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_G 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 0.000 174.688 174.700 -0.019 0.000 1.109 33 T CA 0.000 62.090 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 1.661 110.450 108.800 -0.019 0.000 2.225 34 G HA2 0.475 4.434 3.960 -0.002 0.000 0.245 34 G HA3 0.475 4.434 3.960 -0.002 0.000 0.245 34 G C -0.543 174.341 174.900 -0.026 0.000 1.249 34 G CA 0.148 45.234 45.100 -0.022 0.000 0.919 34 G HN 0.604 nan 8.290 nan 0.000 0.486 35 I N 1.450 122.002 120.570 -0.030 0.000 2.571 35 I HA 0.209 4.378 4.170 -0.002 0.000 0.286 35 I C -0.310 175.784 176.117 -0.038 0.000 1.134 35 I CA -0.178 61.101 61.300 -0.036 0.000 1.052 35 I CB 2.236 40.212 38.000 -0.039 0.000 1.237 35 I HN 0.416 nan 8.210 nan 0.000 0.435 36 Q N 6.366 126.141 119.800 -0.041 0.000 2.339 36 Q HA 0.597 4.936 4.340 -0.002 0.000 0.268 36 Q C -0.956 175.012 176.000 -0.055 0.000 1.027 36 Q CA -0.801 54.976 55.803 -0.044 0.000 0.759 36 Q CB 2.482 31.195 28.738 -0.042 0.000 1.244 36 Q HN 0.422 nan 8.270 nan 0.000 0.464 37 I N 1.540 122.076 120.570 -0.057 0.000 2.566 37 I HA 0.572 4.740 4.170 -0.002 0.000 0.303 37 I C 0.365 176.439 176.117 -0.071 0.000 0.983 37 I CA -0.517 60.742 61.300 -0.067 0.000 1.235 37 I CB 1.271 39.231 38.000 -0.066 0.000 1.386 37 I HN 0.641 nan 8.210 nan 0.000 0.494 38 S N 2.330 117.975 115.700 -0.092 0.000 2.606 38 S HA 0.797 5.266 4.470 -0.002 0.000 0.290 38 S C -0.722 173.779 174.600 -0.165 0.000 1.103 38 S CA 0.041 58.181 58.200 -0.099 0.000 0.870 38 S CB 1.444 64.587 63.200 -0.095 0.000 1.077 38 S HN 1.630 nan 8.310 nan 0.000 0.448 39 G N 1.860 110.585 108.800 -0.125 0.000 2.351 39 G HA2 0.477 4.436 3.960 -0.002 0.000 0.279 39 G HA3 0.477 4.436 3.960 -0.002 0.000 0.279 39 G C -1.881 173.093 174.900 0.124 0.000 1.297 39 G CA -0.185 44.810 45.100 -0.174 0.000 0.886 39 G HN 1.344 nan 8.290 nan 0.000 0.493 40 K N -1.049 119.591 120.400 0.400 0.000 2.385 40 K HA 0.813 5.131 4.320 -0.002 0.000 0.248 40 K C 0.229 176.953 176.600 0.207 0.000 0.955 40 K CA -0.090 56.359 56.287 0.269 0.000 0.816 40 K CB 2.156 34.800 32.500 0.241 0.000 1.250 40 K HN 2.578 nan 8.250 nan 0.000 0.434 41 G N 0.923 109.809 108.800 0.143 0.000 2.699 41 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.686 41 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.686 41 G C -1.229 173.786 174.900 0.191 0.000 1.301 41 G CA -0.511 44.680 45.100 0.152 0.000 0.816 41 G HN 0.733 nan 8.290 nan 0.000 0.595 42 F N 1.948 121.937 119.950 0.066 0.000 2.472 42 F HA 0.723 5.248 4.527 -0.003 0.000 0.364 42 F C 0.802 176.662 175.800 0.100 0.000 1.090 42 F CA -0.006 58.039 58.000 0.076 0.000 1.188 42 F CB 0.589 39.635 39.000 0.077 0.000 1.105 42 F HN 0.566 nan 8.300 nan 0.000 0.536 43 M N 9.341 128.641 119.600 -0.500 0.000 3.303 43 M HA 0.246 4.724 4.480 -0.002 0.000 0.371 43 M C -2.786 173.285 176.300 -0.382 0.000 1.569 43 M CA -1.501 53.581 55.300 -0.362 0.000 0.694 43 M CB 0.680 33.230 32.600 -0.083 0.000 2.534 43 M HN 0.255 nan 8.290 nan 0.000 0.447 44 P HA 0.057 nan 4.420 nan 0.000 0.256 44 P C -0.700 176.399 177.300 -0.335 0.000 1.173 44 P CA 0.262 63.083 63.100 -0.465 0.000 0.768 44 P CB 0.135 31.471 31.700 -0.606 0.000 0.758 45 I N 2.586 123.004 120.570 -0.254 0.000 2.924 45 I HA 0.470 4.638 4.170 -0.002 0.000 0.316 45 I C 0.460 176.460 176.117 -0.195 0.000 1.014 45 I CA -0.237 60.956 61.300 -0.179 0.000 1.106 45 I CB 1.461 39.386 38.000 -0.124 0.000 1.311 45 I HN 0.137 nan 8.210 nan 0.000 0.502 46 S N 3.540 119.156 115.700 -0.141 0.000 2.592 46 S HA 0.637 5.106 4.470 -0.002 0.000 0.275 46 S C -1.079 173.468 174.600 -0.088 0.000 1.169 46 S CA -0.476 57.648 58.200 -0.127 0.000 0.958 46 S CB 0.942 64.060 63.200 -0.138 0.000 1.095 46 S HN 0.301 nan 8.310 nan 0.000 0.471 47 I N 4.758 125.279 120.570 -0.082 0.000 2.389 47 I HA 0.494 4.663 4.170 -0.002 0.000 0.288 47 I C -0.672 175.400 176.117 -0.075 0.000 0.999 47 I CA -0.625 