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 2z6k_1_D DATA FIRST_RESID 2 DATA SEQUENCE VDMMDLPRSR INAGMLAQFI DKPVCFVGRL EKIHPTGKMF ILSDGEGKNG DATA SEQUENCE TIELMEPLDE EISGIVEVVG RVTAKATILC TSYVQFKEDS HPFDLGLYNE DATA SEQUENCE AVKIIHDFPQ FYPLGIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.104 176.094 0.017 0.000 1.182 2 V CA 0.000 62.310 62.300 0.017 0.000 1.235 2 V CB 0.000 31.833 31.823 0.017 0.000 1.184 3 D N 4.240 124.652 120.400 0.021 0.000 4.693 3 D HA -0.160 4.482 4.640 0.003 0.000 0.242 3 D C 0.139 176.458 176.300 0.030 0.000 1.084 3 D CA 1.110 55.127 54.000 0.027 0.000 1.227 3 D CB -0.021 40.795 40.800 0.026 0.000 0.779 3 D HN 0.882 nan 8.370 nan 0.000 0.380 4 M N 4.339 123.961 119.600 0.036 0.000 2.505 4 M HA 0.102 4.584 4.480 0.003 0.000 0.230 4 M C 2.095 178.421 176.300 0.043 0.000 1.153 4 M CA -0.150 55.174 55.300 0.040 0.000 0.997 4 M CB 0.171 32.799 32.600 0.046 0.000 1.606 4 M HN 0.367 nan 8.290 nan 0.000 0.481 5 M N 0.152 119.776 119.600 0.041 0.000 2.435 5 M HA -0.162 4.320 4.480 0.003 0.000 0.262 5 M C 0.760 177.081 176.300 0.035 0.000 1.065 5 M CA 1.393 56.717 55.300 0.040 0.000 1.076 5 M CB -1.331 31.291 32.600 0.037 0.000 1.403 5 M HN 0.354 nan 8.290 nan 0.000 0.454 6 D N -0.169 120.250 120.400 0.032 0.000 2.328 6 D HA 0.288 4.929 4.640 0.003 0.000 0.221 6 D C 0.176 176.494 176.300 0.029 0.000 1.072 6 D CA 0.110 54.127 54.000 0.027 0.000 0.850 6 D CB 0.019 40.833 40.800 0.023 0.000 0.922 6 D HN 0.242 nan 8.370 nan 0.000 0.516 7 L N -0.471 120.774 121.223 0.036 0.000 2.393 7 L HA 0.523 4.865 4.340 0.003 0.000 0.260 7 L C -2.540 174.361 176.870 0.051 0.000 1.002 7 L CA -2.605 52.260 54.840 0.041 0.000 0.818 7 L CB 2.393 44.479 42.059 0.045 0.000 1.369 7 L HN -0.305 nan 8.230 nan 0.000 0.412 8 P HA 0.241 nan 4.420 nan 0.000 0.271 8 P C -1.274 176.078 177.300 0.086 0.000 1.216 8 P CA -0.263 62.877 63.100 0.068 0.000 0.776 8 P CB 0.478 32.217 31.700 0.066 0.000 0.881 9 R N 1.454 122.012 120.500 0.096 0.000 2.409 9 R HA 0.411 4.753 4.340 0.003 0.000 0.313 9 R C -0.311 176.056 176.300 0.112 0.000 0.953 9 R CA -0.421 55.741 56.100 0.103 0.000 0.849 9 R CB 1.215 31.572 30.300 0.094 0.000 1.171 9 R HN 0.354 nan 8.270 nan 0.000 0.458 10 S N 2.344 118.106 115.700 0.103 0.000 2.531 10 S HA 0.173 4.645 4.470 0.003 0.000 0.279 10 S C 0.127 174.740 174.600 0.022 0.000 1.305 10 S CA -0.256 57.987 58.200 0.073 0.000 1.058 10 S CB 0.412 63.654 63.200 0.069 0.000 0.899 10 S HN 0.343 nan 8.310 nan 0.000 0.493 11 R N 2.894 123.447 120.500 0.088 0.000 2.267 11 R HA 0.443 4.785 4.340 0.003 0.000 0.319 11 R C 0.036 176.347 176.300 0.018 0.000 1.067 11 R CA -0.017 56.132 56.100 0.082 0.000 0.936 11 R CB 0.098 30.459 30.300 0.101 0.000 1.006 11 R HN 0.604 nan 8.270 nan 0.000 0.452 12 I N -0.371 120.157 120.570 -0.069 0.000 3.174 12 I HA 0.534 4.706 4.170 0.003 0.000 0.313 12 I C -0.788 175.263 176.117 -0.110 0.000 1.155 12 I CA -1.471 59.719 61.300 -0.184 0.000 0.977 12 I CB 2.269 40.089 38.000 -0.299 0.000 1.248 12 I HN 0.418 nan 8.210 nan 0.000 0.453 13 N N 1.884 120.525 118.700 -0.099 0.000 2.563 13 N HA 0.614 5.356 4.740 0.003 0.000 0.288 13 N C 0.629 176.320 175.510 0.302 0.000 1.246 13 N CA -0.305 52.729 53.050 -0.026 0.000 0.946 13 N CB 1.031 39.477 38.487 -0.069 0.000 1.213 13 N HN 0.823 nan 8.380 nan 0.000 0.578 14 A N -0.056 123.052 122.820 0.479 0.000 1.873 14 A HA -0.036 4.286 4.320 0.003 0.000 0.218 14 A C 1.953 179.627 177.584 0.151 0.000 1.193 14 A CA 2.108 54.355 52.037 0.349 0.000 0.629 14 A CB -1.894 17.271 19.000 0.275 0.000 0.826 14 A HN 0.846 nan 8.150 nan 0.000 0.447 15 G N -1.301 107.561 108.800 0.104 0.000 2.615 15 G HA2 -0.098 3.863 3.960 0.003 0.000 0.213 15 G HA3 -0.098 3.863 3.960 0.003 0.000 0.213 15 G C 1.272 176.212 174.900 0.068 0.000 1.135 15 G CA 1.078 46.216 45.100 0.063 0.000 0.772 15 G HN 0.538 nan 8.290 nan 0.000 0.542 16 M N -0.595 119.057 119.600 0.087 0.000 2.337 16 M HA 0.329 4.811 4.480 0.003 0.000 0.256 16 M C 2.018 