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 3gzb_1_B DATA FIRST_RESID 17 DATA SEQUENCE EXPQEQQLAV KYXDALTEHD YKTLITFYNR DSIFFDKTAN RKYTGGRFII DATA SEQUENCE DFLERAHQGV LEYDFNIEHX YNAGSLVVXI GNYHFKGPGE QFGKPGKIID DATA SEQUENCE VAIPAVTSLK LDXLNRRVTE HVDLIDYQTX SDQLAXQ 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.608 176.600 0.013 0.000 1.382 17 E CA 0.000 56.407 56.400 0.011 0.000 0.976 17 E CB 0.000 29.706 29.700 0.011 0.000 0.812 20 Q N 0.407 120.221 119.800 0.022 0.000 2.135 20 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 20 Q C 1.015 177.035 176.000 0.032 0.000 0.981 20 Q CA 1.758 57.578 55.803 0.028 0.000 0.856 20 Q CB 0.074 28.828 28.738 0.026 0.000 0.902 20 Q HN 0.575 nan 8.270 nan 0.000 0.425 21 E N 0.756 120.971 120.200 0.025 0.000 2.077 21 E HA -0.165 4.185 4.350 0.000 0.000 0.193 21 E C 2.086 178.695 176.600 0.015 0.000 0.989 21 E CA 1.058 57.471 56.400 0.021 0.000 0.800 21 E CB -0.121 29.586 29.700 0.011 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 Q N 0.299 120.104 119.800 0.008 0.000 2.084 22 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 22 Q C 2.267 178.278 176.000 0.018 0.000 0.978 22 Q CA 1.254 57.057 55.803 0.001 0.000 0.844 22 Q CB -0.133 28.601 28.738 -0.007 0.000 0.898 22 Q HN 0.404 nan 8.270 nan 0.000 0.426 23 Q N 0.215 120.032 119.800 0.029 0.000 2.096 23 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 23 Q C 2.138 178.182 176.000 0.074 0.000 0.982 23 Q CA 0.976 56.805 55.803 0.044 0.000 0.850 23 Q CB -0.142 28.622 28.738 0.043 0.000 0.901 23 Q HN 0.239 nan 8.270 nan 0.000 0.422 24 L N 0.621 121.898 121.223 0.090 0.000 2.046 24 L HA -0.122 4.218 4.340 0.000 0.000 0.208 24 L C 2.209 179.146 176.870 0.112 0.000 1.077 24 L CA 1.935 56.873 54.840 0.163 0.000 0.747 24 L CB -0.792 41.373 42.059 0.178 0.000 0.896 24 L HN 0.132 nan 8.230 nan 0.000 0.432 25 A N -1.360 121.485 122.820 0.042 0.000 1.908 25 A HA -0.167 4.153 4.320 0.000 0.000 0.218 25 A C 2.276 179.891 177.584 0.052 0.000 1.181 25 A CA 2.022 54.064 52.037 0.009 0.000 0.627 25 A CB -1.045 17.946 19.000 -0.015 0.000 0.818 25 A HN 0.285 nan 8.150 nan 0.000 0.445 26 V N 0.213 120.155 119.914 0.046 0.000 2.358 26 V HA -0.257 3.863 4.120 0.000 0.000 0.246 26 V C 2.526 178.645 176.094 0.043 0.000 1.047 26 V CA 2.323 64.648 62.300 0.042 0.000 1.035 26 V CB -0.636 31.202 31.823 0.026 0.000 0.658 26 V HN 0.705 nan 8.190 nan 0.000 0.452 27 K N -0.506 119.937 120.400 0.071 0.000 2.063 27 K HA -0.203 4.117 4.320 0.000 0.000 0.208 27 K C 1.343 177.943 176.600 -0.000 0.000 1.048 27 K CA 1.192 57.541 56.287 0.103 0.000 0.928 27 K CB -0.267 32.377 32.500 0.241 0.000 0.713 27 K HN 0.467 nan 8.250 nan 0.000 0.442 31 A N 1.481 124.254 122.820 -0.079 0.000 1.902 31 A HA -0.077 4.244 4.320 0.000 0.000 0.217 31 A C 2.196 179.706 177.584 -0.125 0.000 1.181 31 A CA 1.561 53.553 52.037 -0.074 0.000 0.623 31 A CB -0.724 18.254 19.000 -0.035 0.000 0.818 31 A HN 0.278 nan 8.150 nan 0.000 0.443 32 L N 0.010 121.094 121.223 -0.232 0.000 1.994 32 L HA -0.175 4.165 4.340 0.000 0.000 0.208 32 L C 2.873 179.682 176.870 -0.102 0.000 1.071 32 L CA 2.406 57.116 54.840 -0.216 0.000 0.745 32 L CB -0.467 41.428 42.059 -0.274 0.000 0.892 32 L HN 0.613 nan 8.230 nan 0.000 0.431 33 T N -4.171 110.419 114.554 0.060 0.000 2.995 33 T HA -0.111 4.239 4.350 0.000 0.000 0.269 33 T C 1.438 176.349 174.700 0.352 0.000 1.091 33 T CA 1.128 63.383 62.100 0.259 0.000 1.128 33 T CB -0.301 68.587 68.868 0.033 0.000 0.891 33 T HN 0.473 nan 8.240 nan 0.000 0.492 34 E N -0.012 120.295 120.200 0.178 0.000 2.442 34 E HA 0.068 4.418 4.350 0.000 0.000 0.195 34 E C -0.257 176.429 176.600 0.143 0.000 1.030 34 E CA -0.057 56.426 56.400 0.139 0.000 0.869 34 E CB -0.107 29.616 29.700 0.038 0.000 0.857 34 E HN 0.631 nan 8.360 nan 0.000 0.505 35 H N 0.403 119.394 119.070 -0.132 0.000 2.713 35 H HA -0.162 4.395 4.556 0.000 0.000 0.311 35 H C -0.507 174.438 175.328 -0.638 0.000 1.175 35 H CA 0.874 56.636 56.048 -0.476 0.000 1.143 35 H CB -1.844 27.645 29.762 -0.455 0.000 1.434 35 H HN 0.089 nan 8.280 nan 0.000 0.418 36 D N 