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 2otu_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPGGSLKL ScAASGFTFR DYYMYWVRQT PEKRLEWVAF DATA SEQUENCE ISNGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSRLKSED TAMYYcARGR DATA SEQUENCE GYVWFAYWGQ GTTVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 V N 4.431 124.279 119.914 -0.110 0.000 2.521 2 V HA 0.201 4.322 4.120 0.001 0.000 0.286 2 V C -0.036 176.045 176.094 -0.022 0.000 1.034 2 V CA 0.385 62.597 62.300 -0.147 0.000 1.045 2 V CB 1.159 32.503 31.823 -0.797 0.000 0.974 2 V HN 0.584 nan 8.190 nan 0.000 0.480 3 Q N 5.218 125.068 119.800 0.082 0.000 2.331 3 Q HA 0.649 4.990 4.340 0.001 0.000 0.272 3 Q C -1.283 174.789 176.000 0.120 0.000 1.062 3 Q CA -0.538 55.316 55.803 0.085 0.000 0.806 3 Q CB 3.090 31.858 28.738 0.050 0.000 1.312 3 Q HN 0.620 nan 8.270 nan 0.000 0.431 4 L N 1.994 123.287 121.223 0.116 0.000 2.409 4 L HA 0.450 4.791 4.340 0.001 0.000 0.272 4 L C -0.685 176.237 176.870 0.087 0.000 0.980 4 L CA -0.767 54.136 54.840 0.104 0.000 0.826 4 L CB 2.226 44.358 42.059 0.123 0.000 1.268 4 L HN 0.426 nan 8.230 nan 0.000 0.407 5 Q N 2.595 122.423 119.800 0.047 0.000 2.303 5 Q HA 0.397 4.738 4.340 0.001 0.000 0.267 5 Q C -1.214 174.822 176.000 0.060 0.000 1.011 5 Q CA -0.454 55.383 55.803 0.058 0.000 0.740 5 Q CB 1.602 30.361 28.738 0.036 0.000 1.250 5 Q HN 0.472 nan 8.270 nan 0.000 0.458 6 E N 1.014 121.277 120.200 0.105 0.000 2.319 6 E HA 0.725 5.076 4.350 0.001 0.000 0.268 6 E C -0.644 176.030 176.600 0.123 0.000 1.050 6 E CA -0.240 56.258 56.400 0.162 0.000 0.878 6 E CB 1.338 31.193 29.700 0.257 0.000 1.066 6 E HN 0.651 nan 8.360 nan 0.000 0.406 7 S N -0.562 115.217 115.700 0.130 0.000 2.615 7 S HA 0.723 5.193 4.470 0.001 0.000 0.269 7 S C 0.536 175.170 174.600 0.056 0.000 1.161 7 S CA -0.425 57.820 58.200 0.075 0.000 0.817 7 S CB 1.498 64.731 63.200 0.055 0.000 1.131 7 S HN 0.989 nan 8.310 nan 0.000 0.467 8 G N -0.403 108.408 108.800 0.018 0.000 2.218 8 G HA2 0.056 4.017 3.960 0.001 0.000 0.216 8 G HA3 0.056 4.017 3.960 0.001 0.000 0.216 8 G C 0.713 175.578 174.900 -0.058 0.000 0.994 8 G CA 0.144 45.232 45.100 -0.020 0.000 0.637 8 G HN 1.607 nan 8.290 nan 0.000 0.505 9 G N -0.126 108.648 108.800 -0.044 0.000 2.667 9 G HA2 0.709 4.669 3.960 0.001 0.000 0.250 9 G HA3 0.709 4.669 3.960 0.001 0.000 0.250 9 G C 0.597 175.473 174.900 -0.040 0.000 1.212 9 G CA 0.982 46.048 45.100 -0.057 0.000 0.874 9 G HN 1.723 nan 8.290 nan 0.000 0.561 10 G N -1.384 107.392 108.800 -0.039 0.000 2.317 10 G HA2 0.378 4.339 3.960 0.001 0.000 0.293 10 G HA3 0.378 4.339 3.960 0.001 0.000 0.293 10 G C -1.231 173.655 174.900 -0.023 0.000 1.287 10 G CA -1.082 44.002 45.100 -0.026 0.000 0.850 10 G HN 0.737 nan 8.290 nan 0.000 0.515 11 L N 0.973 122.186 121.223 -0.017 0.000 2.290 11 L HA 0.633 4.974 4.340 0.001 0.000 0.284 11 L C 0.431 177.288 176.870 -0.021 0.000 1.078 11 L CA -0.873 53.960 54.840 -0.012 0.000 0.815 11 L CB 0.871 42.926 42.059 -0.006 0.000 1.162 11 L HN 0.602 nan 8.230 nan 0.000 0.435 12 V N 0.601 120.503 119.914 -0.020 0.000 3.102 12 V HA 0.537 4.658 4.120 0.001 0.000 0.312 12 V C -0.638 175.448 176.094 -0.013 0.000 1.135 12 V CA -1.068 61.216 62.300 -0.025 0.000 1.022 12 V CB 1.822 33.618 31.823 -0.045 0.000 1.056 12 V HN 0.747 nan 8.190 nan 0.000 0.436 13 Q N 1.296 121.087 119.800 -0.014 0.000 2.230 13 Q HA 0.494 4.835 4.340 0.001 0.000 0.248 13 Q C -2.634 173.364 176.000 -0.003 0.000 0.915 13 Q CA -1.846 53.952 55.803 -0.007 0.000 0.900 13 Q CB 1.269 30.002 28.738 -0.009 0.000 1.229 13 Q HN 0.538 nan 8.270 nan 0.000 0.439 14 P HA -0.044 nan 4.420 nan 0.000 0.266 14 P C 0.501 177.803 177.300 0.003 0.000 1.195 14 P CA 1.032 64.137 63.100 0.009 0.000 0.768 14 P CB 0.467 32.173 31.700 0.010 0.000 0.838 15 G N 1.487 110.291 108.800 0.006 0.000 2.225 15 G HA2 -0.186 3.774 3.960 0.001 0.000 0.254 15 G HA3 -0.186 3.774 3.960 0.001 0.000 0.254 15 G C 0.697 175.593 174.900 -0.007 0.000 0.988 15 G CA -0.019 45.082 45.100 0.001 0.000 0.625 15 G HN 0.882 nan 8.290 nan 0.000 