178.465 176.300 0.245 0.000 1.075 16 M CA -0.100 55.289 55.300 0.148 0.000 1.024 16 M CB 0.228 32.863 32.600 0.059 0.000 1.429 16 M HN 0.086 nan 8.290 nan 0.000 0.497 17 L N 0.597 121.908 121.223 0.147 0.000 2.013 17 L HA -0.246 4.095 4.340 0.003 0.000 0.212 17 L C 2.883 179.839 176.870 0.144 0.000 1.073 17 L CA 1.655 56.572 54.840 0.128 0.000 0.753 17 L CB -0.904 41.171 42.059 0.025 0.000 0.890 17 L HN 0.374 nan 8.230 nan 0.000 0.432 18 A N -0.182 122.696 122.820 0.097 0.000 1.915 18 A HA -0.326 3.996 4.320 0.003 0.000 0.220 18 A C 2.134 179.758 177.584 0.066 0.000 1.198 18 A CA 2.294 54.369 52.037 0.063 0.000 0.647 18 A CB -0.630 18.395 19.000 0.042 0.000 0.825 18 A HN 0.601 nan 8.150 nan 0.000 0.456 19 Q N -2.337 117.529 119.800 0.109 0.000 2.435 19 Q HA 0.109 4.451 4.340 0.003 0.000 0.207 19 Q C -0.006 175.885 176.000 -0.181 0.000 0.956 19 Q CA 0.494 56.284 55.803 -0.021 0.000 0.917 19 Q CB 0.056 28.783 28.738 -0.017 0.000 0.997 19 Q HN 0.697 nan 8.270 nan 0.000 0.497 20 F N 0.505 120.470 119.950 0.024 0.000 2.923 20 F HA 0.246 4.775 4.527 0.003 0.000 0.314 20 F C -0.018 175.791 175.800 0.016 0.000 1.196 20 F CA -0.694 57.326 58.000 0.032 0.000 1.320 20 F CB 0.581 39.614 39.000 0.054 0.000 0.953 20 F HN -0.061 nan 8.300 nan 0.000 0.505 21 I N 1.074 121.694 120.570 0.082 0.000 2.618 21 I HA -0.045 4.127 4.170 0.003 0.000 0.284 21 I C 1.102 177.245 176.117 0.044 0.000 1.146 21 I CA 0.611 61.942 61.300 0.052 0.000 1.425 21 I CB 0.155 38.164 38.000 0.015 0.000 1.383 21 I HN 0.315 nan 8.210 nan 0.000 0.562 22 D N 3.051 123.477 120.400 0.043 0.000 3.077 22 D HA -0.177 4.465 4.640 0.003 0.000 0.217 22 D C 0.031 176.367 176.300 0.060 0.000 1.162 22 D CA 1.235 55.257 54.000 0.036 0.000 0.943 22 D CB -0.169 40.641 40.800 0.017 0.000 1.122 22 D HN 0.395 nan 8.370 nan 0.000 0.413 23 K N 0.288 120.754 120.400 0.110 0.000 2.130 23 K HA 0.514 4.835 4.320 0.003 0.000 0.268 23 K C -2.503 174.189 176.600 0.153 0.000 0.983 23 K CA -1.739 54.647 56.287 0.164 0.000 0.893 23 K CB 1.136 33.820 32.500 0.307 0.000 1.066 23 K HN 0.059 nan 8.250 nan 0.000 0.450 24 P HA 0.111 nan 4.420 nan 0.000 0.282 24 P C -0.551 176.816 177.300 0.113 0.000 1.262 24 P CA -0.429 62.733 63.100 0.104 0.000 0.773 24 P CB 0.805 32.557 31.700 0.088 0.000 0.879 25 V N 1.362 121.324 119.914 0.081 0.000 3.160 25 V HA 0.735 4.856 4.120 0.003 0.000 0.310 25 V C -1.245 174.897 176.094 0.079 0.000 1.181 25 V CA -1.040 61.293 62.300 0.055 0.000 1.047 25 V CB 2.110 33.936 31.823 0.005 0.000 1.068 25 V HN 0.623 nan 8.190 nan 0.000 0.441 26 C N 2.499 121.854 119.300 0.092 0.000 2.396 26 C HA 0.838 5.299 4.460 0.003 0.000 0.321 26 C C -1.107 173.988 174.990 0.174 0.000 1.233 26 C CA -0.497 58.597 59.018 0.126 0.000 1.440 26 C CB 0.316 28.129 27.740 0.122 0.000 2.110 26 C HN 0.937 nan 8.230 nan 0.000 0.473 27 F N 5.781 125.730 119.950 -0.002 0.000 2.539 27 F HA 0.669 5.197 4.527 0.002 0.000 0.328 27 F C -0.734 175.027 175.800 -0.064 0.000 1.148 27 F CA -0.471 57.523 58.000 -0.009 0.000 0.940 27 F CB 1.548 40.537 39.000 -0.019 0.000 1.194 27 F HN 0.394 nan 8.300 nan 0.000 0.438 28 V N 5.530 125.170 119.914 -0.456 0.000 2.398 28 V HA 0.918 5.040 4.120 0.003 0.000 0.286 28 V C 0.157 175.923 176.094 -0.547 0.000 1.026 28 V CA -0.223 61.746 62.300 -0.553 0.000 0.868 28 V CB 0.934 32.228 31.823 -0.881 0.000 0.982 28 V HN 0.984 nan 8.190 nan 0.000 0.443 29 G N 3.720 112.328 108.800 -0.320 0.000 2.623 29 G HA2 0.557 4.519 3.960 0.003 0.000 0.290 29 G HA3 0.557 4.519 3.960 0.003 0.000 0.290 29 G C -1.554 173.305 174.900 -0.069 0.000 1.437 29 G CA -0.989 44.037 45.100 -0.123 0.000 0.798 29 G HN 0.627 nan 8.290 nan 0.000 0.488 30 R N 0.469 120.973 120.500 0.005 0.000 2.254 30 R HA 0.424 4.766 4.340 0.003 0.000 0.318 30 R C -0.387 175.939 176.300 0.042 0.000 1.031 30 R CA -0.724 55.382 56.100 0.010 0.000 0.905 30 R CB 0.956 31.274 30.300 0.030 0.000 1.050 30 R HN 0.433 nan 8.270 nan 0.000 0.456 31 L N 5.254 126.476 121.223 -0.001 0.000 