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 1shs_1_A DATA FIRST_RESID 33 DATA SEQUENCE TGIQISGKGF MPISIIEGDQ HIKVIAWLPG VNKEDIILNA VGDTLEIRAK DATA SEQUENCE RSPLMITESE RIIYSEIPEE EEIYRTIKLP ATVKEENASA KFENGVLSVI DATA SEQUENCE LPKAESSIKK GINIE 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.689 174.700 -0.019 0.000 1.109 33 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 33 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 34 G N 1.708 110.497 108.800 -0.018 0.000 2.202 34 G HA2 0.464 4.424 3.960 0.000 0.000 0.251 34 G HA3 0.464 4.424 3.960 0.000 0.000 0.251 34 G C -0.530 174.354 174.900 -0.026 0.000 1.219 34 G CA 0.180 45.268 45.100 -0.021 0.000 0.943 34 G HN 0.610 nan 8.290 nan 0.000 0.465 35 I N 1.526 122.079 120.570 -0.029 0.000 2.534 35 I HA 0.213 4.383 4.170 0.000 0.000 0.286 35 I C -0.290 175.805 176.117 -0.037 0.000 1.094 35 I CA -0.181 61.098 61.300 -0.035 0.000 1.055 35 I CB 2.229 40.206 38.000 -0.039 0.000 1.225 35 I HN 0.419 nan 8.210 nan 0.000 0.435 36 Q N 6.363 126.138 119.800 -0.041 0.000 2.339 36 Q HA 0.600 4.940 4.340 0.000 0.000 0.268 36 Q C -0.965 175.002 176.000 -0.054 0.000 1.027 36 Q CA -0.807 54.970 55.803 -0.044 0.000 0.759 36 Q CB 2.514 31.228 28.738 -0.041 0.000 1.244 36 Q HN 0.420 nan 8.270 nan 0.000 0.464 37 I N 1.532 122.068 120.570 -0.056 0.000 2.577 37 I HA 0.581 4.751 4.170 0.000 0.000 0.305 37 I C 0.352 176.427 176.117 -0.069 0.000 0.986 37 I CA -0.532 60.728 61.300 -0.066 0.000 1.189 37 I CB 1.282 39.243 38.000 -0.065 0.000 1.355 37 I HN 0.654 nan 8.210 nan 0.000 0.476 38 S N 2.261 117.907 115.700 -0.090 0.000 2.606 38 S HA 0.785 5.255 4.470 0.000 0.000 0.290 38 S C -0.721 173.781 174.600 -0.164 0.000 1.103 38 S CA 0.039 58.180 58.200 -0.098 0.000 0.870 38 S CB 1.387 64.531 63.200 -0.094 0.000 1.077 38 S HN 1.663 nan 8.310 nan 0.000 0.448 39 G N 1.877 110.602 108.800 -0.124 0.000 2.350 39 G HA2 0.472 4.432 3.960 0.000 0.000 0.276 39 G HA3 0.472 4.432 3.960 0.000 0.000 0.276 39 G C -1.863 173.117 174.900 0.133 0.000 1.313 39 G CA -0.173 44.823 45.100 -0.173 0.000 0.903 39 G HN 1.377 nan 8.290 nan 0.000 0.490 40 K N -1.051 119.597 120.400 0.414 0.000 2.435 40 K HA 0.815 5.135 4.320 0.000 0.000 0.251 40 K C 0.219 176.942 176.600 0.206 0.000 0.954 40 K CA -0.111 56.338 56.287 0.271 0.000 0.820 40 K CB 2.164 34.806 32.500 0.237 0.000 1.292 40 K HN 2.585 nan 8.250 nan 0.000 0.436 41 G N 0.889 109.774 108.800 0.142 0.000 2.699 41 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 41 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 41 G C -1.255 173.758 174.900 0.188 0.000 1.301 41 G CA -0.525 44.665 45.100 0.150 0.000 0.816 41 G HN 0.732 nan 8.290 nan 0.000 0.595 42 F N 2.040 122.030 119.950 0.067 0.000 2.471 42 F HA 0.726 5.253 4.527 0.000 0.000 0.365 42 F C 0.775 176.636 175.800 0.102 0.000 1.095 42 F CA -0.096 57.951 58.000 0.078 0.000 1.174 42 F CB 0.562 39.609 39.000 0.078 0.000 1.105 42 F HN 0.554 nan 8.300 nan 0.000 0.535 43 M N 9.439 128.740 119.600 -0.499 0.000 2.483 43 M HA 0.256 4.736 4.480 0.000 0.000 0.251 43 M C -2.798 173.271 176.300 -0.386 0.000 1.157 43 M CA -1.554 53.526 55.300 -0.368 0.000 0.837 43 M CB 0.796 33.344 32.600 -0.086 0.000 2.535 43 M HN 0.257 nan 8.290 nan 0.000 0.374 44 P HA 0.074 nan 4.420 nan 0.000 0.258 44 P C -0.679 176.425 177.300 -0.326 0.000 1.187 44 P CA 0.186 63.014 63.100 -0.454 0.000 0.767 44 P CB 0.162 31.507 31.700 -0.591 0.000 0.770 45 I N 2.514 122.935 120.570 -0.247 0.000 2.918 45 I HA 0.479 4.649 4.170 0.000 0.000 0.316 45 I C 0.459 176.461 176.117 -0.191 0.000 1.001 45 I CA -0.269 60.926 61.300 -0.175 0.000 1.142 45 I CB 1.379 39.306 38.000 -0.121 0.000 1.356 45 I HN 0.139 nan 8.210 nan 0.000 0.524 46 S N 3.122 118.740 115.700 -0.138 0.000 2.592 46 S HA 0.624 5.094 4.470 0.000 0.000 0.275 46 S C -1.098 173.450 174.600 -0.087 0.000 1.169 46 S CA -0.474 57.651 58.200 -0.125 0.000 0.958 46 S CB 0.862 63.981 63.200 -0.135 0.000 1.095 46 S HN 