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 1tu3_1_D DATA FIRST_RESID 22 DATA SEQUENCE KLVLLGESAV GKSSLVLRFV KGQFXXXQES TIGAAFLTQT VCXXDTTVXX DATA SEQUENCE EIWDTAGQER YHSLAPMYYR GAQAAIVVYD ITNEESFARA KNWVKELXXX DATA SEQUENCE XXXXIVIALS GNKADLANKR AVDFQEAQSY ADDNSLLFME TSAKTSMNVN DATA SEQUENCE EIFMAIAKKL P 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.746 176.600 0.244 0.000 0.988 22 K CA 0.000 56.447 56.287 0.266 0.000 0.838 22 K CB 0.000 32.683 32.500 0.305 0.000 1.064 23 L N 4.412 125.800 121.223 0.275 0.000 2.408 23 L HA 0.692 5.038 4.340 0.010 0.000 0.268 23 L C -1.626 175.404 176.870 0.266 0.000 0.986 23 L CA -0.787 54.177 54.840 0.206 0.000 0.820 23 L CB 2.101 44.245 42.059 0.143 0.000 1.303 23 L HN 0.384 nan 8.230 nan 0.000 0.411 24 V N 5.289 125.322 119.914 0.198 0.000 2.487 24 V HA 0.448 4.574 4.120 0.010 0.000 0.298 24 V C -0.393 175.731 176.094 0.050 0.000 1.028 24 V CA -0.542 61.882 62.300 0.206 0.000 0.860 24 V CB 1.722 33.683 31.823 0.230 0.000 0.991 24 V HN 0.545 nan 8.190 nan 0.000 0.427 25 L N 6.052 127.283 121.223 0.013 0.000 2.307 25 L HA 0.648 4.994 4.340 0.010 0.000 0.282 25 L C -0.299 176.441 176.870 -0.216 0.000 1.051 25 L CA 0.183 54.967 54.840 -0.093 0.000 0.804 25 L CB 0.985 43.008 42.059 -0.061 0.000 1.197 25 L HN 0.411 nan 8.230 nan 0.000 0.431 26 L N 2.082 123.091 121.223 -0.356 0.000 2.350 26 L HA 1.029 5.375 4.340 0.010 0.000 0.260 26 L C 0.056 176.508 176.870 -0.697 0.000 1.015 26 L CA -0.757 53.625 54.840 -0.763 0.000 0.821 26 L CB 2.278 43.621 42.059 -1.193 0.000 1.370 26 L HN 0.735 nan 8.230 nan 0.000 0.416 27 G N 0.349 108.651 108.800 -0.829 0.000 2.345 27 G HA2 0.051 4.017 3.960 0.010 0.000 0.310 27 G HA3 0.051 4.017 3.960 0.010 0.000 0.310 27 G C -1.642 173.365 174.900 0.178 0.000 1.476 27 G CA -0.815 44.187 45.100 -0.164 0.000 0.978 27 G HN 0.656 nan 8.290 nan 0.000 0.656 28 E N -0.110 120.286 120.200 0.326 0.000 2.442 28 E HA 0.349 4.705 4.350 0.010 0.000 0.260 28 E C 0.617 177.321 176.600 0.174 0.000 1.148 28 E CA 0.233 56.794 56.400 0.268 0.000 0.976 28 E CB 0.294 30.125 29.700 0.219 0.000 0.967 28 E HN 0.475 nan 8.360 nan 0.000 0.454 29 S N 1.330 117.123 115.700 0.156 0.000 2.549 29 S HA 0.356 4.832 4.470 0.010 0.000 0.279 29 S C 0.413 175.069 174.600 0.093 0.000 1.321 29 S CA 0.082 58.353 58.200 0.118 0.000 1.054 29 S CB 1.266 64.539 63.200 0.122 0.000 0.899 29 S HN 0.837 nan 8.310 nan 0.000 0.497 30 A N 0.797 123.658 122.820 0.068 0.000 3.080 30 A HA -0.178 4.148 4.320 0.010 0.000 0.254 30 A C 1.182 178.800 177.584 0.057 0.000 1.277 30 A CA 0.739 52.807 52.037 0.053 0.000 1.065 30 A CB -2.607 16.426 19.000 0.055 0.000 1.160 30 A HN 1.744 nan 8.150 nan 0.000 0.886 31 V N -3.210 116.743 119.914 0.065 0.000 3.510 31 V HA 0.495 4.621 4.120 0.010 0.000 0.270 31 V C 1.872 177.987 176.094 0.036 0.000 1.201 31 V CA 1.323 63.663 62.300 0.066 0.000 1.166 31 V CB -0.551 31.326 31.823 0.089 0.000 0.825 31 V HN 2.480 nan 8.190 nan 0.000 0.484 32 G N 0.287 109.107 108.800 0.033 0.000 2.163 32 G HA2 -0.275 3.691 3.960 0.010 0.000 0.213 32 G HA3 -0.275 3.691 3.960 0.010 0.000 0.213 32 G C 0.729 175.646 174.900 0.029 0.000 0.991 32 G CA 0.405 45.527 45.100 0.037 0.000 0.653 32 G HN 0.521 nan 8.290 nan 0.000 0.518 33 K N 0.613 121.021 120.400 0.013 0.000 2.026 33 K HA 0.006 4.332 4.320 0.010 0.000 0.208 33 K C 2.703 179.313 176.600 0.015 0.000 1.048 33 K CA 2.039 58.328 56.287 0.004 0.000 0.929 33 K CB -0.239 32.249 32.500 -0.020 0.000 0.713 33 K HN 0.325 nan 8.250 nan 0.000 0.439 34 S N 0.339 116.039 115.700 -0.000 0.000 2.343 34 S HA -0.141 4.335 4.470 0.010 0.000 0.219 34 S C 1.973 176.576 174.600 0.005 0.000 1.033 34 S CA 1.635 59.831 58.200 -0.007 0.000 1.014 34 S CB -0.333 62.848 63.200 -0.032 0.000 0.915 34 S HN 0.543 nan 8.310 nan 0.000 0.435 35 S N 1.934 117.626 115.700 -0.013 0.000 2.400 35 S HA -0.076 4.400 4.470 0.010 0.000 0.232 35 S C 1.730 176.393 174.600 0.105 0.000 1.025 35 S CA 0.814 59.013 58.200 -0.002 0.000 0.993 35 S CB -0.633 62.521 63.200 -0.077 0.000 0.808 35 S HN 0.239 nan 8.310 nan 0.000 0.478 36 L N 1.602 122.894 121.223 0.114 0.000 2.187 36 L HA -0.001 4.345 4.340 0.010 0.000 0.213 36 L C 2.388 179.384 176.870 0.212 0.000 1.100 36 L CA 1.105 56.042 54.840 0.162 0.000 0.765 36 L CB -0.660 41.472 42.059 0.122 0.000 0.904 36 L HN 0.257 nan 8.230 nan 0.000 0.437 37 V N -1.436 118.570 119.914 0.153 0.000 2.379 37 V HA -0.212 3.914 4.120 0.010 0.000 0.243 37 V C 2.386 178.522 176.094 0.070 0.000 1.035 37 V CA 1.197 63.585 62.300 0.145 0.000 1.035 37 V CB -0.371 31.501 31.823 0.083 0.000 0.673 37 V HN 0.297 nan 8.190 nan 0.000 0.457 38 L N -0.012 121.232 121.223 0.036 0.000 1.970 38 L HA -0.244 4.102 4.340 0.010 0.000 0.212 38 L C 2.800 179.679 176.870 0.014 0.000 1.071 38 L CA 2.125 56.964 54.840 -0.001 0.000 0.751 38 L CB -0.665 41.391 42.059 -0.006 0.000 