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 3lhp_1_S DATA FIRST_RESID 7 DATA SEQUENCE GSISDIRKDA EVRMDKAVEA FKNKLDKFKA AVRKVFPTEE RIKDWLKIVR DATA SEQUENCE GEAEQARVAV RNVGRDANDK AAALGKDKEI NWFDISQSLW DVQKLTDAAI DATA SEQUENCE KKIEAALADM EAWLTQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 7 G C 0.000 174.911 174.900 0.018 0.000 0.946 7 G CA 0.000 45.109 45.100 0.016 0.000 0.502 8 S N -1.231 114.478 115.700 0.016 0.000 2.654 8 S HA 0.522 4.996 4.470 0.007 0.000 0.283 8 S C 1.603 176.212 174.600 0.016 0.000 1.180 8 S CA -0.775 57.436 58.200 0.017 0.000 1.021 8 S CB 1.038 64.247 63.200 0.015 0.000 1.018 8 S HN 0.408 nan 8.310 nan 0.000 0.532 9 I N 2.194 122.774 120.570 0.017 0.000 2.439 9 I HA -0.075 4.099 4.170 0.007 0.000 0.251 9 I C 2.669 178.795 176.117 0.014 0.000 1.139 9 I CA 1.301 62.609 61.300 0.014 0.000 1.438 9 I CB -0.634 37.374 38.000 0.014 0.000 1.085 9 I HN 0.768 nan 8.210 nan 0.000 0.427 10 S N 0.380 116.090 115.700 0.015 0.000 2.453 10 S HA -0.160 4.314 4.470 0.007 0.000 0.231 10 S C 1.712 176.319 174.600 0.011 0.000 1.005 10 S CA 1.136 59.346 58.200 0.015 0.000 0.949 10 S CB -0.204 63.005 63.200 0.016 0.000 0.774 10 S HN 0.271 nan 8.310 nan 0.000 0.510 11 D N 1.335 121.741 120.400 0.010 0.000 2.183 11 D HA -0.004 4.641 4.640 0.007 0.000 0.203 11 D C 1.706 178.009 176.300 0.005 0.000 0.969 11 D CA 0.441 54.445 54.000 0.007 0.000 0.842 11 D CB -0.197 40.607 40.800 0.008 0.000 0.957 11 D HN 0.564 nan 8.370 nan 0.000 0.484 12 I N 0.513 121.086 120.570 0.005 0.000 2.226 12 I HA -0.235 3.939 4.170 0.007 0.000 0.245 12 I C 2.647 178.763 176.117 -0.001 0.000 1.100 12 I CA 0.851 62.152 61.300 0.002 0.000 1.374 12 I CB -0.132 37.870 38.000 0.002 0.000 1.057 12 I HN -0.059 nan 8.210 nan 0.000 0.413 13 R N 1.291 121.793 120.500 0.003 0.000 2.066 13 R HA -0.169 4.175 4.340 0.007 0.000 0.232 13 R C 2.292 178.590 176.300 -0.003 0.000 1.131 13 R CA 1.498 57.598 56.100 0.001 0.000 0.955 13 R CB -0.151 30.155 30.300 0.010 0.000 0.851 13 R HN 0.283 nan 8.270 nan 0.000 0.432 14 K N 0.313 120.713 120.400 0.000 0.000 2.015 14 K HA -0.236 4.088 4.320 0.007 0.000 0.216 14 K C 1.836 178.433 176.600 -0.004 0.000 1.052 14 K CA 2.267 58.553 56.287 -0.001 0.000 0.937 14 K CB -0.361 32.140 32.500 0.001 0.000 0.719 14 K HN 0.133 nan 8.250 nan 0.000 0.446 15 D N -0.329 120.068 120.400 -0.004 0.000 2.104 15 D HA -0.140 4.504 4.640 0.007 0.000 0.194 15 D C 1.695 177.989 176.300 -0.010 0.000 0.994 15 D CA 1.567 55.564 54.000 -0.006 0.000 0.830 15 D CB -0.096 40.701 40.800 -0.004 0.000 0.959 15 D HN 0.279 nan 8.370 nan 0.000 0.452 16 A N 0.362 123.174 122.820 -0.013 0.000 1.892 16 A HA -0.283 4.041 4.320 0.007 0.000 0.218 16 A C 2.185 179.756 177.584 -0.022 0.000 1.188 16 A CA 2.181 54.206 52.037 -0.020 0.000 0.631 16 A CB -0.831 18.154 19.000 -0.025 0.000 0.822 16 A HN 0.439 nan 8.150 nan 0.000 0.447 17 E N -0.532 119.656 120.200 -0.019 0.000 2.028 17 E HA -0.097 4.257 4.350 0.007 0.000 0.190 17 E C 1.957 178.549 176.600 -0.014 0.000 0.984 17 E CA 1.232 57.620 56.400 -0.020 0.000 0.800 17 E CB -0.110 29.580 29.700 -0.017 0.000 0.758 17 E HN 0.312 nan 8.360 nan 0.000 0.448 18 V N 1.229 121.136 119.914 -0.010 0.000 2.287 18 V HA -0.286 3.838 4.120 0.007 0.000 0.248 18 V C 2.461 178.550 176.094 -0.008 0.000 1.053 18 V CA 2.233 64.529 62.300 -0.008 0.000 1.027 18 V CB -0.561 31.259 31.823 -0.005 0.000 0.646 18 V HN 0.243 nan 8.190 nan 0.000 0.447 19 R N -1.017 119.477 120.500 -0.010 0.000 2.092 19 R HA -0.031 4.313 4.340 0.007 0.000 0.231 19 R C 2.336 178.629 176.300 -0.013 0.000 1.119 19 R CA 1.440 57.534 56.100 -0.010 0.000 0.970 19 R CB -0.282 30.011 30.300 -0.012 0.000 0.864 19 R HN 0.455 nan 8.270 nan 0.000 0.440 20 M N 0.190 119.780 119.600 -0.017 0.000 2.123 20 M HA -0.139 4.345 4.480 0.007 0.000 0.263 20 M C 1.378 177.671 176.300 -0.012 0.000 1.069 20 M CA 1.411 56.699 55.300 -0.021 0.000 1.133 20 M CB -0.107 32.474 32.600 -0.031 0.000 1.356 20 M HN -0.018 nan 8.290 nan 0.000 0.415 21 D N 0.537 120.931 120.400 -0.010 0.000 