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_B 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 0.000 174.932 174.900 0.053 0.000 0.946 24 G CA 0.000 45.127 45.100 0.044 0.000 0.502 25 Y N 1.129 121.424 120.300 -0.010 0.000 2.497 25 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 25 Y C 0.009 175.902 175.900 -0.012 0.000 1.199 25 Y CA 0.477 58.568 58.100 -0.014 0.000 1.425 25 Y CB 0.741 39.191 38.460 -0.017 0.000 1.291 25 Y HN 0.335 nan 8.280 nan 0.000 0.562 26 Q N 7.839 127.064 119.800 -0.958 0.000 2.285 26 Q HA 0.351 4.691 4.340 -0.000 0.000 0.269 26 Q C -2.655 172.731 176.000 -1.024 0.000 1.030 26 Q CA -1.988 53.375 55.803 -0.733 0.000 0.788 26 Q CB 2.081 30.620 28.738 -0.333 0.000 1.266 26 Q HN 0.576 nan 8.270 nan 0.000 0.438 27 P HA 0.369 nan 4.420 nan 0.000 0.279 27 P C -2.415 174.791 177.300 -0.156 0.000 1.252 27 P CA -1.386 61.533 63.100 -0.300 0.000 0.811 27 P CB -0.229 31.476 31.700 0.008 0.000 1.035 28 P HA -0.111 nan 4.420 nan 0.000 0.272 28 P C 1.177 178.529 177.300 0.088 0.000 1.194 28 P CA 0.531 63.625 63.100 -0.010 0.000 0.777 28 P CB -0.042 31.658 31.700 0.000 0.000 0.814 29 S N 0.033 115.777 115.700 0.073 0.000 2.419 29 S HA -0.155 4.315 4.470 -0.000 0.000 0.233 29 S C 0.899 175.545 174.600 0.078 0.000 1.016 29 S CA 1.349 59.581 58.200 0.054 0.000 0.974 29 S CB -0.572 62.646 63.200 0.030 0.000 0.786 29 S HN 0.658 nan 8.310 nan 0.000 0.492 30 D N -0.732 119.749 120.400 0.134 0.000 2.463 30 D HA 0.139 4.779 4.640 -0.000 0.000 0.224 30 D C -0.608 175.675 176.300 -0.027 0.000 1.174 30 D CA -0.468 53.559 54.000 0.046 0.000 0.829 30 D CB -0.527 40.271 40.800 -0.004 0.000 0.993 30 D HN 0.419 nan 8.370 nan 0.000 0.497 31 Y N 0.594 120.895 120.300 0.001 0.000 2.377 31 Y HA 0.394 4.944 4.550 -0.000 0.000 0.339 31 Y C 0.498 176.403 175.900 0.009 0.000 1.011 31 Y CA -0.925 57.181 58.100 0.011 0.000 1.093 31 Y CB 2.228 40.703 38.460 0.024 0.000 1.201 31 Y HN -0.310 nan 8.280 nan 0.000 0.455 32 K N 2.781 123.253 120.400 0.121 0.000 2.259 32 K HA 0.262 4.582 4.320 -0.000 0.000 0.252 32 K C -0.835 175.815 176.600 0.083 0.000 0.936 32 K CA -0.833 55.498 56.287 0.073 0.000 0.810 32 K CB 1.588 34.101 32.500 0.023 0.000 1.143 32 K HN 0.738 nan 8.250 nan 0.000 0.427 33 Q N 2.152 121.989 119.800 0.061 0.000 2.361 33 Q HA 0.055 4.395 4.340 -0.000 0.000 0.276 33 Q C -1.053 174.954 176.000 0.013 0.000 1.022 33 Q CA -0.133 55.698 55.803 0.046 0.000 0.898 33 Q CB 0.599 29.354 28.738 0.029 0.000 1.246 33 Q HN 0.616 nan 8.270 nan 0.000 0.410 34 C N 5.411 124.718 119.300 0.012 0.000 2.349 34 C HA 0.347 4.807 4.460 -0.000 0.000 0.348 34 C C 0.009 174.969 174.990 -0.051 0.000 1.223 34 C CA -0.485 58.528 59.018 -0.008 0.000 1.746 34 C CB -0.891 26.858 27.740 0.015 0.000 2.360 34 C HN 0.674 nan 8.230 nan 0.000 0.533 35 K N 2.065 122.395 120.400 -0.117 0.000 2.221 35 K HA 0.461 4.781 4.320 -0.000 0.000 0.243 35 K C -0.157 176.302 176.600 -0.235 0.000 0.968 35 K CA -0.604 55.516 56.287 -0.278 0.000 0.846 35 K CB 0.735 32.950 32.500 -0.476 0.000 1.141 35 K HN 0.735 nan 8.250 nan 0.000 0.434 36 H N -0.103 118.979 119.070 0.019 0.000 2.819 36 H HA -0.160 4.396 4.556 -0.000 0.000 0.315 36 H C -0.701 174.640 175.328 0.021 0.000 1.242 36 H CA 0.104 56.163 56.048 0.019 0.000 1.157 36 H CB -2.126 27.646 29.762 0.016 0.000 1.451 36 H HN 0.457 nan 8.280 nan 0.000 0.430 37 L N 1.088 122.368 121.223 0.095 0.000 2.499 37 L HA 0.015 4.355 4.340 -0.000 0.000 0.273 37 L C 1.303 178.222 176.870 0.080 0.000 1.195 37 L CA 0.439 55.321 54.840 0.069 0.000 0.882 37 L CB 0.417 42.502 42.059 0.043 0.000 1.133 37 L HN -0.001 nan 8.230 nan 0.000 0.483 38 K N 1.888 122.333 120.400 0.075 0.000 2.180 38 K HA 0.140 4.460 4.320 -0.000 0.000 0.251 38 K C 0.150 176.805 176.600 0.092 0.000 1.014 38 K CA -0.311 56.022 56.287 0.076 0.000 0.913 38 K CB 0.761 33.302 32.500 0.069 0.000 1.008 38 K HN 0.513 nan 8.250 nan 0.000 0.490 39 S N 0.497 116.249 115.700 0.087 0.000 2.562 39 S HA 0.251 4.721 4.470 -0.000 0.000 0.281 39 S C -0.944 173.758 174.600 0.170 0.000 1.333 39 S CA -0.334 