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 3nfg_1_H DATA FIRST_RESID 24 DATA SEQUENCE GYQPPSDYKQ CKHLKSFPVS ELKGDNKELW LXKVPANIDI SQLKSLPLDT DATA SEQUENCE DATVSTVELG SKNFNVLQNT STQEGSDNTN LSLLIPSEKK KETLKVATSK DATA SEQUENCE DNKSVYFDRV FTISETARIP 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 24 G C 0.000 174.936 174.900 0.061 0.000 0.946 24 G CA 0.000 45.130 45.100 0.051 0.000 0.502 25 Y N 2.100 122.394 120.300 -0.010 0.000 2.610 25 Y HA 0.433 4.983 4.550 0.000 0.000 0.332 25 Y C 0.037 175.930 175.900 -0.012 0.000 1.201 25 Y CA 0.517 58.609 58.100 -0.014 0.000 1.465 25 Y CB 0.787 39.236 38.460 -0.017 0.000 1.283 25 Y HN 0.395 nan 8.280 nan 0.000 0.563 26 Q N 8.113 127.379 119.800 -0.891 0.000 2.304 26 Q HA 0.359 4.699 4.340 0.000 0.000 0.270 26 Q C -2.495 172.921 176.000 -0.973 0.000 1.035 26 Q CA -2.007 53.385 55.803 -0.685 0.000 0.781 26 Q CB 1.856 30.408 28.738 -0.311 0.000 1.261 26 Q HN 0.594 nan 8.270 nan 0.000 0.444 27 P HA 0.346 nan 4.420 nan 0.000 0.276 27 P C -2.410 174.799 177.300 -0.151 0.000 1.261 27 P CA -1.337 61.587 63.100 -0.294 0.000 0.800 27 P CB -0.454 31.251 31.700 0.007 0.000 1.066 28 P HA -0.063 nan 4.420 nan 0.000 0.267 28 P C 1.140 178.506 177.300 0.109 0.000 1.195 28 P CA 0.346 63.459 63.100 0.021 0.000 0.773 28 P CB -0.047 31.746 31.700 0.155 0.000 0.837 29 S N 0.073 115.818 115.700 0.075 0.000 2.493 29 S HA -0.164 4.307 4.470 0.000 0.000 0.243 29 S C 0.794 175.436 174.600 0.069 0.000 0.991 29 S CA 1.321 59.553 58.200 0.053 0.000 0.957 29 S CB -0.690 62.528 63.200 0.029 0.000 0.756 29 S HN 0.636 nan 8.310 nan 0.000 0.521 30 D N -1.315 119.163 120.400 0.130 0.000 2.563 30 D HA 0.160 4.800 4.640 0.000 0.000 0.237 30 D C -0.684 175.586 176.300 -0.050 0.000 1.282 30 D CA -0.531 53.490 54.000 0.036 0.000 0.816 30 D CB -0.656 40.137 40.800 -0.011 0.000 1.066 30 D HN 0.448 nan 8.370 nan 0.000 0.501 31 Y N 0.727 121.025 120.300 -0.003 0.000 2.377 31 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 31 Y C 0.321 176.222 175.900 0.002 0.000 1.011 31 Y CA -0.945 57.158 58.100 0.006 0.000 1.093 31 Y CB 2.190 40.662 38.460 0.019 0.000 1.201 31 Y HN -0.294 nan 8.280 nan 0.000 0.455 32 K N 2.499 122.960 120.400 0.102 0.000 2.324 32 K HA 0.263 4.584 4.320 0.000 0.000 0.253 32 K C -0.927 175.713 176.600 0.067 0.000 0.932 32 K CA -0.795 55.527 56.287 0.059 0.000 0.799 32 K CB 1.496 34.001 32.500 0.009 0.000 1.154 32 K HN 0.690 nan 8.250 nan 0.000 0.425 33 Q N 2.452 122.282 119.800 0.051 0.000 2.361 33 Q HA 0.060 4.400 4.340 0.000 0.000 0.276 33 Q C -1.010 174.983 176.000 -0.012 0.000 1.022 33 Q CA -0.134 55.691 55.803 0.036 0.000 0.898 33 Q CB 0.550 29.303 28.738 0.025 0.000 1.246 33 Q HN 0.667 nan 8.270 nan 0.000 0.410 34 C N 5.376 124.671 119.300 -0.009 0.000 2.322 34 C HA 0.189 4.649 4.460 0.000 0.000 0.343 34 C C 1.061 176.002 174.990 -0.082 0.000 1.190 34 C CA -0.412 58.584 59.018 -0.038 0.000 1.704 34 C CB -0.676 27.064 27.740 -0.000 0.000 2.293 34 C HN 0.864 nan 8.230 nan 0.000 0.523 35 K N 0.805 121.076 120.400 -0.214 0.000 2.353 35 K HA 0.078 4.398 4.320 0.000 0.000 0.195 35 K C 0.129 176.542 176.600 -0.311 0.000 1.031 35 K CA 0.473 56.575 56.287 -0.309 0.000 1.079 35 K CB 0.209 32.467 32.500 -0.402 0.000 0.857 35 K HN 0.702 nan 8.250 nan 0.000 0.535 36 H N 0.797 119.880 119.070 0.022 0.000 2.386 36 H HA 0.206 4.762 4.556 0.000 0.000 0.232 36 H C -0.590 174.753 175.328 0.024 0.000 1.416 36 H CA -0.532 55.529 56.048 0.021 0.000 1.285 36 H CB -0.291 29.482 29.762 0.018 0.000 1.625 36 H HN -0.051 nan 8.280 nan 0.000 0.521 37 L N 1.796 123.080 121.223 0.103 0.000 2.455 37 L HA 0.040 4.380 4.340 0.000 0.000 0.272 37 L C 0.821 177.741 176.870 0.083 0.000 1.174 37 L CA 0.126 55.011 54.840 0.074 0.000 0.869 37 L CB 0.491 42.579 42.059 0.048 0.000 1.130 37 L HN 0.051 nan 8.230 nan 0.000 0.474 38 K N 1.990 122.437 120.400 0.078 0.000 2.219 38 K HA 0.168 4.488 4.320 0.000 0.000 0.258 38 K C 0.261 176.918 176.600 0.096 0.000 1.008 38 K CA -0.269 56.066 56.287 0.079 