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 2z7a_1_B DATA FIRST_RESID 6 DATA SEQUENCE QSPALIASQS SWRCVQAHDR EGWLALMADD VVIEDPIGKS VTNPDGSGIK DATA SEQUENCE GKEAVGAFFD THIAANRLTV TCEETFPSSS PDEIAHILVL HSEFDGGFTS DATA SEQUENCE EVRGVFTYRV NKAGLITNMR GYWNLDMMTF G 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 6 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 6 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 7 S N 0.854 116.546 115.700 -0.013 0.000 2.573 7 S HA 0.224 4.632 4.470 -0.103 0.000 0.277 7 S C -1.826 172.760 174.600 -0.023 0.000 1.346 7 S CA -0.677 57.515 58.200 -0.012 0.000 1.034 7 S CB 0.570 63.769 63.200 -0.003 0.000 0.879 7 S HN 0.378 nan 8.310 nan 0.000 0.528 8 P HA -0.086 nan 4.420 nan 0.000 0.216 8 P C 1.611 178.891 177.300 -0.035 0.000 1.153 8 P CA 1.992 65.076 63.100 -0.027 0.000 0.858 8 P CB -0.285 31.406 31.700 -0.015 0.000 0.789 9 A N -0.718 122.094 122.820 -0.014 0.000 1.902 9 A HA -0.188 4.071 4.320 -0.103 0.000 0.217 9 A C 2.166 179.713 177.584 -0.061 0.000 1.181 9 A CA 1.636 53.670 52.037 -0.006 0.000 0.623 9 A CB -1.651 17.371 19.000 0.037 0.000 0.818 9 A HN 0.188 nan 8.150 nan 0.000 0.443 10 L N -0.804 120.389 121.223 -0.050 0.000 2.072 10 L HA -0.055 4.223 4.340 -0.103 0.000 0.205 10 L C 2.064 178.828 176.870 -0.176 0.000 1.079 10 L CA 1.531 56.328 54.840 -0.072 0.000 0.752 10 L CB -0.429 41.620 42.059 -0.017 0.000 0.906 10 L HN 0.267 nan 8.230 nan 0.000 0.436 11 I N 0.337 120.827 120.570 -0.134 0.000 2.179 11 I HA -0.240 3.868 4.170 -0.103 0.000 0.242 11 I C 2.638 178.627 176.117 -0.214 0.000 1.088 11 I CA 1.548 62.759 61.300 -0.149 0.000 1.357 11 I CB -1.353 36.592 38.000 -0.092 0.000 1.051 11 I HN 0.322 nan 8.210 nan 0.000 0.409 12 A N -0.014 122.688 122.820 -0.198 0.000 1.898 12 A HA -0.194 4.064 4.320 -0.103 0.000 0.216 12 A C 2.499 179.843 177.584 -0.400 0.000 1.181 12 A CA 2.188 54.096 52.037 -0.216 0.000 0.620 12 A CB -1.070 17.859 19.000 -0.119 0.000 0.819 12 A HN 0.505 nan 8.150 nan 0.000 0.442 13 S N 0.147 115.465 115.700 -0.637 0.000 2.359 13 S HA -0.288 4.120 4.470 -0.103 0.000 0.224 13 S C 2.002 175.523 174.600 -1.798 0.000 1.035 13 S CA 1.585 59.006 58.200 -1.298 0.000 1.018 13 S CB -0.618 61.707 63.200 -1.458 0.000 0.876 13 S HN 0.696 nan 8.310 nan 0.000 0.448 14 Q N 0.960 119.916 119.800 -1.408 0.000 2.079 14 Q HA 0.001 4.279 4.340 -0.103 0.000 0.200 14 Q C 2.511 178.207 176.000 -0.506 0.000 0.974 14 Q CA 1.415 56.555 55.803 -1.106 0.000 0.840 14 Q CB -0.282 28.146 28.738 -0.518 0.000 0.898 14 Q HN 0.557 nan 8.270 nan 0.000 0.430 15 S N 0.900 116.387 115.700 -0.356 0.000 2.382 15 S HA -0.175 4.234 4.470 -0.103 0.000 0.228 15 S C 2.151 176.708 174.600 -0.073 0.000 1.027 15 S CA 1.411 59.519 58.200 -0.153 0.000 0.991 15 S CB -0.298 62.833 63.200 -0.116 0.000 0.823 15 S HN 0.536 nan 8.310 nan 0.000 0.469 16 S N 0.866 116.463 115.700 -0.172 0.000 2.382 16 S HA -0.125 4.283 4.470 -0.103 0.000 0.228 16 S C 1.651 176.471 174.600 0.366 0.000 1.027 16 S CA 0.983 59.261 58.200 0.130 0.000 0.991 16 S CB -0.644 62.639 63.200 0.138 0.000 0.823 16 S HN 0.656 nan 8.310 nan 0.000 0.469 17 W N 2.050 123.445 121.300 0.159 0.000 2.379 17 W HA 0.178 4.772 4.660 -0.111 0.000 0.307 17 W C 2.776 179.350 176.519 0.093 0.000 1.200 17 W CA 0.310 57.716 57.345 0.101 0.000 1.297 17 W CB -1.468 27.994 29.460 0.003 0.000 1.140 17 W HN 0.387 nan 8.180 nan 0.000 0.507 18 R N 0.430 121.098 120.500 0.280 0.000 2.168 18 R HA -0.257 4.021 4.340 -0.103 0.000 0.242 18 R C 2.268 178.687 176.300 0.199 0.000 1.123 18 R CA 3.366 59.575 56.100 0.182 0.000 0.928 18 R CB -1.000 29.366 30.300 0.109 0.000 0.873 18 R HN 0.079 nan 8.270 nan 0.000 0.434 19 C N -0.590 118.858 119.300 0.247 0.000 2.422 19 C HA -0.034 4.364 4.460 -0.103 0.000 0.279 19 C C 2.650 177.810 174.990 0.282 0.000 1.305 19 C CA 0.457 59.652 59.018 0.296 0.000 1.757 19 C CB -0.634 27.359 27.740 0.422 0.000 1.962 19 C HN 0.450 nan 8.230 nan 0.000 0.499 20 V N 0.060 120.127 119.914 0.254 0.000 2.427 20 V HA -0.220 3.838 4.120 -0.103 0.000 0.248 20 V C 2.445 178.567 176.094 0.046 0.000 1.051 20 V CA 1.862 64.187 62.300 0.041 0.000 1.048 20 V CB -0.560 31.292 31.823 0.048 0.000 0.666 20 V HN 0.556 nan 8.190 nan 0.000 0.456 21 Q N -0.591 119.285 119.800 0.127 0.000 2.297 21 Q HA 0.051 4.329 4.340 -0.103 0.000 0.204 21 Q C 1.892 177.996 176.000 0.173 0.000 0.962 21 Q CA 1.335 57.211 55.803 0.122 0.000 0.879 21 Q CB -0.173 28.623 28.738 0.097 0.000 0.947 21 Q HN 0.648 nan 8.270 nan 0.000 0.462 22 A N -1.056 121.877 122.820 