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_D 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 1.698 110.487 108.800 -0.019 0.000 2.225 34 G HA2 0.467 4.427 3.960 -0.000 0.000 0.245 34 G HA3 0.467 4.427 3.960 -0.000 0.000 0.245 34 G C -0.536 174.349 174.900 -0.026 0.000 1.249 34 G CA 0.175 45.262 45.100 -0.021 0.000 0.919 34 G HN 0.610 nan 8.290 nan 0.000 0.486 35 I N 1.501 122.053 120.570 -0.030 0.000 2.571 35 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 35 I C -0.299 175.795 176.117 -0.038 0.000 1.134 35 I CA -0.189 61.090 61.300 -0.035 0.000 1.052 35 I CB 2.248 40.225 38.000 -0.039 0.000 1.237 35 I HN 0.418 nan 8.210 nan 0.000 0.435 36 Q N 6.359 126.135 119.800 -0.041 0.000 2.339 36 Q HA 0.602 4.942 4.340 -0.000 0.000 0.268 36 Q C -0.973 174.995 176.000 -0.054 0.000 1.027 36 Q CA -0.803 54.974 55.803 -0.044 0.000 0.759 36 Q CB 2.540 31.253 28.738 -0.041 0.000 1.244 36 Q HN 0.421 nan 8.270 nan 0.000 0.464 37 I N 1.505 122.042 120.570 -0.056 0.000 2.577 37 I HA 0.584 4.753 4.170 -0.000 0.000 0.305 37 I C 0.354 176.429 176.117 -0.069 0.000 0.986 37 I CA -0.534 60.726 61.300 -0.066 0.000 1.189 37 I CB 1.309 39.270 38.000 -0.065 0.000 1.355 37 I HN 0.659 nan 8.210 nan 0.000 0.476 38 S N 2.183 117.829 115.700 -0.089 0.000 2.606 38 S HA 0.779 5.249 4.470 -0.000 0.000 0.290 38 S C -0.734 173.772 174.600 -0.157 0.000 1.103 38 S CA 0.029 58.172 58.200 -0.096 0.000 0.870 38 S CB 1.371 64.516 63.200 -0.092 0.000 1.077 38 S HN 1.644 nan 8.310 nan 0.000 0.448 39 G N 1.884 110.614 108.800 -0.117 0.000 2.351 39 G HA2 0.483 4.443 3.960 -0.000 0.000 0.279 39 G HA3 0.483 4.443 3.960 -0.000 0.000 0.279 39 G C -1.874 173.104 174.900 0.131 0.000 1.297 39 G CA -0.180 44.828 45.100 -0.155 0.000 0.886 39 G HN 1.356 nan 8.290 nan 0.000 0.493 40 K N -1.077 119.563 120.400 0.399 0.000 2.443 40 K HA 0.812 5.132 4.320 -0.000 0.000 0.251 40 K C 0.228 176.948 176.600 0.200 0.000 0.972 40 K CA -0.116 56.328 56.287 0.262 0.000 0.833 40 K CB 2.151 34.789 32.500 0.231 0.000 1.317 40 K HN 2.575 nan 8.250 nan 0.000 0.441 41 G N 0.864 109.747 108.800 0.139 0.000 2.730 41 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 41 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 41 G C -1.183 173.826 174.900 0.182 0.000 1.343 41 G CA -0.503 44.685 45.100 0.147 0.000 0.826 41 G HN 0.727 nan 8.290 nan 0.000 0.582 42 F N 2.268 122.257 119.950 0.065 0.000 2.471 42 F HA 0.702 5.228 4.527 -0.000 0.000 0.365 42 F C 0.796 176.655 175.800 0.099 0.000 1.095 42 F CA 0.011 58.056 58.000 0.075 0.000 1.174 42 F CB 0.499 39.545 39.000 0.076 0.000 1.105 42 F HN 0.555 nan 8.300 nan 0.000 0.535 43 M N 9.532 128.833 119.600 -0.499 0.000 2.483 43 M HA 0.263 4.743 4.480 -0.000 0.000 0.251 43 M C -2.807 173.255 176.300 -0.396 0.000 1.157 43 M CA -1.577 53.501 55.300 -0.370 0.000 0.837 43 M CB 0.845 33.392 32.600 -0.088 0.000 2.535 43 M HN 0.252 nan 8.290 nan 0.000 0.374 44 P HA 0.087 nan 4.420 nan 0.000 0.258 44 P C -0.718 176.376 177.300 -0.343 0.000 1.187 44 P CA 0.147 62.964 63.100 -0.471 0.000 0.767 44 P CB 0.135 31.464 31.700 -0.619 0.000 0.770 45 I N 2.570 122.986 120.570 -0.257 0.000 2.783 45 I HA 0.454 4.623 4.170 -0.000 0.000 0.312 45 I C 0.459 176.460 176.117 -0.193 0.000 0.988 45 I CA -0.226 60.966 61.300 -0.179 0.000 1.182 45 I CB 1.413 39.339 38.000 -0.124 0.000 1.368 45 I HN 0.133 nan 8.210 nan 0.000 0.511 46 S N 3.941 119.557 115.700 -0.140 0.000 2.603 46 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 46 S C -1.028 173.520 174.600 -0.087 0.000 1.168 46 S CA -0.476 57.649 58.200 -0.125 0.000 0.963 46 S CB 0.904 64.024 63.200 -0.134 0.000 1.078 46 S HN 0.302 nan 8.310 nan 0.000 0.477 47 I N 4.866 125.387 120.570 -0.081 0.000 2.389 47 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 47 I C -0.619 175.454 176.117 -0.074 0.000 0.999 47 I CA -0.620 60.636 61.300 -0.073 0.000 1.129 47 I CB 1.288 39.247 38.000 -0.068 0.000 1.288 47 I HN 0.422 nan 8.210 nan 0.000 0.444 