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_C 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 62.091 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 1.696 110.485 108.800 -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 -0.536 174.348 174.900 -0.026 0.000 1.249 34 G CA 0.174 45.261 45.100 -0.022 0.000 0.919 34 G HN 0.608 nan 8.290 nan 0.000 0.486 35 I N 1.490 122.042 120.570 -0.030 0.000 2.571 35 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 35 I C -0.292 175.802 176.117 -0.038 0.000 1.134 35 I CA -0.186 61.093 61.300 -0.036 0.000 1.052 35 I CB 2.247 40.223 38.000 -0.039 0.000 1.237 35 I HN 0.417 nan 8.210 nan 0.000 0.435 36 Q N 6.353 126.128 119.800 -0.041 0.000 2.327 36 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 36 Q C -0.986 174.981 176.000 -0.055 0.000 1.022 36 Q CA -0.801 54.976 55.803 -0.044 0.000 0.773 36 Q CB 2.538 31.251 28.738 -0.041 0.000 1.251 36 Q HN 0.421 nan 8.270 nan 0.000 0.457 37 I N 1.528 122.064 120.570 -0.057 0.000 2.577 37 I HA 0.581 4.751 4.170 -0.000 0.000 0.305 37 I C 0.326 176.401 176.117 -0.070 0.000 0.986 37 I CA -0.556 60.703 61.300 -0.067 0.000 1.189 37 I CB 1.309 39.270 38.000 -0.066 0.000 1.355 37 I HN 0.647 nan 8.210 nan 0.000 0.476 38 S N 2.310 117.955 115.700 -0.092 0.000 2.606 38 S HA 0.805 5.275 4.470 -0.000 0.000 0.290 38 S C -0.717 173.784 174.600 -0.165 0.000 1.103 38 S CA 0.041 58.181 58.200 -0.100 0.000 0.870 38 S CB 1.481 64.624 63.200 -0.095 0.000 1.077 38 S HN 1.624 nan 8.310 nan 0.000 0.448 39 G N 1.876 110.601 108.800 -0.124 0.000 2.351 39 G HA2 0.479 4.439 3.960 -0.000 0.000 0.279 39 G HA3 0.479 4.439 3.960 -0.000 0.000 0.279 39 G C -1.878 173.101 174.900 0.132 0.000 1.297 39 G CA -0.179 44.820 45.100 -0.169 0.000 0.886 39 G HN 1.347 nan 8.290 nan 0.000 0.493 40 K N -1.056 119.588 120.400 0.407 0.000 2.443 40 K HA 0.810 5.130 4.320 -0.000 0.000 0.251 40 K C 0.236 176.959 176.600 0.206 0.000 0.972 40 K CA -0.085 56.363 56.287 0.268 0.000 0.833 40 K CB 2.148 34.788 32.500 0.233 0.000 1.317 40 K HN 2.581 nan 8.250 nan 0.000 0.441 41 G N 0.835 109.720 108.800 0.142 0.000 2.730 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 41 G C -1.234 173.779 174.900 0.187 0.000 1.343 41 G CA -0.491 44.699 45.100 0.150 0.000 0.826 41 G HN 0.732 nan 8.290 nan 0.000 0.582 42 F N 1.922 121.911 119.950 0.066 0.000 2.471 42 F HA 0.723 5.250 4.527 -0.000 0.000 0.365 42 F C 0.781 176.641 175.800 0.100 0.000 1.095 42 F CA -0.074 57.971 58.000 0.076 0.000 1.174 42 F CB 0.560 39.607 39.000 0.077 0.000 1.105 42 F HN 0.556 nan 8.300 nan 0.000 0.535 43 M N 9.416 128.713 119.600 -0.506 0.000 2.663 43 M HA 0.256 4.735 4.480 -0.000 0.000 0.252 43 M C -2.801 173.264 176.300 -0.391 0.000 1.173 43 M CA -1.537 53.541 55.300 -0.371 0.000 0.838 43 M CB 0.777 33.324 32.600 -0.090 0.000 2.811 43 M HN 0.255 nan 8.290 nan 0.000 0.382 44 P HA 0.076 nan 4.420 nan 0.000 0.258 44 P C -0.721 176.377 177.300 -0.337 0.000 1.187 44 P CA 0.195 63.014 63.100 -0.469 0.000 0.767 44 P CB 0.165 31.496 31.700 -0.615 