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_D 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 0.014 0.000 1.382 17 E CA 0.000 56.407 56.400 0.012 0.000 0.976 17 E CB 0.000 29.707 29.700 0.011 0.000 0.812 20 Q N 0.513 120.327 119.800 0.024 0.000 2.152 20 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 20 Q C 1.062 177.083 176.000 0.035 0.000 0.985 20 Q CA 1.875 57.696 55.803 0.030 0.000 0.863 20 Q CB 0.039 28.794 28.738 0.028 0.000 0.904 20 Q HN 0.596 nan 8.270 nan 0.000 0.422 21 E N 0.701 120.918 120.200 0.028 0.000 2.077 21 E HA -0.177 4.173 4.350 0.000 0.000 0.193 21 E C 2.094 178.707 176.600 0.021 0.000 0.989 21 E CA 1.149 57.565 56.400 0.026 0.000 0.800 21 E CB -0.144 29.566 29.700 0.015 0.000 0.746 21 E HN 0.422 nan 8.360 nan 0.000 0.452 22 Q N 0.295 120.103 119.800 0.014 0.000 2.119 22 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 22 Q C 2.263 178.277 176.000 0.024 0.000 0.972 22 Q CA 1.146 56.953 55.803 0.006 0.000 0.847 22 Q CB -0.095 28.641 28.738 -0.004 0.000 0.903 22 Q HN 0.401 nan 8.270 nan 0.000 0.433 23 Q N 0.227 120.047 119.800 0.034 0.000 2.096 23 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 23 Q C 2.121 178.168 176.000 0.077 0.000 0.982 23 Q CA 1.003 56.834 55.803 0.047 0.000 0.850 23 Q CB -0.139 28.626 28.738 0.045 0.000 0.901 23 Q HN 0.242 nan 8.270 nan 0.000 0.422 24 L N 0.581 121.860 121.223 0.093 0.000 2.093 24 L HA -0.087 4.253 4.340 0.000 0.000 0.208 24 L C 2.174 179.123 176.870 0.131 0.000 1.085 24 L CA 1.855 56.791 54.840 0.160 0.000 0.755 24 L CB -0.772 41.388 42.059 0.169 0.000 0.904 24 L HN 0.120 nan 8.230 nan 0.000 0.435 25 A N -1.249 121.611 122.820 0.066 0.000 1.902 25 A HA -0.164 4.156 4.320 0.000 0.000 0.217 25 A C 2.274 179.906 177.584 0.081 0.000 1.181 25 A CA 2.025 54.089 52.037 0.044 0.000 0.623 25 A CB -1.068 17.939 19.000 0.012 0.000 0.818 25 A HN 0.280 nan 8.150 nan 0.000 0.443 26 V N 0.156 120.108 119.914 0.064 0.000 2.343 26 V HA -0.287 3.834 4.120 0.000 0.000 0.247 26 V C 2.453 178.580 176.094 0.056 0.000 1.051 26 V CA 2.372 64.705 62.300 0.055 0.000 1.036 26 V CB -0.692 31.152 31.823 0.034 0.000 0.654 26 V HN 0.553 nan 8.190 nan 0.000 0.451 27 K N -0.967 119.484 120.400 0.086 0.000 2.063 27 K HA -0.167 4.153 4.320 0.000 0.000 0.208 27 K C 1.258 177.871 176.600 0.020 0.000 1.048 27 K CA 1.239 57.597 56.287 0.119 0.000 0.928 27 K CB -0.294 32.354 32.500 0.246 0.000 0.713 27 K HN 0.514 nan 8.250 nan 0.000 0.442 31 A N 1.367 124.159 122.820 -0.047 0.000 1.930 31 A HA -0.008 4.312 4.320 0.000 0.000 0.217 31 A C 2.174 179.751 177.584 -0.012 0.000 1.175 31 A CA 1.301 53.329 52.037 -0.014 0.000 0.627 31 A CB -0.580 18.440 19.000 0.034 0.000 0.815 31 A HN 0.264 nan 8.150 nan 0.000 0.443 32 L N 0.072 121.235 121.223 -0.099 0.000 2.005 32 L HA -0.158 4.182 4.340 0.000 0.000 0.207 32 L C 2.866 179.886 176.870 0.250 0.000 1.072 32 L CA 2.348 57.208 54.840 0.033 0.000 0.744 32 L CB -0.478 41.500 42.059 -0.135 0.000 0.895 32 L HN 0.589 nan 8.230 nan 0.000 0.433 33 T N -3.178 111.481 114.554 0.175 0.000 2.995 33 T HA -0.193 4.157 4.350 0.000 0.000 0.269 33 T C 1.478 176.253 174.700 0.124 0.000 1.091 33 T CA 1.095 63.322 62.100 0.212 0.000 1.128 33 T CB -0.358 68.499 68.868 -0.017 0.000 0.891 33 T HN 0.703 nan 8.240 nan 0.000 0.492 34 E N 0.652 120.885 120.200 0.055 0.000 2.474 34 E HA -0.017 4.334 4.350 0.000 0.000 0.194 34 E C 0.124 176.704 176.600 -0.032 0.000 1.041 34 E CA -0.217 56.170 56.400 -0.021 0.000 0.874 34 E CB -0.767 28.921 29.700 -0.021 0.000 0.914 34 E HN 0.765 nan 8.360 nan 0.000 0.498 35 H N 0.408 119.406 119.070 -0.120 0.000 2.839 35 H HA -0.141 4.415 4.556 0.000 0.000 0.298 35 H C -0.764 174.190 175.328 -0.624 0.000 1.224 35 H CA 0.266 56.033 56.048 -0.468 0.000 1.144 35 H CB -1.208 28.243 29.762 -0.518 0.000 1.372 35 H HN 0.280 nan 8.280 nan 0.000 0.408 36 D N 0.232 120.539 120.400 -0.156 0.000 2.508 36 D HA 0.015 4.656 4.640 0.000 0.000 0.224 36 D C 0.697 177.010 176.300 0.022 0.000 1.171 36 D CA -0.134 53.817 54.000 -0.083 0.000 1.006 36 D CB -0.123 40.678 40.800 