0.527 16 G N -0.273 108.519 108.800 -0.012 0.000 2.553 16 G HA2 0.729 4.689 3.960 0.001 0.000 0.278 16 G HA3 0.729 4.689 3.960 0.001 0.000 0.278 16 G C 0.311 175.187 174.900 -0.040 0.000 1.349 16 G CA 1.042 46.126 45.100 -0.027 0.000 1.037 16 G HN 1.834 nan 8.290 nan 0.000 0.508 17 S N -1.693 113.970 115.700 -0.062 0.000 2.596 17 S HA 0.766 5.237 4.470 0.001 0.000 0.270 17 S C -0.867 173.661 174.600 -0.121 0.000 1.155 17 S CA -0.405 57.739 58.200 -0.094 0.000 0.827 17 S CB 1.687 64.838 63.200 -0.082 0.000 1.130 17 S HN 1.751 nan 8.310 nan 0.000 0.467 18 L N -1.577 119.540 121.223 -0.176 0.000 2.869 18 L HA 0.752 5.093 4.340 0.001 0.000 0.265 18 L C -1.770 174.957 176.870 -0.237 0.000 1.011 18 L CA -1.026 53.705 54.840 -0.181 0.000 0.913 18 L CB 1.867 43.816 42.059 -0.182 0.000 1.490 18 L HN 0.887 nan 8.230 nan 0.000 0.410 19 K N 1.964 122.250 120.400 -0.190 0.000 2.376 19 K HA 0.720 5.041 4.320 0.001 0.000 0.257 19 K C -1.542 174.970 176.600 -0.147 0.000 0.939 19 K CA -0.647 55.529 56.287 -0.185 0.000 0.809 19 K CB 1.687 34.116 32.500 -0.119 0.000 1.121 19 K HN 0.722 nan 8.250 nan 0.000 0.425 20 L N 2.137 123.227 121.223 -0.222 0.000 2.360 20 L HA 0.481 4.822 4.340 0.001 0.000 0.271 20 L C -0.130 176.813 176.870 0.122 0.000 1.057 20 L CA -0.770 53.979 54.840 -0.152 0.000 0.803 20 L CB 1.896 43.671 42.059 -0.474 0.000 1.207 20 L HN 0.633 nan 8.230 nan 0.000 0.445 21 S N 0.161 115.994 115.700 0.222 0.000 2.599 21 S HA 0.559 5.030 4.470 0.001 0.000 0.294 21 S C -1.267 173.472 174.600 0.231 0.000 1.094 21 S CA -0.589 57.741 58.200 0.217 0.000 0.931 21 S CB 2.218 65.507 63.200 0.150 0.000 1.093 21 S HN 0.717 nan 8.310 nan 0.000 0.488 22 c N 2.468 121.091 118.600 0.038 0.000 2.505 22 c HA 0.793 5.363 4.570 0.001 0.000 0.342 22 c C -0.182 173.812 174.090 -0.160 0.000 1.121 22 c CA -0.452 55.861 56.329 -0.027 0.000 1.306 22 c CB -0.734 41.686 42.510 -0.151 0.000 1.897 22 c HN 0.989 nan 8.230 nan 0.000 0.446 23 A N 4.745 127.491 122.820 -0.124 0.000 2.309 23 A HA 0.761 5.082 4.320 0.001 0.000 0.290 23 A C 0.344 177.824 177.584 -0.173 0.000 1.206 23 A CA 0.265 52.190 52.037 -0.187 0.000 0.850 23 A CB 0.378 19.306 19.000 -0.120 0.000 1.118 23 A HN 1.852 nan 8.150 nan 0.000 0.523 24 A N 2.705 125.340 122.820 -0.308 0.000 2.312 24 A HA 0.866 5.187 4.320 0.001 0.000 0.328 24 A C 0.271 177.647 177.584 -0.346 0.000 1.158 24 A CA 0.158 52.050 52.037 -0.241 0.000 0.821 24 A CB 0.763 19.617 19.000 -0.242 0.000 1.170 24 A HN 2.105 nan 8.150 nan 0.000 0.490 25 S N -0.262 115.289 115.700 -0.248 0.000 2.588 25 S HA 0.705 5.176 4.470 0.001 0.000 0.269 25 S C 0.325 174.857 174.600 -0.113 0.000 1.157 25 S CA 0.181 58.235 58.200 -0.243 0.000 0.824 25 S CB 0.987 64.108 63.200 -0.131 0.000 1.126 25 S HN 2.629 nan 8.310 nan 0.000 0.464 26 G N 0.108 108.851 108.800 -0.094 0.000 2.175 26 G HA2 -0.045 3.916 3.960 0.001 0.000 0.244 26 G HA3 -0.045 3.916 3.960 0.001 0.000 0.244 26 G C -0.181 174.801 174.900 0.136 0.000 0.982 26 G CA 0.575 45.692 45.100 0.029 0.000 0.641 26 G HN 2.058 nan 8.290 nan 0.000 0.527 27 F N -2.399 117.509 119.950 -0.071 0.000 2.773 27 F HA 0.700 5.227 4.527 0.001 0.000 0.314 27 F C -0.194 175.648 175.800 0.070 0.000 1.160 27 F CA -0.852 57.123 58.000 -0.042 0.000 0.920 27 F CB 0.553 39.424 39.000 -0.215 0.000 1.323 27 F HN -0.013 nan 8.300 nan 0.000 0.457 28 T N 3.336 118.077 114.554 0.311 0.000 2.987 28 T HA 0.093 4.444 4.350 0.001 0.000 0.288 28 T C 0.716 175.624 174.700 0.347 0.000 0.981 28 T CA 0.009 62.238 62.100 0.214 0.000 1.031 28 T CB -0.427 68.562 68.868 0.201 0.000 0.976 28 T HN 0.581 nan 8.240 nan 0.000 0.612 29 F N 4.397 124.253 119.950 -0.158 0.000 2.063 29 F HA -0.267 4.261 4.527 0.001 0.000 0.298 29 F C 2.451 178.348 175.800 0.161 0.000 1.109 29 F CA 1.721 59.680 58.000 -0.068 0.000 1.212 29 F CB -0.065 38.783 39.000 -0.254 0.000 0.973 29 F HN 0.525 nan 8.300 nan 0.000 0.480 30 R N -0.333 120.227 120.500 0.100 0.000 2.341 30 R HA -0.116 4.225 4.340 0.001 0.000 0.213 30 R C 0.868 177.123 176.300 -0.075 0.000 1.082 30 R CA 1.607 57.687 