0.889 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 R N 0.190 120.741 120.500 0.085 0.000 2.136 39 R HA -0.292 4.054 4.340 0.010 0.000 0.242 39 R C 2.167 178.490 176.300 0.040 0.000 1.131 39 R CA 2.266 58.421 56.100 0.092 0.000 0.937 39 R CB -1.231 29.160 30.300 0.152 0.000 0.863 39 R HN 0.287 nan 8.270 nan 0.000 0.435 40 F N 0.020 119.888 119.950 -0.138 0.000 2.051 40 F HA -0.132 4.401 4.527 0.011 0.000 0.296 40 F C 2.031 177.649 175.800 -0.303 0.000 1.122 40 F CA 1.954 59.762 58.000 -0.321 0.000 1.201 40 F CB -0.721 37.827 39.000 -0.754 0.000 0.978 40 F HN -0.066 nan 8.300 nan 0.000 0.472 41 V N 0.526 120.208 119.914 -0.387 0.000 2.270 41 V HA -0.219 3.907 4.120 0.010 0.000 0.245 41 V C 2.431 178.316 176.094 -0.349 0.000 1.043 41 V CA 2.089 64.106 62.300 -0.473 0.000 1.014 41 V CB -0.606 31.062 31.823 -0.259 0.000 0.645 41 V HN 0.214 nan 8.190 nan 0.000 0.447 42 K N -0.712 119.561 120.400 -0.211 0.000 2.161 42 K HA 0.295 4.621 4.320 0.010 0.000 0.205 42 K C 1.666 178.189 176.600 -0.129 0.000 1.035 42 K CA 1.265 57.459 56.287 -0.154 0.000 0.970 42 K CB -0.027 32.412 32.500 -0.101 0.000 0.866 42 K HN 0.537 nan 8.250 nan 0.000 0.461 43 G N 1.218 109.968 108.800 -0.084 0.000 2.227 43 G HA2 -0.188 3.778 3.960 0.010 0.000 0.168 43 G HA3 -0.188 3.778 3.960 0.010 0.000 0.168 43 G C 0.000 174.904 174.900 0.006 0.000 1.006 43 G CA -0.201 44.871 45.100 -0.046 0.000 0.684 43 G HN 0.292 nan 8.290 nan 0.000 0.489 44 Q N -0.933 118.876 119.800 0.016 0.000 2.397 44 Q HA 0.797 5.143 4.340 0.010 0.000 0.193 44 Q C -0.256 175.846 176.000 0.170 0.000 1.083 44 Q CA -0.043 55.795 55.803 0.059 0.000 1.108 44 Q CB 0.909 29.657 28.738 0.016 0.000 1.172 44 Q HN 0.530 nan 8.270 nan 0.000 0.617 50 E N 0.396 120.567 120.200 -0.049 0.000 2.391 50 E HA 0.234 4.590 4.350 0.010 0.000 0.255 50 E C -0.614 175.977 176.600 -0.015 0.000 1.187 50 E CA -0.181 56.205 56.400 -0.022 0.000 0.941 50 E CB 0.964 30.657 29.700 -0.012 0.000 1.010 50 E HN 0.371 nan 8.360 nan 0.000 0.458 51 S N 0.184 115.888 115.700 0.007 0.000 2.580 51 S HA 0.080 4.556 4.470 0.010 0.000 0.274 51 S C -0.372 174.239 174.600 0.019 0.000 1.329 51 S CA -0.570 57.644 58.200 0.022 0.000 1.036 51 S CB 0.548 63.778 63.200 0.050 0.000 0.919 51 S HN 0.386 nan 8.310 nan 0.000 0.515 52 T N 5.205 119.763 114.554 0.006 0.000 2.832 52 T HA 0.360 4.716 4.350 0.010 0.000 0.296 52 T C -0.016 174.663 174.700 -0.035 0.000 0.968 52 T CA -0.127 61.958 62.100 -0.025 0.000 1.107 52 T CB 0.075 68.907 68.868 -0.060 0.000 0.916 52 T HN 0.528 nan 8.240 nan 0.000 0.517 53 I N 3.590 124.142 120.570 -0.030 0.000 2.291 53 I HA 0.453 4.629 4.170 0.010 0.000 0.290 53 I C 1.331 177.353 176.117 -0.158 0.000 1.050 53 I CA 0.002 61.291 61.300 -0.017 0.000 1.245 53 I CB 0.307 38.347 38.000 0.066 0.000 1.405 53 I HN 0.940 nan 8.210 nan 0.000 0.478 54 G N 5.286 113.756 108.800 -0.550 0.000 3.594 54 G HA2 -0.108 3.858 3.960 0.010 0.000 0.285 54 G HA3 -0.108 3.858 3.960 0.010 0.000 0.285 54 G C -0.067 174.560 174.900 -0.456 0.000 1.551 54 G CA 0.113 44.901 45.100 -0.521 0.000 1.061 54 G HN 1.279 nan 8.290 nan 0.000 0.624 55 A N -1.021 121.685 122.820 -0.189 0.000 2.594 55 A HA 0.962 5.288 4.320 0.010 0.000 0.296 55 A C -0.282 177.352 177.584 0.084 0.000 1.056 55 A CA 0.756 52.697 52.037 -0.159 0.000 0.693 55 A CB 0.595 19.313 19.000 -0.470 0.000 1.278 55 A HN 2.499 nan 8.150 nan 0.000 0.408 56 A N 0.489 123.367 122.820 0.096 0.000 2.322 56 A HA 0.954 5.280 4.320 0.010 0.000 0.327 56 A C -1.124 176.548 177.584 0.147 0.000 1.134 56 A CA -0.489 51.622 52.037 0.123 0.000 0.831 56 A CB 1.029 20.047 19.000 0.030 0.000 1.288 56 A HN 1.899 nan 8.150 nan 0.000 0.472 57 F N 0.455 120.294 119.950 -0.185 0.000 2.557 57 F HA 0.725 5.258 4.527 0.009 0.000 0.316 57 F C -1.561 174.042 175.800 -0.330 0.000 1.141 57 F CA -0.780 56.919 58.000 -0.502 0.000 0.922 57 F CB 1.358 39.800 39.000 -0.931 0.000 1.194 57 F HN 0.460 nan 8.300 nan 0.000 0.443 58 L N 4.785 125.353 121.223 -1.092 0.000 2.472 58 L HA 0.607 4.953 4.340 0.010 0.000 0.260 58 L C -0.784 175.533 176.870 -0.922 0.000 0.963 58 L CA -0.887 53.453 54.840 -0.832 0.000 0.829 58 L CB 2.858 44.682 42.059 -0.392 0.000 1.348 58 L HN 0.722 nan 8.230 nan 0.000 0.408 59 T N -0.952 113.201 114.554 -0.669 0.000 2.918 59 T HA 0.672 5.028 4.350 0.010 0.000 0.286 59 T C -0.601 173.939 174.700 -0.267 0.000 1.026 59 T CA -0.771 61.087 62.100 -0.403 0.000 1.031 59 T CB 2.568 71.273 68.868 -0.271 0.000 1.046 59 T HN 0.472 nan 8.240 nan 0.000 0.479 60 Q N 1.676 121.359 119.800 -0.195 0.000 2.821 60 Q HA 0.242 4.588 4.340 0.010 0.000 0.217 60 Q C -1.547 174.354 176.000 -0.164 0.000 0.775 60 Q CA -0.168 55.489 55.803 -0.243 0.000 0.930 60 Q CB 1.667 30.142 28.738 -0.439 0.000 1.511 60 Q HN 0.982 nan 8.270 nan 0.000 0.457 61 T N 1.512 116.000 114.554 -0.110 0.000 2.895 61 T HA 0.832 5.188 4.350 0.010 