2.615 31 L HA -0.023 4.319 4.340 0.003 0.000 0.271 31 L C 0.416 177.296 176.870 0.015 0.000 1.183 31 L CA 0.872 55.702 54.840 -0.017 0.000 0.933 31 L CB 0.352 42.335 42.059 -0.127 0.000 1.199 31 L HN 0.741 nan 8.230 nan 0.000 0.487 32 E N 4.763 124.999 120.200 0.061 0.000 3.227 32 E HA 0.122 4.473 4.350 0.003 0.000 0.455 32 E C -0.208 176.420 176.600 0.047 0.000 0.292 32 E CA -0.032 56.402 56.400 0.057 0.000 2.635 32 E CB -0.155 29.591 29.700 0.077 0.000 2.232 32 E HN 0.665 nan 8.360 nan 0.000 0.443 33 K N 1.124 121.567 120.400 0.072 0.000 2.174 33 K HA 0.503 4.824 4.320 0.003 0.000 0.275 33 K C 0.181 176.855 176.600 0.124 0.000 1.015 33 K CA -0.298 56.032 56.287 0.072 0.000 0.933 33 K CB 0.929 33.470 32.500 0.069 0.000 1.025 33 K HN 0.107 nan 8.250 nan 0.000 0.463 34 I N 1.515 122.143 120.570 0.096 0.000 2.713 34 I HA 0.103 4.275 4.170 0.003 0.000 0.300 34 I C 0.303 176.513 176.117 0.156 0.000 1.009 34 I CA -0.911 60.486 61.300 0.160 0.000 1.305 34 I CB 0.720 38.768 38.000 0.080 0.000 1.430 34 I HN 0.695 nan 8.210 nan 0.000 0.546 35 H N 5.596 124.720 119.070 0.090 0.000 2.502 35 H HA 0.248 4.806 4.556 0.003 0.000 0.327 35 H C -1.981 173.368 175.328 0.036 0.000 1.099 35 H CA -1.463 54.614 56.048 0.048 0.000 1.323 35 H CB 1.388 31.169 29.762 0.033 0.000 1.450 35 H HN 0.236 nan 8.280 nan 0.000 0.502 36 P HA -0.282 nan 4.420 nan 0.000 0.226 36 P C 0.828 178.019 177.300 -0.180 0.000 1.154 36 P CA 2.701 65.584 63.100 -0.362 0.000 0.901 36 P CB -0.073 31.355 31.700 -0.453 0.000 0.788 37 T N -5.487 108.998 114.554 -0.114 0.000 3.235 37 T HA 0.400 4.752 4.350 0.003 0.000 0.251 37 T C 1.197 175.957 174.700 0.100 0.000 1.060 37 T CA 0.134 62.265 62.100 0.052 0.000 0.949 37 T CB -1.002 67.938 68.868 0.120 0.000 1.020 37 T HN 0.316 nan 8.240 nan 0.000 0.564 38 G N 1.941 110.807 108.800 0.110 0.000 2.390 38 G HA2 -0.290 3.672 3.960 0.003 0.000 0.299 38 G HA3 -0.290 3.672 3.960 0.003 0.000 0.299 38 G C 0.640 175.607 174.900 0.113 0.000 1.002 38 G CA 0.728 45.895 45.100 0.112 0.000 0.979 38 G HN 0.570 nan 8.290 nan 0.000 0.513 39 K N -1.399 119.076 120.400 0.125 0.000 2.403 39 K HA 0.272 4.593 4.320 0.003 0.000 0.199 39 K C 1.064 177.650 176.600 -0.022 0.000 1.199 39 K CA 0.143 56.454 56.287 0.041 0.000 0.924 39 K CB 0.397 32.906 32.500 0.016 0.000 1.137 39 K HN 0.455 nan 8.250 nan 0.000 0.510 40 M N 1.609 121.209 119.600 0.001 0.000 2.383 40 M HA 0.382 4.863 4.480 0.003 0.000 0.325 40 M C -1.662 174.671 176.300 0.054 0.000 1.092 40 M CA -0.757 54.480 55.300 -0.106 0.000 0.961 40 M CB 1.236 33.730 32.600 -0.178 0.000 1.672 40 M HN 0.023 nan 8.290 nan 0.000 0.438 41 F N 3.458 123.397 119.950 -0.018 0.000 2.715 41 F HA 0.792 5.321 4.527 0.003 0.000 0.318 41 F C -1.890 173.902 175.800 -0.013 0.000 1.141 41 F CA -1.365 56.637 58.000 0.004 0.000 0.950 41 F CB 0.857 39.863 39.000 0.011 0.000 1.374 41 F HN 0.347 nan 8.300 nan 0.000 0.477 42 I N 2.801 123.617 120.570 0.411 0.000 2.603 42 I HA 0.587 4.759 4.170 0.003 0.000 0.300 42 I C -0.768 175.540 176.117 0.318 0.000 1.017 42 I CA -0.887 60.553 61.300 0.234 0.000 1.098 42 I CB 1.556 39.634 38.000 0.130 0.000 1.279 42 I HN 0.600 nan 8.210 nan 0.000 0.437 43 L N 3.851 125.225 121.223 0.251 0.000 2.401 43 L HA 0.529 4.871 4.340 0.003 0.000 0.266 43 L C -0.236 176.811 176.870 0.295 0.000 0.991 43 L CA -0.573 54.445 54.840 0.296 0.000 0.818 43 L CB 2.413 44.736 42.059 0.440 0.000 1.321 43 L HN 0.633 nan 8.230 nan 0.000 0.413 44 S N -0.827 115.003 115.700 0.216 0.000 2.454 44 S HA 0.522 4.994 4.470 0.003 0.000 0.306 44 S C -0.792 173.881 174.600 0.121 0.000 1.100 44 S CA -1.087 57.220 58.200 0.179 0.000 1.087 44 S CB 1.704 64.971 63.200 0.111 0.000 1.019 44 S HN 0.617 nan 8.310 nan 0.000 0.480 45 D N 1.689 122.155 120.400 0.109 0.000 2.414 45 D HA 0.272 4.914 4.640 0.003 0.000 0.259 45 D C 1.458 177.771 176.300 0.022 0.000 1.269 45 D CA -0.445 53.534 54.000 -0.034 0.000 1.028 45 D CB -0.406 40.358 40.800 -0.059 0.000 1.093 45 D HN 0.554 nan 8.370 