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 1oar_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNGGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcARMW DATA SEQUENCE YYGTYYFDYW GQGTTLTVSS AA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 2 V N 3.399 123.185 119.914 -0.214 0.000 2.521 2 V HA 0.190 4.310 4.120 0.000 0.000 0.286 2 V C -0.122 175.807 176.094 -0.274 0.000 1.034 2 V CA 0.845 62.926 62.300 -0.364 0.000 1.045 2 V CB 1.072 32.244 31.823 -1.085 0.000 0.974 2 V HN 0.171 nan 8.190 nan 0.000 0.480 3 Q N 5.184 124.937 119.800 -0.077 0.000 2.345 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.275 3 Q C -1.470 174.562 176.000 0.053 0.000 1.063 3 Q CA -0.745 55.058 55.803 0.000 0.000 0.819 3 Q CB 2.977 31.723 28.738 0.014 0.000 1.356 3 Q HN 0.578 nan 8.270 nan 0.000 0.418 4 L N 2.271 123.539 121.223 0.076 0.000 2.388 4 L HA 0.363 4.703 4.340 0.000 0.000 0.267 4 L C -0.669 176.236 176.870 0.058 0.000 0.995 4 L CA -0.656 54.227 54.840 0.072 0.000 0.864 4 L CB 1.466 43.575 42.059 0.085 0.000 1.216 4 L HN 0.397 nan 8.230 nan 0.000 0.430 5 Q N 3.568 123.387 119.800 0.032 0.000 2.331 5 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 5 Q C -0.704 175.315 176.000 0.032 0.000 0.957 5 Q CA -0.150 55.674 55.803 0.034 0.000 0.923 5 Q CB 2.305 31.056 28.738 0.021 0.000 1.212 5 Q HN 0.560 nan 8.270 nan 0.000 0.443 6 Q N 0.639 120.471 119.800 0.053 0.000 2.205 6 Q HA 0.385 4.726 4.340 0.000 0.000 0.249 6 Q C 0.114 176.160 176.000 0.077 0.000 0.948 6 Q CA -0.554 55.295 55.803 0.077 0.000 0.895 6 Q CB 1.324 30.116 28.738 0.091 0.000 1.249 6 Q HN 0.653 nan 8.270 nan 0.000 0.458 7 S N -0.007 115.750 115.700 0.096 0.000 2.596 7 S HA 0.324 4.794 4.470 0.000 0.000 0.260 7 S C 0.544 175.186 174.600 0.069 0.000 1.336 7 S CA -0.589 57.659 58.200 0.079 0.000 0.993 7 S CB 0.385 63.639 63.200 0.091 0.000 0.923 7 S HN 0.713 nan 8.310 nan 0.000 0.567 8 G N -0.305 108.528 108.800 0.055 0.000 2.634 8 G HA2 0.496 4.456 3.960 0.000 0.000 0.255 8 G HA3 0.496 4.456 3.960 0.000 0.000 0.255 8 G C 0.276 175.205 174.900 0.048 0.000 1.205 8 G CA -0.518 44.610 45.100 0.047 0.000 0.884 8 G HN 1.230 nan 8.290 nan 0.000 0.549 9 A N -0.002 122.843 122.820 0.042 0.000 2.586 9 A HA 0.367 4.687 4.320 0.000 0.000 0.231 9 A C 0.436 178.045 177.584 0.041 0.000 1.055 9 A CA 0.545 52.608 52.037 0.042 0.000 0.756 9 A CB 0.116 19.137 19.000 0.035 0.000 0.988 9 A HN 0.575 nan 8.150 nan 0.000 0.509 10 E N 0.635 120.863 120.200 0.045 0.000 2.288 10 E HA 0.498 4.848 4.350 0.000 0.000 0.268 10 E C -1.391 175.230 176.600 0.036 0.000 0.885 10 E CA -0.603 55.819 56.400 0.036 0.000 0.767 10 E CB 2.226 31.945 29.700 0.032 0.000 1.220 10 E HN 0.558 nan 8.360 nan 0.000 0.427 11 L N 3.022 124.261 121.223 0.026 0.000 2.372 11 L HA 0.447 4.787 4.340 0.000 0.000 0.273 11 L C -0.921 175.959 176.870 0.016 0.000 0.989 11 L CA -0.823 54.031 54.840 0.023 0.000 0.841 11 L CB 1.392 43.463 42.059 0.020 0.000 1.225 11 L HN 0.394 nan 8.230 nan 0.000 0.414 12 V N 1.586 121.510 119.914 0.017 0.000 2.962 12 V HA 0.572 4.692 4.120 0.000 0.000 0.313 12 V C -0.615 175.485 176.094 0.009 0.000 1.099 12 V CA -1.079 61.226 62.300 0.008 0.000 0.971 12 V CB 2.185 34.009 31.823 0.001 0.000 1.028 12 V HN 0.667 nan 8.190 nan 0.000 0.430 13 K N 2.781 123.183 120.400 0.003 0.000 2.185 13 K HA 0.487 4.807 4.320 0.000 0.000 0.271 13 K C -2.611 173.990 176.600 0.002 0.000 1.013 13 K CA -1.573 54.716 56.287 0.003 0.000 0.943 13 K CB 0.725 33.225 32.500 -0.000 0.000 0.998 13 K HN 0.542 nan 8.250 nan 0.000 0.468 14 P HA -0.077 nan 4.420 nan 0.000 0.265 14 P C 0.616 177.914 177.300 -0.003 0.000 1.193 14 P CA 0.837 63.940 63.100 0.004 0.000 0.765 14 P CB 0.545 32.248 31.700 0.005 0.000 0.823 15 G N 1.080 109.876 108.800 -0.006 0.000 2.253 15 G HA2 -0.207 3.753 3.960 0.000 0.000 0.251 15 G HA3 -0.207 3.753 3.960 0.000 0.000 0.251 15 G C 0.554 175.443 174.900 -0.018 0.000 0.998 15 G CA 0.176 45.268 45.100 -0.013 0.000 0.621 15 G HN 0.853 nan 8.290 nan 0.000 0.524 16 A N -0.253 122.557 122.820 -0.017 0.000 2.250 16 A HA 0.855 5.175 4.320 0.000 0.000 0.283 16 A C 0.713 178.278 177.584 -0.032 0.000 1.206 16 A CA 1.017 53.040 52.037 -0.023 