0.300 nan 8.310 nan 0.000 0.471 47 I N 4.848 125.369 120.570 -0.081 0.000 2.389 47 I HA 0.494 4.664 4.170 0.000 0.000 0.288 47 I C -0.622 175.451 176.117 -0.074 0.000 0.999 47 I CA -0.634 60.622 61.300 -0.074 0.000 1.129 47 I CB 1.316 39.275 38.000 -0.068 0.000 1.288 47 I HN 0.430 nan 8.210 nan 0.000 0.444 48 I N 5.356 125.874 120.570 -0.086 0.000 2.412 48 I HA 0.357 4.527 4.170 0.000 0.000 0.296 48 I C -0.102 175.937 176.117 -0.130 0.000 0.987 48 I CA -0.461 60.784 61.300 -0.093 0.000 1.180 48 I CB 1.935 39.879 38.000 -0.093 0.000 1.340 48 I HN 0.665 nan 8.210 nan 0.000 0.455 49 E N 4.230 124.372 120.200 -0.096 0.000 2.176 49 E HA 0.638 4.989 4.350 0.000 0.000 0.267 49 E C -0.593 175.979 176.600 -0.047 0.000 0.893 49 E CA -0.548 55.797 56.400 -0.091 0.000 0.761 49 E CB 1.882 31.554 29.700 -0.046 0.000 1.133 49 E HN 0.799 nan 8.360 nan 0.000 0.409 50 G N 2.422 111.207 108.800 -0.024 0.000 2.887 50 G HA2 0.122 4.082 3.960 0.000 0.000 0.277 50 G HA3 0.122 4.082 3.960 0.000 0.000 0.277 50 G C 0.031 175.033 174.900 0.170 0.000 1.346 50 G CA -0.381 44.828 45.100 0.181 0.000 1.058 50 G HN 0.616 nan 8.290 nan 0.000 0.535 51 D N -0.807 119.684 120.400 0.150 0.000 2.149 51 D HA -0.016 4.624 4.640 0.000 0.000 0.201 51 D C 1.918 178.269 176.300 0.085 0.000 0.972 51 D CA 1.115 55.164 54.000 0.081 0.000 0.835 51 D CB 0.379 41.203 40.800 0.039 0.000 0.966 51 D HN 0.423 nan 8.370 nan 0.000 0.476 52 Q N -0.480 119.384 119.800 0.107 0.000 2.171 52 Q HA 0.076 4.416 4.340 0.000 0.000 0.218 52 Q C -0.337 175.759 176.000 0.161 0.000 0.822 52 Q CA -0.129 55.714 55.803 0.067 0.000 0.987 52 Q CB 0.993 29.713 28.738 -0.030 0.000 1.144 52 Q HN 0.413 nan 8.270 nan 0.000 0.494 53 H N -2.171 116.899 119.070 -0.001 0.000 2.902 53 H HA 0.508 5.064 4.556 0.000 0.000 0.297 53 H C -1.494 173.833 175.328 -0.001 0.000 1.406 53 H CA -1.339 54.709 56.048 0.000 0.000 1.134 53 H CB 0.582 30.346 29.762 0.002 0.000 1.833 53 H HN -0.060 nan 8.280 nan 0.000 0.527 54 I N 0.735 121.200 120.570 -0.175 0.000 2.569 54 I HA 0.323 4.493 4.170 0.000 0.000 0.290 54 I C -0.526 175.445 176.117 -0.244 0.000 1.088 54 I CA -0.627 60.529 61.300 -0.240 0.000 1.047 54 I CB 2.454 40.395 38.000 -0.098 0.000 1.237 54 I HN 0.352 nan 8.210 nan 0.000 0.421 55 K N 4.761 125.003 120.400 -0.263 0.000 2.164 55 K HA 0.778 5.098 4.320 0.000 0.000 0.258 55 K C -1.501 175.045 176.600 -0.089 0.000 0.951 55 K CA -0.604 55.591 56.287 -0.153 0.000 0.844 55 K CB 2.152 34.562 32.500 -0.150 0.000 1.099 55 K HN 0.338 nan 8.250 nan 0.000 0.435 56 V N 5.343 125.230 119.914 -0.045 0.000 2.525 56 V HA 0.394 4.514 4.120 0.000 0.000 0.299 56 V C -0.753 175.339 176.094 -0.003 0.000 1.034 56 V CA -0.841 61.440 62.300 -0.033 0.000 0.863 56 V CB 1.576 33.382 31.823 -0.027 0.000 0.999 56 V HN 0.649 nan 8.190 nan 0.000 0.423 57 I N 3.978 124.544 120.570 -0.008 0.000 2.441 57 I HA 0.840 5.010 4.170 0.000 0.000 0.295 57 I C 0.274 176.409 176.117 0.030 0.000 0.994 57 I CA -0.100 61.221 61.300 0.035 0.000 1.144 57 I CB 1.994 40.014 38.000 0.034 0.000 1.314 57 I HN 0.718 nan 8.210 nan 0.000 0.445 58 A N 5.011 127.900 122.820 0.117 0.000 2.414 58 A HA 0.668 4.988 4.320 0.000 0.000 0.306 58 A C -1.931 175.855 177.584 0.337 0.000 1.054 58 A CA -0.468 51.647 52.037 0.130 0.000 0.724 58 A CB 0.816 19.870 19.000 0.091 0.000 1.267 58 A HN 0.574 nan 8.150 nan 0.000 0.418 59 W N 2.585 123.881 121.300 -0.006 0.000 2.311 59 W HA 0.531 5.191 4.660 0.000 0.000 0.317 59 W C -0.380 176.188 176.519 0.082 0.000 1.065 59 W CA -0.709 56.660 57.345 0.040 0.000 1.364 59 W CB 0.864 30.326 29.460 0.004 0.000 1.233 59 W HN 0.445 nan 8.180 nan 0.000 0.409 60 L N 7.135 128.554 121.223 0.327 0.000 2.892 60 L HA 0.233 4.573 4.340 0.000 0.000 0.251 60 L C -1.901 175.130 176.870 0.268 0.000 1.339 60 L CA -1.599 53.408 54.840 0.278 0.000 0.900 60 L CB 0.200 42.401 42.059 0.236 0.000 1.246 60 L HN -0.010 nan 8.230 nan 0.000 0.524 61 P HA 0.054 nan 4.420 nan 0.000 0.268 61 