0.192 120.461 120.400 -0.218 0.000 2.551 36 D HA 0.023 4.664 4.640 0.000 0.000 0.223 36 D C 0.650 176.941 176.300 -0.015 0.000 1.144 36 D CA -0.172 53.760 54.000 -0.114 0.000 1.025 36 D CB -0.301 40.484 40.800 -0.025 0.000 1.085 36 D HN 0.349 nan 8.370 nan 0.000 0.506 37 Y N 1.667 122.000 120.300 0.054 0.000 2.352 37 Y HA -0.061 4.489 4.550 0.000 0.000 0.292 37 Y C 2.370 178.302 175.900 0.053 0.000 1.136 37 Y CA 0.613 58.743 58.100 0.050 0.000 1.227 37 Y CB -0.334 38.156 38.460 0.050 0.000 0.991 37 Y HN 0.294 nan 8.280 nan 0.000 0.545 38 K N -0.194 120.313 120.400 0.178 0.000 2.063 38 K HA -0.163 4.157 4.320 0.000 0.000 0.208 38 K C 1.839 178.500 176.600 0.102 0.000 1.048 38 K CA 1.962 58.318 56.287 0.115 0.000 0.928 38 K CB -0.121 32.425 32.500 0.076 0.000 0.713 38 K HN 0.229 nan 8.250 nan 0.000 0.442 39 T N 1.393 116.012 114.554 0.108 0.000 2.851 39 T HA -0.097 4.254 4.350 0.000 0.000 0.262 39 T C 1.626 176.455 174.700 0.216 0.000 1.043 39 T CA 0.885 63.065 62.100 0.133 0.000 1.140 39 T CB -0.141 68.813 68.868 0.142 0.000 0.872 39 T HN 0.114 nan 8.240 nan 0.000 0.446 40 L N 1.227 122.566 121.223 0.192 0.000 2.046 40 L HA 0.043 4.383 4.340 0.000 0.000 0.208 40 L C 2.114 179.050 176.870 0.109 0.000 1.077 40 L CA 1.366 56.306 54.840 0.166 0.000 0.747 40 L CB -0.712 41.416 42.059 0.114 0.000 0.896 40 L HN 0.159 nan 8.230 nan 0.000 0.432 41 I N -0.426 120.228 120.570 0.139 0.000 2.567 41 I HA -0.253 3.917 4.170 0.000 0.000 0.257 41 I C 2.413 178.583 176.117 0.087 0.000 1.184 41 I CA 1.785 63.176 61.300 0.152 0.000 1.451 41 I CB -0.630 37.460 38.000 0.151 0.000 1.089 41 I HN 0.603 nan 8.210 nan 0.000 0.441 42 T N -2.493 112.075 114.554 0.024 0.000 2.929 42 T HA -0.174 4.177 4.350 0.000 0.000 0.271 42 T C 1.568 176.137 174.700 -0.218 0.000 1.085 42 T CA 1.191 63.222 62.100 -0.115 0.000 1.125 42 T CB -0.887 67.841 68.868 -0.234 0.000 0.874 42 T HN 0.301 nan 8.240 nan 0.000 0.494 43 F N 0.254 120.149 119.950 -0.093 0.000 2.797 43 F HA 0.381 4.908 4.527 0.000 0.000 0.302 43 F C 0.063 175.849 175.800 -0.023 0.000 1.130 43 F CA -0.700 57.237 58.000 -0.105 0.000 1.387 43 F CB 0.090 39.017 39.000 -0.123 0.000 1.107 43 F HN 0.129 nan 8.300 nan 0.000 0.577 44 Y N 0.302 120.760 120.300 0.263 0.000 2.485 44 Y HA 0.374 4.924 4.550 0.000 0.000 0.345 44 Y C 0.119 176.090 175.900 0.119 0.000 0.998 44 Y CA -2.448 55.772 58.100 0.200 0.000 1.059 44 Y CB 0.833 39.415 38.460 0.203 0.000 1.234 44 Y HN -0.096 nan 8.280 nan 0.000 0.461 45 N N 0.394 119.262 118.700 0.280 0.000 3.002 45 N HA 0.311 5.051 4.740 0.000 0.000 0.331 45 N C 0.537 176.129 175.510 0.137 0.000 1.384 45 N CA -1.056 52.094 53.050 0.167 0.000 0.780 45 N CB 0.524 39.080 38.487 0.114 0.000 1.492 45 N HN 0.550 nan 8.380 nan 0.000 0.608 46 R N -1.443 119.117 120.500 0.099 0.000 2.241 46 R HA 0.032 4.373 4.340 0.000 0.000 0.224 46 R C -0.462 175.886 176.300 0.081 0.000 1.101 46 R CA 1.394 57.549 56.100 0.092 0.000 0.995 46 R CB -0.385 29.964 30.300 0.082 0.000 0.870 46 R HN 0.432 nan 8.270 nan 0.000 0.463 47 D N 0.524 120.969 120.400 0.074 0.000 2.360 47 D HA 0.077 4.717 4.640 0.000 0.000 0.210 47 D C -0.216 176.122 176.300 0.064 0.000 1.047 47 D CA 0.250 54.284 54.000 0.056 0.000 0.854 47 D CB 0.448 41.276 40.800 0.048 0.000 0.936 47 D HN 0.092 nan 8.370 nan 0.000 0.514 48 S N 0.818 116.574 115.700 0.094 0.000 2.533 48 S HA 0.180 4.650 4.470 0.000 0.000 0.282 48 S C 0.579 175.217 174.600 0.063 0.000 1.304 48 S CA -0.056 58.214 58.200 0.118 0.000 1.063 48 S CB 0.788 64.112 63.200 0.208 0.000 0.881 48 S HN 0.101 nan 8.310 nan 0.000 0.493 49 I N 3.644 124.268 120.570 0.089 0.000 2.354 49 I HA 0.357 4.527 4.170 0.000 0.000 0.292 49 I C -0.601 175.613 176.117 0.163 0.000 0.989 49 I CA -0.530 60.815 61.300 0.075 0.000 1.188 49 I CB 1.057 39.067 38.000 0.016 0.000 1.342 49 I HN 0.532 nan 8.210 nan 0.000 0.457 50 F N 8.309 128.274 119.950 0.025 0.000 2.388 50 F HA 0.516 5.044 4.527 0.000 0.000 0.358 50 F C -1.344 174.512 175.800 0.094 0.000 1.122 50 F CA -0.701 57.317 58.000 0.029 0.000 1.056 50 F CB 0.864 39.833 39.000 -0.052 0.000 1.155 50 F