0.000 0.928 38 K CB 0.855 33.399 32.500 0.073 0.000 0.983 38 K HN 0.692 nan 8.250 nan 0.000 0.484 39 S N 0.868 116.622 115.700 0.089 0.000 2.562 39 S HA 0.312 4.782 4.470 0.000 0.000 0.281 39 S C -0.299 174.402 174.600 0.168 0.000 1.333 39 S CA -0.582 57.679 58.200 0.102 0.000 1.052 39 S CB 0.149 63.381 63.200 0.054 0.000 0.884 39 S HN 0.473 nan 8.310 nan 0.000 0.506 40 F N 3.104 123.058 119.950 0.007 0.000 2.539 40 F HA 0.495 5.022 4.527 0.000 0.000 0.318 40 F C -2.530 173.268 175.800 -0.003 0.000 1.135 40 F CA -2.353 55.649 58.000 0.005 0.000 0.915 40 F CB 1.898 40.904 39.000 0.010 0.000 1.176 40 F HN 0.454 nan 8.300 nan 0.000 0.440 41 P HA 0.098 nan 4.420 nan 0.000 0.263 41 P C 0.869 177.975 177.300 -0.323 0.000 1.601 41 P CA 0.100 62.993 63.100 -0.346 0.000 1.161 41 P CB 0.647 32.156 31.700 -0.320 0.000 1.730 42 V N 2.644 122.513 119.914 -0.075 0.000 2.282 42 V HA -0.317 3.803 4.120 0.000 0.000 0.249 42 V C 2.634 178.716 176.094 -0.020 0.000 1.057 42 V CA 2.707 65.032 62.300 0.041 0.000 1.032 42 V CB -1.564 30.306 31.823 0.077 0.000 0.645 42 V HN 0.525 nan 8.190 nan 0.000 0.447 43 S N 0.057 115.730 115.700 -0.046 0.000 2.383 43 S HA -0.283 4.187 4.470 0.000 0.000 0.229 43 S C 1.809 176.371 174.600 -0.063 0.000 1.030 43 S CA 1.777 59.950 58.200 -0.046 0.000 1.002 43 S CB -0.580 62.593 63.200 -0.045 0.000 0.829 43 S HN 0.732 nan 8.310 nan 0.000 0.467 44 E N 0.795 120.932 120.200 -0.104 0.000 2.150 44 E HA -0.045 4.305 4.350 0.000 0.000 0.193 44 E C 1.980 178.527 176.600 -0.087 0.000 0.985 44 E CA 0.886 57.219 56.400 -0.111 0.000 0.814 44 E CB -0.322 29.278 29.700 -0.167 0.000 0.752 44 E HN 0.413 nan 8.360 nan 0.000 0.466 45 L N 1.388 122.567 121.223 -0.074 0.000 2.079 45 L HA -0.170 4.170 4.340 0.000 0.000 0.210 45 L C 0.651 177.498 176.870 -0.039 0.000 1.081 45 L CA 1.681 56.503 54.840 -0.031 0.000 0.752 45 L CB 0.040 42.118 42.059 0.031 0.000 0.896 45 L HN -0.170 nan 8.230 nan 0.000 0.433 46 K N 0.321 120.700 120.400 -0.035 0.000 2.363 46 K HA 0.478 4.799 4.320 0.000 0.000 0.240 46 K C -0.287 176.295 176.600 -0.030 0.000 1.169 46 K CA 0.055 56.323 56.287 -0.031 0.000 1.131 46 K CB 0.226 32.713 32.500 -0.022 0.000 1.771 46 K HN 0.309 nan 8.250 nan 0.000 0.380 47 G N 0.448 109.228 108.800 -0.032 0.000 2.718 47 G HA2 0.074 4.034 3.960 0.000 0.000 0.295 47 G HA3 0.074 4.034 3.960 0.000 0.000 0.295 47 G C -0.185 174.702 174.900 -0.020 0.000 1.421 47 G CA -0.657 44.427 45.100 -0.027 0.000 0.902 47 G HN 0.212 nan 8.290 nan 0.000 0.501 48 D N 1.074 121.466 120.400 -0.012 0.000 2.097 48 D HA -0.166 4.474 4.640 0.000 0.000 0.195 48 D C 2.158 178.458 176.300 -0.001 0.000 0.989 48 D CA 1.670 55.668 54.000 -0.003 0.000 0.827 48 D CB 0.132 40.932 40.800 0.000 0.000 0.966 48 D HN 0.508 nan 8.370 nan 0.000 0.456 49 N N 1.745 120.439 118.700 -0.010 0.000 2.084 49 N HA -0.148 4.592 4.740 0.000 0.000 0.190 49 N C 0.676 176.174 175.510 -0.020 0.000 1.030 49 N CA 1.000 54.042 53.050 -0.014 0.000 0.849 49 N CB -0.400 38.073 38.487 -0.024 0.000 1.012 49 N HN -0.016 nan 8.380 nan 0.000 0.423 50 K N 1.026 121.406 120.400 -0.032 0.000 2.258 50 K HA 0.176 4.496 4.320 0.000 0.000 0.264 50 K C -0.336 176.257 176.600 -0.012 0.000 1.007 50 K CA 0.121 56.382 56.287 -0.044 0.000 0.941 50 K CB 0.693 33.155 32.500 -0.064 0.000 0.966 50 K HN 0.366 nan 8.250 nan 0.000 0.480 51 E N 1.747 121.938 120.200 -0.016 0.000 2.241 51 E HA 0.158 4.509 4.350 0.000 0.000 0.263 51 E C -1.146 175.523 176.600 0.115 0.000 0.882 51 E CA -0.893 55.560 56.400 0.090 0.000 0.769 51 E CB 1.701 31.515 29.700 0.189 0.000 1.185 51 E HN 0.155 nan 8.360 nan 0.000 0.415 52 L N 4.494 125.855 121.223 0.231 0.000 2.260 52 L HA 0.391 4.731 4.340 0.000 0.000 0.289 52 L C -1.443 175.844 176.870 0.696 0.000 1.057 52 L CA -0.077 54.955 54.840 0.320 0.000 0.811 52 L CB 0.068 42.201 42.059 0.124 0.000 1.184 52 L HN 0.424 nan 8.230 nan 0.000 0.429 53 W N 5.347 126.855 121.300 0.347 0.000 2.647 53 W HA 0.660 5.320 4.660 0.000 0.000 0.353 53 W C -0.545 176.080 176.519 