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 1g9t_1_A DATA FIRST_RESID 5 DATA SEQUENCE MKHTVEVMIP EAEIKARIAE LGRQITERYK DSGSDMVLVG LLRGSFMFMA DATA SEQUENCE DLCREVQVSH EVDFMTASXX XXXXXXXRDL KILKDLDEDI RGKDVLIVED DATA SEQUENCE IIDSGNTLSK VREILSLREP KSLAICTLLD KPSRREVNVP VEFIGFSIPD DATA SEQUENCE EFVVGYGIDY AQRYRHLPYI GKVILL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.476 176.300 0.294 0.000 1.140 5 M CA 0.000 55.400 55.300 0.167 0.000 0.988 5 M CB 0.000 32.665 32.600 0.108 0.000 1.302 6 K N 2.328 122.859 120.400 0.219 0.000 2.518 6 K HA 0.352 4.672 4.320 0.000 0.000 0.276 6 K C -0.490 176.307 176.600 0.329 0.000 0.974 6 K CA 1.209 57.633 56.287 0.229 0.000 0.986 6 K CB -0.606 31.964 32.500 0.116 0.000 0.901 6 K HN 0.693 nan 8.250 nan 0.000 0.497 7 H N -2.314 116.835 119.070 0.131 0.000 2.888 7 H HA 0.666 5.222 4.556 0.000 0.000 0.267 7 H C -1.217 174.177 175.328 0.109 0.000 1.482 7 H CA -0.319 55.801 56.048 0.122 0.000 1.165 7 H CB 0.511 30.376 29.762 0.172 0.000 1.866 7 H HN 0.560 nan 8.280 nan 0.000 0.599 8 T N 0.842 115.453 114.554 0.094 0.000 2.916 8 T HA 0.486 4.836 4.350 0.000 0.000 0.305 8 T C -0.941 173.802 174.700 0.072 0.000 1.119 8 T CA -0.565 61.541 62.100 0.009 0.000 1.008 8 T CB 2.235 71.113 68.868 0.017 0.000 1.129 8 T HN 0.455 nan 8.240 nan 0.000 0.480 9 V N 2.787 122.710 119.914 0.014 0.000 2.448 9 V HA 0.474 4.594 4.120 0.000 0.000 0.295 9 V C -0.314 175.781 176.094 0.003 0.000 1.025 9 V CA -0.740 61.551 62.300 -0.016 0.000 0.859 9 V CB 1.657 33.389 31.823 -0.152 0.000 0.988 9 V HN 0.848 nan 8.190 nan 0.000 0.431 10 E N 3.037 123.234 120.200 -0.006 0.000 2.227 10 E HA 0.569 4.919 4.350 0.000 0.000 0.268 10 E C -1.058 175.509 176.600 -0.054 0.000 0.907 10 E CA -0.952 55.425 56.400 -0.038 0.000 0.786 10 E CB 2.729 32.404 29.700 -0.042 0.000 1.191 10 E HN 0.380 nan 8.360 nan 0.000 0.411 11 V N 2.804 122.618 119.914 -0.167 0.000 2.740 11 V HA -0.040 4.080 4.120 0.000 0.000 0.303 11 V C 0.783 176.799 176.094 -0.131 0.000 1.054 11 V CA 0.821 62.972 62.300 -0.248 0.000 1.106 11 V CB 0.904 32.467 31.823 -0.434 0.000 0.957 11 V HN 0.842 nan 8.190 nan 0.000 0.486 12 M N 4.089 123.635 119.600 -0.089 0.000 2.724 12 M HA 0.437 4.917 4.480 0.000 0.000 0.231 12 M C -0.044 176.153 176.300 -0.172 0.000 1.568 12 M CA 0.853 56.084 55.300 -0.115 0.000 1.153 12 M CB 0.821 33.360 32.600 -0.101 0.000 1.345 12 M HN 0.455 nan 8.290 nan 0.000 0.555 13 I N 3.105 123.573 120.570 -0.170 0.000 2.466 13 I HA 0.349 4.519 4.170 0.000 0.000 0.279 13 I C -2.387 173.648 176.117 -0.137 0.000 1.033 13 I CA -2.085 59.057 61.300 -0.264 0.000 1.123 13 I CB 1.555 39.274 38.000 -0.469 0.000 1.237 13 I HN 0.047 nan 8.210 nan 0.000 0.460 14 P HA -0.011 nan 4.420 nan 0.000 0.269 14 P C 0.637 177.932 177.300 -0.008 0.000 1.209 14 P CA 0.129 63.190 63.100 -0.065 0.000 0.776 14 P CB 1.243 32.888 31.700 -0.091 0.000 0.876 15 E N 2.396 122.635 120.200 0.065 0.000 2.136 15 E HA -0.300 4.050 4.350 0.000 0.000 0.202 15 E C 1.812 178.440 176.600 0.046 0.000 1.019 15 E CA 2.081 58.528 56.400 0.077 0.000 0.819 15 E CB -0.393 29.383 29.700 0.126 0.000 0.739 15 E HN 0.548 nan 8.360 nan 0.000 0.458 16 A N 0.615 123.457 122.820 0.036 0.000 1.969 16 A HA -0.188 4.132 4.320 0.000 0.000 0.218 16 A C 1.879 179.490 177.584 0.045 0.000 1.169 16 A CA 1.462 53.522 52.037 0.038 0.000 0.635 16 A CB -0.366 18.650 19.000 0.027 0.000 0.810 16 A HN 0.327 nan 8.150 nan 0.000 0.445 17 E N -0.291 119.929 120.200 0.034 0.000 2.106 17 E HA -0.116 4.234 4.350 0.000 0.000 0.192 17 E C 1.838 178.550 176.600 0.186 0.000 0.984 17 E CA 1.094 57.541 56.400 0.079 0.000 0.806 17 E CB -0.244 29.454 29.700 -0.003 0.000 0.750 17 E HN 0.710 nan 8.360 nan 0.000 0.458 18 I N 1.189 121.827 120.570 0.114 0.000 2.202 18 I HA -0.266 3.904 4.170 0.000 0.000 0.242 18 I C 2.611 178.771 176.117 0.072 0.000 1.091 18 I CA 1.038 62.406 61.300 0.114 0.000 1.368 18 I CB -0.234 37.670 38.000 -0.160 0.000 1.058 18 I HN 0.011 nan 8.210 nan 0.000 0.410 19 K N 1.352 121.789 120.400 0.062 0.000 2.044 19 K HA -0.249 4.072 4.320 0.000 0.000 0.210 19 K C 2.199 178.839 176.600 0.067 0.000 1.049 19 K CA 1.819 58.151 56.287 0.075 0.000 0.927 19 K CB -0.153 32.390 32.500 0.072 0.000 0.713 19 K HN 0.320 nan 8.250 nan 0.000 0.443 20 A N 1.072 123.932 122.820 0.067 0.000 1.877 20 A HA -0.187 4.134 4.320 0.000 0.000 0.216 20 A C 2.115 179.722 177.584 0.037 0.000 1.186 20 A CA 1.754 53.824 52.037 0.055 0.000 0.620 20 A CB -0.559 18.478 19.000 0.062 0.000 0.822 20 A HN 0.332 nan 8.150 nan 0.000 0.443 21 R N -0.063 120.458 120.500 0.035 0.000 2.073 21 R HA -0.086 4.254 4.340 0.000 0.000 0.234 21 R C 1.840 178.107 176.300 -0.055 0.000 1.134 21 R CA 1.723 57.773 56.100 -0.084 0.000 0.952 21 R CB -0.496 29.598 30.300 -0.344 0.000 0.850 21 R HN 0.464 nan 8.270 nan 0.000 0.433 22 I N 0.788 121.367 120.570 0.015 0.000 2.208 22 I HA -0.243 3.927 4.170 0.000 0.000 0.245 22 I C 2.271 178.408 176.117 0.034 0.000 1.097 22 I CA 1.676 63.022 61.300 0.077 0.000 1.363 22 I CB -1.587 36.497 38.000 0.140 0.000 1.051 22 I HN 0.302 nan 8.210 nan 0.000 0.413 23 A N 0.234 123.071 122.820 0.028 0.000 1.902 23 A HA -0.211 4.109 4.320 0.000 0.000 0.217 23 A C 2.333 179.920 177.584 0.006 0.000 1.181 23 A CA 1.576 53.624 52.037 0.018 0.000 0.623 23 A CB -0.485 18.529 19.000 0.024 0.000 0.818 23 A HN 0.333 nan 8.150 nan 0.000 0.443 24 E N 0.209 120.410 120.200 0.002 0.000 2.031 24 E HA -0.149 4.201 4.350 0.000 0.000 0.193 24 E C 2.087 178.690 176.600 0.005 0.000 0.994 24 E CA 1.175 57.577 56.400 0.003 0.000 0.800 24 E CB -0.482 29.213 29.700 -0.008 0.000 0.752 24 E HN 0.631 nan 8.360 nan 0.000 0.447 25 L N -0.086 121.136 121.223 -0.002 0.000 2.043 25 L HA -0.214 4.126 4.340 