P C 1.017 178.390 177.300 0.121 0.000 1.205 61 P CA 1.021 64.177 63.100 0.093 0.000 0.771 61 P CB 1.382 33.096 31.700 0.023 0.000 0.858 62 G N 1.236 110.095 108.800 0.099 0.000 2.245 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 62 G C 0.151 175.116 174.900 0.107 0.000 0.985 62 G CA 0.098 45.250 45.100 0.086 0.000 0.625 62 G HN 0.617 nan 8.290 nan 0.000 0.536 63 V N 1.566 121.572 119.914 0.152 0.000 2.649 63 V HA 0.406 4.526 4.120 0.000 0.000 0.292 63 V C 0.420 176.580 176.094 0.111 0.000 1.055 63 V CA -0.773 61.583 62.300 0.093 0.000 1.023 63 V CB 1.477 33.322 31.823 0.036 0.000 0.992 63 V HN 0.377 nan 8.190 nan 0.000 0.480 64 N N 3.516 122.233 118.700 0.028 0.000 2.444 64 N HA 0.126 4.866 4.740 0.000 0.000 0.271 64 N C 0.934 176.398 175.510 -0.076 0.000 1.069 64 N CA -0.158 52.917 53.050 0.042 0.000 0.965 64 N CB 1.523 40.026 38.487 0.026 0.000 1.092 64 N HN 0.702 nan 8.380 nan 0.000 0.476 65 K N 2.844 123.246 120.400 0.003 0.000 2.127 65 K HA -0.252 4.068 4.320 0.000 0.000 0.212 65 K C 0.461 176.982 176.600 -0.133 0.000 1.050 65 K CA 2.024 58.234 56.287 -0.128 0.000 0.929 65 K CB 0.128 32.730 32.500 0.170 0.000 0.715 65 K HN 0.513 nan 8.250 nan 0.000 0.457 66 E N 0.176 120.345 120.200 -0.051 0.000 2.494 66 E HA -0.004 4.346 4.350 0.000 0.000 0.193 66 E C 0.278 176.844 176.600 -0.057 0.000 1.074 66 E CA 0.574 56.948 56.400 -0.043 0.000 0.867 66 E CB 0.337 30.030 29.700 -0.012 0.000 0.924 66 E HN 0.373 nan 8.360 nan 0.000 0.502 67 D N -0.000 120.348 120.400 -0.086 0.000 2.398 67 D HA 0.153 4.793 4.640 0.000 0.000 0.210 67 D C 0.122 176.365 176.300 -0.095 0.000 1.094 67 D CA -0.027 53.929 54.000 -0.073 0.000 0.839 67 D CB 0.593 41.358 40.800 -0.058 0.000 0.963 67 D HN 0.227 nan 8.370 nan 0.000 0.506 68 I N 1.374 121.858 120.570 -0.144 0.000 2.396 68 I HA 0.265 4.435 4.170 0.000 0.000 0.292 68 I C 0.097 176.162 176.117 -0.085 0.000 0.999 68 I CA -0.433 60.777 61.300 -0.149 0.000 1.310 68 I CB 1.551 39.388 38.000 -0.271 0.000 1.404 68 I HN -0.354 nan 8.210 nan 0.000 0.496 69 I N 7.027 127.568 120.570 -0.049 0.000 2.418 69 I HA 0.384 4.554 4.170 0.000 0.000 0.287 69 I C -0.722 175.387 176.117 -0.012 0.000 1.008 69 I CA -0.396 60.890 61.300 -0.023 0.000 1.104 69 I CB 1.752 39.750 38.000 -0.003 0.000 1.264 69 I HN 0.354 nan 8.210 nan 0.000 0.438 70 L N 7.971 129.187 121.223 -0.013 0.000 2.349 70 L HA 0.600 4.941 4.340 0.000 0.000 0.278 70 L C -1.100 175.770 176.870 -0.000 0.000 0.996 70 L CA -0.349 54.487 54.840 -0.006 0.000 0.825 70 L CB 1.349 43.404 42.059 -0.007 0.000 1.243 70 L HN 0.773 nan 8.230 nan 0.000 0.412 71 N N 3.597 122.297 118.700 0.001 0.000 2.598 71 N HA 0.800 5.540 4.740 0.000 0.000 0.263 71 N C -1.613 173.896 175.510 -0.003 0.000 1.254 71 N CA -0.796 52.254 53.050 0.001 0.000 0.863 71 N CB 2.602 41.091 38.487 0.002 0.000 1.586 71 N HN 0.495 nan 8.380 nan 0.000 0.491 72 A N 0.249 123.067 122.820 -0.003 0.000 2.599 72 A HA 0.849 5.169 4.320 0.000 0.000 0.290 72 A C -1.645 175.936 177.584 -0.005 0.000 1.101 72 A CA -0.737 51.296 52.037 -0.007 0.000 0.674 72 A CB 1.984 20.980 19.000 -0.007 0.000 1.277 72 A HN 0.701 nan 8.150 nan 0.000 0.419 73 V N -0.136 119.774 119.914 -0.007 0.000 3.036 73 V HA 0.602 4.723 4.120 0.000 0.000 0.288 73 V C 0.795 176.884 176.094 -0.007 0.000 1.407 73 V CA 0.990 63.287 62.300 -0.005 0.000 0.983 73 V CB 1.481 33.301 31.823 -0.005 0.000 1.128 73 V HN 2.985 nan 8.190 nan 0.000 0.439 74 G N 5.090 113.887 108.800 -0.005 0.000 2.620 74 G HA2 -0.301 3.659 3.960 0.000 0.000 0.315 74 G HA3 -0.301 3.659 3.960 0.000 0.000 0.315 74 G C 0.414 175.309 174.900 -0.007 0.000 1.179 74 G CA 1.228 46.325 45.100 -0.006 0.000 0.971 74 G HN 1.793 nan 8.290 nan 0.000 0.544 75 D N 1.074 121.467 120.400 -0.011 0.000 2.535 75 D HA 0.305 4.945 4.640 0.000 0.000 0.229 75 D C 0.707 176.995 176.300 -0.020 0.000 1.238 75 D CA 1.144 55.135 54.000 -0.014 0.000 0.824 75 D CB -0.262 40.529 40.800 -0.014 0.000 1.045 75 D HN 1.023 nan 