48 I N 5.358 125.877 120.570 -0.086 0.000 2.412 48 I HA 0.357 4.527 4.170 -0.000 0.000 0.296 48 I C -0.107 175.932 176.117 -0.129 0.000 0.987 48 I CA -0.474 60.771 61.300 -0.092 0.000 1.180 48 I CB 1.973 39.918 38.000 -0.093 0.000 1.340 48 I HN 0.665 nan 8.210 nan 0.000 0.455 49 E N 4.236 124.378 120.200 -0.097 0.000 2.176 49 E HA 0.636 4.985 4.350 -0.000 0.000 0.267 49 E C -0.608 175.962 176.600 -0.051 0.000 0.893 49 E CA -0.551 55.794 56.400 -0.093 0.000 0.761 49 E CB 1.859 31.530 29.700 -0.048 0.000 1.133 49 E HN 0.798 nan 8.360 nan 0.000 0.409 50 G N 2.441 111.220 108.800 -0.034 0.000 2.753 50 G HA2 0.122 4.082 3.960 -0.000 0.000 0.285 50 G HA3 0.122 4.082 3.960 -0.000 0.000 0.285 50 G C 0.042 175.041 174.900 0.166 0.000 1.344 50 G CA -0.391 44.811 45.100 0.170 0.000 1.050 50 G HN 0.619 nan 8.290 nan 0.000 0.532 51 D N -0.792 119.697 120.400 0.149 0.000 2.149 51 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 51 D C 1.906 178.257 176.300 0.086 0.000 0.972 51 D CA 1.123 55.172 54.000 0.081 0.000 0.835 51 D CB 0.374 41.198 40.800 0.040 0.000 0.966 51 D HN 0.426 nan 8.370 nan 0.000 0.476 52 Q N -0.444 119.422 119.800 0.111 0.000 2.159 52 Q HA 0.078 4.418 4.340 -0.000 0.000 0.217 52 Q C -0.330 175.769 176.000 0.165 0.000 0.818 52 Q CA -0.132 55.714 55.803 0.071 0.000 1.008 52 Q CB 0.981 29.703 28.738 -0.026 0.000 1.148 52 Q HN 0.416 nan 8.270 nan 0.000 0.491 53 H N -2.162 116.907 119.070 -0.000 0.000 2.902 53 H HA 0.506 5.061 4.556 -0.000 0.000 0.297 53 H C -1.507 173.821 175.328 -0.001 0.000 1.406 53 H CA -1.328 54.720 56.048 0.000 0.000 1.134 53 H CB 0.593 30.356 29.762 0.002 0.000 1.833 53 H HN -0.055 nan 8.280 nan 0.000 0.527 54 I N 0.716 121.175 120.570 -0.185 0.000 2.607 54 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 54 I C -0.579 175.393 176.117 -0.242 0.000 1.129 54 I CA -0.614 60.540 61.300 -0.242 0.000 1.042 54 I CB 2.491 40.432 38.000 -0.098 0.000 1.242 54 I HN 0.356 nan 8.210 nan 0.000 0.421 55 K N 4.771 125.016 120.400 -0.258 0.000 2.164 55 K HA 0.783 5.103 4.320 -0.000 0.000 0.258 55 K C -1.504 175.044 176.600 -0.088 0.000 0.951 55 K CA -0.607 55.591 56.287 -0.149 0.000 0.844 55 K CB 2.187 34.600 32.500 -0.145 0.000 1.099 55 K HN 0.338 nan 8.250 nan 0.000 0.435 56 V N 5.291 125.178 119.914 -0.045 0.000 2.525 56 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 56 V C -0.745 175.347 176.094 -0.003 0.000 1.034 56 V CA -0.856 61.425 62.300 -0.033 0.000 0.863 56 V CB 1.600 33.407 31.823 -0.027 0.000 0.999 56 V HN 0.646 nan 8.190 nan 0.000 0.423 57 I N 3.978 124.543 120.570 -0.009 0.000 2.441 57 I HA 0.835 5.005 4.170 -0.000 0.000 0.295 57 I C 0.260 176.393 176.117 0.026 0.000 0.994 57 I CA -0.104 61.216 61.300 0.033 0.000 1.144 57 I CB 1.982 40.001 38.000 0.033 0.000 1.314 57 I HN 0.722 nan 8.210 nan 0.000 0.445 58 A N 5.069 127.958 122.820 0.115 0.000 2.414 58 A HA 0.677 4.997 4.320 -0.000 0.000 0.306 58 A C -1.935 175.850 177.584 0.335 0.000 1.054 58 A CA -0.465 51.648 52.037 0.126 0.000 0.724 58 A CB 0.823 19.877 19.000 0.090 0.000 1.267 58 A HN 0.574 nan 8.150 nan 0.000 0.418 59 W N 2.557 123.857 121.300 -0.000 0.000 2.311 59 W HA 0.541 5.201 4.660 -0.000 0.000 0.317 59 W C -0.386 176.185 176.519 0.087 0.000 1.065 59 W CA -0.707 56.665 57.345 0.045 0.000 1.364 59 W CB 0.901 30.367 29.460 0.010 0.000 1.233 59 W HN 0.447 nan 8.180 nan 0.000 0.409 60 L N 7.128 128.557 121.223 0.343 0.000 2.892 60 L HA 0.236 4.575 4.340 -0.000 0.000 0.251 60 L C -1.918 175.121 176.870 0.282 0.000 1.339 60 L CA -1.596 53.419 54.840 0.291 0.000 0.900 60 L CB 0.218 42.426 42.059 0.248 0.000 1.246 60 L HN -0.004 nan 8.230 nan 0.000 0.524 61 P HA 0.060 nan 4.420 nan 0.000 0.268 61 P C 1.003 178.380 177.300 0.129 0.000 1.205 61 P CA 1.020 64.182 63.100 0.103 0.000 0.771 61 P CB 1.439 33.161 31.700 0.037 0.000 0.858 62 G N 1.249 110.112 108.800 0.105 0.000 2.234 62 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 62 