HN 0.251 nan 8.300 nan 0.000 0.461 51 F N 7.207 126.797 119.950 -0.600 0.000 2.496 51 F HA 0.285 4.813 4.527 0.000 0.000 0.341 51 F C -0.791 174.681 175.800 -0.546 0.000 1.134 51 F CA -1.516 56.236 58.000 -0.413 0.000 0.968 51 F CB 0.658 39.529 39.000 -0.215 0.000 1.205 51 F HN 0.431 nan 8.300 nan 0.000 0.436 52 D N 5.762 125.931 120.400 -0.386 0.000 2.422 52 D HA 0.076 4.717 4.640 0.000 0.000 0.227 52 D C 0.976 176.942 176.300 -0.557 0.000 1.190 52 D CA 0.132 53.919 54.000 -0.355 0.000 0.905 52 D CB 0.958 41.764 40.800 0.009 0.000 1.034 52 D HN 0.754 nan 8.370 nan 0.000 0.507 53 K N 1.743 121.629 120.400 -0.856 0.000 2.148 53 K HA -0.120 4.200 4.320 0.000 0.000 0.204 53 K C 1.610 177.970 176.600 -0.401 0.000 1.050 53 K CA 1.426 57.077 56.287 -1.060 0.000 0.942 53 K CB 0.230 32.212 32.500 -0.864 0.000 0.724 53 K HN 0.407 nan 8.250 nan 0.000 0.446 54 T N -1.373 113.068 114.554 -0.187 0.000 2.821 54 T HA -0.027 4.323 4.350 0.000 0.000 0.267 54 T C 1.929 176.670 174.700 0.069 0.000 1.046 54 T CA 0.972 63.072 62.100 0.001 0.000 1.139 54 T CB -0.215 68.706 68.868 0.088 0.000 0.871 54 T HN 0.217 nan 8.240 nan 0.000 0.454 55 A N 1.279 124.140 122.820 0.068 0.000 2.178 55 A HA 0.293 4.613 4.320 0.000 0.000 0.211 55 A C 1.157 178.721 177.584 -0.033 0.000 1.157 55 A CA 0.450 52.479 52.037 -0.013 0.000 0.780 55 A CB -0.778 18.215 19.000 -0.011 0.000 0.828 55 A HN 0.510 nan 8.150 nan 0.000 0.476 56 N N -0.354 118.321 118.700 -0.042 0.000 2.725 56 N HA -0.141 4.599 4.740 0.000 0.000 0.251 56 N C -0.980 174.587 175.510 0.094 0.000 1.031 56 N CA 0.564 53.653 53.050 0.064 0.000 0.720 56 N CB -0.784 37.733 38.487 0.051 0.000 0.930 56 N HN 0.352 nan 8.380 nan 0.000 0.543 57 R N 0.976 121.522 120.500 0.075 0.000 2.439 57 R HA 0.403 4.744 4.340 0.000 0.000 0.310 57 R C -0.071 176.200 176.300 -0.047 0.000 0.955 57 R CA -0.551 55.507 56.100 -0.069 0.000 0.853 57 R CB 1.475 31.727 30.300 -0.079 0.000 1.171 57 R HN 0.304 nan 8.270 nan 0.000 0.449 58 K N 2.640 122.839 120.400 -0.336 0.000 2.324 58 K HA 0.492 4.812 4.320 0.000 0.000 0.253 58 K C -1.365 174.786 176.600 -0.749 0.000 0.932 58 K CA -0.583 55.504 56.287 -0.333 0.000 0.799 58 K CB 1.307 33.583 32.500 -0.373 0.000 1.154 58 K HN 0.408 nan 8.250 nan 0.000 0.425 59 Y N 0.600 120.883 120.300 -0.028 0.000 2.406 59 Y HA 0.326 4.876 4.550 0.000 0.000 0.340 59 Y C -0.508 175.379 175.900 -0.021 0.000 0.975 59 Y CA -0.797 57.265 58.100 -0.064 0.000 1.056 59 Y CB 2.658 41.046 38.460 -0.119 0.000 1.210 59 Y HN 0.396 nan 8.280 nan 0.000 0.448 60 T N 2.147 116.753 114.554 0.086 0.000 2.841 60 T HA 0.706 5.056 4.350 0.000 0.000 0.285 60 T C -0.158 174.629 174.700 0.146 0.000 0.991 60 T CA -0.530 61.604 62.100 0.057 0.000 0.966 60 T CB 1.329 70.183 68.868 -0.023 0.000 0.962 60 T HN 1.148 nan 8.240 nan 0.000 0.438 61 G N 1.455 110.300 108.800 0.074 0.000 2.788 61 G HA2 0.147 4.108 3.960 0.000 0.000 0.686 61 G HA3 0.147 4.108 3.960 0.000 0.000 0.686 61 G C 0.825 175.706 174.900 -0.033 0.000 1.147 61 G CA -0.251 44.897 45.100 0.080 0.000 0.755 61 G HN 1.032 nan 8.290 nan 0.000 0.634 62 G N 0.744 109.520 108.800 -0.040 0.000 2.469 62 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 62 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 62 G C 1.728 176.574 174.900 -0.091 0.000 1.150 62 G CA 1.829 46.925 45.100 -0.007 0.000 0.763 62 G HN 1.057 nan 8.290 nan 0.000 0.561 63 R N -0.614 119.771 120.500 -0.192 0.000 2.081 63 R HA -0.051 4.289 4.340 0.000 0.000 0.235 63 R C 2.240 178.262 176.300 -0.464 0.000 1.131 63 R CA 1.539 57.398 56.100 -0.401 0.000 0.960 63 R CB -0.381 29.524 30.300 -0.657 0.000 0.856 63 R HN 0.384 nan 8.270 nan 0.000 0.436 64 F N 0.511 120.425 119.950 -0.061 0.000 2.293 64 F HA 0.071 4.598 4.527 0.000 0.000 0.297 64 F C 2.101 177.837 175.800 -0.107 0.000 1.089 64 F CA 0.510 58.485 58.000 -0.042 0.000 1.377 64 F CB -0.201 38.820 39.000 0.035 0.000 1.051 64 F HN -0.043 nan 8.300 nan 0.000 0.511 65 I N -0.055 120.506 120.570 -0.015 0.000 2.179 65 I HA -0.304 3.866 4.170 0.000 0.000 0.242 65 I C 2.294 178.301 176.117 -0.182 0.000 1.088 65 I CA 