57.926 58.200 0.100 0.000 1.052 39 S CB -0.151 63.080 63.200 0.051 0.000 0.884 39 S HN 0.395 nan 8.310 nan 0.000 0.506 40 F N 6.215 126.169 119.950 0.006 0.000 2.573 40 F HA 0.490 5.017 4.527 -0.000 0.000 0.316 40 F C -2.362 173.437 175.800 -0.002 0.000 1.148 40 F CA -1.959 56.044 58.000 0.005 0.000 0.940 40 F CB 1.786 40.793 39.000 0.012 0.000 1.214 40 F HN 0.404 nan 8.300 nan 0.000 0.448 41 P HA 0.113 nan 4.420 nan 0.000 0.263 41 P C 0.787 177.935 177.300 -0.254 0.000 1.601 41 P CA 0.095 63.017 63.100 -0.296 0.000 1.161 41 P CB 0.822 32.345 31.700 -0.296 0.000 1.730 42 V N 2.726 122.631 119.914 -0.015 0.000 2.324 42 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 42 V C 2.667 178.767 176.094 0.009 0.000 1.060 42 V CA 2.698 65.049 62.300 0.085 0.000 1.042 42 V CB -1.352 30.536 31.823 0.108 0.000 0.650 42 V HN 0.528 nan 8.190 nan 0.000 0.450 43 S N 0.165 115.852 115.700 -0.022 0.000 2.387 43 S HA -0.289 4.181 4.470 -0.000 0.000 0.230 43 S C 1.740 176.314 174.600 -0.043 0.000 1.035 43 S CA 1.756 59.939 58.200 -0.029 0.000 1.014 43 S CB -0.613 62.569 63.200 -0.031 0.000 0.836 43 S HN 0.739 nan 8.310 nan 0.000 0.466 44 E N 1.145 121.299 120.200 -0.077 0.000 2.409 44 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 44 E C 1.778 178.346 176.600 -0.055 0.000 1.024 44 E CA 0.449 56.799 56.400 -0.083 0.000 0.861 44 E CB -0.430 29.187 29.700 -0.139 0.000 0.788 44 E HN 0.546 nan 8.360 nan 0.000 0.521 45 L N 0.802 122.007 121.223 -0.030 0.000 1.944 45 L HA -0.224 4.116 4.340 -0.000 0.000 0.218 45 L C 2.234 179.106 176.870 0.005 0.000 1.075 45 L CA 1.488 56.332 54.840 0.006 0.000 0.767 45 L CB -0.256 41.824 42.059 0.035 0.000 0.890 45 L HN -0.059 nan 8.230 nan 0.000 0.434 46 K N 0.487 120.885 120.400 -0.003 0.000 2.596 46 K HA 0.111 4.431 4.320 -0.000 0.000 0.211 46 K C 0.265 176.866 176.600 0.001 0.000 1.046 46 K CA -0.308 55.979 56.287 -0.000 0.000 1.202 46 K CB -0.080 32.416 32.500 -0.007 0.000 0.925 46 K HN 0.254 nan 8.250 nan 0.000 0.486 47 G N 1.056 109.855 108.800 -0.003 0.000 2.349 47 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.281 47 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.281 47 G C 0.375 175.278 174.900 0.005 0.000 1.182 47 G CA -0.582 44.515 45.100 -0.005 0.000 0.899 47 G HN 0.262 nan 8.290 nan 0.000 0.455 48 D N 2.813 123.218 120.400 0.008 0.000 2.303 48 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 48 D C 1.465 177.779 176.300 0.023 0.000 1.011 48 D CA 1.390 55.400 54.000 0.016 0.000 0.860 48 D CB 0.066 40.874 40.800 0.013 0.000 0.961 48 D HN 0.431 nan 8.370 nan 0.000 0.453 49 N N 1.072 119.780 118.700 0.014 0.000 2.575 49 N HA -0.031 4.709 4.740 -0.000 0.000 0.192 49 N C 0.066 175.584 175.510 0.014 0.000 1.200 49 N CA 0.618 53.677 53.050 0.016 0.000 0.897 49 N CB 0.365 38.855 38.487 0.005 0.000 0.990 49 N HN 0.226 nan 8.380 nan 0.000 0.449 50 K N 1.108 121.518 120.400 0.016 0.000 2.207 50 K HA 0.374 4.694 4.320 -0.000 0.000 0.255 50 K C -0.019 176.619 176.600 0.063 0.000 0.941 50 K CA -0.271 56.022 56.287 0.011 0.000 0.825 50 K CB 2.175 34.663 32.500 -0.019 0.000 1.119 50 K HN 0.068 nan 8.250 nan 0.000 0.430 51 E N 1.470 121.722 120.200 0.087 0.000 2.277 51 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 51 E C -1.060 175.680 176.600 0.234 0.000 0.901 51 E CA -1.181 55.352 56.400 0.222 0.000 0.782 51 E CB 2.300 32.262 29.700 0.436 0.000 1.228 51 E HN 0.124 nan 8.360 nan 0.000 0.424 52 L N 2.479 123.923 121.223 0.368 0.000 2.305 52 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 52 L C -1.770 175.567 176.870 0.778 0.000 1.013 52 L CA -0.265 54.830 54.840 0.425 0.000 0.819 52 L CB 0.417 42.626 42.059 0.250 0.000 1.227 52 L HN 0.437 nan 8.230 nan 0.000 0.417 53 W N 5.218 126.749 121.300 0.384 0.000 2.706 53 W HA 0.656 5.316 4.660 -0.000 0.000 0.346 53 W C -0.563 176.081 176.519 0.208 0.000 1.071 53 W CA -0.891 56.656 57.345 0.336 0.000 1.206 53 W CB 1.467 31.078 29.460 0.251 0.000 1.413 53 W HN 0.351 nan 8.180 nan 0.000 0.542 57 V N 0.498 120.411 119.914 -0.001 0.000 3.040 57 V HA 0.766 4.886 