60.631 61.300 -0.074 0.000 1.129 47 I CB 1.342 39.301 38.000 -0.069 0.000 1.288 47 I HN 0.427 nan 8.210 nan 0.000 0.444 48 I N 5.372 125.890 120.570 -0.087 0.000 2.404 48 I HA 0.352 4.520 4.170 -0.002 0.000 0.293 48 I C -0.109 175.930 176.117 -0.132 0.000 0.992 48 I CA -0.457 60.786 61.300 -0.094 0.000 1.149 48 I CB 1.943 39.887 38.000 -0.094 0.000 1.315 48 I HN 0.668 nan 8.210 nan 0.000 0.446 49 E N 4.415 124.557 120.200 -0.097 0.000 2.176 49 E HA 0.642 4.991 4.350 -0.002 0.000 0.267 49 E C -0.561 176.010 176.600 -0.048 0.000 0.893 49 E CA -0.541 55.803 56.400 -0.092 0.000 0.761 49 E CB 1.871 31.542 29.700 -0.048 0.000 1.133 49 E HN 0.799 nan 8.360 nan 0.000 0.409 50 G N 2.475 111.259 108.800 -0.026 0.000 2.887 50 G HA2 0.123 4.081 3.960 -0.002 0.000 0.277 50 G HA3 0.123 4.081 3.960 -0.002 0.000 0.277 50 G C 0.018 175.016 174.900 0.165 0.000 1.346 50 G CA -0.388 44.815 45.100 0.172 0.000 1.058 50 G HN 0.614 nan 8.290 nan 0.000 0.535 51 D N -0.763 119.725 120.400 0.146 0.000 2.149 51 D HA -0.021 4.617 4.640 -0.002 0.000 0.201 51 D C 1.940 178.292 176.300 0.086 0.000 0.972 51 D CA 1.129 55.177 54.000 0.081 0.000 0.835 51 D CB 0.360 41.184 40.800 0.040 0.000 0.966 51 D HN 0.425 nan 8.370 nan 0.000 0.476 52 Q N -0.449 119.416 119.800 0.109 0.000 2.159 52 Q HA 0.077 4.415 4.340 -0.002 0.000 0.217 52 Q C -0.311 175.787 176.000 0.163 0.000 0.818 52 Q CA -0.117 55.728 55.803 0.070 0.000 1.008 52 Q CB 0.946 29.668 28.738 -0.027 0.000 1.148 52 Q HN 0.423 nan 8.270 nan 0.000 0.491 53 H N -2.188 116.882 119.070 -0.001 0.000 2.902 53 H HA 0.499 5.054 4.556 -0.002 0.000 0.297 53 H C -1.521 173.806 175.328 -0.001 0.000 1.406 53 H CA -1.333 54.715 56.048 -0.000 0.000 1.134 53 H CB 0.575 30.339 29.762 0.002 0.000 1.833 53 H HN -0.058 nan 8.280 nan 0.000 0.527 54 I N 0.765 121.224 120.570 -0.185 0.000 2.569 54 I HA 0.314 4.482 4.170 -0.002 0.000 0.290 54 I C -0.560 175.410 176.117 -0.245 0.000 1.088 54 I CA -0.606 60.548 61.300 -0.243 0.000 1.047 54 I CB 2.440 40.380 38.000 -0.099 0.000 1.237 54 I HN 0.351 nan 8.210 nan 0.000 0.421 55 K N 4.868 125.110 120.400 -0.264 0.000 2.164 55 K HA 0.764 5.083 4.320 -0.002 0.000 0.258 55 K C -1.477 175.070 176.600 -0.089 0.000 0.951 55 K CA -0.593 55.602 56.287 -0.152 0.000 0.844 55 K CB 2.116 34.528 32.500 -0.147 0.000 1.099 55 K HN 0.333 nan 8.250 nan 0.000 0.435 56 V N 5.477 125.364 119.914 -0.046 0.000 2.525 56 V HA 0.397 4.516 4.120 -0.002 0.000 0.299 56 V C -0.691 175.401 176.094 -0.004 0.000 1.034 56 V CA -0.848 61.431 62.300 -0.034 0.000 0.863 56 V CB 1.572 33.378 31.823 -0.028 0.000 0.999 56 V HN 0.650 nan 8.190 nan 0.000 0.423 57 I N 4.046 124.611 120.570 -0.009 0.000 2.412 57 I HA 0.821 4.990 4.170 -0.002 0.000 0.296 57 I C 0.284 176.418 176.117 0.027 0.000 0.987 57 I CA -0.067 61.253 61.300 0.033 0.000 1.180 57 I CB 1.949 39.969 38.000 0.032 0.000 1.340 57 I HN 0.716 nan 8.210 nan 0.000 0.455 58 A N 5.222 128.111 122.820 0.115 0.000 2.414 58 A HA 0.670 4.989 4.320 -0.002 0.000 0.306 58 A C -1.900 175.886 177.584 0.337 0.000 1.054 58 A CA -0.464 51.649 52.037 0.127 0.000 0.724 58 A CB 0.813 19.867 19.000 0.091 0.000 1.267 58 A HN 0.580 nan 8.150 nan 0.000 0.418 59 W N 2.637 123.934 121.300 -0.005 0.000 2.311 59 W HA 0.525 5.183 4.660 -0.003 0.000 0.317 59 W C -0.369 176.200 176.519 0.083 0.000 1.065 59 W CA -0.721 56.649 57.345 0.041 0.000 1.364 59 W CB 0.867 30.329 29.460 0.003 0.000 1.233 59 W HN 0.448 nan 8.180 nan 0.000 0.409 60 L N 7.076 128.497 121.223 0.330 0.000 2.935 60 L HA 0.229 4.568 4.340 -0.002 0.000 0.243 60 L C -1.867 175.165 176.870 0.270 0.000 1.313 60 L CA -1.578 53.428 54.840 0.277 0.000 0.969 60 L CB 0.127 42.322 42.059 0.227 0.000 1.320 60 L HN -0.012 nan 8.230 nan 0.000 0.511 61 P HA 0.038 nan 4.420 nan 0.000 0.266 61 P C 1.007 178.382 177.300 0.124 0.000 1.195 61 P CA 1.075 64.234 63.100 0.098 0.000 0.768 61 P CB 1.354 33.071 31.700 0.028 0.000 0.838 62 G N 1.245 110.107 