2.158 21 D HA -0.200 4.444 4.640 0.007 0.000 0.197 21 D C 1.812 178.115 176.300 0.004 0.000 0.995 21 D CA 1.335 55.333 54.000 -0.003 0.000 0.846 21 D CB -0.235 40.563 40.800 -0.005 0.000 0.941 21 D HN 0.306 nan 8.370 nan 0.000 0.456 22 K N 0.258 120.659 120.400 0.002 0.000 2.103 22 K HA -0.017 4.307 4.320 0.007 0.000 0.204 22 K C 1.981 178.589 176.600 0.013 0.000 1.052 22 K CA 1.045 57.336 56.287 0.005 0.000 0.945 22 K CB -0.004 32.497 32.500 0.001 0.000 0.722 22 K HN 0.023 nan 8.250 nan 0.000 0.443 23 A N 0.453 123.278 122.820 0.008 0.000 1.933 23 A HA -0.106 4.218 4.320 0.007 0.000 0.218 23 A C 2.145 179.755 177.584 0.044 0.000 1.175 23 A CA 1.542 53.586 52.037 0.012 0.000 0.628 23 A CB -0.408 18.585 19.000 -0.011 0.000 0.814 23 A HN 0.189 nan 8.150 nan 0.000 0.444 24 V N -0.267 119.675 119.914 0.046 0.000 2.500 24 V HA -0.087 4.037 4.120 0.007 0.000 0.243 24 V C 2.354 178.519 176.094 0.118 0.000 1.039 24 V CA 1.588 63.943 62.300 0.093 0.000 1.053 24 V CB -0.439 31.417 31.823 0.055 0.000 0.695 24 V HN 0.501 nan 8.190 nan 0.000 0.463 25 E N 0.459 120.693 120.200 0.057 0.000 2.204 25 E HA -0.105 4.249 4.350 0.007 0.000 0.194 25 E C 2.286 178.901 176.600 0.024 0.000 0.989 25 E CA 1.195 57.611 56.400 0.027 0.000 0.824 25 E CB -0.272 29.432 29.700 0.007 0.000 0.756 25 E HN 0.553 nan 8.360 nan 0.000 0.477 26 A N 1.049 123.898 122.820 0.048 0.000 1.902 26 A HA -0.190 4.134 4.320 0.007 0.000 0.217 26 A C 2.009 179.641 177.584 0.081 0.000 1.181 26 A CA 1.270 53.337 52.037 0.049 0.000 0.623 26 A CB -0.687 18.344 19.000 0.051 0.000 0.818 26 A HN 0.298 nan 8.150 nan 0.000 0.443 27 F N 0.677 120.605 119.950 -0.038 0.000 2.128 27 F HA -0.038 4.493 4.527 0.007 0.000 0.295 27 F C 2.054 177.824 175.800 -0.050 0.000 1.100 27 F CA 1.859 59.831 58.000 -0.046 0.000 1.260 27 F CB -0.372 38.600 39.000 -0.045 0.000 1.009 27 F HN 0.110 nan 8.300 nan 0.000 0.476 28 K N 0.261 120.508 120.400 -0.255 0.000 2.074 28 K HA -0.219 4.105 4.320 0.007 0.000 0.209 28 K C 1.797 178.239 176.600 -0.264 0.000 1.048 28 K CA 1.716 57.802 56.287 -0.335 0.000 0.926 28 K CB -0.407 32.008 32.500 -0.141 0.000 0.713 28 K HN 0.290 nan 8.250 nan 0.000 0.444 29 N N 0.968 119.576 118.700 -0.152 0.000 2.166 29 N HA -0.126 4.618 4.740 0.007 0.000 0.186 29 N C 1.433 176.873 175.510 -0.117 0.000 1.019 29 N CA 1.115 54.097 53.050 -0.112 0.000 0.856 29 N CB -0.013 38.438 38.487 -0.061 0.000 0.993 29 N HN 0.237 nan 8.380 nan 0.000 0.426 30 K N 0.156 120.480 120.400 -0.127 0.000 2.148 30 K HA -0.010 4.314 4.320 0.007 0.000 0.204 30 K C 1.657 178.178 176.600 -0.132 0.000 1.050 30 K CA 0.556 56.785 56.287 -0.096 0.000 0.942 30 K CB -0.015 32.454 32.500 -0.052 0.000 0.724 30 K HN 0.018 nan 8.250 nan 0.000 0.446 31 L N 1.612 122.667 121.223 -0.282 0.000 2.072 31 L HA -0.148 4.197 4.340 0.007 0.000 0.205 31 L C 1.800 178.557 176.870 -0.188 0.000 1.079 31 L CA 1.698 56.375 54.840 -0.271 0.000 0.752 31 L CB -0.520 41.245 42.059 -0.490 0.000 0.906 31 L HN 0.113 nan 8.230 nan 0.000 0.436 32 D N 0.054 120.328 120.400 -0.210 0.000 2.097 32 D HA -0.195 4.449 4.640 0.007 0.000 0.195 32 D C 2.304 178.503 176.300 -0.168 0.000 0.989 32 D CA 1.874 55.752 54.000 -0.205 0.000 0.827 32 D CB 0.090 40.788 40.800 -0.169 0.000 0.966 32 D HN 0.350 nan 8.370 nan 0.000 0.456 33 K N 0.758 121.093 120.400 -0.108 0.000 2.097 33 K HA -0.134 4.190 4.320 0.007 0.000 0.205 33 K C 1.984 178.542 176.600 -0.070 0.000 1.050 33 K CA 1.043 57.282 56.287 -0.079 0.000 0.938 33 K CB -1.412 31.063 32.500 -0.041 0.000 0.718 33 K HN 0.237 nan 8.250 nan 0.000 0.442 34 F N 1.838 121.670 119.950 -0.198 0.000 2.134 34 F HA -0.200 4.332 4.527 0.007 0.000 0.299 34 F C 2.780 178.409 175.800 -0.285 0.000 1.097 34 F CA 2.439 60.314 58.000 -0.208 0.000 1.264 34 F CB 0.030 38.916 39.000 -0.190 0.000 1.001 34 F HN 0.188 nan 8.300 nan 0.000 0.479 35 K N 0.714 120.920 120.400 -0.324 0.000 2.097 35 K HA -0.063 4.261 4.320 0.007 0.000 0.206 35 K C 2.122 178.472 176.600 -0.418 0.000 1.049 35 K CA 1.136 57.073 56.287 -0.583 0.000 0.933 35 K CB -1.113 