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 62 G C 0.138 175.105 174.900 0.112 0.000 0.987 62 G CA 0.086 45.240 45.100 0.090 0.000 0.625 62 G HN 0.614 nan 8.290 nan 0.000 0.532 63 V N 1.505 121.515 119.914 0.160 0.000 2.649 63 V HA 0.422 4.542 4.120 -0.000 0.000 0.292 63 V C 0.371 176.536 176.094 0.119 0.000 1.055 63 V CA -0.799 61.561 62.300 0.100 0.000 1.023 63 V CB 1.508 33.357 31.823 0.043 0.000 0.992 63 V HN 0.367 nan 8.190 nan 0.000 0.480 64 N N 3.465 122.183 118.700 0.030 0.000 2.422 64 N HA 0.128 4.867 4.740 -0.000 0.000 0.264 64 N C 0.933 176.396 175.510 -0.078 0.000 1.063 64 N CA -0.157 52.917 53.050 0.041 0.000 0.959 64 N CB 1.506 40.009 38.487 0.026 0.000 1.087 64 N HN 0.699 nan 8.380 nan 0.000 0.483 65 K N 2.889 123.287 120.400 -0.004 0.000 2.148 65 K HA -0.255 4.065 4.320 -0.000 0.000 0.213 65 K C 0.428 176.947 176.600 -0.136 0.000 1.050 65 K CA 2.029 58.233 56.287 -0.138 0.000 0.932 65 K CB 0.142 32.744 32.500 0.170 0.000 0.717 65 K HN 0.507 nan 8.250 nan 0.000 0.462 66 E N 0.121 120.289 120.200 -0.053 0.000 2.445 66 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 66 E C 0.243 176.809 176.600 -0.057 0.000 1.069 66 E CA 0.516 56.890 56.400 -0.044 0.000 0.871 66 E CB 0.379 30.072 29.700 -0.012 0.000 0.991 66 E HN 0.367 nan 8.360 nan 0.000 0.481 67 D N 0.022 120.370 120.400 -0.087 0.000 2.398 67 D HA 0.153 4.793 4.640 -0.000 0.000 0.210 67 D C 0.093 176.335 176.300 -0.095 0.000 1.094 67 D CA -0.025 53.932 54.000 -0.073 0.000 0.839 67 D CB 0.606 41.371 40.800 -0.058 0.000 0.963 67 D HN 0.230 nan 8.370 nan 0.000 0.506 68 I N 1.509 121.992 120.570 -0.145 0.000 2.365 68 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 68 I C 0.083 176.147 176.117 -0.087 0.000 1.004 68 I CA -0.419 60.791 61.300 -0.150 0.000 1.311 68 I CB 1.508 39.344 38.000 -0.274 0.000 1.401 68 I HN -0.354 nan 8.210 nan 0.000 0.491 69 I N 7.197 127.737 120.570 -0.050 0.000 2.389 69 I HA 0.387 4.556 4.170 -0.000 0.000 0.288 69 I C -0.666 175.444 176.117 -0.013 0.000 0.999 69 I CA -0.403 60.883 61.300 -0.023 0.000 1.129 69 I CB 1.675 39.673 38.000 -0.003 0.000 1.288 69 I HN 0.362 nan 8.210 nan 0.000 0.444 70 L N 8.015 129.230 121.223 -0.013 0.000 2.349 70 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 70 L C -1.088 175.782 176.870 -0.001 0.000 0.996 70 L CA -0.352 54.484 54.840 -0.007 0.000 0.825 70 L CB 1.356 43.410 42.059 -0.008 0.000 1.243 70 L HN 0.777 nan 8.230 nan 0.000 0.412 71 N N 3.601 122.301 118.700 -0.000 0.000 2.598 71 N HA 0.803 5.543 4.740 -0.000 0.000 0.263 71 N C -1.612 173.896 175.510 -0.004 0.000 1.254 71 N CA -0.792 52.258 53.050 -0.000 0.000 0.863 71 N CB 2.623 41.111 38.487 0.002 0.000 1.586 71 N HN 0.496 nan 8.380 nan 0.000 0.491 72 A N 0.228 123.046 122.820 -0.004 0.000 2.599 72 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 72 A C -1.655 175.926 177.584 -0.005 0.000 1.101 72 A CA -0.731 51.302 52.037 -0.007 0.000 0.674 72 A CB 1.966 20.962 19.000 -0.007 0.000 1.277 72 A HN 0.697 nan 8.150 nan 0.000 0.419 73 V N -0.133 119.776 119.914 -0.008 0.000 3.108 73 V HA 0.607 4.727 4.120 -0.000 0.000 0.287 73 V C 0.808 176.897 176.094 -0.008 0.000 1.436 73 V CA 0.993 63.290 62.300 -0.006 0.000 1.001 73 V CB 1.501 33.321 31.823 -0.005 0.000 1.141 73 V HN 2.985 nan 8.190 nan 0.000 0.443 74 G N 5.042 113.839 108.800 -0.005 0.000 2.677 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.321 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.321 74 G C 0.410 175.305 174.900 -0.008 0.000 1.181 74 G CA 1.269 46.365 45.100 -0.006 0.000 0.965 74 G HN 1.802 nan 8.290 nan 0.000 0.548 75 D N 1.005 121.397 120.400 -0.012 0.000 2.535 75 D HA 0.306 4.945 4.640 -0.000 0.000 0.229 75 D C 0.720 177.007 176.300 -0.021 0.000 1.238 75 D CA 1.164 55.155 54.000 -0.015 0.000 0.824 75 D CB -0.269 40.523 40.800 -0.015 0.000 1.045 75 D HN 1.029 nan 8.370 nan 0.000 0.500 76 T N -1.051 113.490 114.554 -0.022 0.000 2.886 76 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 76 T