0.000 0.840 16 A CB 0.676 19.664 19.000 -0.019 0.000 1.220 16 A HN 1.080 nan 8.150 nan 0.000 0.505 17 S N -2.470 113.206 115.700 -0.040 0.000 2.638 17 S HA 0.681 5.151 4.470 0.000 0.000 0.302 17 S C -1.191 173.373 174.600 -0.060 0.000 1.096 17 S CA -0.406 57.760 58.200 -0.056 0.000 0.953 17 S CB 1.689 64.852 63.200 -0.063 0.000 1.107 17 S HN 1.194 nan 8.310 nan 0.000 0.503 18 V N 1.907 121.772 119.914 -0.083 0.000 3.012 18 V HA 0.617 4.737 4.120 0.000 0.000 0.307 18 V C -1.607 174.418 176.094 -0.116 0.000 1.166 18 V CA -0.664 61.586 62.300 -0.084 0.000 0.974 18 V CB 2.164 33.941 31.823 -0.076 0.000 1.040 18 V HN 0.794 nan 8.190 nan 0.000 0.428 19 K N 5.922 126.268 120.400 -0.090 0.000 2.450 19 K HA 0.616 4.936 4.320 0.000 0.000 0.257 19 K C -1.493 175.089 176.600 -0.030 0.000 0.953 19 K CA -0.581 55.652 56.287 -0.089 0.000 0.844 19 K CB 1.314 33.763 32.500 -0.085 0.000 1.103 19 K HN 0.684 nan 8.250 nan 0.000 0.429 20 L N 2.571 123.747 121.223 -0.079 0.000 2.343 20 L HA 0.442 4.782 4.340 0.000 0.000 0.275 20 L C 0.279 177.239 176.870 0.149 0.000 1.056 20 L CA -0.774 54.073 54.840 0.012 0.000 0.804 20 L CB 1.751 43.780 42.059 -0.050 0.000 1.203 20 L HN 0.687 nan 8.230 nan 0.000 0.440 21 S N 0.004 115.838 115.700 0.223 0.000 2.607 21 S HA 0.598 5.068 4.470 0.000 0.000 0.303 21 S C -0.777 173.941 174.600 0.197 0.000 1.086 21 S CA -0.819 57.465 58.200 0.141 0.000 0.995 21 S CB 1.988 65.225 63.200 0.061 0.000 1.084 21 S HN 0.721 nan 8.310 nan 0.000 0.507 22 c N 2.473 121.107 118.600 0.058 0.000 2.949 22 c HA 0.549 5.119 4.570 0.000 0.000 0.306 22 c C -0.430 173.616 174.090 -0.073 0.000 1.045 22 c CA -0.582 55.756 56.329 0.016 0.000 1.414 22 c CB -0.690 41.782 42.510 -0.062 0.000 1.854 22 c HN 1.067 nan 8.230 nan 0.000 0.487 23 K N 4.026 124.379 120.400 -0.078 0.000 2.316 23 K HA 0.615 4.935 4.320 0.000 0.000 0.289 23 K C 0.253 176.799 176.600 -0.090 0.000 1.070 23 K CA 0.114 56.325 56.287 -0.126 0.000 0.928 23 K CB 0.740 33.182 32.500 -0.096 0.000 1.039 23 K HN 0.835 nan 8.250 nan 0.000 0.480 24 A N 3.156 125.882 122.820 -0.156 0.000 2.306 24 A HA 0.572 4.892 4.320 0.000 0.000 0.314 24 A C -0.731 176.746 177.584 -0.178 0.000 1.164 24 A CA -0.435 51.564 52.037 -0.065 0.000 0.822 24 A CB 0.854 19.886 19.000 0.053 0.000 1.130 24 A HN 0.808 nan 8.150 nan 0.000 0.496 25 S N 0.034 115.683 115.700 -0.085 0.000 2.565 25 S HA 0.671 5.141 4.470 0.000 0.000 0.269 25 S C 0.227 174.824 174.600 -0.005 0.000 1.153 25 S CA 0.209 58.346 58.200 -0.106 0.000 0.835 25 S CB 1.016 64.174 63.200 -0.070 0.000 1.122 25 S HN 2.634 nan 8.310 nan 0.000 0.462 26 G N 0.378 109.168 108.800 -0.017 0.000 2.132 26 G HA2 -0.033 3.927 3.960 0.000 0.000 0.234 26 G HA3 -0.033 3.927 3.960 0.000 0.000 0.234 26 G C -0.315 174.681 174.900 0.161 0.000 0.989 26 G CA 0.972 46.100 45.100 0.048 0.000 0.676 26 G HN 2.260 nan 8.290 nan 0.000 0.522 27 Y N -3.195 117.103 120.300 -0.003 0.000 2.779 27 Y HA 0.654 5.205 4.550 0.000 0.000 0.340 27 Y C -0.190 175.793 175.900 0.137 0.000 1.252 27 Y CA -0.839 57.293 58.100 0.052 0.000 1.072 27 Y CB 0.235 38.683 38.460 -0.020 0.000 1.343 27 Y HN 0.188 nan 8.280 nan 0.000 0.450 28 T N 3.907 118.644 114.554 0.305 0.000 2.776 28 T HA 0.093 4.443 4.350 0.000 0.000 0.292 28 T C 0.618 175.470 174.700 0.254 0.000 0.921 28 T CA -0.075 62.152 62.100 0.212 0.000 1.038 28 T CB -0.273 68.746 68.868 0.253 0.000 0.910 28 T HN 0.601 nan 8.240 nan 0.000 0.536 29 F N 4.191 124.016 119.950 -0.208 0.000 2.063 29 F HA -0.268 4.259 4.527 0.000 0.000 0.298 29 F C 2.636 178.554 175.800 0.198 0.000 1.105 29 F CA 2.489 60.409 58.000 -0.135 0.000 1.215 29 F CB -0.950 37.965 39.000 -0.142 0.000 0.972 29 F HN 0.601 nan 8.300 nan 0.000 0.483 30 T N -3.135 111.480 114.554 0.101 0.000 3.098 30 T HA -0.063 4.287 4.350 0.000 0.000 0.266 30 T C 1.867 176.628 174.700 0.101 0.000 1.145 30 T CA 1.124 63.234 62.100 0.016 0.000 1.092 30 T CB -0.599 68.312 68.868 0.071 0.000 0.908 30 T HN 0.235 nan 8.240 nan 0.000 0.526 31 S N 0.057 115.885 115.700 0.213 0.000 2.558 31 S HA 0.266 4.736 4.470 0.000 0.000 0.217 31 S C -0.547 173.977 174.600 -0.127 0.000 0.975 31 S CA -0.223 58.019 58.200 0.071 0.000 0.912 31 S CB -0.160 63.092 63.200 0.087 0.000 0.776 31 S HN 0.665 nan 8.310 nan 0.000 0.526 32 Y N -0.735 119.669 120.300 0.173 0.000 2.477 32 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 32 Y C -0.426 175.627 175.900 0.255 0.000 0.981 32 Y CA -1.845 56.361 58.100 0.178 0.000 1.033 32 Y CB 0.533 39.092 38.460 0.165 0.000 1.245 32 Y HN 0.070 nan 8.280 nan 0.000 0.455 33 W N 2.879 124.313 121.300 0.223 0.000 2.112 33 W HA 0.367 5.027 4.660 0.000 0.000 0.349 33 W C -0.126 176.445 176.519 0.088 0.000 1.289 33 W CA -1.121 56.225 57.345 0.002 0.000 1.256 33 W CB 0.383 29.778 29.460 -0.109 0.000 1.148 33 W HN 0.355 nan 8.180 nan 0.000 0.590 34 M N 1.868 121.583 119.600 0.191 0.000 2.197 34 M HA 0.272 4.752 4.480 0.000 0.000 0.301 34 M C -1.281 175.028 176.300 0.016 0.000 0.987 34 M CA -0.304 55.069 55.300 0.122 0.000 0.921 34 M CB 0.948 33.593 32.600 0.075 0.000 1.569 34 M HN 0.352 nan 8.290 nan 0.000 0.431 35 H N 2.155 121.217 119.070 -0.014 0.000 2.544 35 H HA 0.670 5.226 4.556 0.000 0.000 0.342 35 H C -1.622 173.556 175.328 -0.249 0.000 1.185 35 H CA 0.293 56.365 56.048 0.039 0.000 1.264 35 H CB 1.100 31.084 29.762 0.370 0.000 1.607 35 H HN 0.694 nan 8.280 nan 0.000 0.550 36 W N 0.907 122.193 121.300 -0.023 0.000 2.739 36 W HA 0.592 5.252 4.660 0.000 0.000 0.331 36 W C -1.219 175.257 176.519 -0.071 0.000 1.049 36 W CA -0.513 56.797 57.345 -0.058 0.000 1.234 36 W CB 1.504 30.900 29.460 -0.107 0.000 1.404 36 W HN 0.219 nan 8.180 nan 0.000 0.477 37 V N 3.060 123.122 119.914 0.246 0.000 2.789 37 V HA 0.465 4.585 4.120 0.000 0.000 0.311 37 V C -0.557 175.710 176.094 0.289 0.000 1.073 37 V CA -1.583 60.858 62.300 0.235 0.000 0.921 37 V CB 1.998 33.966 31.823 0.243 0.000 1.009 37 V HN 0.398 nan 8.190 nan 0.000 0.426 38 K N 3.385 123.872 120.400 0.145 0.000 2.274 38 K HA 0.560 4.880 4.320 0.000 0.000 0.262 38 K C -0.876 175.746 176.600 0.037 0.000 0.961 38 K CA -0.507 55.762 56.287 -0.031 0.000 0.833 38 K CB 1.580 34.036 32.500 -0.073 0.000 1.102 38 K HN 0.789 nan 8.250 nan 0.000 0.436 39 Q N 4.750 124.541 119.800 -0.014 0.000 2.325 39 Q HA 0.326 4.667 4.340 0.000 0.000 0.270 39 Q C -1.264 174.724 176.000 -0.019 0.000 1.020 39 Q CA -0.755 55.088 55.803 0.066 0.000 0.785 39 Q CB 1.390 30.269 28.738 0.235 0.000 1.259 39 Q HN 0.574 nan 8.270 nan 0.000 0.452 40 R N 3.635 124.142 120.500 0.012 0.000 2.740 40 R HA 0.502 4.842 4.340 0.000 0.000 0.282 40 R C -2.580 173.734 176.300 0.025 0.000 0.969 40 R CA -2.146 53.958 56.100 0.008 0.000 0.918 40 R CB 1.730 32.043 30.300 0.022 0.000 1.175 40 R HN 0.508 nan 8.270 nan 0.000 0.464 41 P HA -0.028 nan 4.420 nan 0.000 0.262 41 P C 0.612 177.926 177.300 0.023 0.000 1.182 41 P CA 0.974 64.086 63.100 0.021 0.000 0.761 41 P CB 0.473 32.184 31.700 0.018 0.000 0.795 42 G N 3.260 112.073 108.800 0.021 0.000 2.189 42 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 42 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 42 G C 0.963 175.880 174.900 0.029 0.000 0.975 42 G CA 0.175 45.288 45.100 0.021 0.000 0.644 42 G HN 0.518 nan 8.290 nan 0.000 0.537 43 R N 0.228 120.750 120.500 0.037 0.000 2.586 43 R HA 0.494 4.834 4.340 0.000 0.000 0.336 43 R C 1.922 178.257 176.300 0.059 0.000 1.060 43 R CA 1.194 57.325 56.100 0.051 0.000 1.079 43 R CB -0.062 30.275 30.300 0.061 0.000 1.317 43 R HN 1.207 nan 8.270 nan 0.000 0.568 44 G N 0.839 109.665 108.800 0.043 0.000 2.651 44 G HA2 -0.349 3.612 3.960 0.000 0.000 0.315 44 G HA3 -0.349 3.612 3.960 0.000 0.000 0.315 44 G C -0.347 174.588 174.900 0.059 0.000 1.258 44 G CA 0.252 45.376 45.100 0.040 0.000 1.002 44 G HN 0.223 nan 8.290 nan 0.000 0.551 45 L N 0.249 121.520 121.223 0.079 0.000 2.381 45 L HA 0.705 5.045 4.340 0.000 0.000 0.268 45 L C -0.162 176.807 176.870 0.167 0.000 0.997 45 L CA -0.549 54.362 54.840 0.119 0.000 0.818 45 L CB 2.248 44.373 42.059 0.109 0.000 1.310 45 L HN 0.670 nan 8.230 nan 0.000 0.416 46 E N 1.172 121.488 120.200 0.193 0.000 2.224 46 E HA 0.184 4.534 4.350 0.000 0.000 0.265 46 E C -1.724 175.022 176.600 0.244 0.000 0.878 46 E CA -0.738 55.810 56.400 0.246 0.000 0.759 46 E CB 2.098 31.968 29.700 0.284 0.000 1.164 46 E HN 0.392 nan 8.360 nan 0.000 0.414 47 W N 5.588 126.959 121.300 0.118 