0.189 0.000 2.345 22 A HA 0.078 4.336 4.320 -0.103 0.000 0.225 22 A C -0.562 177.181 177.584 0.265 0.000 1.243 22 A CA -0.161 51.976 52.037 0.167 0.000 0.875 22 A CB -0.231 18.842 19.000 0.121 0.000 0.929 22 A HN 0.432 nan 8.150 nan 0.000 0.502 23 H N -0.083 119.036 119.070 0.081 0.000 2.690 23 H HA -0.162 4.333 4.556 -0.101 0.000 0.309 23 H C -0.194 175.293 175.328 0.264 0.000 1.138 23 H CA 0.924 57.072 56.048 0.166 0.000 1.142 23 H CB -1.532 28.270 29.762 0.067 0.000 1.410 23 H HN 0.553 nan 8.280 nan 0.000 0.409 24 D N 0.140 120.733 120.400 0.321 0.000 2.522 24 D HA 0.116 4.694 4.640 -0.103 0.000 0.218 24 D C 1.518 177.840 176.300 0.037 0.000 1.149 24 D CA -0.252 53.849 54.000 0.170 0.000 0.981 24 D CB 0.053 40.942 40.800 0.148 0.000 1.041 24 D HN 0.450 nan 8.370 nan 0.000 0.518 25 R N 2.545 122.964 120.500 -0.136 0.000 2.080 25 R HA -0.198 4.080 4.340 -0.103 0.000 0.236 25 R C 1.767 177.895 176.300 -0.286 0.000 1.137 25 R CA 1.756 57.465 56.100 -0.652 0.000 0.943 25 R CB 0.027 30.055 30.300 -0.452 0.000 0.846 25 R HN 0.543 nan 8.270 nan 0.000 0.431 26 E N -0.891 119.246 120.200 -0.106 0.000 2.077 26 E HA -0.147 4.141 4.350 -0.103 0.000 0.193 26 E C 1.828 178.426 176.600 -0.004 0.000 0.989 26 E CA 1.509 57.885 56.400 -0.041 0.000 0.800 26 E CB -0.386 29.305 29.700 -0.015 0.000 0.746 26 E HN 0.501 nan 8.360 nan 0.000 0.452 27 G N 0.192 109.009 108.800 0.029 0.000 2.408 27 G HA2 -0.282 3.616 3.960 -0.103 0.000 0.217 27 G HA3 -0.282 3.616 3.960 -0.103 0.000 0.217 27 G C 1.175 176.136 174.900 0.102 0.000 1.150 27 G CA 0.610 45.745 45.100 0.059 0.000 0.776 27 G HN 0.471 nan 8.290 nan 0.000 0.542 28 W N 1.079 122.333 121.300 -0.077 0.000 2.378 28 W HA 0.069 4.664 4.660 -0.108 0.000 0.313 28 W C 2.362 178.854 176.519 -0.045 0.000 1.197 28 W CA 1.101 58.423 57.345 -0.038 0.000 1.304 28 W CB -0.326 29.115 29.460 -0.032 0.000 1.148 28 W HN 0.101 nan 8.180 nan 0.000 0.494 29 L N 0.500 121.758 121.223 0.058 0.000 2.191 29 L HA -0.144 4.134 4.340 -0.103 0.000 0.212 29 L C 2.509 179.324 176.870 -0.092 0.000 1.103 29 L CA 1.102 55.910 54.840 -0.054 0.000 0.769 29 L CB -1.088 40.976 42.059 0.009 0.000 0.908 29 L HN 0.079 nan 8.230 nan 0.000 0.438 30 A N -0.354 122.431 122.820 -0.058 0.000 2.172 30 A HA -0.048 4.210 4.320 -0.103 0.000 0.216 30 A C 2.133 179.668 177.584 -0.081 0.000 1.154 30 A CA 0.924 52.929 52.037 -0.054 0.000 0.701 30 A CB -0.406 18.577 19.000 -0.028 0.000 0.789 30 A HN 0.412 nan 8.150 nan 0.000 0.465 31 L N -0.806 120.337 121.223 -0.133 0.000 2.375 31 L HA 0.081 4.359 4.340 -0.103 0.000 0.215 31 L C 0.304 177.076 176.870 -0.162 0.000 1.108 31 L CA -0.120 54.629 54.840 -0.151 0.000 0.830 31 L CB -0.252 41.688 42.059 -0.198 0.000 0.959 31 L HN 0.292 nan 8.230 nan 0.000 0.457 32 M N 0.569 120.051 119.600 -0.196 0.000 2.216 32 M HA 0.310 4.729 4.480 -0.103 0.000 0.356 32 M C 0.424 176.664 176.300 -0.100 0.000 1.205 32 M CA -0.726 54.468 55.300 -0.176 0.000 1.122 32 M CB 0.655 33.123 32.600 -0.220 0.000 1.571 32 M HN -0.063 nan 8.290 nan 0.000 0.464 33 A N 2.212 124.987 122.820 -0.075 0.000 2.366 33 A HA 0.184 4.442 4.320 -0.103 0.000 0.249 33 A C 0.844 178.403 177.584 -0.042 0.000 1.084 33 A CA -0.367 51.642 52.037 -0.048 0.000 0.794 33 A CB 0.126 19.105 19.000 -0.035 0.000 1.034 33 A HN 0.845 nan 8.150 nan 0.000 0.491 34 D N 0.315 120.697 120.400 -0.029 0.000 2.221 34 D HA -0.134 4.445 4.640 -0.103 0.000 0.204 34 D C 0.680 176.969 176.300 -0.018 0.000 0.982 34 D CA 1.878 55.867 54.000 -0.020 0.000 0.857 34 D CB 0.032 40.824 40.800 -0.013 0.000 0.934 34 D HN 0.723 nan 8.370 nan 0.000 0.475 35 D N -0.097 120.291 120.400 -0.021 0.000 2.463 35 D HA -0.006 4.572 4.640 -0.103 0.000 0.224 35 D C 0.515 176.799 176.300 -0.026 0.000 1.174 35 D CA -0.432 53.557 54.000 -0.019 0.000 0.829 35 D CB -0.415 40.376 40.800 -0.015 0.000 0.993 35 D HN -0.082 nan 8.370 nan 0.000 0.497 36 V N 0.694 120.586 119.914 -0.035 0.000 2.694 36 V HA 0.070 4.128 4.120 -0.103 0.000 0.306 36 V C -0.317 175.749 176.094 -0.047 0.000 1.054 36 V CA 0.128 62.399 62.300 -0.049 0.000 1.161 36 V CB 1.126 32.903 31.823 -0.078 0.000 0.916 36 V HN 0.095 nan 8.190 nan 0.000 0.490 37 V N 8.203 128.084 119.914 -0.054 0.000 2.443 37 V HA 0.450 4.508 4.120 -0.103 0.000 0.293 37 V C -0.226 175.816 176.094 -0.086 0.000 1.021 37 V CA -0.680 61.582 62.300 -0.064 0.000 0.848 37 V CB 1.572 33.361 31.823 -0.055 0.000 0.998 37 V HN 0.656 nan 8.190 nan 0.000 0.424 38 I N 4.251 124.751 120.570 -0.117 0.000 2.321 38 I HA 0.455 4.563 4.170 -0.103 0.000 0.291 38 I C 0.286 