nan 0.000 0.545 46 G N -1.446 107.371 108.800 0.028 0.000 2.653 46 G HA2 -0.175 3.787 3.960 0.003 0.000 0.212 46 G HA3 -0.175 3.787 3.960 0.003 0.000 0.212 46 G C 0.752 175.671 174.900 0.031 0.000 1.138 46 G CA 0.198 45.328 45.100 0.050 0.000 0.782 46 G HN 0.588 nan 8.290 nan 0.000 0.535 47 E N -0.854 119.363 120.200 0.030 0.000 2.548 47 E HA 0.301 4.653 4.350 0.003 0.000 0.206 47 E C 1.649 178.272 176.600 0.038 0.000 1.005 47 E CA 0.088 56.505 56.400 0.028 0.000 0.951 47 E CB 0.502 30.215 29.700 0.021 0.000 1.035 47 E HN 0.269 nan 8.360 nan 0.000 0.470 48 G N 2.291 111.120 108.800 0.048 0.000 2.189 48 G HA2 -0.357 3.605 3.960 0.003 0.000 0.267 48 G HA3 -0.357 3.605 3.960 0.003 0.000 0.267 48 G C 0.277 175.217 174.900 0.066 0.000 0.975 48 G CA 0.586 45.718 45.100 0.054 0.000 0.644 48 G HN 0.201 nan 8.290 nan 0.000 0.537 49 K N 0.307 120.753 120.400 0.077 0.000 2.168 49 K HA 0.414 4.736 4.320 0.003 0.000 0.258 49 K C 0.010 176.688 176.600 0.130 0.000 1.010 49 K CA -0.097 56.242 56.287 0.087 0.000 0.929 49 K CB 0.318 32.870 32.500 0.086 0.000 0.998 49 K HN 0.373 nan 8.250 nan 0.000 0.479 50 N N -0.485 118.277 118.700 0.103 0.000 2.361 50 N HA 0.399 5.141 4.740 0.003 0.000 0.302 50 N C -0.652 174.878 175.510 0.033 0.000 1.074 50 N CA -0.697 52.415 53.050 0.103 0.000 0.850 50 N CB 1.973 40.498 38.487 0.063 0.000 1.228 50 N HN 0.622 nan 8.380 nan 0.000 0.491 51 G N -0.450 108.315 108.800 -0.059 0.000 2.489 51 G HA2 0.572 4.534 3.960 0.003 0.000 0.327 51 G HA3 0.572 4.534 3.960 0.003 0.000 0.327 51 G C -0.958 173.787 174.900 -0.258 0.000 1.189 51 G CA -0.457 44.461 45.100 -0.303 0.000 0.962 51 G HN 0.377 nan 8.290 nan 0.000 0.486 52 T N 1.667 116.059 114.554 -0.270 0.000 2.779 52 T HA 0.424 4.776 4.350 0.003 0.000 0.280 52 T C -0.065 174.429 174.700 -0.343 0.000 0.987 52 T CA -0.308 61.645 62.100 -0.246 0.000 0.966 52 T CB 1.121 69.882 68.868 -0.178 0.000 0.933 52 T HN 0.205 nan 8.240 nan 0.000 0.442 53 I N 3.231 123.515 120.570 -0.477 0.000 2.353 53 I HA 0.330 4.502 4.170 0.003 0.000 0.293 53 I C 0.559 176.329 176.117 -0.578 0.000 0.992 53 I CA -0.691 60.236 61.300 -0.621 0.000 1.268 53 I CB 0.990 38.348 38.000 -1.069 0.000 1.387 53 I HN 0.670 nan 8.210 nan 0.000 0.478 54 E N 5.601 125.568 120.200 -0.387 0.000 2.145 54 E HA 0.415 4.766 4.350 0.003 0.000 0.262 54 E C -1.002 175.457 176.600 -0.235 0.000 0.883 54 E CA -0.851 55.379 56.400 -0.283 0.000 0.748 54 E CB 2.130 31.713 29.700 -0.194 0.000 1.140 54 E HN 0.244 nan 8.360 nan 0.000 0.417 55 L N 2.124 123.220 121.223 -0.211 0.000 2.456 55 L HA 0.258 4.599 4.340 0.003 0.000 0.257 55 L C 1.111 177.923 176.870 -0.097 0.000 1.162 55 L CA 0.416 55.169 54.840 -0.144 0.000 0.808 55 L CB 0.411 42.401 42.059 -0.115 0.000 1.136 55 L HN 0.663 nan 8.230 nan 0.000 0.466 56 M N 0.872 120.427 119.600 -0.075 0.000 2.493 56 M HA 0.163 4.645 4.480 0.003 0.000 0.244 56 M C -0.482 175.795 176.300 -0.037 0.000 1.182 56 M CA 0.188 55.458 55.300 -0.050 0.000 0.981 56 M CB 0.007 32.584 32.600 -0.039 0.000 1.551 56 M HN 0.484 nan 8.290 nan 0.000 0.476 57 E N -0.053 120.122 120.200 -0.042 0.000 2.392 57 E HA 0.536 4.888 4.350 0.003 0.000 0.269 57 E C -2.574 174.018 176.600 -0.013 0.000 0.924 57 E CA -1.941 54.442 56.400 -0.027 0.000 0.784 57 E CB 1.444 31.120 29.700 -0.039 0.000 1.292 57 E HN -0.093 nan 8.360 nan 0.000 0.447 58 P HA 0.242 nan 4.420 nan 0.000 0.276 58 P C -0.374 176.933 177.300 0.011 0.000 1.252 58 P CA -0.708 62.401 63.100 0.015 0.000 0.802 58 P CB 0.544 32.254 31.700 0.017 0.000 1.035 59 L N 1.825 123.062 121.223 0.024 0.000 2.439 59 L HA 0.190 4.532 4.340 0.003 0.000 0.261 59 L C 1.242 178.130 176.870 0.030 0.000 1.153 59 L CA 0.932 55.786 54.840 0.023 0.000 0.808 59 L CB -0.157 41.920 42.059 0.030 0.000 1.126 59 L HN 0.342 nan 8.230 nan 0.000 0.460 60 D N -0.108 120.321 120.400 0.049 0.000 2.716 60 D HA 0.073 4.715 4.640 0.003 0.000 0.273 60 D C -0.386 175.941 176.300 0.045 0.000 1.024 60 D CA 0.219 54.250 54.000 0.053 0.000 0.944 