0.000 2.304 47 W HA 0.222 4.882 4.660 0.000 0.000 0.313 47 W C -0.014 176.488 176.519 -0.029 0.000 1.323 47 W CA -0.000 57.405 57.345 0.101 0.000 1.223 47 W CB 0.403 29.968 29.460 0.175 0.000 1.237 47 W HN 0.652 nan 8.180 nan 0.000 0.535 48 I N 4.165 124.379 120.570 -0.593 0.000 2.729 48 I HA 0.366 4.536 4.170 0.000 0.000 0.256 48 I C 1.432 177.020 176.117 -0.882 0.000 1.115 48 I CA 0.971 61.812 61.300 -0.763 0.000 1.446 48 I CB -0.380 37.282 38.000 -0.563 0.000 1.176 48 I HN 0.554 nan 8.210 nan 0.000 0.446 49 G N 0.567 108.514 108.800 -1.423 0.000 2.324 49 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 49 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 49 G C -1.662 172.708 174.900 -0.884 0.000 1.297 49 G CA -0.939 43.196 45.100 -1.607 0.000 0.853 49 G HN 0.234 nan 8.290 nan 0.000 0.535 50 R N -1.280 118.817 120.500 -0.671 0.000 2.837 50 R HA 0.876 5.216 4.340 0.000 0.000 0.271 50 R C -1.147 174.807 176.300 -0.577 0.000 0.993 50 R CA -0.969 54.778 56.100 -0.589 0.000 0.931 50 R CB 2.196 31.940 30.300 -0.927 0.000 1.206 50 R HN 0.839 nan 8.270 nan 0.000 0.474 51 I N 0.741 121.052 120.570 -0.433 0.000 2.608 51 I HA 0.350 4.520 4.170 0.000 0.000 0.295 51 I C -1.267 174.615 176.117 -0.391 0.000 1.049 51 I CA -0.878 60.201 61.300 -0.370 0.000 1.063 51 I CB 2.292 40.206 38.000 -0.143 0.000 1.248 51 I HN 0.754 nan 8.210 nan 0.000 0.424 52 D N 8.461 128.620 120.400 -0.401 0.000 2.396 52 D HA 0.333 4.974 4.640 0.000 0.000 0.225 52 D C -1.977 174.254 176.300 -0.115 0.000 1.121 52 D CA -2.284 51.580 54.000 -0.227 0.000 0.853 52 D CB 1.888 42.555 40.800 -0.222 0.000 1.043 52 D HN 0.234 nan 8.370 nan 0.000 0.500 53 P HA -0.080 nan 4.420 nan 0.000 0.226 53 P C -0.081 177.172 177.300 -0.078 0.000 1.146 53 P CA 0.634 63.606 63.100 -0.213 0.000 0.773 53 P CB 0.126 31.390 31.700 -0.726 0.000 0.772 54 N N -0.152 118.532 118.700 -0.026 0.000 2.767 54 N HA 0.384 5.124 4.740 0.000 0.000 0.238 54 N C 0.975 176.495 175.510 0.017 0.000 1.083 54 N CA 0.398 53.462 53.050 0.022 0.000 0.964 54 N CB -0.615 37.908 38.487 0.060 0.000 1.252 54 N HN 0.041 nan 8.380 nan 0.000 0.512 55 G N 1.546 110.355 108.800 0.015 0.000 2.213 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 55 G C 0.787 175.680 174.900 -0.011 0.000 0.992 55 G CA -0.084 45.020 45.100 0.007 0.000 0.632 55 G HN 1.270 nan 8.290 nan 0.000 0.511 56 G N -0.125 108.660 108.800 -0.025 0.000 2.225 56 G HA2 0.201 4.161 3.960 0.000 0.000 0.267 56 G HA3 0.201 4.161 3.960 0.000 0.000 0.267 56 G C 1.260 176.112 174.900 -0.081 0.000 1.024 56 G CA 1.045 46.123 45.100 -0.037 0.000 0.784 56 G HN 2.087 nan 8.290 nan 0.000 0.507 57 G N -0.195 108.534 108.800 -0.118 0.000 2.441 57 G HA2 0.638 4.598 3.960 0.000 0.000 0.243 57 G HA3 0.638 4.598 3.960 0.000 0.000 0.243 57 G C 0.429 175.167 174.900 -0.269 0.000 1.281 57 G CA 0.943 45.948 45.100 -0.158 0.000 0.854 57 G HN 1.369 nan 8.290 nan 0.000 0.560 58 T N -0.787 113.611 114.554 -0.260 0.000 2.924 58 T HA 0.755 5.106 4.350 0.000 0.000 0.291 58 T C -0.693 173.761 174.700 -0.410 0.000 1.045 58 T CA -1.089 60.763 62.100 -0.414 0.000 1.015 58 T CB 2.636 71.253 68.868 -0.418 0.000 1.103 58 T HN 0.365 nan 8.240 nan 0.000 0.496 59 K N 1.349 121.410 120.400 -0.565 0.000 2.535 59 K HA 0.415 4.735 4.320 0.000 0.000 0.250 59 K C -1.807 174.509 176.600 -0.474 0.000 0.948 59 K CA -0.527 55.572 56.287 -0.313 0.000 0.796 59 K CB 2.392 34.792 32.500 -0.166 0.000 1.216 59 K HN 0.739 nan 8.250 nan 0.000 0.432 60 Y N 0.382 120.649 120.300 -0.056 0.000 2.562 60 Y HA 0.248 4.798 4.550 0.000 0.000 0.343 60 Y C 0.680 176.635 175.900 0.091 0.000 1.025 60 Y CA -0.944 57.073 58.100 -0.138 0.000 1.082 60 Y CB 1.374 39.792 38.460 -0.070 0.000 1.264 60 Y HN 0.499 nan 8.280 nan 0.000 0.478 61 N N 1.906 120.754 118.700 0.247 0.000 2.497 61 N HA -0.049 4.692 4.740 0.000 0.000 0.268 61 N C 0.929 176.649 175.510 0.350 0.000 1.171 61 N CA 0.389 53.724 53.050 0.475 0.000 0.948 61 N CB 0.951 39.788 38.487 0.584 0.000 1.069 61 N HN 0.928 nan 8.380 nan 0.000 0.460 62 E N 3.306 123.659 120.200 0.254 0.000 2.114 62 E HA -0.300 4.050 4.350 0.000 0.000 0.199 62 E C 1.136 177.774 176.600 0.063 0.000 1.008 62 E CA 1.396 57.874 