108.800 0.103 0.000 2.234 62 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 62 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 62 G C 0.135 175.101 174.900 0.111 0.000 0.987 62 G CA 0.074 45.227 45.100 0.089 0.000 0.625 62 G HN 0.617 nan 8.290 nan 0.000 0.532 63 V N 1.425 121.434 119.914 0.159 0.000 2.732 63 V HA 0.432 4.551 4.120 -0.002 0.000 0.297 63 V C 0.381 176.547 176.094 0.121 0.000 1.060 63 V CA -0.804 61.556 62.300 0.098 0.000 1.038 63 V CB 1.523 33.369 31.823 0.038 0.000 1.003 63 V HN 0.365 nan 8.190 nan 0.000 0.481 64 N N 3.318 122.038 118.700 0.033 0.000 2.444 64 N HA 0.138 4.877 4.740 -0.002 0.000 0.271 64 N C 0.916 176.388 175.510 -0.064 0.000 1.069 64 N CA -0.179 52.901 53.050 0.050 0.000 0.965 64 N CB 1.540 40.046 38.487 0.030 0.000 1.092 64 N HN 0.699 nan 8.380 nan 0.000 0.476 65 K N 2.779 123.193 120.400 0.024 0.000 2.127 65 K HA -0.248 4.070 4.320 -0.002 0.000 0.212 65 K C 0.404 176.930 176.600 -0.123 0.000 1.050 65 K CA 2.007 58.227 56.287 -0.113 0.000 0.929 65 K CB 0.155 32.768 32.500 0.189 0.000 0.715 65 K HN 0.506 nan 8.250 nan 0.000 0.457 66 E N 0.111 120.283 120.200 -0.046 0.000 2.445 66 E HA 0.013 4.362 4.350 -0.002 0.000 0.189 66 E C 0.254 176.822 176.600 -0.054 0.000 1.069 66 E CA 0.482 56.858 56.400 -0.040 0.000 0.871 66 E CB 0.408 30.102 29.700 -0.009 0.000 0.991 66 E HN 0.362 nan 8.360 nan 0.000 0.481 67 D N 0.007 120.357 120.400 -0.083 0.000 2.398 67 D HA 0.149 4.788 4.640 -0.002 0.000 0.210 67 D C 0.155 176.399 176.300 -0.094 0.000 1.094 67 D CA -0.024 53.933 54.000 -0.071 0.000 0.839 67 D CB 0.619 41.385 40.800 -0.057 0.000 0.963 67 D HN 0.229 nan 8.370 nan 0.000 0.506 68 I N 1.454 121.937 120.570 -0.145 0.000 2.428 68 I HA 0.246 4.414 4.170 -0.002 0.000 0.289 68 I C 0.117 176.182 176.117 -0.086 0.000 1.019 68 I CA -0.353 60.857 61.300 -0.150 0.000 1.351 68 I CB 1.447 39.285 38.000 -0.270 0.000 1.412 68 I HN -0.350 nan 8.210 nan 0.000 0.513 69 I N 7.106 127.646 120.570 -0.050 0.000 2.418 69 I HA 0.386 4.555 4.170 -0.002 0.000 0.287 69 I C -0.725 175.385 176.117 -0.012 0.000 1.008 69 I CA -0.403 60.883 61.300 -0.023 0.000 1.104 69 I CB 1.777 39.775 38.000 -0.004 0.000 1.264 69 I HN 0.360 nan 8.210 nan 0.000 0.438 70 L N 7.971 129.186 121.223 -0.013 0.000 2.349 70 L HA 0.592 4.931 4.340 -0.002 0.000 0.278 70 L C -1.125 175.744 176.870 -0.001 0.000 0.996 70 L CA -0.343 54.494 54.840 -0.006 0.000 0.825 70 L CB 1.349 43.403 42.059 -0.008 0.000 1.243 70 L HN 0.769 nan 8.230 nan 0.000 0.412 71 N N 3.609 122.310 118.700 0.001 0.000 2.484 71 N HA 0.813 5.552 4.740 -0.002 0.000 0.269 71 N C -1.574 173.934 175.510 -0.003 0.000 1.237 71 N CA -0.789 52.261 53.050 0.001 0.000 0.838 71 N CB 2.663 41.152 38.487 0.003 0.000 1.593 71 N HN 0.484 nan 8.380 nan 0.000 0.485 72 A N 0.260 123.078 122.820 -0.003 0.000 2.602 72 A HA 0.857 5.175 4.320 -0.002 0.000 0.290 72 A C -1.605 175.976 177.584 -0.005 0.000 1.114 72 A CA -0.750 51.283 52.037 -0.007 0.000 0.683 72 A CB 1.996 20.992 19.000 -0.007 0.000 1.281 72 A HN 0.694 nan 8.150 nan 0.000 0.416 73 V N -0.245 119.664 119.914 -0.007 0.000 3.036 73 V HA 0.589 4.707 4.120 -0.002 0.000 0.280 73 V C 0.772 176.862 176.094 -0.007 0.000 1.497 73 V CA 0.955 63.252 62.300 -0.005 0.000 0.982 73 V CB 1.449 33.270 31.823 -0.005 0.000 1.171 73 V HN 2.983 nan 8.190 nan 0.000 0.444 74 G N 5.139 113.936 108.800 -0.005 0.000 2.620 74 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.315 74 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.315 74 G C 0.415 175.310 174.900 -0.008 0.000 1.179 74 G CA 1.276 46.373 45.100 -0.006 0.000 0.971 74 G HN 1.818 nan 8.290 nan 0.000 0.544 75 D N 1.002 121.395 120.400 -0.012 0.000 2.535 75 D HA 0.300 4.939 4.640 -0.002 0.000 0.229 75 D C 0.715 177.003 176.300 -0.021 0.000 1.238 75 D CA 1.172 55.163 54.000 -0.015 0.000 0.824 75 D CB -0.251 40.541 40.800 -0.015 0.000 1.045 75 D HN 1.026 nan 8.370 nan 0.000 0.500 76 T N -0.993 