0.176 0.000 1.080 53 W CA -0.756 56.770 57.345 0.303 0.000 1.208 53 W CB 1.485 31.093 29.460 0.246 0.000 1.396 53 W HN 0.358 nan 8.180 nan 0.000 0.573 57 V N 4.232 124.117 119.914 -0.047 0.000 2.823 57 V HA 0.546 4.666 4.120 0.000 0.000 0.312 57 V C -2.179 173.862 176.094 -0.088 0.000 1.072 57 V CA -1.848 60.397 62.300 -0.093 0.000 0.937 57 V CB 2.045 33.806 31.823 -0.103 0.000 1.013 57 V HN 0.738 nan 8.190 nan 0.000 0.430 58 P HA 0.170 nan 4.420 nan 0.000 0.266 58 P C 0.500 177.770 177.300 -0.049 0.000 1.195 58 P CA -0.003 63.061 63.100 -0.061 0.000 0.768 58 P CB 0.704 32.377 31.700 -0.045 0.000 0.838 59 A N 3.395 126.205 122.820 -0.016 0.000 2.019 59 A HA -0.200 4.120 4.320 0.000 0.000 0.219 59 A C 1.682 179.265 177.584 -0.002 0.000 1.164 59 A CA 1.628 53.660 52.037 -0.009 0.000 0.644 59 A CB -1.111 17.890 19.000 0.002 0.000 0.805 59 A HN 0.713 nan 8.150 nan 0.000 0.449 60 N N 0.147 118.854 118.700 0.011 0.000 2.550 60 N HA 0.006 4.746 4.740 0.000 0.000 0.186 60 N C 0.244 175.769 175.510 0.025 0.000 1.110 60 N CA 0.352 53.419 53.050 0.028 0.000 0.912 60 N CB -0.640 37.880 38.487 0.055 0.000 0.968 60 N HN 0.500 nan 8.380 nan 0.000 0.448 61 I N 0.945 121.507 120.570 -0.013 0.000 2.371 61 I HA 0.026 4.196 4.170 0.000 0.000 0.290 61 I C -0.138 175.968 176.117 -0.019 0.000 1.028 61 I CA -0.560 60.722 61.300 -0.029 0.000 1.345 61 I CB 0.656 38.575 38.000 -0.135 0.000 1.407 61 I HN -0.072 nan 8.210 nan 0.000 0.501 62 D N 7.499 127.899 120.400 -0.001 0.000 2.441 62 D HA 0.156 4.796 4.640 0.000 0.000 0.221 62 D C 1.153 177.450 176.300 -0.005 0.000 1.156 62 D CA -0.283 53.717 54.000 0.000 0.000 0.896 62 D CB 0.709 41.514 40.800 0.009 0.000 1.028 62 D HN 0.281 nan 8.370 nan 0.000 0.509 63 I N 2.197 122.760 120.570 -0.012 0.000 2.264 63 I HA -0.261 3.909 4.170 0.000 0.000 0.248 63 I C 2.284 178.398 176.117 -0.005 0.000 1.111 63 I CA 0.940 62.232 61.300 -0.013 0.000 1.382 63 I CB -1.371 36.621 38.000 -0.013 0.000 1.060 63 I HN 0.409 nan 8.210 nan 0.000 0.418 64 S N 0.596 116.296 115.700 -0.000 0.000 2.419 64 S HA -0.195 4.275 4.470 0.000 0.000 0.235 64 S C 1.704 176.305 174.600 0.002 0.000 1.019 64 S CA 0.836 59.037 58.200 0.002 0.000 0.982 64 S CB -0.327 62.876 63.200 0.004 0.000 0.789 64 S HN 0.445 nan 8.310 nan 0.000 0.490 65 Q N 0.660 120.462 119.800 0.003 0.000 2.432 65 Q HA 0.361 4.701 4.340 0.000 0.000 0.205 65 Q C 0.407 176.410 176.000 0.005 0.000 0.945 65 Q CA 0.170 55.977 55.803 0.006 0.000 0.924 65 Q CB -0.278 28.466 28.738 0.010 0.000 1.016 65 Q HN 0.589 nan 8.270 nan 0.000 0.503 66 L N 1.195 122.420 121.223 0.002 0.000 2.371 66 L HA 0.124 4.464 4.340 0.000 0.000 0.272 66 L C 1.313 178.180 176.870 -0.004 0.000 1.124 66 L CA -0.179 54.661 54.840 0.000 0.000 0.816 66 L CB 0.629 42.685 42.059 -0.005 0.000 1.129 66 L HN -0.200 nan 8.230 nan 0.000 0.448 67 K N 0.726 121.123 120.400 -0.004 0.000 2.365 67 K HA 0.176 4.496 4.320 0.000 0.000 0.195 67 K C 0.288 176.880 176.600 -0.013 0.000 1.079 67 K CA 0.305 56.587 56.287 -0.008 0.000 0.979 67 K CB 0.813 33.309 32.500 -0.005 0.000 0.929 67 K HN 0.691 nan 8.250 nan 0.000 0.523 68 S N -0.108 115.586 115.700 -0.010 0.000 2.564 68 S HA 0.597 5.067 4.470 0.000 0.000 0.274 68 S C -0.832 173.762 174.600 -0.010 0.000 1.124 68 S CA -0.934 57.258 58.200 -0.013 0.000 0.869 68 S CB 1.582 64.777 63.200 -0.008 0.000 1.105 68 S HN 0.027 nan 8.310 nan 0.000 0.472 69 L N 2.212 123.426 121.223 -0.016 0.000 2.337 69 L HA 0.441 4.781 4.340 0.000 0.000 0.269 69 L C -2.227 174.637 176.870 -0.010 0.000 1.018 69 L CA -1.839 52.991 54.840 -0.016 0.000 0.876 69 L CB 1.555 43.602 42.059 -0.020 0.000 1.236 69 L HN 0.590 nan 8.230 nan 0.000 0.436 70 P HA 0.143 nan 4.420 nan 0.000 0.246 70 P C -0.115 177.185 177.300 -0.001 0.000 1.686 70 P CA -0.058 63.046 63.100 0.006 0.000 0.867 70 P CB -0.212 31.498 31.700 0.016 0.000 1.733 71 L N 0.335 121.540 121.223 -0.029 0.000 2.456 71 L HA 0.136 4.476 4.340 0.000 0.000 0.272 71 L C 0.867 177.725 176.870 -0.020 0.000 1.189 71 L CA -0.138 