0.000 0.770 45 I N 2.542 122.959 120.570 -0.255 0.000 2.924 45 I HA 0.476 4.646 4.170 -0.000 0.000 0.316 45 I C 0.424 176.425 176.117 -0.193 0.000 1.014 45 I CA -0.298 60.896 61.300 -0.178 0.000 1.106 45 I CB 1.499 39.425 38.000 -0.123 0.000 1.311 45 I HN 0.131 nan 8.210 nan 0.000 0.502 46 S N 3.538 119.154 115.700 -0.139 0.000 2.603 46 S HA 0.639 5.109 4.470 -0.000 0.000 0.274 46 S C -1.072 173.476 174.600 -0.086 0.000 1.168 46 S CA -0.473 57.652 58.200 -0.124 0.000 0.963 46 S CB 0.928 64.047 63.200 -0.134 0.000 1.078 46 S HN 0.300 nan 8.310 nan 0.000 0.477 47 I N 4.835 125.356 120.570 -0.081 0.000 2.389 47 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 47 I C -0.665 175.408 176.117 -0.074 0.000 0.999 47 I CA -0.625 60.632 61.300 -0.073 0.000 1.129 47 I CB 1.327 39.286 38.000 -0.068 0.000 1.288 47 I HN 0.428 nan 8.210 nan 0.000 0.444 48 I N 5.396 125.915 120.570 -0.086 0.000 2.377 48 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 48 I C -0.092 175.946 176.117 -0.132 0.000 0.987 48 I CA -0.449 60.795 61.300 -0.093 0.000 1.185 48 I CB 1.902 39.846 38.000 -0.094 0.000 1.341 48 I HN 0.668 nan 8.210 nan 0.000 0.455 49 E N 4.440 124.581 120.200 -0.097 0.000 2.176 49 E HA 0.645 4.995 4.350 -0.000 0.000 0.267 49 E C -0.559 176.011 176.600 -0.049 0.000 0.893 49 E CA -0.548 55.796 56.400 -0.093 0.000 0.761 49 E CB 1.871 31.543 29.700 -0.047 0.000 1.133 49 E HN 0.798 nan 8.360 nan 0.000 0.409 50 G N 2.452 111.235 108.800 -0.028 0.000 2.887 50 G HA2 0.123 4.083 3.960 -0.000 0.000 0.277 50 G HA3 0.123 4.083 3.960 -0.000 0.000 0.277 50 G C 0.031 175.032 174.900 0.169 0.000 1.346 50 G CA -0.399 44.808 45.100 0.177 0.000 1.058 50 G HN 0.618 nan 8.290 nan 0.000 0.535 51 D N -0.750 119.739 120.400 0.148 0.000 2.149 51 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 51 D C 1.879 178.230 176.300 0.085 0.000 0.972 51 D CA 1.154 55.203 54.000 0.081 0.000 0.835 51 D CB 0.364 41.188 40.800 0.040 0.000 0.966 51 D HN 0.427 nan 8.370 nan 0.000 0.476 52 Q N -0.450 119.415 119.800 0.109 0.000 2.159 52 Q HA 0.078 4.418 4.340 -0.000 0.000 0.217 52 Q C -0.341 175.757 176.000 0.163 0.000 0.818 52 Q CA -0.146 55.699 55.803 0.070 0.000 1.008 52 Q CB 0.962 29.685 28.738 -0.025 0.000 1.148 52 Q HN 0.418 nan 8.270 nan 0.000 0.491 53 H N -2.184 116.885 119.070 -0.000 0.000 2.902 53 H HA 0.502 5.058 4.556 -0.000 0.000 0.297 53 H C -1.529 173.798 175.328 -0.001 0.000 1.406 53 H CA -1.297 54.751 56.048 0.000 0.000 1.134 53 H CB 0.588 30.351 29.762 0.002 0.000 1.833 53 H HN -0.051 nan 8.280 nan 0.000 0.527 54 I N 0.700 121.161 120.570 -0.181 0.000 2.569 54 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 54 I C -0.556 175.412 176.117 -0.249 0.000 1.088 54 I CA -0.628 60.524 61.300 -0.246 0.000 1.047 54 I CB 2.526 40.467 38.000 -0.098 0.000 1.237 54 I HN 0.360 nan 8.210 nan 0.000 0.421 55 K N 4.643 124.884 120.400 -0.265 0.000 2.164 55 K HA 0.787 5.107 4.320 -0.000 0.000 0.258 55 K C -1.519 175.028 176.600 -0.088 0.000 0.951 55 K CA -0.613 55.583 56.287 -0.151 0.000 0.844 