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 1sql_1_D DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 175.012 174.900 0.187 0.000 0.946 1 G CA 0.000 45.233 45.100 0.222 0.000 0.502 2 D N 1.738 122.208 120.400 0.117 0.000 2.354 2 D HA 0.570 5.209 4.640 -0.002 0.000 0.247 2 D C 0.117 176.369 176.300 -0.080 0.000 1.138 2 D CA 0.286 54.298 54.000 0.019 0.000 0.958 2 D CB 1.365 42.174 40.800 0.015 0.000 1.144 2 D HN 0.705 nan 8.370 nan 0.000 0.458 3 K N -0.774 119.520 120.400 -0.176 0.000 2.587 3 K HA 0.491 4.810 4.320 -0.002 0.000 0.276 3 K C -1.306 175.173 176.600 -0.202 0.000 0.956 3 K CA -0.865 55.238 56.287 -0.306 0.000 0.857 3 K CB 1.071 33.117 32.500 -0.756 0.000 1.431 3 K HN 0.184 nan 8.250 nan 0.000 0.420 4 L N 2.293 123.415 121.223 -0.168 0.000 2.292 4 L HA 0.439 4.778 4.340 -0.002 0.000 0.284 4 L C -0.710 176.092 176.870 -0.113 0.000 1.065 4 L CA -1.119 53.671 54.840 -0.082 0.000 0.806 4 L CB 0.747 42.787 42.059 -0.032 0.000 1.175 4 L HN 0.497 nan 8.230 nan 0.000 0.431 5 I N 4.386 124.906 120.570 -0.084 0.000 2.433 5 I HA 0.373 4.542 4.170 -0.002 0.000 0.292 5 I C -0.626 175.452 176.117 -0.066 0.000 1.001 5 I CA -0.191 61.053 61.300 -0.094 0.000 1.119 5 I CB 1.784 39.721 38.000 -0.105 0.000 1.289 5 I HN 0.282 nan 8.210 nan 0.000 0.438 6 L N 6.546 127.748 121.223 -0.035 0.000 2.342 6 L HA 0.547 4.886 4.340 -0.002 0.000 0.276 6 L C -0.342 176.520 176.870 -0.014 0.000 0.997 6 L CA -0.465 54.370 54.840 -0.009 0.000 0.838 6 L CB 1.210 43.318 42.059 0.080 0.000 1.224 6 L HN 0.355 nan 8.230 nan 0.000 0.416 7 K N 1.899 122.272 120.400 -0.044 0.000 2.221 7 K HA 0.731 5.050 4.320 -0.002 0.000 0.258 7 K C 0.711 177.277 176.600 -0.056 0.000 0.944 7 K CA 0.078 56.337 56.287 -0.046 0.000 0.823 7 K CB 1.662 34.129 32.500 -0.055 0.000 1.113 7 K HN 0.594 nan 8.250 nan 0.000 0.431 8 G N 3.945 112.708 108.800 -0.062 0.000 2.323 8 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.292 8 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.292 8 G C -0.277 174.554 174.900 -0.115 0.000 1.040 8 G CA 0.386 45.435 45.100 -0.085 0.000 0.942 8 G HN 0.475 nan 8.290 nan 0.000 0.506 9 L N -0.368 120.780 121.223 -0.125 0.000 2.418 9 L HA 0.300 4.639 4.340 -0.002 0.000 0.274 9 L C 0.930 177.518 176.870 -0.470 0.000 1.135 9 L CA 0.163 54.829 54.840 -0.289 0.000 0.870 9 L CB 0.818 42.744 42.059 -0.221 0.000 1.154 9 L HN 0.181 nan 8.230 nan 0.000 0.462 10 K N 3.857 123.938 120.400 -0.532 0.000 2.240 10 K HA 0.548 4.867 4.320 -0.002 0.000 0.271 10 K C -1.423 174.907 176.600 -0.450 0.000 1.018 10 K CA -0.438 55.638 56.287 -0.352 0.000 0.874 10 K CB 0.776 33.188 32.500 -0.147 0.000 1.098 10 K HN 0.214 nan 8.250 nan 0.000 0.458 11 F N 2.803 122.827 119.950 0.124 0.000 2.565 11 F HA 0.267 4.797 4.527 0.006 0.000 0.313 11 F C -0.603 175.320 175.800 0.205 0.000 1.091 11 F CA -0.999 57.083 58.000 0.136 0.000 0.915 11 F CB 1.012 40.052 39.000 0.067 0.000 1.208 11 F HN 0.384 nan 8.300 nan 0.000 0.453 12 Y N 1.411 121.874 120.300 0.271 0.000 2.327 12 Y HA 0.663 5.211 4.550 -0.004 0.000 0.336 12 Y C 0.207 176.138 175.900 0.051 0.000 1.035 12 Y CA -0.110 58.065 58.100 0.126 0.000 1.165 12 Y CB 0.926 39.391 38.460 0.008 0.000 1.181 12 Y HN 0.695 nan 8.280 nan 0.000 0.494 13 G N 3.230 111.873 108.800 -0.262 0.000 2.866 13 G HA2 0.402 4.361 3.960 -0.002 0.000 0.289 13 G HA3 0.402 4.361 3.960 -0.002 0.000 0.289 13 G C -1.450 173.037 174.900 -0.689 0.000 1.396 13 G CA -0.810 44.084 45.100 -0.342 0.000 0.848 13 G HN 0.460 nan 8.290 nan 0.000 0.515 14 F N 0.380 120.135 119.950 -0.324 0.000 2.791 14 F HA 0.344 4.872 4.527 0.002 0.000 0.316 14 F C 0.812 176.497 175.800 -0.192 0.000 1.134 14 F CA -0.736 57.162 58.000 -0.171 0.000 1.222 14 F CB 0.057 38.992 39.000 -0.107 0.000 1.034 14 F HN 0.171 nan 8.300 nan 0.000 0.516 15 H N 0.846 120.000 119.070 0.140 0.000 2.690 15 H HA 0.644 5.199 4.556 -0.003 0.000 0.365 15 H C 0.773 176.225 175.328 0.207 0.000 1.142 15 H CA 0.522 56.620 56.048 0.082 0.000 1.417 15 H CB 0.974 30.635 29.762 -0.168 0.000 1.446 15 H HN 0.385 nan 8.280 nan 0.000 0.599 16 G N -1.200 107.752 108.800 0.253 0.000 2.345 16 G HA2 0.268 4.227 3.960 -0.002 0.000 0.310 16 G HA3 0.268 