176.289 176.117 -0.190 0.000 0.998 38 I CA -0.273 60.933 61.300 -0.156 0.000 1.227 38 I CB 1.332 39.189 38.000 -0.240 0.000 1.368 38 I HN 0.703 nan 8.210 nan 0.000 0.466 39 E N 4.362 124.472 120.200 -0.151 0.000 2.346 39 E HA 0.238 4.526 4.350 -0.103 0.000 0.239 39 E C -1.033 175.482 176.600 -0.142 0.000 0.943 39 E CA -0.294 56.002 56.400 -0.174 0.000 0.751 39 E CB 1.220 30.806 29.700 -0.189 0.000 1.241 39 E HN 0.354 nan 8.360 nan 0.000 0.423 40 D N 3.783 124.128 120.400 -0.091 0.000 2.378 40 D HA 0.210 4.788 4.640 -0.103 0.000 0.265 40 D C -2.577 173.776 176.300 0.089 0.000 1.229 40 D CA -2.183 51.891 54.000 0.123 0.000 0.914 40 D CB 1.165 42.175 40.800 0.350 0.000 1.140 40 D HN 0.122 nan 8.370 nan 0.000 0.516 41 P HA 0.386 nan 4.420 nan 0.000 0.284 41 P C 0.197 177.211 177.300 -0.477 0.000 1.292 41 P CA -0.689 61.995 63.100 -0.693 0.000 0.800 41 P CB 1.356 32.157 31.700 -1.498 0.000 1.188 42 I N -0.151 120.107 120.570 -0.521 0.000 2.556 42 I HA 0.419 4.527 4.170 -0.103 0.000 0.284 42 I C 1.172 177.074 176.117 -0.358 0.000 1.114 42 I CA 1.131 62.179 61.300 -0.421 0.000 1.418 42 I CB -0.704 36.971 38.000 -0.541 0.000 1.394 42 I HN 0.695 nan 8.210 nan 0.000 0.552 43 G N 4.877 113.522 108.800 -0.259 0.000 2.619 43 G HA2 -0.167 3.731 3.960 -0.103 0.000 0.686 43 G HA3 -0.167 3.731 3.960 -0.103 0.000 0.686 43 G C -0.569 174.218 174.900 -0.189 0.000 1.256 43 G CA -0.940 44.036 45.100 -0.207 0.000 0.826 43 G HN 0.732 nan 8.290 nan 0.000 0.619 44 K N 0.324 120.641 120.400 -0.138 0.000 2.430 44 K HA 0.439 4.698 4.320 -0.103 0.000 0.280 44 K C 0.301 176.828 176.600 -0.122 0.000 1.063 44 K CA 0.950 57.172 56.287 -0.108 0.000 1.071 44 K CB 0.047 32.502 32.500 -0.075 0.000 0.899 44 K HN 0.776 nan 8.250 nan 0.000 0.473 45 S N 2.036 117.669 115.700 -0.111 0.000 2.656 45 S HA 0.197 4.605 4.470 -0.103 0.000 0.273 45 S C 0.834 175.409 174.600 -0.042 0.000 1.168 45 S CA -0.846 57.292 58.200 -0.103 0.000 0.817 45 S CB 1.303 64.384 63.200 -0.199 0.000 1.146 45 S HN 0.289 nan 8.310 nan 0.000 0.475 46 V N 1.895 121.803 119.914 -0.009 0.000 2.332 46 V HA -0.147 3.911 4.120 -0.103 0.000 0.248 46 V C 2.443 178.537 176.094 0.000 0.000 1.055 46 V CA 2.602 64.918 62.300 0.028 0.000 1.038 46 V CB -1.169 30.688 31.823 0.057 0.000 0.651 46 V HN 1.015 nan 8.190 nan 0.000 0.450 47 T N -3.036 111.488 114.554 -0.051 0.000 3.107 47 T HA 0.081 4.369 4.350 -0.103 0.000 0.249 47 T C 0.810 175.539 174.700 0.049 0.000 1.096 47 T CA 0.433 62.521 62.100 -0.021 0.000 1.012 47 T CB -0.184 68.747 68.868 0.104 0.000 0.977 47 T HN 0.354 nan 8.240 nan 0.000 0.527 48 N N 1.641 120.325 118.700 -0.026 0.000 2.711 48 N HA 0.275 4.953 4.740 -0.103 0.000 0.263 48 N C -2.348 173.137 175.510 -0.043 0.000 1.667 48 N CA -2.028 50.983 53.050 -0.066 0.000 0.785 48 N CB 1.602 40.005 38.487 -0.140 0.000 1.231 48 N HN 0.049 nan 8.380 nan 0.000 0.503 49 P HA -0.035 nan 4.420 nan 0.000 0.223 49 P C 0.457 177.753 177.300 -0.008 0.000 1.151 49 P CA 1.024 64.130 63.100 0.011 0.000 0.787 49 P CB 0.349 32.081 31.700 0.053 0.000 0.788 50 D N -1.217 119.174 120.400 -0.016 0.000 2.369 50 D HA 0.084 4.662 4.640 -0.103 0.000 0.211 50 D C 1.446 177.719 176.300 -0.044 0.000 1.077 50 D CA 0.326 54.312 54.000 -0.024 0.000 0.842 50 D CB -0.845 39.947 40.800 -0.013 0.000 0.947 50 D HN 0.172 nan 8.370 nan 0.000 0.509 51 G N 0.541 109.303 108.800 -0.064 0.000 2.175 51 G HA2 -0.344 3.554 3.960 -0.103 0.000 0.265 51 G HA3 -0.344 3.554 3.960 -0.103 0.000 0.265 51 G C 0.883 175.729 174.900 -0.089 0.000 0.979 51 G CA 0.981 46.029 45.100 -0.088 0.000 0.663 51 G HN 0.826 nan 8.290 nan 0.000 0.533 52 S N -0.939 114.716 115.700 -0.074 0.000 2.701 52 S HA 0.589 4.998 4.470 -0.103 0.000 0.242 52 S C 1.117 175.671 174.600 -0.077 0.000 1.025 52 S CA 0.763 58.920 58.200 -0.071 0.000 1.016 52 S CB 1.072 64.241 63.200 -0.051 0.000 0.977 52 S HN 2.402 nan 8.310 nan 0.000 0.546 53 G N 1.270 110.016 108.800 -0.090 0.000 2.650 53 G HA2 -0.032 3.866 3.960 -0.103 0.000 0.686 53 G HA3 -0.032 3.866 3.960 -0.103 0.000 0.686 53 G C -0.881 173.970 174.900 -0.082 0.000 1.205 53 G CA -0.872 44.166 45.100 -0.104 0.000 0.781 53 G HN 0.451 nan 8.290 nan 0.000 0.648 54 I N 1.373 121.876 120.570 -0.112 0.000 2.337 54 I HA 0.280 4.389 4.170 -0.103 0.000 0.291 54 I C 0.645 176.732 176.117 -0.051 0.000 1.046 54 I CA -0.161 61.094 61.300 -0.075 0.000 1.324 54 I CB 0.982 38.903 38.000 -0.131 0.000 1.409 54 I HN 0.289 nan 8.210 nan 0.000 0.494 55 K N 5.503 125.892 120.400 -0.018 0.000 2.265 55 K HA 0.715 4.973 4.320 -0.103 0.000 