0.000 0.283 61 T C 0.234 174.897 174.700 -0.063 0.000 1.014 61 T CA -0.515 61.558 62.100 -0.045 0.000 1.037 61 T CB 1.692 70.552 68.868 -0.014 0.000 1.006 61 T HN 0.395 nan 8.240 nan 0.000 0.468 62 V N -1.400 118.499 119.914 -0.024 0.000 3.181 62 V HA 0.822 4.948 4.120 0.010 0.000 0.308 62 V C -0.223 175.872 176.094 0.002 0.000 1.214 62 V CA -1.130 61.154 62.300 -0.028 0.000 1.053 62 V CB 1.273 33.070 31.823 -0.043 0.000 1.069 62 V HN 1.087 nan 8.190 nan 0.000 0.441 67 T N -0.318 114.245 114.554 0.016 0.000 2.932 67 T HA 0.632 4.988 4.350 0.010 0.000 0.289 67 T C -1.172 173.541 174.700 0.022 0.000 1.039 67 T CA 0.022 62.133 62.100 0.019 0.000 1.024 67 T CB 1.842 70.724 68.868 0.023 0.000 1.090 67 T HN 0.151 nan 8.240 nan 0.000 0.496 68 T N 2.487 117.055 114.554 0.023 0.000 3.905 68 T HA 0.298 4.654 4.350 0.010 0.000 0.227 68 T C -0.097 174.622 174.700 0.031 0.000 1.055 68 T CA -0.410 61.705 62.100 0.025 0.000 1.607 68 T CB 0.022 68.900 68.868 0.016 0.000 0.781 68 T HN 0.457 nan 8.240 nan 0.000 0.639 73 I N 1.034 121.451 120.570 -0.255 0.000 2.304 73 I HA 0.288 4.464 4.170 0.010 0.000 0.291 73 I C -0.280 175.757 176.117 -0.134 0.000 1.018 73 I CA -0.393 60.866 61.300 -0.068 0.000 1.260 73 I CB 0.401 38.402 38.000 0.002 0.000 1.390 73 I HN 0.179 nan 8.210 nan 0.000 0.475 74 W N 5.424 126.847 121.300 0.207 0.000 2.311 74 W HA 0.215 4.888 4.660 0.021 0.000 0.317 74 W C 0.210 176.748 176.519 0.032 0.000 1.065 74 W CA -0.520 56.947 57.345 0.203 0.000 1.364 74 W CB 0.566 30.188 29.460 0.269 0.000 1.233 74 W HN 0.385 nan 8.180 nan 0.000 0.409 75 D N 3.518 124.017 120.400 0.166 0.000 2.435 75 D HA 0.039 4.685 4.640 0.010 0.000 0.230 75 D C 0.545 176.808 176.300 -0.063 0.000 1.215 75 D CA 0.037 54.059 54.000 0.037 0.000 0.947 75 D CB 0.372 41.179 40.800 0.012 0.000 1.048 75 D HN 0.238 nan 8.370 nan 0.000 0.512 76 T N 0.411 114.868 114.554 -0.161 0.000 2.899 76 T HA 0.525 4.881 4.350 0.010 0.000 0.295 76 T C 0.523 175.078 174.700 -0.242 0.000 1.033 76 T CA -0.935 60.965 62.100 -0.333 0.000 1.084 76 T CB 1.342 69.971 68.868 -0.400 0.000 0.979 76 T HN 0.349 nan 8.240 nan 0.000 0.532 77 A N 1.516 124.141 122.820 -0.326 0.000 2.454 77 A HA 0.550 4.876 4.320 0.010 0.000 0.260 77 A C 1.501 179.096 177.584 0.019 0.000 1.106 77 A CA -0.239 51.661 52.037 -0.229 0.000 0.780 77 A CB -0.269 18.349 19.000 -0.638 0.000 1.044 77 A HN 1.179 nan 8.150 nan 0.000 0.498 78 G N 1.464 110.331 108.800 0.111 0.000 2.813 78 G HA2 0.066 4.032 3.960 0.010 0.000 0.209 78 G HA3 0.066 4.032 3.960 0.010 0.000 0.209 78 G C 0.569 175.661 174.900 0.320 0.000 1.150 78 G CA -0.122 45.105 45.100 0.213 0.000 0.785 78 G HN 0.813 nan 8.290 nan 0.000 0.535 79 Q N 0.778 120.796 119.800 0.363 0.000 2.300 79 Q HA 0.058 4.404 4.340 0.010 0.000 0.280 79 Q C 0.729 176.864 176.000 0.225 0.000 1.033 79 Q CA -0.246 55.722 55.803 0.275 0.000 0.903 79 Q CB 0.946 29.833 28.738 0.248 0.000 1.195 79 Q HN 0.182 nan 8.270 nan 0.000 0.386 80 E N 2.863 123.142 120.200 0.131 0.000 2.169 80 E HA -0.272 4.084 4.350 0.010 0.000 0.202 80 E C 1.824 178.473 176.600 0.083 0.000 1.016 80 E CA 1.752 58.220 56.400 0.114 0.000 0.817 80 E CB -0.044 29.693 29.700 0.062 0.000 0.736 80 E HN 0.619 nan 8.360 nan 0.000 0.462 81 R N -0.417 120.038 120.500 -0.076 0.000 2.159 81 R HA -0.158 4.188 4.340 0.010 0.000 0.237 81 R C 1.916 178.126 176.300 -0.149 0.000 1.131 81 R CA 1.515 57.504 56.100 -0.186 0.000 0.982 81 R CB -0.761 29.318 30.300 -0.368 0.000 0.868 81 R HN 0.216 nan 8.270 nan 0.000 0.453 82 Y N 0.525 120.918 120.300 0.154 0.000 2.561 82 Y HA -0.030 4.523 4.550 0.004 0.000 0.291 82 Y C 2.339 178.397 175.900 0.263 0.000 1.141 82 Y CA 0.536 58.743 58.100 0.178 0.000 1.303 82 Y CB -0.734 37.819 38.460 0.155 0.000 1.015 82 Y HN 0.282 nan 8.280 nan 0.000 0.547 83 H N 0.304 119.534 119.070 0.266 0.000 2.265 83 H HA -0.243 4.332 4.556 0.033 0.000 0.293 83 H C 2.204 177.652 175.328 0.200 0.000 1.089 83 H CA 1.812 58.008 56.048 0.247 0.000 1.244 83 H CB 0.077 29.875 29.762 0.061 0.000 1.355 83 H HN 0.350 nan 8.280 nan 0.000 0.485 84 S N 0.045 115.869 115.700 0.206 0.000 2.528 84 S HA -0.110 4.366 4.470 0.010 0.000 0.244 84 S C 1.981 176.652 174.600 0.120 0.000 0.982 84 S CA 0.984 59.226 58.200 0.071 0.000 0.953 84 S CB -0.197 63.000 63.200 -0.005 0.000 0.754 84 S HN 0.423 nan 8.310 nan 0.000 0.529 85 L N 0.247 121.596 121.223 0.210 0.000 2.408 85 L HA 0.223 4.569 4.340 0.010 0.000 0.215 85 L C 2.887 179.861 176.870 0.173 0.000 1.081 85 L CA 0.587 55.533 54.840 0.177 0.000 0.840 85 L CB -0.722 41.501 42.059 0.272 0.000 1.002 85 L HN 0.388 nan 8.230 nan 0.000 0.468 86 A N 1.569 124.561 122.820 0.286 0.000 1.923 86 A HA -0.248 4.078 4.320 0.010 0.000 0.222 86 A C -0.253 177.160 177.584 -0.284 0.000 1.258 86 A CA 2.413 54.592 52.037 0.238 0.000 0.670 86 A CB -2.119 17.225 19.000 0.574 0.000 0.834 86 A HN 0.265 nan 