0.000 0.000 0.212 25 L C 2.529 179.357 176.870 -0.070 0.000 1.075 25 L CA 1.488 56.325 54.840 -0.006 0.000 0.752 25 L CB -0.919 41.149 42.059 0.015 0.000 0.891 25 L HN 0.231 nan 8.230 nan 0.000 0.432 26 G N -0.361 108.404 108.800 -0.059 0.000 2.491 26 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 26 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 26 G C 1.706 176.573 174.900 -0.055 0.000 1.180 26 G CA 0.741 45.794 45.100 -0.078 0.000 0.774 26 G HN 0.273 nan 8.290 nan 0.000 0.562 27 R N -0.002 120.487 120.500 -0.019 0.000 2.094 27 R HA -0.121 4.219 4.340 0.000 0.000 0.239 27 R C 2.926 179.236 176.300 0.016 0.000 1.137 27 R CA 1.861 57.963 56.100 0.002 0.000 0.943 27 R CB -0.444 29.864 30.300 0.013 0.000 0.850 27 R HN 0.500 nan 8.270 nan 0.000 0.433 28 Q N 0.302 120.124 119.800 0.037 0.000 2.002 28 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 28 Q C 2.285 178.338 176.000 0.088 0.000 0.988 28 Q CA 1.697 57.568 55.803 0.113 0.000 0.843 28 Q CB -0.263 28.613 28.738 0.231 0.000 0.908 28 Q HN 0.386 nan 8.270 nan 0.000 0.420 29 I N 0.566 121.065 120.570 -0.117 0.000 2.194 29 I HA -0.311 3.859 4.170 0.000 0.000 0.246 29 I C 2.302 178.446 176.117 0.045 0.000 1.093 29 I CA 1.303 62.474 61.300 -0.215 0.000 1.355 29 I CB -0.522 37.198 38.000 -0.466 0.000 1.046 29 I HN 0.278 nan 8.210 nan 0.000 0.413 30 T N -0.232 114.319 114.554 -0.005 0.000 2.674 30 T HA -0.241 4.110 4.350 0.000 0.000 0.265 30 T C 1.813 176.551 174.700 0.064 0.000 1.039 30 T CA 1.695 63.813 62.100 0.030 0.000 1.150 30 T CB -0.279 68.592 68.868 0.005 0.000 0.864 30 T HN 0.263 nan 8.240 nan 0.000 0.427 31 E N 0.822 121.050 120.200 0.046 0.000 2.160 31 E HA -0.147 4.203 4.350 0.000 0.000 0.195 31 E C 2.202 178.812 176.600 0.016 0.000 0.991 31 E CA 1.055 57.475 56.400 0.034 0.000 0.810 31 E CB -0.110 29.610 29.700 0.033 0.000 0.742 31 E HN 0.224 nan 8.360 nan 0.000 0.466 32 R N -1.285 119.227 120.500 0.020 0.000 2.115 32 R HA -0.056 4.284 4.340 0.000 0.000 0.226 32 R C 0.982 177.084 176.300 -0.331 0.000 1.100 32 R CA 1.412 57.425 56.100 -0.145 0.000 0.980 32 R CB -0.165 30.055 30.300 -0.134 0.000 0.875 32 R HN 0.300 nan 8.270 nan 0.000 0.445 33 Y N -0.230 120.071 120.300 0.002 0.000 2.453 33 Y HA 0.202 4.752 4.550 0.000 0.000 0.247 33 Y C 1.335 177.230 175.900 -0.008 0.000 1.124 33 Y CA -0.098 57.997 58.100 -0.007 0.000 1.243 33 Y CB 0.164 38.605 38.460 -0.033 0.000 1.213 33 Y HN 0.046 nan 8.280 nan 0.000 0.523 34 K N 0.000 120.470 120.400 0.117 0.000 2.286 34 K HA -0.182 4.138 4.320 0.000 0.000 0.203 34 K C 0.037 176.668 176.600 0.052 0.000 1.045 34 K CA 2.162 58.492 56.287 0.072 0.000 0.935 34 K CB -0.081 32.447 32.500 0.046 0.000 0.737 34 K HN 0.171 nan 8.250 nan 0.000 0.460 35 D N 0.278 120.703 120.400 0.042 0.000 2.433 35 D HA 0.020 4.660 4.640 0.000 0.000 0.211 35 D C 1.275 177.594 176.300 0.033 0.000 1.114 35 D CA 0.094 54.111 54.000 0.028 0.000 0.837 35 D CB 0.718 41.524 40.800 0.010 0.000 0.984 35 D HN 0.212 nan 8.370 nan 0.000 0.505 36 S N 0.099 115.833 115.700 0.057 0.000 2.359 36 S HA -0.100 4.370 4.470 0.000 0.000 0.224 36 S C 1.885 176.516 174.600 0.051 0.000 1.035 36 S CA 2.553 60.792 58.200 0.064 0.000 1.018 36 S CB -0.085 63.193 63.200 0.130 0.000 0.876 36 S HN 0.457 nan 8.310 nan 0.000 0.448 37 G N -0.040 108.791 108.800 0.051 0.000 2.579 37 G HA2 -0.266 3.695 3.960 0.000 0.000 0.222 37 G HA3 -0.266 3.695 3.960 0.000 0.000 0.222 37 G C 0.433 175.354 174.900 0.035 0.000 1.201 37 G CA 0.433 45.555 45.100 0.036 0.000 0.710 37 G HN 0.766 nan 8.290 nan 0.000 0.516 38 S N 1.959 117.684 115.700 0.042 0.000 2.589 38 S HA 0.431 4.901 4.470 0.000 0.000 0.265 38 S C 0.180 174.799 174.600 0.032 0.000 1.342 38 S CA -0.176 58.045 58.200 0.035 0.000 1.005 38 S CB 0.677 63.901 63.200 0.040 0.000 0.909 38 S HN 0.467 nan 8.310 nan 0.000 0.555 39 D N 1.080 121.491 120.400 0.019 0.000 2.400 39 D HA 0.250 4.890 4.640 0.000 0.000 0.238 39 D C -0.031 176.269 176.300 -0.001 0.000 1.157 39 D CA 0.417 54.423 54.000 0.009 0.000 0.889 39 D CB 0.346 41.148 40.800 0.002 0.000 1.199 39 D HN 0.381 nan 8.370 nan 0.000 0.436 40 M N 1.519 121.111 119.600 -0.013 0.000 2.518 40 M HA 0.507 4.987 4.480 0.000 0.000 0.300 40 M C -1.918 174.354 176.300 -0.047 0.000 1.175 40 M CA -0.856 54.406 55.300 -0.064 0.000 0.890 40 M CB 2.167 34.691 32.600 -0.126 0.000 1.710 40 M HN 0.154 nan 8.290 nan 0.000 0.453 41 V N 6.110 125.963 119.914 -0.101 0.000 2.777 41 V HA 0.528 4.649 4.120 0.000 0.000 0.306 41 V C -1.753 174.250 176.094 -0.153 0.000 1.112 41 V CA -0.655 61.595 62.300 -0.083 0.000 0.917 41 V CB 2.277 34.060 31.823 -0.066 0.000 1.018 41 V HN 0.908 nan 8.190 nan 0.000 0.426 42 L N 6.779 127.907 121.223 -0.157 0.000 2.275 42 L HA 0.605 4.945 4.340 0.000 0.000 0.288 42 L C -0.505 176.222 176.870 -0.238 0.000 1.046 42 L CA -0.782 53.922 54.840 -0.227 0.000 0.805 42 L CB 1.612 43.509 42.059 -0.269 0.000 1.193 42 L HN 0.428 nan 8.230 nan 0.000 0.426 43 V N 2.536 122.330 119.914 -0.201 0.000 2.328 43 V HA 0.462 4.582 4.120 0.000 0.000 0.278 43 V C 0.722 176.706 176.094 -0.183 0.000 1.021 43 V CA -0.484 61.695 62.300 -0.202 0.000 0.838 43 V CB 1.364 33.127 31.823 -0.101 0.000 0.999 43 V HN 0.900 nan 8.190 nan 0.000 0.447 44 G N 4.431 113.046 108.800 -0.308 0.000 2.400 44 G HA2 0.587 4.548 3.960 0.000 0.000 0.301 44 G HA3 0.587 4.548 3.960 0.000 0.000 0.301 44 G C -1.022 173.961 174.900 0.139 0.000 1.154 44 G CA -0.545 44.508 45.100 -0.079 0.000 0.852 44 G HN 0.463 nan 8.290 nan 0.000 0.511 45 L N 2.450 123.778 121.223 0.176 0.000 2.262 45 L HA 0.313 4.653 4.340 0.000 0.000 0.288 45 L C 0.072 177.072 176.870 0.216 0.000 1.035 45 L CA -0.665 54.280 54.840 0.175 0.000 0.820 45 L CB 1.045 43.179 42.059 0.124 0.000 