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 1wpu_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.816 174.700 0.193 0.000 1.109 2 T CA 0.000 62.203 62.100 0.172 0.000 1.349 2 T CB 0.000 68.925 68.868 0.095 0.000 0.612 3 L N 3.012 124.245 121.223 0.018 0.000 2.410 3 L HA 0.330 4.670 4.340 0.000 0.000 0.273 3 L C 0.677 177.510 176.870 -0.062 0.000 1.152 3 L CA -0.479 54.244 54.840 -0.196 0.000 0.855 3 L CB 0.234 42.136 42.059 -0.263 0.000 1.129 3 L HN 0.681 nan 8.230 nan 0.000 0.463 4 H N 2.773 121.769 119.070 -0.123 0.000 2.819 4 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 4 H C 0.990 176.294 175.328 -0.040 0.000 1.058 4 H CA 0.549 56.569 56.048 -0.047 0.000 1.471 4 H CB 1.230 30.980 29.762 -0.020 0.000 1.480 4 H HN 0.659 nan 8.280 nan 0.000 0.517 5 K N 3.665 123.885 120.400 -0.300 0.000 2.127 5 K HA -0.205 4.115 4.320 0.000 0.000 0.208 5 K C 1.489 178.058 176.600 -0.052 0.000 1.047 5 K CA 2.222 58.406 56.287 -0.171 0.000 0.927 5 K CB -0.585 31.797 32.500 -0.197 0.000 0.716 5 K HN 0.911 nan 8.250 nan 0.000 0.450 6 E N -0.721 119.496 120.200 0.029 0.000 2.489 6 E HA 0.063 4.413 4.350 0.000 0.000 0.193 6 E C 0.747 177.531 176.600 0.307 0.000 1.057 6 E CA 0.091 56.611 56.400 0.201 0.000 0.866 6 E CB 0.341 30.203 29.700 0.270 0.000 0.916 6 E HN 0.508 nan 8.360 nan 0.000 0.500 7 R N 0.809 121.510 120.500 0.336 0.000 2.668 7 R HA 0.236 4.576 4.340 0.000 0.000 0.435 7 R C -0.318 176.147 176.300 0.276 0.000 1.059 7 R CA -0.297 56.058 56.100 0.425 0.000 1.073 7 R CB 0.588 31.093 30.300 0.343 0.000 1.401 7 R HN -0.146 nan 8.270 nan 0.000 0.590 8 R N 1.475 122.026 120.500 0.083 0.000 2.459 8 R HA 0.084 4.424 4.340 0.000 0.000 0.301 8 R C 1.357 177.594 176.300 -0.106 0.000 1.286 8 R CA -0.036 56.043 56.100 -0.036 0.000 1.046 8 R CB 0.090 30.353 30.300 -0.062 0.000 1.071 8 R HN 0.300 nan 8.270 nan 0.000 0.512 9 I N 1.976 122.487 120.570 -0.098 0.000 2.185 9 I HA -0.287 3.883 4.170 0.000 0.000 0.246 9 I C 1.931 177.938 176.117 -0.184 0.000 1.088 9 I CA 1.950 63.104 61.300 -0.244 0.000 1.347 9 I CB -0.046 37.958 38.000 0.006 0.000 1.041 9 I HN 0.722 nan 8.210 nan 0.000 0.415 10 G N 0.238 108.980 108.800 -0.097 0.000 2.434 10 G HA2 -0.304 3.656 3.960 0.000 0.000 0.214 10 G HA3 -0.304 3.656 3.960 0.000 0.000 0.214 10 G C 1.735 176.589 174.900 -0.077 0.000 1.202 10 G CA 0.854 45.918 45.100 -0.061 0.000 0.788 10 G HN 0.393 nan 8.290 nan 0.000 0.539 11 R N -0.011 120.437 120.500 -0.086 0.000 2.091 11 R HA 0.033 4.374 4.340 0.000 0.000 0.238 11 R C 2.569 178.805 176.300 -0.106 0.000 1.136 11 R CA 1.153 57.203 56.100 -0.082 0.000 0.959 11 R CB -0.369 29.886 30.300 -0.075 0.000 0.856 11 R HN 0.399 nan 8.270 nan 0.000 0.437 12 L N 0.539 121.663 121.223 -0.165 0.000 2.056 12 L HA -0.156 4.184 4.340 0.000 0.000 0.207 12 L C 2.716 179.468 176.870 -0.197 0.000 1.078 12 L CA 1.582 56.291 54.840 -0.218 0.000 0.749 12 L CB -0.503 41.320 42.059 -0.394 0.000 0.901 12 L HN 0.385 nan 8.230 nan 0.000 0.433 13 S N -0.788 114.800 115.700 -0.186 0.000 2.383 13 S HA -0.127 4.343 4.470 0.000 0.000 0.227 13 S C 1.893 176.462 174.600 -0.052 0.000 1.026 13 S CA 1.142 59.272 58.200 -0.116 0.000 0.981 13 S CB -0.705 62.450 63.200 -0.074 0.000 0.818 13 S HN 0.165 nan 8.310 nan 0.000 0.472 14 V N 2.077 121.968 119.914 -0.038 0.000 2.379 14 V HA -0.026 4.094 4.120 0.000 0.000 0.245 14 V C 2.558 178.635 176.094 -0.028 0.000 1.044 14 V CA 1.548 63.847 62.300 -0.001 0.000 1.036 14 V CB -0.808 31.023 31.823 0.014 0.000 0.664 14 V HN 0.463 nan 8.190 nan 0.000 0.453 15 L N -0.674 120.517 121.223 -0.053 0.000 2.131 15 L HA -0.166 4.174 4.340 0.000 0.000 0.210 15 L C 2.412 179.249 176.870 -0.056 0.000 1.092 15 L CA 1.088 55.894 54.840 -0.057 0.000 0.759 15 L CB -0.501 41.520 42.059 -0.063 0.000 0.903 15 L HN 0.356 nan 8.230 nan 0.000 0.435 16 L N -0.283 120.902 121.223 -0.063 0.000 2.044 16 L HA -0.173 4.167 4.340 0.000 0.000 0.205 16 L C 2.263 179.108 176.870 -0.042 0.000 1.075 16 L CA 1.550 56.356 54.840 -0.056 0.000 0.747 16 L CB -0.448 41.570 42.059 -0.069 0.000 0.903 16 L HN 0.087 nan 8.230 nan 0.000 0.435 17 L N -0.617 120.589 121.223 -0.029 0.000 2.093 17 L HA -0.095 4.245 4.340 0.000 0.000 0.208 17 L C 1.859 178.716 176.870 -0.022 0.000 1.085 17 L CA 1.656 56.490 54.840 -0.010 0.000 0.755 17 L CB -0.454 41.624 42.059 0.033 0.000 0.904 17 L HN 0.261 nan 8.230 nan 0.000 0.435 18 L N -0.001 121.183 121.223 -0.065 0.000 2.645 18 L HA 0.099 4.439 4.340 0.000 0.000 0.234 18 L C -0.015 176.809 176.870 -0.077 0.000 1.165 18 L CA -0.198 54.566 54.840 -0.128 0.000 0.944 18 L CB -0.714 41.245 42.059 -0.167 0.000 1.149 18 L HN 0.262 nan 8.230 nan 0.000 0.446 19 N N 0.297 118.969 118.700 -0.046 0.000 2.384 19 N HA 0.279 5.019 4.740 0.000 0.000 0.301 19 N C -0.081 175.416 175.510 -0.022 0.000 1.133 19 N CA -0.321 52.709 53.050 -0.033 0.000 0.853 19 N CB 1.663 40.130 38.487 -0.033 0.000 1.241 19 N HN 0.082 nan 8.380 nan 0.000 0.502 20 E N -0.328 119.862 120.200 -0.016 0.000 2.876 20 E HA 0.266 4.616 4.350 0.000 0.000 0.208 20 E C -0.520 176.073 176.600 -0.012 0.000 0.981 20 E CA -0.377 