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 1kz6_1_B DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SYELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.350 176.300 0.083 0.000 2.045 12 D CA 0.000 54.030 54.000 0.049 0.000 0.868 12 D CB 0.000 40.825 40.800 0.041 0.000 0.688 13 L N 2.720 124.034 121.223 0.152 0.000 2.313 13 L HA 0.277 4.617 4.340 0.000 0.000 0.282 13 L C 0.067 177.066 176.870 0.214 0.000 1.092 13 L CA 0.138 55.068 54.840 0.150 0.000 0.831 13 L CB 0.701 42.823 42.059 0.104 0.000 1.159 13 L HN -0.357 nan 8.230 nan 0.000 0.442 14 K N 3.025 123.496 120.400 0.119 0.000 2.323 14 K HA 0.505 4.825 4.320 0.000 0.000 0.259 14 K C 0.130 176.775 176.600 0.076 0.000 0.947 14 K CA -0.430 55.922 56.287 0.108 0.000 0.819 14 K CB 2.142 34.681 32.500 0.066 0.000 1.109 14 K HN 0.703 nan 8.250 nan 0.000 0.429 15 G N 3.709 112.556 108.800 0.079 0.000 4.876 15 G HA2 0.180 4.140 3.960 0.000 0.000 0.304 15 G HA3 0.180 4.140 3.960 0.000 0.000 0.304 15 G C -1.452 173.478 174.900 0.050 0.000 1.396 15 G CA -0.960 44.170 45.100 0.051 0.000 0.978 15 G HN 0.253 nan 8.290 nan 0.000 0.565 16 P HA -0.088 nan 4.420 nan 0.000 0.225 16 P C 0.703 178.022 177.300 0.033 0.000 1.148 16 P CA 1.049 64.172 63.100 0.038 0.000 0.779 16 P CB 0.660 32.379 31.700 0.031 0.000 0.780 17 E N -0.907 119.311 120.200 0.029 0.000 2.498 17 E HA 0.181 4.531 4.350 0.000 0.000 0.203 17 E C 0.513 177.129 176.600 0.028 0.000 1.013 17 E CA -0.349 56.065 56.400 0.024 0.000 0.927 17 E CB 0.123 29.834 29.700 0.017 0.000 1.012 17 E HN 0.295 nan 8.360 nan 0.000 0.482 18 L N 1.451 122.696 121.223 0.036 0.000 2.426 18 L HA 0.224 4.564 4.340 0.000 0.000 0.271 18 L C 0.250 177.157 176.870 0.062 0.000 1.169 18 L CA -0.021 54.845 54.840 0.044 0.000 0.836 18 L CB 0.452 42.536 42.059 0.042 0.000 1.112 18 L HN -0.174 nan 8.230 nan 0.000 0.465 19 R N 3.259 123.809 120.500 0.083 0.000 2.310 19 R HA 0.530 4.871 4.340 0.000 0.000 0.324 19 R C -0.890 175.548 176.300 0.231 0.000 0.955 19 R CA -0.260 55.922 56.100 0.137 0.000 0.830 19 R CB 0.928 31.277 30.300 0.081 0.000 1.154 19 R HN 0.350 nan 8.270 nan 0.000 0.458 20 I N 4.239 124.927 120.570 0.197 0.000 2.441 20 I HA 0.366 4.536 4.170 0.000 0.000 0.295 20 I C -0.675 175.440 176.117 -0.002 0.000 0.994 20 I CA -1.079 60.288 61.300 0.112 0.000 1.144 20 I CB 1.559 39.593 38.000 0.057 0.000 1.314 20 I HN 0.416 nan 8.210 nan 0.000 0.445 21 L N 7.452 128.524 121.223 -0.252 0.000 2.329 21 L HA 0.639 4.979 4.340 0.000 0.000 0.279 21 L C -0.916 175.812 176.870 -0.236 0.000 1.014 21 L CA -0.092 54.447 54.840 -0.502 0.000 0.814 21 L CB 1.356 42.715 42.059 -1.167 0.000 1.257 21 L HN 0.401 nan 8.230 nan 0.000 0.424 22 I N 5.700 126.180 120.570 -0.149 0.000 2.439 22 I HA 0.429 4.599 4.170 0.000 0.000 0.285 22 I C -1.107 174.985 176.117 -0.042 0.000 1.021 22 I CA -0.757 60.513 61.300 -0.051 0.000 1.091 22 I CB 1.958 39.980 38.000 0.037 0.000 1.242 22 I HN 0.264 nan 8.210 nan 0.000 0.439 23 V N 5.795 125.674 119.914 -0.059 0.000 2.448 23 V HA 0.452 4.572 4.120 0.000 0.000 0.295 23 V C -0.713 175.364 176.094 -0.029 0.000 1.025 23 V CA -0.618 61.628 62.300 -0.089 0.000 0.859 23 V CB 1.482 33.240 31.823 -0.110 0.000 0.988 23 V HN 0.847 nan 8.190 nan 0.000 0.431 24 H N 2.451 121.509 119.070 -0.021 0.000 2.768 24 H HA 0.903 5.459 4.556 0.000 0.000 0.371 24 H C -0.203 175.138 175.328 0.023 0.000 1.151 24 H CA -0.299 55.747 56.048 -0.004 0.000 1.165 24 H CB 1.522 31.295 29.762 0.018 0.000 1.722 24 H HN 0.780 nan 8.280 nan 0.000 0.543 25 A N 1.869 124.787 122.820 0.164 0.000 2.280 25 A HA 0.366 4.686 4.320 0.000 0.000 0.268 25 A C 0.779 178.547 177.584 0.305 0.000 1.111 25 A CA -0.706 51.430 52.037 0.164 0.000 0.814 25 A CB 0.361 19.461 19.000 0.168 0.000 1.093 25 A HN 0.900 nan 8.150 nan 0.000 0.498 26 R N -1.253 119.403 120.500 0.261 0.000 2.437 26 R HA 0.050 4.390 4.340 0.000 0.000 0.257 26 R C -0.985 175.435 176.300 0.200 0.000 0.927 26 R CA -0.236 56.004 56.100 0.233 0.000 1.078 26 R CB 0.316 30.704 30.300 0.146 0.000 1.161 26 R HN 0.735 nan 8.270 nan 0.000 0.529 27 W N 1.996 123.348 121.300 0.086 0.000 2.266 27 W HA 0.063 4.723 4.660 -0.000 0.000 0.317 27 W C 0.272 176.830 176.519 0.065 0.000 1.310 27 W CA 0.882 58.270 57.345 0.072 0.000 1.207 27 W CB 0.406 29.914 29.460 0.080 0.000 1.199 27 W HN 0.171 nan 8.180 nan 0.000 0.544 28 N N 2.732 121.536 118.700 0.173 0.000 2.771 28 N HA -0.239 4.501 4.740 0.000 0.000 0.249 28 N C 0.585 176.142 175.510 0.078 0.000 1.069 28 N CA 0.443 53.575 53.050 0.138 0.000 0.688 28 N CB -1.299 37.323 38.487 0.226 0.000 0.928 28 N HN 0.490 nan 8.380 nan 0.000 0.551 29 L N -0.311 120.929 121.223 0.028 0.000 2.189 29 L HA -0.264 4.076 4.340 0.000 0.000 0.214 29 L C 2.490 179.359 176.870 -0.001 0.000 1.097 29 L CA 1.625 56.471 54.840 0.010 0.000 0.764 29 L CB -0.256 41.798 42.059 -0.007 0.000 0.900 29 L HN 0.570 nan 8.230 nan 0.000 0.436 30 Q N -0.172 119.629 119.800 0.003 0.000 2.181 30 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 30 Q C 2.111 178.115 176.000 0.006 0.000 0.980 30 Q CA 1.768 57.572 55.803 0.001 