4.227 3.960 -0.002 0.000 0.310 16 G C 0.029 175.002 174.900 0.120 0.000 1.476 16 G CA -0.090 45.120 45.100 0.183 0.000 0.978 16 G HN 0.649 nan 8.290 nan 0.000 0.656 17 A N -0.338 122.537 122.820 0.092 0.000 1.997 17 A HA 0.488 4.807 4.320 -0.002 0.000 0.212 17 A C 1.225 178.843 177.584 0.058 0.000 1.178 17 A CA 0.784 52.861 52.037 0.067 0.000 0.698 17 A CB -0.107 18.926 19.000 0.055 0.000 0.842 17 A HN 0.754 nan 8.150 nan 0.000 0.458 18 I N 0.751 121.356 120.570 0.058 0.000 2.556 18 I HA 0.126 4.295 4.170 -0.002 0.000 0.284 18 I C 1.751 177.901 176.117 0.055 0.000 1.114 18 I CA 0.241 61.570 61.300 0.049 0.000 1.418 18 I CB 0.281 38.307 38.000 0.043 0.000 1.394 18 I HN 0.267 nan 8.210 nan 0.000 0.552 19 A N 5.567 128.415 122.820 0.046 0.000 1.978 19 A HA -0.173 4.146 4.320 -0.002 0.000 0.220 19 A C 1.899 179.517 177.584 0.056 0.000 1.170 19 A CA 1.386 53.451 52.037 0.047 0.000 0.636 19 A CB -0.339 18.682 19.000 0.035 0.000 0.810 19 A HN 0.750 nan 8.150 nan 0.000 0.448 20 E N 0.126 120.358 120.200 0.053 0.000 2.106 20 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 20 E C 1.890 178.538 176.600 0.081 0.000 0.984 20 E CA 1.281 57.718 56.400 0.060 0.000 0.806 20 E CB -0.244 29.484 29.700 0.047 0.000 0.750 20 E HN 0.759 nan 8.360 nan 0.000 0.458 21 E N 0.272 120.518 120.200 0.077 0.000 2.077 21 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 21 E C 1.981 178.669 176.600 0.145 0.000 0.989 21 E CA 0.678 57.130 56.400 0.087 0.000 0.800 21 E CB 0.018 29.765 29.700 0.079 0.000 0.746 21 E HN 0.086 nan 8.360 nan 0.000 0.452 22 R N 0.234 120.821 120.500 0.145 0.000 2.096 22 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 22 R C 2.271 178.709 176.300 0.230 0.000 1.127 22 R CA 1.236 57.444 56.100 0.179 0.000 0.968 22 R CB -0.991 29.369 30.300 0.100 0.000 0.861 22 R HN 0.206 nan 8.270 nan 0.000 0.440 23 T N 1.852 116.508 114.554 0.171 0.000 2.732 23 T HA 0.039 4.388 4.350 -0.002 0.000 0.261 23 T C 2.109 176.986 174.700 0.295 0.000 1.040 23 T CA 0.869 63.064 62.100 0.159 0.000 1.145 23 T CB -0.114 68.812 68.868 0.096 0.000 0.866 23 T HN 0.090 nan 8.240 nan 0.000 0.427 24 L N 0.310 121.688 121.223 0.258 0.000 2.095 24 L HA 0.240 4.579 4.340 -0.002 0.000 0.204 24 L C 1.629 178.686 176.870 0.311 0.000 1.080 24 L CA 0.577 55.576 54.840 0.265 0.000 0.759 24 L CB -1.066 41.082 42.059 0.149 0.000 0.914 24 L HN 0.559 nan 8.230 nan 0.000 0.439 25 G N 0.185 109.074 108.800 0.148 0.000 2.760 25 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.246 25 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.246 25 G C -0.781 173.827 174.900 -0.486 0.000 1.359 25 G CA -0.002 44.887 45.100 -0.351 0.000 0.861 25 G HN 0.516 nan 8.290 nan 0.000 0.541 26 Q N -2.338 116.805 119.800 -1.095 0.000 2.907 26 Q HA 0.638 4.977 4.340 -0.002 0.000 0.310 26 Q C -0.810 174.527 176.000 -1.104 0.000 0.861 26 Q CA -1.284 53.965 55.803 -0.922 0.000 0.769 26 Q CB 0.507 28.898 28.738 -0.578 0.000 1.465 26 Q HN 0.704 nan 8.270 nan 0.000 0.449 27 M N 0.876 120.104 119.600 -0.619 0.000 2.288 27 M HA 0.532 5.011 4.480 -0.002 0.000 0.334 27 M C -1.086 174.883 176.300 -0.552 0.000 1.150 27 M CA 0.085 55.186 55.300 -0.330 0.000 1.118 27 M CB -0.050 32.487 32.600 -0.104 0.000 1.501 27 M HN 0.599 nan 8.290 nan 0.000 0.462 28 F N 1.770 121.683 119.950 -0.061 0.000 2.576 28 F HA 0.588 5.115 4.527 0.000 0.000 0.313 28 F C -0.544 175.238 175.800 -0.030 0.000 1.078 28 F CA -0.963 57.023 58.000 -0.022 0.000 0.921 28 F CB 1.579 40.604 39.000 0.041 0.000 1.232 28 F HN 0.340 nan 8.300 nan 0.000 0.459 29 L N 3.354 124.630 121.223 0.087 0.000 2.322 29 L HA 0.879 5.218 4.340 -0.002 0.000 0.281 29 L C -1.337 175.530 176.870 -0.006 0.000 1.014 29 L CA -0.550 54.270 54.840 -0.034 0.000 0.815 29 L CB 1.573 43.535 42.059 -0.161 0.000 1.247 29 L HN 0.388 nan 8.230 nan 0.000 0.421 30 V N 3.414 123.324 119.914 -0.006 0.000 2.588 30 V HA 0.587 4.706 4.120 -0.002 0.000 0.304 30 V C -1.177 174.924 176.094 0.011 0.000 1.042 30 V CA -0.726 61.598 62.300 0.040 0.000 0.877 30 V CB 1.857 33.779 31.823 0.165 0.000 0.996 30 V HN 0.663 nan 8.190 nan 0.000 0.425 31 D N 3.810 124.217 120.400 0.012 0.000 2.498 31 D HA 0.705 5.344 4.640 -0.002 