55 K CB 2.188 34.600 32.500 -0.147 0.000 1.099 55 K HN 0.337 nan 8.250 nan 0.000 0.435 56 V N 5.235 125.123 119.914 -0.044 0.000 2.525 56 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 56 V C -0.759 175.334 176.094 -0.002 0.000 1.034 56 V CA -0.841 61.440 62.300 -0.032 0.000 0.863 56 V CB 1.580 33.386 31.823 -0.027 0.000 0.999 56 V HN 0.646 nan 8.190 nan 0.000 0.423 57 I N 4.001 124.567 120.570 -0.007 0.000 2.412 57 I HA 0.833 5.003 4.170 -0.000 0.000 0.296 57 I C 0.283 176.418 176.117 0.030 0.000 0.987 57 I CA -0.094 61.227 61.300 0.036 0.000 1.180 57 I CB 1.972 39.994 38.000 0.036 0.000 1.340 57 I HN 0.717 nan 8.210 nan 0.000 0.455 58 A N 5.126 128.016 122.820 0.117 0.000 2.393 58 A HA 0.653 4.973 4.320 -0.000 0.000 0.306 58 A C -1.898 175.888 177.584 0.336 0.000 1.050 58 A CA -0.469 51.645 52.037 0.128 0.000 0.724 58 A CB 0.781 19.835 19.000 0.089 0.000 1.248 58 A HN 0.577 nan 8.150 nan 0.000 0.424 59 W N 2.749 124.047 121.300 -0.004 0.000 2.357 59 W HA 0.512 5.172 4.660 -0.000 0.000 0.317 59 W C -0.338 176.232 176.519 0.086 0.000 1.101 59 W CA -0.690 56.680 57.345 0.042 0.000 1.380 59 W CB 0.793 30.256 29.460 0.005 0.000 1.266 59 W HN 0.448 nan 8.180 nan 0.000 0.419 60 L N 7.115 128.539 121.223 0.334 0.000 2.935 60 L HA 0.231 4.571 4.340 -0.000 0.000 0.243 60 L C -1.858 175.177 176.870 0.275 0.000 1.313 60 L CA -1.580 53.429 54.840 0.281 0.000 0.969 60 L CB 0.103 42.302 42.059 0.232 0.000 1.320 60 L HN -0.016 nan 8.230 nan 0.000 0.511 61 P HA 0.053 nan 4.420 nan 0.000 0.268 61 P C 1.001 178.378 177.300 0.128 0.000 1.205 61 P CA 1.011 64.173 63.100 0.104 0.000 0.771 61 P CB 1.417 33.139 31.700 0.036 0.000 0.858 62 G N 1.235 110.097 108.800 0.104 0.000 2.234 62 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 62 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 62 G C 0.145 175.110 174.900 0.108 0.000 0.987 62 G CA 0.096 45.250 45.100 0.089 0.000 0.625 62 G HN 0.616 nan 8.290 nan 0.000 0.532 63 V N 1.509 121.514 119.914 0.152 0.000 2.649 63 V HA 0.424 4.544 4.120 -0.000 0.000 0.292 63 V C 0.400 176.559 176.094 0.108 0.000 1.055 63 V CA -0.785 61.569 62.300 0.090 0.000 1.023 63 V CB 1.511 33.354 31.823 0.032 0.000 0.992 63 V HN 0.375 nan 8.190 nan 0.000 0.480 64 N N 3.344 122.060 118.700 0.025 0.000 2.444 64 N HA 0.139 4.879 4.740 -0.000 0.000 0.271 64 N C 0.914 176.378 175.510 -0.075 0.000 1.069 64 N CA -0.189 52.886 53.050 0.042 0.000 0.965 64 N CB 1.560 40.064 38.487 0.027 0.000 1.092 64 N HN 0.698 nan 8.380 nan 0.000 0.476 65 K N 2.728 123.134 120.400 0.010 0.000 2.127 65 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 65 K C 0.417 176.943 176.600 -0.123 0.000 1.050 65 K CA 2.003 58.224 56.287 -0.110 0.000 0.929 65 K CB 0.143 32.751 32.500 0.180 0.000 0.715 65 K HN 0.510 nan 8.250 nan 0.000 0.457 66 E N 0.149 120.321 120.200 -0.047 0.000 2.445 66 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 66 E C 0.198 176.765 176.600 -0.055 0.000 1.069 66 E CA 0.492 56.868 56.400 -0.041 0.000 0.871 66 E CB 0.392 30.086 29.700 -0.010 