1.518 62.732 61.300 -0.143 0.000 1.357 65 I CB -0.478 37.338 38.000 -0.308 0.000 1.051 65 I HN 0.049 nan 8.210 nan 0.000 0.409 66 I N 0.496 120.943 120.570 -0.205 0.000 2.226 66 I HA -0.293 3.878 4.170 0.000 0.000 0.245 66 I C 2.070 177.959 176.117 -0.380 0.000 1.100 66 I CA 1.273 62.352 61.300 -0.369 0.000 1.374 66 I CB -0.491 37.221 38.000 -0.480 0.000 1.057 66 I HN 0.227 nan 8.210 nan 0.000 0.413 67 D N 0.749 120.988 120.400 -0.269 0.000 2.104 67 D HA -0.239 4.401 4.640 0.000 0.000 0.194 67 D C 1.899 178.067 176.300 -0.220 0.000 0.994 67 D CA 1.353 55.233 54.000 -0.198 0.000 0.830 67 D CB -0.375 40.371 40.800 -0.090 0.000 0.959 67 D HN 0.314 nan 8.370 nan 0.000 0.452 68 F N 1.314 120.988 119.950 -0.461 0.000 2.095 68 F HA -0.141 4.386 4.527 0.000 0.000 0.298 68 F C 2.025 177.493 175.800 -0.554 0.000 1.104 68 F CA 1.225 58.821 58.000 -0.674 0.000 1.232 68 F CB -0.586 37.601 39.000 -1.355 0.000 0.987 68 F HN -0.086 nan 8.300 nan 0.000 0.475 69 L N 0.150 120.802 121.223 -0.952 0.000 2.046 69 L HA -0.179 4.161 4.340 0.000 0.000 0.208 69 L C 2.643 179.200 176.870 -0.521 0.000 1.077 69 L CA 1.363 55.618 54.840 -0.975 0.000 0.747 69 L CB -0.859 40.938 42.059 -0.438 0.000 0.896 69 L HN 0.135 nan 8.230 nan 0.000 0.432 70 E N 0.385 120.427 120.200 -0.264 0.000 2.085 70 E HA -0.204 4.147 4.350 0.000 0.000 0.194 70 E C 2.339 178.846 176.600 -0.155 0.000 0.994 70 E CA 1.279 57.623 56.400 -0.093 0.000 0.801 70 E CB -0.091 29.564 29.700 -0.075 0.000 0.743 70 E HN 0.486 nan 8.360 nan 0.000 0.453 71 R N 0.210 120.566 120.500 -0.241 0.000 2.062 71 R HA 0.003 4.343 4.340 0.000 0.000 0.229 71 R C 2.421 178.570 176.300 -0.251 0.000 1.128 71 R CA 1.092 57.075 56.100 -0.196 0.000 0.960 71 R CB -0.361 29.846 30.300 -0.156 0.000 0.855 71 R HN 0.084 nan 8.270 nan 0.000 0.432 72 A N 0.808 123.340 122.820 -0.481 0.000 1.908 72 A HA -0.175 4.145 4.320 0.000 0.000 0.218 72 A C 1.203 178.639 177.584 -0.247 0.000 1.181 72 A CA 1.384 53.106 52.037 -0.525 0.000 0.627 72 A CB -0.585 17.806 19.000 -1.016 0.000 0.818 72 A HN 0.484 nan 8.150 nan 0.000 0.445 73 H N -0.708 118.235 119.070 -0.211 0.000 2.505 73 H HA 0.206 4.763 4.556 0.000 0.000 0.286 73 H C -0.179 175.156 175.328 0.011 0.000 1.072 73 H CA -0.248 55.780 56.048 -0.034 0.000 1.141 73 H CB 0.052 29.752 29.762 -0.102 0.000 1.550 73 H HN 0.711 nan 8.280 nan 0.000 0.547 74 Q N 0.606 120.457 119.800 0.084 0.000 2.269 74 Q HA 0.082 4.422 4.340 0.000 0.000 0.300 74 Q C 1.167 177.213 176.000 0.077 0.000 1.070 74 Q CA 0.871 56.704 55.803 0.050 0.000 0.957 74 Q CB 0.381 29.132 28.738 0.021 0.000 1.131 74 Q HN 0.384 nan 8.270 nan 0.000 0.377 75 G N 1.422 110.235 108.800 0.022 0.000 2.143 75 G HA2 -0.293 3.668 3.960 0.000 0.000 0.248 75 G HA3 -0.293 3.668 3.960 0.000 0.000 0.248 75 G C 0.093 174.964 174.900 -0.048 0.000 0.991 75 G CA -0.133 44.965 45.100 -0.003 0.000 0.689 75 G HN 1.131 nan 8.290 nan 0.000 0.522 76 V N -0.066 119.800 119.914 -0.081 0.000 2.814 76 V HA 0.289 4.409 4.120 0.000 0.000 0.307 76 V C 1.745 177.685 176.094 -0.257 0.000 1.089 76 V CA 1.133 63.284 62.300 -0.247 0.000 1.212 76 V CB 0.978 32.623 31.823 -0.296 0.000 0.912 76 V HN 0.272 nan 8.190 nan 0.000 0.497 77 L N 5.119 126.141 121.223 -0.335 0.000 2.221 77 L HA 0.401 4.741 4.340 0.000 0.000 0.202 77 L C 0.935 177.672 176.870 -0.222 0.000 1.074 77 L CA 1.135 55.836 54.840 -0.233 0.000 0.795 77 L CB -0.225 41.710 42.059 -0.206 0.000 0.960 77 L HN 0.774 nan 8.230 nan 0.000 0.458 78 E N -1.949 118.058 120.200 -0.321 0.000 2.352 78 E HA 0.401 4.752 4.350 0.000 0.000 0.280 78 E C -1.822 174.648 176.600 -0.216 0.000 0.930 78 E CA -0.655 55.620 56.400 -0.210 0.000 0.765 78 E CB 2.646 32.261 29.700 -0.143 0.000 1.219 78 E HN -0.160 nan 8.360 nan 0.000 0.434 79 Y N 1.608 121.793 120.300 -0.190 0.000 2.399 79 Y HA 0.351 4.901 4.550 0.000 0.000 0.327 79 Y C -1.875 174.066 175.900 0.069 0.000 1.111 79 Y CA -0.687 57.369 58.100 -0.074 0.000 1.047 79 Y CB 1.533 39.974 38.460 -0.032 0.000 1.259 79 Y HN 0.489 nan 8.280 nan 0.000 0.434 80 D N 4.554 124.836 120.400 -0.195 0.000 2.753 80 D HA 0.236 4.876 