0.000 0.862 30 Q CB 0.078 28.819 28.738 0.005 0.000 0.905 30 Q HN 0.577 nan 8.270 nan 0.000 0.429 31 A N -0.042 122.792 122.820 0.024 0.000 1.973 31 A HA 0.025 4.345 4.320 0.000 0.000 0.210 31 A C 1.832 179.424 177.584 0.015 0.000 1.200 31 A CA 0.108 52.159 52.037 0.023 0.000 0.707 31 A CB -0.094 18.937 19.000 0.051 0.000 0.862 31 A HN 0.321 nan 8.150 nan 0.000 0.461 32 I N 0.969 121.552 120.570 0.022 0.000 2.127 32 I HA -0.266 3.904 4.170 0.000 0.000 0.241 32 I C 2.323 178.395 176.117 -0.075 0.000 1.075 32 I CA 1.763 63.057 61.300 -0.009 0.000 1.334 32 I CB -1.669 36.318 38.000 -0.021 0.000 1.040 32 I HN 0.469 nan 8.210 nan 0.000 0.405 33 E N 0.587 120.736 120.200 -0.085 0.000 2.065 33 E HA -0.234 4.116 4.350 0.000 0.000 0.201 33 E C -0.250 176.308 176.600 -0.070 0.000 1.016 33 E CA 1.723 58.067 56.400 -0.094 0.000 0.818 33 E CB -1.333 28.329 29.700 -0.064 0.000 0.749 33 E HN 0.421 nan 8.360 nan 0.000 0.453 34 P HA -0.173 nan 4.420 nan 0.000 0.216 34 P C 1.390 178.644 177.300 -0.076 0.000 1.150 34 P CA 1.179 64.241 63.100 -0.063 0.000 0.843 34 P CB -0.029 31.633 31.700 -0.063 0.000 0.787 35 L N -1.435 119.752 121.223 -0.060 0.000 2.027 35 L HA -0.141 4.199 4.340 0.000 0.000 0.206 35 L C 2.358 179.232 176.870 0.007 0.000 1.074 35 L CA 1.339 56.154 54.840 -0.041 0.000 0.745 35 L CB -1.073 41.037 42.059 0.086 0.000 0.898 35 L HN -0.124 nan 8.230 nan 0.000 0.433 36 V N -0.242 119.665 119.914 -0.012 0.000 2.307 36 V HA -0.265 3.855 4.120 0.000 0.000 0.245 36 V C 2.487 178.575 176.094 -0.009 0.000 1.045 36 V CA 1.635 63.930 62.300 -0.009 0.000 1.024 36 V CB -0.527 31.234 31.823 -0.103 0.000 0.651 36 V HN 0.387 nan 8.190 nan 0.000 0.449 37 K N 0.297 120.677 120.400 -0.034 0.000 2.009 37 K HA -0.167 4.153 4.320 0.000 0.000 0.210 37 K C 2.287 178.871 176.600 -0.026 0.000 1.049 37 K CA 1.685 57.956 56.287 -0.027 0.000 0.929 37 K CB -0.820 31.659 32.500 -0.036 0.000 0.714 37 K HN 0.552 nan 8.250 nan 0.000 0.440 38 G N 1.102 109.872 108.800 -0.051 0.000 2.476 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 38 G C 1.621 176.500 174.900 -0.034 0.000 1.164 38 G CA 1.233 46.290 45.100 -0.071 0.000 0.768 38 G HN 0.396 nan 8.290 nan 0.000 0.560 39 A N -0.026 122.793 122.820 -0.002 0.000 1.865 39 A HA 0.030 4.350 4.320 0.000 0.000 0.217 39 A C 2.653 180.273 177.584 0.059 0.000 1.191 39 A CA 2.109 54.181 52.037 0.058 0.000 0.623 39 A CB -0.794 18.284 19.000 0.129 0.000 0.826 39 A HN 0.291 nan 8.150 nan 0.000 0.444 40 V N -0.040 119.901 119.914 0.045 0.000 2.237 40 V HA -0.284 3.836 4.120 0.000 0.000 0.245 40 V C 2.440 178.558 176.094 0.040 0.000 1.046 40 V CA 2.365 64.692 62.300 0.045 0.000 1.007 40 V CB -0.988 30.855 31.823 0.033 0.000 0.638 40 V HN 0.648 nan 8.190 nan 0.000 0.445 41 E N -0.166 120.047 120.200 0.022 0.000 2.097 41 E HA -0.231 4.119 4.350 0.000 0.000 0.196 41 E C 2.275 178.888 176.600 0.022 0.000 1.000 41 E CA 1.962 58.370 56.400 0.013 0.000 0.804 41 E CB -0.297 29.400 29.700 -0.005 0.000 0.740 41 E HN 0.595 nan 8.360 nan 0.000 0.454 42 T N 0.825 115.399 114.554 0.034 0.000 2.777 42 T HA -0.131 4.219 4.350 0.000 0.000 0.266 42 T C 1.873 176.658 174.700 0.141 0.000 1.040 42 T CA 1.102 63.238 62.100 0.060 0.000 1.141 42 T CB -0.097 68.816 68.868 0.075 0.000 0.868 42 T HN 0.143 nan 8.240 nan 0.000 0.444 43 M N 0.132 119.832 119.600 0.166 0.000 2.117 43 M HA -0.004 4.476 4.480 0.000 0.000 0.262 43 M C 2.147 178.536 176.300 0.148 0.000 1.065 43 M CA 1.574 57.001 55.300 0.211 0.000 1.114 43 M CB -0.516 32.157 32.600 0.122 0.000 1.361 43 M HN 0.237 nan 8.290 nan 0.000 0.408 44 I N -0.010 120.609 120.570 0.082 0.000 2.141 44 I HA -0.235 3.935 4.170 0.000 0.000 0.236 44 I C 2.205 178.336 176.117 0.023 0.000 1.071 44 I CA 1.410 62.740 61.300 0.051 0.000 1.345 44 I CB -0.416 37.605 38.000 0.035 0.000 1.066 44 I HN 0.277 nan 8.210 nan 0.000 0.406 45 E N 0.589 120.790 120.200 0.002 0.000 2.153 45 E HA -0.257 4.093 4.350 0.000 0.000 0.194 45 E C 1.955 178.513 176.600 -0.071 0.000 0.988 45 E CA 1.126 57.510 56.400 -0.026 0.000 0.811 45 E CB -0.008 29.676 29.700 -0.026 0.000 0.746 45 E HN 0.347 nan 8.360 nan 0.000 0.466 46 K N -0.545 119.778 120.400 -0.129 0.000 2.354 46 K HA 0.030 4.351 4.320 0.000 0.000 0.194 46 K C 0.958 177.251 176.600 -0.512 0.000 1.045 46 K CA 0.278 56.372 56.287 -0.322 0.000 1.026 46 K CB 0.600 32.850 32.500 -0.417 0.000 0.866 46 K HN 0.117 nan 8.250 nan 0.000 0.530 47 H N 0.016 119.094 119.070 0.013 0.000 3.078 47 H HA 0.118 4.674 4.556 0.000 0.000 0.263 47 H C -0.713 174.625 175.328 0.017 0.000 1.177 47 H CA 0.015 56.073 56.048 0.016 0.000 1.128 47 H CB 0.889 30.664 29.762 0.022 0.000 1.623 47 H HN 0.182 nan 8.280 nan 0.000 0.592 48 D N 0.737 121.185 120.400 0.080 0.000 2.772 48 D HA -0.138 4.502 4.640 0.000 0.000 0.233 48 D C 0.028 176.369 176.300 0.069 0.000 1.143 48 D CA 0.357 54.392 54.000 0.058 0.000 0.700 48 D CB -1.822 39.005 40.800 0.045 0.000 1.076 48 D HN 0.114 nan 8.370 nan 0.000 0.430 49 V N 0.229 120.194 119.914 0.084 0.000 2.607 49 V HA 0.107 4.227 4.120 0.000 0.000 0.289 49 V C 1.089 177.216 176.094 0.056 