0.000 0.247 31 D C -0.783 175.545 176.300 0.047 0.000 1.070 31 D CA -0.100 53.909 54.000 0.014 0.000 0.842 31 D CB 2.728 43.527 40.800 -0.001 0.000 1.361 31 D HN 0.387 nan 8.370 nan 0.000 0.484 32 I N 1.577 122.175 120.570 0.046 0.000 2.478 32 I HA 0.187 4.356 4.170 -0.002 0.000 0.287 32 I C -0.962 175.161 176.117 0.010 0.000 1.042 32 I CA -0.743 60.593 61.300 0.059 0.000 1.067 32 I CB 2.038 40.087 38.000 0.082 0.000 1.233 32 I HN 0.002 nan 8.210 nan 0.000 0.431 33 D N 5.792 126.196 120.400 0.007 0.000 2.381 33 D HA 0.588 5.227 4.640 -0.002 0.000 0.235 33 D C -0.507 175.712 176.300 -0.135 0.000 1.068 33 D CA -0.088 53.801 54.000 -0.184 0.000 0.832 33 D CB 2.116 42.713 40.800 -0.339 0.000 1.101 33 D HN 0.534 nan 8.370 nan 0.000 0.515 34 A N 3.375 126.086 122.820 -0.181 0.000 2.285 34 A HA 0.348 4.667 4.320 -0.002 0.000 0.310 34 A C -0.619 176.920 177.584 -0.074 0.000 1.266 34 A CA -0.826 51.205 52.037 -0.010 0.000 0.832 34 A CB 0.661 19.669 19.000 0.015 0.000 1.163 34 A HN 0.491 nan 8.150 nan 0.000 0.499 35 W N 3.072 124.407 121.300 0.058 0.000 2.388 35 W HA 0.453 5.112 4.660 -0.001 0.000 0.308 35 W C -0.330 176.213 176.519 0.040 0.000 1.263 35 W CA 0.208 57.589 57.345 0.060 0.000 1.286 35 W CB 1.407 30.921 29.460 0.091 0.000 1.294 35 W HN 0.531 nan 8.180 nan 0.000 0.493 36 V N 3.604 123.614 119.914 0.160 0.000 3.098 36 V HA 0.222 4.341 4.120 -0.002 0.000 0.294 36 V C -0.500 175.638 176.094 0.072 0.000 1.351 36 V CA -0.553 61.812 62.300 0.109 0.000 0.999 36 V CB 2.167 34.024 31.823 0.056 0.000 1.104 36 V HN 0.358 nan 8.190 nan 0.000 0.438 37 S N 4.751 120.493 115.700 0.070 0.000 2.498 37 S HA 0.385 4.854 4.470 -0.002 0.000 0.281 37 S C 0.600 175.215 174.600 0.024 0.000 1.265 37 S CA -0.174 58.057 58.200 0.051 0.000 1.071 37 S CB 0.137 63.368 63.200 0.051 0.000 0.894 37 S HN 0.654 nan 8.310 nan 0.000 0.491 38 L N 4.309 125.542 121.223 0.016 0.000 2.693 38 L HA 0.247 4.586 4.340 -0.002 0.000 0.235 38 L C 2.034 178.906 176.870 0.003 0.000 1.127 38 L CA -0.178 54.662 54.840 0.000 0.000 0.914 38 L CB -0.224 41.831 42.059 -0.008 0.000 1.193 38 L HN 0.532 nan 8.230 nan 0.000 0.502 39 K N 1.847 122.254 120.400 0.012 0.000 1.991 39 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 39 K C 2.028 178.631 176.600 0.006 0.000 1.049 39 K CA 1.859 58.153 56.287 0.011 0.000 0.932 39 K CB -0.082 32.428 32.500 0.017 0.000 0.717 39 K HN 0.049 nan 8.250 nan 0.000 0.441 40 K N -0.344 120.061 120.400 0.008 0.000 2.015 40 K HA -0.210 4.109 4.320 -0.002 0.000 0.216 40 K C 1.982 178.581 176.600 -0.002 0.000 1.052 40 K CA 1.897 58.186 56.287 0.005 0.000 0.937 40 K CB -0.526 31.978 32.500 0.007 0.000 0.719 40 K HN 0.273 nan 8.250 nan 0.000 0.446 41 A N 0.438 123.254 122.820 -0.007 0.000 1.933 41 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 41 A C 2.337 179.913 177.584 -0.014 0.000 1.175 41 A CA 1.890 53.917 52.037 -0.016 0.000 0.628 41 A CB -1.135 17.849 19.000 -0.028 0.000 0.814 41 A HN 0.608 nan 8.150 nan 0.000 0.444 42 G N -0.779 108.016 108.800 -0.009 0.000 2.470 42 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.220 42 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.220 42 G C 1.387 176.285 174.900 -0.004 0.000 1.121 42 G CA 0.977 46.073 45.100 -0.006 0.000 0.766 42 G HN 0.685 nan 8.290 nan 0.000 0.553 43 E N 0.126 120.324 120.200 -0.003 0.000 2.251 43 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 43 E C 2.750 179.348 176.600 -0.003 0.000 0.964 43 E CA 0.742 57.142 56.400 -0.001 0.000 0.868 43 E CB 0.180 29.881 29.700 0.001 0.000 0.828 43 E HN 0.519 nan 8.360 nan 0.000 0.481 44 S N 0.647 116.344 115.700 -0.005 0.000 2.425 44 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 44 S C 0.902 175.496 174.600 -0.009 0.000 1.024 44 S CA 0.998 59.194 58.200 -0.006 0.000 0.951 44 S CB 0.162 63.358 63.200 -0.006 0.000 0.796 44 S HN 0.181 nan 8.310 nan 0.000 0.498 45 D N 0.544 120.936 120.400 -0.013 0.000 3.017 45 D HA -0.167 4.472 4.640 -0.002 0.000 0.220 45 D C -0.624 175.663 176.300 -0.022 0.000 1.141 45 D CA 0.866 54.856 54.000 -0.017 0.000 0.848 45 D CB -1.947 38.846 40.800 -0.012 0.000 1.102 45 D HN 0.581 nan 8.370 nan 0.000 0.427 46 N N 0.624 119.310 