54.654 54.840 -0.079 0.000 0.846 71 L CB 0.209 42.110 42.059 -0.264 0.000 1.111 71 L HN -0.011 nan 8.230 nan 0.000 0.475 72 D N 1.227 121.631 120.400 0.006 0.000 2.380 72 D HA 0.023 4.663 4.640 0.000 0.000 0.230 72 D C 0.935 177.295 176.300 0.100 0.000 1.154 72 D CA -0.097 53.936 54.000 0.054 0.000 0.859 72 D CB 1.491 42.324 40.800 0.055 0.000 1.045 72 D HN 0.527 nan 8.370 nan 0.000 0.495 73 T N 2.225 116.859 114.554 0.133 0.000 2.962 73 T HA -0.114 4.236 4.350 0.000 0.000 0.270 73 T C 0.885 175.682 174.700 0.161 0.000 1.088 73 T CA 1.194 63.421 62.100 0.212 0.000 1.127 73 T CB 0.083 69.112 68.868 0.268 0.000 0.883 73 T HN 0.348 nan 8.240 nan 0.000 0.493 74 D N 1.098 121.564 120.400 0.110 0.000 2.240 74 D HA 0.226 4.866 4.640 0.000 0.000 0.206 74 D C 1.026 177.360 176.300 0.056 0.000 0.963 74 D CA 0.388 54.432 54.000 0.074 0.000 0.863 74 D CB -0.323 40.513 40.800 0.060 0.000 0.973 74 D HN 0.504 nan 8.370 nan 0.000 0.501 75 A N 0.535 123.395 122.820 0.067 0.000 2.425 75 A HA 0.288 4.608 4.320 0.000 0.000 0.249 75 A C 1.283 178.895 177.584 0.046 0.000 1.084 75 A CA -0.009 52.059 52.037 0.052 0.000 0.781 75 A CB 0.618 19.651 19.000 0.056 0.000 1.019 75 A HN 0.016 nan 8.150 nan 0.000 0.490 76 T N 0.814 115.378 114.554 0.017 0.000 2.939 76 T HA 0.121 4.471 4.350 0.000 0.000 0.254 76 T C 0.409 175.114 174.700 0.008 0.000 1.041 76 T CA 1.063 63.157 62.100 -0.011 0.000 1.142 76 T CB 0.031 68.886 68.868 -0.021 0.000 0.874 76 T HN 0.367 nan 8.240 nan 0.000 0.452 77 V N 2.284 122.211 119.914 0.021 0.000 2.487 77 V HA 0.695 4.815 4.120 0.000 0.000 0.298 77 V C -0.322 175.797 176.094 0.040 0.000 1.028 77 V CA -0.610 61.708 62.300 0.029 0.000 0.860 77 V CB 1.727 33.561 31.823 0.018 0.000 0.991 77 V HN 0.551 nan 8.190 nan 0.000 0.427 78 S N 3.078 118.810 115.700 0.052 0.000 2.880 78 S HA 0.854 5.324 4.470 0.000 0.000 0.308 78 S C -0.480 174.153 174.600 0.055 0.000 1.195 78 S CA -0.226 58.004 58.200 0.051 0.000 0.866 78 S CB 2.333 65.568 63.200 0.057 0.000 1.254 78 S HN 0.937 nan 8.310 nan 0.000 0.571 79 T N -1.864 112.722 114.554 0.053 0.000 2.900 79 T HA 0.786 5.136 4.350 0.000 0.000 0.295 79 T C -1.360 173.381 174.700 0.068 0.000 1.044 79 T CA -0.768 61.369 62.100 0.062 0.000 0.995 79 T CB 1.452 70.344 68.868 0.041 0.000 1.072 79 T HN 1.156 nan 8.240 nan 0.000 0.473 80 V N 1.376 121.352 119.914 0.103 0.000 2.623 80 V HA 0.458 4.578 4.120 0.000 0.000 0.304 80 V C -0.174 176.010 176.094 0.151 0.000 1.054 80 V CA -0.576 61.787 62.300 0.105 0.000 0.882 80 V CB 1.703 33.572 31.823 0.077 0.000 1.002 80 V HN 1.110 nan 8.190 nan 0.000 0.424 81 E N 5.621 125.880 120.200 0.098 0.000 2.368 81 E HA 0.163 4.513 4.350 0.000 0.000 0.283 81 E C -0.231 176.437 176.600 0.114 0.000 1.476 81 E CA -0.592 55.860 56.400 0.087 0.000 1.786 81 E CB 0.210 29.932 29.700 0.037 0.000 1.518 81 E HN 0.661 nan 8.360 nan 0.000 0.456 82 L N -1.677 119.659 121.223 0.190 0.000 2.490 82 L HA 0.403 4.743 4.340 0.000 0.000 0.274 82 L C 0.974 177.942 176.870 0.163 0.000 1.201 82 L CA 0.640 55.569 54.840 0.150 0.000 0.869 82 L CB 0.557 42.673 42.059 0.094 0.000 1.123 82 L HN 0.282 nan 8.230 nan 0.000 0.484 83 G N 2.453 111.309 108.800 0.093 0.000 2.601 83 G HA2 -0.414 3.546 3.960 0.000 0.000 0.306 83 G HA3 -0.414 3.546 3.960 0.000 0.000 0.306 83 G C 0.787 175.727 174.900 0.067 0.000 1.172 83 G CA 0.974 46.120 45.100 0.076 0.000 0.966 83 G HN 1.263 nan 8.290 nan 0.000 0.542 84 S N -0.068 115.673 115.700 0.069 0.000 2.599 84 S HA 0.311 4.781 4.470 0.000 0.000 0.236 84 S C 1.031 175.637 174.600 0.010 0.000 1.077 84 S CA 1.223 59.444 58.200 0.035 0.000 0.906 84 S CB 0.069 63.282 63.200 0.023 0.000 0.804 84 S HN 0.638 nan 8.310 nan 0.000 0.497 85 K N 2.457 122.862 120.400 0.008 0.000 2.237 85 K HA 0.338 4.658 4.320 0.000 0.000 0.270 85 K C -0.331 176.101 176.600 -0.280 0.000 1.015 85 K CA -0.338 55.856 56.287 -0.156 0.000 0.949 85 K CB 0.363 32.728 32.500 -0.225 0.000 0.976 85 K HN 0.114 nan 8.250 nan 0.000 0.472 86 N N 1.795 120.239 118.700 -0.428 0.000 