56.100 -0.033 0.000 1.017 30 R CB -0.808 29.511 30.300 0.032 0.000 0.860 30 R HN 0.224 nan 8.270 nan 0.000 0.473 31 D N -0.439 119.945 120.400 -0.027 0.000 2.340 31 D HA 0.064 4.705 4.640 0.001 0.000 0.220 31 D C -0.612 175.377 176.300 -0.518 0.000 1.039 31 D CA 0.628 54.470 54.000 -0.263 0.000 0.866 31 D CB 0.151 40.739 40.800 -0.354 0.000 0.913 31 D HN 0.208 nan 8.370 nan 0.000 0.523 32 Y N -0.771 119.424 120.300 -0.174 0.000 2.536 32 Y HA 0.342 4.893 4.550 0.002 0.000 0.347 32 Y C -0.080 175.677 175.900 -0.237 0.000 1.000 32 Y CA -1.391 56.575 58.100 -0.224 0.000 1.051 32 Y CB 0.690 39.078 38.460 -0.120 0.000 1.259 32 Y HN -0.225 nan 8.280 nan 0.000 0.468 33 Y N 2.102 122.351 120.300 -0.085 0.000 2.397 33 Y HA 0.312 4.863 4.550 0.001 0.000 0.335 33 Y C 0.215 175.855 175.900 -0.433 0.000 1.213 33 Y CA -0.899 56.985 58.100 -0.360 0.000 1.391 33 Y CB 0.387 38.713 38.460 -0.224 0.000 1.293 33 Y HN 0.338 nan 8.280 nan 0.000 0.557 34 M N 2.596 121.864 119.600 -0.553 0.000 2.644 34 M HA 0.443 4.923 4.480 0.001 0.000 0.304 34 M C -1.365 174.570 176.300 -0.609 0.000 1.215 34 M CA -1.188 53.870 55.300 -0.402 0.000 0.871 34 M CB 2.125 34.574 32.600 -0.251 0.000 1.740 34 M HN 0.634 nan 8.290 nan 0.000 0.464 35 Y N -1.322 118.998 120.300 0.034 0.000 2.615 35 Y HA 0.581 5.132 4.550 0.001 0.000 0.341 35 Y C -1.327 174.568 175.900 -0.008 0.000 1.089 35 Y CA -0.784 57.452 58.100 0.226 0.000 1.049 35 Y CB 1.821 40.620 38.460 0.565 0.000 1.296 35 Y HN 0.644 nan 8.280 nan 0.000 0.470 36 W N 0.829 122.394 121.300 0.442 0.000 2.785 36 W HA 0.782 5.443 4.660 0.001 0.000 0.333 36 W C -1.542 175.106 176.519 0.215 0.000 1.062 36 W CA -0.693 56.823 57.345 0.286 0.000 1.233 36 W CB 2.040 31.669 29.460 0.283 0.000 1.413 36 W HN 0.173 nan 8.180 nan 0.000 0.489 37 V N 3.579 123.707 119.914 0.357 0.000 2.925 37 V HA 0.636 4.757 4.120 0.001 0.000 0.311 37 V C -0.399 175.847 176.094 0.253 0.000 1.104 37 V CA -1.337 61.059 62.300 0.160 0.000 0.954 37 V CB 2.088 33.760 31.823 -0.253 0.000 1.022 37 V HN 0.592 nan 8.190 nan 0.000 0.427 38 R N 2.489 123.051 120.500 0.103 0.000 2.854 38 R HA 0.817 5.158 4.340 0.001 0.000 0.271 38 R C -1.144 175.180 176.300 0.039 0.000 0.994 38 R CA -0.918 55.121 56.100 -0.102 0.000 0.945 38 R CB 2.403 32.306 30.300 -0.662 0.000 1.194 38 R HN 0.661 nan 8.270 nan 0.000 0.476 39 Q N 1.799 121.620 119.800 0.036 0.000 2.310 39 Q HA 0.234 4.575 4.340 0.001 0.000 0.270 39 Q C -0.891 175.124 176.000 0.024 0.000 1.025 39 Q CA -0.690 55.167 55.803 0.090 0.000 0.772 39 Q CB 2.110 30.974 28.738 0.211 0.000 1.253 39 Q HN 0.843 nan 8.270 nan 0.000 0.450 40 T N 0.866 115.433 114.554 0.022 0.000 2.813 40 T HA 0.245 4.595 4.350 0.001 0.000 0.297 40 T C -1.868 172.852 174.700 0.033 0.000 1.036 40 T CA -1.170 60.943 62.100 0.022 0.000 1.044 40 T CB 0.593 69.476 68.868 0.026 0.000 0.993 40 T HN 0.441 nan 8.240 nan 0.000 0.535 41 P HA -0.026 nan 4.420 nan 0.000 0.221 41 P C 0.830 178.147 177.300 0.028 0.000 1.145 41 P CA 0.829 63.948 63.100 0.033 0.000 0.795 41 P CB -0.016 31.703 31.700 0.032 0.000 0.775 42 E N -0.631 119.585 120.200 0.026 0.000 2.502 42 E HA -0.016 4.335 4.350 0.001 0.000 0.194 42 E C 0.559 177.172 176.600 0.022 0.000 1.062 42 E CA 0.251 56.665 56.400 0.022 0.000 0.867 42 E CB -0.392 29.320 29.700 0.021 0.000 0.888 42 E HN 0.004 nan 8.360 nan 0.000 0.510 43 K N -0.969 119.448 120.400 0.027 0.000 3.512 43 K HA -0.227 4.094 4.320 0.001 0.000 0.309 43 K C 0.106 176.722 176.600 0.028 0.000 1.350 43 K CA 0.553 56.856 56.287 0.027 0.000 0.960 43 K CB -1.899 30.610 32.500 0.015 0.000 1.290 43 K HN 0.223 nan 8.250 nan 0.000 0.454 44 R N 1.349 121.868 120.500 0.032 0.000 2.340 44 R HA 0.422 4.762 4.340 0.001 0.000 0.300 44 R C 0.092 176.424 176.300 0.053 0.000 1.069 44 R CA -0.318 55.804 56.100 0.036 0.000 0.984 44 R CB 0.522 30.843 30.300 0.034 0.000 1.003 44 R HN 0.112 nan 8.270 nan 0.000 0.459 45 L N 3.403 124.665 121.223 0.065 0.000 2.334 45 L HA 0.404 4.745 4.340 0.001 0.000 0.277 45 L C -0.004 176.935 176.870 0.115 0.000 1.075 45 L CA -0.146 