C -0.629 174.054 174.700 -0.028 0.000 1.012 76 T CA -0.983 61.100 62.100 -0.029 0.000 0.982 76 T CB 2.318 71.166 68.868 -0.034 0.000 1.018 76 T HN 0.107 nan 8.240 nan 0.000 0.451 77 L N 1.231 122.434 121.223 -0.033 0.000 2.334 77 L HA 0.822 5.162 4.340 -0.000 0.000 0.276 77 L C -0.479 176.368 176.870 -0.038 0.000 1.014 77 L CA -0.617 54.206 54.840 -0.028 0.000 0.815 77 L CB 1.827 43.871 42.059 -0.025 0.000 1.268 77 L HN 0.977 nan 8.230 nan 0.000 0.428 78 E N 4.848 125.030 120.200 -0.030 0.000 2.218 78 E HA 0.519 4.869 4.350 -0.000 0.000 0.263 78 E C -1.752 174.841 176.600 -0.010 0.000 0.879 78 E CA -0.582 55.796 56.400 -0.036 0.000 0.762 78 E CB 1.395 31.074 29.700 -0.035 0.000 1.166 78 E HN 0.725 nan 8.360 nan 0.000 0.415 79 I N 5.006 125.574 120.570 -0.004 0.000 2.382 79 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 79 I C -0.548 175.615 176.117 0.076 0.000 1.002 79 I CA -0.767 60.545 61.300 0.021 0.000 1.135 79 I CB 1.314 39.323 38.000 0.014 0.000 1.288 79 I HN 0.519 nan 8.210 nan 0.000 0.448 80 R N 5.398 125.948 120.500 0.083 0.000 2.575 80 R HA 0.968 5.308 4.340 -0.000 0.000 0.293 80 R C -1.334 174.989 176.300 0.039 0.000 0.983 80 R CA -0.747 55.437 56.100 0.139 0.000 0.887 80 R CB 2.127 32.550 30.300 0.204 0.000 1.184 80 R HN 0.575 nan 8.270 nan 0.000 0.445 81 A N 2.466 125.298 122.820 0.019 0.000 2.602 81 A HA 0.730 5.049 4.320 -0.000 0.000 0.290 81 A C -1.572 175.993 177.584 -0.031 0.000 1.114 81 A CA -1.178 50.842 52.037 -0.028 0.000 0.683 81 A CB 1.774 20.740 19.000 -0.056 0.000 1.281 81 A HN 0.713 nan 8.150 nan 0.000 0.416 82 K N 0.813 121.191 120.400 -0.037 0.000 2.471 82 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 82 K C -1.116 175.478 176.600 -0.011 0.000 0.938 82 K CA -0.620 55.650 56.287 -0.029 0.000 0.796 82 K CB 2.483 34.960 32.500 -0.039 0.000 1.161 82 K HN 0.870 nan 8.250 nan 0.000 0.425 83 R N -0.047 120.458 120.500 0.008 0.000 2.387 83 R HA 0.320 4.660 4.340 -0.000 0.000 0.314 83 R C -0.116 176.193 176.300 0.015 0.000 0.958 83 R CA -0.574 55.539 56.100 0.023 0.000 0.846 83 R CB 1.539 31.869 30.300 0.051 0.000 1.147 83 R HN 0.650 nan 8.270 nan 0.000 0.447 84 S N 3.759 119.467 115.700 0.012 0.000 2.579 84 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 84 S C -1.676 172.929 174.600 0.009 0.000 1.345 84 S CA -0.862 57.342 58.200 0.007 0.000 1.031 84 S CB 0.329 63.533 63.200 0.006 0.000 0.892 84 S HN 0.692 nan 8.310 nan 0.000 0.529 85 P HA 0.382 nan 4.420 nan 0.000 0.282 85 P C -1.044 176.258 177.300 0.003 0.000 1.259 85 P CA -0.943 62.159 63.100 0.003 0.000 0.826 85 P CB 0.179 31.877 31.700 -0.002 0.000 1.064 86 L N 0.810 122.034 121.223 0.002 0.000 2.660 86 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 86 L C 0.926 177.798 176.870 0.002 0.000 1.194 86 L CA 0.358 55.200 54.840 0.003 0.000 0.945 86 L CB -1.065 40.995 42.059 0.002 0.000 1.212 86 L HN 0.351 nan 8.230 nan 0.000 0.490 87 M N 7.099 126.701 119.600 0.003 0.000 2.146 87 M HA 0.548 5.028 4.480 -0.000 0.000 0.357 87 M C -0.529 175.773 176.300 0.003 0.000 1.261 87 M CA -0.512 54.790 55.300 0.002 0.000 1.106 87 M CB 0.512 33.113 32.600 0.002 0.000 1.612 87 M HN 0.535 nan 8.290 nan 0.000 0.470 88 I N 2.800 123.371 120.570 0.002 0.000 2.436 88 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 88 I C 0.041 176.160 176.117 0.002 0.000 1.010 88 I CA -0.753 60.548 61.300 0.003 0.000 1.098 88 I CB 1.778 39.780 38.000 0.003 0.000 1.266 88 I HN 0.829 nan 8.210 nan 0.000 0.434 89 T N 1.452 116.007 114.554 0.002 0.000 2.906 89 T HA 0.004 4.354 4.350 -0.000 0.000 0.320 89 T C 1.181 175.882 174.700 0.002 0.000 1.088 89 T CA 0.741 62.842 62.100 0.002 0.000 1.120 89 T CB 1.002 69.871 68.868 0.002 0.000 1.000 89 T HN 0.961 nan 8.240 nan 0.000 0.550 90 E N 2.091 122.292 120.200 0.001 0.000 2.130 90 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 90 E C 2.177 178.778 176.600 0.002 0.000 0.998 90 E CA 2.106 58.506 56.400 0.001 0.000 0.806 90 E CB -0.905 