0.002 0.000 1.073 36 D HN 0.276 nan 8.370 nan 0.000 0.513 37 Y N 1.870 122.210 120.300 0.066 0.000 2.373 37 Y HA -0.035 4.516 4.550 0.000 0.000 0.293 37 Y C 2.337 178.272 175.900 0.059 0.000 1.129 37 Y CA 0.611 58.743 58.100 0.052 0.000 1.226 37 Y CB -0.319 38.151 38.460 0.017 0.000 1.000 37 Y HN 0.321 nan 8.280 nan 0.000 0.549 38 K N -0.180 120.330 120.400 0.183 0.000 2.057 38 K HA -0.150 4.170 4.320 0.000 0.000 0.207 38 K C 1.829 178.496 176.600 0.111 0.000 1.049 38 K CA 1.925 58.284 56.287 0.120 0.000 0.931 38 K CB -0.111 32.436 32.500 0.079 0.000 0.714 38 K HN 0.196 nan 8.250 nan 0.000 0.440 39 T N 1.467 116.095 114.554 0.124 0.000 2.770 39 T HA -0.108 4.242 4.350 0.000 0.000 0.263 39 T C 1.639 176.488 174.700 0.248 0.000 1.039 39 T CA 1.044 63.236 62.100 0.153 0.000 1.142 39 T CB -0.188 68.781 68.868 0.169 0.000 0.868 39 T HN 0.131 nan 8.240 nan 0.000 0.435 40 L N 1.141 122.510 121.223 0.244 0.000 2.042 40 L HA 0.022 4.362 4.340 0.000 0.000 0.210 40 L C 2.101 179.061 176.870 0.151 0.000 1.076 40 L CA 1.315 56.295 54.840 0.234 0.000 0.749 40 L CB -0.688 41.490 42.059 0.198 0.000 0.893 40 L HN 0.153 nan 8.230 nan 0.000 0.432 41 I N -0.440 120.232 120.570 0.170 0.000 2.454 41 I HA -0.241 3.929 4.170 0.000 0.000 0.254 41 I C 2.420 178.599 176.117 0.103 0.000 1.156 41 I CA 1.873 63.273 61.300 0.167 0.000 1.433 41 I CB -0.731 37.358 38.000 0.147 0.000 1.082 41 I HN 0.589 nan 8.210 nan 0.000 0.432 42 T N -2.687 111.892 114.554 0.041 0.000 3.007 42 T HA -0.135 4.215 4.350 0.000 0.000 0.270 42 T C 1.572 176.163 174.700 -0.182 0.000 1.107 42 T CA 0.998 63.046 62.100 -0.088 0.000 1.118 42 T CB -0.884 67.867 68.868 -0.195 0.000 0.889 42 T HN 0.280 nan 8.240 nan 0.000 0.506 43 F N 0.219 120.119 119.950 -0.083 0.000 2.789 43 F HA 0.377 4.904 4.527 0.000 0.000 0.300 43 F C 0.099 175.872 175.800 -0.045 0.000 1.132 43 F CA -0.653 57.279 58.000 -0.112 0.000 1.404 43 F CB 0.109 39.027 39.000 -0.136 0.000 1.114 43 F HN 0.131 nan 8.300 nan 0.000 0.584 44 Y N 0.362 120.827 120.300 0.275 0.000 2.468 44 Y HA 0.363 4.913 4.550 0.000 0.000 0.342 44 Y C 0.166 176.140 175.900 0.124 0.000 1.021 44 Y CA -2.420 55.803 58.100 0.204 0.000 1.079 44 Y CB 0.790 39.374 38.460 0.207 0.000 1.226 44 Y HN -0.098 nan 8.280 nan 0.000 0.460 45 N N 0.509 119.378 118.700 0.280 0.000 3.002 45 N HA 0.304 5.044 4.740 0.000 0.000 0.331 45 N C 0.599 176.193 175.510 0.139 0.000 1.384 45 N CA -1.007 52.144 53.050 0.169 0.000 0.780 45 N CB 0.483 39.039 38.487 0.115 0.000 1.492 45 N HN 0.557 nan 8.380 nan 0.000 0.608 46 R N -1.396 119.164 120.500 0.100 0.000 2.241 46 R HA 0.033 4.373 4.340 0.000 0.000 0.224 46 R C -0.411 175.940 176.300 0.084 0.000 1.101 46 R CA 1.407 57.564 56.100 0.094 0.000 0.995 46 R CB -0.375 29.975 30.300 0.082 0.000 0.870 46 R HN 0.429 nan 8.270 nan 0.000 0.463 47 D N 0.615 121.061 120.400 0.077 0.000 2.350 47 D HA 0.068 4.708 4.640 0.000 0.000 0.213 47 D C -0.192 176.148 176.300 0.067 0.000 1.031 47 D CA 0.288 54.323 54.000 0.059 0.000 0.861 47 D CB 0.391 41.221 40.800 0.050 0.000 0.926 47 D HN 0.103 nan 8.370 nan 0.000 0.520 48 S N 0.816 116.575 115.700 0.098 0.000 2.537 48 S HA 0.152 4.623 4.470 0.000 0.000 0.286 48 S C 0.599 175.241 174.600 0.070 0.000 1.299 48 S CA -0.017 58.257 58.200 0.123 0.000 1.067 48 S CB 0.752 64.089 63.200 0.229 0.000 0.864 48 S HN 0.106 nan 8.310 nan 0.000 0.494 49 I N 3.737 124.364 120.570 0.094 0.000 2.354 49 I HA 0.347 4.517 4.170 0.000 0.000 0.292 49 I C -0.599 175.614 176.117 0.161 0.000 0.989 49 I CA -0.530 60.818 61.300 0.080 0.000 1.188 49 I CB 1.033 39.047 38.000 0.023 0.000 1.342 49 I HN 0.529 nan 8.210 nan 0.000 0.457 50 F N 8.397 128.364 119.950 0.028 0.000 2.388 50 F HA 0.515 5.042 4.527 0.000 0.000 0.358 50 F C -1.340 174.514 175.800 0.091 0.000 1.122 50 F CA -0.706 57.314 58.000 0.033 0.000 1.056 50 F CB 0.853 39.821 39.000 -0.054 0.000 1.155 50 F HN 0.245 nan 8.300 nan 0.000 0.461 51 F N 7.154 126.733 119.950 -0.618 0.000 2.496 51 F HA 0.279 4.806 4.527 0.000 0.000 0.341 51 F C -0.796 174.680 175.800 -0.540 0.000 1.134 51 F CA -1.546 