54.755 54.840 0.101 0.000 0.804 45 L CB 1.373 43.503 42.059 0.118 0.000 1.174 45 L HN 0.711 nan 8.230 nan 0.000 0.438 46 E N 2.535 122.812 120.200 0.128 0.000 2.291 46 E HA 0.115 4.466 4.350 0.001 0.000 0.276 46 E C -1.627 175.095 176.600 0.204 0.000 0.896 46 E CA -0.799 55.694 56.400 0.154 0.000 0.774 46 E CB 1.382 31.140 29.700 0.096 0.000 1.227 46 E HN 0.475 nan 8.360 nan 0.000 0.413 47 W N 5.914 127.299 121.300 0.141 0.000 2.210 47 W HA 0.225 4.886 4.660 0.002 0.000 0.330 47 W C -0.514 176.184 176.519 0.297 0.000 1.334 47 W CA 0.036 57.517 57.345 0.226 0.000 1.227 47 W CB 1.004 30.689 29.460 0.375 0.000 1.178 47 W HN 0.377 nan 8.180 nan 0.000 0.560 48 V N 4.775 124.433 119.914 -0.427 0.000 3.151 48 V HA 0.466 4.587 4.120 0.001 0.000 0.241 48 V C 0.680 176.529 176.094 -0.409 0.000 1.173 48 V CA 0.781 62.899 62.300 -0.303 0.000 1.154 48 V CB -0.524 31.433 31.823 0.224 0.000 0.898 48 V HN 0.758 nan 8.190 nan 0.000 0.473 49 A N -0.152 122.496 122.820 -0.286 0.000 2.605 49 A HA 0.746 5.067 4.320 0.001 0.000 0.294 49 A C -1.970 176.022 177.584 0.681 0.000 1.062 49 A CA -0.346 51.759 52.037 0.113 0.000 0.682 49 A CB 1.742 20.962 19.000 0.368 0.000 1.278 49 A HN 0.206 nan 8.150 nan 0.000 0.410 50 F N 1.236 121.396 119.950 0.350 0.000 2.565 50 F HA 0.853 5.380 4.527 0.001 0.000 0.313 50 F C -1.230 174.492 175.800 -0.131 0.000 1.091 50 F CA -0.846 57.254 58.000 0.166 0.000 0.915 50 F CB 1.444 40.615 39.000 0.285 0.000 1.208 50 F HN 0.702 nan 8.300 nan 0.000 0.453 51 I N 4.741 124.500 120.570 -1.351 0.000 2.656 51 I HA 0.433 4.604 4.170 0.001 0.000 0.292 51 I C -0.633 174.689 176.117 -1.325 0.000 1.144 51 I CA -0.448 60.221 61.300 -1.051 0.000 1.038 51 I CB 2.130 39.884 38.000 -0.410 0.000 1.244 51 I HN 0.833 nan 8.210 nan 0.000 0.420 52 S N 4.528 119.710 115.700 -0.864 0.000 2.617 52 S HA 0.245 4.716 4.470 0.001 0.000 0.259 52 S C 0.885 175.395 174.600 -0.150 0.000 1.301 52 S CA -0.323 57.655 58.200 -0.369 0.000 0.984 52 S CB 0.717 63.871 63.200 -0.077 0.000 0.954 52 S HN 0.753 nan 8.310 nan 0.000 0.572 53 N N 1.501 120.221 118.700 0.034 0.000 2.037 53 N HA -0.067 4.674 4.740 0.001 0.000 0.196 53 N C 1.668 177.128 175.510 -0.083 0.000 1.034 53 N CA 1.986 54.994 53.050 -0.070 0.000 0.861 53 N CB -1.091 37.358 38.487 -0.064 0.000 1.039 53 N HN 0.865 nan 8.380 nan 0.000 0.427 54 G N -2.141 106.634 108.800 -0.042 0.000 3.042 54 G HA2 0.367 4.328 3.960 0.001 0.000 0.212 54 G HA3 0.367 4.328 3.960 0.001 0.000 0.212 54 G C 0.900 175.786 174.900 -0.024 0.000 1.166 54 G CA 0.468 45.553 45.100 -0.025 0.000 0.767 54 G HN 0.584 nan 8.290 nan 0.000 0.546 55 G N -0.845 107.921 108.800 -0.058 0.000 2.175 55 G HA2 -0.189 3.772 3.960 0.001 0.000 0.244 55 G HA3 -0.189 3.772 3.960 0.001 0.000 0.244 55 G C 1.354 176.223 174.900 -0.052 0.000 0.982 55 G CA 0.520 45.587 45.100 -0.055 0.000 0.641 55 G HN 1.017 nan 8.290 nan 0.000 0.527 56 G N -0.314 108.462 108.800 -0.041 0.000 2.471 56 G HA2 0.313 4.273 3.960 0.001 0.000 0.219 56 G HA3 0.313 4.273 3.960 0.001 0.000 0.219 56 G C 0.649 175.516 174.900 -0.055 0.000 1.125 56 G CA 1.591 46.673 45.100 -0.029 0.000 0.775 56 G HN 1.044 nan 8.290 nan 0.000 0.548 57 S N -0.415 115.229 115.700 -0.092 0.000 2.532 57 S HA 0.612 5.083 4.470 0.001 0.000 0.299 57 S C -0.397 174.056 174.600 -0.245 0.000 1.105 57 S CA -0.600 57.501 58.200 -0.165 0.000 1.018 57 S CB 2.057 65.225 63.200 -0.053 0.000 1.021 57 S HN 0.439 nan 8.310 nan 0.000 0.483 58 T N 0.614 114.934 114.554 -0.390 0.000 2.912 58 T HA 0.780 5.131 4.350 0.001 0.000 0.299 58 T C -1.584 172.792 174.700 -0.541 0.000 1.052 58 T CA -0.605 61.295 62.100 -0.334 0.000 0.996 58 T CB 0.917 69.685 68.868 -0.166 0.000 1.070 58 T HN 0.398 nan 8.240 nan 0.000 0.465 59 Y N 0.336 120.622 120.300 -0.023 0.000 2.524 59 Y HA 0.717 5.268 4.550 0.001 0.000 0.347 59 Y C -1.058 174.724 175.900 -0.195 0.000 1.005 59 Y CA -1.390 56.752 58.100 0.070 0.000 1.025 59 Y CB 2.103 40.737 38.460 0.289 0.000 1.275 59 Y HN 0.790 nan 8.280 nan 0.000 0.460 60 Y N 1.305 121.877 120.300 0.453 0.000 2.571 60 Y