118.700 -0.023 0.000 2.444 46 N HA 0.205 4.944 4.740 -0.002 0.000 0.262 46 N C 1.084 176.572 175.510 -0.037 0.000 0.974 46 N CA -0.636 52.399 53.050 -0.025 0.000 0.933 46 N CB 0.818 39.294 38.487 -0.017 0.000 1.137 46 N HN 0.212 nan 8.380 nan 0.000 0.498 47 L N 2.448 123.642 121.223 -0.048 0.000 2.351 47 L HA -0.145 4.194 4.340 -0.002 0.000 0.220 47 L C 1.369 178.204 176.870 -0.058 0.000 1.127 47 L CA 1.383 56.180 54.840 -0.071 0.000 0.786 47 L CB 0.033 42.044 42.059 -0.080 0.000 0.914 47 L HN 0.708 nan 8.230 nan 0.000 0.443 48 E N -0.486 119.693 120.200 -0.034 0.000 2.204 48 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 48 E C 0.821 177.412 176.600 -0.016 0.000 0.989 48 E CA 0.849 57.238 56.400 -0.019 0.000 0.824 48 E CB 0.122 29.817 29.700 -0.009 0.000 0.756 48 E HN 0.497 nan 8.360 nan 0.000 0.477 49 D N 0.112 120.499 120.400 -0.021 0.000 2.319 49 D HA 0.021 4.660 4.640 -0.002 0.000 0.230 49 D C 0.433 176.717 176.300 -0.026 0.000 1.094 49 D CA 0.466 54.457 54.000 -0.015 0.000 0.856 49 D CB 0.631 41.424 40.800 -0.011 0.000 0.915 49 D HN 0.005 nan 8.370 nan 0.000 0.517 50 T N -0.862 113.662 114.554 -0.049 0.000 2.618 50 T HA 0.452 4.801 4.350 -0.002 0.000 0.293 50 T C -1.669 172.954 174.700 -0.128 0.000 1.093 50 T CA -0.629 61.424 62.100 -0.078 0.000 1.061 50 T CB 1.224 70.037 68.868 -0.090 0.000 1.498 50 T HN -0.288 nan 8.240 nan 0.000 0.494 51 I N 2.547 122.996 120.570 -0.202 0.000 2.378 51 I HA 0.389 4.558 4.170 -0.002 0.000 0.291 51 I C 0.546 176.473 176.117 -0.317 0.000 0.992 51 I CA -0.593 60.492 61.300 -0.359 0.000 1.154 51 I CB 1.249 38.894 38.000 -0.592 0.000 1.315 51 I HN 0.642 nan 8.210 nan 0.000 0.448 52 S N 5.596 121.124 115.700 -0.287 0.000 2.516 52 S HA 0.047 4.516 4.470 -0.002 0.000 0.282 52 S C 1.248 175.730 174.600 -0.197 0.000 1.286 52 S CA -0.127 57.896 58.200 -0.295 0.000 1.066 52 S CB 0.072 63.166 63.200 -0.178 0.000 0.884 52 S HN 0.465 nan 8.310 nan 0.000 0.491 53 Y N 3.270 123.535 120.300 -0.058 0.000 2.497 53 Y HA 0.043 4.595 4.550 0.003 0.000 0.292 53 Y C 1.661 177.598 175.900 0.063 0.000 1.137 53 Y CA 0.355 58.443 58.100 -0.019 0.000 1.285 53 Y CB -0.549 37.895 38.460 -0.026 0.000 0.991 53 Y HN 0.425 nan 8.280 nan 0.000 0.556 54 V N 1.053 121.170 119.914 0.339 0.000 2.548 54 V HA -0.213 3.906 4.120 -0.002 0.000 0.249 54 V C 1.711 177.987 176.094 0.303 0.000 1.055 54 V CA 1.945 64.436 62.300 0.317 0.000 1.065 54 V CB -0.473 31.462 31.823 0.187 0.000 0.681 54 V HN 0.390 nan 8.190 nan 0.000 0.462 55 D N 0.207 120.729 120.400 0.204 0.000 2.117 55 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 55 D C 2.150 178.621 176.300 0.284 0.000 0.982 55 D CA 1.119 55.266 54.000 0.245 0.000 0.828 55 D CB -0.088 40.887 40.800 0.292 0.000 0.967 55 D HN 0.282 nan 8.370 nan 0.000 0.464 56 I N 0.387 121.104 120.570 0.245 0.000 2.202 56 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 56 I C 2.348 178.611 176.117 0.244 0.000 1.091 56 I CA 0.664 62.107 61.300 0.238 0.000 1.368 56 I CB -0.982 37.120 38.000 0.171 0.000 1.058 56 I HN -0.049 nan 8.210 nan 0.000 0.410 57 F N 2.294 122.340 119.950 0.161 0.000 2.091 57 F HA -0.265 4.259 4.527 -0.004 0.000 0.299 57 F C 2.739 178.634 175.800 0.159 0.000 1.103 57 F CA 2.084 60.199 58.000 0.192 0.000 1.228 57 F CB -0.335 38.781 39.000 0.193 0.000 0.984 57 F HN -0.048 nan 8.300 nan 0.000 0.477 58 S N 1.152 116.967 115.700 0.192 0.000 2.368 58 S HA -0.180 4.289 4.470 -0.002 0.000 0.225 58 S C 2.129 176.666 174.600 -0.106 0.000 1.030 58 S CA 1.551 59.760 58.200 0.015 0.000 0.999 58 S CB -0.658 62.633 63.200 0.151 0.000 0.844 58 S HN 0.403 nan 8.310 nan 0.000 0.459 59 L N 1.078 122.291 121.223 -0.017 0.000 2.012 59 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 59 L C 2.839 179.622 176.870 -0.145 0.000 1.073 59 L CA 1.427 56.240 54.840 -0.044 0.000 0.748 59 L CB -0.759 41.323 42.059 0.039 0.000 0.891 59 L HN 0.349 nan 8.230 nan 0.000 0.431 60 A N -0.145 122.575 122.820 -0.166 0.000 1.933 60 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 60 A C 2.390 179.606 177.584 -0.612 0.000 1.175 60 A CA 1.915 53.804 52.037 -0.246 0.000 0.628 60 A CB -0.444 18.509 19.000 -0.078 0.000 0.814 60 A HN 0.353 nan 