0.000 0.991 66 E HN 0.362 nan 8.360 nan 0.000 0.481 67 D N -0.006 120.344 120.400 -0.084 0.000 2.398 67 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 67 D C 0.084 176.327 176.300 -0.095 0.000 1.094 67 D CA -0.034 53.923 54.000 -0.072 0.000 0.839 67 D CB 0.614 41.379 40.800 -0.058 0.000 0.963 67 D HN 0.225 nan 8.370 nan 0.000 0.506 68 I N 1.411 121.896 120.570 -0.142 0.000 2.396 68 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 68 I C 0.055 176.122 176.117 -0.085 0.000 0.999 68 I CA -0.446 60.766 61.300 -0.148 0.000 1.310 68 I CB 1.563 39.401 38.000 -0.269 0.000 1.404 68 I HN -0.355 nan 8.210 nan 0.000 0.496 69 I N 7.089 127.630 120.570 -0.049 0.000 2.418 69 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 69 I C -0.728 175.382 176.117 -0.012 0.000 1.008 69 I CA -0.415 60.871 61.300 -0.023 0.000 1.104 69 I CB 1.791 39.789 38.000 -0.003 0.000 1.264 69 I HN 0.355 nan 8.210 nan 0.000 0.438 70 L N 7.901 129.117 121.223 -0.012 0.000 2.356 70 L HA 0.602 4.942 4.340 -0.000 0.000 0.277 70 L C -1.134 175.736 176.870 -0.000 0.000 0.996 70 L CA -0.360 54.477 54.840 -0.006 0.000 0.822 70 L CB 1.421 43.475 42.059 -0.007 0.000 1.256 70 L HN 0.776 nan 8.230 nan 0.000 0.413 71 N N 3.580 122.280 118.700 0.001 0.000 2.598 71 N HA 0.803 5.543 4.740 -0.000 0.000 0.263 71 N C -1.613 173.895 175.510 -0.003 0.000 1.254 71 N CA -0.790 52.261 53.050 0.001 0.000 0.863 71 N CB 2.635 41.124 38.487 0.003 0.000 1.586 71 N HN 0.498 nan 8.380 nan 0.000 0.491 72 A N 0.224 123.042 122.820 -0.003 0.000 2.610 72 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 72 A C -1.646 175.935 177.584 -0.005 0.000 1.086 72 A CA -0.736 51.297 52.037 -0.007 0.000 0.677 72 A CB 1.985 20.981 19.000 -0.007 0.000 1.278 72 A HN 0.699 nan 8.150 nan 0.000 0.414 73 V N -0.039 119.870 119.914 -0.007 0.000 3.036 73 V HA 0.611 4.731 4.120 -0.000 0.000 0.288 73 V C 0.771 176.861 176.094 -0.007 0.000 1.407 73 V CA 1.016 63.313 62.300 -0.005 0.000 0.983 73 V CB 1.487 33.307 31.823 -0.005 0.000 1.128 73 V HN 2.993 nan 8.190 nan 0.000 0.439 74 G N 5.132 113.929 108.800 -0.005 0.000 2.620 74 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.315 74 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.315 74 G C 0.392 175.287 174.900 -0.008 0.000 1.179 74 G CA 1.222 46.318 45.100 -0.006 0.000 0.971 74 G HN 1.809 nan 8.290 nan 0.000 0.544 75 D N 1.047 121.440 120.400 -0.012 0.000 2.535 75 D HA 0.310 4.950 4.640 -0.000 0.000 0.229 75 D C 0.718 177.006 176.300 -0.021 0.000 1.238 75 D CA 1.155 55.147 54.000 -0.015 0.000 0.824 75 D CB -0.274 40.517 40.800 -0.015 0.000 1.045 75 D HN 1.039 nan 8.370 nan 0.000 0.500 76 T N -1.084 113.457 114.554 -0.021 0.000 2.881 76 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 76 T C -0.628 174.055 174.700 -0.027 0.000 1.000 76 T CA -0.985 61.097 62.100 -0.029 0.000 0.978 76 T CB 2.285 71.133 68.868 -0.033 0.000 0.997 76 T HN 0.107 nan 8.240 nan 0.000 0.443 77 L N 1.309 122.513 121.223 -0.032 0.000 2.334 77 L HA 0.821 5.161 4.340 -0.000 0.000 0.276 77 L C -0.438 