56.400 0.130 0.000 0.810 62 E CB 0.086 29.843 29.700 0.095 0.000 0.739 62 E HN 0.686 nan 8.360 nan 0.000 0.456 63 K N -0.794 119.643 120.400 0.060 0.000 2.362 63 K HA -0.124 4.196 4.320 0.000 0.000 0.200 63 K C 0.795 177.143 176.600 -0.419 0.000 1.046 63 K CA 0.988 57.170 56.287 -0.175 0.000 0.952 63 K CB 0.032 32.394 32.500 -0.231 0.000 0.753 63 K HN 0.137 nan 8.250 nan 0.000 0.466 64 F N 0.629 120.593 119.950 0.023 0.000 2.682 64 F HA 0.178 4.705 4.527 0.000 0.000 0.308 64 F C 1.434 177.148 175.800 -0.144 0.000 1.093 64 F CA -0.360 57.627 58.000 -0.022 0.000 1.244 64 F CB 0.541 39.556 39.000 0.024 0.000 1.052 64 F HN -0.041 nan 8.300 nan 0.000 0.573 65 K N -0.539 119.819 120.400 -0.070 0.000 2.152 65 K HA -0.098 4.222 4.320 0.000 0.000 0.206 65 K C 1.361 177.777 176.600 -0.308 0.000 1.048 65 K CA 1.927 58.019 56.287 -0.326 0.000 0.933 65 K CB -0.562 31.812 32.500 -0.211 0.000 0.721 65 K HN 0.041 nan 8.250 nan 0.000 0.447 66 S N 0.125 115.719 115.700 -0.177 0.000 2.556 66 S HA 0.075 4.545 4.470 0.000 0.000 0.216 66 S C 1.371 175.901 174.600 -0.118 0.000 0.970 66 S CA 0.267 58.379 58.200 -0.146 0.000 0.912 66 S CB 0.334 63.468 63.200 -0.109 0.000 0.790 66 S HN 0.291 nan 8.310 nan 0.000 0.504 67 K N 2.381 122.727 120.400 -0.091 0.000 2.190 67 K HA 0.402 4.722 4.320 0.000 0.000 0.202 67 K C 0.397 176.970 176.600 -0.044 0.000 1.045 67 K CA 0.643 56.914 56.287 -0.027 0.000 0.976 67 K CB -0.101 32.446 32.500 0.078 0.000 0.849 67 K HN 0.158 nan 8.250 nan 0.000 0.468 68 A N 0.130 122.920 122.820 -0.049 0.000 2.337 68 A HA 0.646 4.966 4.320 0.000 0.000 0.329 68 A C -1.056 176.455 177.584 -0.122 0.000 1.146 68 A CA -0.559 51.428 52.037 -0.083 0.000 0.800 68 A CB 1.302 20.286 19.000 -0.026 0.000 1.220 68 A HN 0.207 nan 8.150 nan 0.000 0.472 69 T N 3.055 117.548 114.554 -0.102 0.000 2.847 69 T HA 0.499 4.849 4.350 0.000 0.000 0.291 69 T C -0.489 174.181 174.700 -0.049 0.000 0.998 69 T CA -0.171 61.905 62.100 -0.041 0.000 0.967 69 T CB 0.405 69.225 68.868 -0.081 0.000 0.954 69 T HN 0.463 nan 8.240 nan 0.000 0.441 70 L N 4.041 125.291 121.223 0.045 0.000 2.307 70 L HA 0.751 5.091 4.340 0.000 0.000 0.282 70 L C 0.772 177.650 176.870 0.013 0.000 1.051 70 L CA -0.681 54.123 54.840 -0.059 0.000 0.804 70 L CB 1.397 43.385 42.059 -0.118 0.000 1.197 70 L HN 0.767 nan 8.230 nan 0.000 0.431 71 T N -0.181 114.417 114.554 0.073 0.000 2.812 71 T HA 0.777 5.127 4.350 0.000 0.000 0.294 71 T C -0.570 174.281 174.700 0.252 0.000 1.159 71 T CA -0.729 61.449 62.100 0.130 0.000 1.008 71 T CB 2.052 70.984 68.868 0.107 0.000 1.289 71 T HN 0.468 nan 8.240 nan 0.000 0.514 72 V N -1.841 118.231 119.914 0.263 0.000 3.130 72 V HA 0.897 5.017 4.120 0.000 0.000 0.310 72 V C -1.832 174.468 176.094 0.343 0.000 1.158 72 V CA -1.004 61.513 62.300 0.361 0.000 1.029 72 V CB 1.909 33.957 31.823 0.376 0.000 1.057 72 V HN 1.138 nan 8.190 nan 0.000 0.436 73 D N 0.655 121.261 120.400 0.344 0.000 2.440 73 D HA 0.428 5.068 4.640 0.000 0.000 0.252 73 D C 0.664 177.065 176.300 0.169 0.000 1.180 73 D CA -0.442 53.702 54.000 0.240 0.000 0.894 73 D CB 2.016 42.974 40.800 0.264 0.000 1.111 73 D HN 0.620 nan 8.370 nan 0.000 0.544 74 K N 2.798 123.326 120.400 0.212 0.000 2.009 74 K HA -0.097 4.223 4.320 0.000 0.000 0.210 74 K C -0.878 175.762 176.600 0.066 0.000 1.049 74 K CA 1.565 57.985 56.287 0.222 0.000 0.929 74 K CB -0.535 32.085 32.500 0.200 0.000 0.714 74 K HN 0.392 nan 8.250 nan 0.000 0.440 75 P HA -0.193 nan 4.420 nan 0.000 0.215 75 P C 1.099 178.370 177.300 -0.048 0.000 1.157 75 P CA 1.794 64.898 63.100 0.007 0.000 0.874 75 P CB 0.012 31.724 31.700 0.020 0.000 0.790 76 S N -3.074 112.585 115.700 -0.069 0.000 2.575 76 S HA 0.140 4.610 4.470 0.000 0.000 0.215 76 S C 0.730 175.153 174.600 -0.295 0.000 0.966 76 S CA 0.100 58.227 58.200 -0.122 0.000 0.911 76 S CB -0.928 62.242 63.200 -0.050 0.000 0.780 76 S HN -0.028 nan 8.310 nan 0.000 0.514 77 S N 1.171 116.585 115.700 -0.477 0.000 3.631 77 S HA -0.122 4.348 4.470 0.000 0.000 0.366 77 S C -0.106 173.753 174.600 -1.235 0.000 0.993 77 S CA 0.988 58.475 58.200 -1.188 0.000 1.167 77 S CB -2.034 60.689 63.200 -0.797 0.000 0.909 77 S HN 0.812 nan 8.310 nan 0.000 0.478 78 T