0.000 1.053 49 V CA -0.338 62.005 62.300 0.072 0.000 0.996 49 V CB 1.514 33.386 31.823 0.081 0.000 0.995 49 V HN -0.017 nan 8.190 nan 0.000 0.476 50 K N 4.006 124.435 120.400 0.048 0.000 2.276 50 K HA 0.284 4.604 4.320 0.000 0.000 0.283 50 K C 1.025 177.651 176.600 0.043 0.000 1.044 50 K CA -0.381 55.930 56.287 0.041 0.000 0.944 50 K CB 1.108 33.629 32.500 0.035 0.000 1.012 50 K HN 0.548 nan 8.250 nan 0.000 0.472 51 L N 2.871 124.116 121.223 0.038 0.000 2.051 51 L HA -0.263 4.077 4.340 0.000 0.000 0.214 51 L C 2.304 179.199 176.870 0.042 0.000 1.076 51 L CA 1.684 56.547 54.840 0.038 0.000 0.758 51 L CB -0.114 41.963 42.059 0.030 0.000 0.890 51 L HN 0.766 nan 8.230 nan 0.000 0.433 52 E N -1.224 119.000 120.200 0.039 0.000 2.478 52 E HA -0.163 4.187 4.350 0.000 0.000 0.198 52 E C 0.775 177.406 176.600 0.052 0.000 1.046 52 E CA 0.564 56.989 56.400 0.041 0.000 0.870 52 E CB -0.400 29.318 29.700 0.031 0.000 0.818 52 E HN 0.522 nan 8.360 nan 0.000 0.527 53 N N 0.686 119.420 118.700 0.057 0.000 2.270 53 N HA 0.213 4.953 4.740 0.000 0.000 0.198 53 N C -0.228 175.345 175.510 0.105 0.000 1.117 53 N CA 0.106 53.201 53.050 0.074 0.000 0.845 53 N CB 0.689 39.214 38.487 0.063 0.000 0.980 53 N HN 0.248 nan 8.380 nan 0.000 0.486 54 I N 1.011 121.636 120.570 0.091 0.000 2.355 54 I HA 0.181 4.351 4.170 0.000 0.000 0.288 54 I C -0.694 175.476 176.117 0.088 0.000 0.999 54 I CA -0.730 60.622 61.300 0.087 0.000 1.163 54 I CB 1.338 39.377 38.000 0.064 0.000 1.316 54 I HN -0.324 nan 8.210 nan 0.000 0.454 55 D N 7.633 128.091 120.400 0.098 0.000 2.198 55 D HA 0.507 5.147 4.640 0.000 0.000 0.245 55 D C -0.244 176.066 176.300 0.017 0.000 1.079 55 D CA 0.002 54.051 54.000 0.081 0.000 0.854 55 D CB 2.147 43.039 40.800 0.154 0.000 1.148 55 D HN 0.293 nan 8.370 nan 0.000 0.456 56 I N 2.251 122.843 120.570 0.037 0.000 2.382 56 I HA 0.235 4.405 4.170 0.000 0.000 0.285 56 I C 0.454 176.585 176.117 0.025 0.000 1.007 56 I CA -0.472 60.857 61.300 0.048 0.000 1.142 56 I CB 1.252 39.309 38.000 0.096 0.000 1.289 56 I HN 0.097 nan 8.210 nan 0.000 0.453 57 E N 3.722 123.901 120.200 -0.034 0.000 2.316 57 E HA 0.711 5.061 4.350 0.000 0.000 0.258 57 E C -0.816 175.627 176.600 -0.261 0.000 0.952 57 E CA -0.719 55.626 56.400 -0.092 0.000 0.818 57 E CB 2.403 32.057 29.700 -0.077 0.000 1.260 57 E HN 0.630 nan 8.360 nan 0.000 0.416 58 S N -0.716 114.819 115.700 -0.274 0.000 2.607 58 S HA 0.736 5.206 4.470 0.000 0.000 0.273 58 S C -0.933 173.555 174.600 -0.188 0.000 1.148 58 S CA -0.795 57.147 58.200 -0.431 0.000 0.833 58 S CB 1.264 64.138 63.200 -0.544 0.000 1.130 58 S HN 0.431 nan 8.310 nan 0.000 0.470 59 V N -2.233 117.598 119.914 -0.138 0.000 3.160 59 V HA 0.692 4.812 4.120 0.000 0.000 0.310 59 V C -2.595 173.515 176.094 0.027 0.000 1.181 59 V CA -2.322 59.958 62.300 -0.034 0.000 1.047 59 V CB 0.755 32.568 31.823 -0.016 0.000 1.068 59 V HN 0.632 nan 8.190 nan 0.000 0.441 60 P HA 0.128 nan 4.420 nan 0.000 0.210 60 P C 0.633 178.065 177.300 0.219 0.000 1.189 60 P CA 1.996 65.178 63.100 0.136 0.000 0.920 60 P CB -0.043 31.735 31.700 0.131 0.000 0.782 61 G N -2.428 106.485 108.800 0.187 0.000 2.788 61 G HA2 0.334 4.294 3.960 0.000 0.000 0.293 61 G HA3 0.334 4.294 3.960 0.000 0.000 0.293 61 G C 0.705 175.668 174.900 0.106 0.000 1.305 61 G CA -0.191 45.014 45.100 0.174 0.000 1.005 61 G HN -0.112 nan 8.290 nan 0.000 0.496 62 S N -1.147 114.588 115.700 0.058 0.000 2.399 62 S HA -0.165 4.305 4.470 0.000 0.000 0.231 62 S C 1.769 176.387 174.600 0.030 0.000 1.022 62 S CA 1.183 59.395 58.200 0.019 0.000 0.983 62 S CB -0.426 62.759 63.200 -0.025 0.000 0.803 62 S HN 0.519 nan 8.310 nan 0.000 0.480 63 Y N 2.159 122.435 120.300 -0.040 0.000 2.333 63 Y HA -0.137 4.413 4.550 0.000 0.000 0.290 63 Y C 1.743 177.635 175.900 -0.012 0.000 1.144 63 Y CA 1.327 59.409 58.100 -0.029 0.000 1.228 63 Y CB -0.011 38.436 38.460 -0.021 0.000 0.985 63 Y HN 0.175 nan 8.280 nan 0.000 0.542 64 E N -0.699 119.565 120.200 0.106 0.000 2.478 64 E HA -0.028 4.322 4.350 0.000 0.000 0.194 64 E C 1.707 178.289 176.600 -0.031 0.000 1.045 64 E CA 0.060 56.489 56.400 0.047 0.000 0.868 64 E CB -0.187 29.563 29.700 0.083 0.000 0.885 64 E HN 0.288 nan 8.360 nan 0.000 0.505 65 L N 1.011 122.201 121.223 -0.054 0.000 2.013 65 L HA -0.135 4.205 4.340 0.000 0.000 0.212 65 L C -0.811 176.009 176.870 -0.084 0.000 1.073 65 L CA 2.016 56.814 54.840 -0.071 0.000 0.753 65 L CB -1.385 40.626 42.059 -0.080 0.000 0.890 65 L HN 0.134 nan 8.230 nan 0.000 0.432 66 P HA -0.166 nan 4.420 nan 0.000 0.216 66 P C 1.630 178.885 177.300 -0.075 0.000 1.153 66 P CA 1.298 64.338 63.100 -0.100 0.000 0.848 66 P CB -0.022 31.594 31.700 -0.140 0.000 0.787 67 Q N -1.043 118.713 119.800 -0.074 0.000 2.123 67 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 67 Q C 2.396 178.381 176.000 -0.026 0.000 0.966 67 Q CA 1.569 57.349 55.803 -0.038 0.000 0.845 67 Q CB -1.015 27.712 28.738 -0.018 0.000 0.907 67 Q HN 0.266 nan 8.270 nan 0.000 0.439 68 G N 1.439 110.220 108.800 -0.032 0.000 2.440 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 68 G C 1.464 176.342 