4.640 0.000 0.000 0.224 80 D C -1.922 174.276 176.300 -0.171 0.000 1.213 80 D CA -0.336 53.569 54.000 -0.157 0.000 0.833 80 D CB 2.456 43.258 40.800 0.004 0.000 1.607 80 D HN 0.337 nan 8.370 nan 0.000 0.463 81 F N 1.922 121.660 119.950 -0.354 0.000 2.347 81 F HA 0.365 4.892 4.527 0.000 0.000 0.366 81 F C -0.420 175.201 175.800 -0.298 0.000 1.107 81 F CA -0.851 56.853 58.000 -0.493 0.000 1.058 81 F CB 0.241 38.893 39.000 -0.580 0.000 1.236 81 F HN 0.067 nan 8.300 nan 0.000 0.456 82 N N 7.153 125.563 118.700 -0.482 0.000 2.437 82 N HA 0.337 5.078 4.740 0.000 0.000 0.243 82 N C -0.647 174.463 175.510 -0.666 0.000 1.041 82 N CA -0.298 52.493 53.050 -0.432 0.000 0.940 82 N CB 0.895 39.250 38.487 -0.221 0.000 1.133 82 N HN 0.467 nan 8.380 nan 0.000 0.506 83 I N 2.024 122.193 120.570 -0.669 0.000 2.452 83 I HA -0.021 4.149 4.170 0.000 0.000 0.287 83 I C 1.169 177.114 176.117 -0.286 0.000 1.079 83 I CA 0.199 61.140 61.300 -0.599 0.000 1.387 83 I CB 0.840 38.572 38.000 -0.446 0.000 1.404 83 I HN 0.603 nan 8.210 nan 0.000 0.522 84 E N 3.350 123.433 120.200 -0.196 0.000 2.166 84 E HA 0.001 4.351 4.350 0.000 0.000 0.192 84 E C -0.023 176.619 176.600 0.070 0.000 0.967 84 E CA 0.545 56.911 56.400 -0.057 0.000 0.840 84 E CB 0.373 30.055 29.700 -0.029 0.000 0.795 84 E HN 0.586 nan 8.360 nan 0.000 0.470 88 N N 1.256 120.028 118.700 0.119 0.000 2.329 88 N HA 0.754 5.494 4.740 0.000 0.000 0.282 88 N C -1.967 173.602 175.510 0.098 0.000 1.198 88 N CA -0.481 52.595 53.050 0.043 0.000 0.790 88 N CB 2.513 41.002 38.487 0.003 0.000 1.579 88 N HN 1.317 nan 8.380 nan 0.000 0.475 89 A N 0.737 123.597 122.820 0.066 0.000 2.409 89 A HA 0.718 5.038 4.320 0.000 0.000 0.300 89 A C 0.996 178.601 177.584 0.035 0.000 1.273 89 A CA 0.147 52.221 52.037 0.062 0.000 0.774 89 A CB -0.077 18.968 19.000 0.075 0.000 1.144 89 A HN 1.475 nan 8.150 nan 0.000 0.472 90 G N 2.168 110.986 108.800 0.030 0.000 2.634 90 G HA2 -0.288 3.672 3.960 0.000 0.000 0.309 90 G HA3 -0.288 3.672 3.960 0.000 0.000 0.309 90 G C 1.370 176.279 174.900 0.014 0.000 1.265 90 G CA 1.320 46.432 45.100 0.021 0.000 0.998 90 G HN 2.101 nan 8.290 nan 0.000 0.551 91 S N -0.397 115.309 115.700 0.011 0.000 2.650 91 S HA 0.442 4.913 4.470 0.000 0.000 0.219 91 S C 0.708 175.303 174.600 -0.009 0.000 0.960 91 S CA 1.015 59.218 58.200 0.005 0.000 0.925 91 S CB 0.276 63.482 63.200 0.010 0.000 0.775 91 S HN 1.274 nan 8.310 nan 0.000 0.525 92 L N 2.576 123.793 121.223 -0.010 0.000 2.257 92 L HA 0.556 4.896 4.340 0.000 0.000 0.290 92 L C -0.854 175.980 176.870 -0.059 0.000 1.044 92 L CA -0.424 54.398 54.840 -0.030 0.000 0.810 92 L CB 1.280 43.331 42.059 -0.014 0.000 1.193 92 L HN 0.083 nan 8.230 nan 0.000 0.425 93 V N 6.095 125.954 119.914 -0.092 0.000 2.435 93 V HA 0.602 4.722 4.120 0.000 0.000 0.290 93 V C 0.139 176.106 176.094 -0.211 0.000 1.030 93 V CA -0.542 61.675 62.300 -0.139 0.000 0.881 93 V CB 1.655 33.416 31.823 -0.103 0.000 0.983 93 V HN 0.598 nan 8.190 nan 0.000 0.445 97 G N 4.151 112.988 108.800 0.062 0.000 2.510 97 G HA2 0.366 4.326 3.960 0.000 0.000 0.277 97 G HA3 0.366 4.326 3.960 0.000 0.000 0.277 97 G C -2.145 172.776 174.900 0.034 0.000 1.223 97 G CA -0.402 44.618 45.100 -0.134 0.000 0.887 97 G HN 0.544 nan 8.290 nan 0.000 0.485 98 N N -0.567 118.100 118.700 -0.055 0.000 2.397 98 N HA 0.390 5.130 4.740 0.000 0.000 0.291 98 N C -1.876 173.704 175.510 0.117 0.000 1.065 98 N CA -0.365 52.738 53.050 0.089 0.000 0.884 98 N CB 2.028 40.539 38.487 0.039 0.000 1.551 98 N HN 0.344 nan 8.380 nan 0.000 0.487 99 Y N 2.349 122.835 120.300 0.309 0.000 2.365 99 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 99 Y C 0.777 176.852 175.900 0.291 0.000 1.016 99 Y CA -0.311 57.964 58.100 0.292 0.000 1.196 99 Y CB 0.540 39.170 38.460 0.284 0.000 1.167 99 Y HN 0.364 nan 8.280 nan 0.000 0.509 100 H N 5.468 124.694 119.070 0.261 0.000 2.519 100 H HA 0.299 4.855 4.556 0.000 0.000 0.316 100 H C -1.779 173.771 175.328 0.371 0.000 1.065 100 H CA -0.674 55.509 56.048 0.225 0.000 1.264 100 H CB 0.709 30.526 29.762 0.092 0.000 1.413 100 H HN 0.662 nan 8.280 nan 0.000 