1.204 45 L HN 0.226 nan 8.230 nan 0.000 0.424 46 L N 3.156 124.513 121.223 0.223 0.000 2.467 46 L HA 0.158 4.498 4.340 0.000 0.000 0.270 46 L C 1.599 178.546 176.870 0.129 0.000 1.205 46 L CA 0.538 55.482 54.840 0.174 0.000 0.828 46 L CB 0.189 42.306 42.059 0.096 0.000 1.101 46 L HN 0.566 nan 8.230 nan 0.000 0.479 47 R N 0.829 121.403 120.500 0.124 0.000 2.123 47 R HA 0.101 4.441 4.340 0.000 0.000 0.209 47 R C 1.871 178.337 176.300 0.275 0.000 1.078 47 R CA 0.937 57.129 56.100 0.152 0.000 1.028 47 R CB -0.461 29.898 30.300 0.098 0.000 0.939 47 R HN 0.916 nan 8.270 nan 0.000 0.463 48 G N -0.316 108.602 108.800 0.196 0.000 2.562 48 G HA2 -0.328 3.632 3.960 0.000 0.000 0.223 48 G HA3 -0.328 3.632 3.960 0.000 0.000 0.223 48 G C 1.186 176.152 174.900 0.110 0.000 1.102 48 G CA 1.434 46.626 45.100 0.153 0.000 0.742 48 G HN 0.501 nan 8.290 nan 0.000 0.587 49 S N 0.298 116.105 115.700 0.178 0.000 2.556 49 S HA 0.169 4.639 4.470 0.000 0.000 0.216 49 S C 1.816 176.507 174.600 0.151 0.000 0.970 49 S CA 0.438 58.747 58.200 0.182 0.000 0.912 49 S CB -0.417 62.935 63.200 0.254 0.000 0.790 49 S HN 0.564 nan 8.310 nan 0.000 0.504 50 F N 1.501 121.527 119.950 0.126 0.000 2.126 50 F HA 0.018 4.546 4.527 0.000 0.000 0.299 50 F C 2.098 177.915 175.800 0.028 0.000 1.096 50 F CA 1.349 59.410 58.000 0.102 0.000 1.255 50 F CB -0.524 38.443 39.000 -0.056 0.000 0.997 50 F HN 0.278 nan 8.300 nan 0.000 0.479 51 M N -0.623 118.222 119.600 -1.259 0.000 2.123 51 M HA -0.063 4.417 4.480 0.000 0.000 0.263 51 M C 2.225 178.204 176.300 -0.536 0.000 1.069 51 M CA 1.616 56.314 55.300 -1.003 0.000 1.133 51 M CB -0.468 31.290 32.600 -1.403 0.000 1.356 51 M HN 0.286 nan 8.290 nan 0.000 0.415 52 F N 1.195 120.818 119.950 -0.544 0.000 2.120 52 F HA -0.282 4.245 4.527 0.000 0.000 0.300 52 F C 2.090 177.880 175.800 -0.016 0.000 1.095 52 F CA 2.019 59.972 58.000 -0.078 0.000 1.249 52 F CB -0.665 38.392 39.000 0.095 0.000 0.995 52 F HN 0.252 nan 8.300 nan 0.000 0.480 53 M N 0.939 120.424 119.600 -0.192 0.000 2.086 53 M HA -0.038 4.442 4.480 0.000 0.000 0.261 53 M C 2.318 178.543 176.300 -0.125 0.000 1.067 53 M CA 2.221 57.388 55.300 -0.222 0.000 1.116 53 M CB -1.211 31.399 32.600 0.017 0.000 1.348 53 M HN 0.151 nan 8.290 nan 0.000 0.407 54 A N 0.102 122.909 122.820 -0.021 0.000 1.873 54 A HA -0.226 4.095 4.320 0.000 0.000 0.218 54 A C 1.917 179.496 177.584 -0.008 0.000 1.193 54 A CA 2.369 54.417 52.037 0.019 0.000 0.629 54 A CB -1.289 17.737 19.000 0.044 0.000 0.826 54 A HN 0.628 nan 8.150 nan 0.000 0.447 55 D N -0.747 119.649 120.400 -0.008 0.000 2.149 55 D HA -0.068 4.572 4.640 0.000 0.000 0.201 55 D C 1.865 178.155 176.300 -0.015 0.000 0.972 55 D CA 1.099 55.126 54.000 0.045 0.000 0.835 55 D CB -0.431 40.479 40.800 0.184 0.000 0.966 55 D HN 0.352 nan 8.370 nan 0.000 0.476 56 L N 1.287 122.422 121.223 -0.146 0.000 2.027 56 L HA -0.144 4.196 4.340 0.000 0.000 0.206 56 L C 2.550 179.317 176.870 -0.173 0.000 1.074 56 L CA 1.565 56.262 54.840 -0.239 0.000 0.745 56 L CB -0.534 41.160 42.059 -0.609 0.000 0.898 56 L HN 0.263 nan 8.230 nan 0.000 0.433 57 C N -1.117 118.104 119.300 -0.132 0.000 2.419 57 C HA -0.074 4.386 4.460 0.000 0.000 0.281 57 C C 2.638 177.666 174.990 0.063 0.000 1.336 57 C CA 0.591 59.615 59.018 0.010 0.000 1.770 57 C CB -1.526 26.286 27.740 0.120 0.000 1.929 57 C HN 0.500 nan 8.230 nan 0.000 0.509 58 R N 0.995 121.503 120.500 0.014 0.000 2.115 58 R HA 0.002 4.342 4.340 0.000 0.000 0.230 58 R C 2.201 178.511 176.300 0.016 0.000 1.111 58 R CA 1.347 57.459 56.100 0.021 0.000 0.976 58 R CB -0.229 30.082 30.300 0.018 0.000 0.870 58 R HN 0.603 nan 8.270 nan 0.000 0.445 59 E N 0.126 120.322 120.200 -0.007 0.000 2.481 59 E HA 0.013 4.363 4.350 0.000 0.000 0.195 59 E C -0.218 176.362 176.600 -0.033 0.000 1.047 59 E CA 0.282 56.673 56.400 -0.015 0.000 0.867 59 E CB 0.452 30.139 29.700 -0.021 0.000 0.858 59 E HN 0.032 nan 8.360 nan 0.000 0.513 60 V N 3.414 123.303 119.914 -0.042 0.000 2.372 60 V HA 0.023 4.144 4.120 0.000 0.000 0.261 60 V C 0.790 176.895 176.094 0.018 0.000 1.055 60 V CA -0.075 62.176 62.300 -0.082 0.000 0.930 60 V CB 1.049 32.708 31.823 -0.274 0.000 1.031 60 V HN 0.023 nan 8.190 nan 0.000 0.479 61 Q N 3.826 123.630 119.800 0.006 0.000 2.414 61 Q HA 0.178 4.519 4.340 0.000 0.000 0.286 61 Q C -0.162 175.864 176.000 0.043 0.000 0.941 61 Q CA 0.086 55.906 55.803 0.030 0.000 0.951 61 Q CB 0.513 29.261 28.738 0.018 0.000 1.188 61 Q HN 0.748 nan 8.270 nan 0.000 0.418 62 V N -3.304 116.655 119.914 0.075 0.000 2.733 62 V HA 0.490 4.610 4.120 0.000 0.000 0.306 62 V C -0.084 176.113 176.094 0.172 0.000 1.084 62 V CA -1.086 61.263 62.300 0.082 0.000 0.905 62 V CB 2.125 33.976 31.823 0.047 0.000 1.010 62 V HN 0.126 nan 8.190 nan 0.000 0.424 63 S N 5.360 121.112 115.700 0.088 0.000 2.629 63 S HA 0.255 4.725 4.470 0.000 0.000 0.302 63 S C -0.015 174.636 174.600 0.085 0.000 1.244 63 S CA 0.451 58.675 58.200 0.040 0.000 1.098 63 S CB -0.818 62.383 63.200 0.002 0.000 0.858 63 S HN 1.487 nan 8.310 nan 0.000 0.502 64 H N 1.685 120.710 119.070 -0.075 0.000 2.990 64 H HA 0.653 5.209 4.556 0.000 0.000 0.343 64 H C -0.839 174.436 175.328 -0.089 0.000 1.270 64 H CA -1.063 54.927 56.048 -0.097 0.000 1.118 64 H CB 0.936 30.611 29.762 -0.145 0.000 1.861 64 H HN 0.530 nan 8.280 nan 0.000 0.544 65 E N 0.429 120.620 120.200 -0.015 0.000 2.232 65 E HA 0.515 4.866 4.350 0.000 0.000 0.264 65 E C -1.353 175.224 176.600 -0.039 0.000 0.973 65 E CA -0.918 55.439 56.400 -0.072 0.000 0.849 65 E CB 1.867 31.539 29.700 -0.046 0.000 1.198 65 E HN 0.454 nan 8.360 nan 0.000 0.407 66 V N 3.278 123.144 119.914 -0.082 0.000 2.443 66 V HA 0.403 4.523 4.120 0.000 0.000 0.293 66 V C -0.733 175.241 176.094 -0.200 0.000 1.021 66 