2.455 86 N HA 0.347 5.087 4.740 0.000 0.000 0.280 86 N C -1.400 173.742 175.510 -0.614 0.000 1.055 86 N CA -0.184 52.663 53.050 -0.337 0.000 0.961 86 N CB 0.341 38.723 38.487 -0.176 0.000 1.121 86 N HN 0.285 nan 8.380 nan 0.000 0.476 87 F N 0.534 120.486 119.950 0.004 0.000 2.599 87 F HA 0.394 4.921 4.527 0.000 0.000 0.311 87 F C 0.394 176.199 175.800 0.009 0.000 1.076 87 F CA -0.971 57.033 58.000 0.006 0.000 0.937 87 F CB 1.277 40.281 39.000 0.007 0.000 1.282 87 F HN 0.302 nan 8.300 nan 0.000 0.460 88 N N 0.115 118.939 118.700 0.207 0.000 2.530 88 N HA 0.635 5.375 4.740 0.000 0.000 0.277 88 N C -1.514 174.069 175.510 0.121 0.000 1.168 88 N CA -0.442 52.682 53.050 0.123 0.000 0.979 88 N CB 1.473 40.011 38.487 0.084 0.000 1.141 88 N HN 0.219 nan 8.380 nan 0.000 0.459 89 V N 2.226 122.197 119.914 0.094 0.000 2.588 89 V HA 0.452 4.573 4.120 0.000 0.000 0.304 89 V C -0.751 175.399 176.094 0.093 0.000 1.042 89 V CA -0.767 61.593 62.300 0.100 0.000 0.877 89 V CB 1.574 33.455 31.823 0.097 0.000 0.996 89 V HN 0.476 nan 8.190 nan 0.000 0.425 90 L N 3.923 125.198 121.223 0.087 0.000 2.404 90 L HA 0.559 4.899 4.340 0.000 0.000 0.272 90 L C -0.302 176.552 176.870 -0.026 0.000 0.980 90 L CA -0.193 54.665 54.840 0.030 0.000 0.836 90 L CB 1.741 43.801 42.059 0.002 0.000 1.238 90 L HN 0.783 nan 8.230 nan 0.000 0.408 91 Q N 3.845 123.580 119.800 -0.108 0.000 2.389 91 Q HA 0.180 4.520 4.340 0.000 0.000 0.244 91 Q C 0.287 176.113 176.000 -0.290 0.000 1.056 91 Q CA -0.250 55.309 55.803 -0.406 0.000 0.908 91 Q CB 0.743 29.179 28.738 -0.504 0.000 1.273 91 Q HN 0.772 nan 8.270 nan 0.000 0.471 92 N N 1.613 120.148 118.700 -0.275 0.000 2.104 92 N HA -0.171 4.570 4.740 0.000 0.000 0.190 92 N C 1.304 176.713 175.510 -0.170 0.000 1.024 92 N CA 2.130 55.073 53.050 -0.179 0.000 0.853 92 N CB -0.113 38.282 38.487 -0.155 0.000 1.008 92 N HN 0.635 nan 8.380 nan 0.000 0.424 93 T N -0.673 113.745 114.554 -0.226 0.000 2.822 93 T HA -0.071 4.280 4.350 0.000 0.000 0.270 93 T C 2.184 176.803 174.700 -0.133 0.000 1.064 93 T CA 1.337 63.335 62.100 -0.171 0.000 1.131 93 T CB -0.304 68.447 68.868 -0.196 0.000 0.858 93 T HN 0.072 nan 8.240 nan 0.000 0.483 94 S N 1.491 117.098 115.700 -0.154 0.000 2.348 94 S HA 0.022 4.492 4.470 0.000 0.000 0.219 94 S C 1.403 175.961 174.600 -0.070 0.000 1.033 94 S CA 0.930 59.069 58.200 -0.101 0.000 0.974 94 S CB -0.548 62.592 63.200 -0.100 0.000 0.868 94 S HN 0.861 nan 8.310 nan 0.000 0.459 95 T N 1.035 115.545 114.554 -0.073 0.000 2.855 95 T HA 0.114 4.465 4.350 0.000 0.000 0.314 95 T C 0.621 175.292 174.700 -0.048 0.000 1.077 95 T CA -0.186 61.883 62.100 -0.052 0.000 1.095 95 T CB 0.404 69.241 68.868 -0.051 0.000 0.987 95 T HN 0.003 nan 8.240 nan 0.000 0.546 96 Q N -0.042 119.736 119.800 -0.037 0.000 2.472 96 Q HA 0.011 4.351 4.340 0.000 0.000 0.208 96 Q C 1.950 177.930 176.000 -0.035 0.000 0.958 96 Q CA 1.112 56.894 55.803 -0.034 0.000 0.932 96 Q CB -0.153 28.569 28.738 -0.026 0.000 1.007 96 Q HN 0.853 nan 8.270 nan 0.000 0.508 97 E N -1.567 118.611 120.200 -0.037 0.000 2.014 97 E HA -0.033 4.317 4.350 0.000 0.000 0.190 97 E C 1.116 177.691 176.600 -0.041 0.000 0.980 97 E CA 1.004 57.383 56.400 -0.035 0.000 0.807 97 E CB -0.210 29.470 29.700 -0.033 0.000 0.770 97 E HN 0.354 nan 8.360 nan 0.000 0.451 98 G N 0.933 109.702 108.800 -0.053 0.000 3.327 98 G HA2 -0.055 3.905 3.960 0.000 0.000 0.240 98 G HA3 -0.055 3.905 3.960 0.000 0.000 0.240 98 G C 1.219 176.083 174.900 -0.060 0.000 1.222 98 G CA 0.367 45.431 45.100 -0.060 0.000 0.871 98 G HN 0.230 nan 8.290 nan 0.000 0.525 99 S N -0.895 114.773 115.700 -0.053 0.000 2.423 99 S HA -0.049 4.421 4.470 0.000 0.000 0.231 99 S C 0.699 175.266 174.600 -0.055 0.000 1.014 99 S CA 0.386 58.554 58.200 -0.053 0.000 0.965 99 S CB 0.221 63.391 63.200 -0.049 0.000 0.785 99 S HN 0.250 nan 8.310 nan 0.000 0.495 100 D N 1.502 121.874 120.400 -0.047 0.000 2.349 100 D HA 0.297 4.937 4.640 0.000 0.000 0.232 100 D C -0.860 175.428 176.300 -0.020 0.000 1.071 100 D CA -0.259 