0.267 55 K C 0.054 176.659 176.600 0.008 0.000 0.994 55 K CA -0.599 55.680 56.287 -0.013 0.000 0.860 55 K CB 1.812 34.304 32.500 -0.013 0.000 1.099 55 K HN 0.855 nan 8.250 nan 0.000 0.448 56 G N 2.061 110.864 108.800 0.005 0.000 2.675 56 G HA2 -0.211 3.688 3.960 -0.103 0.000 0.686 56 G HA3 -0.211 3.688 3.960 -0.103 0.000 0.686 56 G C 0.028 174.949 174.900 0.036 0.000 1.215 56 G CA -0.823 44.285 45.100 0.014 0.000 0.777 56 G HN 0.634 nan 8.290 nan 0.000 0.638 57 K N 0.274 120.692 120.400 0.030 0.000 2.211 57 K HA -0.047 4.212 4.320 -0.103 0.000 0.203 57 K C 2.149 178.802 176.600 0.088 0.000 1.050 57 K CA 1.638 57.955 56.287 0.050 0.000 0.945 57 K CB 0.040 32.552 32.500 0.020 0.000 0.732 57 K HN 0.448 nan 8.250 nan 0.000 0.451 58 E N 1.098 121.342 120.200 0.074 0.000 2.028 58 E HA -0.095 4.193 4.350 -0.103 0.000 0.191 58 E C 1.899 178.571 176.600 0.119 0.000 0.988 58 E CA 1.487 57.937 56.400 0.084 0.000 0.799 58 E CB -0.236 29.500 29.700 0.060 0.000 0.755 58 E HN 0.277 nan 8.360 nan 0.000 0.447 59 A N -0.058 122.830 122.820 0.112 0.000 1.933 59 A HA -0.128 4.130 4.320 -0.103 0.000 0.218 59 A C 2.443 180.161 177.584 0.224 0.000 1.175 59 A CA 1.538 53.660 52.037 0.142 0.000 0.628 59 A CB -0.609 18.453 19.000 0.102 0.000 0.814 59 A HN 0.187 nan 8.150 nan 0.000 0.444 60 V N -0.227 119.823 119.914 0.226 0.000 2.667 60 V HA -0.114 3.945 4.120 -0.103 0.000 0.252 60 V C 2.676 179.087 176.094 0.527 0.000 1.065 60 V CA 1.567 64.088 62.300 0.370 0.000 1.083 60 V CB -1.048 30.920 31.823 0.242 0.000 0.692 60 V HN 0.618 nan 8.190 nan 0.000 0.468 61 G N -0.122 108.886 108.800 0.347 0.000 2.404 61 G HA2 -0.191 3.707 3.960 -0.103 0.000 0.215 61 G HA3 -0.191 3.707 3.960 -0.103 0.000 0.215 61 G C 1.804 176.892 174.900 0.313 0.000 1.174 61 G CA 0.965 46.249 45.100 0.307 0.000 0.780 61 G HN 0.568 nan 8.290 nan 0.000 0.537 62 A N 0.631 123.600 122.820 0.247 0.000 1.883 62 A HA -0.035 4.223 4.320 -0.103 0.000 0.217 62 A C 2.203 179.916 177.584 0.214 0.000 1.186 62 A CA 1.800 53.953 52.037 0.194 0.000 0.624 62 A CB -0.717 18.377 19.000 0.156 0.000 0.822 62 A HN 0.486 nan 8.150 nan 0.000 0.444 63 F N -0.457 119.606 119.950 0.188 0.000 2.091 63 F HA -0.230 4.245 4.527 -0.088 0.000 0.299 63 F C 1.927 177.823 175.800 0.159 0.000 1.103 63 F CA 2.147 60.285 58.000 0.230 0.000 1.228 63 F CB -0.494 38.684 39.000 0.296 0.000 0.984 63 F HN 0.289 nan 8.300 nan 0.000 0.477 64 F N 1.448 121.439 119.950 0.068 0.000 2.095 64 F HA -0.236 4.227 4.527 -0.106 0.000 0.298 64 F C 2.261 177.897 175.800 -0.274 0.000 1.104 64 F CA 2.188 60.047 58.000 -0.235 0.000 1.232 64 F CB -0.680 38.264 39.000 -0.094 0.000 0.987 64 F HN -0.051 nan 8.300 nan 0.000 0.475 65 D N -0.435 120.022 120.400 0.095 0.000 2.123 65 D HA -0.161 4.417 4.640 -0.103 0.000 0.196 65 D C 2.263 178.420 176.300 -0.239 0.000 0.992 65 D CA 2.063 56.051 54.000 -0.019 0.000 0.833 65 D CB -0.671 40.164 40.800 0.057 0.000 0.954 65 D HN 0.323 nan 8.370 nan 0.000 0.455 66 T N -0.547 113.812 114.554 -0.325 0.000 2.809 66 T HA -0.059 4.229 4.350 -0.103 0.000 0.260 66 T C 1.428 175.718 174.700 -0.683 0.000 1.039 66 T CA 1.053 62.847 62.100 -0.510 0.000 1.141 66 T CB -0.180 68.307 68.868 -0.635 0.000 0.869 66 T HN 0.329 nan 8.240 nan 0.000 0.437 67 H N -1.030 117.738 119.070 -0.504 0.000 2.740 67 H HA 0.463 4.960 4.556 -0.099 0.000 0.265 67 H C 1.514 176.466 175.328 -0.626 0.000 0.978 67 H CA 0.091 55.823 56.048 -0.527 0.000 1.198 67 H CB 0.532 29.924 29.762 -0.617 0.000 1.467 67 H HN 0.232 nan 8.280 nan 0.000 0.511 68 I N -0.338 119.761 120.570 -0.785 0.000 3.345 68 I HA 0.113 4.222 4.170 -0.103 0.000 0.258 68 I C 2.334 177.813 176.117 -1.063 0.000 1.134 68 I CA 0.615 61.315 61.300 -1.000 0.000 1.457 68 I CB -0.067 37.049 38.000 -1.473 0.000 1.425 68 I HN 0.187 nan 8.210 nan 0.000 0.461 69 A N 1.076 123.230 122.820 -1.110 0.000 1.948 69 A HA -0.231 4.027 4.320 -0.103 0.000 0.220 69 A C 2.413 179.820 177.584 -0.295 0.000 1.177 69 A CA 2.260 53.929 52.037 -0.613 0.000 0.636 69 A CB -0.882 18.014 19.000 -0.173 0.000 0.815 69 A HN 0.458 nan 8.150 nan 0.000 0.449 70 A N -0.101 122.546 122.820 -0.288 0.000 1.855 70 A HA -0.025 4.233 4.320 -0.103 0.000 0.215 70 A C 1.200 178.729 177.584 -0.091 0.000 1.191 70 A CA 1.289 53.242 52.037 -0.140 0.000 0.613 70 A CB -0.535 18.374 19.000 -0.152 0.000 0.829 70 A HN 0.639 nan 8.150 nan 0.000 0.442 71 N N -1.424 117.167 118.700 -0.181 0.000 2.408 71 N HA 0.484 5.162 4.740 -0.103 0.000 0.260 71 N C -0.124 175.330 175.510 -0.094 0.000 1.242 71 N CA -0.297 52.663 53.050 -0.149 0.000 0.959 71 N CB 0.354 38.725 38.487 -0.192 0.000 1.201 71 N HN 0.081 nan 8.380 nan 0.000 0.511 72 R N 0.841 121.269 120.500 -0.121 0.000 4.231 72 R HA 0.296 4.575 4.340 -0.103 0.000 0.250 72 R C -0.887 175.348 176.300 -0.109 0.000 1.600 72 R CA -0.196 55.871 56.100 -0.055 0.000 1.523 72 R CB -0.417 29.817 30.300 -0.110 0.000 1.422 72 R HN 0.374 nan 8.270 nan 0.000 0.759 73 L N 0.929 122.077 121.223 -0.126 0.000 2.319 73 L HA 0.350 4.628 4.340 -0.103 0.000 0.280 73 L C 0.752 177.578 176.870 -0.073 0.000 1.099 73 L CA -0.298 54.458 54.840 -0.139 0.000 0.828 73 L CB 0.886 42.822 42.059 -0.205 0.000 1.150 73 L HN 0.364 nan 8.230 nan 0.000 0.442 74 T N 0.289 114.820 114.554 -0.039 0.000 2.924 74 T HA 0.720 5.008 4.350 -0.103 0.000 0.291 74 T C -0.534 174.182 174.700 0.027 0.000 1.045 74 T CA -0.743 61.350 62.100 -0.010 0.000 1.015 74 T CB 2.196 71.033 68.868 -0.052 0.000 1.103 74 T HN 0.183 nan 8.240 nan 0.000 0.496 75 V N 2.157 122.045 119.914 -0.044 0.000 2.487 75 V HA 0.569 4.627 4.120 -0.103 0.000 0.298 75 V C 0.079 176.046 176.094 -0.212 0.000 1.028 75 V CA -0.635 61.536 62.300 -0.214 0.000 0.860 75 V CB 1.821 33.351 31.823 -0.489 0.000 0.991 75 V HN 1.152 nan 8.190 nan 0.000 0.427 76 T N 3.651 118.103 114.554 -0.170 0.000 2.797 76 T HA 0.278 4.566 4.350 -0.103 0.000 0.279 76 T C -0.481 174.039 174.700 -0.299 0.000 0.991 76 T CA -0.220 61.797 62.100 -0.139 0.000 0.979 76 T CB 1.163 70.099 68.868 0.113 0.000 0.943 76 T HN 0.807 nan 8.240 nan 0.000 0.444 77 C N 4.324 123.434 119.300 -0.317 0.000 2.265 77 C HA 0.396 4.794 4.460 -0.103 0.000 0.332 77 C C 1.712 176.651 174.990 -0.085 0.000 1.248 77 C CA -0.414 58.417 59.018 -0.312 0.000 1.727 77 C CB -0.780 26.748 27.740 -0.354 0.000 2.348 77 C HN 1.148 nan 8.230 nan 0.000 0.519 78 E N 2.817 123.007 120.200 -0.017 0.000 2.060 78 E HA 0.060 4.348 4.350 -0.103 0.000 0.189 78 E C 0.378 177.015 176.600 0.062 0.000 0.974 78 E CA 0.824 57.246 56.400 0.037 0.000 0.808 78 E CB 0.277 30.016 29.700 0.065 0.000 0.768 78 E HN 0.854 nan 8.360 nan 0.000 0.453 79 E N -0.504 119.766 120.200 0.116 0.000 2.352 79 E HA 0.234 4.522 4.350 -0.103 0.000 0.280 79 E C -1.748 174.933 176.600 0.135 0.000 0.930 79 E CA -0.510 55.921 56.400 0.051 0.000 0.765 79 E CB 2.126 31.843 29.700 0.028 0.000 1.219 79 E HN -0.066 nan 8.360 nan 0.000 0.434 80 T N 2.981 117.517 114.554 -0.029 0.000 2.797 80 T HA 0.493 4.781 4.350 -0.103 0.000 0.279 80 T C -0.987 173.524 174.700 -0.316 0.000 0.991 80 T CA -0.339 61.786 62.100 0.042 0.000 0.979 80 T CB 0.256 69.237 68.868 0.188 0.000 0.943 80 T HN 0.237 nan 8.240 nan 0.000 0.444 81 F N 3.895 123.838 119.950 -0.013 0.000 2.434 81 F HA 0.366 4.834 4.527 -0.098 0.000 0.367 81 F C -2.137 173.637 175.800 -0.043 0.000 1.093 81 F CA -2.348 55.643 58.000 -0.015 0.000 1.085 81 F CB 1.021 40.018 39.000 -0.005 0.000 1.322 81 F HN 0.321 nan 8.300 nan 0.000 0.452 82 P HA 0.122 nan 4.420 nan 0.000 0.269 82 P C -0.045 177.300 177.300 0.075 0.000 1.217 82 P CA -0.080 63.050 63.100 0.049 0.000 0.783 82 P CB 0.884 32.600 31.700 0.027 0.000 0.898 83 S N -0.396 115.336 115.700 0.053 0.000 2.561 83 S HA 0.319 4.728 4.470 -0.103 0.000 0.282 83 S C 0.833 175.455 174.600 0.036 0.000 1.123 83 S CA -0.304 57.924 58.200 0.048 0.000 1.011 83 S CB 0.057 63.282 63.200 0.041 0.000 1.244 83 S HN 0.240 nan 8.310 nan 0.000 0.503 84 S N 0.492 116.209 115.700 0.029 0.000 2.577 84 S HA 0.337 4.745 4.470 -0.103 0.000 0.219 84 S C 0.411 175.023 174.600 0.019 0.000 0.962 84 S CA -0.250 57.963 58.200 0.022 0.000 0.921 84 S CB -0.040 63.172 63.200 0.019 0.000 0.789 84 S HN 0.649 nan 8.310 nan 0.000 0.497 85 S N 2.010 117.724 115.700 0.022 0.000 2.451 85 S HA 0.416 4.824 4.470 -0.103 0.000 0.301 85 S C -2.260 172.353 174.600 0.021 0.000 1.116 85 S CA -1.819 56.394 58.200 0.020 0.000 1.093 85 S CB 1.167 64.381 63.200 0.023 0.000 1.017 85 S HN -0.069 nan 8.310 nan 0.000 0.482 86 P HA 0.047 nan 4.420 nan 0.000 0.225 86 P C -0.003 177.307 177.300 0.016 0.000 1.148 86 P CA 0.773 63.881 63.100 0.013 0.000 0.779 86 P CB 0.125 31.829 31.700 0.007 0.000 0.780 87 D N -0.985 119.428 120.400 0.022 0.000 2.349 87 D HA 0.084 4.662 4.640 -0.103 0.000 0.214 87 D C 0.302 176.631 176.300 0.050 0.000 1.063 87 D CA 0.474 54.491 54.000 0.028 0.000 0.847 87 D CB 0.317 41.130 40.800 0.023 0.000 0.933 87 D HN 0.279 nan 8.370 nan 0.000 0.513 88 E N 0.383 120.615 120.200 0.053 0.000 2.292 88 E HA 0.579 4.867 4.350 -0.103 0.000 0.272 88 E C -0.882 175.764 176.600 0.076 0.000 0.881 88 E CA -0.586 55.861 56.400 0.079 