V CA -0.846 61.365 62.300 -0.148 0.000 0.848 66 V CB 1.524 33.273 31.823 -0.123 0.000 0.998 66 V HN 0.688 nan 8.190 nan 0.000 0.424 67 D N 2.456 122.667 120.400 -0.315 0.000 2.423 67 D HA 0.675 5.315 4.640 0.000 0.000 0.235 67 D C -1.418 174.588 176.300 -0.491 0.000 1.011 67 D CA -0.253 53.614 54.000 -0.222 0.000 0.963 67 D CB 2.478 43.224 40.800 -0.089 0.000 1.349 67 D HN 0.229 nan 8.370 nan 0.000 0.508 68 F N 0.528 120.484 119.950 0.010 0.000 2.588 68 F HA 0.544 5.071 4.527 0.000 0.000 0.314 68 F C 0.233 176.044 175.800 0.018 0.000 1.069 68 F CA -0.843 57.169 58.000 0.019 0.000 0.931 68 F CB 2.147 41.162 39.000 0.025 0.000 1.260 68 F HN 0.091 nan 8.300 nan 0.000 0.465 69 M N 1.614 121.343 119.600 0.216 0.000 2.531 69 M HA 0.612 5.093 4.480 0.000 0.000 0.286 69 M C -1.523 174.855 176.300 0.131 0.000 1.232 69 M CA -0.316 55.062 55.300 0.130 0.000 0.877 69 M CB 2.610 35.257 32.600 0.078 0.000 1.726 69 M HN 0.634 nan 8.290 nan 0.000 0.463 70 T N 2.262 116.871 114.554 0.092 0.000 3.050 70 T HA 0.826 5.176 4.350 0.000 0.000 0.310 70 T C -1.462 173.273 174.700 0.059 0.000 0.978 70 T CA -0.372 61.776 62.100 0.080 0.000 1.013 70 T CB 0.827 69.734 68.868 0.066 0.000 1.000 70 T HN 0.856 nan 8.240 nan 0.000 0.447 71 A N 3.755 126.611 122.820 0.060 0.000 2.340 71 A HA 0.861 5.181 4.320 0.000 0.000 0.331 71 A C 0.664 178.276 177.584 0.047 0.000 1.140 71 A CA -0.564 51.502 52.037 0.049 0.000 0.801 71 A CB 1.245 20.274 19.000 0.047 0.000 1.234 71 A HN 1.318 nan 8.150 nan 0.000 0.469 83 D N 2.210 122.621 120.400 0.018 0.000 2.341 83 D HA 0.171 4.811 4.640 0.000 0.000 0.245 83 D C -0.115 176.197 176.300 0.021 0.000 1.106 83 D CA -0.076 53.935 54.000 0.018 0.000 0.905 83 D CB 1.057 41.867 40.800 0.016 0.000 1.202 83 D HN -0.030 nan 8.370 nan 0.000 0.426 84 L N 2.344 123.580 121.223 0.022 0.000 2.268 84 L HA 0.248 4.588 4.340 0.000 0.000 0.289 84 L C -0.379 176.506 176.870 0.025 0.000 1.064 84 L CA -0.342 54.514 54.840 0.026 0.000 0.824 84 L CB -0.089 41.986 42.059 0.027 0.000 1.202 84 L HN 0.162 nan 8.230 nan 0.000 0.433 85 K N 5.548 125.963 120.400 0.025 0.000 2.156 85 K HA 0.495 4.815 4.320 0.000 0.000 0.250 85 K C -0.819 175.797 176.600 0.027 0.000 0.955 85 K CA -0.978 55.324 56.287 0.023 0.000 0.855 85 K CB 2.114 34.626 32.500 0.020 0.000 1.101 85 K HN 0.422 nan 8.250 nan 0.000 0.434 86 I N 4.411 124.996 120.570 0.025 0.000 2.294 86 I HA 0.012 4.182 4.170 0.000 0.000 0.295 86 I C 1.112 177.245 176.117 0.026 0.000 1.098 86 I CA 0.235 61.552 61.300 0.028 0.000 1.277 86 I CB -0.277 37.739 38.000 0.026 0.000 1.434 86 I HN 0.618 nan 8.210 nan 0.000 0.498 87 L N 4.481 125.722 121.223 0.029 0.000 2.240 87 L HA -0.035 4.305 4.340 0.000 0.000 0.211 87 L C 0.739 177.623 176.870 0.024 0.000 1.106 87 L CA 0.956 55.811 54.840 0.024 0.000 0.793 87 L CB -0.354 41.720 42.059 0.025 0.000 0.927 87 L HN 0.472 nan 8.230 nan 0.000 0.446 88 K N -0.013 120.406 120.400 0.032 0.000 2.651 88 K HA 0.237 4.557 4.320 0.000 0.000 0.259 88 K C -1.327 175.299 176.600 0.045 0.000 1.017 88 K CA -0.340 55.968 56.287 0.035 0.000 0.897 88 K CB 1.090 33.611 32.500 0.035 0.000 1.262 88 K HN -0.216 nan 8.250 nan 0.000 0.460 89 D N 2.314 122.737 120.400 0.038 0.000 2.433 89 D HA 0.229 4.870 4.640 0.000 0.000 0.255 89 D C 0.050 176.377 176.300 0.045 0.000 1.226 89 D CA -0.350 53.672 54.000 0.038 0.000 1.015 89 D CB 0.754 41.570 40.800 0.027 0.000 1.091 89 D HN 0.403 nan 8.370 nan 0.000 0.527 90 L N 1.234 122.480 121.223 0.038 0.000 2.476 90 L HA 0.034 4.375 4.340 0.000 0.000 0.264 90 L C 1.561 178.450 176.870 0.032 0.000 1.224 90 L CA 0.706 55.568 54.840 0.036 0.000 0.821 90 L CB 0.102 42.171 42.059 0.016 0.000 1.101 90 L HN 0.384 nan 8.230 nan 0.000 0.488 91 D N -0.739 119.681 120.400 0.033 0.000 2.388 91 D HA 0.033 4.673 4.640 0.000 0.000 0.208 91 D C 0.064 176.373 176.300 0.015 0.000 1.035 91 D CA 0.363 54.379 54.000 0.027 0.000 0.875 91 D CB 0.831 41.652 40.800 0.036 0.000 0.984 91 D HN 0.464 nan 8.370 nan 0.000 0.508 92 E N 1.342 121.548 120.200 0.009 0.000 2.222 92 E HA 0.236 4.586 4.350 0.000 0.000 0.272 92 E C -0.449 176.151 176.600 -0.001 0.000 0.982 92 E CA -0.448 55.952 56.400 -0.000 0.000 0.842 92 E CB 1.516 31.210 29.700 -0.010 0.000 1.144 92 E HN -0.051 nan 8.360 nan 0.000 0.397 93 D N 1.584 121.983 120.400 -0.001 0.000 2.225 93 D HA 0.182 4.822 4.640 0.000 0.000 0.248 93 D C 1.171 177.469 176.300 -0.003 0.000 1.096 93 D CA -0.224 53.776 54.000 -0.000 0.000 0.863 93 D CB 1.110 41.911 40.800 0.002 0.000 1.156 93 D HN 0.412 nan 8.370 nan 0.000 0.450 94 I N -1.025 119.544 120.570 -0.002 0.000 3.956 94 I HA 0.207 4.377 4.170 0.000 0.000 0.333 94 I C 0.945 177.063 176.117 0.002 0.000 1.302 94 I CA -0.481 60.816 61.300 -0.005 0.000 1.122 94 I CB 0.287 38.283 38.000 -0.007 0.000 1.013 94 I HN 0.007 nan 8.210 nan 0.000 0.405 95 R N 2.628 123.130 120.500 0.004 0.000 2.537 95 R HA 0.107 4.448 4.340 0.000 0.000 0.281 95 R C 1.253 177.558 176.300 0.009 0.000 0.988 95 R CA 1.432 57.536 56.100 0.007 0.000 1.077 95 R CB 0.100 30.404 30.300 0.007 0.000 0.932 95 R HN 0.612 nan 8.270 nan 0.000 0.409 96 G N 3.054 111.861 108.800 0.012 0.000 2.166 96 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 96 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 96 G C -0.331 174.580 174.900 0.018 0.000 0.986 96 G CA 0.860 45.969 45.100 0.015 0.000 0.683 96 G HN 0.584 nan 8.290 nan 0.000 0.527 97 K N 0.081 120.490 120.400 0.015 0.000 2.295 97 K HA 0.482 4.802 4.320 0.000 0.000 0.239 97 K C -0.956 175.656 176.600 0.021 0.000 0.991 97 K CA -1.066 55.229 56.287 0.013 0.000 0.845 97 K CB 1.299 33.797 32.500 -0.003 0.000 1.197 97 K HN 0.020 nan 8.250 nan 0.000 0.441 98 D N 1.647 122.060 120.400 0.022 0.000 2.312 98 D HA 