60 D CB 0.344 41.189 40.800 0.076 0.000 1.186 60 D HN 0.487 nan 8.370 nan 0.000 0.485 61 E N 1.356 121.585 120.200 0.048 0.000 5.278 61 E HA -0.156 4.195 4.350 0.003 0.000 0.173 61 E C -0.494 176.136 176.600 0.051 0.000 1.365 61 E CA 0.184 56.623 56.400 0.065 0.000 1.205 61 E CB -0.739 29.039 29.700 0.130 0.000 1.015 61 E HN 0.373 nan 8.360 nan 0.000 0.350 62 E N 2.484 122.698 120.200 0.023 0.000 2.343 62 E HA 0.483 4.834 4.350 0.003 0.000 0.269 62 E C 0.348 176.943 176.600 -0.009 0.000 1.047 62 E CA -0.398 56.002 56.400 -0.000 0.000 0.874 62 E CB 0.735 30.430 29.700 -0.009 0.000 1.033 62 E HN 0.416 nan 8.360 nan 0.000 0.409 63 I N -0.026 120.514 120.570 -0.050 0.000 2.785 63 I HA 0.677 4.849 4.170 0.003 0.000 0.302 63 I C -0.878 175.175 176.117 -0.107 0.000 1.069 63 I CA -0.833 60.422 61.300 -0.074 0.000 1.045 63 I CB 2.218 40.171 38.000 -0.079 0.000 1.236 63 I HN 0.507 nan 8.210 nan 0.000 0.429 64 S N 1.949 117.595 115.700 -0.089 0.000 2.552 64 S HA 0.876 5.348 4.470 0.003 0.000 0.272 64 S C -0.058 174.508 174.600 -0.057 0.000 1.150 64 S CA -0.192 57.965 58.200 -0.071 0.000 0.849 64 S CB 1.112 64.287 63.200 -0.042 0.000 1.113 64 S HN 2.216 nan 8.310 nan 0.000 0.458 65 G N 1.526 110.302 108.800 -0.041 0.000 2.523 65 G HA2 -0.163 3.799 3.960 0.003 0.000 0.271 65 G HA3 -0.163 3.799 3.960 0.003 0.000 0.271 65 G C -0.676 174.193 174.900 -0.051 0.000 1.146 65 G CA 0.051 45.137 45.100 -0.023 0.000 0.961 65 G HN 1.142 nan 8.290 nan 0.000 0.549 66 I N 1.862 122.391 120.570 -0.069 0.000 2.331 66 I HA 0.555 4.726 4.170 0.003 0.000 0.292 66 I C 0.627 176.567 176.117 -0.294 0.000 0.998 66 I CA -0.425 60.763 61.300 -0.187 0.000 1.267 66 I CB 0.762 38.628 38.000 -0.224 0.000 1.386 66 I HN 0.448 nan 8.210 nan 0.000 0.476 67 V N 5.657 125.373 119.914 -0.330 0.000 2.769 67 V HA 0.463 4.584 4.120 0.003 0.000 0.312 67 V C -0.004 175.833 176.094 -0.427 0.000 1.061 67 V CA -0.841 61.286 62.300 -0.288 0.000 0.931 67 V CB 2.653 34.447 31.823 -0.049 0.000 1.010 67 V HN 0.673 nan 8.190 nan 0.000 0.433 68 E N 2.077 122.052 120.200 -0.376 0.000 2.255 68 E HA 0.440 4.792 4.350 0.003 0.000 0.245 68 E C -1.534 175.064 176.600 -0.004 0.000 0.909 68 E CA -0.288 55.925 56.400 -0.312 0.000 0.747 68 E CB 1.870 31.309 29.700 -0.435 0.000 1.215 68 E HN 0.528 nan 8.360 nan 0.000 0.424 69 V N 4.167 124.144 119.914 0.105 0.000 2.583 69 V HA 0.201 4.322 4.120 0.003 0.000 0.287 69 V C 0.182 176.358 176.094 0.136 0.000 1.051 69 V CA -0.355 62.052 62.300 0.178 0.000 1.010 69 V CB 1.569 33.506 31.823 0.190 0.000 0.988 69 V HN 0.398 nan 8.190 nan 0.000 0.478 70 V N 4.181 124.171 119.914 0.126 0.000 2.581 70 V HA 1.024 5.145 4.120 0.003 0.000 0.303 70 V C 0.517 176.651 176.094 0.067 0.000 1.041 70 V CA 0.523 62.881 62.300 0.097 0.000 0.907 70 V CB 1.320 33.201 31.823 0.097 0.000 0.994 70 V HN 1.196 nan 8.190 nan 0.000 0.442 71 G N 3.665 112.496 108.800 0.051 0.000 2.343 71 G HA2 0.329 4.291 3.960 0.003 0.000 0.289 71 G HA3 0.329 4.291 3.960 0.003 0.000 0.289 71 G C -1.648 173.266 174.900 0.023 0.000 1.295 71 G CA -0.935 44.179 45.100 0.025 0.000 0.869 71 G HN 0.660 nan 8.290 nan 0.000 0.522 72 R N -0.412 120.093 120.500 0.008 0.000 2.514 72 R HA 0.636 4.978 4.340 0.003 0.000 0.301 72 R C -0.339 175.961 176.300 -0.000 0.000 0.962 72 R CA -0.611 55.501 56.100 0.019 0.000 0.882 72 R CB 1.766 32.077 30.300 0.019 0.000 1.143 72 R HN 0.398 nan 8.270 nan 0.000 0.452 73 V N 4.492 124.421 119.914 0.024 0.000 2.479 73 V HA 0.033 4.155 4.120 0.003 0.000 0.281 73 V C 0.973 177.067 176.094 -0.000 0.000 1.031 73 V CA -0.148 62.157 62.300 0.009 0.000 1.038 73 V CB 0.749 32.608 31.823 0.061 0.000 0.981 73 V HN 0.980 nan 8.190 nan 0.000 0.478 74 T N 3.001 117.538 114.554 -0.030 0.000 2.701 74 T HA 0.335 4.686 4.350 0.003 0.000 0.303 74 T C 1.479 176.166 174.700 -0.021 0.000 1.030 74 T CA 0.055 62.136 62.100 -0.031 0.000 1.010 74 T CB 1.014 69.851 68.868 -0.052 0.000 1.007 74 T HN 0.766 nan 8.240 nan 0.000 0.532 75 A N 1.072 123.879 