8.150 nan 0.000 0.444 61 K N -0.221 119.640 120.400 -0.899 0.000 2.026 61 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 61 K C 2.060 178.256 176.600 -0.675 0.000 1.048 61 K CA 1.733 57.213 56.287 -1.346 0.000 0.929 61 K CB -0.209 31.672 32.500 -1.033 0.000 0.713 61 K HN 0.597 nan 8.250 nan 0.000 0.439 62 E N 0.208 120.178 120.200 -0.384 0.000 2.110 62 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 62 E C 1.929 178.418 176.600 -0.185 0.000 0.988 62 E CA 0.969 57.240 56.400 -0.214 0.000 0.804 62 E CB 0.114 29.736 29.700 -0.130 0.000 0.745 62 E HN 0.265 nan 8.360 nan 0.000 0.458 63 I N 0.674 121.116 120.570 -0.213 0.000 2.110 63 I HA -0.219 3.950 4.170 -0.002 0.000 0.236 63 I C 2.544 178.583 176.117 -0.129 0.000 1.068 63 I CA 0.834 62.041 61.300 -0.154 0.000 1.333 63 I CB -1.354 36.550 38.000 -0.160 0.000 1.054 63 I HN 0.072 nan 8.210 nan 0.000 0.402 64 V N 1.201 120.982 119.914 -0.221 0.000 2.332 64 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 64 V C 2.184 178.288 176.094 0.017 0.000 1.055 64 V CA 1.720 63.957 62.300 -0.104 0.000 1.038 64 V CB -0.910 30.807 31.823 -0.177 0.000 0.651 64 V HN 0.469 nan 8.190 nan 0.000 0.450 65 E N 0.333 120.473 120.200 -0.100 0.000 2.481 65 E HA 0.122 4.471 4.350 -0.002 0.000 0.195 65 E C 1.505 178.137 176.600 0.054 0.000 1.047 65 E CA 0.414 56.822 56.400 0.013 0.000 0.867 65 E CB -0.048 29.656 29.700 0.007 0.000 0.858 65 E HN 0.670 nan 8.360 nan 0.000 0.513 66 G N 1.171 109.981 108.800 0.016 0.000 2.514 66 G HA2 0.045 4.004 3.960 -0.002 0.000 0.245 66 G HA3 0.045 4.004 3.960 -0.002 0.000 0.245 66 G C -0.024 174.896 174.900 0.033 0.000 1.488 66 G CA -0.628 44.485 45.100 0.022 0.000 1.063 66 G HN 0.064 nan 8.290 nan 0.000 0.557 67 S N 2.214 117.928 115.700 0.024 0.000 2.573 67 S HA 0.154 4.623 4.470 -0.002 0.000 0.297 67 S C -2.029 172.604 174.600 0.054 0.000 1.280 67 S CA -0.353 57.856 58.200 0.015 0.000 1.061 67 S CB 0.695 63.902 63.200 0.013 0.000 0.812 67 S HN 0.471 nan 8.310 nan 0.000 0.500 68 P HA 0.298 nan 4.420 nan 0.000 0.271 68 P C -0.448 176.947 177.300 0.158 0.000 1.220 68 P CA -0.313 62.795 63.100 0.014 0.000 0.768 68 P CB 0.660 32.363 31.700 0.006 0.000 0.848 69 R N 2.227 122.958 120.500 0.385 0.000 2.902 69 R HA 0.366 4.705 4.340 -0.002 0.000 0.258 69 R C 1.542 177.939 176.300 0.162 0.000 1.071 69 R CA -0.576 55.641 56.100 0.195 0.000 1.024 69 R CB 0.369 30.712 30.300 0.071 0.000 1.184 69 R HN 0.383 nan 8.270 nan 0.000 0.492 70 N N -0.487 118.265 118.700 0.087 0.000 2.148 70 N HA 0.075 4.814 4.740 -0.002 0.000 0.186 70 N C -0.240 175.318 175.510 0.079 0.000 1.031 70 N CA 0.707 53.805 53.050 0.080 0.000 0.848 70 N CB 0.151 38.668 38.487 0.051 0.000 1.005 70 N HN 0.151 nan 8.380 nan 0.000 0.427 71 L N 0.693 121.940 121.223 0.040 0.000 2.334 71 L HA 0.317 4.656 4.340 -0.002 0.000 0.270 71 L C 0.960 177.820 176.870 -0.017 0.000 1.018 71 L CA -0.566 54.290 54.840 0.028 0.000 0.811 71 L CB 1.627 43.696 42.059 0.017 0.000 1.271 71 L HN 0.064 nan 8.230 nan 0.000 0.443 72 L N 0.179 121.410 121.223 0.013 0.000 2.217 72 L HA -0.092 4.247 4.340 -0.002 0.000 0.211 72 L C 1.999 178.845 176.870 -0.040 0.000 1.107 72 L CA 0.820 55.650 54.840 -0.016 0.000 0.783 72 L CB -0.189 41.911 42.059 0.068 0.000 0.919 72 L HN 0.742 nan 8.230 nan 0.000 0.442 73 E N 0.182 120.375 120.200 -0.013 0.000 2.038 73 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 73 E C 2.136 178.712 176.600 -0.040 0.000 1.000 73 E CA 2.092 58.485 56.400 -0.012 0.000 0.803 73 E CB -0.426 29.276 29.700 0.003 0.000 0.750 73 E HN 0.326 nan 8.360 nan 0.000 0.448 74 T N 0.387 114.909 114.554 -0.054 0.000 2.622 74 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 74 T C 2.041 176.671 174.700 -0.117 0.000 1.047 74 T CA 1.658 63.716 62.100 -0.070 0.000 1.159 74 T CB -0.575 68.255 68.868 -0.063 0.000 0.863 74 T HN -0.035 nan 8.240 nan 0.000 0.422 75 V N 2.000 121.791 119.914 -0.206 0.000 2.282 75 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 75 V C 2.942 178.932 176.094 -0.174 0.000 1.057 75 V CA 1.851 63.976 62.300 -0.292 0.000 1.032 75 V CB -1.373 30.110 31.823 -0.565 0.000 0.645 75 V HN 0.578 nan 8.190 nan 0.000 0.447 76 A N -0.367 122.381 