4.120 -0.000 0.000 0.312 57 V C -2.664 173.422 176.094 -0.013 0.000 1.115 57 V CA -2.137 60.146 62.300 -0.027 0.000 0.998 57 V CB 1.192 32.975 31.823 -0.065 0.000 1.042 57 V HN 0.615 nan 8.190 nan 0.000 0.433 58 P HA 0.389 nan 4.420 nan 0.000 0.271 58 P C 0.704 178.013 177.300 0.015 0.000 1.216 58 P CA 0.233 63.354 63.100 0.035 0.000 0.776 58 P CB 1.135 32.901 31.700 0.110 0.000 0.881 59 A N 3.148 125.984 122.820 0.025 0.000 2.067 59 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 59 A C 1.630 179.227 177.584 0.021 0.000 1.158 59 A CA 1.578 53.626 52.037 0.018 0.000 0.661 59 A CB -1.131 17.881 19.000 0.020 0.000 0.801 59 A HN 0.711 nan 8.150 nan 0.000 0.452 60 N N 0.048 118.771 118.700 0.038 0.000 2.515 60 N HA 0.030 4.770 4.740 -0.000 0.000 0.185 60 N C 0.229 175.763 175.510 0.040 0.000 1.109 60 N CA 0.305 53.382 53.050 0.046 0.000 0.903 60 N CB -0.614 37.914 38.487 0.068 0.000 0.969 60 N HN 0.495 nan 8.380 nan 0.000 0.450 61 I N 0.814 121.390 120.570 0.010 0.000 2.371 61 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 61 I C -0.156 175.947 176.117 -0.024 0.000 1.028 61 I CA -0.578 60.707 61.300 -0.026 0.000 1.345 61 I CB 0.723 38.643 38.000 -0.133 0.000 1.407 61 I HN -0.071 nan 8.210 nan 0.000 0.501 62 D N 7.341 127.733 120.400 -0.013 0.000 2.468 62 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 62 D C 1.143 177.430 176.300 -0.022 0.000 1.155 62 D CA -0.284 53.709 54.000 -0.011 0.000 0.924 62 D CB 0.693 41.493 40.800 -0.000 0.000 1.029 62 D HN 0.278 nan 8.370 nan 0.000 0.515 63 I N 2.096 122.649 120.570 -0.029 0.000 2.335 63 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 63 I C 2.265 178.368 176.117 -0.023 0.000 1.129 63 I CA 0.908 62.188 61.300 -0.033 0.000 1.402 63 I CB -1.355 36.626 38.000 -0.032 0.000 1.069 63 I HN 0.394 nan 8.210 nan 0.000 0.424 64 S N 0.554 116.245 115.700 -0.014 0.000 2.419 64 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 64 S C 1.708 176.302 174.600 -0.011 0.000 1.016 64 S CA 0.786 58.980 58.200 -0.011 0.000 0.974 64 S CB -0.301 62.896 63.200 -0.005 0.000 0.786 64 S HN 0.440 nan 8.310 nan 0.000 0.492 65 Q N 0.672 120.466 119.800 -0.011 0.000 2.389 65 Q HA 0.358 4.698 4.340 -0.000 0.000 0.204 65 Q C 0.450 176.444 176.000 -0.011 0.000 0.944 65 Q CA 0.173 55.972 55.803 -0.008 0.000 0.908 65 Q CB -0.279 28.458 28.738 -0.002 0.000 1.002 65 Q HN 0.588 nan 8.270 nan 0.000 0.493 66 L N 0.860 122.072 121.223 -0.018 0.000 2.371 66 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 66 L C 1.269 178.125 176.870 -0.023 0.000 1.124 66 L CA 0.025 54.851 54.840 -0.023 0.000 0.816 66 L CB 0.691 42.729 42.059 -0.036 0.000 1.129 66 L HN -0.102 nan 8.230 nan 0.000 0.448 67 K N 0.508 120.896 120.400 -0.021 0.000 2.335 67 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 67 K C 0.106 176.689 176.600 -0.028 0.000 1.058 67 K CA 0.177 56.450 56.287 -0.022 0.000 0.988 67 K CB 0.679 33.170 32.500 -0.016 0.000 0.880 67 K HN 0.700 nan 8.250 nan 0.000 0.513 68 S N -0.198 115.485 115.700 -0.029 0.000 2.556 68 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 68 S C -1.091 173.487 174.600 -0.037 0.000 1.135 68 S CA -1.041 57.140 58.200 -0.033 0.000 0.858 68 S CB 1.294 64.481 63.200 -0.022 0.000 1.114 68 S HN 0.020 nan 8.310 nan 0.000 0.468 69 L N 2.223 123.419 121.223 -0.045 0.000 2.295 69 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 69 L C -2.211 174.637 176.870 -0.037 0.000 1.018 69 L CA -1.934 52.875 54.840 -0.052 0.000 0.841 69 L CB 1.591 43.610 42.059 -0.066 0.000 1.218 69 L HN 0.589 nan 8.230 nan 0.000 0.424 70 P HA 0.131 nan 4.420 nan 0.000 0.246 70 P C -0.210 177.085 177.300 -0.007 0.000 1.686 70 P CA -0.062 63.035 63.100 -0.006 0.000 0.867 70 P CB -0.254 31.451 31.700 0.008 0.000 1.733 71 L N 0.449 121.648 121.223 -0.039 0.000 2.455 71 L HA 0.128 4.468 4.340 -0.000 0.000 0.272 71 L C 0.826 177.697 176.870 0.002 0.000 1.174 71 L CA -0.043 54.750 54.840 -0.078 0.000 0.869 71 L CB 0.149 42.034 42.059 -0.290 0.000 1.130 71 L HN -0.001 nan 8.230 nan 0.000 0.474 72 D N 1.410 121.839 120.400 0.048 