122.820 -0.022 0.000 2.024 75 A HA -0.043 4.279 4.320 0.003 0.000 0.220 75 A C 2.016 179.588 177.584 -0.021 0.000 1.164 75 A CA 1.444 53.470 52.037 -0.018 0.000 0.643 75 A CB -0.590 18.399 19.000 -0.019 0.000 0.806 75 A HN 0.865 nan 8.150 nan 0.000 0.451 76 K N -1.597 118.785 120.400 -0.030 0.000 2.498 76 K HA 0.517 4.839 4.320 0.003 0.000 0.207 76 K C 0.342 176.918 176.600 -0.040 0.000 1.033 76 K CA 0.494 56.761 56.287 -0.033 0.000 1.138 76 K CB -0.751 31.725 32.500 -0.039 0.000 0.860 76 K HN 1.061 nan 8.250 nan 0.000 0.490 77 A N 0.655 123.453 122.820 -0.036 0.000 2.872 77 A HA -0.194 4.128 4.320 0.003 0.000 0.273 77 A C 0.497 178.029 177.584 -0.088 0.000 1.442 77 A CA 1.337 53.348 52.037 -0.043 0.000 0.801 77 A CB -2.685 16.300 19.000 -0.025 0.000 1.031 77 A HN 0.804 nan 8.150 nan 0.000 0.582 78 T N -2.375 112.119 114.554 -0.101 0.000 2.893 78 T HA 0.811 5.163 4.350 0.003 0.000 0.279 78 T C 0.122 174.729 174.700 -0.155 0.000 0.991 78 T CA -0.384 61.626 62.100 -0.150 0.000 0.950 78 T CB 1.463 70.243 68.868 -0.147 0.000 1.223 78 T HN 0.746 nan 8.240 nan 0.000 0.585 79 I N 1.542 121.993 120.570 -0.197 0.000 2.439 79 I HA 0.292 4.463 4.170 0.003 0.000 0.283 79 I C -0.885 175.137 176.117 -0.158 0.000 1.023 79 I CA -1.133 60.068 61.300 -0.164 0.000 1.100 79 I CB 1.832 39.718 38.000 -0.190 0.000 1.238 79 I HN 0.492 nan 8.210 nan 0.000 0.445 80 L N 8.079 129.237 121.223 -0.109 0.000 2.456 80 L HA 0.215 4.556 4.340 0.003 0.000 0.277 80 L C -0.051 176.769 176.870 -0.083 0.000 1.124 80 L CA 0.118 54.899 54.840 -0.099 0.000 0.880 80 L CB 0.428 42.446 42.059 -0.068 0.000 1.192 80 L HN 0.772 nan 8.230 nan 0.000 0.463 81 C N 4.915 124.151 119.300 -0.107 0.000 2.452 81 C HA 0.565 5.027 4.460 0.003 0.000 0.379 81 C C 1.772 176.737 174.990 -0.041 0.000 1.275 81 C CA 0.310 59.285 59.018 -0.073 0.000 2.056 81 C CB 0.181 27.854 27.740 -0.112 0.000 2.506 81 C HN 1.048 nan 8.230 nan 0.000 0.560 82 T N 2.313 116.869 114.554 0.003 0.000 3.044 82 T HA 0.264 4.615 4.350 0.003 0.000 0.237 82 T C 0.654 175.386 174.700 0.054 0.000 1.001 82 T CA 0.887 62.998 62.100 0.020 0.000 1.160 82 T CB -0.406 68.480 68.868 0.029 0.000 0.889 82 T HN 1.040 nan 8.240 nan 0.000 0.442 83 S N 0.104 115.867 115.700 0.104 0.000 2.740 83 S HA 0.774 5.246 4.470 0.003 0.000 0.300 83 S C -1.205 173.584 174.600 0.314 0.000 1.147 83 S CA -1.020 57.303 58.200 0.204 0.000 0.871 83 S CB 1.702 65.001 63.200 0.165 0.000 1.173 83 S HN 0.984 nan 8.310 nan 0.000 0.510 84 Y N -2.377 117.957 120.300 0.057 0.000 2.641 84 Y HA 0.753 5.305 4.550 0.003 0.000 0.333 84 Y C -2.215 173.714 175.900 0.048 0.000 1.174 84 Y CA -1.569 56.567 58.100 0.061 0.000 1.057 84 Y CB 0.837 39.357 38.460 0.099 0.000 1.322 84 Y HN 0.583 nan 8.280 nan 0.000 0.457 85 V N 2.163 121.946 119.914 -0.218 0.000 2.760 85 V HA 0.328 4.450 4.120 0.003 0.000 0.309 85 V C -0.873 175.078 176.094 -0.238 0.000 1.077 85 V CA -0.973 61.162 62.300 -0.274 0.000 0.910 85 V CB 1.849 33.662 31.823 -0.016 0.000 1.008 85 V HN 0.833 nan 8.190 nan 0.000 0.424 86 Q N 2.918 122.575 119.800 -0.239 0.000 2.288 86 Q HA 0.422 4.764 4.340 0.003 0.000 0.258 86 Q C -1.137 174.911 176.000 0.080 0.000 0.957 86 Q CA -0.341 55.397 55.803 -0.107 0.000 0.919 86 Q CB 1.036 29.704 28.738 -0.116 0.000 1.185 86 Q HN 0.553 nan 8.270 nan 0.000 0.408 87 F N 2.609 122.442 119.950 -0.194 0.000 2.472 87 F HA 0.122 4.651 4.527 0.003 0.000 0.364 87 F C 0.781 176.506 175.800 -0.124 0.000 1.090 87 F CA -0.714 57.164 58.000 -0.204 0.000 1.188 87 F CB 0.468 39.263 39.000 -0.343 0.000 1.105 87 F HN 0.244 nan 8.300 nan 0.000 0.536 88 K N 3.342 123.740 120.400 -0.004 0.000 2.419 88 K HA -0.003 4.319 4.320 0.003 0.000 0.282 88 K C 0.367 176.983 176.600 0.027 0.000 1.056 88 K CA 0.445 56.728 56.287 -0.007 0.000 1.035 88 K CB 0.296 32.774 32.500 -0.038 0.000 0.921 88 K HN 0.621 nan 8.250 nan 0.000 0.472 89 E N 4.121 124.358 120.200 0.061 0.000 4.052 89 E HA 0.058 4.410 4.350 0.003 0.000 0.219 89 E C -1.764 174.885 