0.177 4.817 4.640 0.000 0.000 0.252 98 D C -0.663 175.605 176.300 -0.053 0.000 1.150 98 D CA -0.108 53.917 54.000 0.042 0.000 0.870 98 D CB 1.491 42.355 40.800 0.107 0.000 1.153 98 D HN 0.021 nan 8.370 nan 0.000 0.457 99 V N 3.656 123.555 119.914 -0.024 0.000 2.448 99 V HA 0.307 4.427 4.120 0.000 0.000 0.295 99 V C 0.108 176.163 176.094 -0.065 0.000 1.025 99 V CA -0.826 61.436 62.300 -0.063 0.000 0.859 99 V CB 2.230 34.039 31.823 -0.024 0.000 0.988 99 V HN 0.381 nan 8.190 nan 0.000 0.431 100 L N 6.065 127.202 121.223 -0.144 0.000 2.294 100 L HA 0.584 4.924 4.340 0.000 0.000 0.283 100 L C -0.530 176.288 176.870 -0.086 0.000 1.015 100 L CA -0.502 54.267 54.840 -0.118 0.000 0.831 100 L CB 1.219 43.113 42.059 -0.275 0.000 1.217 100 L HN 0.576 nan 8.230 nan 0.000 0.420 101 I N 5.110 125.673 120.570 -0.011 0.000 2.471 101 I HA 0.127 4.297 4.170 0.000 0.000 0.286 101 I C -0.161 175.968 176.117 0.020 0.000 1.079 101 I CA -0.326 60.974 61.300 -0.001 0.000 1.398 101 I CB 1.454 39.476 38.000 0.037 0.000 1.403 101 I HN 0.246 nan 8.210 nan 0.000 0.530 102 V N 6.163 126.075 119.914 -0.003 0.000 2.347 102 V HA 0.314 4.435 4.120 0.000 0.000 0.280 102 V C -0.051 176.139 176.094 0.160 0.000 1.021 102 V CA -0.439 61.892 62.300 0.051 0.000 0.847 102 V CB 1.313 33.073 31.823 -0.105 0.000 0.990 102 V HN 0.670 nan 8.190 nan 0.000 0.444 103 E N 3.065 123.417 120.200 0.254 0.000 2.299 103 E HA 0.389 4.739 4.350 0.000 0.000 0.265 103 E C 0.385 177.129 176.600 0.240 0.000 0.911 103 E CA -0.597 55.930 56.400 0.211 0.000 0.789 103 E CB 1.812 31.592 29.700 0.132 0.000 1.246 103 E HN 0.620 nan 8.360 nan 0.000 0.427 104 D N 3.059 123.547 120.400 0.146 0.000 2.201 104 D HA 0.056 4.696 4.640 0.000 0.000 0.209 104 D C 0.719 176.993 176.300 -0.043 0.000 0.961 104 D CA 0.496 54.523 54.000 0.044 0.000 0.861 104 D CB 0.480 41.319 40.800 0.065 0.000 0.997 104 D HN 0.366 nan 8.370 nan 0.000 0.486 105 I N -0.779 119.791 120.570 0.001 0.000 2.841 105 I HA 0.396 4.566 4.170 0.000 0.000 0.298 105 I C -1.837 174.287 176.117 0.012 0.000 1.304 105 I CA -1.036 60.256 61.300 -0.014 0.000 1.019 105 I CB 2.471 40.452 38.000 -0.032 0.000 1.282 105 I HN -0.206 nan 8.210 nan 0.000 0.432 106 I N 6.713 127.289 120.570 0.009 0.000 2.466 106 I HA 0.385 4.555 4.170 0.000 0.000 0.289 106 I C -0.624 175.502 176.117 0.015 0.000 1.026 106 I CA -0.354 60.958 61.300 0.020 0.000 1.078 106 I CB 1.751 39.767 38.000 0.026 0.000 1.249 106 I HN 0.669 nan 8.210 nan 0.000 0.429 107 D N 2.946 123.358 120.400 0.020 0.000 3.106 107 D HA -0.032 4.608 4.640 0.000 0.000 0.216 107 D C 1.523 177.836 176.300 0.022 0.000 1.540 107 D CA 0.601 54.613 54.000 0.020 0.000 1.389 107 D CB -0.513 40.302 40.800 0.025 0.000 1.080 107 D HN 0.405 nan 8.370 nan 0.000 0.270 108 S N 0.202 115.918 115.700 0.026 0.000 2.359 108 S HA 0.127 4.597 4.470 0.000 0.000 0.224 108 S C 2.105 176.718 174.600 0.022 0.000 1.035 108 S CA 2.051 60.266 58.200 0.024 0.000 1.018 108 S CB -0.916 62.300 63.200 0.028 0.000 0.876 108 S HN 0.973 nan 8.310 nan 0.000 0.448 109 G N 1.406 110.221 108.800 0.025 0.000 2.195 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.224 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.224 109 G C 0.604 175.519 174.900 0.026 0.000 0.990 109 G CA 0.366 45.481 45.100 0.025 0.000 0.639 109 G HN 0.574 nan 8.290 nan 0.000 0.514 110 N N 0.252 118.967 118.700 0.026 0.000 2.084 110 N HA -0.069 4.671 4.740 0.000 0.000 0.190 110 N C 2.220 177.747 175.510 0.029 0.000 1.030 110 N CA 1.828 54.893 53.050 0.026 0.000 0.849 110 N CB -0.291 38.211 38.487 0.026 0.000 1.012 110 N HN 0.396 nan 8.380 nan 0.000 0.423 111 T N 1.906 116.481 114.554 0.034 0.000 2.643 111 T HA -0.076 4.274 4.350 0.000 0.000 0.264 111 T C 1.868 176.591 174.700 0.039 0.000 1.045 111 T CA 0.685 62.808 62.100 0.038 0.000 1.155 111 T CB -0.310 68.584 68.868 0.044 0.000 0.863 111 T HN 0.069 nan 8.240 nan 0.000 0.420 112 L N 1.304 122.552 121.223 0.041 0.000 2.079 112 L HA -0.100 4.240 4.340 0.000 0.000 0.210 112 L C 2.797 179.689 176.870 0.036 0.000 1.081 112 L CA 1.489 56.354 54.840 0.043 0.000 0.752 112 L CB -1.591 40.496 42.059 0.046 0.000 0.896 112 L HN 0.319 nan 8.230 nan 0.000 0.433 113 S N -0.606 115.112 115.700 0.031 0.000 2.359 113 S HA -0.214 4.256 4.470 0.000 0.000 0.223 113 S C 2.043 176.658 174.600 0.026 0.000 1.039 113 S CA 1.414 59.630 58.200 0.026 0.000 1.042 113 S CB 0.101 63.315 63.200 0.023 0.000 0.915 113 S HN 0.305 nan 8.310 nan 0.000 0.439 114 K N 0.717 121.133 120.400 0.027 0.000 2.031 114 K HA 0.067 4.387 4.320 0.000 0.000 0.205 114 K C 2.228 178.845 176.600 0.027 0.000 1.049 114 K CA 1.127 57.429 56.287 0.025 0.000 0.939 114 K CB -1.268 31.247 32.500 0.025 0.000 0.717 114 K HN 0.365 nan 8.250 nan 0.000 0.438 115 V N 1.625 121.558 119.914 0.031 0.000 2.324 115 V HA -0.277 3.843 4.120 0.000 0.000 0.250 115 V C 2.637 178.749 176.094 0.030 0.000 1.060 115 V CA 2.062 64.382 62.300 0.033 0.000 1.042 115 V CB -0.528 31.318 31.823 0.039 0.000 0.650 115 V HN 0.338 nan 8.190 nan 0.000 0.450 116 R N -0.131 120.387 120.500 0.031 0.000 2.081 116 R HA -0.182 4.158 4.340 0.000 0.000 0.235 116 R C 2.342 178.656 176.300 0.025 0.000 1.131 116 R CA 1.851 57.969 56.100 0.029 0.000 0.960 116 R CB -0.210 30.109 30.300 0.031 0.000 0.856 116 R HN 0.647 nan 8.270 nan 0.000 0.436 117 E N 0.309 120.522 120.200 0.023 0.000 2.038 117 E HA -0.232 4.118 4.350 0.000 0.000 0.195 117 E C 2.080 178.691 176.600 0.019 0.000 1.000 117 E CA 1.747 58.158 56.400 0.019 0.000 0.803 117 E CB -0.216 29.495 29.700 0.018 0.000 0.750 117 E HN 0.410 nan 8.360 nan 0.000 0.448 118 I N 1.198 121.780 120.570 0.020 0.000 2.151 118 I HA -0.319 3.851 4.170 0.000 0.000 0.243 118 I C 2.462 178.589 176.117 0.018 0.000 