0.000 2.359 72 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 72 D C 1.184 177.565 176.300 0.135 0.000 1.118 72 D CA -0.395 53.654 54.000 0.082 0.000 0.844 72 D CB 1.333 42.175 40.800 0.070 0.000 1.059 72 D HN 0.604 nan 8.370 nan 0.000 0.493 73 T N 0.087 114.732 114.554 0.152 0.000 3.098 73 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 73 T C 0.796 175.568 174.700 0.120 0.000 1.145 73 T CA 0.640 62.856 62.100 0.193 0.000 1.092 73 T CB 0.128 69.141 68.868 0.242 0.000 0.908 73 T HN 0.326 nan 8.240 nan 0.000 0.526 74 D N 1.245 121.701 120.400 0.093 0.000 2.338 74 D HA 0.293 4.933 4.640 -0.000 0.000 0.208 74 D C 1.024 177.349 176.300 0.042 0.000 0.997 74 D CA 0.220 54.254 54.000 0.057 0.000 0.880 74 D CB 0.285 41.116 40.800 0.052 0.000 0.980 74 D HN 0.580 nan 8.370 nan 0.000 0.509 75 A N 0.500 123.356 122.820 0.060 0.000 2.302 75 A HA 0.393 4.713 4.320 -0.000 0.000 0.285 75 A C 1.118 178.719 177.584 0.028 0.000 1.105 75 A CA -0.172 51.892 52.037 0.046 0.000 0.816 75 A CB 1.110 20.147 19.000 0.062 0.000 1.067 75 A HN -0.068 nan 8.150 nan 0.000 0.489 76 T N 0.178 114.732 114.554 -0.001 0.000 3.033 76 T HA 0.207 4.557 4.350 -0.000 0.000 0.248 76 T C 0.304 174.996 174.700 -0.014 0.000 1.040 76 T CA 0.833 62.910 62.100 -0.039 0.000 1.133 76 T CB 0.087 68.928 68.868 -0.045 0.000 0.895 76 T HN 0.358 nan 8.240 nan 0.000 0.465 77 V N 1.742 121.664 119.914 0.013 0.000 2.789 77 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 77 V C -1.101 175.019 176.094 0.044 0.000 1.073 77 V CA -0.591 61.725 62.300 0.028 0.000 0.921 77 V CB 2.237 34.068 31.823 0.014 0.000 1.009 77 V HN 0.539 nan 8.190 nan 0.000 0.426 78 S N 1.218 116.953 115.700 0.058 0.000 2.615 78 S HA 0.580 5.050 4.470 -0.000 0.000 0.268 78 S C -0.767 173.874 174.600 0.068 0.000 1.146 78 S CA -0.643 57.593 58.200 0.060 0.000 0.818 78 S CB 1.960 65.202 63.200 0.069 0.000 1.111 78 S HN 0.933 nan 8.310 nan 0.000 0.465 79 T N -1.226 113.366 114.554 0.064 0.000 2.977 79 T HA 0.620 4.970 4.350 -0.000 0.000 0.346 79 T C -0.093 174.658 174.700 0.085 0.000 1.140 79 T CA -0.605 61.540 62.100 0.075 0.000 1.040 79 T CB 0.747 69.646 68.868 0.051 0.000 1.046 79 T HN 0.774 nan 8.240 nan 0.000 0.494 80 V N 1.871 121.854 119.914 0.115 0.000 3.319 80 V HA 0.395 4.515 4.120 -0.000 0.000 0.303 80 V C 0.220 176.413 176.094 0.165 0.000 1.094 80 V CA -0.253 62.114 62.300 0.112 0.000 1.106 80 V CB 1.304 33.179 31.823 0.087 0.000 1.099 80 V HN 0.989 nan 8.190 nan 0.000 0.476 81 E N 4.057 124.341 120.200 0.139 0.000 2.460 81 E HA 0.316 4.666 4.350 -0.000 0.000 0.249 81 E C -1.815 174.870 176.600 0.142 0.000 0.962 81 E CA -0.459 56.037 56.400 0.160 0.000 0.787 81 E CB 1.141 30.895 29.700 0.090 0.000 1.341 81 E HN 0.598 nan 8.360 nan 0.000 0.407 82 L N 3.707 125.057 121.223 0.211 0.000 2.265 82 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 82 L C 1.109 178.067 176.870 0.147 0.000 1.033 82 L CA 0.015 54.919 54.840 0.106 0.000 0.814 82 L CB 1.342 43.376 42.059 -0.042 0.000 1.203 82 L HN 0.827 nan 8.230 nan 0.000 0.423 83 G N 2.323 111.174 108.800 0.084 0.000 2.561 83 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.289 83 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.289 83 G C 0.777 175.724 174.900 0.078 0.000 1.169 83 G CA 0.483 45.627 45.100 0.074 0.000 0.980 83 G HN 0.626 nan 8.290 nan 0.000 0.550 84 S N 0.334 116.079 115.700 0.075 0.000 2.528 84 S HA 0.240 4.710 4.470 -0.000 0.000 0.219 84 S C 1.082 175.705 174.600 0.038 0.000 0.985 84 S CA 1.488 59.717 58.200 0.048 0.000 0.914 84 S CB -0.227 62.992 63.200 0.032 0.000 0.776 84 S HN 0.542 nan 8.310 nan 0.000 0.526 85 K N 1.616 122.063 120.400 0.077 0.000 2.123 85 K HA 0.377 4.697 4.320 -0.000 0.000 0.248 85 K C -0.629 175.946 176.600 -0.042 0.000 0.969 85 K CA -0.658 55.604 56.287 -0.042 0.000 0.882 85 K CB 0.773 33.173 32.500 -0.167 0.000 1.080 85 K HN 0.207 nan 8.250 nan 0.000 0.441 86 N N 1.411 119.947 118.700 -0.273 0.000 2.405 86 N HA 0.429 5.169 4.740 -0.000 0.000 0.299 86 N C -1.184 174.005 175.510 -0.534 0.000 1.075 86 N CA -0.225 52.709 