.840 0.100 0.000 0.758 147 L CB -1.589 40.500 42.059 0.049 0.000 0.890 147 L HN 0.375 nan 8.230 nan 0.000 0.433 148 G N 0.935 109.811 108.800 0.125 0.000 2.441 148 G HA2 -0.055 3.907 3.960 0.004 0.000 0.212 148 G HA3 -0.055 3.907 3.960 0.004 0.000 0.212 148 G C 1.612 176.550 174.900 0.065 0.000 1.164 148 G CA 0.587 45.737 45.100 0.085 0.000 0.811 148 G HN 0.513 nan 8.290 nan 0.000 0.535 149 I N -2.881 117.742 120.570 0.089 0.000 2.394 149 I HA 0.054 4.226 4.170 0.004 0.000 0.251 149 I C 2.319 178.441 176.117 0.009 0.000 1.136 149 I CA 1.033 62.294 61.300 -0.065 0.000 1.425 149 I CB -0.495 37.512 38.000 0.011 0.000 1.079 149 I HN 0.005 nan 8.210 nan 0.000 0.425 150 F N 2.179 122.188 119.950 0.098 0.000 2.234 150 F HA -0.069 4.461 4.527 0.005 0.000 0.299 150 F C 2.373 178.209 175.800 0.059 0.000 1.087 150 F CA 2.085 60.150 58.000 0.109 0.000 1.340 150 F CB -0.206 38.840 39.000 0.077 0.000 1.031 150 F HN 0.182 nan 8.300 nan 0.000 0.500 151 I N -2.695 117.983 120.570 0.179 0.000 2.852 151 I HA 0.157 4.330 4.170 0.004 0.000 0.264 151 I C 2.166 178.295 176.117 0.021 0.000 1.179 151 I CA 1.144 62.489 61.300 0.076 0.000 1.480 151 I CB -0.612 37.403 38.000 0.025 0.000 1.111 151 I HN -0.073 nan 8.210 nan 0.000 0.441 152 A N 0.835 123.630 122.820 -0.042 0.000 1.897 152 A HA -0.036 4.287 4.320 0.004 0.000 0.215 152 A C 1.860 179.353 177.584 -0.151 0.000 1.181 152 A CA 1.048 53.000 52.037 -0.142 0.000 0.620 152 A CB -1.237 17.603 19.000 -0.266 0.000 0.821 152 A HN 0.620 nan 8.150 nan 0.000 0.443 153 Y N -0.447 119.830 120.300 -0.039 0.000 2.488 153 Y HA 0.177 4.729 4.550 0.004 0.000 0.319 153 Y C 1.658 177.519 175.900 -0.065 0.000 1.212 153 Y CA -0.128 57.922 58.100 -0.083 0.000 1.273 153 Y CB 0.070 38.422 38.460 -0.180 0.000 1.074 153 Y HN 0.298 nan 8.280 nan 0.000 0.503 154 L N -0.370 120.915 121.223 0.104 0.000 2.590 154 L HA 0.003 4.345 4.340 0.004 0.000 0.181 154 L C 2.141 179.081 176.870 0.117 0.000 1.134 154 L CA 0.710 55.615 54.840 0.107 0.000 0.850 154 L CB -0.272 41.848 42.059 0.101 0.000 1.172 154 L HN 0.260 nan 8.230 nan 0.000 0.498 155 I N -1.779 118.839 120.570 0.079 0.000 2.208 155 I HA -0.192 3.981 4.170 0.004 0.000 0.245 155 I C 2.265 178.435 176.117 0.089 0.000 1.097 155 I CA 1.280 62.624 61.300 0.073 0.000 1.363 155 I CB -0.880 37.143 38.000 0.037 0.000 1.051 155 I HN 0.012 nan 8.210 nan 0.000 0.413 156 V N 1.922 121.887 119.914 0.086 0.000 2.343 156 V HA -0.237 3.885 4.120 0.004 0.000 0.247 156 V C 3.045 179.244 176.094 0.174 0.000 1.051 156 V CA 2.095 64.459 62.300 0.106 0.000 1.036 156 V CB -1.044 30.834 31.823 0.091 0.000 0.654 156 V HN 0.628 nan 8.190 nan 0.000 0.451 157 A N -0.871 122.081 122.820 0.219 0.000 2.066 157 A HA -0.067 4.256 4.320 0.004 0.000 0.218 157 A C 2.308 180.140 177.584 0.412 0.000 1.157 157 A CA 1.606 53.882 52.037 0.398 0.000 0.670 157 A CB -0.309 18.840 19.000 0.249 0.000 0.804 157 A HN 0.338 nan 8.150 nan 0.000 0.453 158 V N -0.322 119.743 119.914 0.252 0.000 2.300 158 V HA -0.133 3.990 4.120 0.004 0.000 0.241 158 V C 2.489 178.658 176.094 0.125 0.000 1.034 158 V CA 1.541 63.956 62.300 0.193 0.000 1.021 158 V CB -0.701 31.213 31.823 0.151 0.000 0.662 158 V HN 0.554 nan 8.190 nan 0.000 0.458 159 L N 0.044 121.329 121.223 0.102 0.000 1.971 159 L HA -0.210 4.132 4.340 0.004 0.000 0.215 159 L C 2.379 179.282 176.870 0.055 0.000 1.072 159 L CA 1.624 56.505 54.840 0.068 0.000 0.758 159 L CB -0.751 41.343 42.059 0.058 0.000 0.889 159 L HN 0.205 nan 8.230 nan 0.000 0.433 160 V N -1.276 118.678 119.914 0.065 0.000 2.759 160 V HA -0.152 3.971 4.120 0.004 0.000 0.256 160 V C 1.996 178.099 176.094 0.016 0.000 1.080 160 V CA 1.049 63.376 62.300 0.044 0.000 1.101 160 V CB 0.104 31.963 31.823 0.059 0.000 0.698 160 V HN 0.257 nan 8.190 nan 0.000 0.477 161 V N -0.064 119.855 119.914 0.010 0.000 3.085 161 V HA 0.239 4.361 4.120 0.004 0.000 0.245 161 V C 1.046 177.116 176.094 -0.039 0.000 1.114 161 V CA 0.524 62.789 62.300 -0.059 0.000 1.108 161 V CB 0.200 31.919 31.823 -0.174 0.000 0.798 161 V HN 0.540 nan 8.190 nan 0.000 0.471 162 I N 0.000 120.571 120.570 0.001 0.000 2.984 162 I HA 0.000 4.173 4.170 0.004 0.000 0.288 162 I CA 0.000 61.303 61.300 0.006 0.000 1.566 162 I CB 0.000 38.017 38.000 0.029 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494