8.150 nan 0.000 0.470 87 P HA -0.197 nan 4.420 nan 0.000 0.219 87 P C 1.478 178.445 177.300 -0.554 0.000 1.145 87 P CA 1.431 63.979 63.100 -0.920 0.000 0.813 87 P CB -0.142 31.345 31.700 -0.354 0.000 0.771 88 M N -3.256 116.117 119.600 -0.377 0.000 2.319 88 M HA -0.102 4.384 4.480 0.010 0.000 0.265 88 M C 1.471 177.371 176.300 -0.666 0.000 1.068 88 M CA 1.737 56.753 55.300 -0.474 0.000 1.118 88 M CB -0.972 31.313 32.600 -0.526 0.000 1.395 88 M HN 0.108 nan 8.290 nan 0.000 0.435 89 Y N -1.033 119.044 120.300 -0.372 0.000 2.396 89 Y HA -0.098 4.453 4.550 0.003 0.000 0.292 89 Y C 1.690 177.471 175.900 -0.198 0.000 1.128 89 Y CA 0.387 58.251 58.100 -0.393 0.000 1.194 89 Y CB -0.494 37.796 38.460 -0.284 0.000 1.124 89 Y HN 0.258 nan 8.280 nan 0.000 0.543 90 Y N 0.329 120.668 120.300 0.065 0.000 2.547 90 Y HA 0.372 4.909 4.550 -0.021 0.000 0.325 90 Y C 0.254 176.171 175.900 0.029 0.000 1.165 90 Y CA -1.258 56.876 58.100 0.056 0.000 1.300 90 Y CB -0.699 37.809 38.460 0.080 0.000 1.126 90 Y HN -0.156 nan 8.280 nan 0.000 0.513 91 R N 1.204 121.759 120.500 0.092 0.000 2.215 91 R HA 0.468 4.814 4.340 0.010 0.000 0.337 91 R C 0.598 176.923 176.300 0.040 0.000 1.010 91 R CA 0.306 56.442 56.100 0.060 0.000 0.871 91 R CB 0.051 30.305 30.300 -0.076 0.000 1.134 91 R HN 0.749 nan 8.270 nan 0.000 0.477 92 G N 2.328 111.178 108.800 0.083 0.000 2.131 92 G HA2 -0.239 3.727 3.960 0.010 0.000 0.223 92 G HA3 -0.239 3.727 3.960 0.010 0.000 0.223 92 G C -0.315 174.648 174.900 0.106 0.000 0.990 92 G CA -0.014 45.130 45.100 0.072 0.000 0.671 92 G HN 0.798 nan 8.290 nan 0.000 0.521 93 A N 0.642 123.541 122.820 0.132 0.000 2.273 93 A HA 0.671 4.997 4.320 0.010 0.000 0.315 93 A C 1.306 178.960 177.584 0.117 0.000 1.256 93 A CA 0.420 52.550 52.037 0.156 0.000 0.851 93 A CB 0.630 19.750 19.000 0.201 0.000 1.172 93 A HN 0.528 nan 8.150 nan 0.000 0.508 94 Q N 1.465 121.327 119.800 0.103 0.000 2.364 94 Q HA 0.072 4.418 4.340 0.010 0.000 0.207 94 Q C 0.503 176.537 176.000 0.056 0.000 0.970 94 Q CA 1.379 57.225 55.803 0.073 0.000 0.888 94 Q CB -0.433 28.346 28.738 0.068 0.000 0.951 94 Q HN 0.939 nan 8.270 nan 0.000 0.469 95 A N -0.139 122.721 122.820 0.066 0.000 2.539 95 A HA 0.833 5.159 4.320 0.010 0.000 0.296 95 A C -1.441 176.163 177.584 0.033 0.000 1.073 95 A CA -0.175 51.883 52.037 0.035 0.000 0.700 95 A CB 2.011 21.026 19.000 0.025 0.000 1.296 95 A HN 0.302 nan 8.150 nan 0.000 0.405 96 A N 1.133 123.946 122.820 -0.011 0.000 2.517 96 A HA 0.699 5.025 4.320 0.010 0.000 0.297 96 A C -1.156 176.381 177.584 -0.079 0.000 1.050 96 A CA -0.321 51.699 52.037 -0.029 0.000 0.694 96 A CB 0.774 19.757 19.000 -0.028 0.000 1.277 96 A HN 0.781 nan 8.150 nan 0.000 0.400 97 I N 2.159 122.658 120.570 -0.118 0.000 2.336 97 I HA 0.378 4.554 4.170 0.010 0.000 0.292 97 I C -0.545 175.509 176.117 -0.105 0.000 0.991 97 I CA -0.855 60.359 61.300 -0.144 0.000 1.227 97 I CB 1.805 39.651 38.000 -0.256 0.000 1.366 97 I HN 0.316 nan 8.210 nan 0.000 0.466 98 V N 7.549 127.441 119.914 -0.037 0.000 2.333 98 V HA 0.278 4.404 4.120 0.010 0.000 0.274 98 V C 0.134 176.275 176.094 0.079 0.000 1.028 98 V CA -0.599 61.703 62.300 0.004 0.000 0.851 98 V CB 1.379 33.264 31.823 0.102 0.000 1.000 98 V HN 0.393 nan 8.190 nan 0.000 0.456 99 V N 6.562 126.496 119.914 0.032 0.000 2.472 99 V HA 0.550 4.676 4.120 0.010 0.000 0.290 99 V C -0.335 175.861 176.094 0.170 0.000 1.037 99 V CA -0.542 61.785 62.300 0.045 0.000 0.908 99 V CB 1.213 33.020 31.823 -0.028 0.000 0.985 99 V HN 0.868 nan 8.190 nan 0.000 0.454 100 Y N 1.378 121.763 120.300 0.142 0.000 2.773 100 Y HA 0.859 5.414 4.550 0.008 0.000 0.323 100 Y C -0.906 175.067 175.900 0.121 0.000 1.183 100 Y CA -1.728 56.473 58.100 0.168 0.000 1.144 100 Y CB 1.409 40.038 38.460 0.283 0.000 1.340 100 Y HN 0.476 nan 8.280 nan 0.000 0.531 101 D N 0.682 121.279 120.400 0.328 0.000 2.481 101 D HA 0.250 4.896 4.640 0.010 0.000 0.246 101 D C 0.472 176.938 176.300 0.276 0.000 1.109 101 D CA -0.576 53.507 54.000 0.138 0.000 0.845 101 D CB 1.228 42.114 40.800 0.143 0.000 1.160 101 D HN 0.666 nan 8.370 nan 0.000 0.534 102 I N 1.534 122.172 120.570 0.113 0.000 2.567 102 I HA -0.040 4.136 4.170 0.010 0.000 0.257 102 I C 1.721 177.933 176.117 0.159 0.000 1.184 102 I CA 1.232 62.663 61.300 0.219 0.000 1.451 102 I CB -0.772 37.289 38.000 0.101 0.000 1.089 102 I HN 0.359 nan 8.210 nan 0.000 0.441 103 T N 0.146 114.769 114.554 0.116 0.000 3.129 103 T HA 0.061 4.417 4.350 0.010 0.000 0.251 103 T C 0.643 175.407 174.700 0.106 0.000 1.117 103 T CA 0.019 62.175 62.100 0.093 0.000 1.034 103 T CB -0.804 68.105 68.868 0.069 0.000 0.968 103 T HN 0.423 nan 8.240 nan 0.000 0.526 104 N N 1.513 120.301 118.700 0.147 0.000 2.623 104 N HA 0.169 4.915 4.740 0.010 0.000 0.256 104 N C 0.461 176.076 175.510 0.175 0.000 1.045 104 N CA -0.275 52.861 53.050 0.144 0.000 0.863 104 N CB 1.560 40.136 