0.465 101 F N 5.643 125.515 119.950 -0.130 0.000 2.539 101 F HA 0.340 4.867 4.527 0.000 0.000 0.318 101 F C -1.374 174.222 175.800 -0.341 0.000 1.135 101 F CA -0.805 57.112 58.000 -0.138 0.000 0.915 101 F CB 1.280 40.296 39.000 0.026 0.000 1.176 101 F HN 0.448 nan 8.300 nan 0.000 0.440 102 K N 4.983 124.802 120.400 -0.968 0.000 2.413 102 K HA 0.803 5.124 4.320 0.000 0.000 0.257 102 K C -0.778 175.263 176.600 -0.932 0.000 0.946 102 K CA -0.563 55.309 56.287 -0.692 0.000 0.823 102 K CB 1.574 33.836 32.500 -0.396 0.000 1.109 102 K HN 0.963 nan 8.250 nan 0.000 0.427 103 G N 3.195 111.642 108.800 -0.590 0.000 2.441 103 G HA2 0.283 4.243 3.960 0.000 0.000 0.294 103 G HA3 0.283 4.243 3.960 0.000 0.000 0.294 103 G C -3.199 171.708 174.900 0.012 0.000 1.393 103 G CA -0.988 43.916 45.100 -0.325 0.000 0.796 103 G HN 0.331 nan 8.290 nan 0.000 0.494 104 P HA 0.181 nan 4.420 nan 0.000 0.264 104 P C 0.958 178.408 177.300 0.250 0.000 1.183 104 P CA 0.672 63.854 63.100 0.136 0.000 0.763 104 P CB 0.937 32.714 31.700 0.127 0.000 0.807 105 G N 2.203 111.115 108.800 0.187 0.000 2.880 105 G HA2 -0.114 3.846 3.960 0.000 0.000 0.209 105 G HA3 -0.114 3.846 3.960 0.000 0.000 0.209 105 G C 1.199 176.276 174.900 0.295 0.000 1.157 105 G CA 0.101 45.356 45.100 0.259 0.000 0.779 105 G HN 0.366 nan 8.290 nan 0.000 0.539 106 E N 1.117 121.434 120.200 0.196 0.000 2.065 106 E HA -0.257 4.093 4.350 0.000 0.000 0.201 106 E C 2.655 179.306 176.600 0.085 0.000 1.016 106 E CA 1.835 58.304 56.400 0.114 0.000 0.818 106 E CB -0.232 29.511 29.700 0.073 0.000 0.749 106 E HN 0.776 nan 8.360 nan 0.000 0.453 107 Q N -0.731 119.099 119.800 0.051 0.000 2.378 107 Q HA -0.052 4.288 4.340 0.000 0.000 0.205 107 Q C 1.010 176.883 176.000 -0.211 0.000 0.954 107 Q CA 0.775 56.508 55.803 -0.117 0.000 0.901 107 Q CB -0.151 28.439 28.738 -0.247 0.000 0.981 107 Q HN 0.282 nan 8.270 nan 0.000 0.483 108 F N 0.855 120.811 119.950 0.010 0.000 2.731 108 F HA 0.373 4.900 4.527 0.000 0.000 0.304 108 F C 1.356 177.170 175.800 0.023 0.000 1.133 108 F CA 0.407 58.417 58.000 0.016 0.000 1.380 108 F CB 0.559 39.584 39.000 0.043 0.000 1.079 108 F HN 0.262 nan 8.300 nan 0.000 0.550 109 G N 0.484 109.370 108.800 0.143 0.000 2.136 109 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 109 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 109 G C 0.314 175.276 174.900 0.102 0.000 0.989 109 G CA -0.264 44.895 45.100 0.097 0.000 0.682 109 G HN 0.230 nan 8.290 nan 0.000 0.522 110 K N 0.798 121.276 120.400 0.130 0.000 2.954 110 K HA 0.286 4.606 4.320 0.000 0.000 0.171 110 K C -2.709 173.945 176.600 0.089 0.000 1.079 110 K CA -1.548 54.799 56.287 0.100 0.000 0.908 110 K CB 2.199 34.760 32.500 0.102 0.000 1.142 110 K HN 0.241 nan 8.250 nan 0.000 0.613 111 P HA -0.042 nan 4.420 nan 0.000 0.266 111 P C 0.899 178.226 177.300 0.046 0.000 1.195 111 P CA 0.893 64.027 63.100 0.057 0.000 0.768 111 P CB 0.629 32.354 31.700 0.042 0.000 0.838 112 G N 1.454 110.279 108.800 0.042 0.000 2.184 112 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 112 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 112 G C 0.089 175.007 174.900 0.029 0.000 0.975 112 G CA 0.357 45.475 45.100 0.031 0.000 0.642 112 G HN 0.588 nan 8.290 nan 0.000 0.536 113 K N -0.504 119.918 120.400 0.037 0.000 2.295 113 K HA 0.729 5.050 4.320 0.000 0.000 0.239 113 K C -0.292 176.324 176.600 0.026 0.000 0.991 113 K CA -1.182 55.122 56.287 0.028 0.000 0.845 113 K CB 1.510 34.028 32.500 0.031 0.000 1.197 113 K HN -0.006 nan 8.250 nan 0.000 0.441 114 I N 3.491 124.064 120.570 0.005 0.000 2.339 114 I HA 0.236 4.407 4.170 0.000 0.000 0.290 114 I C -0.043 176.056 176.117 -0.031 0.000 0.994 114 I CA -0.830 60.459 61.300 -0.018 0.000 1.191 114 I CB 0.600 38.576 38.000 -0.039 0.000 1.343 114 I HN 0.529 nan 8.210 nan 0.000 0.458 115 I N 3.441 123.978 120.570 -0.055 0.000 2.664 115 I HA 0.686 4.856 4.170 0.000 0.000 0.308 115 I C -0.323 175.736 176.117 -0.097 0.000 0.984 115 I CA -0.235 61.017 61.300 -0.081 0.000 1.213 115 I CB 1.256 39.168 38.000 -0.147 0.000 1.379 115 I HN 0.341 nan 8.210 nan 0.000 0.501 