56.202 58.000 -0.420 0.000 0.968 51 F CB 0.668 39.541 39.000 -0.212 0.000 1.205 51 F HN 0.428 nan 8.300 nan 0.000 0.436 52 D N 5.711 125.893 120.400 -0.363 0.000 2.422 52 D HA 0.084 4.724 4.640 0.000 0.000 0.227 52 D C 1.023 177.003 176.300 -0.533 0.000 1.190 52 D CA 0.149 53.954 54.000 -0.325 0.000 0.905 52 D CB 0.924 41.753 40.800 0.047 0.000 1.034 52 D HN 0.727 nan 8.370 nan 0.000 0.507 53 K N 1.509 121.398 120.400 -0.851 0.000 2.097 53 K HA -0.131 4.189 4.320 0.000 0.000 0.205 53 K C 1.678 178.049 176.600 -0.382 0.000 1.050 53 K CA 1.547 57.225 56.287 -1.015 0.000 0.938 53 K CB 0.238 32.266 32.500 -0.787 0.000 0.718 53 K HN 0.430 nan 8.250 nan 0.000 0.442 54 T N -1.579 112.871 114.554 -0.173 0.000 2.867 54 T HA -0.026 4.324 4.350 0.000 0.000 0.268 54 T C 1.856 176.602 174.700 0.077 0.000 1.057 54 T CA 0.972 63.081 62.100 0.015 0.000 1.136 54 T CB -0.136 68.797 68.868 0.109 0.000 0.874 54 T HN 0.202 nan 8.240 nan 0.000 0.466 55 A N 1.212 124.070 122.820 0.064 0.000 2.238 55 A HA 0.337 4.657 4.320 0.000 0.000 0.210 55 A C 1.118 178.682 177.584 -0.032 0.000 1.179 55 A CA 0.359 52.384 52.037 -0.020 0.000 0.827 55 A CB -0.710 18.271 19.000 -0.032 0.000 0.856 55 A HN 0.493 nan 8.150 nan 0.000 0.488 56 N N -0.243 118.436 118.700 -0.034 0.000 2.725 56 N HA -0.169 4.571 4.740 0.000 0.000 0.251 56 N C -0.614 174.955 175.510 0.097 0.000 1.031 56 N CA 0.791 53.885 53.050 0.073 0.000 0.720 56 N CB -1.206 37.313 38.487 0.054 0.000 0.930 56 N HN 0.631 nan 8.380 nan 0.000 0.543 57 R N 0.699 121.247 120.500 0.079 0.000 2.437 57 R HA 0.386 4.726 4.340 0.000 0.000 0.310 57 R C -0.303 175.971 176.300 -0.044 0.000 0.955 57 R CA -0.752 55.309 56.100 -0.064 0.000 0.851 57 R CB 1.727 31.994 30.300 -0.054 0.000 1.161 57 R HN 0.154 nan 8.270 nan 0.000 0.446 58 K N 2.958 123.148 120.400 -0.351 0.000 2.324 58 K HA 0.395 4.716 4.320 0.000 0.000 0.253 58 K C -1.614 174.536 176.600 -0.750 0.000 0.932 58 K CA -0.633 55.448 56.287 -0.344 0.000 0.799 58 K CB 1.241 33.505 32.500 -0.395 0.000 1.154 58 K HN 0.422 nan 8.250 nan 0.000 0.425 59 Y N 0.671 120.949 120.300 -0.037 0.000 2.406 59 Y HA 0.337 4.887 4.550 0.000 0.000 0.340 59 Y C -0.479 175.408 175.900 -0.021 0.000 0.975 59 Y CA -0.756 57.304 58.100 -0.066 0.000 1.056 59 Y CB 2.677 41.059 38.460 -0.130 0.000 1.210 59 Y HN 0.395 nan 8.280 nan 0.000 0.448 60 T N 2.230 116.842 114.554 0.097 0.000 2.840 60 T HA 0.700 5.050 4.350 0.000 0.000 0.287 60 T C -0.229 174.562 174.700 0.152 0.000 0.991 60 T CA -0.578 61.561 62.100 0.064 0.000 0.964 60 T CB 1.254 70.113 68.868 -0.014 0.000 0.954 60 T HN 1.131 nan 8.240 nan 0.000 0.438 61 G N 1.473 110.322 108.800 0.082 0.000 2.784 61 G HA2 0.183 4.143 3.960 0.000 0.000 0.686 61 G HA3 0.183 4.143 3.960 0.000 0.000 0.686 61 G C 0.793 175.673 174.900 -0.032 0.000 1.156 61 G CA -0.238 44.916 45.100 0.089 0.000 0.757 61 G HN 0.994 nan 8.290 nan 0.000 0.642 62 G N 0.858 109.638 108.800 -0.034 0.000 2.513 62 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 62 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 62 G C 1.740 176.578 174.900 -0.104 0.000 1.160 62 G CA 1.845 46.944 45.100 -0.003 0.000 0.767 62 G HN 1.055 nan 8.290 nan 0.000 0.571 63 R N -0.542 119.829 120.500 -0.216 0.000 2.096 63 R HA -0.100 4.241 4.340 0.000 0.000 0.240 63 R C 2.300 178.295 176.300 -0.508 0.000 1.139 63 R CA 1.778 57.617 56.100 -0.435 0.000 0.952 63 R CB -0.400 29.485 30.300 -0.691 0.000 0.854 63 R HN 0.401 nan 8.270 nan 0.000 0.436 64 F N 0.326 120.231 119.950 -0.074 0.000 2.293 64 F HA 0.067 4.594 4.527 0.000 0.000 0.297 64 F C 2.088 177.809 175.800 -0.133 0.000 1.089 64 F CA 0.506 58.472 58.000 -0.057 0.000 1.377 64 F CB -0.193 38.827 39.000 0.033 0.000 1.051 64 F HN -0.031 nan 8.300 nan 0.000 0.511 65 I N -0.179 120.363 120.570 -0.046 0.000 2.202 65 I HA -0.275 3.896 4.170 0.000 0.000 0.242 65 I C 2.277 178.267 176.117 -0.211 0.000 1.091 65 I CA 1.413 62.614 61.300 -0.165 0.000 1.368 65 I CB -0.442 37.366 38.000 -0.319 0.000 1.058 65 I HN 0.051 nan 8.210 nan 0.000 0.410 66 I N 0.542 120.967 120.570 -0.242 