30.877 32.500 -0.850 0.000 0.717 35 K HN 0.434 nan 8.250 nan 0.000 0.442 36 A N 0.475 123.116 122.820 -0.299 0.000 1.930 36 A HA 0.203 4.527 4.320 0.007 0.000 0.217 36 A C 2.573 180.035 177.584 -0.202 0.000 1.175 36 A CA 1.852 53.769 52.037 -0.199 0.000 0.627 36 A CB -1.038 17.874 19.000 -0.146 0.000 0.815 36 A HN 0.778 nan 8.150 nan 0.000 0.443 37 A N -0.742 121.911 122.820 -0.277 0.000 1.929 37 A HA 0.074 4.398 4.320 0.007 0.000 0.216 37 A C 2.146 179.518 177.584 -0.354 0.000 1.176 37 A CA 1.528 53.399 52.037 -0.277 0.000 0.628 37 A CB -0.707 18.119 19.000 -0.290 0.000 0.816 37 A HN 0.342 nan 8.150 nan 0.000 0.444 38 V N -0.115 119.457 119.914 -0.569 0.000 2.515 38 V HA -0.203 3.921 4.120 0.007 0.000 0.250 38 V C 2.519 178.441 176.094 -0.286 0.000 1.058 38 V CA 1.948 63.842 62.300 -0.677 0.000 1.064 38 V CB -0.760 30.401 31.823 -1.103 0.000 0.675 38 V HN 0.517 nan 8.190 nan 0.000 0.461 39 R N 0.247 120.668 120.500 -0.131 0.000 2.193 39 R HA -0.109 4.235 4.340 0.007 0.000 0.229 39 R C 1.749 178.036 176.300 -0.021 0.000 1.110 39 R CA 0.992 57.085 56.100 -0.011 0.000 0.988 39 R CB -0.111 30.201 30.300 0.020 0.000 0.871 39 R HN 0.524 nan 8.270 nan 0.000 0.458 40 K N -0.175 120.195 120.400 -0.049 0.000 2.437 40 K HA 0.140 4.464 4.320 0.007 0.000 0.198 40 K C -0.432 176.173 176.600 0.010 0.000 1.024 40 K CA 0.075 56.350 56.287 -0.020 0.000 1.148 40 K CB 0.909 33.391 32.500 -0.030 0.000 0.860 40 K HN -0.090 nan 8.250 nan 0.000 0.515 41 V N 0.546 120.480 119.914 0.034 0.000 2.680 41 V HA 0.392 4.516 4.120 0.007 0.000 0.309 41 V C -0.004 176.191 176.094 0.168 0.000 1.052 41 V CA -1.205 61.165 62.300 0.117 0.000 0.908 41 V CB 1.245 33.194 31.823 0.210 0.000 1.001 41 V HN 0.174 nan 8.190 nan 0.000 0.431 42 F N 3.937 123.967 119.950 0.134 0.000 2.543 42 F HA 0.522 5.054 4.527 0.007 0.000 0.375 42 F C -1.616 174.266 175.800 0.137 0.000 1.075 42 F CA -2.358 55.703 58.000 0.103 0.000 1.225 42 F CB -0.649 38.380 39.000 0.049 0.000 1.099 42 F HN 0.536 nan 8.300 nan 0.000 0.561 43 P HA 0.480 nan 4.420 nan 0.000 0.264 43 P C -0.182 177.067 177.300 -0.084 0.000 1.193 43 P CA 0.928 64.064 63.100 0.059 0.000 0.763 43 P CB 0.700 32.431 31.700 0.051 0.000 0.810 44 T N -0.068 114.346 114.554 -0.232 0.000 2.894 44 T HA 0.286 4.640 4.350 0.007 0.000 0.309 44 T C 0.817 175.356 174.700 -0.269 0.000 1.208 44 T CA -0.510 61.473 62.100 -0.195 0.000 1.016 44 T CB 1.223 70.003 68.868 -0.147 0.000 1.192 44 T HN 0.157 nan 8.240 nan 0.000 0.491 45 E N 0.495 120.587 120.200 -0.180 0.000 2.110 45 E HA -0.118 4.237 4.350 0.007 0.000 0.193 45 E C 1.802 178.287 176.600 -0.191 0.000 0.988 45 E CA 1.845 58.145 56.400 -0.167 0.000 0.804 45 E CB 0.258 29.895 29.700 -0.104 0.000 0.745 45 E HN 0.732 nan 8.360 nan 0.000 0.458 46 E N -0.155 119.939 120.200 -0.176 0.000 2.072 46 E HA -0.155 4.199 4.350 0.007 0.000 0.190 46 E C 2.123 178.577 176.600 -0.244 0.000 0.982 46 E CA 0.651 56.956 56.400 -0.158 0.000 0.803 46 E CB 0.055 29.692 29.700 -0.105 0.000 0.755 46 E HN 0.145 nan 8.360 nan 0.000 0.453 47 R N 0.213 120.494 120.500 -0.364 0.000 2.081 47 R HA -0.080 4.265 4.340 0.007 0.000 0.235 47 R C 2.489 178.099 176.300 -1.151 0.000 1.131 47 R CA 1.208 56.919 56.100 -0.648 0.000 0.960 47 R CB -0.229 29.677 30.300 -0.655 0.000 0.856 47 R HN 0.241 nan 8.270 nan 0.000 0.436 48 I N 0.417 120.418 120.570 -0.949 0.000 2.264 48 I HA -0.333 3.841 4.170 0.007 0.000 0.248 48 I C 2.606 178.576 176.117 -0.244 0.000 1.111 48 I CA 1.271 62.201 61.300 -0.617 0.000 1.382 48 I CB -0.189 37.606 38.000 -0.341 0.000 1.060 48 I HN 0.032 nan 8.210 nan 0.000 0.418 49 K N 0.071 120.347 120.400 -0.207 0.000 2.155 49 K HA -0.149 4.175 4.320 0.007 0.000 0.203 49 K C 1.551 178.133 176.600 -0.030 0.000 1.052 49 K CA 1.465 57.703 56.287 -0.081 0.000 0.948 49 K CB -0.411 32.046 32.500 -0.072 0.000 0.728 49 K HN 0.400 nan 8.250 nan 0.000 0.448 50 D N -0.884 119.469 120.400 -0.079 0.000 2.162 50 D HA -0.054 4.590 4.640 0.007 0.000 0.203 50 D C 1.774 178.243 176.300 0.281 0.000 0.967 50 D CA 0.933 54.970 