56.016 56.400 -0.012 0.000 1.174 20 E CB 0.895 30.593 29.700 -0.003 0.000 1.047 20 E HN 0.551 nan 8.360 nan 0.000 0.477 21 A N 1.411 124.223 122.820 -0.014 0.000 2.520 21 A HA 0.305 4.625 4.320 0.000 0.000 0.245 21 A C 1.525 179.102 177.584 -0.012 0.000 1.072 21 A CA 0.766 52.796 52.037 -0.012 0.000 0.761 21 A CB -0.002 18.991 19.000 -0.012 0.000 1.004 21 A HN 0.429 nan 8.150 nan 0.000 0.499 22 E N 1.492 121.686 120.200 -0.010 0.000 2.130 22 E HA 0.144 4.494 4.350 0.000 0.000 0.196 22 E C 0.850 177.445 176.600 -0.009 0.000 0.998 22 E CA 2.190 58.584 56.400 -0.010 0.000 0.806 22 E CB -0.642 29.054 29.700 -0.007 0.000 0.738 22 E HN 1.766 nan 8.360 nan 0.000 0.459 23 E N -1.765 118.430 120.200 -0.008 0.000 2.759 23 E HA 0.664 5.014 4.350 0.000 0.000 0.318 23 E C 0.437 177.034 176.600 -0.005 0.000 1.093 23 E CA 0.531 56.928 56.400 -0.006 0.000 0.762 23 E CB 0.032 29.730 29.700 -0.004 0.000 1.543 23 E HN 0.706 nan 8.360 nan 0.000 0.381 24 S N -0.243 115.453 115.700 -0.007 0.000 2.517 24 S HA 0.318 4.788 4.470 0.000 0.000 0.214 24 S C 1.630 176.229 174.600 -0.003 0.000 0.991 24 S CA 1.003 59.200 58.200 -0.006 0.000 0.906 24 S CB -0.192 63.001 63.200 -0.011 0.000 0.789 24 S HN 1.130 nan 8.310 nan 0.000 0.513 25 T N 1.100 115.653 114.554 -0.001 0.000 3.935 25 T HA -0.247 4.103 4.350 0.000 0.000 0.346 25 T C 0.831 175.535 174.700 0.007 0.000 0.758 25 T CA 1.211 63.314 62.100 0.004 0.000 1.874 25 T CB -1.802 67.070 68.868 0.008 0.000 1.875 25 T HN 0.762 nan 8.240 nan 0.000 0.802 26 Q N -0.342 119.457 119.800 -0.000 0.000 2.230 26 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 26 Q C 2.269 178.271 176.000 0.004 0.000 0.963 26 Q CA 1.310 57.112 55.803 -0.003 0.000 0.866 26 Q CB 0.076 28.803 28.738 -0.018 0.000 0.931 26 Q HN 0.646 nan 8.270 nan 0.000 0.452 27 V N 1.162 121.079 119.914 0.005 0.000 2.270 27 V HA -0.265 3.855 4.120 0.000 0.000 0.245 27 V C 1.854 177.971 176.094 0.039 0.000 1.043 27 V CA 2.194 64.503 62.300 0.016 0.000 1.014 27 V CB -0.536 31.294 31.823 0.011 0.000 0.645 27 V HN 0.410 nan 8.190 nan 0.000 0.447 28 E N -0.138 120.082 120.200 0.033 0.000 2.160 28 E HA -0.286 4.064 4.350 0.000 0.000 0.195 28 E C 2.209 178.841 176.600 0.054 0.000 0.991 28 E CA 1.419 57.844 56.400 0.041 0.000 0.810 28 E CB -0.133 29.585 29.700 0.029 0.000 0.742 28 E HN 0.712 nan 8.360 nan 0.000 0.466 29 E N 1.001 121.231 120.200 0.050 0.000 2.047 29 E HA -0.176 4.174 4.350 0.000 0.000 0.191 29 E C 2.133 178.798 176.600 0.108 0.000 0.987 29 E CA 0.674 57.111 56.400 0.063 0.000 0.799 29 E CB 0.032 29.759 29.700 0.045 0.000 0.752 29 E HN 0.205 nan 8.360 nan 0.000 0.449 30 L N 0.745 122.036 121.223 0.113 0.000 2.046 30 L HA -0.180 4.160 4.340 0.000 0.000 0.208 30 L C 2.409 179.459 176.870 0.300 0.000 1.077 30 L CA 1.366 56.334 54.840 0.214 0.000 0.747 30 L CB -0.359 41.742 42.059 0.071 0.000 0.896 30 L HN 0.183 nan 8.230 nan 0.000 0.432 31 E N -0.258 120.049 120.200 0.179 0.000 2.106 31 E HA -0.242 4.108 4.350 0.000 0.000 0.192 31 E C 2.225 178.889 176.600 0.107 0.000 0.984 31 E CA 0.713 57.201 56.400 0.148 0.000 0.806 31 E CB -0.125 29.634 29.700 0.098 0.000 0.750 31 E HN 0.350 nan 8.360 nan 0.000 0.458 32 R N 1.101 121.657 120.500 0.094 0.000 2.115 32 R HA -0.138 4.202 4.340 0.000 0.000 0.230 32 R C 0.883 177.216 176.300 0.055 0.000 1.111 32 R CA 1.348 57.485 56.100 0.062 0.000 0.976 32 R CB 0.130 30.463 30.300 0.055 0.000 0.870 32 R HN 0.021 nan 8.270 nan 0.000 0.445 33 D N -1.068 119.392 120.400 0.100 0.000 2.363 33 D HA 0.083 4.723 4.640 0.000 0.000 0.226 33 D C 0.937 177.184 176.300 -0.088 0.000 1.020 33 D CA 1.078 55.115 54.000 0.061 0.000 0.892 33 D CB 0.681 41.603 40.800 0.204 0.000 0.900 33 D HN 0.555 nan 8.370 nan 0.000 0.531 34 G N -0.136 108.635 108.800 -0.049 0.000 2.179 34 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 34 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 34 G C -0.067 174.753 174.900 -0.132 0.000 0.990 34 G CA -0.389 44.630 45.100 -0.136 0.000 0.646 34 G HN 0.187 nan 8.290 nan 0.000 0.517 35 W N 1.569 122.885 121.300 0.027 0.000 2.202 35 W HA 0.671 5.330 4.660 -0.000 0.000 0.332 35 W C 0.587 177.128 176.519 0.038 0.000 1.263 35 W CA -0.546 56.821 57.345 0.037 0.000 1.223 35 W CB 0.693 30.174 29.460 0.035 0.000 1.128 35 W HN -0.213 nan 8.180 nan 0.000 0.573 36 K N 2.374 122.966 120.400 0.319 0.000 2.213 36 K HA 0.535 4.855 4.320 0.000 0.000 0.270 36 K C -0.826 175.892 176.600 0.196 0.000 1.002 36 K CA -0.744 55.662 56.287 0.198 0.000 0.868 36 K CB 1.389 33.980 32.500 0.152 0.000 1.093 36 K HN 0.264 nan 8.250 nan 0.000 0.454 37 V N 1.428 121.426 119.914 0.140 0.000 2.823 37 V HA 0.485 4.605 4.120 0.000 0.000 0.312 37 V C -0.534 175.611 176.094 0.084 0.000 1.072 37 V CA -1.048 61.313 62.300 0.101 0.000 0.937 37 V CB 2.148 34.014 31.823 0.071 0.000 1.013 37 V HN 0.937 nan 8.190 nan 0.000 0.430 38 C N 5.521 124.872 119.300 0.085 0.000 2.608 38 C HA 0.811 5.271 4.460 0.000 0.000 0.325 38 C C -1.280 173.752 174.990 0.070 0.000 1.147 38 C CA -0.336 58.739 59.018 0.094 0.000 1.359 38 C CB 0.237 28.067 27.740 0.150 0.000 1.912 38 C HN 