HA 0.575 5.126 4.550 0.001 0.000 0.341 60 Y C -2.560 173.373 175.900 0.056 0.000 1.076 60 Y CA -2.451 55.668 58.100 0.033 0.000 1.029 60 Y CB 1.739 40.209 38.460 0.017 0.000 1.308 60 Y HN 0.319 nan 8.280 nan 0.000 0.461 61 P HA 0.129 nan 4.420 nan 0.000 0.276 61 P C -0.265 177.091 177.300 0.094 0.000 1.252 61 P CA -0.179 63.009 63.100 0.148 0.000 0.802 61 P CB 1.394 33.140 31.700 0.076 0.000 1.035 62 D N 0.071 120.528 120.400 0.096 0.000 2.190 62 D HA -0.139 4.501 4.640 0.001 0.000 0.200 62 D C 1.836 178.122 176.300 -0.024 0.000 0.992 62 D CA 2.069 56.096 54.000 0.045 0.000 0.854 62 D CB -0.818 40.012 40.800 0.050 0.000 0.936 62 D HN 0.538 nan 8.370 nan 0.000 0.462 63 T N -1.359 113.169 114.554 -0.043 0.000 2.849 63 T HA -0.134 4.217 4.350 0.001 0.000 0.270 63 T C 1.888 176.449 174.700 -0.232 0.000 1.066 63 T CA 1.661 63.699 62.100 -0.104 0.000 1.130 63 T CB -0.326 68.492 68.868 -0.083 0.000 0.864 63 T HN 0.191 nan 8.240 nan 0.000 0.481 64 V N -3.330 116.402 119.914 -0.304 0.000 3.502 64 V HA 0.462 4.583 4.120 0.001 0.000 0.288 64 V C 0.577 176.417 176.094 -0.424 0.000 1.461 64 V CA -0.867 61.082 62.300 -0.585 0.000 1.029 64 V CB -0.486 30.702 31.823 -1.058 0.000 0.843 64 V HN 0.265 nan 8.190 nan 0.000 0.438 65 K N 1.560 121.826 120.400 -0.225 0.000 2.511 65 K HA 0.357 4.678 4.320 0.001 0.000 0.280 65 K C 1.359 177.841 176.600 -0.196 0.000 1.008 65 K CA 1.447 57.618 56.287 -0.193 0.000 1.050 65 K CB 0.090 32.596 32.500 0.011 0.000 0.889 65 K HN 0.877 nan 8.250 nan 0.000 0.484 66 G N 3.789 112.446 108.800 -0.239 0.000 2.217 66 G HA2 -0.292 3.669 3.960 0.001 0.000 0.246 66 G HA3 -0.292 3.669 3.960 0.001 0.000 0.246 66 G C 0.865 175.693 174.900 -0.120 0.000 0.990 66 G CA 0.434 45.450 45.100 -0.140 0.000 0.627 66 G HN 0.712 nan 8.290 nan 0.000 0.522 67 R N -1.384 119.029 120.500 -0.144 0.000 2.225 67 R HA 0.380 4.721 4.340 0.001 0.000 0.194 67 R C 0.191 176.606 176.300 0.192 0.000 0.949 67 R CA 0.157 56.252 56.100 -0.007 0.000 1.088 67 R CB 0.379 30.663 30.300 -0.028 0.000 1.106 67 R HN 0.243 nan 8.270 nan 0.000 0.566 68 F N 1.076 120.859 119.950 -0.278 0.000 2.425 68 F HA 0.418 4.945 4.527 0.001 0.000 0.331 68 F C 0.222 175.814 175.800 -0.345 0.000 1.085 68 F CA -0.992 56.851 58.000 -0.261 0.000 1.028 68 F CB 1.917 40.806 39.000 -0.184 0.000 1.177 68 F HN -0.294 nan 8.300 nan 0.000 0.487 69 T N 4.278 118.856 114.554 0.041 0.000 2.881 69 T HA 0.453 4.804 4.350 0.001 0.000 0.291 69 T C -0.608 174.233 174.700 0.236 0.000 0.990 69 T CA -0.405 61.774 62.100 0.132 0.000 0.976 69 T CB 1.439 70.340 68.868 0.055 0.000 0.970 69 T HN 0.499 nan 8.240 nan 0.000 0.438 70 I N 3.687 124.514 120.570 0.427 0.000 2.385 70 I HA 0.690 4.861 4.170 0.001 0.000 0.294 70 I C -0.039 176.233 176.117 0.257 0.000 0.988 70 I CA 0.040 61.547 61.300 0.346 0.000 1.265 70 I CB 0.769 38.990 38.000 0.370 0.000 1.388 70 I HN 0.798 nan 8.210 nan 0.000 0.480 71 S N 7.052 122.929 115.700 0.295 0.000 2.638 71 S HA 0.775 5.245 4.470 0.001 0.000 0.274 71 S C -0.991 173.828 174.600 0.365 0.000 1.157 71 S CA -1.029 57.327 58.200 0.260 0.000 0.826 71 S CB 2.171 65.496 63.200 0.209 0.000 1.139 71 S HN 0.887 nan 8.310 nan 0.000 0.474 72 R N -0.096 120.597 120.500 0.320 0.000 2.707 72 R HA 0.667 5.008 4.340 0.001 0.000 0.272 72 R C -2.317 174.191 176.300 0.347 0.000 1.011 72 R CA -0.702 55.615 56.100 0.362 0.000 0.893 72 R CB 1.494 31.963 30.300 0.281 0.000 1.233 72 R HN 0.582 nan 8.270 nan 0.000 0.464 73 D N 1.296 121.908 120.400 0.353 0.000 2.420 73 D HA 0.219 4.860 4.640 0.001 0.000 0.255 73 D C -0.279 176.144 176.300 0.204 0.000 1.185 73 D CA -0.526 53.626 54.000 0.252 0.000 0.904 73 D CB 1.095 42.059 40.800 0.274 0.000 1.102 73 D HN 0.526 nan 8.370 nan 0.000 0.534 74 N N 2.112 120.960 118.700 0.246 0.000 2.223 74 N HA -0.127 4.613 4.740 0.001 0.000 0.185 74 N C 1.602 177.187 175.510 0.126 0.000 1.016 74 N CA 1.059 54.284 53.050 0.291 0.000 0.863 74 N CB 0.047 38.660 38.487 0.210 0.000 0.983 74 N HN 0.532 nan 8.380 nan 0.000 0.429 75 A N 1.147 124.009 122.820 0.070 0.000 1.930 75 A HA -0.082 4.239 4.320 0.001 0.000 0.217 75 A C 1.919 179.488 177.584 -0.025 0.000 1.175 75 A CA 1.253 53.303 52.037 0.022 0.000 0.627 75 A CB -0.155 18.859 19.000 0.024 0.000 0.815 75 A HN 0.226 nan 8.150 nan 0.000 0.443 76 K N -0.939 119.437 120.400 -0.040 0.000 2.374 76 K HA 0.077 4.398 4.320 0.001 0.000 0.196 76 K C -0.362 176.083 176.600 -0.259 0.000 1.023 76 K CA 0.126 56.353 56.287 -0.100 0.000 1.103 76 K CB 0.165 32.644 32.500 -0.035 0.000 0.848 76 K HN 0.389 nan 8.250 nan 0.000 0.528 77 N N 1.590 120.056 118.700 -0.389 0.000 2.725 77 N HA -0.132 4.609 4.740 0.001 0.000 0.251 77 N C -1.411 173.399 175.510 -1.166 0.000 1.031 77 N CA 1.179 53.669 53.050 -0.933 0.000 0.720 77 N CB -1.292 36.826 38.487 -0.616 0.000 0.930 77 N HN 0.113 nan 8.380 nan 0.000 0.543 78 T N 0.004 114.010 114.554 -0.913 0.000 2.893 78 T HA 0.629 4.980 4.350 0.001 0.000 0.293 78 T C -0.306 174.082 174.700 -0.521 0.000 1.027 78 T CA -0.634 61.047 62.100 -0.699 0.000 0.988 78 T CB 2.346 70.886 68.868 -0.547 0.000 1.043 78 T HN 0.160 nan 8.240 nan 0.000 0.461 79 L N 2.947 123.940 121.223 -0.383 0.000 2.334 79 L HA 0.757 5.098 4.340 0.001 0.000 0.273 79 L C -1.757 175.017 176.870 -0.160 0.000 1.013 79 L CA -0.510 54.301 54.840 -0.049 0.000 0.816 79 L CB 0.955 43.066 42.059 0.086 0.000 1.278 79 L HN 0.645 nan 8.230 nan 0.000 0.431 80 Y N 3.914 124.480 120.300 0.442 0.000 2.576 80 Y HA 0.708 5.259 4.550 0.001 0.000 0.346 80 Y C -1.051 175.025 175.900 0.294 0.000 1.018 80 Y CA -0.924 57.391 58.100 0.358 0.000 1.050 80 Y CB 1.939 40.487 38.460 0.146 0.000 1.280 80 Y HN 0.457 nan 8.280 nan 0.000 0.474 81 L N 2.631 123.855 121.223 0.002 0.000 2.457 81 L HA 0.483 4.824 4.340 0.001 0.000 0.266 81 L C -1.177 175.448 176.870 -0.408 0.000 0.979 81 L CA -0.622 53.943 54.840 -0.459 0.000 0.857 81 L CB 1.507 42.695 42.059 -1.452 0.000 1.213 81 L HN 0.672 nan 8.230 nan 0.000 0.418 82 Q N 4.867 124.513 119.800 -0.256 0.000 2.296 82 Q HA 0.621 4.962 4.340 0.001 0.000 0.257 82 Q C -1.386 174.378 176.000 -0.394 0.000 0.942 82 Q CA 0.299 55.946 55.803 -0.260 0.000 0.939 82 Q CB 1.122 29.779 28.738 -0.135 0.000 1.198 82 Q HN 0.681 nan 8.270 nan 0.000 0.429 83 M N 2.526 121.831 119.600 -0.493 0.000 2.227 83 M HA 0.492 4.973 4.480 0.001 0.000 0.335 83 M C -0.700 175.468 176.300 -0.221 0.000 1.053 83 M CA -0.404 54.529 55.300 -0.612 0.000 0.973 83 M CB 2.144 34.190 32.600 -0.923 0.000 1.623 83 M HN 0.543 nan 8.290 nan 0.000 0.434 84 S N 1.099 116.785 115.700 -0.022 0.000 2.677 84 S HA 0.582 5.053 4.470 0.001 0.000 0.304 84 S C -0.316 174.322 174.600 0.062 0.000 1.108 84 S CA -0.983 57.219 58.200 0.004 0.000 0.944 84 S CB 1.779 64.977 63.200 -0.004 0.000 1.127 84 S HN 0.793 nan 8.310 nan 0.000 0.511 85 R N 0.677 121.191 120.500 0.024 0.000 3.184 85 R HA -0.178 4.163 4.340 0.001 0.000 0.242 85 R C -0.766 175.565 176.300 0.051 0.000 0.907 85 R CA 0.104 56.219 56.100 0.025 0.000 0.618 85 R CB -1.889 28.419 30.300 0.013 0.000 1.016 85 R HN 0.435 nan 8.270 nan 0.000 0.469 86 L N 1.028 122.283 121.223 0.055 0.000 2.514 86 L HA 0.016 4.356 4.340 0.001 0.000 0.280 86 L C 0.949 177.853 176.870 0.057 0.000 1.223 86 L CA 0.889 55.777 54.840 0.080 0.000 0.864 86 L CB 0.283 42.365 42.059 0.039 0.000 1.118 86 L HN 0.182 nan 8.230 nan 0.000 0.494 87 K N 1.133 121.575 120.400 0.071 0.000 2.295 87 K HA 0.343 4.664 4.320 0.001 0.000 0.239 87 K C 0.725 177.359 176.600 0.056 0.000 0.991 87 K CA -0.778 55.536 56.287 0.046 0.000 0.845 87 K CB 1.840 34.358 32.500 0.030 0.000 1.197 87 K HN 0.400 nan 8.250 nan 0.000 0.441 88 S N 1.225 116.950 115.700 0.041 0.000 2.419 88 S HA -0.140 4.330 4.470 0.001 0.000 0.235 88 S C 1.109 175.742 174.600 0.056 0.000 1.019 88 S CA 1.458 59.684 58.200 0.044 0.000 0.982 88 S CB -0.200 63.018 63.200 0.031 0.000 0.789 88 S HN 0.528 nan 8.310 nan 0.000 0.490 89 E N 1.401 121.633 120.200 0.052 0.000 2.409 89 E HA -0.060 4.291 4.350 0.001 0.000 0.198 89 E C 1.018 177.673 176.600 0.090 0.000 1.024 89 E CA 0.659 57.092 56.400 0.054 0.000 0.861 89 E CB -0.184 29.535 29.700 0.032 0.000 0.788 