N 1.455 115.553 114.554 -0.761 0.000 2.824 78 T HA 0.703 5.054 4.350 0.000 0.000 0.282 78 T C 0.022 174.582 174.700 -0.234 0.000 0.993 78 T CA 0.006 61.821 62.100 -0.477 0.000 0.967 78 T CB 1.883 70.478 68.868 -0.455 0.000 0.960 78 T HN 0.512 nan 8.240 nan 0.000 0.441 79 A N 3.041 125.828 122.820 -0.055 0.000 2.305 79 A HA 0.800 5.120 4.320 0.000 0.000 0.322 79 A C -1.336 176.269 177.584 0.036 0.000 1.187 79 A CA -0.564 51.594 52.037 0.203 0.000 0.825 79 A CB 0.370 19.632 19.000 0.436 0.000 1.164 79 A HN 0.807 nan 8.150 nan 0.000 0.498 80 Y N 0.363 120.824 120.300 0.268 0.000 2.524 80 Y HA 0.680 5.230 4.550 0.000 0.000 0.344 80 Y C 0.079 175.776 175.900 -0.339 0.000 1.012 80 Y CA -0.742 57.377 58.100 0.032 0.000 1.068 80 Y CB 2.333 40.778 38.460 -0.026 0.000 1.249 80 Y HN 0.693 nan 8.280 nan 0.000 0.468 81 M N 2.973 122.244 119.600 -0.547 0.000 2.213 81 M HA 0.367 4.847 4.480 0.000 0.000 0.286 81 M C -1.684 174.329 176.300 -0.478 0.000 1.008 81 M CA -0.520 54.289 55.300 -0.819 0.000 0.937 81 M CB 1.688 33.257 32.600 -1.718 0.000 1.600 81 M HN 0.834 nan 8.290 nan 0.000 0.450 82 Q N 4.506 124.119 119.800 -0.312 0.000 2.241 82 Q HA 0.682 5.022 4.340 0.000 0.000 0.254 82 Q C -2.016 173.843 176.000 -0.234 0.000 0.917 82 Q CA -0.613 55.051 55.803 -0.232 0.000 0.919 82 Q CB 1.526 30.167 28.738 -0.161 0.000 1.237 82 Q HN 0.845 nan 8.270 nan 0.000 0.434 83 L N 3.023 124.117 121.223 -0.215 0.000 2.356 83 L HA 0.529 4.869 4.340 0.000 0.000 0.277 83 L C -0.433 176.368 176.870 -0.114 0.000 0.996 83 L CA -0.630 54.104 54.840 -0.176 0.000 0.822 83 L CB 2.001 43.919 42.059 -0.235 0.000 1.256 83 L HN 0.782 nan 8.230 nan 0.000 0.413 84 S N 0.192 115.842 115.700 -0.084 0.000 2.689 84 S HA 0.556 5.026 4.470 0.000 0.000 0.306 84 S C 0.201 174.774 174.600 -0.045 0.000 1.104 84 S CA -0.531 57.630 58.200 -0.066 0.000 0.973 84 S CB 1.755 64.912 63.200 -0.071 0.000 1.121 84 S HN 0.589 nan 8.310 nan 0.000 0.523 85 S N 0.131 115.807 115.700 -0.040 0.000 3.550 85 S HA -0.132 4.338 4.470 0.000 0.000 0.372 85 S C 0.213 174.802 174.600 -0.018 0.000 0.966 85 S CA 0.330 58.512 58.200 -0.029 0.000 1.229 85 S CB -2.100 61.080 63.200 -0.033 0.000 0.917 85 S HN 0.653 nan 8.310 nan 0.000 0.496 86 L N 1.427 122.642 121.223 -0.014 0.000 2.525 86 L HA 0.259 4.599 4.340 0.000 0.000 0.278 86 L C 1.222 178.098 176.870 0.011 0.000 1.218 86 L CA 0.675 55.517 54.840 0.003 0.000 0.878 86 L CB 0.219 42.280 42.059 0.003 0.000 1.127 86 L HN 0.585 nan 8.230 nan 0.000 0.492 87 T N -2.392 112.177 114.554 0.025 0.000 2.864 87 T HA 0.266 4.616 4.350 0.000 0.000 0.289 87 T C 0.888 175.613 174.700 0.041 0.000 1.082 87 T CA -0.142 61.973 62.100 0.025 0.000 1.009 87 T CB 1.528 70.407 68.868 0.017 0.000 1.234 87 T HN 0.543 nan 8.240 nan 0.000 0.526 88 S N -0.401 115.320 115.700 0.036 0.000 2.474 88 S HA -0.073 4.397 4.470 0.000 0.000 0.235 88 S C 1.362 175.996 174.600 0.056 0.000 0.997 88 S CA 0.581 58.807 58.200 0.043 0.000 0.949 88 S CB -0.605 62.614 63.200 0.031 0.000 0.766 88 S HN 0.683 nan 8.310 nan 0.000 0.517 89 E N 1.558 121.792 120.200 0.057 0.000 2.347 89 E HA -0.046 4.304 4.350 0.000 0.000 0.196 89 E C 0.785 177.457 176.600 0.120 0.000 1.008 89 E CA 0.630 57.073 56.400 0.071 0.000 0.852 89 E CB -0.245 29.485 29.700 0.051 0.000 0.783 89 E HN 0.665 nan 8.360 nan 0.000 0.505 90 D N 0.208 120.690 120.400 0.137 0.000 2.348 90 D HA 0.006 4.646 4.640 0.000 0.000 0.211 90 D C 0.131 176.583 176.300 0.253 0.000 0.998 90 D CA 0.186 54.323 54.000 0.229 0.000 0.873 90 D CB 0.209 41.117 40.800 0.180 0.000 0.925 90 D HN -0.132 nan 8.370 nan 0.000 0.524 91 S N 0.673 116.462 115.700 0.147 0.000 2.498 91 S HA 0.454 4.925 4.470 0.000 0.000 0.281 91 S C 0.335 174.971 174.600 0.061 0.000 1.265 91 S CA -0.217 58.052 58.200 0.115 0.000 1.071 91 S CB 0.989 64.231 63.200 0.070 0.000 0.894 91 S HN 0.373 nan 8.310 nan 0.000 0.491 92 A N 3.177 126.006 122.820 0.015 0.000 2.361 92 A HA 0.575 4.895 4.320 0.000 0.000 0.297 92 A C -1.551 175.898 177.584 -0.225 0.000 1.036 92 A CA -0.755 51.184 52.037 -0.163 0.000 0.589 92 A CB 0.499 19.277 19.000 -0.370 0.000 1.418 92 A HN 0.532 nan 8.150 nan 0.000 0.539 93 V N 0.811 120.551 119.914 -0.290 0.000 