8.370 nan 0.000 0.500 76 T N -1.074 113.467 114.554 -0.021 0.000 2.881 76 T HA 0.577 4.928 4.350 0.000 0.000 0.290 76 T C -0.644 174.040 174.700 -0.027 0.000 1.000 76 T CA -0.982 61.101 62.100 -0.029 0.000 0.978 76 T CB 2.288 71.136 68.868 -0.033 0.000 0.997 76 T HN 0.101 nan 8.240 nan 0.000 0.443 77 L N 1.341 122.545 121.223 -0.032 0.000 2.334 77 L HA 0.818 5.158 4.340 0.000 0.000 0.276 77 L C -0.446 176.402 176.870 -0.038 0.000 1.014 77 L CA -0.592 54.231 54.840 -0.028 0.000 0.815 77 L CB 1.770 43.814 42.059 -0.024 0.000 1.268 77 L HN 0.974 nan 8.230 nan 0.000 0.428 78 E N 4.927 125.110 120.200 -0.029 0.000 2.241 78 E HA 0.507 4.857 4.350 0.000 0.000 0.263 78 E C -1.758 174.836 176.600 -0.009 0.000 0.882 78 E CA -0.590 55.789 56.400 -0.035 0.000 0.769 78 E CB 1.400 31.079 29.700 -0.033 0.000 1.185 78 E HN 0.723 nan 8.360 nan 0.000 0.415 79 I N 4.993 125.562 120.570 -0.002 0.000 2.382 79 I HA 0.423 4.593 4.170 0.000 0.000 0.285 79 I C -0.547 175.616 176.117 0.078 0.000 1.007 79 I CA -0.765 60.548 61.300 0.022 0.000 1.142 79 I CB 1.267 39.276 38.000 0.015 0.000 1.289 79 I HN 0.510 nan 8.210 nan 0.000 0.453 80 R N 5.398 125.948 120.500 0.084 0.000 2.575 80 R HA 0.970 5.310 4.340 0.000 0.000 0.293 80 R C -1.280 175.043 176.300 0.038 0.000 0.983 80 R CA -0.732 55.451 56.100 0.138 0.000 0.887 80 R CB 2.127 32.551 30.300 0.205 0.000 1.184 80 R HN 0.570 nan 8.270 nan 0.000 0.445 81 A N 2.430 125.261 122.820 0.018 0.000 2.588 81 A HA 0.738 5.058 4.320 0.000 0.000 0.290 81 A C -1.568 175.997 177.584 -0.032 0.000 1.136 81 A CA -1.179 50.842 52.037 -0.028 0.000 0.681 81 A CB 1.758 20.725 19.000 -0.055 0.000 1.282 81 A HN 0.713 nan 8.150 nan 0.000 0.421 82 K N 0.754 121.132 120.400 -0.036 0.000 2.471 82 K HA 0.575 4.895 4.320 0.000 0.000 0.252 82 K C -1.145 175.449 176.600 -0.011 0.000 0.938 82 K CA -0.624 55.646 56.287 -0.029 0.000 0.796 82 K CB 2.492 34.969 32.500 -0.039 0.000 1.161 82 K HN 0.871 nan 8.250 nan 0.000 0.425 83 R N -0.071 120.434 120.500 0.007 0.000 2.437 83 R HA 0.324 4.664 4.340 0.000 0.000 0.310 83 R C -0.117 176.191 176.300 0.014 0.000 0.955 83 R CA -0.575 55.538 56.100 0.021 0.000 0.851 83 R CB 1.547 31.877 30.300 0.049 0.000 1.161 83 R HN 0.654 nan 8.270 nan 0.000 0.446 84 S N 3.733 119.440 115.700 0.011 0.000 2.584 84 S HA 0.324 4.794 4.470 0.000 0.000 0.270 84 S C -1.677 172.928 174.600 0.008 0.000 1.346 84 S CA -0.861 57.342 58.200 0.006 0.000 1.018 84 S CB 0.331 63.535 63.200 0.006 0.000 0.899 84 S HN 0.693 nan 8.310 nan 0.000 0.542 85 P HA 0.386 nan 4.420 nan 0.000 0.282 85 P C -1.055 176.247 177.300 0.002 0.000 1.259 85 P CA -0.944 62.157 63.100 0.002 0.000 0.826 85 P CB 0.180 31.878 31.700 -0.002 0.000 1.064 86 L N 0.824 122.048 121.223 0.002 0.000 2.615 86 L HA 0.136 4.476 4.340 0.000 0.000 0.271 86 L C 0.913 177.784 176.870 0.002 0.000 1.183 86 L CA 0.356 55.198 54.840 0.002 0.000 0.933 86 L CB -1.052 41.008 42.059 0.002 0.000 1.199 86 L HN 0.351 nan 8.230 nan 0.000 0.487 87 M N 7.023 126.625 119.600 0.003 0.000 2.180 87 M HA 0.579 5.059 4.480 0.000 0.000 0.358 87 M C -0.546 175.755 176.300 0.002 0.000 1.233 87 M CA -0.572 54.729 55.300 0.002 0.000 1.114 87 M CB 0.596 33.197 32.600 0.002 0.000 1.594 87 M HN 0.537 nan 8.290 nan 0.000 0.467 88 I N 2.546 123.117 120.570 0.002 0.000 2.498 88 I HA 0.601 4.771 4.170 0.000 0.000 0.290 88 I C 0.025 176.143 176.117 0.002 0.000 1.032 88 I CA -0.761 60.541 61.300 0.002 0.000 1.073 88 I CB 1.835 39.837 38.000 0.003 0.000 1.251 88 I HN 0.837 nan 8.210 nan 0.000 0.426 89 T N 1.345 115.900 114.554 0.002 0.000 2.855 89 T HA 0.011 4.361 4.350 0.000 0.000 0.322 89 T C 1.165 175.866 174.700 0.001 0.000 1.088 89 T CA 0.762 62.863 62.100 0.001 0.000 1.104 89 T CB 1.006 69.875 68.868 0.001 0.000 0.996 89 T HN 0.964 nan 8.240 nan 0.000 0.549 90 E N 1.887 122.087 120.200 0.001 0.000 2.171 90 E HA -0.164 4.186 4.350 0.000 0.000 0.197 90 E C 2.188 178.789 176.600 0.002 0.000 0.997 90 E CA 2.068 58.469 