28.795 29.700 0.001 0.000 0.738 90 E HN 0.658 nan 8.360 nan 0.000 0.459 91 S N 0.175 115.876 115.700 0.002 0.000 2.383 91 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 91 S C 0.478 175.080 174.600 0.003 0.000 1.030 91 S CA 0.876 59.077 58.200 0.002 0.000 1.002 91 S CB -0.450 62.751 63.200 0.002 0.000 0.829 91 S HN 0.523 nan 8.310 nan 0.000 0.467 92 E N 0.625 120.827 120.200 0.004 0.000 2.349 92 E HA 0.498 4.848 4.350 -0.000 0.000 0.262 92 E C -0.500 176.104 176.600 0.006 0.000 1.088 92 E CA -0.428 55.975 56.400 0.006 0.000 0.899 92 E CB 0.565 30.269 29.700 0.006 0.000 1.044 92 E HN 0.356 nan 8.360 nan 0.000 0.420 93 R N 0.834 121.339 120.500 0.009 0.000 2.673 93 R HA 0.423 4.763 4.340 -0.000 0.000 0.281 93 R C -0.741 175.569 176.300 0.017 0.000 0.991 93 R CA -0.640 55.466 56.100 0.011 0.000 0.896 93 R CB 1.255 31.562 30.300 0.011 0.000 1.201 93 R HN 0.436 nan 8.270 nan 0.000 0.457 94 I N 3.565 124.144 120.570 0.016 0.000 2.372 94 I HA 0.017 4.187 4.170 -0.000 0.000 0.298 94 I C 1.347 177.489 176.117 0.041 0.000 1.137 94 I CA 0.196 61.511 61.300 0.025 0.000 1.314 94 I CB 0.317 38.323 38.000 0.011 0.000 1.444 94 I HN 0.679 nan 8.210 nan 0.000 0.541 95 I N 6.090 126.697 120.570 0.061 0.000 2.361 95 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 95 I C 0.154 176.372 176.117 0.168 0.000 1.133 95 I CA 1.298 62.650 61.300 0.085 0.000 1.413 95 I CB 0.094 38.136 38.000 0.070 0.000 1.073 95 I HN 0.552 nan 8.210 nan 0.000 0.424 96 Y N -0.872 119.422 120.300 -0.010 0.000 2.573 96 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 96 Y C -1.098 174.792 175.900 -0.015 0.000 1.170 96 Y CA -1.213 56.880 58.100 -0.012 0.000 1.078 96 Y CB 1.155 39.608 38.460 -0.011 0.000 1.341 96 Y HN -0.220 nan 8.280 nan 0.000 0.459 97 S N 3.496 118.931 115.700 -0.442 0.000 2.563 97 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 97 S C -1.131 173.264 174.600 -0.341 0.000 1.155 97 S CA -0.437 57.628 58.200 -0.225 0.000 0.928 97 S CB 1.266 64.407 63.200 -0.098 0.000 1.107 97 S HN 0.820 nan 8.310 nan 0.000 0.462 98 E N 2.815 122.913 120.200 -0.170 0.000 2.526 98 E HA 0.265 4.615 4.350 -0.000 0.000 0.208 98 E C -0.519 176.003 176.600 -0.130 0.000 0.997 98 E CA -0.041 56.270 56.400 -0.148 0.000 0.961 98 E CB 0.482 30.152 29.700 -0.050 0.000 1.030 98 E HN 0.550 nan 8.360 nan 0.000 0.483 99 I N 3.747 124.255 120.570 -0.103 0.000 2.352 99 I HA 0.107 4.277 4.170 -0.000 0.000 0.290 99 I C -2.017 174.038 176.117 -0.102 0.000 1.036 99 I CA -2.337 58.898 61.300 -0.107 0.000 1.336 99 I CB 0.525 38.489 38.000 -0.058 0.000 1.407 99 I HN -0.144 nan 8.210 nan 0.000 0.497 100 P HA 0.066 nan 4.420 nan 0.000 0.268 100 P C -0.116 177.164 177.300 -0.033 0.000 1.204 100 P CA -0.089 62.967 63.100 -0.074 0.000 0.768 100 P CB 0.869 32.528 31.700 -0.069 0.000 0.842 101 E N 1.394 121.580 120.200 -0.024 0.000 2.170 101 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 101 E C 0.763 177.362 176.600 -0.001 0.000 0.981 101 E CA 0.302 56.694 56.400 -0.014 0.000 0.830 101 E CB -0.113 29.576 29.700 -0.019 0.000 0.775 101 E HN 0.651 nan 8.360 nan 0.000 0.470 102 E N 2.446 122.650 120.200 0.005 0.000 2.760 102 E HA -0.185 4.165 4.350 -0.000 0.000 0.268 102 E C -0.025 176.580 176.600 0.009 0.000 0.935 102 E CA 0.809 57.214 56.400 0.008 0.000 0.960 102 E CB 0.661 30.374 29.700 0.021 0.000 0.931 102 E HN 0.191 nan 8.360 nan 0.000 0.483 103 E N 2.172 122.367 120.200 -0.007 0.000 2.132 103 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 103 E C 0.293 176.878 176.600 -0.025 0.000 0.951 103 E CA 0.160 56.554 56.400 -0.011 0.000 0.843 103 E CB 0.259 29.948 29.700 -0.018 0.000 0.807 103 E HN 0.679 nan 8.360 nan 0.000 0.467 104 E N 2.081 122.246 120.200 -0.057 0.000 2.167 104 E HA 0.264 4.614 4.350 -0.000 0.000 0.284 104 E C -0.759 175.761 176.600 -0.132 0.000 1.016 104 E CA -0.216 56.118 56.400 -0.110 0.000 0.817 104 E CB 0.600 30.206 29.700 -0.157 0.000 1.080 104 E HN 0.194 nan 8.360 nan 0.000 0.397 