2.394 93 V HA 0.537 4.658 4.120 0.000 0.000 0.282 93 V C -1.209 174.593 176.094 -0.488 0.000 1.031 93 V CA -0.181 61.947 62.300 -0.287 0.000 0.881 93 V CB 0.743 32.444 31.823 -0.204 0.000 0.982 93 V HN 0.652 nan 8.190 nan 0.000 0.451 94 Y N 4.006 124.190 120.300 -0.192 0.000 2.341 94 Y HA 0.662 5.212 4.550 0.000 0.000 0.337 94 Y C -0.372 175.405 175.900 -0.205 0.000 1.014 94 Y CA -0.554 57.514 58.100 -0.052 0.000 1.111 94 Y CB 1.492 40.024 38.460 0.119 0.000 1.194 94 Y HN 0.535 nan 8.280 nan 0.000 0.462 95 Y N 1.241 121.726 120.300 0.309 0.000 2.509 95 Y HA 0.591 5.141 4.550 0.000 0.000 0.341 95 Y C -0.028 175.735 175.900 -0.228 0.000 1.038 95 Y CA -1.444 56.725 58.100 0.116 0.000 1.089 95 Y CB 1.463 40.063 38.460 0.233 0.000 1.241 95 Y HN 0.702 nan 8.280 nan 0.000 0.468 96 c N 0.548 118.908 118.600 -0.400 0.000 2.411 96 c HA 1.008 5.578 4.570 0.000 0.000 0.330 96 c C -0.223 173.545 174.090 -0.537 0.000 1.224 96 c CA -0.844 54.948 56.329 -0.894 0.000 1.770 96 c CB 0.188 41.944 42.510 -1.256 0.000 2.297 96 c HN 1.001 nan 8.230 nan 0.000 0.507 97 A N 3.360 125.831 122.820 -0.582 0.000 2.408 97 A HA 0.812 5.132 4.320 0.000 0.000 0.295 97 A C -0.325 177.181 177.584 -0.130 0.000 1.040 97 A CA -0.739 50.894 52.037 -0.673 0.000 0.707 97 A CB 0.892 18.816 19.000 -1.794 0.000 1.235 97 A HN 1.137 nan 8.150 nan 0.000 0.418 98 R N 1.746 122.246 120.500 -0.000 0.000 2.459 98 R HA 0.768 5.109 4.340 0.000 0.000 0.281 98 R C -0.287 176.176 176.300 0.271 0.000 1.050 98 R CA -0.407 55.792 56.100 0.166 0.000 1.055 98 R CB 0.946 31.268 30.300 0.037 0.000 1.045 98 R HN 0.715 nan 8.270 nan 0.000 0.495 99 M N 3.678 123.486 119.600 0.348 0.000 2.393 99 M HA 0.320 4.800 4.480 0.000 0.000 0.299 99 M C -1.775 174.633 176.300 0.180 0.000 1.103 99 M CA -0.739 54.690 55.300 0.214 0.000 0.910 99 M CB 1.961 34.684 32.600 0.206 0.000 1.659 99 M HN 0.814 nan 8.290 nan 0.000 0.445 100 W N 6.962 128.056 121.300 -0.343 0.000 2.338 100 W HA 0.261 4.921 4.660 0.000 0.000 0.307 100 W C -1.498 174.543 176.519 -0.796 0.000 1.167 100 W CA -0.333 56.620 57.345 -0.653 0.000 1.208 100 W CB 0.697 29.578 29.460 -0.964 0.000 1.228 100 W HN 0.890 nan 8.180 nan 0.000 0.499 101 Y N 3.931 123.280 120.300 -1.586 0.000 2.682 101 Y HA 0.376 4.926 4.550 0.000 0.000 0.251 101 Y C -1.281 173.649 175.900 -1.617 0.000 1.172 101 Y CA -1.057 56.082 58.100 -1.601 0.000 1.186 101 Y CB -0.970 36.324 38.460 -1.943 0.000 1.216 101 Y HN 0.232 nan 8.280 nan 0.000 0.540 102 Y N 1.378 120.699 120.300 -1.633 0.000 2.385 102 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 102 Y C 1.239 176.960 175.900 -0.298 0.000 0.965 102 Y CA -0.239 57.316 58.100 -0.909 0.000 1.180 102 Y CB 1.599 39.481 38.460 -0.963 0.000 1.139 102 Y HN 0.465 nan 8.280 nan 0.000 0.502 103 G N 1.817 110.549 108.800 -0.114 0.000 2.225 103 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 103 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 103 G C 0.213 175.081 174.900 -0.053 0.000 0.988 103 G CA 0.457 45.545 45.100 -0.020 0.000 0.625 103 G HN 0.829 nan 8.290 nan 0.000 0.527 104 T N -1.805 112.629 114.554 -0.200 0.000 2.677 104 T HA 0.586 4.937 4.350 0.000 0.000 0.305 104 T C -2.245 172.188 174.700 -0.446 0.000 1.569 104 T CA -0.305 61.721 62.100 -0.124 0.000 0.984 104 T CB 0.977 69.936 68.868 0.153 0.000 1.629 104 T HN 0.733 nan 8.240 nan 0.000 0.494 105 Y N 2.006 122.316 120.300 0.016 0.000 2.322 105 Y HA 0.634 5.184 4.550 0.000 0.000 0.324 105 Y C -0.842 175.035 175.900 -0.038 0.000 1.027 105 Y CA -0.862 57.175 58.100 -0.105 0.000 1.179 105 Y CB 1.427 39.828 38.460 -0.098 0.000 1.136 105 Y HN 0.692 nan 8.280 nan 0.000 0.449 106 Y N 0.222 120.555 120.300 0.055 0.000 2.504 106 Y HA 0.781 5.331 4.550 0.000 0.000 0.344 106 Y C -1.669 174.221 175.900 -0.017 0.000 1.023 106 Y CA -2.742 55.362 58.100 0.007 0.000 1.020 106 Y CB 0.770 39.282 38.460 0.086 0.000 1.282 106 Y HN 0.300 nan 8.280 nan 0.000 0.454 107 F N 2.764 122.922 119.950 0.346 0.000 2.382 107 F HA 0.345 4.872 4.527 0.000 0.000 0.331 107 F C 0.604 176.642 175.800 0.396 0.000 1.121 107 F CA 0.267 58.429 58.000 0.270 0.000 1.183 107 F CB 1.053 40.231 39.000 0.296 0.000 1.207 107 F HN 0.772 nan 8.300 