56.400 0.001 0.000 0.810 90 E CB -0.897 28.803 29.700 0.000 0.000 0.738 90 E HN 0.647 nan 8.360 nan 0.000 0.467 91 S N 0.107 115.808 115.700 0.002 0.000 2.383 91 S HA -0.175 4.296 4.470 0.000 0.000 0.229 91 S C 0.455 175.057 174.600 0.003 0.000 1.030 91 S CA 0.845 59.046 58.200 0.002 0.000 1.002 91 S CB -0.425 62.776 63.200 0.002 0.000 0.829 91 S HN 0.520 nan 8.310 nan 0.000 0.467 92 E N 0.559 120.761 120.200 0.004 0.000 2.318 92 E HA 0.522 4.872 4.350 0.000 0.000 0.265 92 E C -0.512 176.092 176.600 0.006 0.000 1.069 92 E CA -0.528 55.875 56.400 0.005 0.000 0.893 92 E CB 0.630 30.334 29.700 0.006 0.000 1.076 92 E HN 0.338 nan 8.360 nan 0.000 0.414 93 R N 0.766 121.272 120.500 0.009 0.000 2.725 93 R HA 0.440 4.780 4.340 0.000 0.000 0.277 93 R C -0.720 175.590 176.300 0.017 0.000 0.987 93 R CA -0.669 55.438 56.100 0.011 0.000 0.901 93 R CB 1.287 31.593 30.300 0.011 0.000 1.207 93 R HN 0.433 nan 8.270 nan 0.000 0.463 94 I N 3.350 123.930 120.570 0.017 0.000 2.311 94 I HA 0.033 4.203 4.170 0.000 0.000 0.297 94 I C 1.315 177.457 176.117 0.042 0.000 1.131 94 I CA 0.169 61.485 61.300 0.027 0.000 1.289 94 I CB 0.359 38.366 38.000 0.013 0.000 1.446 94 I HN 0.669 nan 8.210 nan 0.000 0.524 95 I N 6.089 126.696 120.570 0.062 0.000 2.454 95 I HA -0.212 3.958 4.170 0.000 0.000 0.254 95 I C 0.121 176.341 176.117 0.172 0.000 1.156 95 I CA 1.282 62.633 61.300 0.085 0.000 1.433 95 I CB 0.086 38.127 38.000 0.068 0.000 1.082 95 I HN 0.551 nan 8.210 nan 0.000 0.432 96 Y N -0.890 119.404 120.300 -0.010 0.000 2.583 96 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 96 Y C -1.113 174.777 175.900 -0.016 0.000 1.185 96 Y CA -1.212 56.881 58.100 -0.012 0.000 1.107 96 Y CB 1.114 39.568 38.460 -0.011 0.000 1.344 96 Y HN -0.224 nan 8.280 nan 0.000 0.463 97 S N 3.501 118.956 115.700 -0.409 0.000 2.570 97 S HA 0.406 4.876 4.470 0.000 0.000 0.286 97 S C -1.154 173.252 174.600 -0.322 0.000 1.143 97 S CA -0.442 57.637 58.200 -0.201 0.000 0.921 97 S CB 1.260 64.408 63.200 -0.087 0.000 1.108 97 S HN 0.815 nan 8.310 nan 0.000 0.456 98 E N 2.848 122.953 120.200 -0.158 0.000 2.526 98 E HA 0.269 4.619 4.350 0.000 0.000 0.208 98 E C -0.546 175.978 176.600 -0.127 0.000 0.997 98 E CA -0.040 56.275 56.400 -0.143 0.000 0.961 98 E CB 0.481 30.151 29.700 -0.050 0.000 1.030 98 E HN 0.548 nan 8.360 nan 0.000 0.483 99 I N 3.695 124.204 120.570 -0.102 0.000 2.325 99 I HA 0.115 4.285 4.170 0.000 0.000 0.291 99 I C -2.023 174.032 176.117 -0.103 0.000 1.019 99 I CA -2.368 58.868 61.300 -0.107 0.000 1.302 99 I CB 0.548 38.513 38.000 -0.059 0.000 1.401 99 I HN -0.144 nan 8.210 nan 0.000 0.485 100 P HA 0.057 nan 4.420 nan 0.000 0.268 100 P C -0.093 177.186 177.300 -0.035 0.000 1.204 100 P CA -0.061 62.992 63.100 -0.077 0.000 0.768 100 P CB 0.853 32.509 31.700 -0.073 0.000 0.842 101 E N 1.320 121.505 120.200 -0.025 0.000 2.170 101 E HA -0.057 4.293 4.350 0.000 0.000 0.191 101 E C 0.764 177.363 176.600 -0.002 0.000 0.981 101 E CA 0.289 56.680 56.400 -0.014 0.000 0.830 101 E CB -0.109 29.579 29.700 -0.019 0.000 0.775 101 E HN 0.650 nan 8.360 nan 0.000 0.470 102 E N 2.456 122.659 120.200 0.005 0.000 2.760 102 E HA -0.183 4.167 4.350 0.000 0.000 0.268 102 E C -0.015 176.591 176.600 0.009 0.000 0.935 102 E CA 0.803 57.207 56.400 0.008 0.000 0.960 102 E CB 0.685 30.398 29.700 0.022 0.000 0.931 102 E HN 0.187 nan 8.360 nan 0.000 0.483 103 E N 2.154 122.350 120.200 -0.007 0.000 2.132 103 E HA -0.023 4.327 4.350 0.000 0.000 0.193 103 E C 0.295 176.880 176.600 -0.024 0.000 0.951 103 E CA 0.161 56.555 56.400 -0.010 0.000 0.843 103 E CB 0.241 29.930 29.700 -0.018 0.000 0.807 103 E HN 0.679 nan 8.360 nan 0.000 0.467 104 E N 2.077 122.243 120.200 -0.056 0.000 2.167 104 E HA 0.255 4.606 4.350 0.000 0.000 0.284 104 E C -0.741 175.782 176.600 -0.129 0.000 1.016 104 E CA -0.195 56.140 56.400 -0.108 0.000 0.817 104 E CB 0.563 30.170 29.700 -0.155 0.000 1.080 104 E HN 0.196 nan 8.360 nan 0.000 0.397 105 I N 2.214 