0.000 2.315 66 I HA -0.266 3.905 4.170 0.000 0.000 0.248 66 I C 2.031 177.865 176.117 -0.472 0.000 1.117 66 I CA 1.201 62.242 61.300 -0.432 0.000 1.404 66 I CB -0.443 37.237 38.000 -0.535 0.000 1.071 66 I HN 0.210 nan 8.210 nan 0.000 0.419 67 D N 0.816 121.013 120.400 -0.338 0.000 2.123 67 D HA -0.243 4.397 4.640 0.000 0.000 0.196 67 D C 1.891 178.011 176.300 -0.301 0.000 0.992 67 D CA 1.370 55.210 54.000 -0.267 0.000 0.833 67 D CB -0.379 40.340 40.800 -0.135 0.000 0.954 67 D HN 0.323 nan 8.370 nan 0.000 0.455 68 F N 1.320 120.945 119.950 -0.542 0.000 2.102 68 F HA -0.131 4.396 4.527 0.000 0.000 0.298 68 F C 2.025 177.446 175.800 -0.631 0.000 1.105 68 F CA 1.181 58.731 58.000 -0.749 0.000 1.239 68 F CB -0.575 37.548 39.000 -1.461 0.000 0.991 68 F HN -0.096 nan 8.300 nan 0.000 0.474 69 L N 0.232 120.786 121.223 -1.114 0.000 2.042 69 L HA -0.198 4.142 4.340 0.000 0.000 0.210 69 L C 2.650 179.063 176.870 -0.762 0.000 1.076 69 L CA 1.458 55.612 54.840 -1.143 0.000 0.749 69 L CB -0.868 40.822 42.059 -0.616 0.000 0.893 69 L HN 0.156 nan 8.230 nan 0.000 0.432 70 E N 0.258 120.152 120.200 -0.510 0.000 2.077 70 E HA -0.190 4.160 4.350 0.000 0.000 0.193 70 E C 2.341 178.802 176.600 -0.233 0.000 0.989 70 E CA 1.184 57.417 56.400 -0.278 0.000 0.800 70 E CB -0.078 29.490 29.700 -0.221 0.000 0.746 70 E HN 0.478 nan 8.360 nan 0.000 0.452 71 R N 0.195 120.510 120.500 -0.308 0.000 2.057 71 R HA 0.001 4.341 4.340 0.000 0.000 0.229 71 R C 2.404 178.534 176.300 -0.283 0.000 1.136 71 R CA 1.104 57.062 56.100 -0.236 0.000 0.952 71 R CB -0.365 29.817 30.300 -0.196 0.000 0.848 71 R HN 0.081 nan 8.270 nan 0.000 0.430 72 A N 0.702 123.201 122.820 -0.535 0.000 1.940 72 A HA -0.173 4.147 4.320 0.000 0.000 0.219 72 A C 1.127 178.554 177.584 -0.262 0.000 1.176 72 A CA 1.379 53.078 52.037 -0.565 0.000 0.631 72 A CB -0.544 17.802 19.000 -1.090 0.000 0.814 72 A HN 0.489 nan 8.150 nan 0.000 0.446 73 H N -0.897 118.061 119.070 -0.188 0.000 2.486 73 H HA 0.206 4.763 4.556 0.000 0.000 0.284 73 H C -0.195 175.234 175.328 0.169 0.000 1.103 73 H CA -0.276 55.822 56.048 0.082 0.000 1.089 73 H CB 0.088 29.928 29.762 0.130 0.000 1.603 73 H HN 0.703 nan 8.280 nan 0.000 0.557 74 Q N 0.590 120.494 119.800 0.173 0.000 2.269 74 Q HA 0.091 4.431 4.340 0.000 0.000 0.300 74 Q C 1.178 177.273 176.000 0.159 0.000 1.070 74 Q CA 0.843 56.724 55.803 0.130 0.000 0.957 74 Q CB 0.446 29.218 28.738 0.057 0.000 1.131 74 Q HN 0.379 nan 8.270 nan 0.000 0.377 75 G N 1.588 110.455 108.800 0.112 0.000 2.153 75 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 75 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 75 G C 0.117 175.027 174.900 0.018 0.000 0.994 75 G CA -0.077 45.061 45.100 0.064 0.000 0.698 75 G HN 1.106 nan 8.290 nan 0.000 0.521 76 V N -0.199 119.724 119.914 0.015 0.000 2.720 76 V HA 0.239 4.360 4.120 0.000 0.000 0.307 76 V C 1.766 177.726 176.094 -0.223 0.000 1.071 76 V CA 1.167 63.355 62.300 -0.187 0.000 1.199 76 V CB 0.942 32.636 31.823 -0.216 0.000 0.900 76 V HN 0.279 nan 8.190 nan 0.000 0.494 77 L N 5.191 126.220 121.223 -0.324 0.000 2.221 77 L HA 0.391 4.731 4.340 0.000 0.000 0.202 77 L C 0.916 177.644 176.870 -0.237 0.000 1.074 77 L CA 1.129 55.829 54.840 -0.234 0.000 0.795 77 L CB -0.220 41.715 42.059 -0.206 0.000 0.960 77 L HN 0.774 nan 8.230 nan 0.000 0.458 78 E N -1.950 118.041 120.200 -0.349 0.000 2.352 78 E HA 0.392 4.742 4.350 0.000 0.000 0.280 78 E C -1.820 174.612 176.600 -0.280 0.000 0.930 78 E CA -0.648 55.598 56.400 -0.256 0.000 0.765 78 E CB 2.580 32.172 29.700 -0.180 0.000 1.219 78 E HN -0.163 nan 8.360 nan 0.000 0.434 79 Y N 1.658 121.795 120.300 -0.272 0.000 2.399 79 Y HA 0.354 4.904 4.550 0.000 0.000 0.327 79 Y C -1.872 174.017 175.900 -0.020 0.000 1.111 79 Y CA -0.666 57.334 58.100 -0.166 0.000 1.047 79 Y CB 1.507 39.850 38.460 -0.195 0.000 1.259 79 Y HN 0.494 nan 8.280 nan 0.000 0.434 80 D N 4.505 124.765 120.400 -0.234 0.000 2.661 80 D HA 0.239 4.879 4.640 0.000 0.000 0.228 80 D C -1.924 174.261 176.300 -0.191 0.000 1.210 80 D CA -0.343 53.541 54.000 -0.193 0.000 0.826 