0.929 nan 8.230 nan 0.000 0.466 39 L N 5.462 126.673 121.223 -0.022 0.000 2.381 39 L HA 0.915 5.255 4.340 0.000 0.000 0.268 39 L C 0.552 177.178 176.870 -0.407 0.000 0.997 39 L CA 0.026 54.758 54.840 -0.179 0.000 0.818 39 L CB 2.217 44.195 42.059 -0.135 0.000 1.310 39 L HN 1.001 nan 8.230 nan 0.000 0.416 40 G N 1.656 109.861 108.800 -0.992 0.000 2.606 40 G HA2 0.627 4.588 3.960 0.000 0.000 0.300 40 G HA3 0.627 4.588 3.960 0.000 0.000 0.300 40 G C -2.150 172.056 174.900 -1.158 0.000 1.360 40 G CA -0.589 43.788 45.100 -1.204 0.000 0.783 40 G HN 0.512 nan 8.290 nan 0.000 0.484 41 K N -1.491 118.568 120.400 -0.568 0.000 2.523 41 K HA 0.784 5.104 4.320 0.000 0.000 0.257 41 K C -2.041 174.603 176.600 0.073 0.000 0.932 41 K CA -0.978 55.196 56.287 -0.189 0.000 0.812 41 K CB 2.636 35.048 32.500 -0.146 0.000 1.326 41 K HN 1.099 nan 8.250 nan 0.000 0.433 42 V N 0.266 120.256 119.914 0.127 0.000 3.000 42 V HA 0.763 4.883 4.120 0.000 0.000 0.300 42 V C -1.428 174.683 176.094 0.028 0.000 1.251 42 V CA -0.038 62.325 62.300 0.106 0.000 0.972 42 V CB 2.152 34.075 31.823 0.167 0.000 1.065 42 V HN 1.054 nan 8.190 nan 0.000 0.431 43 G N 2.626 111.422 108.800 -0.008 0.000 2.591 43 G HA2 0.776 4.736 3.960 0.000 0.000 0.306 43 G HA3 0.776 4.736 3.960 0.000 0.000 0.306 43 G C -1.011 173.858 174.900 -0.050 0.000 1.334 43 G CA 0.050 45.127 45.100 -0.039 0.000 0.981 43 G HN 1.310 nan 8.290 nan 0.000 0.491 44 S N 0.588 116.247 115.700 -0.068 0.000 2.645 44 S HA 0.374 4.844 4.470 0.000 0.000 0.268 44 S C 0.019 174.566 174.600 -0.090 0.000 1.110 44 S CA -0.559 57.590 58.200 -0.084 0.000 0.823 44 S CB 1.052 64.182 63.200 -0.115 0.000 1.091 44 S HN 0.492 nan 8.310 nan 0.000 0.466 45 M N 1.462 121.007 119.600 -0.091 0.000 2.356 45 M HA 0.310 4.790 4.480 0.000 0.000 0.262 45 M C -0.904 175.338 176.300 -0.097 0.000 1.097 45 M CA 0.143 55.396 55.300 -0.079 0.000 0.991 45 M CB 0.301 32.868 32.600 -0.056 0.000 1.450 45 M HN 0.376 nan 8.290 nan 0.000 0.495 46 D N 0.473 120.775 120.400 -0.163 0.000 2.481 46 D HA 0.334 4.974 4.640 0.000 0.000 0.246 46 D C 0.494 176.617 176.300 -0.296 0.000 1.109 46 D CA -0.037 53.809 54.000 -0.258 0.000 0.845 46 D CB 2.037 42.540 40.800 -0.495 0.000 1.160 46 D HN 0.069 nan 8.370 nan 0.000 0.534 47 A N 2.661 125.381 122.820 -0.166 0.000 1.978 47 A HA -0.258 4.062 4.320 0.000 0.000 0.220 47 A C 1.710 179.228 177.584 -0.110 0.000 1.170 47 A CA 1.699 53.664 52.037 -0.121 0.000 0.636 47 A CB -0.875 18.084 19.000 -0.068 0.000 0.810 47 A HN 0.776 nan 8.150 nan 0.000 0.448 48 H N -0.860 118.193 119.070 -0.028 0.000 2.456 48 H HA 0.024 4.580 4.556 0.000 0.000 0.296 48 H C 1.638 176.954 175.328 -0.021 0.000 1.079 48 H CA 1.674 57.714 56.048 -0.015 0.000 1.322 48 H CB -0.278 29.484 29.762 0.001 0.000 1.388 48 H HN 0.458 nan 8.280 nan 0.000 0.538 49 K N 0.450 120.626 120.400 -0.375 0.000 2.155 49 K HA -0.011 4.309 4.320 0.000 0.000 0.203 49 K C 2.078 178.618 176.600 -0.101 0.000 1.052 49 K CA 1.015 57.197 56.287 -0.176 0.000 0.948 49 K CB 0.186 32.535 32.500 -0.251 0.000 0.728 49 K HN 0.189 nan 8.250 nan 0.000 0.448 50 V N 1.776 121.613 119.914 -0.129 0.000 2.307 50 V HA -0.218 3.903 4.120 0.000 0.000 0.245 50 V C 2.151 178.150 176.094 -0.158 0.000 1.045 50 V CA 1.511 63.737 62.300 -0.123 0.000 1.024 50 V CB -0.357 31.393 31.823 -0.123 0.000 0.651 50 V HN 0.241 nan 8.190 nan 0.000 0.449 51 I N 0.703 121.202 120.570 -0.118 0.000 2.163 51 I HA -0.260 3.910 4.170 0.000 0.000 0.243 51 I C 2.679 178.749 176.117 -0.078 0.000 1.085 51 I CA 1.648 62.881 61.300 -0.112 0.000 1.347 51 I CB -0.619 37.359 38.000 -0.038 0.000 1.044 51 I HN 0.289 nan 8.210 nan 0.000 0.408 52 A N 0.686 123.496 122.820 -0.017 0.000 1.933 52 A HA -0.130 4.190 4.320 0.000 0.000 0.218 52 A C 2.550 180.118 177.584 -0.027 0.000 1.175 52 A CA 1.765 53.807 52.037 0.009 0.000 0.628 52 A CB -0.806 18.229 19.000 0.059 0.000 0.814 52 A HN 0.434 nan 8.150 nan 0.000 0.444 53 A N 0.041 122.828 122.820 -0.055 0.000 1.902 53 A HA -0.097 4.223 4.320 0.000 0.000 0.217 53 A C 2.113 179.610 177.584 -0.145 0.000 1.181 53 A CA 1.578 53.598 52.037 -0.028 0.000 0.623 53 A CB -0.608 18.411 19.000 0.032 0.000 0.818 53 A HN 0.503 nan 8.150 nan 0.000 0.443 54 I N -0.784 119.520 120.570 -0.443 0.000 2.252 54 I HA -0.234 3.936 4.170 0.000 0.000 0.245 54 I C 2.591 178.575 176.117 -0.222 0.000 1.102 54 I CA 1.685 62.591 61.300 -0.656 0.000 1.385 54 I CB -0.322 37.262 38.000 -0.693 0.000 1.064 54 I HN 0.518 nan 8.210 nan 0.000 0.414 55 E N 0.730 120.857 120.200 -0.122 0.000 2.051 55 E HA -0.210 4.140 4.350 0.000 0.000 0.192 55 E C 2.099 178.705 176.600 0.010 0.000 0.991 55 E CA 2.005 58.388 56.400 -0.029 0.000 0.799 55 E CB 0.053 29.759 29.700 0.010 0.000 0.748 55 E HN 0.398 nan 8.360 nan 0.000 0.449 56 T N 0.721 115.286 114.554 0.018 0.000 2.746 56 T HA -0.125 4.225 4.350 0.000 0.000 0.267 56 T C 1.857 176.599 174.700 0.070 0.000 1.039 56 T CA 1.322 63.449 62.100 0.045 0.000 1.142 56 T CB -0.270 68.627 68.868 0.048 0.000 0.866 56 T HN 0.317 nan 8.240 nan 0.000 0.444 57 A N 1.264 124.147 122.820 0.106 0.000 1.930 57 A HA -0.052 4.268 