122.723 120.570 -0.103 0.000 2.969 105 I HA 0.648 4.819 4.170 0.000 0.000 0.307 105 I C -1.649 174.507 176.117 0.065 0.000 1.149 105 I CA -0.978 60.309 61.300 -0.022 0.000 1.008 105 I CB 2.195 40.240 38.000 0.076 0.000 1.232 105 I HN 0.503 nan 8.210 nan 0.000 0.435 106 Y N 0.861 121.165 120.300 0.007 0.000 2.774 106 Y HA 0.698 5.248 4.550 0.000 0.000 0.346 106 Y C -2.015 173.879 175.900 -0.011 0.000 1.222 106 Y CA -2.268 55.829 58.100 -0.005 0.000 1.088 106 Y CB 0.931 39.387 38.460 -0.008 0.000 1.354 106 Y HN 0.828 nan 8.280 nan 0.000 0.455 107 R N 1.022 121.515 120.500 -0.012 0.000 2.566 107 R HA 0.600 4.941 4.340 0.000 0.000 0.271 107 R C -1.423 174.767 176.300 -0.184 0.000 1.071 107 R CA -0.479 55.530 56.100 -0.152 0.000 0.915 107 R CB 2.529 32.791 30.300 -0.064 0.000 1.228 107 R HN 0.975 nan 8.270 nan 0.000 0.449 108 T N 0.195 114.614 114.554 -0.225 0.000 2.797 108 T HA 0.682 5.032 4.350 0.000 0.000 0.279 108 T C 0.228 174.859 174.700 -0.114 0.000 0.991 108 T CA -0.645 61.358 62.100 -0.162 0.000 0.979 108 T CB 1.095 69.854 68.868 -0.182 0.000 0.943 108 T HN 0.359 nan 8.240 nan 0.000 0.444 109 I N 2.197 122.718 120.570 -0.081 0.000 2.530 109 I HA 0.426 4.596 4.170 0.000 0.000 0.297 109 I C 0.194 176.278 176.117 -0.054 0.000 1.011 109 I CA -0.980 60.281 61.300 -0.066 0.000 1.107 109 I CB 2.185 40.150 38.000 -0.058 0.000 1.285 109 I HN 0.403 nan 8.210 nan 0.000 0.436 110 K N 6.623 126.993 120.400 -0.050 0.000 2.281 110 K HA 0.510 4.830 4.320 0.000 0.000 0.272 110 K C -0.824 175.754 176.600 -0.037 0.000 1.048 110 K CA -0.512 55.751 56.287 -0.040 0.000 0.898 110 K CB 1.054 33.531 32.500 -0.038 0.000 1.128 110 K HN 0.504 nan 8.250 nan 0.000 0.460 111 L N 4.878 126.081 121.223 -0.033 0.000 2.439 111 L HA 0.232 4.572 4.340 0.000 0.000 0.261 111 L C -1.159 175.695 176.870 -0.026 0.000 1.153 111 L CA -1.630 53.191 54.840 -0.032 0.000 0.808 111 L CB 0.560 42.602 42.059 -0.029 0.000 1.126 111 L HN 0.408 nan 8.230 nan 0.000 0.460 112 P HA 0.129 nan 4.420 nan 0.000 0.255 112 P C -0.531 176.760 177.300 -0.015 0.000 1.357 112 P CA 0.340 63.427 63.100 -0.021 0.000 0.839 112 P CB 0.436 32.122 31.700 -0.022 0.000 1.356 113 A N -0.882 121.930 122.820 -0.013 0.000 2.605 113 A HA 0.574 4.895 4.320 0.000 0.000 0.294 113 A C -0.380 177.201 177.584 -0.005 0.000 1.062 113 A CA -0.456 51.577 52.037 -0.006 0.000 0.682 113 A CB 0.466 19.465 19.000 -0.001 0.000 1.278 113 A HN 0.006 nan 8.150 nan 0.000 0.410 114 T N 0.244 114.797 114.554 -0.002 0.000 2.899 114 T HA 0.597 4.947 4.350 0.000 0.000 0.295 114 T C 0.494 175.197 174.700 0.004 0.000 1.033 114 T CA 0.121 62.220 62.100 -0.001 0.000 1.084 114 T CB 1.029 69.897 68.868 -0.001 0.000 0.979 114 T HN 2.005 nan 8.240 nan 0.000 0.532 115 V N -1.361 118.556 119.914 0.004 0.000 3.160 115 V HA 0.642 4.762 4.120 0.000 0.000 0.310 115 V C -1.068 175.032 176.094 0.010 0.000 1.181 115 V CA -1.507 60.800 62.300 0.011 0.000 1.047 115 V CB 2.005 33.834 31.823 0.011 0.000 1.068 115 V HN 0.808 nan 8.190 nan 0.000 0.441 116 K N 1.425 121.834 120.400 0.015 0.000 2.206 116 K HA 0.292 4.612 4.320 0.000 0.000 0.268 116 K C 0.431 177.039 176.600 0.013 0.000 1.111 116 K CA -0.167 56.128 56.287 0.013 0.000 0.955 116 K CB 1.204 33.713 32.500 0.015 0.000 1.406 116 K HN 0.802 nan 8.250 nan 0.000 0.427 117 E N 1.826 122.032 120.200 0.009 0.000 2.114 117 E HA -0.284 4.066 4.350 0.000 0.000 0.199 117 E C 1.061 177.668 176.600 0.011 0.000 1.008 117 E CA 1.810 58.215 56.400 0.009 0.000 0.810 117 E CB -0.197 29.506 29.700 0.005 0.000 0.739 117 E HN 0.580 nan 8.360 nan 0.000 0.456 118 E N 0.817 121.023 120.200 0.010 0.000 2.147 118 E HA -0.191 4.159 4.350 0.000 0.000 0.199 118 E C 0.806 177.413 176.600 0.012 0.000 1.005 118 E CA 1.497 57.903 56.400 0.010 0.000 0.810 118 E CB -0.251 29.454 29.700 0.008 0.000 0.736 118 E HN 0.275 nan 8.360 nan 0.000 0.460 119 N N 0.103 118.812 118.700 0.015 0.000 2.238 119 N HA 0.251 4.991 4.740 0.000 0.000 0.222 119 N C -0.700 174.824 175.510 0.025 0.000 1.133 119 N CA 0.288 53.349 53.050 0.018 0.000 0.854 119 N CB 0.751 39.248 38.487 0.018 0.000 1.041 119 N HN 0.163 nan 8.380 nan 0.000 0.510 120 A N 0.571 123.405 122.820 0.024 0.000 2.425 120 A HA 0.557 4.877 4.320 0.000 0.000 0.249 120 A C 0.525 178.128 177.584 0.030 0.000 1.084 120 A CA -0.169 51.885 52.037 0.029 0.000 0.781 120 A CB 0.298 19.312 19.000 0.022 0.000 1.019 120 A HN 0.228 nan 8.150 nan 0.000 0.490 121 S N 0.071 115.793 115.700 0.038 0.000 2.726 121 S HA 0.931 5.401 4.470 0.000 0.000 0.308 121 S C -0.317 174.309 174.600 0.044 0.000 1.115 121 S CA -0.174 58.049 58.200 0.040 0.000 0.965 121 S CB 1.907 65.133 63.200 0.044 0.000 1.145 121 S HN 2.062 nan 8.310 nan 0.000 0.532 122 A N 0.738 123.588 122.820 0.050 0.000 2.565 122 A HA 0.702 5.022 4.320 0.000 0.000 0.298 122 A C -1.316 176.317 177.584 0.082 0.000 1.062 122 A CA -0.769 51.306 52.037 0.064 0.000 0.723 122 A CB 1.242 20.275 19.000 0.055 0.000 1.282 122 A HN 0.622 nan 8.150 nan 0.000 0.400 123 K N 0.752 121.214 120.400 0.104 0.000 2.375 123 K HA 0.683 5.003 4.320 0.000 0.000 0.249 123 K C -2.084 174.637 176.600 0.201 0.000 0.942 123 K CA -0.565 55.793 56.287 0.118 0.000 0.806 123 K CB 2.121 34.666 32.500 0.076 0.000 1.227 123 K HN 0.627 nan 8.250 nan 0.000 0.430 124 F N 3.814 123.777 119.950 0.022 0.000 2.610 124 F HA 0.245 4.772 4.527 0.000 0.000 0.355 124 F C -1.299 174.509 175.800 0.014 0.000 1.140 124 F CA -0.456 57.557 58.000 0.022 0.000 1.037 124 F CB 0.934 39.947 39.000 0.021 0.000 1.287 124 F HN 0.471 nan 8.300 nan 0.000 0.457 125 E N 3.890 123.789 120.200 -0.501 0.000 2.290 125 E HA 0.386 4.736 4.350 0.000 0.000 0.274 125 E C -0.754 175.560 176.600 -0.477 0.000 0.889 125 E CA -1.064 55.058 56.400 -0.463 0.000 0.760 125 E CB 1.367 30.952 29.700 -0.192 0.000 1.206 125 E HN 0.432 nan 8.360 nan 0.000 0.419 126 N N 1.599 120.030 118.700 -0.448 0.000 2.783 126 N HA -0.176 4.564 4.740 0.000 0.000 0.247 126 N C 0.713 175.994 175.510 -0.382 0.000 1.089 126 N CA 1.538 54.392 53.050 -0.326 0.000 0.690 126 N CB -1.369 36.984 38.487 -0.222 0.000 0.991 126 N HN 1.198 nan 8.380 nan 0.000 0.552 127 G N -2.482 105.983 108.800 -0.558 0.000 2.166 127 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 127 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 127 G C -0.042 174.783 174.900 -0.126 0.000 0.986 127 G CA 0.538 45.470 45.100 -0.279 0.000 0.683 127 G HN 0.691 nan 8.290 nan 0.000 0.527 128 V N 0.933 120.665 119.914 -0.303 0.000 2.350 128 V HA 0.648 4.768 4.120 0.000 0.000 0.285 128 V C 0.220 176.439 176.094 0.207 0.000 1.014 128 V CA -0.927 61.402 62.300 0.050 0.000 0.831 128 V CB 1.566 33.413 31.823 0.041 0.000 1.000 128 V HN 0.424 nan 8.190 nan 0.000 0.433 129 L N 5.303 126.786 121.223 0.433 0.000 2.326 129 L HA 0.704 5.044 4.340 0.000 0.000 0.278 129 L C 0.240 177.238 176.870 0.213 0.000 1.092 129 L CA 0.763 55.844 54.840 0.403 0.000 0.810 129 L CB 1.637 43.871 42.059 0.291 0.000 1.153 129 L HN 0.727 nan 8.230 nan 0.000 0.439 130 S N 4.254 120.049 115.700 0.158 0.000 2.707 130 S HA 0.650 5.121 4.470 0.000 0.000 0.303 130 S C -0.798 173.848 174.600 0.076 0.000 1.132 130 S CA -0.762 57.497 58.200 0.099 0.000 1.046 130 S CB 1.349 64.599 63.200 0.084 0.000 1.004 130 S HN 0.388 nan 8.310 nan 0.000 0.483 131 V N 4.348 124.293 119.914 0.051 0.000 2.435 131 V HA 0.483 4.603 4.120 0.000 0.000 0.290 131 V C -0.331 175.777 176.094 0.023 0.000 1.030 131 V CA -0.737 61.585 62.300 0.038 0.000 0.881 131 V CB 1.379 33.218 31.823 0.026 0.000 0.983 131 V HN 0.803 nan 8.190 nan 0.000 0.445 132 I N 6.077 126.669 120.570 0.037 0.000 2.339 132 I HA 0.444 4.614 4.170 0.000 0.000 0.290 132 I C -0.725 175.422 176.117 0.049 0.000 0.994 132 I CA -0.339 60.991 61.300 0.050 0.000 1.191 132 I CB 1.554 39.610 38.000 0.093 0.000 1.343 132 I HN 0.409 nan 8.210 nan 0.000 0.458 133 L N 8.522 129.768 121.223 0.038 0.000 2.342 133 L HA 0.438 4.778 4.340 0.000 0.000 0.276 133 