176.409 176.870 -0.038 0.000 1.014 77 L CA -0.592 54.231 54.840 -0.028 0.000 0.815 77 L CB 1.779 43.824 42.059 -0.024 0.000 1.268 77 L HN 0.975 nan 8.230 nan 0.000 0.428 78 E N 4.855 125.037 120.200 -0.029 0.000 2.224 78 E HA 0.523 4.873 4.350 -0.000 0.000 0.265 78 E C -1.751 174.843 176.600 -0.010 0.000 0.878 78 E CA -0.602 55.777 56.400 -0.035 0.000 0.759 78 E CB 1.434 31.114 29.700 -0.033 0.000 1.164 78 E HN 0.723 nan 8.360 nan 0.000 0.414 79 I N 4.979 125.547 120.570 -0.003 0.000 2.382 79 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 79 I C -0.561 175.602 176.117 0.077 0.000 1.007 79 I CA -0.770 60.542 61.300 0.021 0.000 1.142 79 I CB 1.302 39.310 38.000 0.014 0.000 1.289 79 I HN 0.515 nan 8.210 nan 0.000 0.453 80 R N 5.375 125.925 120.500 0.082 0.000 2.575 80 R HA 0.974 5.314 4.340 -0.000 0.000 0.293 80 R C -1.293 175.029 176.300 0.036 0.000 0.983 80 R CA -0.745 55.436 56.100 0.135 0.000 0.887 80 R CB 2.176 32.596 30.300 0.201 0.000 1.184 80 R HN 0.575 nan 8.270 nan 0.000 0.445 81 A N 2.359 125.189 122.820 0.017 0.000 2.588 81 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 81 A C -1.595 175.970 177.584 -0.032 0.000 1.136 81 A CA -1.180 50.840 52.037 -0.029 0.000 0.681 81 A CB 1.762 20.726 19.000 -0.059 0.000 1.282 81 A HN 0.710 nan 8.150 nan 0.000 0.421 82 K N 0.740 121.118 120.400 -0.037 0.000 2.471 82 K HA 0.572 4.892 4.320 -0.000 0.000 0.252 82 K C -1.138 175.455 176.600 -0.012 0.000 0.938 82 K CA -0.622 55.647 56.287 -0.029 0.000 0.796 82 K CB 2.504 34.981 32.500 -0.038 0.000 1.161 82 K HN 0.872 nan 8.250 nan 0.000 0.425 83 R N -0.021 120.483 120.500 0.007 0.000 2.343 83 R HA 0.312 4.652 4.340 -0.000 0.000 0.320 83 R C -0.106 176.203 176.300 0.014 0.000 0.956 83 R CA -0.550 55.563 56.100 0.022 0.000 0.836 83 R CB 1.532 31.861 30.300 0.050 0.000 1.151 83 R HN 0.655 nan 8.270 nan 0.000 0.450 84 S N 3.853 119.560 115.700 0.011 0.000 2.576 84 S HA 0.305 4.775 4.470 -0.000 0.000 0.272 84 S C -1.682 172.923 174.600 0.009 0.000 1.352 84 S CA -0.837 57.366 58.200 0.006 0.000 1.021 84 S CB 0.315 63.518 63.200 0.006 0.000 0.887 84 S HN 0.697 nan 8.310 nan 0.000 0.542 85 P HA 0.390 nan 4.420 nan 0.000 0.282 85 P C -1.066 176.236 177.300 0.003 0.000 1.259 85 P CA -0.956 62.146 63.100 0.003 0.000 0.826 85 P CB 0.197 31.896 31.700 -0.002 0.000 1.064 86 L N 0.830 122.054 121.223 0.002 0.000 2.615 86 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 86 L C 0.925 177.796 176.870 0.002 0.000 1.183 86 L CA 0.366 55.208 54.840 0.003 0.000 0.933 86 L CB -1.057 41.003 42.059 0.002 0.000 1.199 86 L HN 0.351 nan 8.230 nan 0.000 0.487 87 M N 7.079 126.680 119.600 0.003 0.000 2.146 87 M HA 0.558 5.038 4.480 -0.000 0.000 0.357 87 M C -0.533 175.768 176.300 0.003 0.000 1.261 87 M CA -0.515 54.786 55.300 0.002 0.000 1.106 87 M CB 0.537 33.139 32.600 0.002 0.000 1.612 87 M HN 0.533 nan 8.290 nan 0.000 0.470 88 I N 2.722 123.293 120.570 0.002 0.000 2.436 88 I HA 0.592 4.761 4.170 -0.000 0.000 0.289 88 I C 0.051 176.169 176.117 0.002 0.000 1.010 88 I CA -0.767 