53.713 54.000 -0.046 0.000 0.832 100 D CB 0.567 41.341 40.800 -0.043 0.000 1.086 100 D HN 0.178 nan 8.370 nan 0.000 0.504 101 N N 2.162 120.862 118.700 0.000 0.000 2.451 101 N HA -0.007 4.733 4.740 0.000 0.000 0.271 101 N C 0.941 176.501 175.510 0.083 0.000 1.410 101 N CA 0.034 53.122 53.050 0.064 0.000 0.884 101 N CB 1.198 39.762 38.487 0.129 0.000 1.332 101 N HN 0.414 nan 8.380 nan 0.000 0.498 102 T N -2.272 112.295 114.554 0.022 0.000 3.148 102 T HA -0.034 4.316 4.350 0.000 0.000 0.253 102 T C 1.346 176.063 174.700 0.028 0.000 1.134 102 T CA 0.320 62.429 62.100 0.015 0.000 1.051 102 T CB -0.094 68.756 68.868 -0.031 0.000 0.959 102 T HN 0.169 nan 8.240 nan 0.000 0.525 103 N N 1.501 120.222 118.700 0.035 0.000 2.424 103 N HA 0.036 4.776 4.740 0.000 0.000 0.178 103 N C 0.333 175.876 175.510 0.055 0.000 1.060 103 N CA 0.029 53.098 53.050 0.032 0.000 0.901 103 N CB -0.132 38.368 38.487 0.022 0.000 0.979 103 N HN 0.422 nan 8.380 nan 0.000 0.451 104 L N 2.137 123.419 121.223 0.097 0.000 2.265 104 L HA 0.332 4.672 4.340 0.000 0.000 0.289 104 L C -0.285 176.658 176.870 0.121 0.000 1.033 104 L CA -0.628 54.303 54.840 0.151 0.000 0.814 104 L CB 1.338 43.566 42.059 0.281 0.000 1.203 104 L HN 0.037 nan 8.230 nan 0.000 0.423 105 S N 3.419 119.162 115.700 0.071 0.000 2.482 105 S HA 0.604 5.074 4.470 0.000 0.000 0.303 105 S C -0.676 173.916 174.600 -0.013 0.000 1.091 105 S CA -0.843 57.361 58.200 0.006 0.000 1.057 105 S CB 2.408 65.606 63.200 -0.003 0.000 1.031 105 S HN 0.427 nan 8.310 nan 0.000 0.485 106 L N 3.211 124.373 121.223 -0.102 0.000 2.281 106 L HA 0.532 4.872 4.340 0.000 0.000 0.285 106 L C -1.400 175.403 176.870 -0.112 0.000 1.074 106 L CA -0.490 54.274 54.840 -0.126 0.000 0.817 106 L CB 0.279 42.181 42.059 -0.262 0.000 1.168 106 L HN 0.664 nan 8.230 nan 0.000 0.434 107 L N 6.991 128.155 121.223 -0.099 0.000 2.272 107 L HA 0.527 4.867 4.340 0.000 0.000 0.289 107 L C -0.138 176.657 176.870 -0.125 0.000 1.032 107 L CA -0.013 54.776 54.840 -0.085 0.000 0.810 107 L CB 1.168 43.194 42.059 -0.055 0.000 1.205 107 L HN 0.581 nan 8.230 nan 0.000 0.422 108 I N 1.588 122.098 120.570 -0.099 0.000 2.603 108 I HA 0.718 4.888 4.170 0.000 0.000 0.300 108 I C -2.470 173.634 176.117 -0.021 0.000 1.017 108 I CA -2.403 58.843 61.300 -0.090 0.000 1.098 108 I CB 2.060 40.033 38.000 -0.045 0.000 1.279 108 I HN 0.358 nan 8.210 nan 0.000 0.437 109 P HA 0.120 nan 4.420 nan 0.000 0.276 109 P C -0.424 176.897 177.300 0.036 0.000 1.243 109 P CA -0.098 63.016 63.100 0.024 0.000 0.768 109 P CB 1.066 32.790 31.700 0.039 0.000 0.856 110 S N 1.611 117.326 115.700 0.024 0.000 2.548 110 S HA 0.147 4.617 4.470 0.000 0.000 0.277 110 S C 1.051 175.669 174.600 0.029 0.000 1.315 110 S CA -0.387 57.828 58.200 0.025 0.000 1.050 110 S CB 0.773 63.982 63.200 0.015 0.000 0.918 110 S HN 0.373 nan 8.310 nan 0.000 0.497 111 E N 2.060 122.278 120.200 0.030 0.000 2.268 111 E HA -0.115 4.235 4.350 0.000 0.000 0.195 111 E C 1.670 178.285 176.600 0.025 0.000 0.995 111 E CA 0.966 57.383 56.400 0.029 0.000 0.836 111 E CB -0.020 29.696 29.700 0.026 0.000 0.763 111 E HN 0.709 nan 8.360 nan 0.000 0.491 112 K N 0.729 121.141 120.400 0.021 0.000 1.985 112 K HA -0.095 4.225 4.320 0.000 0.000 0.210 112 K C 0.306 176.919 176.600 0.022 0.000 1.047 112 K CA 1.094 57.392 56.287 0.018 0.000 0.932 112 K CB 0.025 32.533 32.500 0.014 0.000 0.716 112 K HN -0.110 nan 8.250 nan 0.000 0.439 113 K N 1.228 121.642 120.400 0.022 0.000 2.527 113 K HA 0.190 4.510 4.320 0.000 0.000 0.240 113 K C -0.544 176.073 176.600 0.028 0.000 0.989 113 K CA -0.138 56.164 56.287 0.024 0.000 0.985 113 K CB 1.607 34.118 32.500 0.018 0.000 1.221 113 K HN -0.052 nan 8.250 nan 0.000 0.458 114 K N 1.871 122.295 120.400 0.040 0.000 2.632 114 K HA -0.117 4.203 4.320 0.000 0.000 0.196 114 K C 0.575 177.200 176.600 0.042 0.000 1.023 114 K CA 0.717 57.033 56.287 0.048 0.000 1.098 114 K CB 0.087 32.627 32.500 0.066 0.000 0.862 114 K HN 0.603 nan 8.250 nan 0.000 0.504 115 E N -0.323 119.892 120.200 0.025 