54.000 0.061 0.000 0.840 50 D CB -0.093 40.736 40.800 0.049 0.000 0.972 50 D HN 0.439 nan 8.370 nan 0.000 0.482 51 W N 1.457 122.875 121.300 0.196 0.000 2.378 51 W HA 0.025 4.689 4.660 0.007 0.000 0.313 51 W C 2.364 179.003 176.519 0.200 0.000 1.197 51 W CA 0.028 57.576 57.345 0.340 0.000 1.304 51 W CB -1.373 28.315 29.460 0.381 0.000 1.148 51 W HN -0.006 nan 8.180 nan 0.000 0.494 52 L N 0.568 122.004 121.223 0.355 0.000 2.013 52 L HA -0.301 4.043 4.340 0.007 0.000 0.212 52 L C 2.736 179.684 176.870 0.129 0.000 1.073 52 L CA 2.226 57.191 54.840 0.209 0.000 0.753 52 L CB -1.333 40.813 42.059 0.145 0.000 0.890 52 L HN -0.119 nan 8.230 nan 0.000 0.432 53 K N 0.507 120.976 120.400 0.115 0.000 2.057 53 K HA -0.134 4.191 4.320 0.007 0.000 0.207 53 K C 1.860 178.489 176.600 0.050 0.000 1.049 53 K CA 1.332 57.662 56.287 0.070 0.000 0.931 53 K CB -0.506 32.032 32.500 0.063 0.000 0.714 53 K HN 0.340 nan 8.250 nan 0.000 0.440 54 I N 0.012 120.621 120.570 0.064 0.000 2.127 54 I HA -0.237 3.937 4.170 0.007 0.000 0.241 54 I C 2.387 178.419 176.117 -0.141 0.000 1.075 54 I CA 1.540 62.821 61.300 -0.033 0.000 1.334 54 I CB -0.330 37.652 38.000 -0.030 0.000 1.040 54 I HN 0.074 nan 8.210 nan 0.000 0.405 55 V N 0.739 120.554 119.914 -0.164 0.000 2.358 55 V HA -0.251 3.873 4.120 0.007 0.000 0.246 55 V C 2.576 178.690 176.094 0.033 0.000 1.047 55 V CA 1.792 64.013 62.300 -0.131 0.000 1.035 55 V CB -0.692 31.096 31.823 -0.060 0.000 0.658 55 V HN 0.354 nan 8.190 nan 0.000 0.452 56 R N 0.039 120.560 120.500 0.035 0.000 2.073 56 R HA -0.111 4.233 4.340 0.007 0.000 0.234 56 R C 2.479 178.775 176.300 -0.006 0.000 1.134 56 R CA 1.531 57.647 56.100 0.027 0.000 0.952 56 R CB -0.955 29.362 30.300 0.029 0.000 0.850 56 R HN 0.575 nan 8.270 nan 0.000 0.433 57 G N 1.172 109.967 108.800 -0.008 0.000 2.462 57 G HA2 -0.253 3.711 3.960 0.007 0.000 0.220 57 G HA3 -0.253 3.711 3.960 0.007 0.000 0.220 57 G C 1.233 176.117 174.900 -0.027 0.000 1.121 57 G CA 0.527 45.616 45.100 -0.019 0.000 0.758 57 G HN 0.226 nan 8.290 nan 0.000 0.559 58 E N 0.832 121.029 120.200 -0.004 0.000 2.028 58 E HA -0.039 4.315 4.350 0.007 0.000 0.190 58 E C 3.034 179.602 176.600 -0.052 0.000 0.984 58 E CA 0.911 57.343 56.400 0.052 0.000 0.800 58 E CB -0.681 29.105 29.700 0.143 0.000 0.758 58 E HN 0.301 nan 8.360 nan 0.000 0.448 59 A N 1.717 124.456 122.820 -0.135 0.000 1.881 59 A HA -0.317 4.008 4.320 0.007 0.000 0.219 59 A C 2.183 179.538 177.584 -0.382 0.000 1.215 59 A CA 2.449 54.143 52.037 -0.571 0.000 0.648 59 A CB -0.748 18.083 19.000 -0.282 0.000 0.832 59 A HN 0.250 nan 8.150 nan 0.000 0.455 60 E N -0.138 119.947 120.200 -0.192 0.000 2.085 60 E HA -0.239 4.115 4.350 0.007 0.000 0.194 60 E C 2.127 178.647 176.600 -0.133 0.000 0.994 60 E CA 2.052 58.369 56.400 -0.139 0.000 0.801 60 E CB -0.432 29.220 29.700 -0.081 0.000 0.743 60 E HN 0.739 nan 8.360 nan 0.000 0.453 61 Q N -0.669 119.063 119.800 -0.114 0.000 2.135 61 Q HA -0.134 4.210 4.340 0.007 0.000 0.204 61 Q C 2.123 178.059 176.000 -0.107 0.000 0.981 61 Q CA 1.559 57.313 55.803 -0.081 0.000 0.856 61 Q CB -0.216 28.498 28.738 -0.041 0.000 0.902 61 Q HN 0.419 nan 8.270 nan 0.000 0.425 62 A N 0.823 123.527 122.820 -0.194 0.000 1.897 62 A HA -0.133 4.191 4.320 0.007 0.000 0.215 62 A C 1.949 179.417 177.584 -0.193 0.000 1.181 62 A CA 0.934 52.840 52.037 -0.218 0.000 0.620 62 A CB -0.269 18.459 19.000 -0.454 0.000 0.821 62 A HN 0.174 nan 8.150 nan 0.000 0.443 63 R N -0.617 119.751 120.500 -0.220 0.000 2.081 63 R HA -0.097 4.247 4.340 0.007 0.000 0.235 63 R C 2.029 178.267 176.300 -0.105 0.000 1.131 63 R CA 1.528 57.535 56.100 -0.156 0.000 0.960 63 R CB -0.510 29.700 30.300 -0.149 0.000 0.856 63 R HN 0.382 nan 8.270 nan 0.000 0.436 64 V N 0.858 120.717 119.914 -0.093 0.000 2.343 64 V HA -0.243 3.881 4.120 0.007 0.000 0.247 64 V C 2.419 178.480 176.094 -0.055 0.000 1.051 64 V CA 1.908 64.169 62.300 -0.065 0.000 1.036 64 V CB -0.668 31.122 31.823 -0.055 0.000 0.654 64 V HN 0.423 nan 8.190 nan 0.000 0.451 65 A N -0.405 122.381 122.820 -0.058 