60.535 61.300 0.003 0.000 1.098 88 I CB 1.775 39.777 38.000 0.004 0.000 1.266 88 I HN 0.829 nan 8.210 nan 0.000 0.434 89 T N 1.389 115.945 114.554 0.002 0.000 2.855 89 T HA 0.004 4.354 4.350 -0.000 0.000 0.322 89 T C 1.173 175.874 174.700 0.002 0.000 1.088 89 T CA 0.750 62.851 62.100 0.002 0.000 1.104 89 T CB 1.009 69.878 68.868 0.002 0.000 0.996 89 T HN 0.959 nan 8.240 nan 0.000 0.549 90 E N 1.923 122.124 120.200 0.001 0.000 2.130 90 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 90 E C 2.188 178.789 176.600 0.002 0.000 0.998 90 E CA 2.078 58.478 56.400 0.001 0.000 0.806 90 E CB -0.900 28.800 29.700 0.001 0.000 0.738 90 E HN 0.652 nan 8.360 nan 0.000 0.459 91 S N 0.141 115.842 115.700 0.002 0.000 2.383 91 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 91 S C 0.476 175.078 174.600 0.003 0.000 1.030 91 S CA 0.859 59.060 58.200 0.002 0.000 1.002 91 S CB -0.437 62.764 63.200 0.002 0.000 0.829 91 S HN 0.520 nan 8.310 nan 0.000 0.467 92 E N 0.582 120.784 120.200 0.004 0.000 2.349 92 E HA 0.512 4.862 4.350 -0.000 0.000 0.262 92 E C -0.516 176.088 176.600 0.007 0.000 1.088 92 E CA -0.480 55.923 56.400 0.006 0.000 0.899 92 E CB 0.586 30.289 29.700 0.006 0.000 1.044 92 E HN 0.350 nan 8.360 nan 0.000 0.420 93 R N 0.764 121.270 120.500 0.010 0.000 2.673 93 R HA 0.419 4.759 4.340 -0.000 0.000 0.281 93 R C -0.737 175.573 176.300 0.018 0.000 0.991 93 R CA -0.638 55.469 56.100 0.011 0.000 0.896 93 R CB 1.228 31.535 30.300 0.011 0.000 1.201 93 R HN 0.436 nan 8.270 nan 0.000 0.457 94 I N 3.595 124.175 120.570 0.017 0.000 2.357 94 I HA 0.010 4.180 4.170 -0.000 0.000 0.300 94 I C 1.338 177.481 176.117 0.043 0.000 1.159 94 I CA 0.212 61.528 61.300 0.027 0.000 1.339 94 I CB 0.250 38.258 38.000 0.012 0.000 1.458 94 I HN 0.679 nan 8.210 nan 0.000 0.577 95 I N 5.929 126.537 120.570 0.063 0.000 2.454 95 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 95 I C 0.150 176.370 176.117 0.172 0.000 1.156 95 I CA 1.292 62.644 61.300 0.087 0.000 1.433 95 I CB 0.073 38.115 38.000 0.070 0.000 1.082 95 I HN 0.549 nan 8.210 nan 0.000 0.432 96 Y N -0.859 119.435 120.300 -0.010 0.000 2.583 96 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 96 Y C -1.113 174.778 175.900 -0.016 0.000 1.185 96 Y CA -1.232 56.861 58.100 -0.012 0.000 1.107 96 Y CB 1.119 39.572 38.460 -0.011 0.000 1.344 96 Y HN -0.227 nan 8.280 nan 0.000 0.463 97 S N 3.681 119.134 115.700 -0.412 0.000 2.563 97 S HA 0.414 4.884 4.470 -0.000 0.000 0.279 97 S C -1.092 173.313 174.600 -0.326 0.000 1.155 97 S CA -0.443 57.633 58.200 -0.207 0.000 0.928 97 S CB 1.249 64.395 63.200 -0.090 0.000 1.107 97 S HN 0.815 nan 8.310 nan 0.000 0.462 98 E N 2.897 123.002 120.200 -0.159 0.000 2.526 98 E HA 0.262 4.612 4.350 -0.000 0.000 0.208 98 E C -0.537 175.987 176.600 -0.127 0.000 0.997 98 E CA -0.040 56.274 56.400 -0.142 0.000 0.961 98 E CB 0.472 30.145 29.700 -0.045 0.000 1.030 98 E HN 0.541 nan 8.360 nan 0.000 0.483 99 I N 3.722 124.231 120.570 -0.101 0.000 2.325 99 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 