116 D N 3.190 123.563 120.400 -0.045 0.000 2.602 116 D HA 0.548 5.189 4.640 0.000 0.000 0.245 116 D C -1.343 175.005 176.300 0.080 0.000 1.325 116 D CA -0.163 53.846 54.000 0.015 0.000 0.952 116 D CB 1.780 42.613 40.800 0.055 0.000 1.317 116 D HN 0.707 nan 8.370 nan 0.000 0.577 117 V N 0.354 120.349 119.914 0.135 0.000 2.962 117 V HA 1.029 5.149 4.120 0.000 0.000 0.313 117 V C -0.791 175.477 176.094 0.290 0.000 1.099 117 V CA -1.055 61.346 62.300 0.170 0.000 0.971 117 V CB 1.732 33.631 31.823 0.126 0.000 1.028 117 V HN 0.639 nan 8.190 nan 0.000 0.430 118 A N 4.591 127.551 122.820 0.232 0.000 2.522 118 A HA 0.842 5.162 4.320 0.000 0.000 0.285 118 A C -0.784 176.912 177.584 0.186 0.000 1.198 118 A CA -0.396 51.781 52.037 0.232 0.000 0.742 118 A CB 0.409 19.490 19.000 0.136 0.000 1.176 118 A HN 0.901 nan 8.150 nan 0.000 0.444 119 I N 3.405 124.114 120.570 0.232 0.000 2.330 119 I HA 0.314 4.484 4.170 0.000 0.000 0.289 119 I C -2.441 173.793 176.117 0.194 0.000 1.001 119 I CA -2.306 59.109 61.300 0.192 0.000 1.193 119 I CB 2.045 40.160 38.000 0.192 0.000 1.345 119 I HN 0.327 nan 8.210 nan 0.000 0.461 120 P HA 0.200 nan 4.420 nan 0.000 0.266 120 P C -0.732 176.656 177.300 0.145 0.000 1.195 120 P CA 0.052 63.226 63.100 0.123 0.000 0.768 120 P CB 0.818 32.566 31.700 0.079 0.000 0.838 121 A N 2.085 125.022 122.820 0.196 0.000 2.608 121 A HA 0.620 4.940 4.320 0.000 0.000 0.292 121 A C -1.573 176.144 177.584 0.222 0.000 1.066 121 A CA -0.480 51.692 52.037 0.224 0.000 0.676 121 A CB 1.114 20.374 19.000 0.435 0.000 1.277 121 A HN 0.252 nan 8.150 nan 0.000 0.413 122 V N 0.952 120.962 119.914 0.160 0.000 2.540 122 V HA 0.725 4.845 4.120 0.000 0.000 0.302 122 V C -0.237 175.919 176.094 0.102 0.000 1.035 122 V CA -0.335 62.048 62.300 0.138 0.000 0.873 122 V CB 1.866 33.737 31.823 0.080 0.000 0.992 122 V HN 0.923 nan 8.190 nan 0.000 0.428 123 T N 3.355 117.964 114.554 0.092 0.000 2.812 123 T HA 0.542 4.893 4.350 0.000 0.000 0.282 123 T C -0.187 174.482 174.700 -0.053 0.000 0.990 123 T CA -0.468 61.632 62.100 0.001 0.000 0.960 123 T CB 1.475 70.285 68.868 -0.097 0.000 0.948 123 T HN 0.863 nan 8.240 nan 0.000 0.438 124 S N 3.696 119.348 115.700 -0.080 0.000 2.503 124 S HA 0.815 5.285 4.470 0.000 0.000 0.301 124 S C -0.802 173.721 174.600 -0.128 0.000 1.087 124 S CA -0.946 57.192 58.200 -0.103 0.000 1.042 124 S CB 0.759 63.914 63.200 -0.075 0.000 1.043 124 S HN 0.556 nan 8.310 nan 0.000 0.489 125 L N 2.030 123.169 121.223 -0.139 0.000 2.356 125 L HA 0.594 4.935 4.340 0.000 0.000 0.277 125 L C -0.498 176.319 176.870 -0.088 0.000 0.996 125 L CA -0.919 53.832 54.840 -0.149 0.000 0.822 125 L CB 1.972 43.888 42.059 -0.238 0.000 1.256 125 L HN 0.620 nan 8.230 nan 0.000 0.413 126 K N 4.247 124.619 120.400 -0.046 0.000 2.253 126 K HA 0.585 4.905 4.320 0.000 0.000 0.277 126 K C -1.155 175.436 176.600 -0.015 0.000 1.053 126 K CA -0.071 56.205 56.287 -0.019 0.000 0.892 126 K CB 0.596 33.100 32.500 0.006 0.000 1.102 126 K HN 0.487 nan 8.250 nan 0.000 0.469 127 L N 3.028 124.243 121.223 -0.013 0.000 2.322 127 L HA 0.428 4.768 4.340 0.000 0.000 0.279 127 L C 0.350 177.234 176.870 0.025 0.000 1.036 127 L CA -1.008 53.836 54.840 0.006 0.000 0.807 127 L CB 1.390 43.454 42.059 0.008 0.000 1.226 127 L HN 0.712 nan 8.230 nan 0.000 0.433 131 N N 1.555 120.256 118.700 0.002 0.000 2.280 131 N HA 0.135 4.875 4.740 0.000 0.000 0.192 131 N C -0.464 175.026 175.510 -0.033 0.000 1.109 131 N CA 0.289 53.334 53.050 -0.009 0.000 0.855 131 N CB 0.341 38.831 38.487 0.005 0.000 0.974 131 N HN 0.262 nan 8.380 nan 0.000 0.482 132 R N 0.556 121.042 120.500 -0.023 0.000 3.261 132 R HA -0.157 4.184 4.340 0.000 0.000 0.257 132 R C -0.487 175.776 176.300 -0.061 0.000 1.014 132 R CA 0.491 56.560 56.100 -0.051 0.000 0.681 132 R CB -2.641 27.583 30.300 -0.127 0.000 1.155 132 R HN 0.412 nan 8.270 nan 0.000 0.424 133 R N -0.638 119.896 120.500 0.058 0.000 2.854 133 R HA 0.588 4.928 4.340 0.000 0.000 0.271 133 R C -0.247 176.153 176.300 0.167 0.000 0.994 133 R CA -1.107 55.077 56.100 0.139 0.000 0.945 133 R CB 2.248 32.615 30.300 0.112 0.000 