0.000 1.940 65 A HA -0.184 4.140 4.320 0.007 0.000 0.219 65 A C 2.378 179.936 177.584 -0.043 0.000 1.176 65 A CA 2.258 54.269 52.037 -0.043 0.000 0.631 65 A CB -0.615 18.363 19.000 -0.038 0.000 0.814 65 A HN 0.358 nan 8.150 nan 0.000 0.446 66 V N -0.056 119.824 119.914 -0.056 0.000 2.488 66 V HA -0.157 3.967 4.120 0.007 0.000 0.246 66 V C 2.657 178.721 176.094 -0.050 0.000 1.046 66 V CA 1.613 63.881 62.300 -0.054 0.000 1.053 66 V CB -0.704 31.080 31.823 -0.066 0.000 0.679 66 V HN 0.461 nan 8.190 nan 0.000 0.458 67 R N 0.828 121.296 120.500 -0.053 0.000 2.083 67 R HA -0.139 4.205 4.340 0.007 0.000 0.237 67 R C 2.033 178.310 176.300 -0.037 0.000 1.137 67 R CA 1.519 57.592 56.100 -0.046 0.000 0.951 67 R CB -1.242 29.031 30.300 -0.044 0.000 0.851 67 R HN 0.516 nan 8.270 nan 0.000 0.434 68 N N 0.571 119.251 118.700 -0.034 0.000 2.149 68 N HA -0.116 4.628 4.740 0.007 0.000 0.188 68 N C 1.926 177.422 175.510 -0.024 0.000 1.019 68 N CA 0.949 53.983 53.050 -0.026 0.000 0.857 68 N CB -0.435 38.038 38.487 -0.024 0.000 0.997 68 N HN 0.010 nan 8.380 nan 0.000 0.426 69 V N 0.750 120.648 119.914 -0.027 0.000 2.307 69 V HA -0.132 3.992 4.120 0.007 0.000 0.245 69 V C 2.434 178.512 176.094 -0.027 0.000 1.045 69 V CA 2.027 64.312 62.300 -0.025 0.000 1.024 69 V CB -1.238 30.569 31.823 -0.027 0.000 0.651 69 V HN 0.347 nan 8.190 nan 0.000 0.449 70 G N -0.166 108.614 108.800 -0.034 0.000 2.459 70 G HA2 -0.273 3.691 3.960 0.007 0.000 0.217 70 G HA3 -0.273 3.691 3.960 0.007 0.000 0.217 70 G C 1.722 176.605 174.900 -0.028 0.000 1.183 70 G CA 0.910 45.988 45.100 -0.036 0.000 0.776 70 G HN 0.424 nan 8.290 nan 0.000 0.552 71 R N -0.060 120.425 120.500 -0.025 0.000 2.091 71 R HA -0.097 4.247 4.340 0.007 0.000 0.238 71 R C 2.280 178.571 176.300 -0.014 0.000 1.136 71 R CA 1.478 57.567 56.100 -0.019 0.000 0.959 71 R CB -0.391 29.898 30.300 -0.018 0.000 0.856 71 R HN 0.316 nan 8.270 nan 0.000 0.437 72 D N 0.171 120.563 120.400 -0.014 0.000 2.178 72 D HA -0.055 4.589 4.640 0.007 0.000 0.202 72 D C 1.722 178.016 176.300 -0.009 0.000 0.974 72 D CA 1.234 55.228 54.000 -0.010 0.000 0.841 72 D CB 0.029 40.823 40.800 -0.010 0.000 0.953 72 D HN 0.222 nan 8.370 nan 0.000 0.478 73 A N 0.408 123.220 122.820 -0.013 0.000 1.902 73 A HA -0.184 4.140 4.320 0.007 0.000 0.217 73 A C 2.070 179.648 177.584 -0.010 0.000 1.181 73 A CA 1.379 53.408 52.037 -0.012 0.000 0.623 73 A CB -0.565 18.424 19.000 -0.017 0.000 0.818 73 A HN 0.195 nan 8.150 nan 0.000 0.443 74 N N 0.757 119.450 118.700 -0.013 0.000 2.120 74 N HA -0.138 4.606 4.740 0.007 0.000 0.188 74 N C 1.148 176.655 175.510 -0.005 0.000 1.024 74 N CA 1.590 54.634 53.050 -0.010 0.000 0.852 74 N CB -0.519 37.961 38.487 -0.012 0.000 1.003 74 N HN 0.446 nan 8.380 nan 0.000 0.424 75 D N 0.860 121.258 120.400 -0.003 0.000 2.092 75 D HA -0.134 4.510 4.640 0.007 0.000 0.193 75 D C 1.830 178.133 176.300 0.005 0.000 0.994 75 D CA 1.115 55.116 54.000 0.002 0.000 0.828 75 D CB -0.211 40.590 40.800 0.000 0.000 0.963 75 D HN 0.254 nan 8.370 nan 0.000 0.450 76 K N 0.171 120.572 120.400 0.002 0.000 2.147 76 K HA -0.051 4.273 4.320 0.007 0.000 0.205 76 K C 1.967 178.571 176.600 0.006 0.000 1.049 76 K CA 1.067 57.357 56.287 0.005 0.000 0.936 76 K CB -0.028 32.474 32.500 0.002 0.000 0.722 76 K HN 0.058 nan 8.250 nan 0.000 0.446 77 A N 0.700 123.520 122.820 0.001 0.000 1.930 77 A HA -0.077 4.247 4.320 0.007 0.000 0.217 77 A C 2.253 179.839 177.584 0.004 0.000 1.175 77 A CA 1.721 53.756 52.037 -0.003 0.000 0.627 77 A CB -0.618 18.373 19.000 -0.015 0.000 0.815 77 A HN 0.373 nan 8.150 nan 0.000 0.443 78 A N -0.180 122.647 122.820 0.011 0.000 1.930 78 A HA 0.234 4.558 4.320 0.007 0.000 0.217 78 A C 2.452 180.060 177.584 0.040 0.000 1.175 78 A CA 1.791 53.846 52.037 0.029 0.000 0.627 78 A CB -0.879 18.136 19.000 0.026 0.000 0.815 78 A HN 0.993 nan 8.150 nan 0.000 0.443 79 A N -0.082 122.755 122.820 0.029 0.000 1.933 79 A HA -0.011 4.313 4.320 0.007 0.000 0.218 79 A C 2.018 179.625 177.584 0.037 0.000 1.175 79 A CA 1.339 53.394 52.037 0.029 0.000 