113.548 114.554 -0.021 0.000 2.886 76 T HA 0.583 4.932 4.350 -0.002 0.000 0.292 76 T C -0.631 174.053 174.700 -0.027 0.000 1.012 76 T CA -0.981 61.102 62.100 -0.029 0.000 0.982 76 T CB 2.314 71.162 68.868 -0.033 0.000 1.018 76 T HN 0.103 nan 8.240 nan 0.000 0.451 77 L N 1.265 122.469 121.223 -0.032 0.000 2.334 77 L HA 0.815 5.154 4.340 -0.002 0.000 0.276 77 L C -0.449 176.399 176.870 -0.037 0.000 1.014 77 L CA -0.614 54.210 54.840 -0.028 0.000 0.815 77 L CB 1.791 43.835 42.059 -0.025 0.000 1.268 77 L HN 0.972 nan 8.230 nan 0.000 0.428 78 E N 4.919 125.102 120.200 -0.028 0.000 2.218 78 E HA 0.508 4.856 4.350 -0.002 0.000 0.263 78 E C -1.737 174.858 176.600 -0.008 0.000 0.879 78 E CA -0.573 55.807 56.400 -0.033 0.000 0.762 78 E CB 1.348 31.030 29.700 -0.030 0.000 1.166 78 E HN 0.728 nan 8.360 nan 0.000 0.415 79 I N 5.123 125.693 120.570 -0.001 0.000 2.382 79 I HA 0.423 4.591 4.170 -0.002 0.000 0.286 79 I C -0.528 175.635 176.117 0.076 0.000 1.002 79 I CA -0.779 60.534 61.300 0.021 0.000 1.135 79 I CB 1.250 39.258 38.000 0.014 0.000 1.288 79 I HN 0.509 nan 8.210 nan 0.000 0.448 80 R N 5.408 125.957 120.500 0.082 0.000 2.575 80 R HA 0.967 5.305 4.340 -0.002 0.000 0.293 80 R C -1.284 175.038 176.300 0.036 0.000 0.983 80 R CA -0.748 55.434 56.100 0.137 0.000 0.887 80 R CB 2.129 32.551 30.300 0.202 0.000 1.184 80 R HN 0.569 nan 8.270 nan 0.000 0.445 81 A N 2.448 125.278 122.820 0.017 0.000 2.593 81 A HA 0.726 5.045 4.320 -0.002 0.000 0.290 81 A C -1.556 176.009 177.584 -0.032 0.000 1.126 81 A CA -1.178 50.841 52.037 -0.029 0.000 0.695 81 A CB 1.770 20.737 19.000 -0.056 0.000 1.290 81 A HN 0.713 nan 8.150 nan 0.000 0.414 82 K N 0.829 121.206 120.400 -0.037 0.000 2.471 82 K HA 0.573 4.891 4.320 -0.002 0.000 0.252 82 K C -1.105 175.489 176.600 -0.011 0.000 0.938 82 K CA -0.620 55.649 56.287 -0.029 0.000 0.796 82 K CB 2.485 34.962 32.500 -0.038 0.000 1.161 82 K HN 0.866 nan 8.250 nan 0.000 0.425 83 R N -0.027 120.477 120.500 0.007 0.000 2.387 83 R HA 0.313 4.652 4.340 -0.002 0.000 0.314 83 R C -0.116 176.193 176.300 0.014 0.000 0.958 83 R CA -0.559 55.554 56.100 0.022 0.000 0.846 83 R CB 1.532 31.862 30.300 0.050 0.000 1.147 83 R HN 0.649 nan 8.270 nan 0.000 0.447 84 S N 3.803 119.510 115.700 0.012 0.000 2.584 84 S HA 0.318 4.787 4.470 -0.002 0.000 0.270 84 S C -1.671 172.934 174.600 0.008 0.000 1.346 84 S CA -0.863 57.340 58.200 0.006 0.000 1.018 84 S CB 0.324 63.528 63.200 0.006 0.000 0.899 84 S HN 0.694 nan 8.310 nan 0.000 0.542 85 P HA 0.383 nan 4.420 nan 0.000 0.282 85 P C -1.059 176.242 177.300 0.003 0.000 1.259 85 P CA -0.937 62.164 63.100 0.002 0.000 0.826 85 P CB 0.170 31.868 31.700 -0.002 0.000 1.064 86 L N 0.780 122.004 121.223 0.002 0.000 2.615 86 L HA 0.141 4.479 4.340 -0.002 0.000 0.271 86 L C 0.906 177.777 176.870 0.002 0.000 1.183 86 L CA 0.339 55.180 54.840 0.002 0.000 0.933 86 L CB -1.054 41.006 42.059 0.002 0.000 1.199 86 L HN 0.347 nan 8.230 nan 0.000 0.487 87 M N 7.083 126.685 119.600 0.003 0.000 2.146 87 M HA 0.559 5.037 4.480 -0.002 0.000 0.357 87 M C -0.544 175.758 176.300 0.002 0.000 1.261 87 M CA -0.545 54.756 55.300 0.002 0.000 1.106 87 M CB 0.531 33.132 32.600 0.002 0.000 1.612 87 M HN 0.537 nan 8.290 nan 0.000 0.470 88 I N 2.706 123.277 120.570 0.002 0.000 2.436 88 I HA 0.601 4.770 4.170 -0.002 0.000 0.289 88 I C 0.054 176.172 176.117 0.002 0.000 1.010 88 I CA -0.757 60.545 61.300 0.003 0.000 1.098 88 I CB 1.798 39.800 38.000 0.003 0.000 1.266 88 I HN 0.830 nan 8.210 nan 0.000 0.434 89 T N 1.426 115.982 114.554 0.002 0.000 2.906 89 T HA 0.009 4.358 4.350 -0.002 0.000 0.320 89 T C 1.174 175.875 174.700 0.002 0.000 1.088 89 T CA 0.741 62.842 62.100 0.002 0.000 1.120 89 T CB 1.003 69.871 68.868 0.002 0.000 1.000 89 T HN 0.962 nan 8.240 nan 0.000 0.550 90 E N 2.008 122.209 120.200 0.001 0.000 2.130 90 E HA -0.174 4.174 4.350 -0.002 0.000 0.196 90 E C 2.183 178.784 176.600 0.002 0.000 0.998 90 E CA 2.090 58.491 