174.900 -0.037 0.000 1.154 68 G CA 0.595 45.676 45.100 -0.032 0.000 0.767 68 G HN 0.202 nan 8.290 nan 0.000 0.552 69 I N -0.232 120.308 120.570 -0.049 0.000 2.202 69 I HA -0.103 4.067 4.170 0.000 0.000 0.242 69 I C 2.859 178.964 176.117 -0.020 0.000 1.091 69 I CA 0.920 62.189 61.300 -0.050 0.000 1.368 69 I CB -0.281 37.682 38.000 -0.061 0.000 1.058 69 I HN 0.088 nan 8.210 nan 0.000 0.410 70 R N 1.144 121.634 120.500 -0.017 0.000 2.103 70 R HA -0.221 4.119 4.340 0.000 0.000 0.242 70 R C 2.327 178.634 176.300 0.013 0.000 1.142 70 R CA 1.831 57.930 56.100 -0.002 0.000 0.960 70 R CB -0.261 30.033 30.300 -0.010 0.000 0.858 70 R HN 0.390 nan 8.270 nan 0.000 0.439 71 A N -0.258 122.568 122.820 0.010 0.000 1.902 71 A HA -0.111 4.209 4.320 0.000 0.000 0.217 71 A C 2.220 179.828 177.584 0.040 0.000 1.181 71 A CA 1.802 53.850 52.037 0.020 0.000 0.623 71 A CB -0.390 18.618 19.000 0.013 0.000 0.818 71 A HN 0.376 nan 8.150 nan 0.000 0.443 72 S N -0.148 115.580 115.700 0.047 0.000 2.371 72 S HA -0.079 4.391 4.470 0.000 0.000 0.224 72 S C 1.744 176.460 174.600 0.192 0.000 1.029 72 S CA 1.231 59.495 58.200 0.105 0.000 0.978 72 S CB -0.513 62.724 63.200 0.062 0.000 0.833 72 S HN 0.751 nan 8.310 nan 0.000 0.466 73 I N -0.720 119.942 120.570 0.153 0.000 3.444 73 I HA 0.206 4.376 4.170 0.000 0.000 0.287 73 I C 1.657 177.833 176.117 0.099 0.000 1.302 73 I CA 0.559 61.974 61.300 0.192 0.000 1.368 73 I CB -0.268 37.817 38.000 0.142 0.000 1.048 73 I HN 0.153 nan 8.210 nan 0.000 0.487 74 A N 1.397 124.259 122.820 0.069 0.000 2.115 74 A HA 0.205 4.525 4.320 0.000 0.000 0.211 74 A C 2.311 179.911 177.584 0.026 0.000 1.169 74 A CA 0.114 52.173 52.037 0.037 0.000 0.787 74 A CB -0.095 18.921 19.000 0.027 0.000 0.858 74 A HN 0.386 nan 8.150 nan 0.000 0.474 75 R N -0.260 120.264 120.500 0.040 0.000 2.128 75 R HA 0.185 4.525 4.340 0.000 0.000 0.211 75 R C -0.099 176.193 176.300 -0.013 0.000 1.067 75 R CA 0.696 56.809 56.100 0.021 0.000 1.010 75 R CB 0.130 30.452 30.300 0.037 0.000 0.922 75 R HN 0.397 nan 8.270 nan 0.000 0.457 76 N N -0.628 118.056 118.700 -0.028 0.000 2.577 76 N HA 0.271 5.011 4.740 0.000 0.000 0.285 76 N C -1.086 174.238 175.510 -0.309 0.000 1.309 76 N CA -0.417 52.510 53.050 -0.204 0.000 0.798 76 N CB 2.011 40.295 38.487 -0.337 0.000 1.463 76 N HN -0.206 nan 8.380 nan 0.000 0.518 77 T N 1.216 115.506 114.554 -0.440 0.000 2.771 77 T HA 0.538 4.888 4.350 0.000 0.000 0.281 77 T C -1.004 173.385 174.700 -0.520 0.000 0.982 77 T CA -0.178 61.728 62.100 -0.324 0.000 0.978 77 T CB 0.103 68.870 68.868 -0.169 0.000 0.930 77 T HN 0.236 nan 8.240 nan 0.000 0.447 78 Y N 0.494 120.795 120.300 0.001 0.000 2.545 78 Y HA 0.364 4.914 4.550 0.000 0.000 0.348 78 Y C 1.041 176.941 175.900 0.000 0.000 1.002 78 Y CA -1.266 56.835 58.100 0.002 0.000 1.039 78 Y CB 1.543 40.004 38.460 0.002 0.000 1.271 78 Y HN 0.563 nan 8.280 nan 0.000 0.467 79 D N 0.888 121.390 120.400 0.170 0.000 2.327 79 D HA 0.307 4.947 4.640 0.000 0.000 0.205 79 D C 0.051 176.397 176.300 0.076 0.000 0.989 79 D CA 0.762 54.816 54.000 0.090 0.000 0.873 79 D CB 0.687 41.524 40.800 0.062 0.000 0.955 79 D HN 0.475 nan 8.370 nan 0.000 0.515 80 A N 0.178 123.051 122.820 0.089 0.000 2.605 80 A HA 0.545 4.865 4.320 0.000 0.000 0.294 80 A C -1.402 176.183 177.584 0.001 0.000 1.062 80 A CA -0.553 51.507 52.037 0.038 0.000 0.682 80 A CB 1.665 20.677 19.000 0.020 0.000 1.278 80 A HN -0.099 nan 8.150 nan 0.000 0.410 81 V N 1.464 121.358 119.914 -0.034 0.000 2.789 81 V HA 0.578 4.698 4.120 0.000 0.000 0.311 81 V C -0.748 175.301 176.094 -0.075 0.000 1.073 81 V CA -0.324 61.920 62.300 -0.092 0.000 0.921 81 V CB 1.899 33.658 31.823 -0.107 0.000 1.009 81 V HN 0.724 nan 8.190 nan 0.000 0.426 82 I N 2.914 123.433 120.570 -0.085 0.000 2.410 82 I HA 0.565 4.735 4.170 0.000 0.000 0.286 82 I C 0.604 176.649 176.117 -0.120 0.000 1.009 82 I CA -0.405 60.842 61.300 -0.089 0.000 1.111 82 I CB 1.881 39.870 38.000 -0.019 0.000 1.262 82 I HN 0.750 nan 8.210 nan 0.000 0.443 83 G N 7.597 116.288 108.800 -0.182 0.000 2.329 83 G HA2 0.687 4.647 3.960 0.000 0.000 0.309 83 G HA3 0.687 4.647 3.960 0.000 0.000 0.309 83 G C -0.604 174.124 174.900 -0.287 0.000 1.110 83 G CA -0.305 44.683 45.100 -0.186 0.000 0.923 83 G HN 0.498 nan 8.290 nan 0.000 0.430 84 I N 2.032 122.509 120.570 -0.156 0.000 2.433 84 I HA 0.708 4.878 4.170 0.000 0.000 0.292 84 I C 0.528 176.619 176.117 -0.043 0.000 1.001 84 I CA -0.541 60.678 61.300 -0.135 0.000 1.119 84 I CB 2.344 40.376 38.000 0.053 0.000 1.289 84 I HN 0.618 nan 8.210 nan 0.000 0.438 85 G N 4.437 113.186 108.800 -0.085 0.000 2.646 85 G HA2 0.626 4.586 3.960 0.000 0.000 0.291 85 G HA3 0.626 4.586 3.960 0.000 0.000 0.291 85 G C -1.963 172.945 174.900 0.013 0.000 1.445 85 G CA -0.412 44.685 45.100 -0.004 0.000 0.814 85 G HN 0.286 nan 8.290 nan 0.000 0.495 86 V N 0.866 120.829 119.914 0.081 0.000 2.483 86 V HA 0.568 4.688 4.120 0.000 0.000 0.297 86 V C -0.381 175.779 176.094 0.110 0.000 1.027 86 V CA -0.537 61.825 62.300 0.103 0.000 0.855 86 V CB 1.389 33.296 31.823 0.140 0.000 0.995 86 V HN 0.609 nan 8.190 