0.628 79 A CB -0.595 18.417 19.000 0.020 0.000 0.814 79 A HN 0.476 nan 8.150 nan 0.000 0.444 80 L N -0.501 120.745 121.223 0.038 0.000 2.353 80 L HA -0.102 4.242 4.340 0.007 0.000 0.220 80 L C 2.629 179.547 176.870 0.080 0.000 1.133 80 L CA 0.575 55.444 54.840 0.048 0.000 0.798 80 L CB -0.711 41.370 42.059 0.037 0.000 0.922 80 L HN 0.494 nan 8.230 nan 0.000 0.445 81 G N 0.817 109.676 108.800 0.098 0.000 2.442 81 G HA2 -0.223 3.741 3.960 0.007 0.000 0.219 81 G HA3 -0.223 3.741 3.960 0.007 0.000 0.219 81 G C 1.126 176.099 174.900 0.122 0.000 1.141 81 G CA 0.235 45.439 45.100 0.173 0.000 0.763 81 G HN 0.401 nan 8.290 nan 0.000 0.554 82 K N 1.138 121.581 120.400 0.071 0.000 3.192 82 K HA 0.225 4.549 4.320 0.007 0.000 0.269 82 K C -1.005 175.618 176.600 0.040 0.000 1.270 82 K CA -0.139 56.173 56.287 0.042 0.000 1.249 82 K CB 0.313 32.830 32.500 0.028 0.000 1.528 82 K HN 0.039 nan 8.250 nan 0.000 0.360 83 D N 1.070 121.503 120.400 0.054 0.000 2.616 83 D HA 0.094 4.738 4.640 0.007 0.000 0.238 83 D C 0.333 176.669 176.300 0.060 0.000 1.354 83 D CA -0.391 53.639 54.000 0.050 0.000 0.970 83 D CB 1.492 42.323 40.800 0.051 0.000 1.369 83 D HN -0.208 nan 8.370 nan 0.000 0.585 84 K N 1.750 122.177 120.400 0.045 0.000 2.211 84 K HA -0.033 4.291 4.320 0.007 0.000 0.203 84 K C 1.073 177.709 176.600 0.060 0.000 1.050 84 K CA 1.135 57.452 56.287 0.050 0.000 0.945 84 K CB 0.272 32.792 32.500 0.032 0.000 0.732 84 K HN 0.401 nan 8.250 nan 0.000 0.451 85 E N -0.506 119.725 120.200 0.050 0.000 2.516 85 E HA -0.022 4.333 4.350 0.007 0.000 0.199 85 E C 0.483 177.118 176.600 0.059 0.000 1.069 85 E CA 0.509 56.938 56.400 0.048 0.000 0.876 85 E CB -0.575 29.147 29.700 0.036 0.000 0.843 85 E HN 0.311 nan 8.360 nan 0.000 0.530 86 I N 1.418 122.033 120.570 0.076 0.000 2.362 86 I HA 0.284 4.459 4.170 0.007 0.000 0.289 86 I C 0.150 176.348 176.117 0.135 0.000 0.994 86 I CA -1.159 60.194 61.300 0.088 0.000 1.158 86 I CB 0.989 39.036 38.000 0.079 0.000 1.315 86 I HN -0.220 nan 8.210 nan 0.000 0.451 87 N N 4.352 123.136 118.700 0.140 0.000 2.412 87 N HA -0.050 4.694 4.740 0.007 0.000 0.279 87 N C 0.640 176.302 175.510 0.253 0.000 1.287 87 N CA -0.099 53.080 53.050 0.215 0.000 0.948 87 N CB 0.029 38.622 38.487 0.176 0.000 1.255 87 N HN 0.881 nan 8.380 nan 0.000 0.485 88 W N 4.807 126.155 121.300 0.079 0.000 2.341 88 W HA -0.149 4.513 4.660 0.003 0.000 0.283 88 W C 0.596 177.046 176.519 -0.116 0.000 1.215 88 W CA 0.958 58.268 57.345 -0.058 0.000 1.211 88 W CB -0.306 29.052 29.460 -0.171 0.000 1.131 88 W HN 0.559 nan 8.180 nan 0.000 0.552 89 F N 0.326 120.327 119.950 0.086 0.000 2.802 89 F HA -0.040 4.490 4.527 0.004 0.000 0.300 89 F C 1.646 177.346 175.800 -0.167 0.000 1.168 89 F CA 1.024 58.961 58.000 -0.105 0.000 1.433 89 F CB -0.291 38.756 39.000 0.078 0.000 1.115 89 F HN -0.161 nan 8.300 nan 0.000 0.582 90 D N -0.457 119.947 120.400 0.007 0.000 2.369 90 D HA 0.164 4.808 4.640 0.007 0.000 0.211 90 D C 2.234 178.478 176.300 -0.094 0.000 1.077 90 D CA 0.397 54.383 54.000 -0.023 0.000 0.842 90 D CB 0.369 41.184 40.800 0.025 0.000 0.947 90 D HN 0.299 nan 8.370 nan 0.000 0.509 91 I N 0.831 121.270 120.570 -0.217 0.000 2.333 91 I HA -0.197 3.977 4.170 0.007 0.000 0.246 91 I C 2.186 178.194 176.117 -0.182 0.000 1.106 91 I CA 0.511 61.684 61.300 -0.212 0.000 1.411 91 I CB -0.126 37.682 38.000 -0.321 0.000 1.082 91 I HN -0.099 nan 8.210 nan 0.000 0.420 92 S N 0.733 116.279 115.700 -0.256 0.000 2.372 92 S HA -0.373 4.101 4.470 0.007 0.000 0.227 92 S C 1.904 176.488 174.600 -0.028 0.000 1.044 92 S CA 1.830 59.938 58.200 -0.153 0.000 1.050 92 S CB -0.708 62.381 63.200 -0.185 0.000 0.901 92 S HN 0.499 nan 8.310 nan 0.000 0.447 93 Q N 0.781 120.562 119.800 -0.030 0.000 2.135 93 Q HA -0.151 4.193 4.340 0.007 0.000 0.204 93 Q C 2.319 178.390 176.000 0.119 0.000 0.981 93 Q CA 1.581 57.413 55.803 0.049 0.000 0.856 93 Q CB -0.260 28.482 28.738 0.006 0.000 0.902 93 Q HN 0.585 nan 8.270 nan 0.000 0.425 94 S N -0.246 115.483 115.700 0.048 0.000 2.355 94 S HA -0.102 4.372 4.470 0.007 