53.050 -0.193 0.000 0.884 86 N CB 0.974 39.387 38.487 -0.124 0.000 1.194 86 N HN 0.245 nan 8.380 nan 0.000 0.491 87 F N 0.140 120.097 119.950 0.012 0.000 2.626 87 F HA 0.344 4.871 4.527 -0.000 0.000 0.311 87 F C -0.019 175.792 175.800 0.018 0.000 1.088 87 F CA -0.953 57.056 58.000 0.015 0.000 0.949 87 F CB 1.554 40.564 39.000 0.016 0.000 1.322 87 F HN 0.271 nan 8.300 nan 0.000 0.461 88 N N 0.036 118.856 118.700 0.201 0.000 2.473 88 N HA 0.702 5.442 4.740 -0.000 0.000 0.291 88 N C -1.635 173.959 175.510 0.140 0.000 1.083 88 N CA -0.577 52.550 53.050 0.128 0.000 0.951 88 N CB 1.934 40.470 38.487 0.082 0.000 1.164 88 N HN 0.209 nan 8.380 nan 0.000 0.480 89 V N 2.223 122.206 119.914 0.115 0.000 2.540 89 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 89 V C -0.950 175.212 176.094 0.112 0.000 1.035 89 V CA -0.780 61.598 62.300 0.130 0.000 0.873 89 V CB 1.472 33.381 31.823 0.142 0.000 0.992 89 V HN 0.436 nan 8.190 nan 0.000 0.428 90 L N 4.035 125.319 121.223 0.101 0.000 2.343 90 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 90 L C -0.061 176.765 176.870 -0.073 0.000 0.996 90 L CA 0.030 54.882 54.840 0.020 0.000 0.831 90 L CB 1.698 43.755 42.059 -0.004 0.000 1.232 90 L HN 0.776 nan 8.230 nan 0.000 0.413 91 Q N 3.779 123.466 119.800 -0.188 0.000 2.513 91 Q HA 0.102 4.441 4.340 -0.000 0.000 0.227 91 Q C 0.424 176.193 176.000 -0.385 0.000 1.257 91 Q CA -0.033 55.430 55.803 -0.566 0.000 0.915 91 Q CB 0.293 28.680 28.738 -0.585 0.000 1.507 91 Q HN 0.758 nan 8.270 nan 0.000 0.543 92 N N 0.682 119.176 118.700 -0.343 0.000 2.192 92 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 92 N C 1.287 176.673 175.510 -0.206 0.000 1.013 92 N CA 1.944 54.865 53.050 -0.215 0.000 0.863 92 N CB 0.154 38.535 38.487 -0.178 0.000 0.990 92 N HN 0.598 nan 8.380 nan 0.000 0.430 93 T N -3.167 111.222 114.554 -0.275 0.000 3.118 93 T HA 0.130 4.480 4.350 -0.000 0.000 0.260 93 T C 1.538 176.131 174.700 -0.177 0.000 1.139 93 T CA 0.290 62.267 62.100 -0.206 0.000 1.085 93 T CB 0.056 68.795 68.868 -0.215 0.000 0.934 93 T HN -0.098 nan 8.240 nan 0.000 0.518 94 S N 1.764 117.347 115.700 -0.195 0.000 2.577 94 S HA 0.180 4.650 4.470 -0.000 0.000 0.219 94 S C 0.903 175.442 174.600 -0.102 0.000 0.962 94 S CA -0.186 57.929 58.200 -0.140 0.000 0.921 94 S CB -0.012 63.099 63.200 -0.148 0.000 0.789 94 S HN 0.874 nan 8.310 nan 0.000 0.497 95 T N -1.202 113.292 114.554 -0.101 0.000 2.950 95 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 95 T C 0.781 175.443 174.700 -0.064 0.000 1.035 95 T CA -0.765 61.291 62.100 -0.073 0.000 1.028 95 T CB 1.187 70.013 68.868 -0.070 0.000 1.109 95 T HN -0.204 nan 8.240 nan 0.000 0.514 96 Q N 0.287 120.057 119.800 -0.050 0.000 2.224 96 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 96 Q C 1.862 177.835 176.000 -0.045 0.000 0.970 96 Q CA 1.605 57.381 55.803 -0.044 0.000 0.865 96 Q CB -0.136 28.581 28.738 -0.035 0.000 0.922 96 Q HN 0.808 nan 8.270 nan 0.000 0.445 97 E N -0.629 119.544 120.200 -0.046 0.000 2.072 97 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 97 E C 1.640 178.210 176.600 -0.051 0.000 0.985 97 E CA 1.280 57.654 56.400 -0.043 0.000 0.801 97 E CB -0.225 29.451 29.700 -0.040 0.000 0.750 97 E HN 0.369 nan 8.360 nan 0.000 0.452 98 G N -0.371 108.390 108.800 -0.064 0.000 3.284 98 G HA2 0.001 3.960 3.960 -0.000 0.000 0.236 98 G HA3 0.001 3.960 3.960 -0.000 0.000 0.236 98 G C 1.103 175.957 174.900 -0.076 0.000 1.158 98 G CA -0.098 44.957 45.100 -0.074 0.000 0.774 98 G HN 0.076 nan 8.290 nan 0.000 0.545 99 S N 0.223 115.881 115.700 -0.069 0.000 2.370 99 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 99 S C 0.799 175.355 174.600 -0.074 0.000 1.033 99 S CA 0.751 58.911 58.200 -0.068 0.000 1.011 99 S CB 0.056 63.222 63.200 -0.058 0.000 0.852 99 S HN 0.427 nan 8.310 nan 0.000 0.457 100 D N 0.995 121.350 120.400 -0.074 0.000 2.381 100 D HA 0.261 4.901 4.640 -0.000 0.000 0.235 100 D C -0.711 175.539 176.300 -0.083 0.000 1.068 100 D CA -0.266 53.677 54.000 -0.096 0.000 0.832 100 D CB 0.449 41.197 40.800 -0.086 0.000 1.101 