1.080 118 I CA 1.216 62.528 61.300 0.019 0.000 1.339 118 I CB -0.370 37.643 38.000 0.021 0.000 1.039 118 I HN 0.137 nan 8.210 nan 0.000 0.409 119 L N -0.348 120.887 121.223 0.019 0.000 2.093 119 L HA -0.168 4.172 4.340 0.000 0.000 0.208 119 L C 2.734 179.614 176.870 0.016 0.000 1.085 119 L CA 1.068 55.918 54.840 0.017 0.000 0.755 119 L CB -0.596 41.473 42.059 0.016 0.000 0.904 119 L HN 0.238 nan 8.230 nan 0.000 0.435 120 S N 0.387 116.098 115.700 0.018 0.000 2.383 120 S HA -0.151 4.319 4.470 0.000 0.000 0.229 120 S C 1.992 176.602 174.600 0.015 0.000 1.030 120 S CA 1.104 59.315 58.200 0.018 0.000 1.002 120 S CB -0.202 63.009 63.200 0.018 0.000 0.829 120 S HN 0.327 nan 8.310 nan 0.000 0.467 121 L N 0.559 121.791 121.223 0.014 0.000 2.191 121 L HA -0.043 4.297 4.340 0.000 0.000 0.212 121 L C 2.380 179.257 176.870 0.012 0.000 1.103 121 L CA 1.126 55.973 54.840 0.013 0.000 0.769 121 L CB -0.413 41.653 42.059 0.012 0.000 0.908 121 L HN 0.276 nan 8.230 nan 0.000 0.438 122 R N 0.248 120.755 120.500 0.012 0.000 2.313 122 R HA 0.035 4.375 4.340 0.000 0.000 0.199 122 R C -0.269 176.037 176.300 0.011 0.000 0.958 122 R CA -0.071 56.035 56.100 0.011 0.000 1.047 122 R CB -0.064 30.242 30.300 0.010 0.000 0.955 122 R HN 0.225 nan 8.270 nan 0.000 0.481 123 E N 0.780 120.987 120.200 0.012 0.000 2.291 123 E HA -0.145 4.205 4.350 0.000 0.000 0.181 123 E C -2.443 174.166 176.600 0.015 0.000 1.480 123 E CA -0.064 56.344 56.400 0.013 0.000 0.674 123 E CB -0.497 29.210 29.700 0.012 0.000 1.108 123 E HN 0.305 nan 8.360 nan 0.000 0.357 124 P HA 0.048 nan 4.420 nan 0.000 0.282 124 P C 0.379 177.695 177.300 0.027 0.000 1.259 124 P CA -0.484 62.628 63.100 0.020 0.000 0.826 124 P CB 1.415 33.127 31.700 0.019 0.000 1.064 125 K N 1.828 122.246 120.400 0.031 0.000 2.044 125 K HA -0.110 4.210 4.320 0.000 0.000 0.210 125 K C 0.560 177.191 176.600 0.051 0.000 1.049 125 K CA 1.931 58.242 56.287 0.039 0.000 0.927 125 K CB -0.444 32.084 32.500 0.047 0.000 0.713 125 K HN 0.677 nan 8.250 nan 0.000 0.443 126 S N -1.679 114.062 115.700 0.068 0.000 2.550 126 S HA 0.531 5.001 4.470 0.000 0.000 0.270 126 S C -1.169 173.486 174.600 0.092 0.000 1.145 126 S CA -1.202 57.051 58.200 0.088 0.000 0.852 126 S CB 1.346 64.625 63.200 0.132 0.000 1.119 126 S HN 0.074 nan 8.310 nan 0.000 0.465 127 L N 1.302 122.577 121.223 0.088 0.000 2.386 127 L HA 0.916 5.256 4.340 0.000 0.000 0.271 127 L C -0.359 176.575 176.870 0.108 0.000 0.993 127 L CA -0.516 54.373 54.840 0.080 0.000 0.819 127 L CB 1.867 43.957 42.059 0.052 0.000 1.294 127 L HN 1.192 nan 8.230 nan 0.000 0.414 128 A N 4.463 127.359 122.820 0.127 0.000 2.602 128 A HA 0.838 5.159 4.320 0.000 0.000 0.290 128 A C -1.612 176.063 177.584 0.152 0.000 1.114 128 A CA -0.500 51.637 52.037 0.167 0.000 0.683 128 A CB 1.752 20.936 19.000 0.307 0.000 1.281 128 A HN 0.558 nan 8.150 nan 0.000 0.416 129 I N -0.217 120.463 120.570 0.182 0.000 2.647 129 I HA 0.515 4.686 4.170 0.000 0.000 0.295 129 I C -1.014 175.262 176.117 0.264 0.000 1.078 129 I CA -0.537 60.862 61.300 0.166 0.000 1.048 129 I CB 2.122 40.190 38.000 0.113 0.000 1.239 129 I HN 0.667 nan 8.210 nan 0.000 0.421 130 C N 4.642 124.084 119.300 0.236 0.000 2.407 130 C HA 0.607 5.067 4.460 0.000 0.000 0.328 130 C C 0.019 175.199 174.990 0.317 0.000 1.137 130 C CA -0.137 59.063 59.018 0.304 0.000 1.390 130 C CB 0.456 28.312 27.740 0.194 0.000 1.989 130 C HN 0.876 nan 8.230 nan 0.000 0.432 131 T N 4.104 118.789 114.554 0.217 0.000 2.859 131 T HA 0.408 4.758 4.350 0.000 0.000 0.281 131 T C 0.785 175.407 174.700 -0.130 0.000 1.005 131 T CA -0.498 61.662 62.100 0.100 0.000 1.025 131 T CB 1.118 70.014 68.868 0.047 0.000 0.977 131 T HN 0.751 nan 8.240 nan 0.000 0.458 132 L N 5.096 125.999 121.223 -0.534 0.000 2.023 132 L HA 0.422 4.762 4.340 0.000 0.000 0.205 132 L C 0.267 176.967 176.870 -0.284 0.000 1.073 132 L CA 1.671 56.022 54.840 -0.814 0.000 0.745 132 L CB -0.300 41.092 42.059 -1.111 0.000 0.900 132 L HN 0.612 nan 8.230 nan 0.000 0.435 133 L N -0.255 120.871 121.223 -0.162 0.000 2.334 133 L HA 0.427 4.767 4.340 0.000 0.000 0.273 133 L C -1.224 175.633 176.870 -0.021 0.000 1.013 133 L CA -0.775 54.042 54.840 -0.038 0.000 0.816 133 L CB 1.633 43.669 42.059 -0.038 0.000 1.278 133 L HN 0.030 nan 8.230 nan 0.000 0.431 134 D N 1.078 121.483 120.400 0.008 0.000 2.788 134 D HA 0.247 4.887 4.640 0.000 0.000 0.247 134 D C -0.944 175.361 176.300 0.010 0.000 1.236 134 D CA -0.517 53.488 54.000 0.008 0.000 0.898 134 D CB 1.519 42.326 40.800 0.011 0.000 1.401 134 D HN 0.305 nan 8.370 nan 0.000 0.549 135 K N 5.035 125.439 120.400 0.006 0.000 2.598 135 K HA 0.238 4.558 4.320 0.000 0.000 0.226 135 K C -1.690 174.915 176.600 0.008 0.000 1.156 135 K CA -1.545 54.745 56.287 0.006 0.000 1.122 135 K CB 1.297 33.800 32.500 0.005 0.000 1.739 135 K HN 0.351 nan 8.250 nan 0.000 0.472 136 P HA -0.228 nan 4.420 nan 0.000 0.224 136 P C 0.895 178.199 177.300 0.006 0.000 1.142 136 P CA 1.242 64.346 63.100 0.007 0.000 0.778 136 P CB 0.223 31.926 31.700 0.005 0.000 0.764 137 S N -1.099 114.605 115.700 0.007 0.000 2.561 137 S HA 0.045 4.515 4.470 0.000 0.000 0.225 137 S C 1.674 176.280 174.600 0.009 0.000 0.977 137 S CA 0.064 58.268 58.200 0.006 0.000 0.926 137 S CB -0.551 62.653 63.200 0.005 0.000 0.769 137 S HN 0.175 nan 8.310 nan 0.000 0.533 138 R N -0.031 120.476 120.500 0.011 0.000 2.565 138 R HA 0.344 4.684 4.340 0.000 0.000 0.347 138 R C -0.231 176.078 176.300 0.015 0.000 1.010 138 R CA -0.486 55.623 56.100 0.014 0.000 1.126 138 R CB 0.351 30.663 30.300 0.020 0.000 1.331 138 R HN 0.135 nan 8.270 nan 0.000 0.552 139 R N 1.689 122.196 120.500 0.012 0.000 2.537 139 R HA -0.017 4.323 4.340 0.000 0.000 0.280 139 R C 0.443 176.750 176.300 0.011 