56.400 0.001 0.000 0.806 90 E CB -0.899 28.802 29.700 0.001 0.000 0.738 90 E HN 0.654 nan 8.360 nan 0.000 0.459 91 S N 0.174 115.875 115.700 0.002 0.000 2.383 91 S HA -0.183 4.285 4.470 -0.002 0.000 0.229 91 S C 0.473 175.075 174.600 0.003 0.000 1.030 91 S CA 0.872 59.073 58.200 0.002 0.000 1.002 91 S CB -0.446 62.755 63.200 0.002 0.000 0.829 91 S HN 0.521 nan 8.310 nan 0.000 0.467 92 E N 0.589 120.791 120.200 0.004 0.000 2.349 92 E HA 0.512 4.861 4.350 -0.002 0.000 0.262 92 E C -0.505 176.099 176.600 0.007 0.000 1.088 92 E CA -0.478 55.925 56.400 0.006 0.000 0.899 92 E CB 0.594 30.298 29.700 0.006 0.000 1.044 92 E HN 0.351 nan 8.360 nan 0.000 0.420 93 R N 0.801 121.307 120.500 0.010 0.000 2.673 93 R HA 0.422 4.760 4.340 -0.002 0.000 0.281 93 R C -0.732 175.578 176.300 0.017 0.000 0.991 93 R CA -0.652 55.455 56.100 0.011 0.000 0.896 93 R CB 1.255 31.561 30.300 0.011 0.000 1.201 93 R HN 0.436 nan 8.270 nan 0.000 0.457 94 I N 3.531 124.111 120.570 0.017 0.000 2.357 94 I HA 0.013 4.182 4.170 -0.002 0.000 0.300 94 I C 1.354 177.497 176.117 0.043 0.000 1.159 94 I CA 0.209 61.525 61.300 0.027 0.000 1.339 94 I CB 0.267 38.275 38.000 0.012 0.000 1.458 94 I HN 0.676 nan 8.210 nan 0.000 0.577 95 I N 5.940 126.548 120.570 0.062 0.000 2.454 95 I HA -0.219 3.949 4.170 -0.002 0.000 0.254 95 I C 0.162 176.381 176.117 0.169 0.000 1.156 95 I CA 1.310 62.661 61.300 0.085 0.000 1.433 95 I CB 0.075 38.115 38.000 0.068 0.000 1.082 95 I HN 0.550 nan 8.210 nan 0.000 0.432 96 Y N -0.905 119.389 120.300 -0.010 0.000 2.573 96 Y HA 0.409 4.958 4.550 -0.002 0.000 0.328 96 Y C -1.098 174.792 175.900 -0.015 0.000 1.170 96 Y CA -1.190 56.903 58.100 -0.012 0.000 1.078 96 Y CB 1.151 39.605 38.460 -0.011 0.000 1.341 96 Y HN -0.226 nan 8.280 nan 0.000 0.459 97 S N 3.539 118.977 115.700 -0.436 0.000 2.570 97 S HA 0.398 4.867 4.470 -0.002 0.000 0.286 97 S C -1.121 173.275 174.600 -0.341 0.000 1.143 97 S CA -0.442 57.622 58.200 -0.227 0.000 0.921 97 S CB 1.245 64.386 63.200 -0.097 0.000 1.108 97 S HN 0.820 nan 8.310 nan 0.000 0.456 98 E N 2.850 122.944 120.200 -0.178 0.000 2.526 98 E HA 0.265 4.614 4.350 -0.002 0.000 0.208 98 E C -0.506 176.014 176.600 -0.133 0.000 0.997 98 E CA -0.035 56.272 56.400 -0.154 0.000 0.961 98 E CB 0.471 30.135 29.700 -0.060 0.000 1.030 98 E HN 0.548 nan 8.360 nan 0.000 0.483 99 I N 3.723 124.229 120.570 -0.106 0.000 2.352 99 I HA 0.108 4.276 4.170 -0.002 0.000 0.290 99 I C -2.017 174.036 176.117 -0.106 0.000 1.036 99 I CA -2.360 58.874 61.300 -0.110 0.000 1.336 99 I CB 0.539 38.502 38.000 -0.061 0.000 1.407 99 I HN -0.143 nan 8.210 nan 0.000 0.497 100 P HA 0.059 nan 4.420 nan 0.000 0.268 100 P C -0.131 177.146 177.300 -0.037 0.000 1.204 100 P CA -0.067 62.985 63.100 -0.080 0.000 0.768 100 P CB 0.862 32.515 31.700 -0.079 0.000 0.842 101 E N 1.281 121.466 120.200 -0.026 0.000 2.170 101 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 101 E C 0.761 177.359 176.600 -0.003 0.000 0.981 101 E CA 0.271 56.662 56.400 -0.015 0.000 0.830 101 E CB -0.099 29.589 29.700 -0.020 0.000 0.775 101 E HN 0.648 nan 8.360 nan 0.000 0.470 102 E N 2.488 122.690 120.200 0.004 0.000 2.760 102 E HA -0.181 4.167 4.350 -0.002 0.000 0.268 102 E C -0.018 176.587 176.600 0.009 0.000 0.935 102 E CA 0.796 57.200 56.400 0.007 0.000 0.960 102 E CB 0.689 30.402 29.700 0.021 0.000 0.931 102 E HN 0.185 nan 8.360 nan 0.000 0.483 103 E N 2.216 122.412 120.200 -0.007 0.000 2.132 103 E HA -0.025 4.323 4.350 -0.002 0.000 0.193 103 E C 0.298 176.884 176.600 -0.024 0.000 0.951 103 E CA 0.174 56.568 56.400 -0.010 0.000 0.843 103 E CB 0.244 29.934 29.700 -0.017 0.000 0.807 103 E HN 0.678 nan 8.360 nan 0.000 0.467 104 E N 2.079 122.246 120.200 -0.054 0.000 2.167 104 E HA 0.250 4.599 4.350 -0.002 0.000 0.284 104 E C -0.751 175.775 176.600 -0.124 0.000 1.016 104 E CA -0.199 56.137 56.400 -0.106 0.000 0.817 104 E CB 0.561 30.170 29.700 -0.153 0.000 1.080 104 E HN 0.195 nan 8.360 nan 