0.000 0.754 88 E CB 3.069 32.809 29.700 0.067 0.000 1.201 88 E HN -0.052 nan 8.360 nan 0.000 0.425 89 I N 0.970 121.606 120.570 0.109 0.000 2.918 89 I HA 0.666 4.774 4.170 -0.103 0.000 0.301 89 I C -1.828 174.337 176.117 0.081 0.000 1.312 89 I CA -0.576 60.752 61.300 0.046 0.000 1.007 89 I CB 1.879 39.859 38.000 -0.032 0.000 1.281 89 I HN 0.681 nan 8.210 nan 0.000 0.440 90 A N 5.049 127.869 122.820 -0.000 0.000 2.401 90 A HA 0.834 5.092 4.320 -0.103 0.000 0.310 90 A C -1.541 176.076 177.584 0.056 0.000 1.075 90 A CA -0.397 51.711 52.037 0.118 0.000 0.746 90 A CB 1.181 20.251 19.000 0.116 0.000 1.277 90 A HN 0.789 nan 8.150 nan 0.000 0.425 91 H N 0.903 120.281 119.070 0.512 0.000 2.851 91 H HA 0.431 4.923 4.556 -0.105 0.000 0.372 91 H C -1.186 174.421 175.328 0.467 0.000 1.158 91 H CA -0.496 55.853 56.048 0.502 0.000 1.159 91 H CB 1.760 31.825 29.762 0.505 0.000 1.757 91 H HN 0.531 nan 8.280 nan 0.000 0.546 92 I N 3.456 124.340 120.570 0.525 0.000 2.325 92 I HA 0.158 4.266 4.170 -0.103 0.000 0.291 92 I C -0.184 176.100 176.117 0.278 0.000 1.019 92 I CA -0.030 61.501 61.300 0.385 0.000 1.302 92 I CB 0.461 38.646 38.000 0.309 0.000 1.401 92 I HN 0.109 nan 8.210 nan 0.000 0.485 93 L N 6.615 128.007 121.223 0.282 0.000 2.354 93 L HA 0.668 4.946 4.340 -0.103 0.000 0.264 93 L C -0.849 176.000 176.870 -0.035 0.000 1.008 93 L CA -1.142 53.685 54.840 -0.021 0.000 0.819 93 L CB 2.273 44.127 42.059 -0.341 0.000 1.339 93 L HN 0.160 nan 8.230 nan 0.000 0.420 94 V N 2.870 122.670 119.914 -0.190 0.000 2.409 94 V HA 0.359 4.417 4.120 -0.103 0.000 0.291 94 V C -0.371 175.418 176.094 -0.507 0.000 1.020 94 V CA -0.553 61.566 62.300 -0.301 0.000 0.848 94 V CB 1.678 33.324 31.823 -0.296 0.000 0.990 94 V HN 0.340 nan 8.190 nan 0.000 0.430 95 L N 5.657 126.582 121.223 -0.497 0.000 2.276 95 L HA 0.490 4.768 4.340 -0.103 0.000 0.286 95 L C 0.185 176.741 176.870 -0.523 0.000 1.061 95 L CA 0.043 54.614 54.840 -0.448 0.000 0.807 95 L CB 0.352 42.185 42.059 -0.378 0.000 1.177 95 L HN 0.581 nan 8.230 nan 0.000 0.429 96 H N 1.592 120.556 119.070 -0.178 0.000 2.505 96 H HA 0.424 4.920 4.556 -0.101 0.000 0.338 96 H C -0.653 174.565 175.328 -0.183 0.000 1.057 96 H CA -0.453 55.502 56.048 -0.155 0.000 1.202 96 H CB 2.183 31.861 29.762 -0.140 0.000 1.466 96 H HN 0.459 nan 8.280 nan 0.000 0.499 97 S N 2.306 117.945 115.700 -0.103 0.000 2.482 97 S HA 0.233 4.641 4.470 -0.103 0.000 0.303 97 S C -0.556 173.775 174.600 -0.447 0.000 1.091 97 S CA -0.725 57.309 58.200 -0.277 0.000 1.057 97 S CB 1.543 64.598 63.200 -0.242 0.000 1.031 97 S HN 0.733 nan 8.310 nan 0.000 0.485 98 E N 3.407 123.271 120.200 -0.561 0.000 2.199 98 E HA 0.483 4.771 4.350 -0.103 0.000 0.265 98 E C -1.408 174.834 176.600 -0.596 0.000 0.882 98 E CA -0.548 55.580 56.400 -0.453 0.000 0.759 98 E CB 0.769 30.335 29.700 -0.222 0.000 1.148 98 E HN 0.506 nan 8.360 nan 0.000 0.412 99 F N 1.229 121.215 119.950 0.060 0.000 2.457 99 F HA 0.296 4.760 4.527 -0.105 0.000 0.330 99 F C 0.877 176.731 175.800 0.089 0.000 1.069 99 F CA -0.761 57.309 58.000 0.116 0.000 1.009 99 F CB 0.662 39.801 39.000 0.231 0.000 1.276 99 F HN 0.287 nan 8.300 nan 0.000 0.492 100 D N 0.432 121.009 120.400 0.296 0.000 2.389 100 D HA 0.330 4.908 4.640 -0.103 0.000 0.247 100 D C 0.922 177.324 176.300 0.171 0.000 1.128 100 D CA 1.255 55.353 54.000 0.164 0.000 0.884 100 D CB 1.128 42.010 40.800 0.137 0.000 1.194 100 D HN 0.825 nan 8.370 nan 0.000 0.441 101 G N 1.254 110.055 108.800 0.003 0.000 2.131 101 G HA2 -0.129 3.769 3.960 -0.103 0.000 0.223 101 G HA3 -0.129 3.769 3.960 -0.103 0.000 0.223 101 G C 0.938 175.538 174.900 -0.501 0.000 0.990 101 G CA 0.154 45.159 45.100 -0.159 0.000 0.671 101 G HN 1.130 nan 8.290 nan 0.000 0.521 102 G N -1.733 106.871 108.800 -0.327 0.000 2.175 102 G HA2 -0.159 3.739 3.960 -0.103 0.000 0.244 102 G HA3 -0.159 3.739 3.960 -0.103 0.000 0.244 102 G C 0.336 175.030 174.900 -0.344 0.000 0.982 102 G CA 0.315 45.200 45.100 -0.358 0.000 0.641 102 G HN 1.248 nan 8.290 nan 0.000 0.527 103 F N 1.959 121.917 119.950 0.014 0.000 2.399 103 F HA 0.587 5.052 4.527 -0.103 0.000 0.342 103 F C 1.062 176.856 175.800 -0.010 0.000 1.106 103 F CA 0.445 58.394 58.000 -0.085 0.000 1.196 103 F CB 1.692 40.674 39.000 -0.031 0.000 1.163 103 F HN 0.176 nan 8.300 nan 0.000 0.547 104 T N -1.169 113.364 114.554 -0.034 0.000 2.912 104 T HA 0.623 4.911 4.350 -0.103 0.000 0.299 104 T C -0.651 174.031 174.700 -0.029 0.000 1.052 104 T CA -1.034 61.063 62.100 -0.005 0.000 0.996 104 T CB 1.504 70.344 68.868 -0.047 0.000 1.070 