4.320 0.000 0.000 0.217 57 A C 2.606 180.270 177.584 0.132 0.000 1.175 57 A CA 1.751 53.886 52.037 0.163 0.000 0.627 57 A CB -0.759 18.449 19.000 0.347 0.000 0.815 57 A HN 0.432 nan 8.150 nan 0.000 0.443 58 S N -0.266 115.498 115.700 0.106 0.000 2.383 58 S HA -0.119 4.351 4.470 0.000 0.000 0.227 58 S C 1.927 176.569 174.600 0.070 0.000 1.026 58 S CA 1.563 59.816 58.200 0.088 0.000 0.981 58 S CB -0.169 63.065 63.200 0.058 0.000 0.818 58 S HN 0.624 nan 8.310 nan 0.000 0.472 59 K N 0.746 121.181 120.400 0.059 0.000 2.116 59 K HA 0.058 4.378 4.320 0.000 0.000 0.203 59 K C 2.095 178.726 176.600 0.052 0.000 1.052 59 K CA 0.817 57.135 56.287 0.052 0.000 0.952 59 K CB -0.052 32.476 32.500 0.046 0.000 0.729 59 K HN 0.037 nan 8.250 nan 0.000 0.446 60 K N 0.710 121.144 120.400 0.056 0.000 2.097 60 K HA -0.062 4.258 4.320 0.000 0.000 0.205 60 K C 1.970 178.600 176.600 0.051 0.000 1.050 60 K CA 1.490 57.807 56.287 0.051 0.000 0.938 60 K CB 0.040 32.572 32.500 0.053 0.000 0.718 60 K HN 0.121 nan 8.250 nan 0.000 0.442 61 S N -1.228 114.509 115.700 0.061 0.000 2.562 61 S HA 0.117 4.587 4.470 0.000 0.000 0.221 61 S C 1.389 176.024 174.600 0.059 0.000 0.975 61 S CA 0.358 58.594 58.200 0.060 0.000 0.918 61 S CB 0.096 63.339 63.200 0.072 0.000 0.772 61 S HN 0.376 nan 8.310 nan 0.000 0.531 62 G N 0.495 109.329 108.800 0.057 0.000 2.143 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 62 G C 0.609 175.546 174.900 0.062 0.000 0.991 62 G CA 0.234 45.366 45.100 0.054 0.000 0.689 62 G HN 0.576 nan 8.290 nan 0.000 0.522 63 V N 0.248 120.205 119.914 0.072 0.000 2.548 63 V HA 0.183 4.303 4.120 0.000 0.000 0.249 63 V C 1.488 177.626 176.094 0.073 0.000 1.055 63 V CA 2.167 64.517 62.300 0.084 0.000 1.065 63 V CB -0.451 31.430 31.823 0.096 0.000 0.681 63 V HN 0.859 nan 8.190 nan 0.000 0.462 64 I N -3.907 116.698 120.570 0.059 0.000 2.969 64 I HA 0.501 4.671 4.170 0.000 0.000 0.307 64 I C -0.429 175.714 176.117 0.042 0.000 1.149 64 I CA -0.977 60.352 61.300 0.047 0.000 1.008 64 I CB 1.774 39.798 38.000 0.039 0.000 1.232 64 I HN -0.185 nan 8.210 nan 0.000 0.435 65 Q N 1.910 121.732 119.800 0.037 0.000 2.330 65 Q HA 0.141 4.481 4.340 0.000 0.000 0.279 65 Q C 0.645 176.670 176.000 0.041 0.000 1.024 65 Q CA 0.121 55.946 55.803 0.036 0.000 0.900 65 Q CB 1.194 29.951 28.738 0.032 0.000 1.221 65 Q HN 0.819 nan 8.270 nan 0.000 0.396 66 S N 1.391 117.114 115.700 0.039 0.000 2.446 66 S HA -0.038 4.432 4.470 0.000 0.000 0.225 66 S C 0.668 175.293 174.600 0.043 0.000 1.016 66 S CA 0.819 59.043 58.200 0.041 0.000 0.943 66 S CB 0.179 63.401 63.200 0.035 0.000 0.786 66 S HN 0.730 nan 8.310 nan 0.000 0.508 67 E N 0.718 120.943 120.200 0.041 0.000 2.227 67 E HA 0.587 4.937 4.350 0.000 0.000 0.268 67 E C 0.407 177.040 176.600 0.055 0.000 0.990 67 E CA -0.506 55.919 56.400 0.042 0.000 0.856 67 E CB 0.099 29.817 29.700 0.031 0.000 1.159 67 E HN 0.678 nan 8.360 nan 0.000 0.401 68 G N -0.952 107.887 108.800 0.064 0.000 2.795 68 G HA2 -0.149 3.811 3.960 0.000 0.000 0.664 68 G HA3 -0.149 3.811 3.960 0.000 0.000 0.664 68 G C 0.181 175.179 174.900 0.163 0.000 1.381 68 G CA 0.410 45.564 45.100 0.090 0.000 0.853 68 G HN 1.585 nan 8.290 nan 0.000 0.545 69 Y N 0.540 120.845 120.300 0.008 0.000 2.559 69 Y HA 0.242 4.792 4.550 0.000 0.000 0.279 69 Y C 2.861 178.789 175.900 0.048 0.000 1.117 69 Y CA 1.588 59.700 58.100 0.020 0.000 1.263 69 Y CB -0.363 38.096 38.460 -0.002 0.000 1.230 69 Y HN 0.748 nan 8.280 nan 0.000 0.528 70 R N 0.915 121.405 120.500 -0.017 0.000 2.162 70 R HA -0.269 4.071 4.340 0.000 0.000 0.245 70 R C 1.834 178.072 176.300 -0.102 0.000 1.129 70 R CA 2.765 58.801 56.100 -0.108 0.000 0.940 70 R CB -0.315 29.962 30.300 -0.038 0.000 0.875 70 R HN 0.487 nan 8.270 nan 0.000 0.437 71 E N -0.539 119.634 120.200 -0.045 0.000 2.152 71 E HA -0.089 4.262 4.350 0.000 0.000 0.192 71 E C 2.091 178.672 176.600 -0.032 0.000 0.983 71 E CA 1.170 57.549 56.400 -0.034 0.000 0.818 71 E CB 0.059 29.758 29.700 -0.002 0.000 0.758 71 E HN 0.344 nan 8.360 nan 0.000 0.467 72 S N 0.047 115.735 115.700 -0.020 0.000 2.383 72 S HA -0.164 4.306 4.470 0.000 0.000 0.227 72 S C 1.783 176.353 174.600 -0.049 0.000 1.026 72 S CA 0.697 58.904 58.200 0.012 0.000 0.981 72 S CB -0.287 62.978 63.200 0.108 0.000 0.818 72 S HN 0.400 nan 8.310 nan 0.000 0.472 73 H N 1.365 120.217 119.070 -0.363 0.000 2.321 73 H HA -0.043 4.513 4.556 0.000 0.000 0.300 73 H C 2.274 177.563 175.328 -0.066 0.000 1.087 73 H CA 1.533 57.350 56.048 -0.385 0.000 1.319 73 H CB -0.251 29.065 29.762 -0.743 0.000 1.379 73 H HN 0.401 nan 8.280 nan 0.000 0.501 74 A N 1.152 123.912 122.820 -0.101 0.000 1.902 74 A HA -0.149 4.171 4.320 0.000 0.000 0.217 74 A C 2.498 180.031 177.584 -0.084 0.000 1.181 74 A CA 1.445 53.399 52.037 -0.139 0.000 0.623 74 A CB -0.815 18.083 19.000 -0.170 0.000 0.818 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 L N -1.773 119.421 121.223 -0.048 0.000 2.093 75 L HA -0.095 4.245 4.340 0.000 0.000 0.208 75 L C 2.264 179.108 176.870 -0.043 0.000 1.085 75 L CA 2.154 56.977 54.840 -0.028 0.000 0.755 75 L CB -0.833 41.222 42.059 -0.007 