105 I N 2.288 122.794 120.570 -0.107 0.000 2.865 105 I HA 0.641 4.811 4.170 -0.000 0.000 0.302 105 I C -1.669 174.490 176.117 0.070 0.000 1.140 105 I CA -0.966 60.320 61.300 -0.024 0.000 1.021 105 I CB 2.171 40.215 38.000 0.075 0.000 1.233 105 I HN 0.505 nan 8.210 nan 0.000 0.427 106 Y N 1.115 121.418 120.300 0.006 0.000 2.774 106 Y HA 0.705 5.255 4.550 -0.000 0.000 0.346 106 Y C -1.986 173.907 175.900 -0.012 0.000 1.222 106 Y CA -2.270 55.826 58.100 -0.006 0.000 1.088 106 Y CB 0.954 39.409 38.460 -0.009 0.000 1.354 106 Y HN 0.827 nan 8.280 nan 0.000 0.455 107 R N 0.951 121.445 120.500 -0.009 0.000 2.566 107 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 107 R C -1.442 174.749 176.300 -0.181 0.000 1.071 107 R CA -0.493 55.518 56.100 -0.148 0.000 0.915 107 R CB 2.537 32.799 30.300 -0.064 0.000 1.228 107 R HN 0.973 nan 8.270 nan 0.000 0.449 108 T N 0.162 114.584 114.554 -0.221 0.000 2.779 108 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 108 T C 0.213 174.845 174.700 -0.113 0.000 0.987 108 T CA -0.651 61.352 62.100 -0.162 0.000 0.966 108 T CB 1.080 69.837 68.868 -0.185 0.000 0.933 108 T HN 0.359 nan 8.240 nan 0.000 0.442 109 I N 2.225 122.746 120.570 -0.081 0.000 2.474 109 I HA 0.424 4.593 4.170 -0.000 0.000 0.294 109 I C 0.206 176.290 176.117 -0.054 0.000 1.005 109 I CA -0.993 60.267 61.300 -0.066 0.000 1.113 109 I CB 2.168 40.133 38.000 -0.058 0.000 1.289 109 I HN 0.396 nan 8.210 nan 0.000 0.436 110 K N 6.628 126.998 120.400 -0.050 0.000 2.281 110 K HA 0.508 4.828 4.320 -0.000 0.000 0.272 110 K C -0.784 175.794 176.600 -0.037 0.000 1.048 110 K CA -0.494 55.768 56.287 -0.041 0.000 0.898 110 K CB 1.029 33.506 32.500 -0.038 0.000 1.128 110 K HN 0.503 nan 8.250 nan 0.000 0.460 111 L N 4.810 126.013 121.223 -0.033 0.000 2.439 111 L HA 0.241 4.581 4.340 -0.000 0.000 0.261 111 L C -1.165 175.689 176.870 -0.027 0.000 1.153 111 L CA -1.657 53.164 54.840 -0.032 0.000 0.808 111 L CB 0.528 42.569 42.059 -0.029 0.000 1.126 111 L HN 0.413 nan 8.230 nan 0.000 0.460 112 P HA 0.136 nan 4.420 nan 0.000 0.255 112 P C -0.563 176.728 177.300 -0.015 0.000 1.427 112 P CA 0.343 63.430 63.100 -0.021 0.000 0.863 112 P CB 0.417 32.104 31.700 -0.023 0.000 1.444 113 A N -0.913 121.899 122.820 -0.013 0.000 2.599 113 A HA 0.562 4.881 4.320 -0.000 0.000 0.294 113 A C -0.379 177.201 177.584 -0.006 0.000 1.055 113 A CA -0.474 51.559 52.037 -0.007 0.000 0.683 113 A CB 0.391 19.390 19.000 -0.001 0.000 1.278 113 A HN 0.011 nan 8.150 nan 0.000 0.412 114 T N 0.212 114.764 114.554 -0.002 0.000 2.899 114 T HA 0.594 4.944 4.350 -0.000 0.000 0.295 114 T C 0.501 175.204 174.700 0.004 0.000 1.033 114 T CA 0.129 62.228 62.100 -0.001 0.000 1.084 114 T CB 1.018 69.886 68.868 -0.001 0.000 0.979 114 T HN 2.020 nan 8.240 nan 0.000 0.532 115 V N -1.380 118.536 119.914 0.004 0.000 3.160 115 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 115 V C -1.004 175.096 176.094 0.010 0.000 1.181 115 V CA -1.506 60.800 62.300 0.010 0.000 1.047 115 V CB 2.003 33.833 31.823 0.010 0.000 1.068 115 V HN 0.810 nan 8.190 nan 0.000 0.441 116 K N 1.494 121.903 120.400 0.015 0.000 2.184 116 K HA 0.279 4.599 4.320 -0.000 0.000 0.259 116 K C 0.444 177.052 176.600 0.013 0.000 1.119 116 K CA -0.149 56.146 56.287 0.013 0.000 0.991 116 K CB 1.128 33.636 32.500 0.015 0.000 1.522 116 K HN 0.804 nan 8.250 nan 0.000 0.405 117 E N 1.808 122.014 120.200 0.009 0.000 2.114 117 E HA -0.283 4.067 4.350 -0.000 0.000 0.199 117 E C 1.065 177.671 176.600 0.011 0.000 1.008 117 E CA 1.797 58.203 56.400 0.008 0.000 0.810 117 E CB -0.198 29.505 29.700 0.005 0.000 0.739 117 E HN 0.584 nan 8.360 nan 0.000 0.456 118 E N 0.834 121.040 120.200 0.010 0.000 2.147 118 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 118 E C 0.825 177.432 176.600 0.012 0.000 1.005 118 E CA 1.496 57.902 56.400 0.010 0.000 0.810 118 E CB -0.248 29.457 29.700 0.008 0.000 0.736 118 E HN 0.272 nan 8.360 nan 0.000 0.460 119 N N 0.157 118.866 118.700 0.015 