0.000 0.222 94 S C 1.908 176.538 174.600 0.050 0.000 1.031 94 S CA 0.856 59.082 58.200 0.044 0.000 0.993 94 S CB -0.272 62.932 63.200 0.006 0.000 0.859 94 S HN 0.472 nan 8.310 nan 0.000 0.453 95 L N -0.570 120.678 121.223 0.041 0.000 2.013 95 L HA -0.150 4.194 4.340 0.007 0.000 0.212 95 L C 2.391 179.306 176.870 0.076 0.000 1.073 95 L CA 2.008 56.870 54.840 0.037 0.000 0.753 95 L CB -0.693 41.381 42.059 0.025 0.000 0.890 95 L HN 0.503 nan 8.230 nan 0.000 0.432 96 W N 1.643 122.915 121.300 -0.047 0.000 2.354 96 W HA -0.224 4.440 4.660 0.006 0.000 0.315 96 W C 2.372 178.874 176.519 -0.029 0.000 1.206 96 W CA 1.875 59.198 57.345 -0.036 0.000 1.290 96 W CB -0.225 29.214 29.460 -0.036 0.000 1.152 96 W HN 0.172 nan 8.180 nan 0.000 0.489 97 D N -0.301 120.190 120.400 0.152 0.000 2.133 97 D HA -0.216 4.429 4.640 0.007 0.000 0.192 97 D C 2.233 178.453 176.300 -0.134 0.000 1.001 97 D CA 2.201 56.192 54.000 -0.015 0.000 0.844 97 D CB -0.913 39.936 40.800 0.082 0.000 0.944 97 D HN 0.121 nan 8.370 nan 0.000 0.447 98 V N 0.657 120.520 119.914 -0.085 0.000 2.759 98 V HA -0.198 3.926 4.120 0.007 0.000 0.256 98 V C 2.336 178.344 176.094 -0.144 0.000 1.080 98 V CA 1.206 63.450 62.300 -0.093 0.000 1.101 98 V CB -0.329 31.461 31.823 -0.054 0.000 0.698 98 V HN 0.118 nan 8.190 nan 0.000 0.477 99 Q N 0.411 120.088 119.800 -0.206 0.000 2.172 99 Q HA -0.133 4.211 4.340 0.007 0.000 0.200 99 Q C 2.130 177.943 176.000 -0.312 0.000 0.964 99 Q CA 1.560 57.218 55.803 -0.241 0.000 0.855 99 Q CB -0.181 28.399 28.738 -0.263 0.000 0.918 99 Q HN 0.334 nan 8.270 nan 0.000 0.444 100 K N 0.042 120.174 120.400 -0.448 0.000 2.103 100 K HA 0.002 4.326 4.320 0.007 0.000 0.204 100 K C 2.076 178.535 176.600 -0.236 0.000 1.052 100 K CA 0.837 56.867 56.287 -0.429 0.000 0.945 100 K CB -0.332 31.806 32.500 -0.603 0.000 0.722 100 K HN 0.310 nan 8.250 nan 0.000 0.443 101 L N 0.544 121.656 121.223 -0.184 0.000 2.093 101 L HA -0.160 4.184 4.340 0.007 0.000 0.208 101 L C 2.345 179.155 176.870 -0.101 0.000 1.085 101 L CA 1.207 55.978 54.840 -0.115 0.000 0.755 101 L CB -0.560 41.447 42.059 -0.087 0.000 0.904 101 L HN 0.143 nan 8.230 nan 0.000 0.435 102 T N -1.172 113.314 114.554 -0.113 0.000 2.737 102 T HA -0.219 4.135 4.350 0.007 0.000 0.265 102 T C 1.480 176.123 174.700 -0.095 0.000 1.038 102 T CA 1.675 63.718 62.100 -0.095 0.000 1.144 102 T CB -0.207 68.604 68.868 -0.095 0.000 0.866 102 T HN 0.312 nan 8.240 nan 0.000 0.434 103 D N 0.958 121.288 120.400 -0.117 0.000 2.116 103 D HA -0.102 4.542 4.640 0.007 0.000 0.193 103 D C 2.188 178.440 176.300 -0.081 0.000 0.998 103 D CA 1.415 55.353 54.000 -0.103 0.000 0.836 103 D CB -0.311 40.411 40.800 -0.128 0.000 0.951 103 D HN 0.355 nan 8.370 nan 0.000 0.449 104 A N 0.444 123.213 122.820 -0.085 0.000 1.858 104 A HA -0.008 4.316 4.320 0.007 0.000 0.216 104 A C 2.383 179.940 177.584 -0.046 0.000 1.190 104 A CA 2.563 54.564 52.037 -0.060 0.000 0.617 104 A CB -1.220 17.743 19.000 -0.061 0.000 0.827 104 A HN 0.317 nan 8.150 nan 0.000 0.443 105 A N 0.095 122.884 122.820 -0.051 0.000 1.865 105 A HA -0.103 4.222 4.320 0.007 0.000 0.217 105 A C 2.028 179.584 177.584 -0.046 0.000 1.191 105 A CA 1.778 53.791 52.037 -0.041 0.000 0.623 105 A CB -0.605 18.367 19.000 -0.048 0.000 0.826 105 A HN 0.419 nan 8.150 nan 0.000 0.444 106 I N 0.074 120.607 120.570 -0.061 0.000 2.163 106 I HA -0.254 3.920 4.170 0.007 0.000 0.243 106 I C 2.306 178.393 176.117 -0.050 0.000 1.085 106 I CA 1.783 63.041 61.300 -0.069 0.000 1.347 106 I CB -1.410 36.548 38.000 -0.070 0.000 1.044 106 I HN 0.370 nan 8.210 nan 0.000 0.408 107 K N 0.776 121.153 120.400 -0.039 0.000 2.063 107 K HA -0.185 4.139 4.320 0.007 0.000 0.208 107 K C 2.097 178.695 176.600 -0.004 0.000 1.048 107 K CA 1.329 57.602 56.287 -0.022 0.000 0.928 107 K CB -0.100 32.386 32.500 -0.023 0.000 0.713 107 K HN 0.360 nan 8.250 nan 0.000 0.442 108 K N 0.583 120.983 120.400 -0.000 0.000 2.097 108 K HA -0.093 4.231 4.320 0.007 0.000 0.206 108 K C 2.137 178.774 176.600 0.062 0.000 1.049 108 K CA 1.113 57.415 56.287 