0.000 0.397 105 I N 2.365 122.877 120.570 -0.097 0.000 2.865 105 I HA 0.641 4.810 4.170 -0.002 0.000 0.302 105 I C -1.650 174.510 176.117 0.071 0.000 1.140 105 I CA -0.955 60.336 61.300 -0.016 0.000 1.021 105 I CB 2.145 40.192 38.000 0.078 0.000 1.233 105 I HN 0.498 nan 8.210 nan 0.000 0.427 106 Y N 1.156 121.460 120.300 0.007 0.000 2.814 106 Y HA 0.710 5.261 4.550 0.001 0.000 0.348 106 Y C -1.964 173.929 175.900 -0.011 0.000 1.245 106 Y CA -2.283 55.813 58.100 -0.005 0.000 1.086 106 Y CB 0.971 39.426 38.460 -0.008 0.000 1.373 106 Y HN 0.821 nan 8.280 nan 0.000 0.451 107 R N 0.927 121.418 120.500 -0.015 0.000 2.566 107 R HA 0.589 4.927 4.340 -0.002 0.000 0.271 107 R C -1.444 174.743 176.300 -0.189 0.000 1.071 107 R CA -0.463 55.543 56.100 -0.156 0.000 0.915 107 R CB 2.522 32.783 30.300 -0.066 0.000 1.228 107 R HN 0.985 nan 8.270 nan 0.000 0.449 108 T N 0.135 114.552 114.554 -0.230 0.000 2.797 108 T HA 0.696 5.044 4.350 -0.002 0.000 0.279 108 T C 0.233 174.864 174.700 -0.115 0.000 0.991 108 T CA -0.656 61.347 62.100 -0.163 0.000 0.979 108 T CB 1.188 69.946 68.868 -0.182 0.000 0.943 108 T HN 0.362 nan 8.240 nan 0.000 0.444 109 I N 2.095 122.617 120.570 -0.081 0.000 2.509 109 I HA 0.422 4.591 4.170 -0.002 0.000 0.293 109 I C 0.172 176.256 176.117 -0.054 0.000 1.020 109 I CA -0.995 60.265 61.300 -0.067 0.000 1.088 109 I CB 2.203 40.168 38.000 -0.059 0.000 1.267 109 I HN 0.401 nan 8.210 nan 0.000 0.430 110 K N 6.620 126.990 120.400 -0.050 0.000 2.281 110 K HA 0.510 4.829 4.320 -0.002 0.000 0.272 110 K C -0.797 175.781 176.600 -0.038 0.000 1.048 110 K CA -0.496 55.767 56.287 -0.041 0.000 0.898 110 K CB 1.030 33.507 32.500 -0.038 0.000 1.128 110 K HN 0.505 nan 8.250 nan 0.000 0.460 111 L N 4.875 126.077 121.223 -0.033 0.000 2.439 111 L HA 0.242 4.580 4.340 -0.002 0.000 0.261 111 L C -1.138 175.716 176.870 -0.027 0.000 1.153 111 L CA -1.645 53.176 54.840 -0.032 0.000 0.808 111 L CB 0.565 42.606 42.059 -0.030 0.000 1.126 111 L HN 0.413 nan 8.230 nan 0.000 0.460 112 P HA 0.125 nan 4.420 nan 0.000 0.255 112 P C -0.529 176.762 177.300 -0.015 0.000 1.357 112 P CA 0.353 63.440 63.100 -0.021 0.000 0.839 112 P CB 0.436 32.123 31.700 -0.023 0.000 1.356 113 A N -0.877 121.935 122.820 -0.013 0.000 2.605 113 A HA 0.576 4.894 4.320 -0.002 0.000 0.294 113 A C -0.371 177.210 177.584 -0.006 0.000 1.062 113 A CA -0.456 51.577 52.037 -0.007 0.000 0.682 113 A CB 0.477 19.477 19.000 -0.001 0.000 1.278 113 A HN 0.007 nan 8.150 nan 0.000 0.410 114 T N 0.216 114.769 114.554 -0.002 0.000 2.899 114 T HA 0.599 4.948 4.350 -0.002 0.000 0.295 114 T C 0.487 175.189 174.700 0.004 0.000 1.033 114 T CA 0.119 62.218 62.100 -0.001 0.000 1.084 114 T CB 1.028 69.896 68.868 -0.001 0.000 0.979 114 T HN 2.001 nan 8.240 nan 0.000 0.532 115 V N -1.433 118.484 119.914 0.004 0.000 3.160 115 V HA 0.640 4.759 4.120 -0.002 0.000 0.310 115 V C -1.065 175.035 176.094 0.010 0.000 1.181 115 V CA -1.507 60.799 62.300 0.011 0.000 1.047 115 V CB 2.012 33.841 31.823 0.010 0.000 1.068 115 V HN 0.811 nan 8.190 nan 0.000 0.441 116 K N 1.426 121.835 120.400 0.015 0.000 2.231 116 K HA 0.296 4.614 4.320 -0.002 0.000 0.255 116 K C 0.421 177.029 176.600 0.014 0.000 1.108 116 K CA -0.168 56.127 56.287 0.013 0.000 0.997 116 K CB 1.189 33.698 32.500 0.015 0.000 1.549 116 K HN 0.803 nan 8.250 nan 0.000 0.419 117 E N 1.785 121.991 120.200 0.009 0.000 2.114 117 E HA -0.284 4.065 4.350 -0.002 0.000 0.199 117 E C 1.051 177.657 176.600 0.011 0.000 1.008 117 E CA 1.810 58.215 56.400 0.009 0.000 0.810 117 E CB -0.186 29.517 29.700 0.005 0.000 0.739 117 E HN 0.575 nan 8.360 nan 0.000 0.456 118 E N 0.812 121.018 120.200 0.010 0.000 2.147 118 E HA -0.187 4.162 4.350 -0.002 0.000 0.199 118 E C 0.789 177.397 176.600 0.012 0.000 1.005 118 E CA 1.486 57.892 56.400 0.010 0.000 0.810 118 E CB -0.235 29.470 29.700 0.008 0.000 0.736 118 E HN 0.275 nan 8.360 nan 0.000 0.460 119 N N 0.097 118.806 118.700 0.015 0.000 