176.600 0.082 0.000 1.166 89 E CA -0.335 56.126 56.400 0.103 0.000 1.338 89 E CB 0.246 30.020 29.700 0.122 0.000 1.212 89 E HN 0.624 nan 8.360 nan 0.000 0.432 90 D N -1.135 119.311 120.400 0.077 0.000 2.614 90 D HA -0.002 4.639 4.640 0.003 0.000 0.203 90 D C 0.135 176.457 176.300 0.038 0.000 1.312 90 D CA -0.625 53.397 54.000 0.037 0.000 0.889 90 D CB 0.883 41.694 40.800 0.018 0.000 1.615 90 D HN -0.002 nan 8.370 nan 0.000 0.567 91 S N 0.035 115.710 115.700 -0.042 0.000 2.597 91 S HA 0.116 4.588 4.470 0.003 0.000 0.224 91 S C -0.129 174.353 174.600 -0.196 0.000 0.955 91 S CA -0.255 57.869 58.200 -0.127 0.000 0.933 91 S CB -0.648 62.446 63.200 -0.177 0.000 0.788 91 S HN 0.541 nan 8.310 nan 0.000 0.488 92 H N 3.052 122.134 119.070 0.020 0.000 2.517 92 H HA 0.513 5.071 4.556 0.003 0.000 0.317 92 H C -2.691 172.669 175.328 0.053 0.000 1.080 92 H CA -1.709 54.355 56.048 0.027 0.000 1.301 92 H CB 0.690 30.466 29.762 0.024 0.000 1.425 92 H HN 0.223 nan 8.280 nan 0.000 0.471 93 P HA 0.065 nan 4.420 nan 0.000 0.293 93 P C -0.627 176.776 177.300 0.171 0.000 1.300 93 P CA -0.590 62.596 63.100 0.144 0.000 0.792 93 P CB 0.566 32.318 31.700 0.087 0.000 0.925 94 F N 3.460 123.456 119.950 0.075 0.000 2.541 94 F HA 0.087 4.615 4.527 0.003 0.000 0.378 94 F C 0.650 176.488 175.800 0.065 0.000 1.068 94 F CA 0.152 58.200 58.000 0.079 0.000 1.199 94 F CB 0.155 39.233 39.000 0.129 0.000 1.091 94 F HN 0.223 nan 8.300 nan 0.000 0.555 95 D N 6.133 126.240 120.400 -0.489 0.000 2.325 95 D HA 0.053 4.695 4.640 0.003 0.000 0.251 95 D C 0.426 176.460 176.300 -0.445 0.000 1.196 95 D CA -0.059 53.740 54.000 -0.335 0.000 0.866 95 D CB 1.178 41.831 40.800 -0.246 0.000 1.101 95 D HN 0.686 nan 8.370 nan 0.000 0.476 96 L N 4.100 125.279 121.223 -0.072 0.000 2.298 96 L HA 0.287 4.629 4.340 0.003 0.000 0.209 96 L C 2.185 179.116 176.870 0.102 0.000 1.084 96 L CA 1.178 56.093 54.840 0.124 0.000 0.816 96 L CB -0.168 42.002 42.059 0.185 0.000 0.967 96 L HN 0.594 nan 8.230 nan 0.000 0.460 97 G N -0.560 108.257 108.800 0.029 0.000 2.471 97 G HA2 -0.214 3.748 3.960 0.003 0.000 0.219 97 G HA3 -0.214 3.748 3.960 0.003 0.000 0.219 97 G C 1.475 176.373 174.900 -0.004 0.000 1.125 97 G CA 0.871 45.981 45.100 0.017 0.000 0.775 97 G HN 0.318 nan 8.290 nan 0.000 0.548 98 L N -0.482 120.721 121.223 -0.033 0.000 1.982 98 L HA 0.074 4.416 4.340 0.003 0.000 0.206 98 L C 2.454 179.314 176.870 -0.015 0.000 1.078 98 L CA 1.744 56.555 54.840 -0.049 0.000 0.749 98 L CB -0.941 41.057 42.059 -0.101 0.000 0.894 98 L HN 0.285 nan 8.230 nan 0.000 0.436 99 Y N 0.749 120.987 120.300 -0.104 0.000 2.108 99 Y HA -0.453 4.099 4.550 0.004 0.000 0.274 99 Y C 2.562 178.461 175.900 -0.002 0.000 1.229 99 Y CA 2.474 60.581 58.100 0.012 0.000 1.129 99 Y CB -0.737 37.846 38.460 0.205 0.000 0.946 99 Y HN 0.532 nan 8.280 nan 0.000 0.509 100 N N -0.241 118.454 118.700 -0.009 0.000 2.094 100 N HA -0.205 4.537 4.740 0.003 0.000 0.191 100 N C 1.618 177.028 175.510 -0.168 0.000 1.023 100 N CA 1.807 54.790 53.050 -0.112 0.000 0.857 100 N CB -0.186 38.289 38.487 -0.019 0.000 1.013 100 N HN 0.413 nan 8.380 nan 0.000 0.426 101 E N 0.155 120.288 120.200 -0.111 0.000 2.110 101 E HA -0.123 4.229 4.350 0.003 0.000 0.193 101 E C 1.967 178.496 176.600 -0.120 0.000 0.988 101 E CA 1.019 57.366 56.400 -0.089 0.000 0.804 101 E CB -0.633 29.037 29.700 -0.050 0.000 0.745 101 E HN 0.511 nan 8.360 nan 0.000 0.458 102 A N 1.211 123.922 122.820 -0.181 0.000 1.877 102 A HA -0.153 4.168 4.320 0.003 0.000 0.216 102 A C 2.660 180.081 177.584 -0.270 0.000 1.186 102 A CA 1.565 53.475 52.037 -0.211 0.000 0.620 102 A CB -0.820 18.036 19.000 -0.239 0.000 0.822 102 A HN 0.140 nan 8.150 nan 0.000 0.443 103 V N 0.174 119.843 119.914 -0.407 0.000 2.287 103 V HA -0.331 3.790 4.120 0.003 0.000 0.248 103 V C 2.498 178.513 176.094 -0.132 0.000 1.053 103 V CA 2.580 64.692 62.300 -0.314 0.000 1.027 103 V CB -0.695 30.887 31.823 -0.402 0.000 0.646 103 V HN 0.599 nan 8.190 nan 0.000 0.447 104 K N -0.405 119.911 120.400 -0.141 0.000 2.097 104 K HA -0.113 4.208 4.320 0.003 0.000 0.206 104 K C 1.898 178.492 176.600 -0.009 0.000 1.049 104 K CA 1.569 57.807 56.287 -0.082 0.000 0.933 104 K CB -0.270 32.186 32.500 -0.074 0.000 0.717 104 K HN 0.431 nan 8.250 nan 0.000 0.442 105 I N 0.483 121.053 120.570 -0.000 0.000 2.500 105 I HA -0.170 4.002 4.170 0.003 0.000 0.252 105 I C 1.957 178.140 176.117 0.109 0.000 1.142 105 I CA 0.755 62.107 61.300 0.086 0.000 1.451 105 I CB -0.083 37.986 38.000 0.115 0.000 1.093 105 I HN 0.060 nan 8.210 nan 0.000 0.430 106 I N 0.257 120.830 120.570 0.005 0.000 2.335 106 I HA -0.338 3.834 4.170 0.003 0.000 0.251 106 I C 2.331 178.441 176.117 -0.011 0.000 1.129 106 I CA 1.522 62.775 61.300 -0.079 0.000 1.402 106 I CB -0.410 37.428 38.000 -0.270 0.000 1.069 106 I HN 0.347 nan 8.210 nan 0.000 0.424 107 H N -1.068 117.976 119.070 -0.042 0.000 2.553 107 H HA 0.009 4.566 4.556 0.002 0.000 0.276 107 H C 1.254 176.525 175.328 -0.095 0.000 0.979 107 H CA 0.472 56.508 56.048 -0.022 0.000 1.268 107 H CB 0.275 30.036 29.762 -0.002 0.000 1.450 107 H HN 0.249 nan 8.280 nan 0.000 0.527 108 D N 0.307 120.663 120.400 -0.074 0.000 2.264 108 D HA -0.051 4.590 4.640 0.003 0.000 0.208 108 D C -0.195 175.633 176.300 -0.787 0.000 0.966 108 D CA 0.917 54.648 54.000 -0.448 0.000 0.864 108 D CB 0.051 40.512 40.800 -0.566 0.000 0.933 108 D HN 0.225 nan 8.370 nan 0.000 0.499 109 F N -0.313 119.697 119.950 0.101 0.000 2.646 109 F HA 0.242 4.770 4.527 0.002 0.000 0.336 109 F C -1.670 174.170 175.800 0.066 0.000 1.437 109 F CA -1.499 56.577 58.000 0.126 0.000 1.142 109 F CB 1.762 40.953 39.000 0.318 0.000 1.530 109 F HN -0.164 nan 8.300 nan 0.000 0.591 110 P HA -0.214 nan 4.420 nan 0.000 0.222 110 P C 1.228 178.529 177.300 0.001 0.000 1.147 110 P CA 1.243 64.366 63.100 0.039 0.000 0.790 110 P CB 0.264 31.953 31.700 -0.017 0.000 0.780 111 Q N -0.475 119.247 119.800 -0.130 0.000 2.378 111 Q HA -0.036 4.306 4.340 0.003 0.000 0.205 111 Q C 1.215 176.987 176.000 -0.380 0.000 0.954 111 Q CA 1.069 56.680 55.803 -0.320 0.000 0.901 111 Q CB -0.938 27.497 28.738 -0.505 0.000 0.981 111 Q HN 0.320 nan 8.270 nan 0.000 0.483 112 F N -0.938 119.096 119.950 0.140 0.000 2.678 112 F HA 0.303 4.831 4.527 0.002 0.000 0.305 112 F C -0.101 175.800 175.800 0.168 0.000 1.090 112 F CA -0.557 57.510 58.000 0.113 0.000 1.272 112 F CB 0.642 39.692 39.000 0.085 0.000 1.060 112 F HN -0.066 nan 8.300 nan 0.000 0.576 113 Y N 2.509 122.900 120.300 0.151 0.000 2.517 113 Y HA 0.337 4.888 4.550 0.003 0.000 0.346 113 Y C -2.878 173.040 175.900 0.030 0.000 1.113 113 Y CA -2.625 55.531 58.100 0.093 0.000 1.295 113 Y CB 0.921 39.440 38.460 0.100 0.000 1.094 113 Y HN -0.199 nan 8.280 nan 0.000 0.608 114 P HA 0.207 nan 4.420 nan 0.000 0.290 114 P C -0.918 176.383 177.300 0.001 0.000 1.276 114 P CA -0.541 62.560 63.100 0.002 0.000 0.808 114 P CB 2.107 33.789 31.700 -0.029 0.000 0.966 115 L N 3.655 124.898 121.223 0.033 0.000 2.363 115 L HA 0.481 4.822 4.340 0.003 0.000 0.286 115 L C 0.816 177.702 176.870 0.026 0.000 1.106 115 L CA 1.078 55.946 54.840 0.047 0.000 0.859 115 L CB -0.942 41.156 42.059 0.064 0.000 1.223 115 L HN 0.866 nan 8.230 nan 0.000 0.446 116 G N 4.169 112.979 108.800 0.016 0.000 2.804 116 G HA2 -0.256 3.706 3.960 0.003 0.000 0.230 116 G HA3 -0.256 3.706 3.960 0.003 0.000 0.230 116 G C -0.049 174.849 174.900 -0.004 0.000 1.386 116 G CA -0.260 44.846 45.100 0.009 0.000 0.875 116 G HN 1.288 nan 8.290 nan 0.000 0.557 117 I N -1.381 119.187 120.570 -0.003 0.000 2.576 117 I HA 0.529 4.701 4.170 0.003 0.000 0.288 117 I C 1.015 177.128 176.117 -0.007 0.000 1.126 117 I CA -0.688 60.608 61.300 -0.007 0.000 1.362 117 I CB 0.387 38.384 38.000 -0.004 0.000 1.419 117 I HN 0.747 nan 8.210 nan 0.000 0.533 118 V N 0.000 119.907 119.914 -0.012 0.000 2.409 118 V HA 0.000 4.122 4.120 0.003 0.000 0.244 118 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 118 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556