122.820 -0.119 0.000 1.933 76 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 76 A C 2.187 179.747 177.584 -0.040 0.000 1.175 76 A CA 2.078 54.081 52.037 -0.056 0.000 0.628 76 A CB -0.502 18.487 19.000 -0.018 0.000 0.814 76 A HN 0.563 nan 8.150 nan 0.000 0.444 77 E N 0.209 120.382 120.200 -0.046 0.000 2.047 77 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 77 E C 1.863 178.438 176.600 -0.042 0.000 0.987 77 E CA 1.216 57.595 56.400 -0.035 0.000 0.799 77 E CB -0.398 29.282 29.700 -0.034 0.000 0.752 77 E HN 0.607 nan 8.360 nan 0.000 0.449 78 L N 0.018 121.205 121.223 -0.060 0.000 2.012 78 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 78 L C 2.504 179.344 176.870 -0.051 0.000 1.073 78 L CA 1.225 56.029 54.840 -0.061 0.000 0.748 78 L CB -0.514 41.496 42.059 -0.082 0.000 0.891 78 L HN 0.202 nan 8.230 nan 0.000 0.431 79 I N -0.144 120.393 120.570 -0.054 0.000 2.142 79 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 79 I C 2.839 178.956 176.117 -0.000 0.000 1.078 79 I CA 1.299 62.580 61.300 -0.031 0.000 1.343 79 I CB -0.507 37.478 38.000 -0.026 0.000 1.046 79 I HN 0.213 nan 8.210 nan 0.000 0.405 80 A N 0.176 122.995 122.820 -0.001 0.000 1.858 80 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 80 A C 2.495 180.076 177.584 -0.004 0.000 1.190 80 A CA 2.316 54.356 52.037 0.006 0.000 0.617 80 A CB -0.880 18.115 19.000 -0.008 0.000 0.827 80 A HN 0.395 nan 8.150 nan 0.000 0.443 81 S N -0.324 115.364 115.700 -0.020 0.000 2.359 81 S HA -0.173 4.296 4.470 -0.002 0.000 0.224 81 S C 2.039 176.629 174.600 -0.017 0.000 1.035 81 S CA 1.844 60.029 58.200 -0.025 0.000 1.018 81 S CB -0.281 62.901 63.200 -0.031 0.000 0.876 81 S HN 0.567 nan 8.310 nan 0.000 0.448 82 K N 1.240 121.630 120.400 -0.017 0.000 2.057 82 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 82 K C 2.157 178.757 176.600 0.000 0.000 1.049 82 K CA 1.748 58.023 56.287 -0.021 0.000 0.931 82 K CB -0.871 31.612 32.500 -0.028 0.000 0.714 82 K HN 0.301 nan 8.250 nan 0.000 0.440 83 T N 1.117 115.701 114.554 0.050 0.000 2.674 83 T HA -0.104 4.245 4.350 -0.002 0.000 0.265 83 T C 1.734 176.528 174.700 0.157 0.000 1.039 83 T CA 1.588 63.775 62.100 0.146 0.000 1.150 83 T CB -0.245 68.719 68.868 0.160 0.000 0.864 83 T HN 0.111 nan 8.240 nan 0.000 0.427 84 L N 0.806 122.081 121.223 0.085 0.000 2.046 84 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 84 L C 2.944 179.843 176.870 0.048 0.000 1.077 84 L CA 1.184 56.061 54.840 0.062 0.000 0.747 84 L CB -0.519 41.532 42.059 -0.012 0.000 0.896 84 L HN 0.217 nan 8.230 nan 0.000 0.432 85 E N 0.975 121.184 120.200 0.016 0.000 2.110 85 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 85 E C 2.085 178.701 176.600 0.026 0.000 0.988 85 E CA 1.371 57.791 56.400 0.034 0.000 0.804 85 E CB 0.120 29.816 29.700 -0.006 0.000 0.745 85 E HN 0.385 nan 8.360 nan 0.000 0.458 86 K N -1.034 119.286 120.400 -0.134 0.000 2.243 86 K HA -0.031 4.288 4.320 -0.002 0.000 0.201 86 K C -0.252 175.943 176.600 -0.676 0.000 1.051 86 K CA 0.376 56.385 56.287 -0.464 0.000 0.970 86 K CB 0.213 32.280 32.500 -0.721 0.000 0.755 86 K HN -0.082 nan 8.250 nan 0.000 0.465 87 F N 0.582 120.608 119.950 0.127 0.000 2.691 87 F HA 0.239 4.765 4.527 -0.001 0.000 0.371 87 F C 0.227 176.142 175.800 0.192 0.000 1.159 87 F CA -0.964 57.110 58.000 0.122 0.000 1.174 87 F CB 0.981 40.027 39.000 0.077 0.000 1.419 87 F HN -0.036 nan 8.300 nan 0.000 0.514 88 H N 0.863 120.009 119.070 0.128 0.000 2.426 88 H HA -0.165 4.390 4.556 -0.002 0.000 0.298 88 H C 2.108 177.494 175.328 0.096 0.000 1.107 88 H CA 1.900 57.998 56.048 0.084 0.000 1.298 88 H CB 0.190 29.979 29.762 0.046 0.000 1.377 88 H HN 0.536 nan 8.280 nan 0.000 0.519 89 Q N 0.472 120.416 119.800 0.240 0.000 2.364 89 Q HA -0.092 4.247 4.340 -0.002 0.000 0.209 89 Q C 0.446 176.526 176.000 0.134 0.000 0.977 89 Q CA 0.612 56.507 55.803 0.154 0.000 0.885 89 Q CB -0.210 28.601 28.738 0.123 0.000 0.941 89 Q HN 0.353 nan 8.270 nan 0.000 0.464 90 I N 3.451 124.117 120.570 0.161 0.000 2.587 90 I HA -0.039 4.130 4.170 -0.002 0.000 0.284 90 I C 0.657 176.840 176.117 0.109 0.000 1.134 90 I CA 0.136 61.522 61.300 0.144 0.000 1.410 90 I CB 0.382 38.483 38.000 0.168 