L C -2.421 174.496 176.870 0.079 0.000 0.997 133 L CA -1.533 53.331 54.840 0.040 0.000 0.838 133 L CB 1.623 43.687 42.059 0.010 0.000 1.224 133 L HN 0.309 nan 8.230 nan 0.000 0.416 134 P HA 0.101 nan 4.420 nan 0.000 0.271 134 P C -0.599 176.742 177.300 0.068 0.000 1.220 134 P CA -0.396 62.760 63.100 0.093 0.000 0.768 134 P CB 0.577 32.308 31.700 0.052 0.000 0.848 135 K N 2.097 122.545 120.400 0.080 0.000 2.355 135 K HA 0.385 4.705 4.320 0.000 0.000 0.270 135 K C 0.418 177.036 176.600 0.031 0.000 1.003 135 K CA -0.191 56.126 56.287 0.050 0.000 0.957 135 K CB 0.248 32.781 32.500 0.056 0.000 0.939 135 K HN 0.500 nan 8.250 nan 0.000 0.482 136 A N 2.473 125.305 122.820 0.020 0.000 2.407 136 A HA 0.049 4.369 4.320 0.000 0.000 0.248 136 A C 0.904 178.495 177.584 0.012 0.000 1.082 136 A CA -0.306 51.739 52.037 0.013 0.000 0.785 136 A CB 0.380 19.386 19.000 0.009 0.000 1.020 136 A HN 0.869 nan 8.150 nan 0.000 0.489 137 E N 1.114 121.319 120.200 0.008 0.000 2.085 137 E HA -0.176 4.174 4.350 0.000 0.000 0.194 137 E C 2.344 178.947 176.600 0.005 0.000 0.994 137 E CA 1.906 58.310 56.400 0.006 0.000 0.801 137 E CB -0.365 29.338 29.700 0.004 0.000 0.743 137 E HN 0.859 nan 8.360 nan 0.000 0.453 138 S N -0.728 114.975 115.700 0.004 0.000 2.507 138 S HA -0.001 4.470 4.470 0.000 0.000 0.235 138 S C 1.764 176.366 174.600 0.004 0.000 0.988 138 S CA 0.928 59.130 58.200 0.003 0.000 0.944 138 S CB 0.086 63.287 63.200 0.002 0.000 0.762 138 S HN -0.062 nan 8.310 nan 0.000 0.526 139 S N 0.590 116.294 115.700 0.006 0.000 2.593 139 S HA 0.465 4.935 4.470 0.000 0.000 0.236 139 S C 0.133 174.739 174.600 0.009 0.000 0.991 139 S CA -0.587 57.616 58.200 0.006 0.000 0.963 139 S CB 0.001 63.205 63.200 0.006 0.000 0.865 139 S HN 0.482 nan 8.310 nan 0.000 0.488 140 I N 3.332 123.908 120.570 0.010 0.000 2.301 140 I HA 0.186 4.356 4.170 0.000 0.000 0.292 140 I C 0.090 176.212 176.117 0.008 0.000 1.046 140 I CA -0.308 60.999 61.300 0.012 0.000 1.282 140 I CB 0.656 38.662 38.000 0.011 0.000 1.409 140 I HN -0.064 nan 8.210 nan 0.000 0.484 141 K N 6.163 126.568 120.400 0.009 0.000 2.448 141 K HA 0.134 4.454 4.320 0.000 0.000 0.278 141 K C -0.306 176.298 176.600 0.005 0.000 1.009 141 K CA 0.062 56.353 56.287 0.006 0.000 0.995 141 K CB 0.639 33.143 32.500 0.006 0.000 0.917 141 K HN 0.426 nan 8.250 nan 0.000 0.481 142 K N 0.683 121.085 120.400 0.003 0.000 2.156 142 K HA 0.288 4.608 4.320 0.000 0.000 0.254 142 K C 0.181 176.782 176.600 0.002 0.000 0.950 142 K CA -0.594 55.694 56.287 0.002 0.000 0.849 142 K CB 1.802 34.303 32.500 0.001 0.000 1.100 142 K HN 0.704 nan 8.250 nan 0.000 0.434 143 G N 1.607 110.408 108.800 0.002 0.000 2.636 143 G HA2 0.388 4.348 3.960 0.000 0.000 0.246 143 G HA3 0.388 4.348 3.960 0.000 0.000 0.246 143 G C -0.451 174.449 174.900 0.001 0.000 1.216 143 G CA -0.354 44.747 45.100 0.001 0.000 0.854 143 G HN 0.493 nan 8.290 nan 0.000 0.572 144 I N 1.009 121.580 120.570 0.001 0.000 2.569 144 I HA 0.226 4.396 4.170 0.000 0.000 0.290 144 I C -0.722 175.395 176.117 0.000 0.000 1.088 144 I CA -0.934 60.366 61.300 0.000 0.000 1.047 144 I CB 2.148 40.148 38.000 0.000 0.000 1.237 144 I HN 0.413 nan 8.210 nan 0.000 0.421 145 N N 6.743 125.443 118.700 0.000 0.000 2.492 145 N HA 0.631 5.371 4.740 0.000 0.000 0.289 145 N C -0.760 174.750 175.510 -0.000 0.000 1.133 145 N CA -0.489 52.561 53.050 -0.000 0.000 0.961 145 N CB 2.331 40.818 38.487 -0.000 0.000 1.186 145 N HN 0.379 nan 8.380 nan 0.000 0.493 146 I N 0.234 120.804 120.570 -0.000 0.000 2.607 146 I HA 0.329 4.499 4.170 0.000 0.000 0.305 146 I C 0.191 176.308 176.117 -0.000 0.000 0.995 146 I CA -0.728 60.572 61.300 -0.000 0.000 1.148 146 I CB 1.503 39.503 38.000 -0.000 0.000 1.323 146 I HN 0.607 nan 8.210 nan 0.000 0.461 147 E N 0.000 120.200 120.200 -0.000 0.000 2.725 147 E HA 0.000 4.350 4.350 0.000 0.000 0.291 147 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 147 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440