2.238 119 N HA 0.257 4.996 4.740 -0.002 0.000 0.222 119 N C -0.691 174.834 175.510 0.025 0.000 1.133 119 N CA 0.272 53.333 53.050 0.018 0.000 0.854 119 N CB 0.756 39.253 38.487 0.018 0.000 1.041 119 N HN 0.161 nan 8.380 nan 0.000 0.510 120 A N 0.529 123.364 122.820 0.024 0.000 2.407 120 A HA 0.579 4.898 4.320 -0.002 0.000 0.248 120 A C 0.519 178.121 177.584 0.031 0.000 1.082 120 A CA -0.155 51.900 52.037 0.029 0.000 0.785 120 A CB 0.336 19.350 19.000 0.023 0.000 1.020 120 A HN 0.225 nan 8.150 nan 0.000 0.489 121 S N -0.122 115.601 115.700 0.038 0.000 2.726 121 S HA 0.931 5.400 4.470 -0.002 0.000 0.308 121 S C -0.349 174.278 174.600 0.044 0.000 1.115 121 S CA -0.173 58.051 58.200 0.040 0.000 0.965 121 S CB 1.908 65.135 63.200 0.044 0.000 1.145 121 S HN 2.077 nan 8.310 nan 0.000 0.532 122 A N 0.732 123.582 122.820 0.051 0.000 2.547 122 A HA 0.685 5.003 4.320 -0.002 0.000 0.298 122 A C -1.324 176.309 177.584 0.082 0.000 1.062 122 A CA -0.764 51.311 52.037 0.064 0.000 0.748 122 A CB 1.183 20.216 19.000 0.055 0.000 1.288 122 A HN 0.611 nan 8.150 nan 0.000 0.396 123 K N 0.754 121.216 120.400 0.105 0.000 2.318 123 K HA 0.695 5.014 4.320 -0.002 0.000 0.249 123 K C -2.039 174.684 176.600 0.205 0.000 0.942 123 K CA -0.579 55.779 56.287 0.120 0.000 0.808 123 K CB 2.108 34.654 32.500 0.077 0.000 1.189 123 K HN 0.621 nan 8.250 nan 0.000 0.428 124 F N 3.763 123.727 119.950 0.022 0.000 2.610 124 F HA 0.241 4.767 4.527 -0.002 0.000 0.355 124 F C -1.316 174.492 175.800 0.014 0.000 1.140 124 F CA -0.487 57.526 58.000 0.022 0.000 1.037 124 F CB 0.918 39.931 39.000 0.022 0.000 1.287 124 F HN 0.476 nan 8.300 nan 0.000 0.457 125 E N 3.873 123.777 120.200 -0.494 0.000 2.290 125 E HA 0.385 4.733 4.350 -0.002 0.000 0.274 125 E C -0.781 175.532 176.600 -0.478 0.000 0.889 125 E CA -1.070 55.049 56.400 -0.470 0.000 0.760 125 E CB 1.363 30.945 29.700 -0.196 0.000 1.206 125 E HN 0.422 nan 8.360 nan 0.000 0.419 126 N N 1.602 120.028 118.700 -0.456 0.000 2.758 126 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 126 N C 0.714 175.996 175.510 -0.379 0.000 1.076 126 N CA 1.525 54.377 53.050 -0.329 0.000 0.696 126 N CB -1.369 36.985 38.487 -0.222 0.000 0.979 126 N HN 1.196 nan 8.380 nan 0.000 0.550 127 G N -2.485 105.987 108.800 -0.547 0.000 2.166 127 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 127 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 127 G C -0.039 174.811 174.900 -0.084 0.000 0.986 127 G CA 0.554 45.501 45.100 -0.256 0.000 0.683 127 G HN 0.711 nan 8.290 nan 0.000 0.527 128 V N 0.890 120.653 119.914 -0.253 0.000 2.376 128 V HA 0.639 4.757 4.120 -0.002 0.000 0.287 128 V C 0.203 176.436 176.094 0.232 0.000 1.015 128 V CA -0.951 61.397 62.300 0.080 0.000 0.834 128 V CB 1.571 33.426 31.823 0.054 0.000 1.001 128 V HN 0.414 nan 8.190 nan 0.000 0.428 129 L N 5.219 126.711 121.223 0.447 0.000 2.326 129 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 129 L C 0.253 177.251 176.870 0.212 0.000 1.092 129 L CA 0.812 55.891 54.840 0.398 0.000 0.810 129 L CB 1.553 43.775 42.059 0.273 0.000 1.153 129 L HN 0.733 nan 8.230 nan 0.000 0.439 130 S N 4.274 120.069 115.700 0.158 0.000 2.733 130 S HA 0.648 5.116 4.470 -0.002 0.000 0.294 130 S C -0.816 173.830 174.600 0.077 0.000 1.149 130 S CA -0.761 57.499 58.200 0.100 0.000 1.034 130 S CB 1.367 64.618 63.200 0.086 0.000 1.015 130 S HN 0.385 nan 8.310 nan 0.000 0.486 131 V N 4.306 124.251 119.914 0.051 0.000 2.435 131 V HA 0.493 4.611 4.120 -0.002 0.000 0.290 131 V C -0.363 175.745 176.094 0.023 0.000 1.030 131 V CA -0.736 61.586 62.300 0.038 0.000 0.881 131 V CB 1.405 33.243 31.823 0.025 0.000 0.983 131 V HN 0.802 nan 8.190 nan 0.000 0.445 132 I N 6.067 126.660 120.570 0.038 0.000 2.339 132 I HA 0.436 4.604 4.170 -0.002 0.000 0.290 132 I C -0.738 175.410 176.117 0.051 0.000 0.994 132 I CA -0.317 61.014 61.300 0.052 0.000 1.191 132 I CB 1.541 39.599 38.000 0.095 0.000 1.343 132 I HN 0.414 nan 