100 D HN -0.010 nan 8.370 nan 0.000 0.515 101 N N 1.940 120.581 118.700 -0.099 0.000 2.351 101 N HA -0.020 4.720 4.740 -0.000 0.000 0.254 101 N C 1.077 176.564 175.510 -0.039 0.000 1.241 101 N CA 0.086 53.122 53.050 -0.023 0.000 0.883 101 N CB 1.008 39.537 38.487 0.069 0.000 1.202 101 N HN 0.447 nan 8.380 nan 0.000 0.512 102 T N -1.569 112.862 114.554 -0.206 0.000 3.163 102 T HA -0.075 4.275 4.350 -0.000 0.000 0.260 102 T C 1.365 176.086 174.700 0.035 0.000 1.156 102 T CA 0.516 62.458 62.100 -0.264 0.000 1.072 102 T CB -0.190 68.428 68.868 -0.416 0.000 0.937 102 T HN 0.200 nan 8.240 nan 0.000 0.528 103 N N 1.383 120.107 118.700 0.039 0.000 2.446 103 N HA 0.020 4.760 4.740 -0.000 0.000 0.179 103 N C 0.387 175.962 175.510 0.109 0.000 1.054 103 N CA 0.064 53.152 53.050 0.063 0.000 0.905 103 N CB -0.183 38.323 38.487 0.032 0.000 0.973 103 N HN 0.430 nan 8.380 nan 0.000 0.448 104 L N 2.239 123.565 121.223 0.172 0.000 2.255 104 L HA 0.296 4.636 4.340 -0.000 0.000 0.289 104 L C -0.006 177.019 176.870 0.259 0.000 1.046 104 L CA -0.623 54.365 54.840 0.247 0.000 0.816 104 L CB 1.196 43.480 42.059 0.375 0.000 1.197 104 L HN 0.087 nan 8.230 nan 0.000 0.427 105 S N 3.500 119.296 115.700 0.160 0.000 2.482 105 S HA 0.611 5.081 4.470 -0.000 0.000 0.303 105 S C -0.762 173.856 174.600 0.030 0.000 1.091 105 S CA -0.875 57.359 58.200 0.057 0.000 1.057 105 S CB 2.314 65.527 63.200 0.021 0.000 1.031 105 S HN 0.429 nan 8.310 nan 0.000 0.485 106 L N 3.742 124.921 121.223 -0.073 0.000 2.260 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.289 106 L C -1.033 175.783 176.870 -0.091 0.000 1.057 106 L CA -0.472 54.316 54.840 -0.085 0.000 0.811 106 L CB 0.219 42.159 42.059 -0.199 0.000 1.184 106 L HN 0.738 nan 8.230 nan 0.000 0.429 107 L N 6.980 128.160 121.223 -0.072 0.000 2.282 107 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 107 L C -0.065 176.753 176.870 -0.088 0.000 1.033 107 L CA -0.618 54.182 54.840 -0.067 0.000 0.807 107 L CB 1.111 43.144 42.059 -0.045 0.000 1.209 107 L HN 0.617 nan 8.230 nan 0.000 0.423 108 I N 0.384 120.913 120.570 -0.068 0.000 2.957 108 I HA 0.728 4.898 4.170 -0.000 0.000 0.310 108 I C -2.574 173.534 176.117 -0.015 0.000 1.063 108 I CA -2.805 58.464 61.300 -0.051 0.000 1.033 108 I CB 1.650 39.639 38.000 -0.018 0.000 1.230 108 I HN 0.254 nan 8.210 nan 0.000 0.447 109 P HA 0.117 nan 4.420 nan 0.000 0.271 109 P C -0.820 176.489 177.300 0.015 0.000 1.233 109 P CA -0.287 62.822 63.100 0.015 0.000 0.789 109 P CB 0.703 32.423 31.700 0.033 0.000 0.951 110 S N -0.458 115.249 115.700 0.011 0.000 2.503 110 S HA 0.243 4.713 4.470 -0.000 0.000 0.301 110 S C 0.632 175.240 174.600 0.013 0.000 1.087 110 S CA -0.593 57.613 58.200 0.009 0.000 1.042 110 S CB 0.581 63.782 63.200 0.001 0.000 1.043 110 S HN 0.493 nan 8.310 nan 0.000 0.489 111 E N 3.186 123.393 120.200 0.013 0.000 2.479 111 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 111 E C 0.780 177.386 176.600 0.010 0.000 1.049 111 E CA -0.034 56.374 56.400 0.014 0.000 0.870 111 E CB 0.213 29.921 29.700 0.013 0.000 0.944 111 E HN 0.300 nan 8.360 nan 0.000 0.492 112 K N 0.745 121.149 120.400 0.007 0.000 2.273 112 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 112 K C 0.446 177.049 176.600 0.005 0.000 1.072 112 K CA 0.446 56.736 56.287 0.005 0.000 0.953 112 K CB 0.397 32.898 32.500 0.002 0.000 1.043 112 K HN -0.063 nan 8.250 nan 0.000 0.477 113 K N 2.815 123.217 120.400 0.004 0.000 2.265 113 K HA 0.217 4.537 4.320 -0.000 0.000 0.267 113 K C -0.323 176.280 176.600 0.005 0.000 0.994 113 K CA -0.345 55.944 56.287 0.003 0.000 0.860 113 K CB 1.616 34.116 32.500 -0.001 0.000 1.099 113 K HN -0.013 nan 8.250 nan 0.000 0.448 114 K N 2.899 123.303 120.400 0.007 0.000 2.484 114 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 114 K C 0.208 176.807 176.600 -0.002 0.000 1.013 114 K CA 0.214 56.506 56.287 0.008 0.000 1.029 114 K CB 0.332 32.838 32.500 0.010 0.000 0.902 114 K HN 0.525 nan 8.250 nan 0.000 0.481 115 E N -0.597 119.600 120.200 -0.005 0.000 2.883 115 E HA -0.153 4.197 4.350 -0.000 0.000 