89 E HN 0.394 nan 8.360 nan 0.000 0.521 90 D N 0.206 120.687 120.400 0.135 0.000 2.355 90 D HA -0.021 4.620 4.640 0.001 0.000 0.218 90 D C -0.052 176.417 176.300 0.280 0.000 1.004 90 D CA 0.442 54.595 54.000 0.255 0.000 0.880 90 D CB -0.073 40.923 40.800 0.326 0.000 0.911 90 D HN 0.034 nan 8.370 nan 0.000 0.528 91 T N 1.468 116.123 114.554 0.170 0.000 2.829 91 T HA 0.416 4.767 4.350 0.001 0.000 0.293 91 T C 0.251 175.036 174.700 0.141 0.000 0.970 91 T CA 0.127 62.319 62.100 0.153 0.000 1.168 91 T CB 0.731 69.653 68.868 0.089 0.000 0.911 91 T HN 0.182 nan 8.240 nan 0.000 0.535 92 A N 3.875 126.802 122.820 0.179 0.000 2.452 92 A HA 0.611 4.932 4.320 0.001 0.000 0.294 92 A C -1.243 176.380 177.584 0.066 0.000 1.010 92 A CA -1.001 51.062 52.037 0.044 0.000 0.613 92 A CB 0.770 19.681 19.000 -0.148 0.000 1.363 92 A HN 0.677 nan 8.150 nan 0.000 0.463 93 M N 1.065 120.643 119.600 -0.036 0.000 2.144 93 M HA 0.659 5.140 4.480 0.001 0.000 0.356 93 M C -1.831 174.364 176.300 -0.174 0.000 1.217 93 M CA -0.012 55.247 55.300 -0.067 0.000 1.087 93 M CB -0.184 32.341 32.600 -0.125 0.000 1.609 93 M HN 0.461 nan 8.290 nan 0.000 0.467 94 Y N 5.037 125.290 120.300 -0.079 0.000 2.328 94 Y HA 0.483 5.034 4.550 0.001 0.000 0.337 94 Y C -1.229 174.756 175.900 0.142 0.000 1.008 94 Y CA -0.056 58.111 58.100 0.112 0.000 1.129 94 Y CB 0.860 39.380 38.460 0.101 0.000 1.185 94 Y HN 0.573 nan 8.280 nan 0.000 0.476 95 Y N 1.692 122.290 120.300 0.497 0.000 2.429 95 Y HA 0.523 5.074 4.550 0.002 0.000 0.342 95 Y C 0.037 176.026 175.900 0.148 0.000 1.004 95 Y CA -1.277 57.036 58.100 0.355 0.000 1.075 95 Y CB 1.291 39.968 38.460 0.361 0.000 1.214 95 Y HN 0.652 nan 8.280 nan 0.000 0.455 96 c N 0.902 119.485 118.600 -0.029 0.000 2.364 96 c HA 1.004 5.575 4.570 0.001 0.000 0.356 96 c C 0.153 174.131 174.090 -0.188 0.000 1.201 96 c CA -0.787 55.232 56.329 -0.516 0.000 2.227 96 c CB 0.148 42.165 42.510 -0.821 0.000 2.387 96 c HN 0.972 nan 8.230 nan 0.000 0.546 97 A N 2.181 124.897 122.820 -0.173 0.000 2.587 97 A HA 0.922 5.243 4.320 0.001 0.000 0.293 97 A C -0.878 176.776 177.584 0.116 0.000 1.087 97 A CA -0.656 51.302 52.037 -0.132 0.000 0.692 97 A CB 1.529 20.232 19.000 -0.496 0.000 1.291 97 A HN 1.007 nan 8.150 nan 0.000 0.407 98 R N 0.315 120.868 120.500 0.089 0.000 2.744 98 R HA 0.621 4.962 4.340 0.001 0.000 0.279 98 R C 0.009 176.392 176.300 0.139 0.000 0.977 98 R CA -0.052 56.105 56.100 0.095 0.000 0.906 98 R CB 2.145 32.273 30.300 -0.287 0.000 1.197 98 R HN 1.090 nan 8.270 nan 0.000 0.463 99 G N 1.146 110.065 108.800 0.198 0.000 2.557 99 G HA2 0.528 4.489 3.960 0.001 0.000 0.302 99 G HA3 0.528 4.489 3.960 0.001 0.000 0.302 99 G C -1.163 173.814 174.900 0.128 0.000 1.311 99 G CA -0.548 44.634 45.100 0.137 0.000 1.030 99 G HN 0.517 nan 8.290 nan 0.000 0.509 100 R N -1.156 119.392 120.500 0.080 0.000 2.522 100 R HA 0.495 4.836 4.340 0.001 0.000 0.273 100 R C 0.530 176.835 176.300 0.009 0.000 1.133 100 R CA 0.577 56.722 56.100 0.076 0.000 0.969 100 R CB 1.006 31.339 30.300 0.054 0.000 1.235 100 R HN 1.636 nan 8.270 nan 0.000 0.433 101 G N 2.856 111.622 108.800 -0.057 0.000 2.565 101 G HA2 -0.401 3.560 3.960 0.001 0.000 0.295 101 G HA3 -0.401 3.560 3.960 0.001 0.000 0.295 101 G C -0.017 174.706 174.900 -0.294 0.000 1.165 101 G CA 0.797 45.780 45.100 -0.194 0.000 0.977 101 G HN 0.645 nan 8.290 nan 0.000 0.546 102 Y N 0.268 120.591 120.300 0.037 0.000 2.467 102 Y HA 0.496 5.047 4.550 0.001 0.000 0.250 102 Y C 1.420 177.376 175.900 0.093 0.000 1.155 102 Y CA 0.085 58.222 58.100 0.061 0.000 1.249 102 Y CB 0.794 39.278 38.460 0.040 0.000 1.146 102 Y HN 0.288 nan 8.280 nan 0.000 0.524 103 V N 0.594 120.600 119.914 0.153 0.000 2.488 103 V HA -0.091 4.030 4.120 0.001 0.000 0.277 103 V C 0.393 176.516 176.094 0.048 0.000 1.046 103 V CA -0.512 61.831 62.300 0.072 0.000 0.986 103 V CB 0.565 32.396 31.823 0.013 0.000 0.989 103 V HN 0.434 nan 8.190 nan 0.000 0.475 104 W N 3.677 124.665 121.300 -0.520 0.000 2.379 104 W HA 0.046 4.706 4.660 0.001 0.000 0.307 104 W C 1.098 177.075 176.519 -0.903 0.000 1.200 104 W CA 0.459 57.221 57.345 -0.972 0.000 1.297 104 W CB -0.370 27.958 29.460 -1.886 0.000 1.140 104 W HN 0.508 nan 8.180 nan 0.000 0.507 105 F N -0.547 119.339 119.950 -0.106 0.000 2.366 105 F HA 0.526 5.055 4.527 0.002 0.000 0.328 105 F C 1.086 176.864 175.800 -0.037 0.000 1.180 105 F CA -0.406 57.442 58.000 -0.254 0.000 1.232 105 F CB -0.135 38.612 39.000 -0.423 0.000 1.513 105 F HN -0.174 nan 8.300 nan 0.000 0.540 106 A N 0.738 123.574 122.820 0.027 0.000 1.984 106 A HA 0.129 4.450 4.320 0.001 0.000 0.214 106 A C -0.170 177.223 177.584 -0.318 0.000 1.173 106 A CA 0.897 52.840 52.037 -0.157 0.000 0.673 106 A CB -0.061 18.750 19.000 -0.315 0.000 0.830 106 A HN 0.507 nan 8.150 nan 0.000 0.453 107 Y N -2.311 118.051 120.300 0.103 0.000 2.391 107 Y HA 0.521 5.072 4.550 0.001 0.000 0.341 107 Y C -1.010 174.967 175.900 0.128 0.000 0.965 107 Y CA -1.108 57.071 58.100 0.132 0.000 1.067 107 Y CB 1.225 39.651 38.460 -0.056 0.000 1.199 107 Y HN 0.270 nan 8.280 nan 0.000 0.450 108 W N 0.952 122.334 121.300 0.137 0.000 2.761 108 W HA 0.723 5.383 4.660 0.001 0.000 0.340 108 W C 0.384 176.985 176.519 0.137 0.000 1.072 108 W CA -1.294 56.101 57.345 0.084 0.000 1.215 108 W CB 1.390 30.807 29.460 -0.071 0.000 1.420 108 W HN 0.692 nan 8.180 nan 0.000 0.519 109 G N 0.586 109.636 108.800 0.417 0.000 2.535 109 G HA2 0.178 4.139 3.960 0.001 0.000 0.282 109 G HA3 0.178 4.139 3.960 0.001 0.000 0.282 109 G C 0.354 175.519 174.900 0.441 0.000 1.350 109 G CA -0.258 45.046 45.100 0.339 0.000 1.039 109 G HN 0.416 nan 8.290 nan 0.000 0.509 110 Q N -0.507 119.479 119.800 0.309 0.000 2.354 110 Q HA 0.208 4.549 4.340 0.001 0.000 0.203 110 Q C 1.251 177.384 176.000 0.222 0.000 0.933 110 Q CA 0.844 56.813 55.803 0.277 0.000 0.901 110 Q CB 0.183 29.016 28.738 0.159 0.000 1.007 110 Q HN 1.169 nan 8.270 nan 0.000 0.495 111 G N 0.694 109.555 108.800 0.101 0.000 2.692 111 G HA2 -0.161 3.799 3.960 0.001 0.000 0.686 111 G HA3 -0.161 3.799 3.960 0.001 0.000 0.686 111 G C -0.794 174.063 174.900 -0.072 0.000 1.243 111 G CA -0.091 44.854 45.100 -0.258 0.000 0.782 111 G HN 0.114 nan 8.290 nan 0.000 0.625 112 T N 0.727 115.267 114.554 -0.023 0.000 2.921 112 T HA 0.706 5.057 4.350 0.001 0.000 0.297 112 T C 0.280 175.015 174.700 0.059 0.000 1.013 112 T CA 0.390 62.513 62.100 0.037 0.000 0.990 112 T CB 1.194 70.109 68.868 0.078 0.000 1.023 112 T HN 0.999 nan 8.240 nan 0.000 0.447 113 T N 3.898 118.477 114.554 0.041 0.000 2.817 113 T HA 0.503 4.853 4.350 0.001 0.000 0.293 113 T C -0.226 174.514 174.700 0.066 0.000 0.964 113 T CA -0.440 61.703 62.100 0.072 0.000 1.085 113 T CB 0.943 69.837 68.868 0.042 0.000 0.921 113 T HN 0.445 nan 8.240 nan 0.000 0.502 114 V N 4.260 124.250 119.914 0.126 0.000 2.384 114 V HA 0.403 4.524 4.120 0.001 0.000 0.287 114 V C 0.199 176.341 176.094 0.081 0.000 1.020 114 V CA -0.662 61.664 62.300 0.044 0.000 0.850 114 V CB 1.674 33.453 31.823 -0.073 0.000 0.987 114 V HN 0.980 nan 8.190 nan 0.000 0.436 115 T N 4.733 119.308 114.554 0.036 0.000 2.791 115 T HA 0.479 4.830 4.350 0.001 0.000 0.288 115 T C -0.282 174.433 174.700 0.026 0.000 0.999 115 T CA -0.354 61.770 62.100 0.040 0.000 0.952 115 T CB 1.396 70.281 68.868 0.028 0.000 0.938 115 T HN 0.308 nan 8.240 nan 0.000 0.444 116 V N 4.216 124.153 119.914 0.038 0.000 2.383 116 V HA 0.437 4.558 4.120 0.001 0.000 0.275 116 V C 0.900 177.008 176.094 0.023 0.000 1.036 116 V CA -0.538 61.779 62.300 0.028 0.000 0.889 116 V CB 1.049 32.897 31.823 0.042 0.000 0.985 116 V HN 1.068 nan 8.190 nan 0.000 0.459 117 S N 3.646 119.355 115.700 0.014 0.000 2.337 117 S HA 0.571 5.042 4.470 0.001 0.000 0.258 117 S C 0.703 175.310 174.600 0.011 0.000 1.178 117 S CA 0.285 58.492 58.200 0.012 0.000 1.023 117 S CB 0.747 63.951 63.200 0.007 0.000 1.136 117 S HN 1.338 nan 8.310 nan 0.000 0.458 118 S N 0.000 115.705 115.700 0.008 0.000 2.498 118 S HA 0.000 4.471 4.470 0.001 0.000 0.327 118 S CA 0.000 58.204 58.200 0.007 0.000 1.107 118 S CB 0.000 63.203 63.200 0.004 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517