1.194 133 R HN -0.047 nan 8.270 nan 0.000 0.476 134 V N 2.225 122.253 119.914 0.190 0.000 2.368 134 V HA 0.037 4.158 4.120 0.000 0.000 0.266 134 V C 1.490 177.686 176.094 0.170 0.000 1.045 134 V CA 0.125 62.464 62.300 0.065 0.000 0.899 134 V CB 0.955 32.668 31.823 -0.183 0.000 1.006 134 V HN 1.032 nan 8.190 nan 0.000 0.470 135 T N 1.174 115.792 114.554 0.105 0.000 2.978 135 T HA 0.090 4.440 4.350 0.000 0.000 0.262 135 T C 0.518 175.282 174.700 0.107 0.000 1.063 135 T CA 0.459 62.623 62.100 0.107 0.000 1.140 135 T CB 0.340 69.250 68.868 0.070 0.000 0.886 135 T HN 0.594 nan 8.240 nan 0.000 0.470 136 E N 0.053 120.311 120.200 0.097 0.000 2.287 136 E HA 0.289 4.639 4.350 0.000 0.000 0.274 136 E C -1.846 174.838 176.600 0.140 0.000 0.896 136 E CA -0.734 55.733 56.400 0.112 0.000 0.788 136 E CB 1.455 31.198 29.700 0.072 0.000 1.244 136 E HN 0.600 nan 8.360 nan 0.000 0.408 137 H N 3.907 123.017 119.070 0.066 0.000 2.551 137 H HA 0.509 5.066 4.556 0.000 0.000 0.321 137 H C -1.433 173.836 175.328 -0.098 0.000 1.028 137 H CA -0.827 55.249 56.048 0.048 0.000 1.215 137 H CB 1.041 30.956 29.762 0.255 0.000 1.414 137 H HN 0.156 nan 8.280 nan 0.000 0.480 138 V N 5.531 125.533 119.914 0.146 0.000 2.448 138 V HA 0.167 4.287 4.120 0.000 0.000 0.295 138 V C -0.447 175.638 176.094 -0.015 0.000 1.025 138 V CA -0.775 61.519 62.300 -0.009 0.000 0.859 138 V CB 1.526 33.342 31.823 -0.013 0.000 0.988 138 V HN 0.844 nan 8.190 nan 0.000 0.431 139 D N 4.314 124.621 120.400 -0.154 0.000 2.217 139 D HA 0.580 5.220 4.640 0.000 0.000 0.243 139 D C -0.536 175.684 176.300 -0.133 0.000 1.054 139 D CA -0.097 53.849 54.000 -0.090 0.000 0.838 139 D CB 2.168 42.915 40.800 -0.089 0.000 1.162 139 D HN 0.348 nan 8.370 nan 0.000 0.472 140 L N 3.779 124.965 121.223 -0.062 0.000 2.337 140 L HA 0.394 4.734 4.340 0.000 0.000 0.269 140 L C -0.695 176.144 176.870 -0.052 0.000 1.018 140 L CA -0.632 54.170 54.840 -0.063 0.000 0.876 140 L CB 0.845 42.883 42.059 -0.035 0.000 1.236 140 L HN 0.131 nan 8.230 nan 0.000 0.436 141 I N 1.510 121.996 120.570 -0.141 0.000 2.412 141 I HA 0.198 4.369 4.170 0.000 0.000 0.296 141 I C 0.186 176.095 176.117 -0.346 0.000 0.987 141 I CA -0.429 60.691 61.300 -0.301 0.000 1.180 141 I CB 1.870 39.456 38.000 -0.690 0.000 1.340 141 I HN 0.426 nan 8.210 nan 0.000 0.455 142 D N 5.140 125.413 120.400 -0.211 0.000 2.551 142 D HA 0.056 4.697 4.640 0.000 0.000 0.223 142 D C 0.771 177.021 176.300 -0.083 0.000 1.144 142 D CA -0.045 53.900 54.000 -0.092 0.000 1.025 142 D CB 0.077 40.876 40.800 -0.001 0.000 1.085 142 D HN 0.272 nan 8.370 nan 0.000 0.506 143 Y N 0.953 121.300 120.300 0.078 0.000 2.352 143 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 143 Y C 2.300 178.245 175.900 0.076 0.000 1.136 143 Y CA 0.733 58.882 58.100 0.082 0.000 1.227 143 Y CB -0.266 38.232 38.460 0.063 0.000 0.991 143 Y HN 0.340 nan 8.280 nan 0.000 0.545 144 Q N 0.415 120.330 119.800 0.191 0.000 2.084 144 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 144 Q C 0.960 177.028 176.000 0.114 0.000 0.978 144 Q CA 1.357 57.240 55.803 0.133 0.000 0.844 144 Q CB -0.556 28.239 28.738 0.096 0.000 0.898 144 Q HN 0.297 nan 8.270 nan 0.000 0.426 148 D N 1.988 122.443 120.400 0.091 0.000 2.117 148 D HA -0.065 4.576 4.640 0.000 0.000 0.197 148 D C 1.903 178.243 176.300 0.067 0.000 0.987 148 D CA 1.453 55.495 54.000 0.071 0.000 0.829 148 D CB -0.260 40.578 40.800 0.064 0.000 0.961 148 D HN 0.610 nan 8.370 nan 0.000 0.460 149 Q N -0.088 119.758 119.800 0.076 0.000 2.079 149 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 149 Q C 2.489 178.527 176.000 0.063 0.000 0.974 149 Q CA 0.581 56.425 55.803 0.068 0.000 0.840 149 Q CB -0.047 28.738 28.738 0.078 0.000 0.898 149 Q HN 0.284 nan 8.270 nan 0.000 0.430 150 L N 0.553 121.821 121.223 0.076 0.000 2.191 150 L HA -0.084 4.257 4.340 0.000 0.000 0.212 150 L C 1.334 178.241 176.870 0.063 0.000 1.103 150 L CA 0.004 54.887 54.840 0.072 0.000 0.769 150 L CB -0.549 41.573 42.059 0.105 0.000 0.908 150 L HN 0.121 nan 8.230 nan 0.000 0.438 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481