0.000 2.238 119 N HA 0.251 4.991 4.740 -0.000 0.000 0.222 119 N C -0.693 174.832 175.510 0.025 0.000 1.133 119 N CA 0.291 53.352 53.050 0.018 0.000 0.854 119 N CB 0.727 39.225 38.487 0.018 0.000 1.041 119 N HN 0.165 nan 8.380 nan 0.000 0.510 120 A N 0.537 123.371 122.820 0.024 0.000 2.425 120 A HA 0.559 4.879 4.320 -0.000 0.000 0.249 120 A C 0.511 178.113 177.584 0.031 0.000 1.084 120 A CA -0.161 51.894 52.037 0.029 0.000 0.781 120 A CB 0.312 19.326 19.000 0.022 0.000 1.019 120 A HN 0.226 nan 8.150 nan 0.000 0.490 121 S N -0.018 115.705 115.700 0.038 0.000 2.689 121 S HA 0.929 5.399 4.470 -0.000 0.000 0.306 121 S C -0.329 174.298 174.600 0.045 0.000 1.104 121 S CA -0.167 58.057 58.200 0.040 0.000 0.973 121 S CB 1.915 65.142 63.200 0.044 0.000 1.121 121 S HN 2.046 nan 8.310 nan 0.000 0.523 122 A N 0.772 123.623 122.820 0.051 0.000 2.565 122 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 122 A C -1.310 176.324 177.584 0.083 0.000 1.062 122 A CA -0.769 51.307 52.037 0.065 0.000 0.723 122 A CB 1.252 20.285 19.000 0.056 0.000 1.282 122 A HN 0.618 nan 8.150 nan 0.000 0.400 123 K N 0.685 121.149 120.400 0.106 0.000 2.375 123 K HA 0.694 5.014 4.320 -0.000 0.000 0.249 123 K C -2.072 174.652 176.600 0.207 0.000 0.942 123 K CA -0.575 55.785 56.287 0.121 0.000 0.806 123 K CB 2.128 34.675 32.500 0.078 0.000 1.227 123 K HN 0.631 nan 8.250 nan 0.000 0.430 124 F N 3.711 123.674 119.950 0.023 0.000 2.716 124 F HA 0.236 4.763 4.527 -0.000 0.000 0.354 124 F C -1.334 174.475 175.800 0.015 0.000 1.168 124 F CA -0.444 57.570 58.000 0.023 0.000 1.045 124 F CB 0.911 39.925 39.000 0.022 0.000 1.311 124 F HN 0.467 nan 8.300 nan 0.000 0.477 125 E N 3.864 123.768 120.200 -0.494 0.000 2.275 125 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 125 E C -0.742 175.570 176.600 -0.481 0.000 0.882 125 E CA -1.065 55.058 56.400 -0.463 0.000 0.758 125 E CB 1.370 30.953 29.700 -0.194 0.000 1.195 125 E HN 0.425 nan 8.360 nan 0.000 0.419 126 N N 1.640 120.066 118.700 -0.457 0.000 2.783 126 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 126 N C 0.706 175.984 175.510 -0.387 0.000 1.089 126 N CA 1.507 54.357 53.050 -0.334 0.000 0.690 126 N CB -1.370 36.980 38.487 -0.227 0.000 0.991 126 N HN 1.197 nan 8.380 nan 0.000 0.552 127 G N -2.460 106.002 108.800 -0.563 0.000 2.166 127 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 127 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 127 G C -0.048 174.783 174.900 -0.115 0.000 0.986 127 G CA 0.528 45.465 45.100 -0.273 0.000 0.683 127 G HN 0.690 nan 8.290 nan 0.000 0.527 128 V N 0.944 120.677 119.914 -0.302 0.000 2.350 128 V HA 0.643 4.763 4.120 -0.000 0.000 0.285 128 V C 0.209 176.429 176.094 0.209 0.000 1.014 128 V CA -0.929 61.402 62.300 0.051 0.000 0.831 128 V CB 1.557 33.401 31.823 0.036 0.000 1.000 128 V HN 0.425 nan 8.190 nan 0.000 0.433 129 L N 5.278 126.769 121.223 0.447 0.000 2.326 129 L HA 0.706 5.046 4.340 -0.000 0.000 0.278 129 L C 0.232 177.232 176.870 0.217 0.000 1.092 129 L CA 0.787 55.876 54.840 0.414 0.000 0.810 129 L CB 1.606 43.843 42.059 0.296 0.000 1.153 129 L HN 0.726 nan 8.230 nan 0.000 0.439 130 S N 4.219 120.016 115.700 0.162 0.000 2.733 130 S HA 0.660 5.130 4.470 -0.000 0.000 0.294 130 S C -0.836 173.811 174.600 0.078 0.000 1.149 130 S CA -0.759 57.502 58.200 0.102 0.000 1.034 130 S CB 1.400 64.651 63.200 0.086 0.000 1.015 130 S HN 0.391 nan 8.310 nan 0.000 0.486 131 V N 4.307 124.253 119.914 0.052 0.000 2.459 131 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 131 V C -0.379 175.730 176.094 0.025 0.000 1.029 131 V CA -0.739 61.584 62.300 0.039 0.000 0.874 131 V CB 1.418 33.256 31.823 0.026 0.000 0.985 131 V HN 0.805 nan 8.190 nan 0.000 0.438 132 I N 6.056 126.650 120.570 0.039 0.000 2.339 132 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 132 I C -0.721 175.427 176.117 0.052 0.000 0.994 132 I CA -0.336 60.996 61.300 0.053 0.000 1.191 132 I CB 1.554 39.611 38.000 0.096 0.000 1.343 132 I HN 