0.000 0.904 75 L HN 0.524 nan 8.230 nan 0.000 0.435 76 Y N -0.745 119.455 120.300 -0.166 0.000 2.145 76 Y HA -0.292 4.258 4.550 0.000 0.000 0.286 76 Y C 2.692 178.422 175.900 -0.283 0.000 1.145 76 Y CA 2.181 60.144 58.100 -0.229 0.000 1.148 76 Y CB -0.239 38.050 38.460 -0.286 0.000 0.981 76 Y HN 0.328 nan 8.280 nan 0.000 0.507 77 H N -0.716 118.279 119.070 -0.125 0.000 2.423 77 H HA -0.036 4.520 4.556 0.000 0.000 0.297 77 H C 2.284 177.531 175.328 -0.135 0.000 1.075 77 H CA 1.089 57.045 56.048 -0.153 0.000 1.342 77 H CB -0.373 29.291 29.762 -0.164 0.000 1.395 77 H HN 0.529 nan 8.280 nan 0.000 0.530 78 A N 0.421 123.230 122.820 -0.019 0.000 1.930 78 A HA -0.129 4.191 4.320 0.000 0.000 0.217 78 A C 2.578 180.127 177.584 -0.058 0.000 1.175 78 A CA 1.848 53.882 52.037 -0.006 0.000 0.627 78 A CB -0.713 18.291 19.000 0.008 0.000 0.815 78 A HN 0.335 nan 8.150 nan 0.000 0.443 79 T N 0.122 114.585 114.554 -0.152 0.000 2.777 79 T HA -0.118 4.232 4.350 0.000 0.000 0.266 79 T C 1.980 176.545 174.700 -0.224 0.000 1.040 79 T CA 1.523 63.503 62.100 -0.201 0.000 1.141 79 T CB -0.246 68.455 68.868 -0.279 0.000 0.868 79 T HN 0.275 nan 8.240 nan 0.000 0.444 80 M N 1.335 120.743 119.600 -0.320 0.000 2.108 80 M HA -0.059 4.421 4.480 0.000 0.000 0.261 80 M C 2.222 178.509 176.300 -0.022 0.000 1.066 80 M CA 1.513 56.659 55.300 -0.257 0.000 1.107 80 M CB -1.076 31.356 32.600 -0.279 0.000 1.356 80 M HN 0.379 nan 8.290 nan 0.000 0.406 81 E N 0.081 120.321 120.200 0.065 0.000 2.077 81 E HA -0.129 4.221 4.350 0.000 0.000 0.193 81 E C 2.058 178.740 176.600 0.136 0.000 0.989 81 E CA 1.272 57.777 56.400 0.175 0.000 0.800 81 E CB -0.100 29.667 29.700 0.112 0.000 0.746 81 E HN 0.506 nan 8.360 nan 0.000 0.452 82 A N 1.139 123.991 122.820 0.054 0.000 1.930 82 A HA -0.123 4.197 4.320 0.000 0.000 0.217 82 A C 2.150 179.758 177.584 0.040 0.000 1.175 82 A CA 0.855 52.923 52.037 0.052 0.000 0.627 82 A CB -0.517 18.496 19.000 0.022 0.000 0.815 82 A HN 0.140 nan 8.150 nan 0.000 0.443 83 L N -1.541 119.666 121.223 -0.026 0.000 2.275 83 L HA -0.185 4.155 4.340 0.000 0.000 0.215 83 L C 2.379 179.215 176.870 -0.058 0.000 1.119 83 L CA 1.194 55.990 54.840 -0.073 0.000 0.790 83 L CB -0.565 41.397 42.059 -0.162 0.000 0.919 83 L HN 0.506 nan 8.230 nan 0.000 0.443 84 H N -0.772 118.296 119.070 -0.003 0.000 2.387 84 H HA -0.112 4.444 4.556 0.000 0.000 0.299 84 H C 2.244 177.592 175.328 0.033 0.000 1.090 84 H CA 1.442 57.498 56.048 0.014 0.000 1.332 84 H CB -0.099 29.674 29.762 0.018 0.000 1.386 84 H HN 0.317 nan 8.280 nan 0.000 0.516 85 G N -0.489 108.413 108.800 0.170 0.000 2.422 85 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 85 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 85 G C 1.700 176.680 174.900 0.132 0.000 1.140 85 G CA 0.943 46.128 45.100 0.142 0.000 0.775 85 G HN 0.258 nan 8.290 nan 0.000 0.545 86 V N 1.415 121.387 119.914 0.097 0.000 2.407 86 V HA -0.105 4.015 4.120 0.000 0.000 0.245 86 V C 3.190 179.313 176.094 0.048 0.000 1.041 86 V CA 2.339 64.681 62.300 0.070 0.000 1.040 86 V CB -0.451 31.384 31.823 0.020 0.000 0.671 86 V HN 0.617 nan 8.190 nan 0.000 0.455 87 T N -2.886 111.681 114.554 0.022 0.000 3.051 87 T HA 0.036 4.387 4.350 0.000 0.000 0.255 87 T C 0.995 175.720 174.700 0.041 0.000 1.085 87 T CA -0.050 62.055 62.100 0.008 0.000 1.109 87 T CB -0.179 68.664 68.868 -0.042 0.000 0.921 87 T HN 0.373 nan 8.240 nan 0.000 0.488 88 R N 1.194 121.739 120.500 0.075 0.000 3.188 88 R HA -0.126 4.214 4.340 0.000 0.000 0.247 88 R C 1.110 177.459 176.300 0.082 0.000 0.918 88 R CA 0.345 56.501 56.100 0.092 0.000 0.629 88 R CB -1.821 28.531 30.300 0.087 0.000 1.087 88 R HN 0.840 nan 8.270 nan 0.000 0.462 89 G N -1.032 107.826 108.800 0.098 0.000 3.031 89 G HA2 -0.190 3.770 3.960 0.000 0.000 0.198 89 G HA3 -0.190 3.770 3.960 0.000 0.000 0.198 89 G C -0.822 174.113 174.900 0.059 0.000 1.242 89 G CA -0.177 44.972 45.100 0.082 0.000 0.878 89 G HN 0.242 nan 8.290 nan 0.000 0.493 90 E N 0.627 120.844 120.200 0.028 0.000 2.185 90 E HA 0.504 4.854 4.350 0.000 0.000 0.261 90 E C -0.396 176.187 176.600 -0.027 0.000 0.879 90 E CA -0.740 55.664 56.400 0.006 0.000 0.756 90 E CB 1.555 31.260 29.700 0.009 0.000 1.152 90 E HN 0.403 nan 8.360 nan 0.000 0.416 91 M N 4.385 123.949 119.600 -0.060 0.000 3.709 91 M HA 0.198 4.679 4.480 0.000 0.000 0.197 91 M C -1.256 175.009 176.300 -0.059 0.000 1.511 91 M CA 0.247 55.487 55.300 -0.099 0.000 1.688 91 M CB -0.462 32.040 32.600 -0.163 0.000 1.109 91 M HN 0.352 nan 8.290 nan 0.000 0.561 92 L N 0.678 121.876 121.223 -0.041 0.000 2.422 92 L HA 0.484 4.824 4.340 0.000 0.000 0.264 92 L C -0.285 176.565 176.870 -0.034 0.000 0.984 92 L CA -0.687 54.136 54.840 -0.029 0.000 0.819 92 L CB 2.263 44.313 42.059 -0.014 0.000 1.330 92 L HN 0.421 nan 8.230 nan 0.000 0.410 93 L N 0.765 121.966 121.223 -0.037 0.000 3.468 93 L HA 0.365 4.705 4.340 0.000 0.000 0.181 93 L C 2.146 178.995 176.870 -0.036 0.000 1.344 93 L CA 0.721 55.534 54.840 -0.045 0.000 1.236 93 L CB -0.654 41.367 42.059 -0.062 0.000 1.635 93 L HN 0.815 nan 8.230 nan 0.000 0.759 94 G N 0.434 109.212 108.800 -0.037 0.000 2.469 94 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 94 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 94 G C 1.703 176.593 174.900 -0.016 0.000 1.136 94 G CA 1.360 46.444 45.100 -0.027 0.000 0.759 94 G HN 0.494 nan 8.290 nan 0.000 0.562 95 S N 0.059 115.753 115.700 -0.010 0.000 2.442 95 S HA 0.079 4.549 4.470 0.000 0.000 0.236 95 S C 1.742 176.339 174.600 -0.005 0.000 1.007 95 S CA 0.724 58.922 58.200 -0.003 0.000 0.965 95 S CB -0.159 63.042 63.200 0.002 0.000 0.773 95 S HN 0.266 nan 8.310 nan 0.000 0.504 96 L N 1.007 122.224 121.223 -0.010 0.000 2.872 96 L HA 0.427 4.767 4.340 0.000 0.000 0.245 96 L C 0.117 176.979 176.870 -0.014 0.000 1.211 96 L CA -0.383 54.451 54.840 -0.009 0.000 1.013 96 L CB 0.076 42.130 42.059 -0.008 0.000 1.326 96 L HN 0.212 nan 8.230 nan 0.000 0.525 97 L N 1.645 122.859 121.223 -0.016 0.000 3.634 97 L HA -0.246 4.094 4.340 0.000 0.000 0.423 97 L C 0.355 177.207 176.870 -0.030 0.000 1.253 97 L CA 1.131 55.959 54.840 -0.020 0.000 0.885 97 L CB -1.001 41.050 42.059 -0.015 0.000 1.789 97 L HN 0.646 nan 8.230 nan 0.000 0.904 98 R N -1.818 118.660 120.500 -0.037 0.000 2.808 98 R HA 0.881 5.221 4.340 0.000 0.000 0.272 98 R C -0.575 175.690 176.300 -0.059 0.000 0.995 98 R CA -0.319 55.749 56.100 -0.053 0.000 0.917 98 R CB 2.059 32.324 30.300 -0.059 0.000 1.217 98 R HN 0.116 nan 8.270 nan 0.000 0.471 99 T N 0.352 114.863 114.554 -0.072 0.000 2.906 99 T HA 0.586 4.936 4.350 0.000 0.000 0.295 99 T C -1.012 173.633 174.700 -0.091 0.000 1.061 99 T CA -0.541 61.514 62.100 -0.075 0.000 1.000 99 T CB 1.719 70.547 68.868 -0.067 0.000 1.103 99 T HN 0.665 nan 8.240 nan 0.000 0.486 100 V N 0.670 120.530 119.914 -0.090 0.000 2.823 100 V HA 1.025 5.145 4.120 0.000 0.000 0.312 100 V C 0.017 176.053 176.094 -0.096 0.000 1.072 100 V CA -0.709 61.530 62.300 -0.101 0.000 0.937 100 V CB 1.658 33.424 31.823 -0.094 0.000 1.013 100 V HN 1.176 nan 8.190 nan 0.000 0.430 101 G N 3.771 112.501 108.800 -0.118 0.000 2.675 101 G HA2 0.695 4.655 3.960 0.000 0.000 0.297 101 G HA3 0.695 4.655 3.960 0.000 0.000 0.297 101 G C -1.232 173.582 174.900 -0.142 0.000 1.399 101 G CA -0.603 44.430 45.100 -0.111 0.000 0.981 101 G HN 0.820 nan 8.290 nan 0.000 0.519 102 L N 1.434 122.602 121.223 -0.091 0.000 2.350 102 L HA 0.692 5.032 4.340 0.000 0.000 0.260 102 L C 0.039 176.892 176.870 -0.029 0.000 1.015 102 L CA -1.159 53.630 54.840 -0.084 0.000 0.821 102 L CB 2.769 44.817 42.059 -0.017 0.000 1.370 102 L HN 0.351 nan 8.230 nan 0.000 0.416 103 R N 1.186 121.662 120.500 -0.039 0.000 2.711 103 R HA 0.735 5.075 4.340 0.000 0.000 0.284 103 R C -1.464 174.873 176.300 0.061 0.000 0.968 103 R CA -0.620 55.443 56.100 -0.061 0.000 0.924 103 R CB 2.324 32.592 30.300 -0.054 0.000 1.162 103 R HN 0.487 nan 8.270 nan 0.000 0.465 104 F N -0.803 119.142 119.950 -0.009 0.000 2.613 104 F HA 0.891 5.418 4.527 0.000 0.000 0.314 104 F C -1.383 174.419 175.800 0.004 0.000 1.075 104 F CA -1.348 56.651 58.000 -0.000 0.000 0.945 104 F CB 1.723 40.717 39.000 -0.010 0.000 1.310 104 F HN 0.536 nan 8.300 nan 0.000 0.467 105 A N 1.492 124.487 122.820 0.291 0.000 2.422 105 A HA 0.802 5.122 4.320 0.000 0.000 0.302 105 A C -2.002 175.701 177.584 0.198 0.000 1.041 105 A CA -0.848 51.294 52.037 0.173 0.000 0.708 105 A CB 1.720 20.754 19.000 0.057 0.000 1.257 105 A HN 0.920 nan 8.150 nan 0.000 0.414 106 V N 2.656 122.675 119.914 0.176 0.000 2.483 106 V HA 0.581 4.701 4.120 0.000 0.000 0.297 106 V C -0.975 175.178 176.094 0.098 0.000 1.027 106 V CA -0.450 61.929 62.300 0.131 0.000 0.855 106 V CB 1.316 33.221 31.823 0.138 0.000 0.995 106 V HN 0.825 nan 8.190 nan 0.000 0.424 107 L N 5.072 126.343 121.223 0.079 0.000 2.365 107 L HA 0.750 5.090 4.340 0.000 0.000 0.273 107 L C -0.403 176.587 176.870 0.200 0.000 1.000 107 L CA -0.351 54.538 54.840 0.082 0.000 0.819 107 L CB 1.756 43.756 42.059 -0.099 0.000 1.284 107 L HN 0.746 nan 8.230 nan 0.000 0.418 108 R N 3.233 123.930 120.500 0.327 0.000 2.532 108 R HA 0.812 5.152 4.340 0.000 0.000 0.297 108 R C -0.967 175.631 176.300 0.498 0.000 0.984 108 R CA -0.075 56.243 56.100 0.363 0.000 0.884 108 R CB 1.734 32.166 30.300 0.220 0.000 1.182 108 R HN 0.896 nan 8.270 nan 0.000 0.442 109 G N 1.882 110.956 108.800 0.456 0.000 2.315 109 G HA2 0.022 3.983 3.960 0.000 0.000 0.294 109 G HA3 0.022 3.983 3.960 0.000 0.000 0.294 109 G C -1.960 173.034 174.900 0.156 0.000 1.300 109 G CA -0.855 44.301 45.100 0.093 0.000 0.843 109 G HN 0.485 nan 8.290 nan 0.000 0.527 110 N N 1.212 119.849 118.700 -0.106 0.000 2.439 110 N HA 0.475 5.215 4.740 0.000 0.000 0.249 110 N C -1.441 174.067 175.510 -0.003 0.000 1.003 110 N CA -2.234 50.876 53.050 0.099 0.000 0.942 110 N CB 2.087 40.616 38.487 0.070 0.000 1.115 110 N HN 0.199 nan 8.380 nan 0.000 0.505 111 P HA 0.074 nan 4.420 nan 0.000 0.255 111 P C -0.571 176.534 177.300 -0.325 0.000 1.248 111 P CA 0.255 63.305 63.100 -0.084 0.000 0.807 111 P CB 0.160 31.734 31.700 -0.211 0.000 1.150 112 Y N 0.337 120.609 120.300 -0.046 0.000 2.432 112 Y HA 0.238 4.788 4.550 0.000 0.000 0.322 112 Y C 2.102 178.011 175.900 0.014 