80 D CB 2.460 43.242 40.800 -0.029 0.000 1.542 80 D HN 0.334 nan 8.370 nan 0.000 0.447 81 F N 1.901 121.623 119.950 -0.381 0.000 2.332 81 F HA 0.370 4.897 4.527 0.000 0.000 0.368 81 F C -0.451 175.158 175.800 -0.318 0.000 1.110 81 F CA -0.851 56.831 58.000 -0.529 0.000 1.087 81 F CB 0.248 38.885 39.000 -0.605 0.000 1.235 81 F HN 0.066 nan 8.300 nan 0.000 0.470 82 N N 7.163 125.566 118.700 -0.494 0.000 2.437 82 N HA 0.348 5.088 4.740 0.000 0.000 0.243 82 N C -0.698 174.405 175.510 -0.679 0.000 1.041 82 N CA -0.306 52.475 53.050 -0.447 0.000 0.940 82 N CB 0.958 39.306 38.487 -0.232 0.000 1.133 82 N HN 0.471 nan 8.380 nan 0.000 0.506 83 I N 2.049 122.212 120.570 -0.680 0.000 2.396 83 I HA -0.010 4.160 4.170 0.000 0.000 0.289 83 I C 1.135 177.075 176.117 -0.295 0.000 1.056 83 I CA 0.151 61.081 61.300 -0.617 0.000 1.365 83 I CB 0.893 38.614 38.000 -0.464 0.000 1.407 83 I HN 0.597 nan 8.210 nan 0.000 0.509 84 E N 3.343 123.422 120.200 -0.202 0.000 2.190 84 E HA 0.002 4.352 4.350 0.000 0.000 0.191 84 E C -0.060 176.580 176.600 0.065 0.000 0.978 84 E CA 0.536 56.898 56.400 -0.063 0.000 0.839 84 E CB 0.369 30.048 29.700 -0.035 0.000 0.787 84 E HN 0.577 nan 8.360 nan 0.000 0.473 88 N N 1.131 119.897 118.700 0.111 0.000 2.331 88 N HA 0.726 5.466 4.740 0.000 0.000 0.280 88 N C -1.975 173.592 175.510 0.095 0.000 1.155 88 N CA -0.427 52.645 53.050 0.038 0.000 0.822 88 N CB 2.460 40.949 38.487 0.004 0.000 1.619 88 N HN 1.302 nan 8.380 nan 0.000 0.476 89 A N 0.921 123.781 122.820 0.066 0.000 2.360 89 A HA 0.717 5.037 4.320 0.000 0.000 0.309 89 A C 1.082 178.688 177.584 0.036 0.000 1.311 89 A CA 0.173 52.248 52.037 0.064 0.000 0.805 89 A CB -0.284 18.761 19.000 0.075 0.000 1.144 89 A HN 1.478 nan 8.150 nan 0.000 0.486 90 G N 2.182 111.001 108.800 0.032 0.000 2.651 90 G HA2 -0.310 3.650 3.960 0.000 0.000 0.315 90 G HA3 -0.310 3.650 3.960 0.000 0.000 0.315 90 G C 1.420 176.330 174.900 0.017 0.000 1.258 90 G CA 1.366 46.480 45.100 0.023 0.000 1.002 90 G HN 2.081 nan 8.290 nan 0.000 0.551 91 S N -0.359 115.349 115.700 0.014 0.000 2.650 91 S HA 0.442 4.912 4.470 0.000 0.000 0.219 91 S C 0.718 175.316 174.600 -0.004 0.000 0.960 91 S CA 1.051 59.256 58.200 0.008 0.000 0.925 91 S CB 0.257 63.465 63.200 0.013 0.000 0.775 91 S HN 1.328 nan 8.310 nan 0.000 0.525 92 L N 2.525 123.745 121.223 -0.006 0.000 2.257 92 L HA 0.580 4.920 4.340 0.000 0.000 0.290 92 L C -0.900 175.939 176.870 -0.051 0.000 1.044 92 L CA -0.471 54.356 54.840 -0.023 0.000 0.810 92 L CB 1.337 43.391 42.059 -0.009 0.000 1.193 92 L HN 0.081 nan 8.230 nan 0.000 0.425 93 V N 6.135 126.000 119.914 -0.082 0.000 2.435 93 V HA 0.612 4.732 4.120 0.000 0.000 0.290 93 V C 0.118 176.095 176.094 -0.196 0.000 1.030 93 V CA -0.525 61.699 62.300 -0.126 0.000 0.881 93 V CB 1.649 33.420 31.823 -0.086 0.000 0.983 93 V HN 0.607 nan 8.190 nan 0.000 0.445 97 G N 4.280 113.112 108.800 0.053 0.000 2.510 97 G HA2 0.361 4.321 3.960 0.000 0.000 0.277 97 G HA3 0.361 4.321 3.960 0.000 0.000 0.277 97 G C -2.144 172.776 174.900 0.034 0.000 1.223 97 G CA -0.406 44.613 45.100 -0.135 0.000 0.887 97 G HN 0.543 nan 8.290 nan 0.000 0.485 98 N N -0.601 118.062 118.700 -0.062 0.000 2.397 98 N HA 0.402 5.142 4.740 0.000 0.000 0.291 98 N C -1.927 173.647 175.510 0.106 0.000 1.065 98 N CA -0.361 52.738 53.050 0.082 0.000 0.884 98 N CB 2.091 40.595 38.487 0.027 0.000 1.551 98 N HN 0.348 nan 8.380 nan 0.000 0.487 99 Y N 2.316 122.791 120.300 0.293 0.000 2.350 99 Y HA 0.191 4.741 4.550 0.000 0.000 0.340 99 Y C 0.686 176.750 175.900 0.274 0.000 1.006 99 Y CA -0.412 57.852 58.100 0.274 0.000 1.166 99 Y CB 0.605 39.223 38.460 0.263 0.000 1.168 99 Y HN 0.377 nan 8.280 nan 0.000 0.502 100 H N 5.510 124.724 119.070 0.241 0.000 2.519 100 H HA 0.290 4.846 4.556 0.000 0.000 0.316 100 H C -1.759 173.774 175.328 0.341 0.000 1.065 100 H CA -0.635 55.538 56.048 0.207 0.000 1.264 100 H CB 0.672 30.480 29.762 0.077 0.000 1.413 100 H HN 0.661 nan 8.280 nan 0.000 0.465 101 F N 5.579 125.455 119.950 -0.124 0.000 2.518 101 F HA 0.350 4.877 4.527 0.000 0.000 0.323 101 F C -1.327 174.272 175.800 -0.335 0.000 1.129 101 F CA -0.804 57.110 58.000 -0.143 0.000 0.920 101 F CB 1.303 40.317 39.000 0.023 0.000 1.160 101 F HN 0.451 nan 8.300 nan 0.000 0.440 102 K N 4.921 124.731 120.400 -0.984 0.000 2.463 102 K HA 0.794 5.114 4.320 0.000 0.000 0.255 102 K C -0.815 175.220 176.600 -0.940 0.000 0.942 102 K CA -0.571 55.300 56.287 -0.694 0.000 0.814 102 K CB 1.607 33.859 32.500 -0.413 0.000 1.122 102 K HN 0.962 nan 8.250 nan 0.000 0.425 103 G N 3.163 111.610 108.800 -0.589 0.000 2.430 103 G HA2 0.284 4.244 3.960 0.000 0.000 0.300 103 G HA3 0.284 4.244 3.960 0.000 0.000 0.300 103 G C -3.210 171.713 174.900 0.039 0.000 1.330 103 G CA -0.962 43.954 45.100 -0.306 0.000 0.813 103 G HN 0.329 nan 8.290 nan 0.000 0.487 104 P HA 0.203 nan 4.420 nan 0.000 0.266 104 P C 0.871 178.341 177.300 0.284 0.000 1.195 104 P CA 0.658 63.856 63.100 0.163 0.000 0.768 104 P CB 1.001 32.791 31.700 0.151 0.000 0.838 105 G N 1.921 110.851 108.800 0.216 0.000 2.939 105 G HA2 -0.083 3.877 3.960 0.000 0.000 0.210 105 G HA3 -0.083 3.877 3.960 0.000 0.000 0.210 105 G C 1.166 176.249 174.900 0.304 0.000 1.160 105 G CA 0.078 45.352 45.100 0.289 0.000 0.770 105 G HN 0.357 nan 8.290 nan 0.000 0.543 106 E N 1.157 121.477 120.200 0.200 0.000 2.065 106 E HA -0.252 4.098 4.350 0.000 0.000 0.201 106 E C 2.630 179.281 176.600 0.085 0.000 1.016 106 E CA 1.794 58.264 56.400 0.117 0.000 0.818 106 E CB -0.224 29.521 29.700 0.076 0.000 0.749 106 E HN 0.760 nan 8.360 nan 0.000 0.453 107 Q N -0.635 119.193 119.800 0.046 0.000 2.369 107 Q HA -0.077 4.264 4.340 0.000 0.000 0.206 107 Q C 0.959 176.820 176.000 -0.231 0.000 0.963 107 Q CA 0.887 56.612 55.803 -0.131 0.000 0.894 107 Q CB -0.163 28.411 28.738 -0.273 0.000 0.965 107 Q HN 0.287 nan 8.270 nan 0.000 0.475 108 F N 0.704 120.665 119.950 0.018 0.000 2.692 108 F HA 0.389 4.916 4.527 0.000 0.000 0.303 108 F C 1.330 177.146 175.800 0.026 0.000 1.114 108 F CA 0.330 58.343 58.000 0.022 0.000 1.361 108 F CB 0.621 39.649 39.000 0.048 0.000 1.063 108 F HN 0.248 nan 8.300 nan 0.000 0.550 109 G N 0.568 109.455 108.800 0.144 0.000 2.147 109 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 109 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 109 G C 0.346 175.311 174.900 0.108 0.000 1.005 109 G CA -0.248 44.912 45.100 0.100 0.000 0.713 109 G HN 0.222 nan 8.290 nan 0.000 0.515 110 K N 0.722 121.205 120.400 0.138 0.000 3.084 110 K HA 0.275 4.595 4.320 0.000 0.000 0.172 110 K C -2.628 174.030 176.600 0.096 0.000 1.078 110 K CA -1.478 54.874 56.287 0.108 0.000 0.875 110 K CB 2.160 34.727 32.500 0.111 0.000 1.064 110 K HN 0.308 nan 8.250 nan 0.000 0.597 111 P HA -0.029 nan 4.420 nan 0.000 0.266 111 P C 0.833 178.164 177.300 0.052 0.000 1.195 111 P CA 0.862 64.000 63.100 0.063 0.000 0.768 111 P CB 0.693 32.421 31.700 0.047 0.000 0.838 112 G N 1.503 110.332 108.800 0.049 0.000 2.168 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 112 G C 0.042 174.964 174.900 0.036 0.000 0.977 112 G CA 0.350 45.473 45.100 0.037 0.000 0.659 112 G HN 0.606 nan 8.290 nan 0.000 0.533 113 K N -0.431 119.996 120.400 0.045 0.000 2.281 113 K HA 0.704 5.024 4.320 0.000 0.000 0.242 113 K C -0.165 176.456 176.600 0.035 0.000 0.971 113 K CA -1.202 55.106 56.287 0.036 0.000 0.834 113 K CB 1.550 34.072 32.500 0.038 0.000 1.181 113 K HN -0.008 nan 8.250 nan 0.000 0.435 114 I N 3.700 124.278 120.570 0.013 0.000 2.315 114 I HA 0.207 4.377 4.170 0.000 0.000 0.291 114 I C 0.134 176.239 176.117 -0.020 0.000 1.006 114 I CA -0.738 60.557 61.300 -0.007 0.000 1.265 114 I CB 0.344 38.325 38.000 -0.031 0.000 1.387 114 I HN 0.536 nan 8.210 nan 0.000 0.475 115 I N 3.560 124.105 120.570 -0.041 0.000 2.783 115 I HA 0.679 4.850 4.170 0.000 0.000 0.312 115 I C -0.326 175.740 176.117 -0.086 0.000 0.988 115 I CA -0.201 61.056 61.300 -0.072 0.000 1.182 115 I CB 1.214 39.130 38.000 -0.141 0.000 1.368 115 I HN 0.347 nan 8.210 nan 0.000 0.511 116 D N 2.937 123.312 120.400 -0.041 0.000 2.616 116 D HA 0.539 5.179 4.640 0.000 0.000 0.238 116 D C -1.359 174.988 176.300 0.079 0.000 1.354 116 