0.000 1.392 90 I HN 0.088 nan 8.210 nan 0.000 0.545 91 N N 4.341 123.118 118.700 0.129 0.000 2.333 91 N HA 0.157 4.896 4.740 -0.002 0.000 0.178 91 N C 0.342 175.861 175.510 0.015 0.000 1.018 91 N CA 0.532 53.629 53.050 0.078 0.000 0.882 91 N CB 0.285 38.838 38.487 0.109 0.000 0.984 91 N HN 0.778 nan 8.380 nan 0.000 0.434 92 A N -1.045 121.823 122.820 0.080 0.000 2.601 92 A HA 0.657 4.976 4.320 -0.002 0.000 0.291 92 A C -1.791 175.880 177.584 0.145 0.000 1.075 92 A CA -0.544 51.431 52.037 -0.104 0.000 0.671 92 A CB 1.152 19.905 19.000 -0.412 0.000 1.277 92 A HN -0.091 nan 8.150 nan 0.000 0.417 93 V N 0.737 120.634 119.914 -0.028 0.000 2.888 93 V HA 0.804 4.923 4.120 -0.002 0.000 0.309 93 V C -0.724 175.489 176.094 0.199 0.000 1.114 93 V CA -0.650 61.765 62.300 0.192 0.000 0.940 93 V CB 1.893 33.775 31.823 0.099 0.000 1.021 93 V HN 1.044 nan 8.190 nan 0.000 0.426 94 R N 4.615 125.366 120.500 0.418 0.000 2.393 94 R HA 0.777 5.116 4.340 -0.002 0.000 0.315 94 R C -2.014 174.423 176.300 0.228 0.000 0.952 94 R CA -0.398 55.951 56.100 0.415 0.000 0.842 94 R CB 1.899 32.582 30.300 0.638 0.000 1.163 94 R HN 0.576 nan 8.270 nan 0.000 0.450 95 V N 5.124 125.137 119.914 0.164 0.000 2.409 95 V HA 0.374 4.493 4.120 -0.002 0.000 0.291 95 V C -0.510 175.640 176.094 0.093 0.000 1.020 95 V CA -0.821 61.543 62.300 0.106 0.000 0.848 95 V CB 1.699 33.563 31.823 0.069 0.000 0.990 95 V HN 0.707 nan 8.190 nan 0.000 0.430 96 K N 4.851 125.295 120.400 0.073 0.000 2.367 96 K HA 0.640 4.959 4.320 -0.002 0.000 0.263 96 K C -1.267 175.345 176.600 0.021 0.000 1.000 96 K CA -0.680 55.638 56.287 0.051 0.000 0.891 96 K CB 2.101 34.624 32.500 0.037 0.000 1.117 96 K HN 0.434 nan 8.250 nan 0.000 0.443 97 L N 1.783 123.025 121.223 0.032 0.000 2.341 97 L HA 0.500 4.839 4.340 -0.002 0.000 0.278 97 L C -1.089 175.813 176.870 0.054 0.000 1.005 97 L CA 0.138 55.004 54.840 0.044 0.000 0.818 97 L CB 1.901 43.983 42.059 0.039 0.000 1.259 97 L HN 0.547 nan 8.230 nan 0.000 0.418 98 S N 3.110 118.833 115.700 0.040 0.000 2.607 98 S HA 0.608 5.077 4.470 -0.002 0.000 0.273 98 S C -1.363 173.265 174.600 0.048 0.000 1.148 98 S CA -1.045 57.176 58.200 0.035 0.000 0.833 98 S CB 1.921 64.993 63.200 -0.213 0.000 1.130 98 S HN 0.458 nan 8.310 nan 0.000 0.470 99 K N 1.394 121.824 120.400 0.050 0.000 2.367 99 K HA 0.362 4.681 4.320 -0.002 0.000 0.263 99 K C -2.305 174.289 176.600 -0.009 0.000 1.000 99 K CA -2.117 54.113 56.287 -0.094 0.000 0.891 99 K CB 1.537 33.968 32.500 -0.114 0.000 1.117 99 K HN 0.205 nan 8.250 nan 0.000 0.443 100 P HA -0.074 nan 4.420 nan 0.000 0.222 100 P C -0.589 176.703 177.300 -0.013 0.000 1.153 100 P CA 0.821 63.938 63.100 0.029 0.000 0.798 100 P CB 0.349 32.045 31.700 -0.008 0.000 0.796 101 N N -0.063 118.590 118.700 -0.079 0.000 2.626 101 N HA 0.196 4.935 4.740 -0.002 0.000 0.242 101 N C -1.133 174.328 175.510 -0.083 0.000 1.005 101 N CA -0.334 52.672 53.050 -0.073 0.000 0.905 101 N CB 1.779 40.213 38.487 -0.089 0.000 1.128 101 N HN -0.191 nan 8.380 nan 0.000 0.512 102 V N 1.309 121.197 119.914 -0.044 0.000 2.383 102 V HA 0.381 4.500 4.120 -0.002 0.000 0.275 102 V C 0.856 176.936 176.094 -0.024 0.000 1.036 102 V CA -1.075 61.205 62.300 -0.034 0.000 0.889 102 V CB 0.966 32.783 31.823 -0.009 0.000 0.985 102 V HN 0.683 nan 8.190 nan 0.000 0.459 103 A N 5.223 128.029 122.820 -0.023 0.000 2.584 103 A HA 0.332 4.651 4.320 -0.002 0.000 0.239 103 A C 1.222 178.805 177.584 -0.002 0.000 1.043 103 A CA 0.563 52.593 52.037 -0.010 0.000 0.756 103 A CB -0.450 18.549 19.000 -0.001 0.000 0.963 103 A HN 1.255 nan 8.150 nan 0.000 0.511 104 L N 0.205 121.428 121.223 -0.001 0.000 4.808 104 L HA -0.234 4.105 4.340 -0.002 0.000 0.396 104 L C 0.466 177.336 176.870 -0.001 0.000 0.811 104 L CA 0.557 55.398 54.840 0.001 0.000 2.140 104 L CB -1.665 40.397 42.059 0.005 0.000 1.363 104 L HN 0.736 nan 8.230 nan 0.000 0.611 105 I N 1.948 122.516 120.570 -0.004 0.000 2.517 105 I HA -0.033 4.136 4.170 -0.002 0.000 0.285 105 I C 1.477 177.590 176.117 -0.007 0.000 1.106 105 I CA 0.073 61.370 61.300 -0.005 0.000 1.402 105 I CB 0.810 38.805 38.000 -0.008 0.000 1.399 105 I HN 0.114 nan 8.210 nan 0.000 0.535 106 K N 3.855 124.251 