0.000 1.246 112 Y CA -0.537 57.546 58.100 -0.028 0.000 1.268 112 Y CB 0.766 39.185 38.460 -0.069 0.000 1.276 112 Y HN -0.225 nan 8.280 nan 0.000 0.499 113 E N -0.031 120.300 120.200 0.219 0.000 2.107 113 E HA -0.084 4.266 4.350 0.000 0.000 0.191 113 E C 0.312 176.972 176.600 0.100 0.000 0.982 113 E CA 0.790 57.289 56.400 0.164 0.000 0.809 113 E CB 0.098 29.906 29.700 0.181 0.000 0.756 113 E HN 0.316 nan 8.360 nan 0.000 0.459 114 S N 0.042 115.814 115.700 0.120 0.000 2.499 114 S HA 0.196 4.666 4.470 0.000 0.000 0.275 114 S C 0.915 175.559 174.600 0.073 0.000 1.257 114 S CA 0.369 58.612 58.200 0.072 0.000 1.050 114 S CB 1.194 64.424 63.200 0.049 0.000 0.937 114 S HN 0.317 nan 8.310 nan 0.000 0.490 115 E N 3.688 123.912 120.200 0.040 0.000 2.338 115 E HA 0.058 4.408 4.350 0.000 0.000 0.197 115 E C 1.948 178.577 176.600 0.048 0.000 1.007 115 E CA 1.257 57.678 56.400 0.035 0.000 0.849 115 E CB -0.779 28.925 29.700 0.007 0.000 0.774 115 E HN 0.963 nan 8.360 nan 0.000 0.506 116 A N 0.828 123.672 122.820 0.040 0.000 2.172 116 A HA -0.069 4.251 4.320 0.000 0.000 0.216 116 A C 1.910 179.526 177.584 0.053 0.000 1.154 116 A CA 1.180 53.237 52.037 0.032 0.000 0.701 116 A CB -0.020 18.988 19.000 0.014 0.000 0.789 116 A HN 0.365 nan 8.150 nan 0.000 0.465 117 E N -0.274 119.978 120.200 0.087 0.000 2.418 117 E HA 0.146 4.496 4.350 0.000 0.000 0.197 117 E C 1.436 178.226 176.600 0.316 0.000 1.026 117 E CA 0.627 57.125 56.400 0.164 0.000 0.862 117 E CB -0.660 29.087 29.700 0.078 0.000 0.799 117 E HN 0.679 nan 8.360 nan 0.000 0.518 118 G N 1.692 110.617 108.800 0.209 0.000 2.641 118 G HA2 -0.263 3.698 3.960 0.000 0.000 0.254 118 G HA3 -0.263 3.698 3.960 0.000 0.000 0.254 118 G C -0.542 174.536 174.900 0.297 0.000 1.315 118 G CA -0.032 45.173 45.100 0.174 0.000 0.907 118 G HN 0.181 nan 8.290 nan 0.000 0.572 119 D N -0.342 120.165 120.400 0.179 0.000 2.304 119 D HA 0.604 5.244 4.640 0.000 0.000 0.247 119 D C -0.089 176.328 176.300 0.195 0.000 1.089 119 D CA 0.364 54.501 54.000 0.228 0.000 0.910 119 D CB 0.684 41.553 40.800 0.115 0.000 1.199 119 D HN 0.433 nan 8.370 nan 0.000 0.426 120 W N 0.904 122.315 121.300 0.185 0.000 2.975 120 W HA 0.617 5.278 4.660 0.000 0.000 0.342 120 W C -0.511 176.116 176.519 0.180 0.000 1.168 120 W CA -0.816 56.650 57.345 0.203 0.000 1.141 120 W CB 1.159 30.779 29.460 0.267 0.000 1.445 120 W HN 0.099 nan 8.180 nan 0.000 0.560 121 I N 1.712 122.490 120.570 0.346 0.000 2.647 121 I HA 0.780 4.950 4.170 0.000 0.000 0.295 121 I C -1.124 175.119 176.117 0.209 0.000 1.078 121 I CA -0.850 60.589 61.300 0.232 0.000 1.048 121 I CB 1.445 39.517 38.000 0.120 0.000 1.239 121 I HN 0.482 nan 8.210 nan 0.000 0.421 122 A N 6.805 129.719 122.820 0.157 0.000 2.356 122 A HA 0.767 5.087 4.320 0.000 0.000 0.310 122 A C -1.575 176.056 177.584 0.079 0.000 1.075 122 A CA -0.484 51.620 52.037 0.111 0.000 0.746 122 A CB 1.668 20.712 19.000 0.073 0.000 1.221 122 A HN 0.428 nan 8.150 nan 0.000 0.443 123 V N 2.276 122.229 119.914 0.066 0.000 2.409 123 V HA 0.563 4.683 4.120 0.000 0.000 0.291 123 V C -0.015 176.120 176.094 0.069 0.000 1.020 123 V CA -0.271 62.061 62.300 0.054 0.000 0.848 123 V CB 1.522 33.347 31.823 0.004 0.000 0.990 123 V HN 0.887 nan 8.190 nan 0.000 0.430 124 S N 6.060 121.818 115.700 0.097 0.000 2.500 124 S HA 0.805 5.275 4.470 0.000 0.000 0.301 124 S C -0.709 173.980 174.600 0.149 0.000 1.092 124 S CA -0.576 57.692 58.200 0.114 0.000 1.030 124 S CB 1.478 64.737 63.200 0.099 0.000 1.031 124 S HN 0.515 nan 8.310 nan 0.000 0.483 125 L N 3.253 124.564 121.223 0.147 0.000 2.386 125 L HA 0.674 5.014 4.340 0.000 0.000 0.271 125 L C -1.357 175.584 176.870 0.118 0.000 0.993 125 L CA -0.932 53.987 54.840 0.131 0.000 0.819 125 L CB 1.569 43.675 42.059 0.079 0.000 1.294 125 L HN 0.717 nan 8.230 nan 0.000 0.414 126 Y N 1.564 121.791 120.300 -0.122 0.000 2.482 126 Y HA 0.779 5.329 4.550 0.000 0.000 0.334 126 Y C -0.326 175.406 175.900 -0.280 0.000 1.091 126 Y CA -0.228 57.651 58.100 -0.369 0.000 1.027 126 Y CB 2.136 40.327 38.460 -0.448 0.000 1.306 126 Y HN 0.694 nan 8.280 nan 0.000 0.446 127 G N 2.046 110.082 108.800 -1.272 0.000 2.498 127 G HA2 0.454 4.414 3.960 0.000 0.000 0.181 127 G HA3 0.454 4.414 3.960 0.000 0.000 0.181 127 G C -1.203 173.295 174.900 -0.670 0.000 1.169 127 G CA -0.181 44.343 45.100 -0.960 0.000 0.992 127 G HN 1.061 nan 8.290 nan 0.000 0.490 128 T N -1.676 112.658 114.554 -0.368 0.000 2.906 128 T HA 0.773 5.123 4.350 0.000 0.000 0.295 128 T C -0.870 173.717 174.700 -0.190 0.000 1.061 128 T CA -0.565 61.395 62.100 -0.233 0.000 1.000 128 T CB 2.241 71.001 68.868 -0.180 0.000 1.103 128 T HN 1.146 nan 8.240 nan 0.000 0.486 129 I N 0.547 120.994 120.570 -0.205 0.000 2.647 129 I HA 0.757 4.927 4.170 0.000 0.000 0.295 129 I C -0.127 175.818 176.117 -0.286 0.000 1.078 129 I CA -0.221 60.952 61.300 -0.211 0.000 1.048 129 I CB 1.644 39.537 38.000 -0.177 0.000 1.239 129 I HN 1.180 nan 8.210 nan 0.000 0.421 130 G N 4.076 112.758 108.800 -0.197 0.000 2.427 130 G HA2 0.582 4.542 3.960 0.000 0.000 0.306 130 G HA3 0.582 4.542 3.960 0.000 0.000 0.306 130 G C -1.593 173.244 174.900 -0.105 0.000 1.280 130 G CA -0.170 44.825 45.100 -0.175 0.000 0.837 130 G HN 0.867 nan 8.290 nan 0.000 0.482 131 A N -0.221 122.553 122.820 -0.077 0.000 2.366 131 A HA 0.658 4.978 4.320 0.000 0.000 0.249 131 A C -1.887 175.667 177.584 -0.049 0.000 1.084 131 A CA -0.881 51.125 52.037 -0.051 0.000 0.794 131 A CB 0.033 19.012 19.000 -0.035 0.000 1.034 131 A HN 0.311 nan 8.150 nan 0.000 0.491 132 P HA 0.244 nan 4.420 nan 0.000 0.249 132 P C -1.013 176.268 177.300 -0.031 0.000 1.686 132 P CA 0.804 63.882 63.100 -0.037 0.000 0.873 132 P CB -0.530 31.152 31.700 -0.031 0.000 1.828 133 I N -0.428 120.122 120.570 -0.033 0.000 2.534 133 I HA 0.213 4.383 4.170 0.000 0.000 0.286 133 I C 0.371 176.471 176.117 -0.029 0.000 1.094 133 I CA -1.233 60.051 61.300 -0.026 0.000 1.055 133 I CB 2.374 40.362 38.000 -0.020 0.000 1.225 133 I HN -0.183 nan 8.210 nan 0.000 0.435 134 K N 4.336 124.719 120.400 -0.027 0.000 2.504 134 K HA 0.131 4.451 4.320 0.000 0.000 0.278 134 K C 1.149 177.736 176.600 -0.023 0.000 1.025 134 K CA 1.748 58.018 56.287 -0.028 0.000 1.093 134 K CB 0.226 32.712 32.500 -0.024 0.000 0.873 134 K HN 0.947 nan 8.250 nan 0.000 0.483 135 G N 3.336 112.121 108.800 -0.025 0.000 2.284 135 G HA2 -0.253 3.707 3.960 0.000 0.000 0.230 135 G HA3 -0.253 3.707 3.960 0.000 0.000 0.230 135 G C 0.176 175.068 174.900 -0.014 0.000 1.021 135 G CA 0.068 45.158 45.100 -0.016 0.000 0.619 135 G HN 0.552 nan 8.290 nan 0.000 0.510 136 L N 2.599 123.809 121.223 -0.021 0.000 2.423 136 L HA 0.493 4.833 4.340 0.000 0.000 0.249 136 L C 0.601 177.444 176.870 -0.046 0.000 1.276 136 L CA 0.159 54.987 54.840 -0.020 0.000 1.199 136 L CB -0.392 41.655 42.059 -0.020 0.000 1.407 136 L HN 0.631 nan 8.230 nan 0.000 0.410 137 E N 0.521 120.696 120.200 -0.043 0.000 2.423 137 E HA 0.515 4.865 4.350 0.000 0.000 0.280 137 E C -1.486 175.098 176.600 -0.027 0.000 1.030 137 E CA -0.918 55.419 56.400 -0.104 0.000 0.812 137 E CB 1.879 31.515 29.700 -0.107 0.000 1.313 137 E HN 0.351 nan 8.360 nan 0.000 0.456 138 H N -1.370 117.695 119.070 -0.010 0.000 2.941 138 H HA 0.522 5.078 4.556 0.000 0.000 0.344 138 H C -0.893 174.435 175.328 -0.001 0.000 1.235 138 H CA -1.016 55.038 56.048 0.010 0.000 1.149 138 H CB 0.682 30.463 29.762 0.031 0.000 1.885 138 H HN 0.503 nan 8.280 nan 0.000 0.558 139 E N -0.225 120.154 120.200 0.300 0.000 2.408 139 E HA 0.378 4.728 4.350 0.000 0.000 0.259 139 E C -0.481 176.292 176.600 0.288 0.000 1.110 139 E CA -0.035 56.478 56.400 0.188 0.000 0.929 139 E CB 0.810 30.695 29.700 0.310 0.000 0.971 139 E HN 0.577 nan 8.360 nan 0.000 0.438 140 T N 1.027 115.628 114.554 0.079 0.000 2.923 140 T HA 0.585 4.935 4.350 0.000 0.000 0.311 140 T C -1.892 172.866 174.700 0.097 0.000 1.183 140 T CA -0.611 61.597 62.100 0.179 0.000 1.020 140 T CB 0.428 69.330 68.868 0.056 0.000 1.165 140 T HN 0.299 nan 8.240 nan 0.000 0.482 141 F N 0.916 120.950 119.950 0.140 0.000 2.626 141 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 141 F C 0.591 176.450 175.800 0.099 0.000 1.088 141 F CA -0.536 57.559 58.000 0.158 0.000 0.949 141 F CB 2.776 41.869 39.000 0.154 0.000 1.322 141 F HN 0.851 nan 8.300 nan 0.000 0.461 142 G N 0.599 109.579 108.800 0.299 0.000 2.768 142 G HA2 0.583 4.543 3.960 0.000 0.000 0.297 142 G HA3 0.583 4.543 3.960 0.000 0.000 0.297 142 G C -2.561 172.430 174.900 0.150 0.000 1.430 142 G CA -0.695 44.514 45.100 0.182 0.000 1.030 142 G HN 0.545 nan 8.290 nan 0.000 0.553 143 V N 0.652 120.637 119.914 0.118 0.000 2.623 143 V HA 0.879 4.999 4.120 0.000 0.000 0.304 143 V C 0.432 176.574 176.094 0.081 0.000 1.054 143 V CA -0.228 62.128 62.300 0.094 0.000 0.882 143 V CB 1.934 33.806 31.823 0.081 0.000 1.002 143 V HN 1.224 nan 8.190 nan 0.000 0.424 144 G N 4.307 113.151 108.800 0.075 0.000 2.513 144 G HA2 0.824 4.784 3.960 0.000 0.000 0.317 144 G HA3 0.824 4.784 3.960 0.000 0.000 0.317 144 G C -1.269 173.691 174.900 0.099 0.000 1.277 144 G CA -0.516 44.631 45.100 0.079 0.000 0.955 144 G HN 0.579 nan 8.290 nan 0.000 0.484 145 I N 1.700 122.352 120.570 0.136 0.000 2.545 145 I HA 0.446 4.616 4.170 0.000 0.000 0.292 145 I C -0.829 175.449 176.117 0.268 0.000 1.040 145 I CA -0.928 60.499 61.300 0.212 0.000 1.068 145 I CB 2.674 40.809 38.000 0.225 0.000 1.251 145 I HN 0.389 nan 8.210 nan 0.000 0.424 146 N N 3.013 121.886 118.700 0.289 0.000 2.610 146 N HA 0.335 5.075 4.740 0.000 0.000 0.264 146 N C -1.221 174.251 175.510 -0.063 0.000 1.348 146 N CA -0.648 52.481 53.050 0.131 0.000 0.819 146 N CB 1.628 40.086 38.487 -0.049 0.000 1.521 146 N HN 0.549 nan 8.380 nan 0.000 0.497 147 H N 0.966 119.695 119.070 -0.568 0.000 2.505 147 H HA 0.636 5.192 4.556 0.000 0.000 0.351 147 H C -0.316 174.719 175.328 -0.490 0.000 1.151 147 H CA -0.286 55.072 56.048 -1.150 0.000 1.339 147 H CB 1.544 30.448 29.762 -1.429 0.000 1.483 147 H HN 0.558 nan 8.280 nan 0.000 0.558 148 I N 0.000 120.339 120.570 -0.385 0.000 2.984 148 I HA 0.000 4.170 4.170 0.000 0.000 0.288 148 I CA 0.000 61.177 61.300 -0.205 0.000 1.566 148 I CB 0.000 37.935 38.000 -0.108 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494