104 T HN 0.620 nan 8.240 nan 0.000 0.465 105 S N 1.442 117.260 115.700 0.196 0.000 2.537 105 S HA 0.796 5.204 4.470 -0.103 0.000 0.301 105 S C -0.637 173.993 174.600 0.049 0.000 1.092 105 S CA -0.893 57.436 58.200 0.216 0.000 1.048 105 S CB 1.468 64.926 63.200 0.429 0.000 1.053 105 S HN 1.057 nan 8.310 nan 0.000 0.501 106 E N 0.143 120.343 120.200 -0.000 0.000 2.369 106 E HA 0.774 5.062 4.350 -0.103 0.000 0.270 106 E C -1.726 174.781 176.600 -0.155 0.000 0.909 106 E CA -1.249 55.069 56.400 -0.137 0.000 0.775 106 E CB 2.160 31.730 29.700 -0.216 0.000 1.270 106 E HN 0.496 nan 8.360 nan 0.000 0.445 107 V N 1.067 120.819 119.914 -0.270 0.000 2.711 107 V HA 0.468 4.526 4.120 -0.103 0.000 0.304 107 V C -1.405 174.565 176.094 -0.207 0.000 1.097 107 V CA -0.639 61.502 62.300 -0.264 0.000 0.906 107 V CB 1.887 33.385 31.823 -0.542 0.000 1.015 107 V HN 0.777 nan 8.190 nan 0.000 0.427 108 R N 4.509 124.970 120.500 -0.064 0.000 2.295 108 R HA 0.811 5.089 4.340 -0.103 0.000 0.324 108 R C -0.207 176.175 176.300 0.136 0.000 0.968 108 R CA 0.246 56.363 56.100 0.028 0.000 0.837 108 R CB 1.597 31.909 30.300 0.021 0.000 1.133 108 R HN 0.977 nan 8.270 nan 0.000 0.450 109 G N 1.649 110.610 108.800 0.269 0.000 2.708 109 G HA2 0.413 4.311 3.960 -0.103 0.000 0.289 109 G HA3 0.413 4.311 3.960 -0.103 0.000 0.289 109 G C -1.624 173.404 174.900 0.215 0.000 1.416 109 G CA -0.542 44.682 45.100 0.207 0.000 0.829 109 G HN 0.410 nan 8.290 nan 0.000 0.480 110 V N 0.373 120.318 119.914 0.052 0.000 2.439 110 V HA 0.570 4.629 4.120 -0.103 0.000 0.282 110 V C -0.972 175.119 176.094 -0.005 0.000 1.039 110 V CA -0.223 62.153 62.300 0.127 0.000 0.913 110 V CB 0.796 32.612 31.823 -0.013 0.000 0.983 110 V HN 0.473 nan 8.190 nan 0.000 0.460 111 F N 2.728 122.912 119.950 0.389 0.000 2.477 111 F HA 0.549 5.023 4.527 -0.087 0.000 0.335 111 F C 0.537 176.580 175.800 0.404 0.000 1.130 111 F CA -0.583 57.653 58.000 0.393 0.000 0.948 111 F CB 2.166 41.434 39.000 0.447 0.000 1.154 111 F HN 0.506 nan 8.300 nan 0.000 0.439 112 T N -0.330 114.443 114.554 0.365 0.000 2.895 112 T HA 0.679 4.967 4.350 -0.103 0.000 0.283 112 T C -1.202 173.588 174.700 0.149 0.000 1.014 112 T CA -0.704 61.588 62.100 0.320 0.000 1.037 112 T CB 1.303 70.320 68.868 0.248 0.000 1.006 112 T HN 0.410 nan 8.240 nan 0.000 0.468 113 Y N 0.296 120.733 120.300 0.227 0.000 2.406 113 Y HA 0.619 5.118 4.550 -0.086 0.000 0.340 113 Y C 0.339 176.301 175.900 0.103 0.000 0.975 113 Y CA -1.148 57.058 58.100 0.176 0.000 1.056 113 Y CB 2.333 40.911 38.460 0.198 0.000 1.210 113 Y HN 0.704 nan 8.280 nan 0.000 0.448 114 R N 2.941 123.553 120.500 0.188 0.000 2.599 114 R HA 0.795 5.073 4.340 -0.103 0.000 0.295 114 R C -1.548 174.807 176.300 0.092 0.000 0.963 114 R CA -0.790 55.379 56.100 0.116 0.000 0.883 114 R CB 1.478 31.819 30.300 0.068 0.000 1.171 114 R HN 0.595 nan 8.270 nan 0.000 0.450 115 V N 0.995 120.949 119.914 0.067 0.000 2.994 115 V HA 0.588 4.646 4.120 -0.103 0.000 0.318 115 V C -0.239 175.866 176.094 0.018 0.000 1.085 115 V CA -1.136 61.184 62.300 0.034 0.000 0.998 115 V CB 1.663 33.498 31.823 0.021 0.000 1.063 115 V HN 0.969 nan 8.190 nan 0.000 0.447 116 N N 1.249 119.951 118.700 0.004 0.000 2.431 116 N HA 0.292 4.970 4.740 -0.103 0.000 0.289 116 N C 0.417 175.927 175.510 -0.001 0.000 1.277 116 N CA -0.447 52.603 53.050 0.001 0.000 0.972 116 N CB 0.111 38.595 38.487 -0.005 0.000 1.143 116 N HN 0.683 nan 8.380 nan 0.000 0.578 117 K N -1.364 119.035 120.400 -0.002 0.000 2.288 117 K HA 0.096 4.355 4.320 -0.103 0.000 0.201 117 K C 1.317 177.914 176.600 -0.006 0.000 1.048 117 K CA 1.019 57.304 56.287 -0.003 0.000 0.956 117 K CB -0.159 32.340 32.500 -0.002 0.000 0.746 117 K HN 0.608 nan 8.250 nan 0.000 0.461 118 A N 0.473 123.287 122.820 -0.009 0.000 2.238 118 A HA 0.189 4.447 4.320 -0.103 0.000 0.208 118 A C 1.348 178.922 177.584 -0.016 0.000 1.177 118 A CA 0.836 52.865 52.037 -0.012 0.000 0.804 118 A CB -0.197 18.795 19.000 -0.014 0.000 0.823 118 A HN 0.389 nan 8.150 nan 0.000 0.482 119 G N -1.581 107.210 108.800 -0.015 0.000 2.148 119 G HA2 -0.160 3.738 3.960 -0.103 0.000 0.203 119 G HA3 -0.160 3.738 3.960 -0.103 0.000 0.203 119 G C -0.062 174.822 174.900 -0.027 0.000 0.993 119 G CA 0.068 45.156 45.100 -0.020 0.000 0.661 119 G HN 0.387 nan 8.290 nan 0.000 0.518 120 L N 0.969 122.176 121.223 -0.026 0.000 2.325 120 L HA 0.571 4.849 4.340 -0.103 0.000 0.279 120 L C 1.115 177.968 176.870 -0.028 0.000 1.054 120 L CA -1.197 53.620 54.840 -0.038 0.000 0.804 120 L CB 1.385 43.420 42.059 -0.041 0.000 1.200 