0.000 1.058 139 R CA 0.833 56.940 56.100 0.012 0.000 1.057 139 R CB 0.427 30.733 30.300 0.009 0.000 0.973 139 R HN 0.233 nan 8.270 nan 0.000 0.438 140 E N 1.406 121.614 120.200 0.013 0.000 2.676 140 E HA 0.172 4.523 4.350 0.000 0.000 0.225 140 E C -0.706 175.900 176.600 0.011 0.000 0.944 140 E CA -0.158 56.249 56.400 0.012 0.000 1.156 140 E CB 1.173 30.881 29.700 0.013 0.000 1.117 140 E HN 0.118 nan 8.360 nan 0.000 0.523 141 V N 2.211 122.132 119.914 0.012 0.000 2.686 141 V HA 0.162 4.282 4.120 0.000 0.000 0.306 141 V C -0.949 175.151 176.094 0.010 0.000 1.065 141 V CA -1.179 61.128 62.300 0.012 0.000 0.894 141 V CB 1.972 33.804 31.823 0.015 0.000 1.004 141 V HN 0.170 nan 8.190 nan 0.000 0.424 142 N N 3.937 122.642 118.700 0.008 0.000 2.431 142 N HA 0.351 5.091 4.740 0.000 0.000 0.265 142 N C -1.006 174.508 175.510 0.007 0.000 1.184 142 N CA 0.255 53.308 53.050 0.005 0.000 0.943 142 N CB 1.338 39.826 38.487 0.003 0.000 1.080 142 N HN 0.509 nan 8.380 nan 0.000 0.477 143 V N 4.786 124.705 119.914 0.008 0.000 2.733 143 V HA 0.559 4.679 4.120 0.000 0.000 0.306 143 V C -2.523 173.576 176.094 0.008 0.000 1.084 143 V CA -1.874 60.432 62.300 0.011 0.000 0.905 143 V CB 1.845 33.679 31.823 0.018 0.000 1.010 143 V HN 0.718 nan 8.190 nan 0.000 0.424 144 P HA 0.328 nan 4.420 nan 0.000 0.271 144 P C -1.195 176.110 177.300 0.008 0.000 1.233 144 P CA 0.048 63.147 63.100 -0.001 0.000 0.764 144 P CB 0.800 32.500 31.700 0.001 0.000 0.825 145 V N 4.236 124.146 119.914 -0.007 0.000 2.357 145 V HA 0.104 4.224 4.120 0.000 0.000 0.281 145 V C 0.794 176.859 176.094 -0.049 0.000 1.015 145 V CA -0.296 62.009 62.300 0.008 0.000 0.827 145 V CB 1.278 33.111 31.823 0.016 0.000 1.018 145 V HN 0.393 nan 8.190 nan 0.000 0.432 146 E N 3.054 123.211 120.200 -0.072 0.000 2.274 146 E HA 0.115 4.465 4.350 0.000 0.000 0.194 146 E C -0.389 175.800 176.600 -0.685 0.000 0.996 146 E CA 1.163 57.350 56.400 -0.354 0.000 0.840 146 E CB 0.098 29.588 29.700 -0.350 0.000 0.772 146 E HN 0.623 nan 8.360 nan 0.000 0.491 147 F N -0.148 119.820 119.950 0.030 0.000 2.557 147 F HA 0.478 5.005 4.527 0.000 0.000 0.316 147 F C -0.446 175.362 175.800 0.013 0.000 1.141 147 F CA -0.860 57.155 58.000 0.025 0.000 0.922 147 F CB 1.637 40.668 39.000 0.052 0.000 1.194 147 F HN -0.280 nan 8.300 nan 0.000 0.443 148 I N 1.905 122.550 120.570 0.125 0.000 2.499 148 I HA 0.350 4.520 4.170 0.000 0.000 0.288 148 I C 0.760 176.835 176.117 -0.070 0.000 1.048 148 I CA -0.575 60.741 61.300 0.027 0.000 1.062 148 I CB 2.112 40.110 38.000 -0.004 0.000 1.238 148 I HN 0.825 nan 8.210 nan 0.000 0.426 149 G N 5.828 114.518 108.800 -0.183 0.000 2.404 149 G HA2 0.054 4.014 3.960 0.000 0.000 0.213 149 G HA3 0.054 4.014 3.960 0.000 0.000 0.213 149 G C 0.058 174.487 174.900 -0.785 0.000 1.189 149 G CA 0.887 45.686 45.100 -0.502 0.000 0.796 149 G HN 0.380 nan 8.290 nan 0.000 0.532 150 F N -0.403 119.502 119.950 -0.076 0.000 2.581 150 F HA 0.589 5.116 4.527 0.000 0.000 0.311 150 F C -0.256 175.509 175.800 -0.059 0.000 1.113 150 F CA -1.101 56.858 58.000 -0.067 0.000 0.935 150 F CB 2.272 41.217 39.000 -0.091 0.000 1.232 150 F HN -0.205 nan 8.300 nan 0.000 0.445 151 S N 3.869 119.665 115.700 0.160 0.000 2.462 151 S HA 0.857 5.327 4.470 0.000 0.000 0.294 151 S C -0.492 174.146 174.600 0.062 0.000 1.144 151 S CA -0.552 57.693 58.200 0.074 0.000 1.088 151 S CB 0.583 63.810 63.200 0.045 0.000 1.009 151 S HN 0.525 nan 8.310 nan 0.000 0.484 152 I N 0.549 121.135 120.570 0.027 0.000 3.074 152 I HA 0.720 4.890 4.170 0.000 0.000 0.310 152 I C -2.988 173.122 176.117 -0.010 0.000 1.153 152 I CA -3.128 58.169 61.300 -0.004 0.000 0.993 152 I CB 1.407 39.390 38.000 -0.028 0.000 1.237 152 I HN 0.304 nan 8.210 nan 0.000 0.443 153 P HA 0.094 nan 4.420 nan 0.000 0.273 153 P C -1.038 176.256 177.300 -0.010 0.000 1.250 153 P CA -0.034 63.057 63.100 -0.015 0.000 0.793 153 P CB 0.342 32.029 31.700 -0.021 0.000 1.011 154 D N 1.430 121.829 120.400 -0.001 0.000 2.551 154 D HA 0.033 4.673 4.640 0.000 0.000 0.223 154 D C -0.395 175.915 176.300 0.017 0.000 1.144 154 D CA 0.130 54.136 54.000 0.009 0.000 1.025 154 D CB -0.353 40.456 40.800 0.015 0.000 1.085 154 D HN 0.117 nan 8.370 nan 0.000 0.506 155 E N 1.050 121.255 120.200 0.008 0.000 2.232 155 E HA 0.214 4.564 4.350 0.000 0.000 0.264 155 E C -0.564 176.066 176.600 0.050 0.000 0.973 155 E CA -0.967 55.444 56.400 0.019 0.000 0.849 155 E CB 1.240 30.930 29.700 -0.016 0.000 1.198 155 E HN 0.257 nan 8.360 nan 0.000 0.407 156 F N 2.579 122.475 119.950 -0.091 0.000 2.368 156 F HA 0.163 4.690 4.527 0.000 0.000 0.362 156 F C -0.140 175.591 175.800 -0.115 0.000 1.137 156 F CA -0.832 57.099 58.000 -0.117 0.000 1.161 156 F CB 0.172 39.060 39.000 -0.188 0.000 1.265 156 F HN 0.090 nan 8.300 nan 0.000 0.530 157 V N 5.826 125.448 119.914 -0.487 0.000 2.644 157 V HA 0.853 4.973 4.120 0.000 0.000 0.295 157 V C -0.372 175.438 176.094 -0.473 0.000 1.053 157 V CA -0.376 61.701 62.300 -0.372 0.000 0.987 157 V CB 0.938 32.624 31.823 -0.228 0.000 1.006 157 V HN 0.709 nan 8.190 nan 0.000 0.472 158 V N 0.098 119.846 119.914 -0.277 0.000 3.182 158 V HA 1.112 5.232 4.120 0.000 0.000 0.308 158 V C 0.236 176.252 176.094 -0.129 0.000 1.240 158 V CA -0.207 61.982 62.300 -0.185 0.000 1.063 158 V CB 0.981 32.730 31.823 -0.123 0.000 1.076 158 V HN 2.673 nan 8.190 nan 0.000 0.446 159 G N -0.279 108.473 108.800 -0.080 0.000 2.707 159 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 159 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 159 G C -0.471 174.428 174.900 -0.003 0.000 1.315 159 G CA 0.455 45.481 45.100 -0.123 0.000 0.832 159 G HN 2.616 nan 8.290 nan 0.000 0.573 160 Y N -0.265 119.929 120.300 -0.177 0.000 3.108 160 Y HA -0.064 4.486 4.550 0.000 