0.000 2.511 115 E HA -0.023 4.327 4.350 0.000 0.000 0.209 115 E C 0.140 176.742 176.600 0.004 0.000 0.986 115 E CA -0.136 56.267 56.400 0.006 0.000 0.974 115 E CB 0.521 30.221 29.700 -0.002 0.000 1.030 115 E HN 0.021 nan 8.360 nan 0.000 0.490 116 T N -0.609 113.949 114.554 0.007 0.000 2.863 116 T HA 0.674 5.024 4.350 0.000 0.000 0.285 116 T C -0.437 174.262 174.700 -0.003 0.000 1.009 116 T CA -0.915 61.184 62.100 -0.001 0.000 0.989 116 T CB 1.692 70.559 68.868 -0.002 0.000 1.004 116 T HN 0.062 nan 8.240 nan 0.000 0.455 117 L N 2.123 123.338 121.223 -0.013 0.000 2.330 117 L HA 0.767 5.107 4.340 0.000 0.000 0.271 117 L C 0.012 176.869 176.870 -0.022 0.000 1.013 117 L CA -0.907 53.922 54.840 -0.018 0.000 0.816 117 L CB 1.946 43.989 42.059 -0.027 0.000 1.287 117 L HN 0.915 nan 8.230 nan 0.000 0.435 118 K N 0.438 120.825 120.400 -0.021 0.000 2.482 118 K HA 0.730 5.050 4.320 0.000 0.000 0.257 118 K C -1.481 175.102 176.600 -0.027 0.000 0.969 118 K CA -0.883 55.391 56.287 -0.021 0.000 0.842 118 K CB 2.087 34.580 32.500 -0.012 0.000 1.359 118 K HN 0.238 nan 8.250 nan 0.000 0.441 119 V N 1.758 121.656 119.914 -0.027 0.000 2.530 119 V HA 0.262 4.382 4.120 0.000 0.000 0.282 119 V C 0.474 176.551 176.094 -0.029 0.000 1.048 119 V CA -0.463 61.817 62.300 -0.033 0.000 0.997 119 V CB 0.812 32.618 31.823 -0.029 0.000 0.987 119 V HN 0.911 nan 8.190 nan 0.000 0.477 120 A N 4.929 127.723 122.820 -0.042 0.000 2.524 120 A HA 0.418 4.738 4.320 0.000 0.000 0.271 120 A C 0.760 178.329 177.584 -0.025 0.000 1.097 120 A CA 0.440 52.459 52.037 -0.031 0.000 0.791 120 A CB -0.748 18.220 19.000 -0.054 0.000 1.028 120 A HN 1.040 nan 8.150 nan 0.000 0.518 121 T N 0.475 115.022 114.554 -0.011 0.000 2.916 121 T HA 0.777 5.127 4.350 0.000 0.000 0.292 121 T C -0.012 174.687 174.700 -0.002 0.000 1.055 121 T CA -0.616 61.480 62.100 -0.006 0.000 1.009 121 T CB 1.755 70.621 68.868 -0.004 0.000 1.118 121 T HN 0.461 nan 8.240 nan 0.000 0.497 122 S N -0.258 115.442 115.700 -0.000 0.000 2.759 122 S HA 0.654 5.124 4.470 0.000 0.000 0.310 122 S C 1.913 176.515 174.600 0.002 0.000 1.123 122 S CA -0.469 57.731 58.200 0.000 0.000 0.959 122 S CB 1.008 64.208 63.200 -0.000 0.000 1.172 122 S HN 1.057 nan 8.310 nan 0.000 0.539 123 K N -0.310 120.092 120.400 0.002 0.000 2.259 123 K HA -0.143 4.177 4.320 0.000 0.000 0.206 123 K C 0.855 177.457 176.600 0.003 0.000 1.044 123 K CA 2.562 58.850 56.287 0.002 0.000 0.931 123 K CB -1.834 30.667 32.500 0.002 0.000 0.726 123 K HN 0.912 nan 8.250 nan 0.000 0.467 124 D N -0.134 120.269 120.400 0.005 0.000 2.908 124 D HA 0.352 4.992 4.640 0.000 0.000 0.361 124 D C 0.009 176.313 176.300 0.006 0.000 1.416 124 D CA -0.023 53.980 54.000 0.005 0.000 0.796 124 D CB -0.649 40.155 40.800 0.006 0.000 1.185 124 D HN 0.353 nan 8.370 nan 0.000 0.451 125 N N 0.768 119.471 118.700 0.005 0.000 2.740 125 N HA -0.139 4.601 4.740 0.000 0.000 0.248 125 N C -0.622 174.894 175.510 0.010 0.000 1.062 125 N CA 0.654 53.707 53.050 0.005 0.000 0.704 125 N CB -0.987 37.502 38.487 0.003 0.000 0.968 125 N HN 0.679 nan 8.380 nan 0.000 0.547 126 K N 0.718 121.126 120.400 0.013 0.000 2.228 126 K HA 0.178 4.498 4.320 0.000 0.000 0.284 126 K C 0.178 176.791 176.600 0.022 0.000 1.088 126 K CA 0.053 56.355 56.287 0.024 0.000 0.941 126 K CB 0.517 33.032 32.500 0.024 0.000 1.158 126 K HN 0.033 nan 8.250 nan 0.000 0.438 127 S N 2.702 118.421 115.700 0.032 0.000 2.498 127 S HA 0.037 4.507 4.470 0.000 0.000 0.314 127 S C 0.362 174.992 174.600 0.049 0.000 1.141 127 S CA -0.604 57.611 58.200 0.025 0.000 1.087 127 S CB 0.056 63.268 63.200 0.020 0.000 1.178 127 S HN 0.276 nan 8.310 nan 0.000 0.533 128 V N 6.223 126.128 119.914 -0.015 0.000 2.584 128 V HA -0.020 4.100 4.120 0.000 0.000 0.303 128 V C 0.065 176.089 176.094 -0.116 0.000 1.035 128 V CA 0.317 62.557 62.300 -0.100 0.000 1.172 128 V CB -1.083 30.653 31.823 -0.146 0.000 0.896 128 V HN 0.726 nan 8.190 nan 0.000 0.486 129 Y N 3.030 123.247 120.300 -0.137 0.000 2.549 129 Y HA 0.790 5.340 4.550 0.000 