38.487 0.147 0.000 1.182 104 N HN 0.378 nan 8.380 nan 0.000 0.523 105 E N 1.564 121.842 120.200 0.129 0.000 2.209 105 E HA -0.196 4.160 4.350 0.010 0.000 0.196 105 E C 0.929 177.597 176.600 0.112 0.000 0.993 105 E CA 1.133 57.609 56.400 0.127 0.000 0.819 105 E CB 0.366 30.116 29.700 0.082 0.000 0.745 105 E HN 0.523 nan 8.360 nan 0.000 0.477 106 E N 0.094 120.347 120.200 0.088 0.000 2.076 106 E HA -0.086 4.270 4.350 0.010 0.000 0.190 106 E C 2.058 178.705 176.600 0.079 0.000 0.979 106 E CA 0.803 57.233 56.400 0.051 0.000 0.807 106 E CB -0.061 29.665 29.700 0.043 0.000 0.761 106 E HN 0.142 nan 8.360 nan 0.000 0.454 107 S N 0.668 116.457 115.700 0.148 0.000 2.392 107 S HA -0.178 4.298 4.470 0.010 0.000 0.232 107 S C 1.559 176.320 174.600 0.268 0.000 1.041 107 S CA 1.279 59.608 58.200 0.215 0.000 1.026 107 S CB -0.445 62.916 63.200 0.269 0.000 0.845 107 S HN 0.338 nan 8.310 nan 0.000 0.465 108 F N 2.334 122.278 119.950 -0.009 0.000 2.206 108 F HA 0.102 4.636 4.527 0.013 0.000 0.298 108 F C 2.251 177.893 175.800 -0.263 0.000 1.090 108 F CA 0.461 58.262 58.000 -0.331 0.000 1.323 108 F CB -1.132 37.458 39.000 -0.683 0.000 1.028 108 F HN 0.155 nan 8.300 nan 0.000 0.492 109 A N 0.784 123.440 122.820 -0.274 0.000 1.859 109 A HA -0.274 4.052 4.320 0.010 0.000 0.217 109 A C 2.317 179.758 177.584 -0.239 0.000 1.198 109 A CA 2.217 54.053 52.037 -0.334 0.000 0.629 109 A CB -0.922 17.977 19.000 -0.168 0.000 0.830 109 A HN 0.359 nan 8.150 nan 0.000 0.446 110 R N 0.042 120.490 120.500 -0.087 0.000 2.083 110 R HA -0.082 4.264 4.340 0.010 0.000 0.237 110 R C 2.210 178.528 176.300 0.029 0.000 1.137 110 R CA 2.127 58.209 56.100 -0.030 0.000 0.951 110 R CB -1.115 29.220 30.300 0.059 0.000 0.851 110 R HN 0.437 nan 8.270 nan 0.000 0.434 111 A N 1.090 123.980 122.820 0.116 0.000 1.896 111 A HA -0.322 4.004 4.320 0.010 0.000 0.220 111 A C 2.050 179.716 177.584 0.137 0.000 1.206 111 A CA 2.411 54.592 52.037 0.240 0.000 0.647 111 A CB -0.688 18.517 19.000 0.342 0.000 0.828 111 A HN 0.499 nan 8.150 nan 0.000 0.455 112 K N -0.739 119.571 120.400 -0.151 0.000 2.044 112 K HA -0.194 4.132 4.320 0.010 0.000 0.210 112 K C 1.901 178.520 176.600 0.031 0.000 1.049 112 K CA 1.451 57.659 56.287 -0.131 0.000 0.927 112 K CB -0.378 31.802 32.500 -0.533 0.000 0.713 112 K HN 0.479 nan 8.250 nan 0.000 0.443 113 N N 0.230 118.897 118.700 -0.055 0.000 2.094 113 N HA -0.184 4.562 4.740 0.010 0.000 0.191 113 N C 1.628 177.104 175.510 -0.056 0.000 1.023 113 N CA 1.301 54.301 53.050 -0.083 0.000 0.857 113 N CB -0.327 38.051 38.487 -0.180 0.000 1.013 113 N HN 0.333 nan 8.380 nan 0.000 0.426 114 W N 1.384 122.683 121.300 -0.002 0.000 2.335 114 W HA -0.172 4.495 4.660 0.011 0.000 0.311 114 W C 2.342 178.865 176.519 0.007 0.000 1.213 114 W CA 0.735 58.078 57.345 -0.002 0.000 1.274 114 W CB -0.495 28.969 29.460 0.007 0.000 1.148 114 W HN -0.163 nan 8.180 nan 0.000 0.498 115 V N 0.643 120.726 119.914 0.282 0.000 2.231 115 V HA -0.383 3.743 4.120 0.010 0.000 0.248 115 V C 2.062 178.215 176.094 0.099 0.000 1.054 115 V CA 2.235 64.641 62.300 0.176 0.000 1.015 115 V CB -1.209 30.733 31.823 0.199 0.000 0.638 115 V HN 0.178 nan 8.190 nan 0.000 0.444 116 K N -0.204 120.246 120.400 0.084 0.000 2.127 116 K HA -0.270 4.056 4.320 0.010 0.000 0.208 116 K C 2.246 178.868 176.600 0.037 0.000 1.047 116 K CA 1.889 58.200 56.287 0.039 0.000 0.927 116 K CB -0.257 32.258 32.500 0.025 0.000 0.716 116 K HN 0.556 nan 8.250 nan 0.000 0.450 117 E N 0.615 120.851 120.200 0.060 0.000 2.338 117 E HA -0.082 4.274 4.350 0.010 0.000 0.197 117 E C 0.330 176.958 176.600 0.046 0.000 1.007 117 E CA 0.270 56.718 56.400 0.081 0.000 0.849 117 E CB 0.208 29.987 29.700 0.132 0.000 0.774 117 E HN 0.175 nan 8.360 nan 0.000 0.506 127 V N 7.988 127.903 119.914 0.003 0.000 2.455 127 V HA 0.309 4.435 4.120 0.010 0.000 0.273 127 V C 0.319 176.403 176.094 -0.016 0.000 1.045 127 V CA 0.148 62.445 62.300 -0.006 0.000 0.976 127 V CB 0.997 32.817 31.823 -0.006 0.000 0.993 127 V HN 0.379 nan 8.190 nan 0.000 0.475 128 I N 5.083 125.644 120.570 -0.014 0.000 2.371 128 I HA 0.538 4.714 4.170 0.010 0.000 0.282 128 I C 0.550 176.667 176.117 0.000 0.000 1.031 128 I CA -0.262 61.031 61.300 -0.012 0.000 1.180 128 I CB 1.245 39.243 38.000 -0.002 0.000 1.336 128 I HN 0.652 nan 8.210 nan 0.000 0.467 129 A N 7.215 130.020 122.820 -0.025 0.000 2.316 129 A HA 0.716 5.042 4.320 0.010 0.000 0.284 129 A C -0.645 176.965 177.584 0.044 0.000 1.115 129 A CA -0.324 51.703 52.037 -0.017 0.000 0.812 129 A CB 0.950 19.883 19.000 -0.112 0.000 1.064 129 A HN 0.736 nan 8.150 nan 0.000 0.489 130 L N 1.299 122.606 121.223 0.140 0.000 2.334 130 L HA 0.729 5.075 4.340 0.010 0.000 0.270 130 L C 0.138 177.154 176.870 0.242 0.000 1.018 130 L CA -0.314 54.693 54.840 0.279 0.000 0.811 130 L CB 2.102 44.436 42.059 0.458 0.000 1.271 130 L HN 0.711 nan 8.230 nan 0.000 0.443 