0.000 0.208 160 Y C 2.029 177.819 175.900 -0.184 0.000 1.245 160 Y CA 3.254 61.266 58.100 -0.147 0.000 1.171 160 Y CB -1.037 37.363 38.460 -0.100 0.000 1.331 160 Y HN 2.805 nan 8.280 nan 0.000 0.534 161 G N -0.478 108.189 108.800 -0.223 0.000 2.345 161 G HA2 -0.303 3.658 3.960 0.000 0.000 0.218 161 G HA3 -0.303 3.658 3.960 0.000 0.000 0.218 161 G C 0.340 175.244 174.900 0.008 0.000 1.058 161 G CA -0.166 44.797 45.100 -0.228 0.000 0.632 161 G HN 0.598 nan 8.290 nan 0.000 0.508 162 I N 3.245 123.813 120.570 -0.003 0.000 2.638 162 I HA 0.402 4.573 4.170 0.000 0.000 0.286 162 I C 0.570 176.710 176.117 0.039 0.000 1.088 162 I CA 0.059 61.361 61.300 0.003 0.000 1.397 162 I CB 0.760 38.722 38.000 -0.063 0.000 1.414 162 I HN 0.503 nan 8.210 nan 0.000 0.566 163 D N 5.090 125.534 120.400 0.074 0.000 2.654 163 D HA 0.291 4.931 4.640 0.000 0.000 0.255 163 D C -1.370 175.109 176.300 0.298 0.000 1.101 163 D CA -0.492 53.610 54.000 0.169 0.000 1.116 163 D CB 2.256 43.143 40.800 0.145 0.000 1.348 163 D HN 0.612 nan 8.370 nan 0.000 0.609 164 Y N -0.612 119.827 120.300 0.231 0.000 2.278 164 Y HA 0.379 4.929 4.550 0.000 0.000 0.328 164 Y C -0.496 175.513 175.900 0.182 0.000 1.166 164 Y CA -0.169 58.126 58.100 0.325 0.000 1.211 164 Y CB 0.642 39.389 38.460 0.479 0.000 1.167 164 Y HN 0.855 nan 8.280 nan 0.000 0.434 165 A N 4.571 127.406 122.820 0.025 0.000 2.739 165 A HA -0.247 4.074 4.320 0.000 0.000 0.296 165 A C 0.437 177.963 177.584 -0.096 0.000 1.488 165 A CA 1.269 53.210 52.037 -0.161 0.000 0.746 165 A CB -1.685 17.031 19.000 -0.474 0.000 1.047 165 A HN 0.953 nan 8.150 nan 0.000 0.477 166 Q N -2.321 117.479 119.800 -0.000 0.000 2.453 166 Q HA -0.215 4.125 4.340 0.000 0.000 0.330 166 Q C -0.010 175.961 176.000 -0.048 0.000 1.417 166 Q CA 2.209 58.010 55.803 -0.003 0.000 0.902 166 Q CB -1.226 27.501 28.738 -0.019 0.000 1.154 166 Q HN 1.287 nan 8.270 nan 0.000 0.395 167 R N -0.645 119.829 120.500 -0.045 0.000 2.594 167 R HA 0.367 4.707 4.340 0.000 0.000 0.265 167 R C -0.618 175.586 176.300 -0.160 0.000 1.070 167 R CA -0.244 55.719 56.100 -0.229 0.000 0.909 167 R CB 0.972 30.998 30.300 -0.457 0.000 1.243 167 R HN 0.106 nan 8.270 nan 0.000 0.455 168 Y N 0.024 120.249 120.300 -0.125 0.000 4.928 168 Y HA -0.285 4.265 4.550 0.000 0.000 0.272 168 Y C 1.184 176.858 175.900 -0.377 0.000 0.889 168 Y CA 0.953 58.858 58.100 -0.324 0.000 1.783 168 Y CB -1.541 36.864 38.460 -0.092 0.000 1.218 168 Y HN 0.706 nan 8.280 nan 0.000 0.500 169 R N 0.365 120.813 120.500 -0.087 0.000 2.159 169 R HA -0.190 4.150 4.340 0.000 0.000 0.237 169 R C 1.613 177.919 176.300 0.009 0.000 1.131 169 R CA 1.927 58.042 56.100 0.025 0.000 0.982 169 R CB -0.481 29.935 30.300 0.194 0.000 0.868 169 R HN 0.854 nan 8.270 nan 0.000 0.453 170 H N -1.314 117.821 119.070 0.108 0.000 2.547 170 H HA 0.088 4.644 4.556 0.000 0.000 0.272 170 H C 0.082 175.428 175.328 0.031 0.000 0.989 170 H CA -0.305 55.794 56.048 0.084 0.000 1.214 170 H CB -0.165 29.641 29.762 0.075 0.000 1.389 170 H HN -0.105 nan 8.280 nan 0.000 0.577 171 L N 3.709 124.828 121.223 -0.173 0.000 2.525 171 L HA 0.035 4.375 4.340 0.000 0.000 0.278 171 L C -1.202 175.583 176.870 -0.142 0.000 1.218 171 L CA -1.689 53.011 54.840 -0.234 0.000 0.878 171 L CB 0.481 42.163 42.059 -0.628 0.000 1.127 171 L HN 0.262 nan 8.230 nan 0.000 0.492 172 P HA -0.005 nan 4.420 nan 0.000 0.253 172 P C -0.920 176.489 177.300 0.183 0.000 1.260 172 P CA 0.442 63.634 63.100 0.153 0.000 0.800 172 P CB 0.027 31.838 31.700 0.186 0.000 1.162 173 Y N -2.061 118.300 120.300 0.101 0.000 2.609 173 Y HA 0.610 5.160 4.550 0.000 0.000 0.342 173 Y C -0.474 175.414 175.900 -0.021 0.000 1.058 173 Y CA -2.408 55.692 58.100 0.000 0.000 1.055 173 Y CB 0.452 38.900 38.460 -0.020 0.000 1.292 173 Y HN -0.375 nan 8.280 nan 0.000 0.476 174 I N 2.576 123.227 120.570 0.135 0.000 2.342 174 I HA 0.503 4.673 4.170 0.000 0.000 0.291 174 I C 0.564 176.780 176.117 0.165 0.000 1.010 174 I CA -0.073 61.247 61.300 0.032 0.000 1.308 174 I CB 0.584 38.532 38.000 -0.086 0.000 1.400 174 I HN 0.940 nan 8.210 nan 0.000 0.488 175 G N 6.461 115.310 108.800 0.081 0.000 2.568 175 G HA2 0.706 4.666 3.960 0.000 0.000 0.313 175 G HA3 0.706 4.666 3.960 0.000 0.000 0.313 175 G C -0.980 173.896 174.900 -0.040 0.000 1.227 175 G CA -0.691 44.474 45.100 0.108 0.000 0.979 175 G HN 0.599 nan 8.290 nan 0.000 0.486 176 K N -0.135 120.245 120.400 -0.034 0.000 2.345 176 K HA 0.634 4.954 4.320 0.000 0.000 0.255 176 K C -0.996 175.594 176.600 -0.017 0.000 0.934 176 K CA -0.788 55.473 56.287 -0.044 0.000 0.801 176 K CB 2.535 35.015 32.500 -0.034 0.000 1.137 176 K HN 0.186 nan 8.250 nan 0.000 0.424 177 V N 4.276 124.198 119.914 0.013 0.000 2.614 177 V HA -0.005 4.115 4.120 0.000 0.000 0.291 177 V C 1.173 177.292 176.094 0.041 0.000 1.049 177 V CA -0.374 61.952 62.300 0.044 0.000 1.038 177 V CB 0.697 32.516 31.823 -0.007 0.000 0.980 177 V HN 0.815 nan 8.190 nan 0.000 0.481 178 I N 3.667 124.281 120.570 0.073 0.000 3.265 178 I HA 0.096 4.266 4.170 0.000 0.000 0.282 178 I C 1.500 177.648 176.117 0.052 0.000 1.207 178 I CA 0.717 62.046 61.300 0.049 0.000 1.449 178 I CB -0.387 37.639 38.000 0.043 0.000 1.121 178 I HN 0.695 nan 8.210 nan 0.000 0.442 179 L N -1.321 119.967 121.223 0.108 0.000 3.306 179 L HA -0.307 4.033 4.340 0.000 0.000 0.358 179 L C 0.607 177.540 176.870 0.106 0.000 3.949 179 L CA 1.536 56.434 54.840 0.097 0.000 1.620 179 L CB -1.011 41.053 42.059 0.010 0.000 3.166 179 L HN 0.041 nan 8.230 nan 0.000 0.841 180 L N 0.000 121.259 121.223 0.061 0.000 2.949 180 L HA 0.000 4.340 4.340 0.000 0.000 0.249 180 L CA 0.000 54.870 54.840 0.050 0.000 0.813 180 L CB 0.000 42.076 42.059 0.029 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502