8.210 nan 0.000 0.458 133 L N 8.632 129.879 121.223 0.039 0.000 2.316 133 L HA 0.442 4.781 4.340 -0.002 0.000 0.280 133 L C -2.405 174.513 176.870 0.080 0.000 1.006 133 L CA -1.543 53.322 54.840 0.041 0.000 0.836 133 L CB 1.520 43.585 42.059 0.010 0.000 1.221 133 L HN 0.306 nan 8.230 nan 0.000 0.418 134 P HA 0.110 nan 4.420 nan 0.000 0.271 134 P C -0.608 176.733 177.300 0.068 0.000 1.220 134 P CA -0.436 62.721 63.100 0.093 0.000 0.768 134 P CB 0.592 32.323 31.700 0.052 0.000 0.848 135 K N 2.094 122.542 120.400 0.080 0.000 2.382 135 K HA 0.380 4.699 4.320 -0.002 0.000 0.275 135 K C 0.424 177.042 176.600 0.031 0.000 1.009 135 K CA -0.171 56.146 56.287 0.050 0.000 0.970 135 K CB 0.234 32.767 32.500 0.055 0.000 0.934 135 K HN 0.502 nan 8.250 nan 0.000 0.479 136 A N 2.484 125.316 122.820 0.020 0.000 2.386 136 A HA 0.050 4.369 4.320 -0.002 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 0.789 136 A CB 0.380 19.385 19.000 0.009 0.000 1.025 136 A HN 0.869 nan 8.150 nan 0.000 0.490 137 E N 1.057 121.262 120.200 0.008 0.000 2.085 137 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 137 E C 2.364 178.967 176.600 0.005 0.000 0.994 137 E CA 1.891 58.294 56.400 0.006 0.000 0.801 137 E CB -0.379 29.323 29.700 0.004 0.000 0.743 137 E HN 0.859 nan 8.360 nan 0.000 0.453 138 S N -0.634 115.069 115.700 0.004 0.000 2.500 138 S HA -0.014 4.454 4.470 -0.002 0.000 0.239 138 S C 1.790 176.392 174.600 0.004 0.000 0.989 138 S CA 1.003 59.205 58.200 0.003 0.000 0.951 138 S CB 0.055 63.256 63.200 0.002 0.000 0.759 138 S HN -0.058 nan 8.310 nan 0.000 0.523 139 S N 0.622 116.326 115.700 0.006 0.000 2.593 139 S HA 0.461 4.930 4.470 -0.002 0.000 0.236 139 S C 0.154 174.760 174.600 0.009 0.000 0.991 139 S CA -0.569 57.635 58.200 0.006 0.000 0.963 139 S CB -0.017 63.187 63.200 0.006 0.000 0.865 139 S HN 0.484 nan 8.310 nan 0.000 0.488 140 I N 3.332 123.908 120.570 0.010 0.000 2.291 140 I HA 0.186 4.354 4.170 -0.002 0.000 0.292 140 I C 0.092 176.214 176.117 0.008 0.000 1.064 140 I CA -0.312 60.995 61.300 0.012 0.000 1.269 140 I CB 0.652 38.658 38.000 0.011 0.000 1.418 140 I HN -0.061 nan 8.210 nan 0.000 0.485 141 K N 6.156 126.561 120.400 0.009 0.000 2.489 141 K HA 0.126 4.445 4.320 -0.002 0.000 0.278 141 K C -0.302 176.301 176.600 0.005 0.000 1.000 141 K CA 0.098 56.389 56.287 0.006 0.000 1.012 141 K CB 0.633 33.137 32.500 0.006 0.000 0.903 141 K HN 0.429 nan 8.250 nan 0.000 0.485 142 K N 0.682 121.084 120.400 0.003 0.000 2.203 142 K HA 0.288 4.607 4.320 -0.002 0.000 0.251 142 K C 0.167 176.768 176.600 0.002 0.000 0.944 142 K CA -0.612 55.676 56.287 0.003 0.000 0.829 142 K CB 1.828 34.329 32.500 0.002 0.000 1.125 142 K HN 0.702 nan 8.250 nan 0.000 0.430 143 G N 1.627 110.428 108.800 0.002 0.000 2.636 143 G HA2 0.381 4.340 3.960 -0.002 0.000 0.246 143 G HA3 0.381 4.340 3.960 -0.002 0.000 0.246 143 G C -0.444 174.456 174.900 0.001 0.000 1.216 143 G CA -0.334 44.767 45.100 0.001 0.000 0.854 143 G HN 0.494 nan 8.290 nan 0.000 0.572 144 I N 1.032 121.603 120.570 0.001 0.000 2.534 144 I HA 0.221 4.390 4.170 -0.002 0.000 0.288 144 I C -0.746 175.372 176.117 0.000 0.000 1.077 144 I CA -0.933 60.367 61.300 0.000 0.000 1.051 144 I CB 2.150 40.150 38.000 0.000 0.000 1.234 144 I HN 0.410 nan 8.210 nan 0.000 0.425 145 N N 6.790 125.490 118.700 0.000 0.000 2.487 145 N HA 0.625 5.363 4.740 -0.002 0.000 0.292 145 N C -0.744 174.766 175.510 -0.000 0.000 1.108 145 N CA -0.486 52.564 53.050 0.000 0.000 0.956 145 N CB 2.318 40.805 38.487 -0.000 0.000 1.176 145 N HN 0.382 nan 8.380 nan 0.000 0.484 146 I N 0.267 120.837 120.570 -0.000 0.000 2.607 146 I HA 0.326 4.494 4.170 -0.002 0.000 0.305 146 I C 0.232 176.349 176.117 -0.000 0.000 0.995 146 I CA -0.720 60.580 61.300 -0.000 0.000 1.148 146 I CB 1.440 39.440 38.000 -0.000 0.000 1.323 146 I HN 0.604 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 4.349 4.350 -0.002 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