nan 0.000 0.424 87 L N 6.042 127.343 121.223 0.130 0.000 2.333 87 L HA 0.648 4.988 4.340 0.000 0.000 0.280 87 L C -0.769 176.285 176.870 0.306 0.000 1.004 87 L CA -0.385 54.576 54.840 0.202 0.000 0.820 87 L CB 2.003 44.172 42.059 0.182 0.000 1.247 87 L HN 0.475 nan 8.230 nan 0.000 0.416 88 I N 2.983 123.661 120.570 0.181 0.000 2.406 88 I HA 0.268 4.438 4.170 0.000 0.000 0.290 88 I C -0.039 175.899 176.117 -0.298 0.000 0.999 88 I CA -1.030 60.240 61.300 -0.050 0.000 1.124 88 I CB 2.013 40.023 38.000 0.016 0.000 1.289 88 I HN 0.460 nan 8.210 nan 0.000 0.441 89 K N 4.491 124.339 120.400 -0.921 0.000 2.484 89 K HA 0.268 4.588 4.320 0.000 0.000 0.280 89 K C 0.036 176.469 176.600 -0.278 0.000 1.013 89 K CA 0.374 56.099 56.287 -0.936 0.000 1.029 89 K CB 0.512 32.469 32.500 -0.905 0.000 0.902 89 K HN 0.749 nan 8.250 nan 0.000 0.481 90 G N 1.341 110.090 108.800 -0.085 0.000 3.119 90 G HA2 0.201 4.161 3.960 0.000 0.000 0.206 90 G HA3 0.201 4.161 3.960 0.000 0.000 0.206 90 G C 0.057 174.962 174.900 0.009 0.000 1.313 90 G CA -0.418 44.680 45.100 -0.004 0.000 1.010 90 G HN 0.566 nan 8.290 nan 0.000 0.578 91 S N -0.717 115.000 115.700 0.029 0.000 2.436 91 S HA 0.044 4.514 4.470 0.000 0.000 0.228 91 S C 1.601 176.229 174.600 0.047 0.000 1.014 91 S CA 1.322 59.539 58.200 0.029 0.000 0.950 91 S CB -0.289 62.926 63.200 0.026 0.000 0.784 91 S HN 0.955 nan 8.310 nan 0.000 0.504 92 T N -0.799 113.800 114.554 0.075 0.000 2.898 92 T HA 0.404 4.754 4.350 0.000 0.000 0.283 92 T C 0.799 175.580 174.700 0.136 0.000 1.059 92 T CA -0.692 61.468 62.100 0.100 0.000 0.958 92 T CB 0.361 69.293 68.868 0.106 0.000 1.594 92 T HN -0.122 nan 8.240 nan 0.000 0.598 93 M N 0.065 119.767 119.600 0.170 0.000 2.428 93 M HA 0.172 4.652 4.480 0.000 0.000 0.239 93 M C 1.592 178.014 176.300 0.203 0.000 1.121 93 M CA 0.355 55.754 55.300 0.164 0.000 1.019 93 M CB -1.847 30.898 32.600 0.241 0.000 1.485 93 M HN 0.884 nan 8.290 nan 0.000 0.484 94 H N 0.838 119.994 119.070 0.143 0.000 2.321 94 H HA -0.250 4.306 4.556 0.000 0.000 0.295 94 H C 1.761 177.141 175.328 0.086 0.000 1.102 94 H CA 2.571 58.690 56.048 0.119 0.000 1.266 94 H CB -0.292 29.507 29.762 0.062 0.000 1.363 94 H HN 0.309 nan 8.280 nan 0.000 0.492 95 F N 1.447 121.357 119.950 -0.066 0.000 2.065 95 F HA -0.200 4.327 4.527 0.000 0.000 0.298 95 F C 2.163 177.856 175.800 -0.179 0.000 1.112 95 F CA 2.128 60.044 58.000 -0.140 0.000 1.212 95 F CB -0.422 38.542 39.000 -0.059 0.000 0.975 95 F HN 0.224 nan 8.300 nan 0.000 0.476 96 E N -0.508 119.518 120.200 -0.291 0.000 2.058 96 E HA -0.228 4.122 4.350 0.000 0.000 0.194 96 E C 2.006 178.269 176.600 -0.562 0.000 0.997 96 E CA 2.149 58.245 56.400 -0.506 0.000 0.801 96 E CB -0.671 28.739 29.700 -0.482 0.000 0.746 96 E HN 0.581 nan 8.360 nan 0.000 0.450 97 Y N -0.214 119.985 120.300 -0.168 0.000 2.263 97 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 97 Y C 2.042 177.846 175.900 -0.159 0.000 1.130 97 Y CA 0.367 58.385 58.100 -0.138 0.000 1.179 97 Y CB -0.175 38.235 38.460 -0.084 0.000 0.998 97 Y HN 0.054 nan 8.280 nan 0.000 0.532 98 I N -0.823 119.652 120.570 -0.159 0.000 2.202 98 I HA -0.262 3.908 4.170 0.000 0.000 0.242 98 I C 2.257 178.292 176.117 -0.137 0.000 1.091 98 I CA 1.280 62.502 61.300 -0.130 0.000 1.368 98 I CB -1.387 36.415 38.000 -0.329 0.000 1.058 98 I HN 0.118 nan 8.210 nan 0.000 0.410 99 S N 0.309 115.825 115.700 -0.307 0.000 2.359 99 S HA -0.257 4.213 4.470 0.000 0.000 0.224 99 S C 1.951 176.485 174.600 -0.110 0.000 1.035 99 S CA 1.604 59.641 58.200 -0.273 0.000 1.018 99 S CB -0.303 62.575 63.200 -0.536 0.000 0.876 99 S HN 0.470 nan 8.310 nan 0.000 0.448 100 E N 0.911 121.045 120.200 -0.110 0.000 2.058 100 E HA -0.168 4.182 4.350 0.000 0.000 0.194 100 E C 2.197 178.828 176.600 0.052 0.000 0.997 100 E CA 1.055 57.451 56.400 -0.007 0.000 0.801 100 E CB -0.236 29.446 29.700 -0.029 0.000 0.746 100 E HN 0.485 nan 8.360 nan 0.000 0.450 101 A N 0.315 123.150 122.820 0.024 0.000 1.902 101 A HA -0.130 4.190 4.320 0.000 0.000 0.217 101 A C 2.384 179.948 177.584 -0.034 0.000 1.181 101 A CA 1.401 53.443 52.037 0.009 0.000 0.623 101 A CB -0.571 18.476 19.000 0.078 0.000 0.818 101 A HN 0.223 nan 8.150 nan 0.000 0.443 102 V N -0.912 118.977 119.914 -0.041 0.000 2.358 102 V HA -0.184 3.936 4.120 0.000 0.000 0.246 102 V C 2.485 178.612 176.094 0.056 0.000 1.047 102 V CA 1.736 64.012 62.300 -0.041 0.000 1.035 102 V CB -0.563 31.242 31.823 -0.031 0.000 0.658 102 V HN 0.373 nan 8.190 nan 0.000 0.452 103 V N -0.387 119.582 119.914 0.092 0.000 2.332 103 V HA -0.316 3.804 4.120 0.000 0.000 0.248 103 V C 2.354 178.375 176.094 -0.121 0.000 1.055 103 V CA 2.464 64.755 62.300 -0.016 0.000 1.038 103 V CB -0.515 31.227 31.823 -0.135 0.000 0.651 103 V HN 0.682 nan 8.190 nan 0.000 0.450 104 H N -0.239 118.774 119.070 -0.096 0.000 2.395 104 H HA 0.082 4.638 4.556 0.000 0.000 0.299 104 H C 2.200 177.480 175.328 -0.081 0.000 1.070 104 H CA 1.439 57.433 56.048 -0.090 0.000 1.356 104 H CB -0.731 28.989 29.762 -0.070 0.000 1.401 104 H HN 0.485 nan 8.280 nan 0.000 0.524 105 G N 0.416 109.234 108.800 