120.400 -0.006 0.000 2.243 106 K HA 0.050 4.369 4.320 -0.002 0.000 0.201 106 K C 0.916 177.511 176.600 -0.007 0.000 1.051 106 K CA 0.405 56.689 56.287 -0.006 0.000 0.970 106 K CB -0.252 32.246 32.500 -0.004 0.000 0.755 106 K HN 0.673 nan 8.250 nan 0.000 0.465 107 S N 0.388 116.082 115.700 -0.009 0.000 2.681 107 S HA 0.292 4.761 4.470 -0.002 0.000 0.270 107 S C 0.295 174.886 174.600 -0.014 0.000 1.209 107 S CA -0.683 57.510 58.200 -0.012 0.000 0.988 107 S CB 1.014 64.206 63.200 -0.013 0.000 1.006 107 S HN 0.011 nan 8.310 nan 0.000 0.558 108 T N 1.747 116.292 114.554 -0.015 0.000 2.897 108 T HA 0.599 4.948 4.350 -0.002 0.000 0.294 108 T C 0.130 174.814 174.700 -0.026 0.000 1.004 108 T CA -0.311 61.779 62.100 -0.017 0.000 1.106 108 T CB -0.310 68.549 68.868 -0.014 0.000 0.949 108 T HN 0.698 nan 8.240 nan 0.000 0.520 109 I N -1.018 119.535 120.570 -0.028 0.000 3.181 109 I HA 0.556 4.725 4.170 -0.002 0.000 0.311 109 I C -0.460 175.632 176.117 -0.042 0.000 1.287 109 I CA -0.996 60.273 61.300 -0.051 0.000 0.958 109 I CB 2.044 40.009 38.000 -0.057 0.000 1.294 109 I HN 0.265 nan 8.210 nan 0.000 0.467 110 D N 0.415 120.760 120.400 -0.090 0.000 2.214 110 D HA 0.162 4.801 4.640 -0.002 0.000 0.217 110 D C -0.649 175.701 176.300 0.084 0.000 0.973 110 D CA 2.373 56.358 54.000 -0.025 0.000 0.880 110 D CB 0.135 40.867 40.800 -0.113 0.000 1.031 110 D HN 0.649 nan 8.370 nan 0.000 0.468 111 Y N -2.495 117.798 120.300 -0.013 0.000 2.765 111 Y HA 0.446 4.990 4.550 -0.011 0.000 0.350 111 Y C -2.158 173.739 175.900 -0.005 0.000 1.196 111 Y CA -1.338 56.752 58.100 -0.015 0.000 1.119 111 Y CB 0.498 38.950 38.460 -0.013 0.000 1.368 111 Y HN -0.264 nan 8.280 nan 0.000 0.463 112 L N 1.895 123.247 121.223 0.216 0.000 2.365 112 L HA 0.985 5.324 4.340 -0.002 0.000 0.273 112 L C 0.142 177.164 176.870 0.254 0.000 1.000 112 L CA -0.508 54.423 54.840 0.152 0.000 0.819 112 L CB 1.858 43.959 42.059 0.070 0.000 1.284 112 L HN 1.171 nan 8.230 nan 0.000 0.418 113 G N 1.275 110.213 108.800 0.230 0.000 2.490 113 G HA2 0.541 4.500 3.960 -0.002 0.000 0.308 113 G HA3 0.541 4.500 3.960 -0.002 0.000 0.308 113 G C -1.478 173.507 174.900 0.141 0.000 1.286 113 G CA -0.149 45.063 45.100 0.186 0.000 0.825 113 G HN 0.537 nan 8.290 nan 0.000 0.479 114 V N -2.360 117.621 119.914 0.112 0.000 3.019 114 V HA 0.908 5.027 4.120 -0.002 0.000 0.317 114 V C -1.417 174.733 176.094 0.094 0.000 1.094 114 V CA -0.795 61.559 62.300 0.090 0.000 1.000 114 V CB 2.178 34.039 31.823 0.065 0.000 1.060 114 V HN 0.823 nan 8.190 nan 0.000 0.443 115 D N 1.962 122.418 120.400 0.092 0.000 2.365 115 D HA 0.428 5.067 4.640 -0.002 0.000 0.235 115 D C -0.755 175.612 176.300 0.112 0.000 1.368 115 D CA -0.258 53.805 54.000 0.106 0.000 1.001 115 D CB 1.217 42.085 40.800 0.113 0.000 1.364 115 D HN 0.973 nan 8.370 nan 0.000 0.577 116 I N -0.458 120.185 120.570 0.122 0.000 2.648 116 I HA 0.762 4.931 4.170 -0.002 0.000 0.304 116 I C -1.264 174.985 176.117 0.220 0.000 1.009 116 I CA -1.080 60.302 61.300 0.137 0.000 1.114 116 I CB 2.126 40.176 38.000 0.083 0.000 1.293 116 I HN 0.152 nan 8.210 nan 0.000 0.449 117 F N 4.644 124.613 119.950 0.032 0.000 2.493 117 F HA 0.642 5.167 4.527 -0.003 0.000 0.329 117 F C -0.797 175.004 175.800 0.002 0.000 1.126 117 F CA -0.488 57.525 58.000 0.022 0.000 0.937 117 F CB 1.180 40.165 39.000 -0.024 0.000 1.146 117 F HN 0.450 nan 8.300 nan 0.000 0.442 118 R N 5.166 125.353 120.500 -0.521 0.000 2.621 118 R HA 0.470 4.809 4.340 -0.002 0.000 0.292 118 R C -1.048 174.907 176.300 -0.574 0.000 0.969 118 R CA -0.797 55.060 56.100 -0.405 0.000 0.887 118 R CB 2.372 32.565 30.300 -0.179 0.000 1.180 118 R HN 0.801 nan 8.270 nan 0.000 0.450 119 Q N 1.305 120.867 119.800 -0.396 0.000 2.633 119 Q HA 0.573 4.912 4.340 -0.002 0.000 0.292 119 Q C -0.212 175.687 176.000 -0.169 0.000 1.089 119 Q CA -1.013 54.607 55.803 -0.305 0.000 0.811 119 Q CB 2.241 30.830 28.738 -0.250 0.000 1.472 119 Q HN 0.331 nan 8.270 nan 0.000 0.464 120 R N 0.000 120.423 120.500 -0.128 0.000 2.786 120 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 120 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 120 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535