0.000 0.339 129 Y C -0.605 175.203 175.900 -0.153 0.000 1.053 129 Y CA -2.311 55.702 58.100 -0.145 0.000 1.105 129 Y CB 0.759 39.202 38.460 -0.029 0.000 1.258 129 Y HN 0.362 nan 8.280 nan 0.000 0.478 130 F N 2.552 122.608 119.950 0.178 0.000 2.495 130 F HA 0.121 4.648 4.527 0.000 0.000 0.365 130 F C 1.173 177.076 175.800 0.172 0.000 1.090 130 F CA 0.172 58.246 58.000 0.124 0.000 1.235 130 F CB 0.526 39.592 39.000 0.110 0.000 1.119 130 F HN 0.670 nan 8.300 nan 0.000 0.562 131 D N 2.248 122.815 120.400 0.279 0.000 2.123 131 D HA -0.035 4.605 4.640 0.000 0.000 0.200 131 D C 0.656 177.039 176.300 0.139 0.000 0.976 131 D CA 1.338 55.474 54.000 0.226 0.000 0.831 131 D CB 0.227 41.155 40.800 0.213 0.000 0.974 131 D HN 0.455 nan 8.370 nan 0.000 0.469 132 R N -0.098 120.424 120.500 0.038 0.000 2.686 132 R HA 0.553 4.893 4.340 0.000 0.000 0.283 132 R C -1.200 174.855 176.300 -0.409 0.000 0.978 132 R CA -0.607 55.262 56.100 -0.385 0.000 0.897 132 R CB 3.102 32.884 30.300 -0.862 0.000 1.192 132 R HN -0.229 nan 8.270 nan 0.000 0.457 133 V N 3.396 122.967 119.914 -0.571 0.000 2.444 133 V HA 0.511 4.631 4.120 0.000 0.000 0.294 133 V C -1.009 174.707 176.094 -0.630 0.000 1.022 133 V CA -0.728 61.307 62.300 -0.440 0.000 0.850 133 V CB 1.308 32.968 31.823 -0.272 0.000 0.992 133 V HN 0.538 nan 8.190 nan 0.000 0.426 134 F N 1.689 121.500 119.950 -0.231 0.000 2.482 134 F HA 0.637 5.164 4.527 0.000 0.000 0.331 134 F C 0.552 176.277 175.800 -0.124 0.000 1.115 134 F CA -0.488 57.399 58.000 -0.189 0.000 0.955 134 F CB 2.458 41.332 39.000 -0.210 0.000 1.136 134 F HN 0.363 nan 8.300 nan 0.000 0.452 135 T N 4.661 119.265 114.554 0.083 0.000 2.893 135 T HA 0.512 4.862 4.350 0.000 0.000 0.324 135 T C -0.139 174.589 174.700 0.047 0.000 1.082 135 T CA -0.363 61.757 62.100 0.034 0.000 0.983 135 T CB 0.228 69.094 68.868 -0.004 0.000 1.005 135 T HN 0.295 nan 8.240 nan 0.000 0.475 136 I N 3.923 124.501 120.570 0.013 0.000 2.337 136 I HA 0.337 4.507 4.170 0.000 0.000 0.291 136 I C 0.705 176.812 176.117 -0.016 0.000 1.046 136 I CA -0.241 61.045 61.300 -0.022 0.000 1.324 136 I CB 0.652 38.572 38.000 -0.134 0.000 1.409 136 I HN 0.631 nan 8.210 nan 0.000 0.494 137 S N 4.850 120.594 115.700 0.074 0.000 2.568 137 S HA 0.501 4.971 4.470 0.000 0.000 0.293 137 S C -0.536 174.219 174.600 0.258 0.000 1.089 137 S CA -1.055 57.214 58.200 0.115 0.000 0.945 137 S CB 1.905 65.151 63.200 0.077 0.000 1.077 137 S HN 0.521 nan 8.310 nan 0.000 0.485 138 E N 1.685 122.039 120.200 0.256 0.000 2.390 138 E HA 0.239 4.589 4.350 0.000 0.000 0.261 138 E C 0.241 176.906 176.600 0.109 0.000 1.076 138 E CA -0.146 56.409 56.400 0.257 0.000 0.905 138 E CB 0.524 30.336 29.700 0.185 0.000 0.984 138 E HN 0.807 nan 8.360 nan 0.000 0.427 139 T N -1.404 113.165 114.554 0.026 0.000 2.913 139 T HA 0.356 4.706 4.350 0.000 0.000 0.297 139 T C 0.303 175.004 174.700 0.002 0.000 1.029 139 T CA -0.939 61.160 62.100 -0.001 0.000 1.104 139 T CB 1.116 69.955 68.868 -0.049 0.000 0.964 139 T HN 0.500 nan 8.240 nan 0.000 0.532 140 A N 3.210 126.032 122.820 0.005 0.000 2.561 140 A HA 0.395 4.715 4.320 0.000 0.000 0.251 140 A C 0.520 178.101 177.584 -0.004 0.000 1.062 140 A CA -0.108 51.931 52.037 0.004 0.000 0.761 140 A CB -0.436 18.566 19.000 0.004 0.000 0.986 140 A HN 0.866 nan 8.150 nan 0.000 0.510 141 R N 2.053 122.553 120.500 -0.001 0.000 2.621 141 R HA 0.466 4.806 4.340 0.000 0.000 0.284 141 R C -1.051 175.249 176.300 -0.000 0.000 0.998 141 R CA -0.790 55.307 56.100 -0.005 0.000 0.895 141 R CB 1.817 32.113 30.300 -0.006 0.000 1.195 141 R HN 0.567 nan 8.270 nan 0.000 0.450 142 I N 4.272 124.841 120.570 -0.002 0.000 2.313 142 I HA 0.236 4.406 4.170 0.000 0.000 0.286 142 I C -1.422 174.695 176.117 -0.001 0.000 1.091 142 I CA -2.032 59.268 61.300 -0.001 0.000 1.216 142 I CB -0.019 37.980 38.000 -0.001 0.000 1.434 142 I HN 0.533 nan 8.210 nan 0.000 0.487 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.101 63.100 0.002 0.000 0.800 143 P CB 0.000 31.703 31.700 0.005 0.000 0.726