131 S N 1.489 117.331 115.700 0.238 0.000 2.689 131 S HA 0.509 4.985 4.470 0.010 0.000 0.274 131 S C -0.463 173.962 174.600 -0.292 0.000 1.176 131 S CA -0.420 57.768 58.200 -0.020 0.000 1.014 131 S CB 1.110 64.250 63.200 -0.101 0.000 1.071 131 S HN 0.804 nan 8.310 nan 0.000 0.478 132 G N 3.989 112.584 108.800 -0.342 0.000 2.977 132 G HA2 0.272 4.238 3.960 0.010 0.000 0.306 132 G HA3 0.272 4.238 3.960 0.010 0.000 0.306 132 G C 0.077 174.720 174.900 -0.428 0.000 0.885 132 G CA -0.498 44.126 45.100 -0.795 0.000 1.649 132 G HN 0.661 nan 8.290 nan 0.000 0.514 133 N N 1.171 119.633 118.700 -0.397 0.000 2.317 133 N HA 0.138 4.884 4.740 0.010 0.000 0.245 133 N C 1.099 176.546 175.510 -0.105 0.000 1.294 133 N CA -0.221 52.723 53.050 -0.177 0.000 0.924 133 N CB 0.330 38.752 38.487 -0.109 0.000 1.186 133 N HN 0.440 nan 8.380 nan 0.000 0.495 134 K N -1.289 119.089 120.400 -0.037 0.000 3.130 134 K HA -0.264 4.062 4.320 0.010 0.000 0.282 134 K C 0.751 177.339 176.600 -0.020 0.000 1.145 134 K CA 0.602 56.886 56.287 -0.005 0.000 0.831 134 K CB -1.957 30.558 32.500 0.025 0.000 1.226 134 K HN 0.544 nan 8.250 nan 0.000 0.478 135 A N 2.057 124.849 122.820 -0.046 0.000 2.032 135 A HA -0.264 4.062 4.320 0.010 0.000 0.221 135 A C 1.991 179.552 177.584 -0.038 0.000 1.165 135 A CA 2.089 54.102 52.037 -0.039 0.000 0.645 135 A CB -0.385 18.578 19.000 -0.062 0.000 0.807 135 A HN 0.640 nan 8.150 nan 0.000 0.453 136 D N 0.690 121.062 120.400 -0.047 0.000 2.149 136 D HA -0.202 4.444 4.640 0.010 0.000 0.194 136 D C 0.825 177.105 176.300 -0.033 0.000 1.001 136 D CA 0.923 54.892 54.000 -0.051 0.000 0.849 136 D CB -0.829 39.928 40.800 -0.071 0.000 0.939 136 D HN 0.461 nan 8.370 nan 0.000 0.449 137 L N 1.207 122.421 121.223 -0.016 0.000 2.451 137 L HA 0.242 4.588 4.340 0.010 0.000 0.272 137 L C 1.796 178.668 176.870 0.003 0.000 1.258 137 L CA -0.323 54.517 54.840 -0.001 0.000 1.132 137 L CB 0.212 42.281 42.059 0.016 0.000 1.361 137 L HN 0.021 nan 8.230 nan 0.000 0.438 138 A N 2.455 125.272 122.820 -0.005 0.000 2.015 138 A HA -0.193 4.133 4.320 0.010 0.000 0.219 138 A C 1.943 179.532 177.584 0.009 0.000 1.163 138 A CA 1.528 53.565 52.037 -0.001 0.000 0.646 138 A CB -0.446 18.548 19.000 -0.011 0.000 0.806 138 A HN 0.805 nan 8.150 nan 0.000 0.448 139 N N 1.000 119.705 118.700 0.008 0.000 2.184 139 N HA -0.153 4.593 4.740 0.010 0.000 0.190 139 N C 0.201 175.723 175.510 0.020 0.000 1.011 139 N CA 1.612 54.670 53.050 0.013 0.000 0.867 139 N CB -0.268 38.227 38.487 0.013 0.000 0.993 139 N HN 0.494 nan 8.380 nan 0.000 0.433 140 K N 0.035 120.451 120.400 0.026 0.000 2.345 140 K HA 0.436 4.762 4.320 0.010 0.000 0.255 140 K C -0.571 176.055 176.600 0.044 0.000 0.934 140 K CA -0.599 55.709 56.287 0.036 0.000 0.801 140 K CB 2.354 34.879 32.500 0.041 0.000 1.137 140 K HN -0.086 nan 8.250 nan 0.000 0.424 141 R N 1.523 122.052 120.500 0.049 0.000 2.583 141 R HA 0.203 4.549 4.340 0.010 0.000 0.282 141 R C 0.502 176.840 176.300 0.063 0.000 1.288 141 R CA -0.193 55.943 56.100 0.060 0.000 1.415 141 R CB 0.793 31.125 30.300 0.052 0.000 1.331 141 R HN 0.844 nan 8.270 nan 0.000 0.719 142 A N 0.353 123.214 122.820 0.069 0.000 2.024 142 A HA -0.090 4.236 4.320 0.010 0.000 0.220 142 A C 1.230 178.853 177.584 0.065 0.000 1.164 142 A CA 1.371 53.447 52.037 0.066 0.000 0.643 142 A CB -0.092 18.952 19.000 0.073 0.000 0.806 142 A HN 0.206 nan 8.150 nan 0.000 0.451 143 V N -2.078 117.879 119.914 0.071 0.000 2.837 143 V HA 0.622 4.748 4.120 0.010 0.000 0.310 143 V C -0.719 175.383 176.094 0.014 0.000 1.059 143 V CA -0.790 61.514 62.300 0.008 0.000 1.004 143 V CB 1.604 33.390 31.823 -0.062 0.000 1.045 143 V HN 0.253 nan 8.190 nan 0.000 0.465 144 D N 1.294 121.666 120.400 -0.046 0.000 2.344 144 D HA 0.324 4.970 4.640 0.010 0.000 0.239 144 D C 0.320 176.632 176.300 0.021 0.000 1.064 144 D CA -0.633 53.381 54.000 0.024 0.000 0.829 144 D CB 1.342 42.153 40.800 0.020 0.000 1.129 144 D HN 0.508 nan 8.370 nan 0.000 0.506 145 F N 3.639 123.618 119.950 0.048 0.000 2.065 145 F HA -0.229 4.304 4.527 0.011 0.000 0.298 145 F C 1.971 177.842 175.800 0.118 0.000 1.112 145 F CA 1.942 60.040 58.000 0.163 0.000 1.212 145 F CB -0.128 38.971 39.000 0.166 0.000 0.975 145 F HN 0.456 nan 8.300 nan 0.000 0.476 146 Q N 0.629 120.407 119.800 -0.036 0.000 2.119 146 Q HA -0.192 4.154 4.340 0.010 0.000 0.201 146 Q C 2.059 177.946 176.000 -0.189 0.000 0.972 146 Q CA 1.945 57.656 55.803 -0.154 0.000 0.847 146 Q CB -0.503 28.280 28.738 0.074 0.000 0.903 146 Q HN 0.557 nan 8.270 nan 0.000 0.433 147 E N -0.110 120.017 120.200 -0.123 0.000 2.028 147 E HA -0.064 4.292 4.350 0.010 0.000 0.191 147 E C 1.763 178.266 176.600 -0.160 0.000 0.988 147 E CA 1.694 58.040 56.400 -0.089 0.000 0.799 147 E CB -0.754 28.934 29.700 -0.020 0.000 0.755 147 E HN 0.337 nan 8.360 nan 0.000 0.447 148 A N 0.461 123.068 122.820 -0.354 0.000 1.917 