0.029 0.000 2.418 105 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 105 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 105 G C 1.622 176.497 174.900 -0.042 0.000 1.158 105 G CA 0.836 45.914 45.100 -0.036 0.000 0.771 105 G HN 0.278 nan 8.290 nan 0.000 0.545 106 L N -0.589 120.616 121.223 -0.030 0.000 2.017 106 L HA -0.073 4.267 4.340 0.000 0.000 0.208 106 L C 2.830 179.674 176.870 -0.043 0.000 1.073 106 L CA 1.446 56.274 54.840 -0.019 0.000 0.745 106 L CB -0.389 41.703 42.059 0.055 0.000 0.894 106 L HN 0.270 nan 8.230 nan 0.000 0.432 107 M N 0.059 119.609 119.600 -0.082 0.000 2.108 107 M HA -0.231 4.249 4.480 0.000 0.000 0.261 107 M C 2.376 178.635 176.300 -0.068 0.000 1.066 107 M CA 1.776 57.012 55.300 -0.106 0.000 1.107 107 M CB -0.490 31.999 32.600 -0.185 0.000 1.356 107 M HN 0.017 nan 8.290 nan 0.000 0.406 108 R N -0.742 119.729 120.500 -0.049 0.000 2.073 108 R HA -0.115 4.225 4.340 0.000 0.000 0.234 108 R C 1.866 178.150 176.300 -0.027 0.000 1.134 108 R CA 1.966 58.048 56.100 -0.030 0.000 0.952 108 R CB -0.527 29.764 30.300 -0.015 0.000 0.850 108 R HN 0.366 nan 8.270 nan 0.000 0.433 109 V N 0.514 120.411 119.914 -0.029 0.000 2.392 109 V HA -0.175 3.945 4.120 0.000 0.000 0.249 109 V C 2.374 178.457 176.094 -0.019 0.000 1.059 109 V CA 2.044 64.330 62.300 -0.023 0.000 1.051 109 V CB -0.766 31.039 31.823 -0.029 0.000 0.658 109 V HN 0.675 nan 8.190 nan 0.000 0.455 110 G N -0.511 108.274 108.800 -0.025 0.000 2.394 110 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 110 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 110 G C 1.550 176.439 174.900 -0.019 0.000 1.176 110 G CA 0.625 45.712 45.100 -0.021 0.000 0.786 110 G HN 0.459 nan 8.290 nan 0.000 0.533 111 L N 0.442 121.650 121.223 -0.025 0.000 2.141 111 L HA -0.018 4.322 4.340 0.000 0.000 0.209 111 L C 2.367 179.228 176.870 -0.014 0.000 1.094 111 L CA 0.868 55.695 54.840 -0.022 0.000 0.763 111 L CB -0.280 41.763 42.059 -0.028 0.000 0.908 111 L HN 0.098 nan 8.230 nan 0.000 0.437 112 D N -0.470 119.923 120.400 -0.013 0.000 2.103 112 D HA -0.134 4.506 4.640 0.000 0.000 0.199 112 D C 2.398 178.696 176.300 -0.003 0.000 0.978 112 D CA 1.729 55.724 54.000 -0.008 0.000 0.829 112 D CB -0.037 40.758 40.800 -0.007 0.000 0.981 112 D HN 0.286 nan 8.370 nan 0.000 0.464 113 S N -1.030 114.670 115.700 -0.001 0.000 2.446 113 S HA 0.172 4.642 4.470 0.000 0.000 0.225 113 S C 1.886 176.490 174.600 0.007 0.000 1.016 113 S CA 1.077 59.280 58.200 0.006 0.000 0.943 113 S CB 0.282 63.489 63.200 0.013 0.000 0.786 113 S HN 0.328 nan 8.310 nan 0.000 0.508 114 G N 0.304 109.106 108.800 0.002 0.000 2.179 114 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 114 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 114 G C 0.046 174.951 174.900 0.008 0.000 0.977 114 G CA 0.137 45.239 45.100 0.002 0.000 0.641 114 G HN 0.784 nan 8.290 nan 0.000 0.533 115 V N 2.046 121.969 119.914 0.013 0.000 2.432 115 V HA 0.453 4.573 4.120 0.000 0.000 0.275 115 V C -1.609 174.492 176.094 0.010 0.000 1.043 115 V CA -1.621 60.692 62.300 0.023 0.000 0.925 115 V CB 1.463 33.313 31.823 0.044 0.000 0.985 115 V HN 0.111 nan 8.190 nan 0.000 0.466 116 P HA 0.139 nan 4.420 nan 0.000 0.267 116 P C -0.786 176.510 177.300 -0.008 0.000 1.205 116 P CA 0.128 63.227 63.100 -0.001 0.000 0.765 116 P CB 0.496 32.198 31.700 0.003 0.000 0.828 117 V N 5.719 125.623 119.914 -0.016 0.000 2.378 117 V HA 0.263 4.383 4.120 0.000 0.000 0.288 117 V C 0.188 176.267 176.094 -0.024 0.000 1.016 117 V CA -0.688 61.597 62.300 -0.026 0.000 0.840 117 V CB 1.388 33.196 31.823 -0.026 0.000 0.994 117 V HN 0.387 nan 8.190 nan 0.000 0.431 118 I N 4.630 125.172 120.570 -0.046 0.000 2.395 118 I HA 0.247 4.417 4.170 0.000 0.000 0.289 118 I C -0.034 175.994 176.117 -0.148 0.000 1.023 118 I CA -0.376 60.883 61.300 -0.067 0.000 1.350 118 I CB 0.840 38.805 38.000 -0.059 0.000 1.409 118 I HN 0.552 nan 8.210 nan 0.000 0.507 119 F N 5.720 125.482 119.950 -0.312 0.000 2.509 119 F HA 0.440 4.967 4.527 -0.000 0.000 0.350 119 F C 1.049 176.399 175.800 -0.750 0.000 1.220 119 F CA -0.580 57.191 58.000 -0.381 0.000 1.151 119 F CB 0.268 39.129 39.000 -0.232 0.000 1.379 119 F HN 0.514 nan 8.300 nan 0.000 0.610 120 G N 6.666 114.701 108.800 -1.275 0.000 4.084 120 G HA2 0.322 4.282 3.960 0.000 0.000 0.293 120 G HA3 0.322 4.282 3.960 0.000 0.000 0.293 120 G C -0.923 173.180 174.900 -1.329 0.000 1.303 120 G CA -0.259 43.505 45.100 -2.227 0.000 1.289 120 G HN 0.472 nan 8.290 nan 0.000 0.609 121 L N 0.857 121.338 121.223 -1.237 0.000 2.282 121 L HA 0.564 4.904 4.340 0.000 0.000 0.288 121 L C -0.334 176.331 176.870 -0.342 0.000 1.033 121 L CA -0.691 53.675 54.840 -0.791 0.000 0.807 121 L CB 1.379 42.758 42.059 -1.134 0.000 1.209 121 L HN 0.024 nan 8.230 nan 0.000 0.423 122 L N 4.327 125.512 121.223 -0.063 0.000 2.275 122 L HA 0.478 4.818 4.340 0.000 0.000 0.288 122 L C -0.051 176.886 176.870 0.112 0.000 1.046 122 L CA -0.518 54.370 54.840 0.079 0.000 0.805 122 L CB 1.433 43.559 42.059 0.111 0.000 1.193 122 L HN 0.672 nan 8.230 nan 0.000 0.426 123 T N 0.666 115.326 114.554 