0.271 115 E C -0.627 175.966 176.600 -0.012 0.000 1.049 115 E CA 1.107 57.496 56.400 -0.018 0.000 0.817 115 E CB -2.016 27.655 29.700 -0.049 0.000 1.407 115 E HN 0.678 nan 8.360 nan 0.000 0.434 116 T N 0.308 114.858 114.554 -0.007 0.000 2.902 116 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 116 T C 0.639 175.332 174.700 -0.011 0.000 1.009 116 T CA -0.557 61.537 62.100 -0.010 0.000 1.051 116 T CB 1.268 70.131 68.868 -0.009 0.000 0.999 116 T HN -0.007 nan 8.240 nan 0.000 0.474 117 L N 2.323 123.535 121.223 -0.019 0.000 2.342 117 L HA 0.658 4.998 4.340 -0.000 0.000 0.271 117 L C 0.148 177.002 176.870 -0.027 0.000 1.008 117 L CA -0.757 54.069 54.840 -0.022 0.000 0.818 117 L CB 1.574 43.617 42.059 -0.027 0.000 1.296 117 L HN 0.372 nan 8.230 nan 0.000 0.427 118 K N 0.618 121.002 120.400 -0.027 0.000 2.482 118 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 118 K C -1.410 175.167 176.600 -0.038 0.000 0.969 118 K CA -0.997 55.272 56.287 -0.030 0.000 0.842 118 K CB 2.761 35.247 32.500 -0.023 0.000 1.359 118 K HN 0.171 nan 8.250 nan 0.000 0.441 119 V N 2.028 121.916 119.914 -0.043 0.000 2.572 119 V HA 0.075 4.195 4.120 -0.000 0.000 0.291 119 V C 0.355 176.410 176.094 -0.064 0.000 1.039 119 V CA -0.356 61.910 62.300 -0.057 0.000 1.055 119 V CB 0.851 32.640 31.823 -0.058 0.000 0.969 119 V HN 0.864 nan 8.190 nan 0.000 0.482 120 A N 4.976 127.748 122.820 -0.080 0.000 2.492 120 A HA 0.527 4.847 4.320 -0.000 0.000 0.254 120 A C 0.659 178.181 177.584 -0.103 0.000 1.091 120 A CA 0.159 52.151 52.037 -0.076 0.000 0.768 120 A CB -0.197 18.756 19.000 -0.080 0.000 1.028 120 A HN 1.022 nan 8.150 nan 0.000 0.498 121 T N 0.443 114.950 114.554 -0.078 0.000 2.924 121 T HA 0.690 5.040 4.350 -0.000 0.000 0.291 121 T C 0.215 174.873 174.700 -0.070 0.000 1.045 121 T CA -0.589 61.457 62.100 -0.089 0.000 1.015 121 T CB 1.365 70.191 68.868 -0.070 0.000 1.103 121 T HN 0.491 nan 8.240 nan 0.000 0.496 122 S N 0.436 116.089 115.700 -0.078 0.000 2.661 122 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 122 S C 1.653 176.231 174.600 -0.037 0.000 1.225 122 S CA -0.958 57.209 58.200 -0.055 0.000 0.986 122 S CB 0.665 63.829 63.200 -0.060 0.000 1.008 122 S HN 0.919 nan 8.310 nan 0.000 0.565 123 K N 0.665 121.050 120.400 -0.026 0.000 2.209 123 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 123 K C -0.006 176.583 176.600 -0.018 0.000 1.048 123 K CA 1.463 57.739 56.287 -0.018 0.000 0.940 123 K CB -0.210 32.283 32.500 -0.013 0.000 0.729 123 K HN 0.378 nan 8.250 nan 0.000 0.451 124 D N 0.946 121.334 120.400 -0.020 0.000 2.325 124 D HA 0.018 4.658 4.640 -0.000 0.000 0.225 124 D C -0.332 175.954 176.300 -0.022 0.000 1.096 124 D CA 0.007 53.997 54.000 -0.017 0.000 0.844 124 D CB 0.070 40.864 40.800 -0.012 0.000 0.925 124 D HN 0.163 nan 8.370 nan 0.000 0.513 125 N N 0.880 119.562 118.700 -0.031 0.000 2.741 125 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 125 N C -0.482 174.999 175.510 -0.049 0.000 1.112 125 N CA 0.719 53.747 53.050 -0.037 0.000 0.750 125 N CB -1.166 37.306 38.487 -0.025 0.000 1.119 125 N HN 0.399 nan 8.380 nan 0.000 0.561 126 K N 0.380 120.743 120.400 -0.062 0.000 2.174 126 K HA 0.365 4.685 4.320 -0.000 0.000 0.275 126 K C 0.212 176.708 176.600 -0.174 0.000 1.015 126 K CA -0.378 55.857 56.287 -0.086 0.000 0.933 126 K CB 0.787 33.250 32.500 -0.062 0.000 1.025 126 K HN 0.045 nan 8.250 nan 0.000 0.463 127 S N 1.331 116.872 115.700 -0.265 0.000 2.549 127 S HA 0.054 4.524 4.470 -0.000 0.000 0.283 127 S C 0.253 174.405 174.600 -0.746 0.000 1.320 127 S CA -0.877 57.057 58.200 -0.443 0.000 1.058 127 S CB 0.629 63.570 63.200 -0.432 0.000 0.882 127 S HN 0.276 nan 8.310 nan 0.000 0.498 128 V N 4.299 123.892 119.914 -0.535 0.000 2.508 128 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 128 V C -0.687 175.071 176.094 -0.561 0.000 1.041 128 V CA -0.090 61.938 62.300 -0.454 0.000 1.016 128 V CB -0.671 30.998 31.823 -0.256 0.000 0.984 128 V HN 0.692 nan 8.190 nan 0.000 0.478 129 Y N 3.505 123.705 120.300 -0.166 0.000 2.487 129 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 