120 L HN 0.051 nan 8.230 nan 0.000 0.436 121 I N 2.067 122.613 120.570 -0.039 0.000 2.664 121 I HA -0.083 4.025 4.170 -0.103 0.000 0.284 121 I C 1.389 177.486 176.117 -0.032 0.000 1.154 121 I CA 0.329 61.619 61.300 -0.017 0.000 1.402 121 I CB 0.663 38.651 38.000 -0.020 0.000 1.395 121 I HN 0.796 nan 8.210 nan 0.000 0.545 122 T N 1.472 116.021 114.554 -0.009 0.000 3.037 122 T HA 0.171 4.459 4.350 -0.103 0.000 0.252 122 T C 0.668 175.355 174.700 -0.022 0.000 1.073 122 T CA 0.056 62.145 62.100 -0.018 0.000 1.091 122 T CB 0.167 69.031 68.868 -0.008 0.000 0.935 122 T HN 0.539 nan 8.240 nan 0.000 0.488 123 N N 0.460 119.154 118.700 -0.010 0.000 2.425 123 N HA 0.466 5.144 4.740 -0.103 0.000 0.289 123 N C -1.981 173.496 175.510 -0.055 0.000 1.074 123 N CA -0.308 52.725 53.050 -0.028 0.000 0.905 123 N CB 2.372 40.854 38.487 -0.009 0.000 1.586 123 N HN 0.195 nan 8.380 nan 0.000 0.490 124 M N 2.018 121.559 119.600 -0.098 0.000 2.151 124 M HA 0.398 4.816 4.480 -0.103 0.000 0.290 124 M C -1.334 174.900 176.300 -0.109 0.000 0.965 124 M CA -0.364 54.816 55.300 -0.199 0.000 0.930 124 M CB 1.950 34.458 32.600 -0.153 0.000 1.560 124 M HN 0.232 nan 8.290 nan 0.000 0.438 125 R N 2.265 122.715 120.500 -0.083 0.000 2.532 125 R HA 0.668 4.947 4.340 -0.103 0.000 0.297 125 R C -0.478 175.748 176.300 -0.123 0.000 0.984 125 R CA -0.895 55.139 56.100 -0.109 0.000 0.884 125 R CB 2.221 32.450 30.300 -0.119 0.000 1.182 125 R HN 0.819 nan 8.270 nan 0.000 0.442 126 G N 2.219 110.864 108.800 -0.258 0.000 2.422 126 G HA2 0.385 4.283 3.960 -0.103 0.000 0.317 126 G HA3 0.385 4.283 3.960 -0.103 0.000 0.317 126 G C -1.042 173.517 174.900 -0.569 0.000 1.210 126 G CA -0.383 44.464 45.100 -0.423 0.000 0.930 126 G HN 0.490 nan 8.290 nan 0.000 0.468 127 Y N 3.817 123.885 120.300 -0.385 0.000 2.751 127 Y HA 0.399 4.910 4.550 -0.065 0.000 0.333 127 Y C 0.249 176.087 175.900 -0.102 0.000 1.122 127 Y CA -0.547 57.414 58.100 -0.231 0.000 1.367 127 Y CB 0.191 38.558 38.460 -0.155 0.000 1.242 127 Y HN 0.632 nan 8.280 nan 0.000 0.505 128 W N 2.698 123.917 121.300 -0.135 0.000 3.066 128 W HA 0.530 5.143 4.660 -0.079 0.000 0.330 128 W C -1.881 174.611 176.519 -0.045 0.000 1.253 128 W CA -1.114 56.193 57.345 -0.064 0.000 1.187 128 W CB 1.243 30.680 29.460 -0.039 0.000 1.434 128 W HN 0.426 nan 8.180 nan 0.000 0.572 129 N N -0.606 118.221 118.700 0.212 0.000 3.316 129 N HA 0.420 5.098 4.740 -0.103 0.000 0.300 129 N C 0.189 175.926 175.510 0.378 0.000 1.567 129 N CA -0.917 52.174 53.050 0.068 0.000 0.821 129 N CB 1.031 39.489 38.487 -0.048 0.000 1.748 129 N HN 0.343 nan 8.380 nan 0.000 0.603 130 L N -0.439 120.919 121.223 0.225 0.000 2.131 130 L HA -0.082 4.196 4.340 -0.103 0.000 0.210 130 L C 0.494 177.459 176.870 0.159 0.000 1.092 130 L CA 1.401 56.376 54.840 0.226 0.000 0.759 130 L CB -0.546 41.594 42.059 0.135 0.000 0.903 130 L HN 0.590 nan 8.230 nan 0.000 0.435 131 D N -0.147 120.322 120.400 0.116 0.000 2.378 131 D HA -0.153 4.425 4.640 -0.103 0.000 0.222 131 D C 1.859 178.221 176.300 0.104 0.000 0.980 131 D CA 1.105 55.158 54.000 0.088 0.000 0.907 131 D CB -0.011 40.825 40.800 0.060 0.000 0.899 131 D HN 0.438 nan 8.370 nan 0.000 0.527 132 M N -0.559 119.133 119.600 0.153 0.000 2.371 132 M HA 0.164 4.582 4.480 -0.103 0.000 0.246 132 M C 0.781 177.145 176.300 0.107 0.000 1.103 132 M CA -0.161 55.222 55.300 0.138 0.000 1.010 132 M CB 0.547 33.258 32.600 0.184 0.000 1.457 132 M HN -0.100 nan 8.290 nan 0.000 0.486 133 M N 1.928 121.599 119.600 0.119 0.000 2.185 133 M HA 0.225 4.643 4.480 -0.103 0.000 0.357 133 M C 0.034 176.387 176.300 0.089 0.000 1.260 133 M CA 0.101 55.447 55.300 0.078 0.000 1.124 133 M CB 0.853 33.519 32.600 0.110 0.000 1.600 133 M HN 0.138 nan 8.290 nan 0.000 0.467 134 T N 1.520 116.124 114.554 0.083 0.000 2.942 134 T HA 0.703 4.992 4.350 -0.103 0.000 0.289 134 T C -1.122 173.695 174.700 0.195 0.000 1.044 134 T CA -0.709 61.462 62.100 0.119 0.000 1.023 134 T CB 1.660 70.573 68.868 0.076 0.000 1.123 134 T HN 0.624 nan 8.240 nan 0.000 0.512 135 F N -0.095 119.884 119.950 0.049 0.000 2.573 135 F HA 0.690 5.155 4.527 -0.105 0.000 0.316 135 F C -0.190 175.666 175.800 0.093 0.000 1.148 135 F CA 0.019 58.062 58.000 0.072 0.000 0.940 135 F CB 1.595 40.605 39.000 0.017 0.000 1.214 135 F HN 1.149 nan 8.300 nan 0.000 0.448 136 G N 0.000 108.546 108.800 -0.424 0.000 5.446 136 G HA2 0.000 3.898 3.960 -0.103 0.000 0.244 136 G HA3 0.000 3.898 3.960 -0.103 0.000 0.244 136 G CA 0.000 44.998 45.100 -0.171 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925