0.177 0.000 3.154 123 T HA 0.510 4.860 4.350 0.000 0.000 0.381 123 T C -0.234 174.653 174.700 0.311 0.000 1.368 123 T CA -0.693 61.597 62.100 0.316 0.000 1.155 123 T CB 0.502 69.529 68.868 0.264 0.000 1.120 123 T HN 0.309 nan 8.240 nan 0.000 0.570 124 V N 1.337 121.370 119.914 0.197 0.000 3.093 124 V HA 0.609 4.729 4.120 0.000 0.000 0.320 124 V C 1.062 177.055 176.094 -0.168 0.000 1.093 124 V CA -1.213 61.110 62.300 0.037 0.000 1.016 124 V CB 1.323 33.168 31.823 0.035 0.000 1.096 124 V HN 0.634 nan 8.190 nan 0.000 0.452 125 L N 0.996 122.135 121.223 -0.141 0.000 2.307 125 L HA 0.283 4.623 4.340 0.000 0.000 0.211 125 L C 0.582 177.359 176.870 -0.154 0.000 1.099 125 L CA 0.865 55.581 54.840 -0.206 0.000 0.816 125 L CB -0.389 41.595 42.059 -0.125 0.000 0.952 125 L HN 1.035 nan 8.230 nan 0.000 0.455 126 N N -3.068 115.581 118.700 -0.085 0.000 2.825 126 N HA 0.074 4.814 4.740 0.000 0.000 0.253 126 N C 0.157 175.661 175.510 -0.010 0.000 1.426 126 N CA -0.685 52.336 53.050 -0.048 0.000 0.851 126 N CB 0.846 39.309 38.487 -0.040 0.000 1.470 126 N HN -0.181 nan 8.380 nan 0.000 0.517 127 E N 0.123 120.330 120.200 0.010 0.000 2.097 127 E HA -0.239 4.111 4.350 0.000 0.000 0.196 127 E C 0.823 177.440 176.600 0.029 0.000 1.000 127 E CA 1.871 58.290 56.400 0.032 0.000 0.804 127 E CB -0.086 29.636 29.700 0.037 0.000 0.740 127 E HN 0.651 nan 8.360 nan 0.000 0.454 128 E N 0.452 120.660 120.200 0.014 0.000 2.097 128 E HA -0.218 4.132 4.350 0.000 0.000 0.196 128 E C 2.164 178.785 176.600 0.035 0.000 1.000 128 E CA 1.674 58.083 56.400 0.015 0.000 0.804 128 E CB -0.234 29.456 29.700 -0.017 0.000 0.740 128 E HN 0.446 nan 8.360 nan 0.000 0.454 129 Q N -0.371 119.440 119.800 0.017 0.000 2.124 129 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 129 Q C 2.172 178.214 176.000 0.070 0.000 0.977 129 Q CA 1.304 57.133 55.803 0.042 0.000 0.850 129 Q CB -0.185 28.564 28.738 0.017 0.000 0.901 129 Q HN 0.315 nan 8.270 nan 0.000 0.429 130 A N 0.972 123.823 122.820 0.050 0.000 1.873 130 A HA -0.133 4.187 4.320 0.000 0.000 0.215 130 A C 2.079 179.682 177.584 0.032 0.000 1.186 130 A CA 0.974 53.036 52.037 0.041 0.000 0.616 130 A CB -0.653 18.382 19.000 0.057 0.000 0.823 130 A HN 0.266 nan 8.150 nan 0.000 0.442 131 L N -2.137 119.117 121.223 0.052 0.000 2.083 131 L HA -0.205 4.135 4.340 0.000 0.000 0.209 131 L C 2.603 179.513 176.870 0.068 0.000 1.083 131 L CA 1.734 56.602 54.840 0.046 0.000 0.752 131 L CB -0.682 41.409 42.059 0.054 0.000 0.899 131 L HN 0.554 nan 8.230 nan 0.000 0.433 132 Y N 1.184 121.462 120.300 -0.038 0.000 2.224 132 Y HA -0.211 4.339 4.550 -0.000 0.000 0.289 132 Y C 2.470 178.333 175.900 -0.061 0.000 1.146 132 Y CA 1.493 59.574 58.100 -0.031 0.000 1.182 132 Y CB -0.131 38.319 38.460 -0.016 0.000 0.983 132 Y HN -0.002 nan 8.280 nan 0.000 0.524 133 R N -0.525 119.930 120.500 -0.074 0.000 2.313 133 R HA 0.189 4.529 4.340 0.000 0.000 0.199 133 R C 1.413 177.517 176.300 -0.326 0.000 0.958 133 R CA 0.501 56.385 56.100 -0.360 0.000 1.047 133 R CB -0.020 29.949 30.300 -0.551 0.000 0.955 133 R HN 0.286 nan 8.270 nan 0.000 0.481 134 A N -0.348 122.359 122.820 -0.189 0.000 2.430 134 A HA 0.374 4.694 4.320 0.000 0.000 0.243 134 A C 1.286 178.771 177.584 -0.164 0.000 1.254 134 A CA 0.403 52.340 52.037 -0.168 0.000 0.914 134 A CB 0.366 19.313 19.000 -0.089 0.000 0.998 134 A HN 0.335 nan 8.150 nan 0.000 0.515 135 G N -1.245 107.444 108.800 -0.185 0.000 2.194 135 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 135 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 135 G C 0.016 174.851 174.900 -0.108 0.000 0.987 135 G CA 0.190 45.191 45.100 -0.166 0.000 0.635 135 G HN 0.283 nan 8.290 nan 0.000 0.520 136 L N 0.686 121.870 121.223 -0.065 0.000 2.468 136 L HA 0.468 4.809 4.340 0.000 0.000 0.254 136 L C 1.223 178.123 176.870 0.051 0.000 1.171 136 L CA 0.165 55.001 54.840 -0.007 0.000 0.809 136 L CB -0.123 41.944 42.059 0.013 0.000 1.155 136 L HN 0.353 nan 8.230 nan 0.000 0.473 137 N N 1.393 120.137 118.700 0.074 0.000 2.710 137 N HA -0.224 4.516 4.740 0.000 0.000 0.249 137 N C 0.970 176.597 175.510 0.196 0.000 1.059 137 N CA 1.075 54.204 53.050 0.131 0.000 0.720 137 N CB -1.274 37.312 38.487 0.165 0.000 0.983 137 N HN 1.026 nan 8.380 nan 0.000 0.544 138 G N -2.619 106.237 108.800 0.094 0.000 2.143 138 G HA2 -0.177 3.783 3.960 0.000 0.000 0.249 138 G HA3 -0.177 3.783 3.960 0.000 0.000 0.249 138 G C 0.508 175.380 174.900 -0.047 0.000 0.981 138 G CA 0.747 45.897 45.100 0.083 0.000 0.665 138 G HN 0.905 nan 8.290 nan 0.000 0.528 139 G N -1.206 107.385 108.800 -0.347 0.000 2.531 139 G HA2 0.589 4.549 3.960 0.000 0.000 0.313 139 G HA3 0.589 4.549 3.960 0.000 0.000 0.313 139 G C -0.496 174.185 174.900 -0.365 0.000 1.238 139 G CA -0.149 44.379 45.100 -0.953 0.000 0.994 139 G HN 0.820 nan 8.290 nan 0.000 0.493 140 H N -0.040 118.798 119.070 -0.386 0.000 2.489 140 H HA 0.345 4.901 4.556 0.000 0.000 0.322 140 H C 0.023 175.301 175.328 -0.083 0.000 1.091 140 H CA -0.823 55.118 56.048 -0.178 0.000 1.291 140 H CB 1.010 30.690 29.762 -0.138 0.000 1.436 140 H HN 0.316 nan 8.280 