99 I C -2.016 174.039 176.117 -0.103 0.000 1.019 99 I CA -2.398 58.837 61.300 -0.108 0.000 1.302 99 I CB 0.529 38.494 38.000 -0.059 0.000 1.401 99 I HN -0.141 nan 8.210 nan 0.000 0.485 100 P HA 0.057 nan 4.420 nan 0.000 0.268 100 P C -0.117 177.162 177.300 -0.035 0.000 1.204 100 P CA -0.056 62.998 63.100 -0.077 0.000 0.768 100 P CB 0.869 32.525 31.700 -0.074 0.000 0.842 101 E N 1.244 121.429 120.200 -0.025 0.000 2.190 101 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 101 E C 0.755 177.354 176.600 -0.002 0.000 0.978 101 E CA 0.266 56.657 56.400 -0.014 0.000 0.839 101 E CB -0.101 29.588 29.700 -0.019 0.000 0.787 101 E HN 0.649 nan 8.360 nan 0.000 0.473 102 E N 2.488 122.691 120.200 0.005 0.000 2.760 102 E HA -0.180 4.169 4.350 -0.000 0.000 0.268 102 E C -0.022 176.584 176.600 0.009 0.000 0.935 102 E CA 0.793 57.198 56.400 0.008 0.000 0.960 102 E CB 0.691 30.404 29.700 0.022 0.000 0.931 102 E HN 0.185 nan 8.360 nan 0.000 0.483 103 E N 2.208 122.404 120.200 -0.007 0.000 2.132 103 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 103 E C 0.301 176.887 176.600 -0.024 0.000 0.951 103 E CA 0.184 56.578 56.400 -0.010 0.000 0.843 103 E CB 0.246 29.935 29.700 -0.017 0.000 0.807 103 E HN 0.680 nan 8.360 nan 0.000 0.467 104 E N 2.070 122.237 120.200 -0.055 0.000 2.167 104 E HA 0.256 4.606 4.350 -0.000 0.000 0.284 104 E C -0.753 175.771 176.600 -0.126 0.000 1.016 104 E CA -0.208 56.128 56.400 -0.107 0.000 0.817 104 E CB 0.576 30.183 29.700 -0.154 0.000 1.080 104 E HN 0.194 nan 8.360 nan 0.000 0.397 105 I N 2.316 122.827 120.570 -0.099 0.000 2.865 105 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 105 I C -1.645 174.516 176.117 0.074 0.000 1.140 105 I CA -0.959 60.331 61.300 -0.018 0.000 1.021 105 I CB 2.158 40.204 38.000 0.077 0.000 1.233 105 I HN 0.507 nan 8.210 nan 0.000 0.427 106 Y N 1.078 121.382 120.300 0.007 0.000 2.814 106 Y HA 0.707 5.256 4.550 -0.000 0.000 0.348 106 Y C -1.986 173.907 175.900 -0.012 0.000 1.245 106 Y CA -2.275 55.821 58.100 -0.006 0.000 1.086 106 Y CB 0.943 39.398 38.460 -0.009 0.000 1.373 106 Y HN 0.828 nan 8.280 nan 0.000 0.451 107 R N 0.892 121.382 120.500 -0.017 0.000 2.566 107 R HA 0.605 4.945 4.340 -0.000 0.000 0.271 107 R C -1.453 174.733 176.300 -0.191 0.000 1.071 107 R CA -0.468 55.538 56.100 -0.158 0.000 0.915 107 R CB 2.534 32.794 30.300 -0.067 0.000 1.228 107 R HN 0.984 nan 8.270 nan 0.000 0.449 108 T N 0.048 114.464 114.554 -0.229 0.000 2.797 108 T HA 0.701 5.051 4.350 -0.000 0.000 0.279 108 T C 0.191 174.821 174.700 -0.116 0.000 0.991 108 T CA -0.662 61.339 62.100 -0.164 0.000 0.979 108 T CB 1.198 69.955 68.868 -0.185 0.000 0.943 108 T HN 0.361 nan 8.240 nan 0.000 0.444 109 I N 2.020 122.540 120.570 -0.082 0.000 2.569 109 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 109 I C 0.139 176.223 176.117 -0.055 0.000 1.028 109 I CA -0.993 60.266 61.300 -0.067 0.000 1.082 109 I CB 2.230 40.194 38.000 -0.059 0.000 1.264 109 I HN 0.399 nan 8.210 nan 0.000 0.429 110 K N 6.485 126.855 120.400 -0.050 0.000 2.281 110 K