nan 0.000 0.555 108 D N -0.551 120.148 120.400 0.498 0.000 3.106 108 D HA 0.075 4.715 4.640 0.000 0.000 0.216 108 D C -0.763 175.637 176.300 0.167 0.000 1.540 108 D CA 0.062 54.226 54.000 0.274 0.000 1.389 108 D CB -0.604 40.321 40.800 0.207 0.000 1.080 108 D HN 0.298 nan 8.370 nan 0.000 0.270 109 Y N -0.364 120.052 120.300 0.193 0.000 2.319 109 Y HA 0.429 4.979 4.550 0.000 0.000 0.328 109 Y C -0.312 175.713 175.900 0.207 0.000 1.133 109 Y CA -0.454 57.750 58.100 0.174 0.000 1.265 109 Y CB 0.781 39.253 38.460 0.019 0.000 1.218 109 Y HN 0.065 nan 8.280 nan 0.000 0.508 110 W N 0.840 122.210 121.300 0.117 0.000 2.781 110 W HA 0.632 5.292 4.660 0.000 0.000 0.345 110 W C 0.263 176.837 176.519 0.091 0.000 1.085 110 W CA -1.269 56.106 57.345 0.050 0.000 1.198 110 W CB 1.412 30.831 29.460 -0.067 0.000 1.423 110 W HN 0.665 nan 8.180 nan 0.000 0.532 111 G N 1.260 110.233 108.800 0.288 0.000 2.599 111 G HA2 0.199 4.159 3.960 0.000 0.000 0.264 111 G HA3 0.199 4.159 3.960 0.000 0.000 0.264 111 G C 0.648 175.756 174.900 0.346 0.000 1.200 111 G CA -0.371 44.866 45.100 0.229 0.000 0.896 111 G HN 0.535 nan 8.290 nan 0.000 0.536 112 Q N 0.061 120.005 119.800 0.239 0.000 2.436 112 Q HA 0.202 4.542 4.340 0.000 0.000 0.209 112 Q C 0.843 176.989 176.000 0.244 0.000 0.965 112 Q CA 1.020 56.964 55.803 0.235 0.000 0.910 112 Q CB -0.388 28.433 28.738 0.139 0.000 0.980 112 Q HN 1.797 nan 8.270 nan 0.000 0.491 113 G N 0.236 109.120 108.800 0.140 0.000 2.692 113 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 113 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 113 G C -0.896 173.937 174.900 -0.113 0.000 1.243 113 G CA -0.228 44.709 45.100 -0.272 0.000 0.782 113 G HN 0.232 nan 8.290 nan 0.000 0.625 114 T N 1.830 116.327 114.554 -0.096 0.000 2.812 114 T HA 0.656 5.007 4.350 0.000 0.000 0.282 114 T C 0.295 175.021 174.700 0.043 0.000 0.990 114 T CA -0.166 61.952 62.100 0.030 0.000 0.960 114 T CB 1.665 70.606 68.868 0.121 0.000 0.948 114 T HN 0.767 nan 8.240 nan 0.000 0.438 115 T N 3.806 118.382 114.554 0.038 0.000 2.780 115 T HA 0.468 4.818 4.350 0.000 0.000 0.294 115 T C -0.417 174.342 174.700 0.097 0.000 0.949 115 T CA -0.432 61.697 62.100 0.049 0.000 1.074 115 T CB 0.383 69.267 68.868 0.027 0.000 0.910 115 T HN 0.307 nan 8.240 nan 0.000 0.501 116 L N 4.115 125.427 121.223 0.149 0.000 2.313 116 L HA 0.574 4.914 4.340 0.000 0.000 0.283 116 L C -0.334 176.603 176.870 0.112 0.000 1.013 116 L CA -0.001 54.930 54.840 0.153 0.000 0.816 116 L CB 1.734 43.944 42.059 0.252 0.000 1.236 116 L HN 0.544 nan 8.230 nan 0.000 0.419 117 T N 4.704 119.303 114.554 0.075 0.000 2.791 117 T HA 0.442 4.792 4.350 0.000 0.000 0.288 117 T C -0.619 174.111 174.700 0.050 0.000 0.999 117 T CA -0.351 61.784 62.100 0.058 0.000 0.952 117 T CB 1.173 70.066 68.868 0.041 0.000 0.938 117 T HN 0.319 nan 8.240 nan 0.000 0.444 118 V N 3.715 123.661 119.914 0.053 0.000 2.353 118 V HA 0.524 4.644 4.120 0.000 0.000 0.264 118 V C 0.366 176.478 176.094 0.030 0.000 1.049 118 V CA -0.306 62.019 62.300 0.040 0.000 0.896 118 V CB 0.872 32.723 31.823 0.046 0.000 1.025 118 V HN 0.867 nan 8.190 nan 0.000 0.475 119 S N 3.778 119.491 115.700 0.023 0.000 2.557 119 S HA 0.529 4.999 4.470 0.000 0.000 0.291 119 S C -0.170 174.438 174.600 0.013 0.000 1.116 119 S CA -0.449 57.762 58.200 0.018 0.000 0.992 119 S CB 1.718 64.929 63.200 0.018 0.000 1.028 119 S HN 0.653 nan 8.310 nan 0.000 0.484 120 S N 3.082 118.789 115.700 0.011 0.000 2.548 120 S HA 0.521 4.991 4.470 0.000 0.000 0.277 120 S C 0.330 174.934 174.600 0.007 0.000 1.315 120 S CA -0.397 57.807 58.200 0.008 0.000 1.050 120 S CB 0.848 64.052 63.200 0.007 0.000 0.918 120 S HN 0.956 nan 8.310 nan 0.000 0.497 121 A N 2.815 125.638 122.820 0.005 0.000 2.454 121 A HA 0.587 4.907 4.320 0.000 0.000 0.260 121 A C 0.770 178.356 177.584 0.004 0.000 1.106 121 A CA -0.365 51.674 52.037 0.004 0.000 0.780 121 A CB -0.240 18.761 19.000 0.002 0.000 1.044 121 A HN 1.013 nan 8.150 nan 0.000 0.498 122 A N 0.000 122.823 122.820 0.004 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.039 52.037 0.004 0.000 0.836 122 A CB 0.000 19.003 19.000 0.004 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486