D CA -0.160 53.850 54.000 0.017 0.000 0.970 116 D CB 1.768 42.600 40.800 0.053 0.000 1.369 116 D HN 0.709 nan 8.370 nan 0.000 0.585 117 V N 0.359 120.354 119.914 0.136 0.000 2.914 117 V HA 1.030 5.150 4.120 0.000 0.000 0.314 117 V C -0.733 175.535 176.094 0.290 0.000 1.084 117 V CA -1.060 61.342 62.300 0.169 0.000 0.963 117 V CB 1.739 33.631 31.823 0.116 0.000 1.025 117 V HN 0.635 nan 8.190 nan 0.000 0.432 118 A N 4.784 127.738 122.820 0.224 0.000 2.410 118 A HA 0.851 5.171 4.320 0.000 0.000 0.289 118 A C -0.763 176.927 177.584 0.176 0.000 1.200 118 A CA -0.421 51.750 52.037 0.223 0.000 0.751 118 A CB 0.435 19.511 19.000 0.127 0.000 1.161 118 A HN 0.899 nan 8.150 nan 0.000 0.459 119 I N 3.489 124.192 120.570 0.221 0.000 2.355 119 I HA 0.318 4.488 4.170 0.000 0.000 0.288 119 I C -2.439 173.791 176.117 0.188 0.000 0.999 119 I CA -2.353 59.054 61.300 0.180 0.000 1.163 119 I CB 2.079 40.184 38.000 0.175 0.000 1.316 119 I HN 0.335 nan 8.210 nan 0.000 0.454 120 P HA 0.192 nan 4.420 nan 0.000 0.266 120 P C -0.726 176.662 177.300 0.147 0.000 1.195 120 P CA 0.047 63.220 63.100 0.121 0.000 0.768 120 P CB 0.775 32.521 31.700 0.077 0.000 0.838 121 A N 2.003 124.942 122.820 0.199 0.000 2.608 121 A HA 0.606 4.926 4.320 0.000 0.000 0.292 121 A C -1.569 176.155 177.584 0.235 0.000 1.066 121 A CA -0.483 51.694 52.037 0.234 0.000 0.676 121 A CB 1.073 20.345 19.000 0.453 0.000 1.277 121 A HN 0.250 nan 8.150 nan 0.000 0.413 122 V N 0.935 120.953 119.914 0.173 0.000 2.540 122 V HA 0.745 4.865 4.120 0.000 0.000 0.302 122 V C -0.223 175.942 176.094 0.119 0.000 1.035 122 V CA -0.341 62.050 62.300 0.151 0.000 0.873 122 V CB 1.883 33.760 31.823 0.090 0.000 0.992 122 V HN 0.925 nan 8.190 nan 0.000 0.428 123 T N 3.297 117.916 114.554 0.109 0.000 2.812 123 T HA 0.543 4.894 4.350 0.000 0.000 0.282 123 T C -0.224 174.455 174.700 -0.036 0.000 0.990 123 T CA -0.481 61.630 62.100 0.017 0.000 0.960 123 T CB 1.474 70.292 68.868 -0.083 0.000 0.948 123 T HN 0.867 nan 8.240 nan 0.000 0.438 124 S N 3.712 119.373 115.700 -0.065 0.000 2.503 124 S HA 0.826 5.296 4.470 0.000 0.000 0.301 124 S C -0.812 173.722 174.600 -0.110 0.000 1.087 124 S CA -0.947 57.200 58.200 -0.088 0.000 1.042 124 S CB 0.800 63.961 63.200 -0.064 0.000 1.043 124 S HN 0.556 nan 8.310 nan 0.000 0.489 125 L N 1.942 123.094 121.223 -0.118 0.000 2.362 125 L HA 0.614 4.954 4.340 0.000 0.000 0.275 125 L C -0.510 176.317 176.870 -0.072 0.000 0.998 125 L CA -0.945 53.821 54.840 -0.123 0.000 0.820 125 L CB 2.011 43.954 42.059 -0.193 0.000 1.270 125 L HN 0.601 nan 8.230 nan 0.000 0.415 126 K N 3.986 124.364 120.400 -0.037 0.000 2.240 126 K HA 0.626 4.946 4.320 0.000 0.000 0.271 126 K C -1.205 175.388 176.600 -0.012 0.000 1.018 126 K CA -0.085 56.193 56.287 -0.014 0.000 0.874 126 K CB 0.707 33.212 32.500 0.009 0.000 1.098 126 K HN 0.481 nan 8.250 nan 0.000 0.458 127 L N 2.843 124.062 121.223 -0.008 0.000 2.325 127 L HA 0.469 4.809 4.340 0.000 0.000 0.278 127 L C 0.295 177.181 176.870 0.027 0.000 1.023 127 L CA -1.022 53.824 54.840 0.009 0.000 0.811 127 L CB 1.504 43.570 42.059 0.011 0.000 1.249 127 L HN 0.692 nan 8.230 nan 0.000 0.431 131 N N 1.734 120.435 118.700 0.001 0.000 2.461 131 N HA 0.077 4.818 4.740 0.000 0.000 0.188 131 N C -0.270 175.217 175.510 -0.037 0.000 1.134 131 N CA 0.179 53.223 53.050 -0.011 0.000 0.878 131 N CB 0.292 38.783 38.487 0.007 0.000 0.972 131 N HN 0.212 nan 8.380 nan 0.000 0.456 132 R N 0.751 121.235 120.500 -0.027 0.000 3.251 132 R HA -0.171 4.169 4.340 0.000 0.000 0.249 132 R C -0.504 175.765 176.300 -0.053 0.000 0.949 132 R CA 0.620 56.689 56.100 -0.051 0.000 0.645 132 R CB -1.361 28.847 30.300 -0.154 0.000 1.065 132 R HN 0.260 nan 8.270 nan 0.000 0.452 133 R N -0.095 120.445 120.500 0.066 0.000 2.750 133 R HA 0.465 4.805 4.340 0.000 0.000 0.281 133 R C -0.435 175.958 176.300 0.155 0.000 0.972 133 R CA -0.961 55.222 56.100 0.138 0.000 0.912 133 R CB 2.300 32.663 30.300 0.105 0.000 1.187 133 R HN -0.073 nan 8.270 nan 0.000 0.464 134 V N 2.522 122.537 119.914 0.169 0.000 2.385 134 V HA 0.064 4.184 4.120 