129 Y C 0.053 175.820 175.900 -0.220 0.000 1.076 129 Y CA -1.768 56.221 58.100 -0.185 0.000 1.115 129 Y CB 0.965 39.398 38.460 -0.045 0.000 1.235 129 Y HN 0.475 nan 8.280 nan 0.000 0.468 130 F N 2.105 122.198 119.950 0.238 0.000 2.529 130 F HA 0.042 4.569 4.527 -0.000 0.000 0.365 130 F C 1.326 177.212 175.800 0.143 0.000 1.102 130 F CA 0.234 58.340 58.000 0.177 0.000 1.271 130 F CB 0.506 39.586 39.000 0.133 0.000 1.120 130 F HN 0.576 nan 8.300 nan 0.000 0.579 131 D N 2.024 122.627 120.400 0.339 0.000 2.201 131 D HA 0.031 4.671 4.640 -0.000 0.000 0.209 131 D C 0.555 176.894 176.300 0.064 0.000 0.961 131 D CA 1.057 55.180 54.000 0.205 0.000 0.861 131 D CB 0.323 41.276 40.800 0.256 0.000 0.997 131 D HN 0.470 nan 8.370 nan 0.000 0.486 132 R N -0.155 120.338 120.500 -0.013 0.000 2.808 132 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 132 R C -1.201 174.959 176.300 -0.233 0.000 0.995 132 R CA -0.742 55.163 56.100 -0.326 0.000 0.917 132 R CB 2.979 32.819 30.300 -0.767 0.000 1.217 132 R HN -0.242 nan 8.270 nan 0.000 0.471 133 V N 2.103 121.782 119.914 -0.391 0.000 2.623 133 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 133 V C -1.223 174.611 176.094 -0.434 0.000 1.054 133 V CA -0.780 61.362 62.300 -0.263 0.000 0.882 133 V CB 1.585 33.287 31.823 -0.202 0.000 1.002 133 V HN 0.552 nan 8.190 nan 0.000 0.424 134 F N 1.116 120.981 119.950 -0.141 0.000 2.540 134 F HA 0.645 5.172 4.527 -0.000 0.000 0.317 134 F C 0.525 176.287 175.800 -0.063 0.000 1.104 134 F CA -0.535 57.402 58.000 -0.106 0.000 0.913 134 F CB 2.529 41.474 39.000 -0.091 0.000 1.170 134 F HN 0.330 nan 8.300 nan 0.000 0.450 135 T N 4.620 119.240 114.554 0.110 0.000 2.771 135 T HA 0.565 4.915 4.350 -0.000 0.000 0.281 135 T C -0.226 174.532 174.700 0.098 0.000 0.982 135 T CA -0.380 61.765 62.100 0.075 0.000 0.978 135 T CB 0.608 69.496 68.868 0.033 0.000 0.930 135 T HN 0.296 nan 8.240 nan 0.000 0.447 136 I N 3.811 124.424 120.570 0.073 0.000 2.321 136 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 136 I C 0.375 176.552 176.117 0.099 0.000 0.998 136 I CA -0.418 60.919 61.300 0.061 0.000 1.227 136 I CB 1.141 39.111 38.000 -0.049 0.000 1.368 136 I HN 0.634 nan 8.210 nan 0.000 0.466 137 S N 4.337 120.144 115.700 0.178 0.000 2.548 137 S HA 0.514 4.984 4.470 -0.000 0.000 0.286 137 S C -0.645 174.135 174.600 0.301 0.000 1.098 137 S CA -1.131 57.190 58.200 0.202 0.000 0.930 137 S CB 1.836 65.102 63.200 0.110 0.000 1.070 137 S HN 0.494 nan 8.310 nan 0.000 0.480 138 E N 1.754 122.097 120.200 0.238 0.000 2.404 138 E HA 0.238 4.588 4.350 -0.000 0.000 0.261 138 E C 0.321 176.894 176.600 -0.045 0.000 1.074 138 E CA -0.142 56.270 56.400 0.020 0.000 0.917 138 E CB 0.462 30.149 29.700 -0.020 0.000 0.965 138 E HN 0.789 nan 8.360 nan 0.000 0.433 139 T N -1.497 112.966 114.554 -0.152 0.000 2.899 139 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 139 T C 0.324 174.982 174.700 -0.069 0.000 1.033 139 T CA -0.911 61.135 62.100 -0.091 0.000 1.084 139 T CB 1.103 69.903 68.868 -0.113 0.000 0.979 139 T HN 0.509 nan 8.240 nan 0.000 0.532 140 A N 2.933 125.729 122.820 -0.041 0.000 2.548 140 A HA 0.442 4.762 4.320 -0.000 0.000 0.247 140 A C 0.576 178.137 177.584 -0.039 0.000 1.067 140 A CA -0.110 51.908 52.037 -0.031 0.000 0.757 140 A CB -0.365 18.623 19.000 -0.019 0.000 0.996 140 A HN 0.872 nan 8.150 nan 0.000 0.504 141 R N 1.703 122.182 120.500 -0.034 0.000 2.668 141 R HA 0.446 4.786 4.340 -0.000 0.000 0.272 141 R C -1.345 174.942 176.300 -0.021 0.000 1.019 141 R CA -0.918 55.162 56.100 -0.033 0.000 0.894 141 R CB 1.682 31.954 30.300 -0.046 0.000 1.228 141 R HN 0.562 nan 8.270 nan 0.000 0.460 142 I N 3.590 124.149 120.570 -0.018 0.000 2.307 142 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 142 I C -1.473 174.637 176.117 -0.012 0.000 1.054 142 I CA -1.985 59.308 61.300 -0.013 0.000 1.218 142 I CB 0.329 38.323 38.000 -0.011 0.000 1.398 142 I HN 0.502 nan 8.210 nan 0.000 0.475 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 143 P CB 0.000 31.697 31.700 -0.005 0.000 0.726