nan 0.000 0.480 141 N N 3.235 121.607 118.700 -0.548 0.000 2.399 141 N HA -0.036 4.704 4.740 0.000 0.000 0.259 141 N C 0.113 175.154 175.510 -0.782 0.000 1.160 141 N CA 0.217 52.962 53.050 -0.507 0.000 0.946 141 N CB 0.095 38.374 38.487 -0.346 0.000 1.156 141 N HN 0.659 nan 8.380 nan 0.000 0.489 142 H N 1.830 120.379 119.070 -0.868 0.000 2.521 142 H HA 0.052 4.608 4.556 0.000 0.000 0.286 142 H C 1.784 176.181 175.328 -1.551 0.000 1.034 142 H CA 1.138 56.537 56.048 -1.082 0.000 1.278 142 H CB -0.049 29.159 29.762 -0.922 0.000 1.386 142 H HN 0.711 nan 8.280 nan 0.000 0.567 143 G N 0.192 108.380 108.800 -1.020 0.000 2.432 143 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 143 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 143 G C 1.498 176.198 174.900 -0.334 0.000 1.135 143 G CA 0.822 45.548 45.100 -0.623 0.000 0.767 143 G HN 0.481 nan 8.290 nan 0.000 0.550 144 N N 0.789 119.281 118.700 -0.347 0.000 2.084 144 N HA -0.112 4.628 4.740 0.000 0.000 0.190 144 N C 1.591 177.042 175.510 -0.100 0.000 1.030 144 N CA 1.157 54.109 53.050 -0.162 0.000 0.849 144 N CB -0.125 38.276 38.487 -0.144 0.000 1.012 144 N HN 0.165 nan 8.380 nan 0.000 0.423 145 D N 0.471 120.742 120.400 -0.216 0.000 2.123 145 D HA -0.162 4.479 4.640 0.000 0.000 0.196 145 D C 1.681 178.036 176.300 0.092 0.000 0.992 145 D CA 0.882 54.837 54.000 -0.075 0.000 0.833 145 D CB -0.360 40.355 40.800 -0.143 0.000 0.954 145 D HN 0.432 nan 8.370 nan 0.000 0.455 146 W N 1.439 122.744 121.300 0.008 0.000 2.363 146 W HA 0.049 4.709 4.660 0.000 0.000 0.296 146 W C 2.555 179.071 176.519 -0.004 0.000 1.212 146 W CA 0.792 58.141 57.345 0.007 0.000 1.260 146 W CB -1.513 27.950 29.460 0.005 0.000 1.131 146 W HN 0.025 nan 8.180 nan 0.000 0.530 147 G N 0.082 109.004 108.800 0.203 0.000 2.421 147 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 147 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 147 G C 1.767 176.689 174.900 0.036 0.000 1.171 147 G CA 1.535 46.706 45.100 0.119 0.000 0.775 147 G HN 0.232 nan 8.290 nan 0.000 0.543 148 S N 1.013 116.740 115.700 0.044 0.000 2.368 148 S HA 0.022 4.492 4.470 0.000 0.000 0.224 148 S C 2.811 177.351 174.600 -0.100 0.000 1.029 148 S CA 1.143 59.284 58.200 -0.098 0.000 0.988 148 S CB -0.403 62.860 63.200 0.105 0.000 0.838 148 S HN 0.588 nan 8.310 nan 0.000 0.462 149 A N 1.758 124.594 122.820 0.027 0.000 1.908 149 A HA -0.003 4.317 4.320 0.000 0.000 0.218 149 A C 2.362 179.949 177.584 0.006 0.000 1.181 149 A CA 1.881 53.942 52.037 0.040 0.000 0.627 149 A CB -1.178 17.891 19.000 0.116 0.000 0.818 149 A HN 0.522 nan 8.150 nan 0.000 0.445 150 A N -0.653 122.175 122.820 0.014 0.000 1.877 150 A HA -0.031 4.289 4.320 0.000 0.000 0.216 150 A C 2.256 179.817 177.584 -0.038 0.000 1.186 150 A CA 1.883 53.919 52.037 -0.001 0.000 0.620 150 A CB -1.067 17.943 19.000 0.017 0.000 0.822 150 A HN 0.426 nan 8.150 nan 0.000 0.443 151 V N 0.046 119.899 119.914 -0.102 0.000 2.287 151 V HA -0.298 3.822 4.120 0.000 0.000 0.248 151 V C 2.564 178.595 176.094 -0.106 0.000 1.053 151 V CA 2.448 64.663 62.300 -0.141 0.000 1.027 151 V CB -0.720 30.893 31.823 -0.350 0.000 0.646 151 V HN 0.779 nan 8.190 nan 0.000 0.447 152 E N -0.581 119.551 120.200 -0.114 0.000 2.051 152 E HA -0.241 4.109 4.350 0.000 0.000 0.192 152 E C 2.295 178.880 176.600 -0.025 0.000 0.991 152 E CA 1.463 57.829 56.400 -0.056 0.000 0.799 152 E CB -0.059 29.618 29.700 -0.039 0.000 0.748 152 E HN 0.366 nan 8.360 nan 0.000 0.449 153 M N -0.101 119.488 119.600 -0.018 0.000 2.175 153 M HA -0.025 4.455 4.480 0.000 0.000 0.264 153 M C 2.393 178.692 176.300 -0.002 0.000 1.063 153 M CA 1.365 56.662 55.300 -0.006 0.000 1.119 153 M CB -1.241 31.358 32.600 -0.001 0.000 1.377 153 M HN 0.242 nan 8.290 nan 0.000 0.415 154 G N 0.323 109.121 108.800 -0.003 0.000 2.418 154 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 154 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 154 G C 1.701 176.605 174.900 0.007 0.000 1.158 154 G CA 0.497 45.602 45.100 0.008 0.000 0.771 154 G HN 0.400 nan 8.290 nan 0.000 0.545 155 L N -0.169 121.054 121.223 0.000 0.000 2.072 155 L HA 0.020 4.360 4.340 0.000 0.000 0.205 155 L C 2.888 179.761 176.870 0.004 0.000 1.079 155 L CA 1.044 55.886 54.840 0.004 0.000 0.752 155 L CB -0.266 41.794 42.059 0.002 0.000 0.906 155 L HN 0.151 nan 8.230 nan 0.000 0.436 156 K N 0.267 120.668 120.400 0.002 0.000 2.283 156 K HA -0.054 4.266 4.320 0.000 0.000 0.202 156 K C 1.985 178.587 176.600 0.003 0.000 1.048 156 K CA 1.070 57.359 56.287 0.003 0.000 0.948 156 K CB -0.125 32.376 32.500 0.001 0.000 0.742 156 K HN 0.248 nan 8.250 nan 0.000 0.458 157 A N 1.036 123.858 122.820 0.004 0.000 2.209 157 A HA 0.046 4.366 4.320 0.000 0.000 0.212 157 A C 0.205 177.793 177.584 0.006 0.000 1.158 157 A CA 0.347 52.387 52.037 0.006 0.000 0.742 157 A CB -0.318 18.688 19.000 0.009 0.000 0.790 157 A HN 0.202 nan 8.150 nan 0.000 0.472 158 L N 0.000 121.227 121.223 0.006 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.006 0.000 0.813 158 L CB 0.000 42.062 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502