0.000 0.000 0.269 134 V C 1.431 177.622 176.094 0.162 0.000 1.043 134 V CA 0.024 62.349 62.300 0.042 0.000 0.906 134 V CB 1.132 32.816 31.823 -0.231 0.000 0.995 134 V HN 1.021 nan 8.190 nan 0.000 0.467 135 T N 1.211 115.827 114.554 0.104 0.000 3.009 135 T HA 0.211 4.561 4.350 0.000 0.000 0.258 135 T C 0.446 175.211 174.700 0.109 0.000 1.063 135 T CA 0.286 62.451 62.100 0.109 0.000 1.139 135 T CB 0.280 69.191 68.868 0.072 0.000 0.890 135 T HN 0.610 nan 8.240 nan 0.000 0.471 136 E N 0.305 120.565 120.200 0.099 0.000 2.291 136 E HA 0.286 4.636 4.350 0.000 0.000 0.276 136 E C -1.757 174.928 176.600 0.142 0.000 0.896 136 E CA -0.572 55.895 56.400 0.112 0.000 0.774 136 E CB 2.083 31.827 29.700 0.073 0.000 1.227 136 E HN 0.576 nan 8.360 nan 0.000 0.413 137 H N 2.254 121.362 119.070 0.064 0.000 2.638 137 H HA 0.469 5.025 4.556 0.000 0.000 0.317 137 H C -1.402 173.863 175.328 -0.106 0.000 1.006 137 H CA -0.804 55.275 56.048 0.051 0.000 1.222 137 H CB 0.919 30.838 29.762 0.262 0.000 1.419 137 H HN 0.145 nan 8.280 nan 0.000 0.489 138 V N 5.403 125.404 119.914 0.145 0.000 2.448 138 V HA 0.175 4.295 4.120 0.000 0.000 0.295 138 V C -0.474 175.615 176.094 -0.009 0.000 1.025 138 V CA -0.772 61.524 62.300 -0.006 0.000 0.859 138 V CB 1.543 33.361 31.823 -0.009 0.000 0.988 138 V HN 0.840 nan 8.190 nan 0.000 0.431 139 D N 4.294 124.608 120.400 -0.144 0.000 2.217 139 D HA 0.588 5.228 4.640 0.000 0.000 0.243 139 D C -0.548 175.684 176.300 -0.113 0.000 1.054 139 D CA -0.077 53.879 54.000 -0.074 0.000 0.838 139 D CB 2.110 42.871 40.800 -0.065 0.000 1.162 139 D HN 0.347 nan 8.370 nan 0.000 0.472 140 L N 3.788 124.983 121.223 -0.046 0.000 2.366 140 L HA 0.397 4.737 4.340 0.000 0.000 0.266 140 L C -0.709 176.140 176.870 -0.035 0.000 1.010 140 L CA -0.653 54.157 54.840 -0.049 0.000 0.879 140 L CB 0.907 42.951 42.059 -0.025 0.000 1.228 140 L HN 0.135 nan 8.230 nan 0.000 0.439 141 I N 1.589 122.088 120.570 -0.118 0.000 2.412 141 I HA 0.195 4.365 4.170 0.000 0.000 0.296 141 I C 0.165 176.084 176.117 -0.329 0.000 0.987 141 I CA -0.432 60.699 61.300 -0.281 0.000 1.180 141 I CB 1.824 39.434 38.000 -0.651 0.000 1.340 141 I HN 0.443 nan 8.210 nan 0.000 0.455 142 D N 5.185 125.461 120.400 -0.206 0.000 2.558 142 D HA 0.063 4.704 4.640 0.000 0.000 0.221 142 D C 0.751 176.997 176.300 -0.090 0.000 1.143 142 D CA -0.064 53.882 54.000 -0.090 0.000 1.010 142 D CB 0.090 40.889 40.800 -0.002 0.000 1.068 142 D HN 0.279 nan 8.370 nan 0.000 0.511 143 Y N 1.006 121.352 120.300 0.077 0.000 2.352 143 Y HA -0.142 4.408 4.550 0.000 0.000 0.292 143 Y C 2.292 178.237 175.900 0.076 0.000 1.136 143 Y CA 0.763 58.911 58.100 0.081 0.000 1.227 143 Y CB -0.253 38.245 38.460 0.064 0.000 0.991 143 Y HN 0.342 nan 8.280 nan 0.000 0.545 144 Q N 0.386 120.297 119.800 0.186 0.000 2.124 144 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 144 Q C 0.957 177.022 176.000 0.109 0.000 0.977 144 Q CA 1.347 57.227 55.803 0.130 0.000 0.850 144 Q CB -0.576 28.218 28.738 0.093 0.000 0.901 144 Q HN 0.286 nan 8.270 nan 0.000 0.429 148 D N 2.028 122.480 120.400 0.086 0.000 2.117 148 D HA -0.075 4.565 4.640 0.000 0.000 0.197 148 D C 1.903 178.241 176.300 0.062 0.000 0.987 148 D CA 1.477 55.517 54.000 0.067 0.000 0.829 148 D CB -0.283 40.553 40.800 0.060 0.000 0.961 148 D HN 0.608 nan 8.370 nan 0.000 0.460 149 Q N -0.036 119.806 119.800 0.070 0.000 2.079 149 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 149 Q C 2.508 178.542 176.000 0.056 0.000 0.974 149 Q CA 0.632 56.471 55.803 0.061 0.000 0.840 149 Q CB -0.084 28.696 28.738 0.069 0.000 0.898 149 Q HN 0.290 nan 8.270 nan 0.000 0.430 150 L N 0.555 121.819 121.223 0.068 0.000 2.131 150 L HA -0.088 4.252 4.340 0.000 0.000 0.210 150 L C 1.358 178.264 176.870 0.060 0.000 1.092 150 L CA 0.045 54.924 54.840 0.065 0.000 0.759 150 L CB -0.573 41.544 42.059 0.096 0.000 0.903 150 L HN 0.125 nan 8.230 nan 0.000 0.435 153 Q N 0.000 119.819 119.800 0.032 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 0.028 0.000 1.022 153 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481