148 A HA -0.284 4.042 4.320 0.010 0.000 0.219 148 A C 2.260 179.306 177.584 -0.898 0.000 1.182 148 A CA 2.162 53.810 52.037 -0.649 0.000 0.633 148 A CB -0.885 17.498 19.000 -1.028 0.000 0.819 148 A HN 0.387 nan 8.150 nan 0.000 0.448 149 Q N 0.336 119.595 119.800 -0.902 0.000 2.061 149 Q HA -0.135 4.211 4.340 0.010 0.000 0.204 149 Q C 2.227 178.056 176.000 -0.285 0.000 0.984 149 Q CA 2.325 57.771 55.803 -0.594 0.000 0.846 149 Q CB -0.471 27.948 28.738 -0.532 0.000 0.902 149 Q HN 0.611 nan 8.270 nan 0.000 0.421 150 S N -0.421 115.159 115.700 -0.199 0.000 2.398 150 S HA -0.231 4.245 4.470 0.010 0.000 0.220 150 S C 1.558 176.125 174.600 -0.055 0.000 1.038 150 S CA 1.400 59.548 58.200 -0.086 0.000 1.080 150 S CB -1.081 62.096 63.200 -0.039 0.000 1.039 150 S HN 0.581 nan 8.310 nan 0.000 0.419 151 Y N 2.536 122.755 120.300 -0.136 0.000 2.133 151 Y HA -0.349 4.205 4.550 0.006 0.000 0.279 151 Y C 2.380 178.216 175.900 -0.107 0.000 1.209 151 Y CA 1.292 59.333 58.100 -0.099 0.000 1.152 151 Y CB -0.882 37.554 38.460 -0.040 0.000 0.961 151 Y HN 0.239 nan 8.280 nan 0.000 0.512 152 A N 0.155 122.916 122.820 -0.098 0.000 1.835 152 A HA -0.220 4.106 4.320 0.010 0.000 0.215 152 A C 1.897 179.422 177.584 -0.098 0.000 1.199 152 A CA 2.099 54.074 52.037 -0.104 0.000 0.615 152 A CB -1.145 17.780 19.000 -0.124 0.000 0.838 152 A HN 0.515 nan 8.150 nan 0.000 0.444 153 D N 0.135 120.489 120.400 -0.075 0.000 2.221 153 D HA -0.084 4.562 4.640 0.010 0.000 0.204 153 D C 1.042 177.291 176.300 -0.086 0.000 0.982 153 D CA 1.289 55.257 54.000 -0.054 0.000 0.857 153 D CB -0.348 40.432 40.800 -0.034 0.000 0.934 153 D HN 0.434 nan 8.370 nan 0.000 0.475 154 D N -0.220 120.102 120.400 -0.130 0.000 2.263 154 D HA -0.060 4.586 4.640 0.010 0.000 0.208 154 D C 0.959 177.136 176.300 -0.205 0.000 0.971 154 D CA 0.773 54.676 54.000 -0.161 0.000 0.867 154 D CB -0.004 40.680 40.800 -0.193 0.000 0.929 154 D HN 0.231 nan 8.370 nan 0.000 0.492 155 N N -0.815 117.745 118.700 -0.233 0.000 2.159 155 N HA 0.013 4.759 4.740 0.010 0.000 0.217 155 N C -0.456 174.984 175.510 -0.117 0.000 1.223 155 N CA 0.137 53.060 53.050 -0.212 0.000 0.896 155 N CB 1.023 39.318 38.487 -0.321 0.000 1.064 155 N HN -0.130 nan 8.380 nan 0.000 0.518 156 S N 0.635 116.284 115.700 -0.085 0.000 3.829 156 S HA -0.144 4.332 4.470 0.010 0.000 0.461 156 S C -0.727 173.859 174.600 -0.023 0.000 0.849 156 S CA 0.095 58.270 58.200 -0.042 0.000 1.323 156 S CB -1.801 61.377 63.200 -0.037 0.000 0.872 156 S HN 0.304 nan 8.310 nan 0.000 0.613 157 L N 2.657 123.878 121.223 -0.003 0.000 2.401 157 L HA 0.538 4.884 4.340 0.010 0.000 0.266 157 L C -0.029 176.891 176.870 0.083 0.000 0.991 157 L CA -1.247 53.615 54.840 0.036 0.000 0.818 157 L CB 1.531 43.620 42.059 0.050 0.000 1.321 157 L HN 0.220 nan 8.230 nan 0.000 0.413 158 L N 3.076 124.343 121.223 0.072 0.000 2.511 158 L HA 0.134 4.480 4.340 0.010 0.000 0.239 158 L C 0.110 177.056 176.870 0.127 0.000 1.400 158 L CA 0.456 55.339 54.840 0.072 0.000 1.226 158 L CB -1.498 40.569 42.059 0.014 0.000 1.475 158 L HN 0.288 nan 8.230 nan 0.000 0.428 159 F N 2.300 122.261 119.950 0.018 0.000 2.586 159 F HA 0.312 4.845 4.527 0.009 0.000 0.344 159 F C 0.402 176.233 175.800 0.052 0.000 1.188 159 F CA -0.256 57.768 58.000 0.040 0.000 1.359 159 F CB 0.386 39.399 39.000 0.022 0.000 1.129 159 F HN 0.343 nan 8.300 nan 0.000 0.609 160 M N 4.810 123.859 119.600 -0.919 0.000 2.482 160 M HA 0.109 4.595 4.480 0.010 0.000 0.196 160 M C -1.613 174.303 176.300 -0.640 0.000 0.921 160 M CA -0.190 54.710 55.300 -0.667 0.000 0.774 160 M CB 0.693 33.133 32.600 -0.268 0.000 2.510 160 M HN 0.647 nan 8.290 nan 0.000 0.414 161 E N 2.756 122.611 120.200 -0.575 0.000 2.360 161 E HA 0.458 4.814 4.350 0.010 0.000 0.269 161 E C -0.173 176.307 176.600 -0.199 0.000 1.022 161 E CA 0.343 56.569 56.400 -0.289 0.000 0.887 161 E CB 1.294 30.930 29.700 -0.107 0.000 0.990 161 E HN 0.653 nan 8.360 nan 0.000 0.426 162 T N -1.134 113.325 114.554 -0.159 0.000 2.812 162 T HA 0.507 4.863 4.350 0.010 0.000 0.294 162 T C -0.595 174.056 174.700 -0.081 0.000 1.159 162 T CA -0.958 61.077 62.100 -0.109 0.000 1.008 162 T CB 1.879 70.692 68.868 -0.091 0.000 1.289 162 T HN 0.234 nan 8.240 nan 0.000 0.514 163 S N -0.453 115.215 115.700 -0.054 0.000 2.775 163 S HA 0.585 5.061 4.470 0.010 0.000 0.277 163 S C 1.202 175.789 174.600 -0.022 0.000 1.156 163 S CA -0.094 58.080 58.200 -0.044 0.000 1.081 163 S CB 0.620 63.778 63.200 -0.070 0.000 1.054 163 S HN 1.253 nan 8.310 nan 0.000 0.482 164 A N 4.835 127.683 122.820 0.048 0.000 1.986 164 A HA -0.093 4.233 4.320 0.010 0.000 0.220 164 A C 2.005 179.552 177.584 -0.063 0.000 1.171 164 A CA 2.136 54.253 52.037 0.133 0.000 0.640 164 A CB -0.591 18.609 19.000 0.333 0.000 0.811 164 A HN 0.750 nan 8.150 nan 0.000 0.451 165 K N 0.042 120.278 120.400 -0.274 0.000 1.968 165 K HA -0.146 4.180 4.320 