0.025 0.000 0.933 108 K CB -0.156 32.356 32.500 0.021 0.000 0.717 108 K HN 0.149 nan 8.250 nan 0.000 0.442 109 I N 1.573 122.164 120.570 0.035 0.000 2.179 109 I HA -0.253 3.921 4.170 0.007 0.000 0.242 109 I C 2.171 178.319 176.117 0.050 0.000 1.088 109 I CA 1.153 62.470 61.300 0.029 0.000 1.357 109 I CB -0.275 37.608 38.000 -0.195 0.000 1.051 109 I HN 0.127 nan 8.210 nan 0.000 0.409 110 E N 1.035 121.237 120.200 0.004 0.000 2.160 110 E HA -0.211 4.143 4.350 0.007 0.000 0.195 110 E C 2.254 178.889 176.600 0.057 0.000 0.991 110 E CA 1.478 57.889 56.400 0.019 0.000 0.810 110 E CB -0.309 29.391 29.700 -0.001 0.000 0.742 110 E HN 0.555 nan 8.360 nan 0.000 0.466 111 A N 1.317 124.174 122.820 0.062 0.000 1.898 111 A HA 0.091 4.415 4.320 0.007 0.000 0.214 111 A C 2.415 180.048 177.584 0.082 0.000 1.183 111 A CA 1.595 53.668 52.037 0.060 0.000 0.622 111 A CB -0.469 18.557 19.000 0.043 0.000 0.824 111 A HN 0.259 nan 8.150 nan 0.000 0.444 112 A N -0.404 122.489 122.820 0.123 0.000 1.930 112 A HA 0.014 4.338 4.320 0.007 0.000 0.217 112 A C 2.110 179.778 177.584 0.140 0.000 1.175 112 A CA 1.678 53.785 52.037 0.117 0.000 0.627 112 A CB -0.598 18.501 19.000 0.165 0.000 0.815 112 A HN 0.643 nan 8.150 nan 0.000 0.443 113 L N -0.005 121.375 121.223 0.262 0.000 1.994 113 L HA -0.073 4.271 4.340 0.007 0.000 0.208 113 L C 2.666 179.618 176.870 0.136 0.000 1.071 113 L CA 2.414 57.393 54.840 0.232 0.000 0.745 113 L CB -1.071 41.111 42.059 0.205 0.000 0.892 113 L HN 0.331 nan 8.230 nan 0.000 0.431 114 A N -1.004 121.880 122.820 0.107 0.000 1.908 114 A HA -0.291 4.033 4.320 0.007 0.000 0.218 114 A C 2.215 179.855 177.584 0.093 0.000 1.181 114 A CA 1.985 54.074 52.037 0.087 0.000 0.627 114 A CB -1.072 17.967 19.000 0.065 0.000 0.818 114 A HN 0.651 nan 8.150 nan 0.000 0.445 115 D N -1.060 119.390 120.400 0.083 0.000 2.123 115 D HA -0.187 4.458 4.640 0.007 0.000 0.196 115 D C 1.853 178.221 176.300 0.113 0.000 0.992 115 D CA 1.970 56.018 54.000 0.080 0.000 0.833 115 D CB -0.065 40.760 40.800 0.043 0.000 0.954 115 D HN 0.386 nan 8.370 nan 0.000 0.455 116 M N 1.124 120.785 119.600 0.101 0.000 2.123 116 M HA -0.064 4.420 4.480 0.007 0.000 0.263 116 M C 1.839 178.287 176.300 0.247 0.000 1.069 116 M CA 1.430 56.812 55.300 0.135 0.000 1.133 116 M CB -0.276 32.359 32.600 0.059 0.000 1.356 116 M HN -0.099 nan 8.290 nan 0.000 0.415 117 E N -0.033 120.283 120.200 0.195 0.000 2.118 117 E HA -0.208 4.146 4.350 0.007 0.000 0.195 117 E C 1.970 178.687 176.600 0.195 0.000 0.992 117 E CA 1.253 57.772 56.400 0.197 0.000 0.804 117 E CB -0.377 29.407 29.700 0.141 0.000 0.741 117 E HN 0.663 nan 8.360 nan 0.000 0.458 118 A N 0.913 123.839 122.820 0.176 0.000 1.883 118 A HA -0.216 4.108 4.320 0.007 0.000 0.217 118 A C 1.869 179.568 177.584 0.191 0.000 1.186 118 A CA 1.494 53.623 52.037 0.153 0.000 0.624 118 A CB -1.052 18.028 19.000 0.133 0.000 0.822 118 A HN 0.519 nan 8.150 nan 0.000 0.444 119 W N 0.356 121.694 121.300 0.064 0.000 2.358 119 W HA -0.142 4.522 4.660 0.007 0.000 0.303 119 W C 1.642 178.224 176.519 0.105 0.000 1.208 119 W CA 1.523 58.906 57.345 0.063 0.000 1.274 119 W CB -0.083 29.401 29.460 0.041 0.000 1.138 119 W HN 0.212 nan 8.180 nan 0.000 0.515 120 L N 0.284 121.734 121.223 0.378 0.000 2.141 120 L HA -0.135 4.209 4.340 0.007 0.000 0.209 120 L C 2.477 179.437 176.870 0.151 0.000 1.094 120 L CA 2.443 57.485 54.840 0.336 0.000 0.763 120 L CB -2.279 40.078 42.059 0.498 0.000 0.908 120 L HN 0.261 nan 8.230 nan 0.000 0.437 121 T N -4.038 110.575 114.554 0.098 0.000 3.040 121 T HA -0.016 4.338 4.350 0.007 0.000 0.252 121 T C 1.084 175.776 174.700 -0.014 0.000 1.064 121 T CA -0.165 61.959 62.100 0.040 0.000 1.110 121 T CB 0.246 69.146 68.868 0.054 0.000 0.921 121 T HN 0.302 nan 8.240 nan 0.000 0.480 122 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 122 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 122 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 122 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 122 Q HN 0.000 nan 8.270 nan 0.000 0.481