0.411 nan 8.210 nan 0.000 0.458 133 L N 8.551 129.798 121.223 0.040 0.000 2.342 133 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 133 L C -2.416 174.502 176.870 0.080 0.000 0.997 133 L CA -1.529 53.336 54.840 0.041 0.000 0.838 133 L CB 1.593 43.658 42.059 0.011 0.000 1.224 133 L HN 0.310 nan 8.230 nan 0.000 0.416 134 P HA 0.108 nan 4.420 nan 0.000 0.271 134 P C -0.622 176.720 177.300 0.069 0.000 1.216 134 P CA -0.415 62.742 63.100 0.094 0.000 0.771 134 P CB 0.589 32.321 31.700 0.053 0.000 0.864 135 K N 2.060 122.509 120.400 0.081 0.000 2.382 135 K HA 0.396 4.715 4.320 -0.000 0.000 0.275 135 K C 0.408 177.027 176.600 0.031 0.000 1.009 135 K CA -0.205 56.112 56.287 0.050 0.000 0.970 135 K CB 0.258 32.792 32.500 0.056 0.000 0.934 135 K HN 0.500 nan 8.250 nan 0.000 0.479 136 A N 2.504 125.336 122.820 0.020 0.000 2.407 136 A HA 0.046 4.366 4.320 -0.000 0.000 0.248 136 A C 0.909 178.500 177.584 0.012 0.000 1.082 136 A CA -0.296 51.749 52.037 0.013 0.000 0.785 136 A CB 0.371 19.377 19.000 0.009 0.000 1.020 136 A HN 0.868 nan 8.150 nan 0.000 0.489 137 E N 1.101 121.306 120.200 0.008 0.000 2.085 137 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 137 E C 2.359 178.962 176.600 0.005 0.000 0.994 137 E CA 1.896 58.300 56.400 0.006 0.000 0.801 137 E CB -0.386 29.317 29.700 0.004 0.000 0.743 137 E HN 0.861 nan 8.360 nan 0.000 0.453 138 S N -0.661 115.042 115.700 0.004 0.000 2.500 138 S HA -0.012 4.458 4.470 -0.000 0.000 0.239 138 S C 1.785 176.387 174.600 0.004 0.000 0.989 138 S CA 1.004 59.206 58.200 0.003 0.000 0.951 138 S CB 0.060 63.261 63.200 0.002 0.000 0.759 138 S HN -0.057 nan 8.310 nan 0.000 0.523 139 S N 0.540 116.244 115.700 0.006 0.000 2.593 139 S HA 0.462 4.931 4.470 -0.000 0.000 0.236 139 S C 0.176 174.781 174.600 0.009 0.000 0.991 139 S CA -0.576 57.627 58.200 0.006 0.000 0.963 139 S CB 0.001 63.204 63.200 0.006 0.000 0.865 139 S HN 0.487 nan 8.310 nan 0.000 0.488 140 I N 3.415 123.991 120.570 0.010 0.000 2.308 140 I HA 0.172 4.342 4.170 -0.000 0.000 0.293 140 I C 0.103 176.225 176.117 0.008 0.000 1.078 140 I CA -0.280 61.027 61.300 0.012 0.000 1.292 140 I CB 0.591 38.598 38.000 0.011 0.000 1.423 140 I HN -0.055 nan 8.210 nan 0.000 0.493 141 K N 6.142 126.547 120.400 0.009 0.000 2.485 141 K HA 0.128 4.448 4.320 -0.000 0.000 0.277 141 K C -0.304 176.299 176.600 0.005 0.000 0.990 141 K CA 0.089 56.379 56.287 0.006 0.000 0.994 141 K CB 0.631 33.135 32.500 0.006 0.000 0.906 141 K HN 0.430 nan 8.250 nan 0.000 0.488 142 K N 0.578 120.980 120.400 0.003 0.000 2.203 142 K HA 0.296 4.616 4.320 -0.000 0.000 0.251 142 K C 0.137 176.738 176.600 0.002 0.000 0.944 142 K CA -0.617 55.671 56.287 0.003 0.000 0.829 142 K CB 1.842 34.343 32.500 0.002 0.000 1.125 142 K HN 0.705 nan 8.250 nan 0.000 0.430 143 G N 1.531 110.332 108.800 0.002 0.000 2.636 143 G HA2 0.385 4.345 3.960 -0.000 0.000 0.246 143 G HA3 0.385 4.345 3.960 -0.000 0.000 0.246 143 G C -0.458 174.443 174.900 0.001 0.000 1.216 143 G CA -0.347 44.754 45.100 0.002 0.000 0.854 143 G HN 0.490 nan 8.290 nan 0.000 0.572 144 I N 1.101 121.672 120.570 0.001 0.000 2.534 144 I HA 0.213 4.382 4.170 -0.000 0.000 0.288 144 I C -0.701 175.417 176.117 0.000 0.000 1.077 144 I CA -0.907 60.394 61.300 0.000 0.000 1.051 144 I CB 2.071 40.071 38.000 0.000 0.000 1.234 144 I HN 0.420 nan 8.210 nan 0.000 0.425 145 N N 6.863 125.563 118.700 0.000 0.000 2.508 145 N HA 0.620 5.359 4.740 -0.000 0.000 0.285 145 N C -0.711 174.799 175.510 -0.000 0.000 1.144 145 N CA -0.465 52.585 53.050 0.000 0.000 0.978 145 N CB 2.265 40.752 38.487 -0.000 0.000 1.180 145 N HN 0.379 nan 8.380 nan 0.000 0.484 146 I N 0.205 120.775 120.570 0.000 0.000 2.707 146 I HA 0.326 4.495 4.170 -0.000 0.000 0.309 146 I C 0.204 176.320 176.117 -0.000 0.000 1.001 146 I CA -0.730 60.570 61.300 -0.000 0.000 1.129 146 I CB 1.497 39.497 38.000 -0.000 0.000 1.308 146 I HN 0.609 nan 8.210 nan 0.000 0.466 147 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