0.010 0.000 0.222 165 K C 2.210 178.558 176.600 -0.421 0.000 1.043 165 K CA 2.703 58.571 56.287 -0.698 0.000 0.991 165 K CB -1.098 31.145 32.500 -0.427 0.000 0.744 165 K HN 0.499 nan 8.250 nan 0.000 0.445 166 T N -1.826 112.584 114.554 -0.239 0.000 2.962 166 T HA -0.089 4.267 4.350 0.010 0.000 0.270 166 T C 1.072 175.708 174.700 -0.107 0.000 1.088 166 T CA 1.557 63.563 62.100 -0.156 0.000 1.127 166 T CB -0.635 68.165 68.868 -0.113 0.000 0.883 166 T HN 0.697 nan 8.240 nan 0.000 0.493 167 S N -0.601 115.048 115.700 -0.085 0.000 3.244 167 S HA -0.221 4.255 4.470 0.010 0.000 0.279 167 S C 0.131 174.719 174.600 -0.020 0.000 1.293 167 S CA 0.513 58.695 58.200 -0.029 0.000 0.990 167 S CB -2.892 60.296 63.200 -0.019 0.000 1.202 167 S HN 0.841 nan 8.310 nan 0.000 0.666 168 M N 2.084 121.657 119.600 -0.044 0.000 2.284 168 M HA 0.147 4.633 4.480 0.010 0.000 0.351 168 M C 0.903 177.178 176.300 -0.041 0.000 1.443 168 M CA 1.265 56.536 55.300 -0.048 0.000 1.031 168 M CB -0.358 32.200 32.600 -0.069 0.000 1.893 168 M HN 0.471 nan 8.290 nan 0.000 0.456 169 N N 2.041 120.721 118.700 -0.033 0.000 2.765 169 N HA -0.201 4.545 4.740 0.010 0.000 0.248 169 N C 0.634 176.145 175.510 0.002 0.000 1.063 169 N CA 0.978 54.008 53.050 -0.033 0.000 0.862 169 N CB -1.424 37.014 38.487 -0.082 0.000 1.145 169 N HN 0.558 nan 8.380 nan 0.000 0.581 170 V N 1.089 121.029 119.914 0.045 0.000 2.216 170 V HA -0.257 3.869 4.120 0.010 0.000 0.242 170 V C 1.929 178.156 176.094 0.222 0.000 1.042 170 V CA 2.523 64.901 62.300 0.130 0.000 0.991 170 V CB -0.501 31.407 31.823 0.143 0.000 0.633 170 V HN 0.353 nan 8.190 nan 0.000 0.449 171 N N 0.045 118.875 118.700 0.215 0.000 2.272 171 N HA -0.169 4.577 4.740 0.010 0.000 0.185 171 N C 1.643 177.268 175.510 0.191 0.000 1.014 171 N CA 1.230 54.446 53.050 0.276 0.000 0.870 171 N CB -0.257 38.354 38.487 0.207 0.000 0.975 171 N HN 0.524 nan 8.380 nan 0.000 0.433 172 E N 0.835 121.098 120.200 0.105 0.000 2.028 172 E HA -0.134 4.222 4.350 0.010 0.000 0.191 172 E C 2.038 178.648 176.600 0.016 0.000 0.988 172 E CA 0.486 56.915 56.400 0.050 0.000 0.799 172 E CB -0.758 28.948 29.700 0.011 0.000 0.755 172 E HN 0.371 nan 8.360 nan 0.000 0.447 173 I N 0.441 120.993 120.570 -0.029 0.000 2.194 173 I HA -0.284 3.892 4.170 0.010 0.000 0.246 173 I C 2.082 178.076 176.117 -0.205 0.000 1.093 173 I CA 1.219 62.436 61.300 -0.139 0.000 1.355 173 I CB -0.193 37.673 38.000 -0.223 0.000 1.046 173 I HN -0.092 nan 8.210 nan 0.000 0.413 174 F N -0.317 119.485 119.950 -0.246 0.000 2.051 174 F HA -0.290 4.243 4.527 0.011 0.000 0.296 174 F C 2.479 178.188 175.800 -0.150 0.000 1.122 174 F CA 1.767 59.561 58.000 -0.343 0.000 1.201 174 F CB -0.722 37.775 39.000 -0.838 0.000 0.978 174 F HN 0.013 nan 8.300 nan 0.000 0.472 175 M N 0.129 119.811 119.600 0.136 0.000 2.082 175 M HA -0.241 4.245 4.480 0.010 0.000 0.258 175 M C 2.529 178.859 176.300 0.051 0.000 1.069 175 M CA 1.864 57.229 55.300 0.108 0.000 1.102 175 M CB -1.970 30.690 32.600 0.100 0.000 1.336 175 M HN 0.235 nan 8.290 nan 0.000 0.404 176 A N 0.094 122.925 122.820 0.019 0.000 1.986 176 A HA -0.162 4.164 4.320 0.010 0.000 0.220 176 A C 2.248 179.824 177.584 -0.012 0.000 1.171 176 A CA 1.592 53.628 52.037 -0.002 0.000 0.640 176 A CB -0.879 18.108 19.000 -0.021 0.000 0.811 176 A HN 0.522 nan 8.150 nan 0.000 0.451 177 I N -0.887 119.663 120.570 -0.034 0.000 2.406 177 I HA -0.130 4.046 4.170 0.010 0.000 0.249 177 I C 2.863 178.983 176.117 0.005 0.000 1.122 177 I CA 0.794 62.071 61.300 -0.037 0.000 1.431 177 I CB -0.263 37.677 38.000 -0.101 0.000 1.087 177 I HN 0.314 nan 8.210 nan 0.000 0.424 178 A N 0.877 123.717 122.820 0.033 0.000 1.969 178 A HA -0.170 4.156 4.320 0.010 0.000 0.218 178 A C 2.205 179.814 177.584 0.043 0.000 1.169 178 A CA 1.419 53.489 52.037 0.055 0.000 0.635 178 A CB -0.355 18.697 19.000 0.087 0.000 0.810 178 A HN 0.310 nan 8.150 nan 0.000 0.445 179 K N -0.734 119.687 120.400 0.035 0.000 2.486 179 K HA 0.021 4.347 4.320 0.010 0.000 0.194 179 K C 1.585 178.199 176.600 0.022 0.000 1.033 179 K CA 0.779 57.083 56.287 0.029 0.000 1.004 179 K CB 0.072 32.588 32.500 0.027 0.000 0.798 179 K HN 0.392 nan 8.250 nan 0.000 0.495 180 K N 1.012 121.424 120.400 0.019 0.000 2.374 180 K HA 0.147 4.473 4.320 0.010 0.000 0.196 180 K C -0.068 176.543 176.600 0.017 0.000 1.023 180 K CA -0.096 56.200 56.287 0.015 0.000 1.103 180 K CB 0.369 32.874 32.500 0.008 0.000 0.848 180 K HN 0.018 nan 8.250 nan 0.000 0.528 181 L N 2.786 124.023 121.223 0.024 0.000 2.399 181 L HA 0.285 4.631 4.340 0.010 0.000 0.266 181 L C -1.346 175.539 176.870 0.026 0.000 1.114 181 L CA -1.822 53.035 54.840 0.028 0.000 0.804 181 L CB 0.262 42.343 42.059 0.037 0.000 1.146 181 L HN 0.204 nan 8.230 nan 0.000 0.451 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.114 63.100 0.024 0.000 0.800 182 P CB 0.000 31.714 31.700 0.023 0.000 0.726