HA 0.523 4.843 4.320 -0.000 0.000 0.272 110 K C -0.848 175.729 176.600 -0.038 0.000 1.048 110 K CA -0.516 55.746 56.287 -0.041 0.000 0.898 110 K CB 1.107 33.584 32.500 -0.038 0.000 1.128 110 K HN 0.502 nan 8.250 nan 0.000 0.460 111 L N 4.829 126.032 121.223 -0.034 0.000 2.439 111 L HA 0.253 4.593 4.340 -0.000 0.000 0.261 111 L C -1.160 175.694 176.870 -0.027 0.000 1.153 111 L CA -1.680 53.140 54.840 -0.032 0.000 0.808 111 L CB 0.561 42.602 42.059 -0.030 0.000 1.126 111 L HN 0.412 nan 8.230 nan 0.000 0.460 112 P HA 0.121 nan 4.420 nan 0.000 0.255 112 P C -0.498 176.793 177.300 -0.015 0.000 1.357 112 P CA 0.363 63.451 63.100 -0.021 0.000 0.839 112 P CB 0.434 32.120 31.700 -0.023 0.000 1.356 113 A N -0.918 121.894 122.820 -0.013 0.000 2.605 113 A HA 0.581 4.901 4.320 -0.000 0.000 0.294 113 A C -0.394 177.187 177.584 -0.006 0.000 1.062 113 A CA -0.454 51.579 52.037 -0.007 0.000 0.682 113 A CB 0.489 19.488 19.000 -0.001 0.000 1.278 113 A HN 0.001 nan 8.150 nan 0.000 0.410 114 T N 0.226 114.779 114.554 -0.002 0.000 2.904 114 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 114 T C 0.491 175.193 174.700 0.004 0.000 1.018 114 T CA 0.114 62.213 62.100 -0.001 0.000 1.075 114 T CB 1.035 69.902 68.868 -0.001 0.000 0.986 114 T HN 1.991 nan 8.240 nan 0.000 0.523 115 V N -1.392 118.524 119.914 0.004 0.000 3.160 115 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 115 V C -1.069 175.031 176.094 0.010 0.000 1.181 115 V CA -1.507 60.799 62.300 0.010 0.000 1.047 115 V CB 1.985 33.815 31.823 0.010 0.000 1.068 115 V HN 0.811 nan 8.190 nan 0.000 0.441 116 K N 1.370 121.779 120.400 0.015 0.000 2.244 116 K HA 0.303 4.623 4.320 -0.000 0.000 0.263 116 K C 0.413 177.021 176.600 0.013 0.000 1.103 116 K CA -0.185 56.109 56.287 0.013 0.000 0.966 116 K CB 1.218 33.727 32.500 0.015 0.000 1.429 116 K HN 0.798 nan 8.250 nan 0.000 0.434 117 E N 1.800 122.005 120.200 0.009 0.000 2.114 117 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 117 E C 1.051 177.657 176.600 0.011 0.000 1.008 117 E CA 1.837 58.242 56.400 0.009 0.000 0.810 117 E CB -0.195 29.508 29.700 0.005 0.000 0.739 117 E HN 0.580 nan 8.360 nan 0.000 0.456 118 E N 0.800 121.006 120.200 0.010 0.000 2.147 118 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 118 E C 0.838 177.446 176.600 0.012 0.000 1.005 118 E CA 1.501 57.906 56.400 0.010 0.000 0.810 118 E CB -0.245 29.460 29.700 0.008 0.000 0.736 118 E HN 0.274 nan 8.360 nan 0.000 0.460 119 N N 0.096 118.805 118.700 0.015 0.000 2.238 119 N HA 0.249 4.989 4.740 -0.000 0.000 0.222 119 N C -0.661 174.864 175.510 0.025 0.000 1.133 119 N CA 0.305 53.366 53.050 0.018 0.000 0.854 119 N CB 0.726 39.224 38.487 0.018 0.000 1.041 119 N HN 0.165 nan 8.380 nan 0.000 0.510 120 A N 0.571 123.405 122.820 0.024 0.000 2.425 120 A HA 0.549 4.869 4.320 -0.000 0.000 0.249 120 A C 0.515 178.118 177.584 0.031 0.000 1.084 120 A CA -0.137 51.918 52.037 0.029 0.000 0.781 120 A CB 0.299 19.312 19.000 0.023 0.000 1.019 120 A HN 0.222 nan 8.150 nan 0.000 0.490 121 S N -0.021 115.702 115.700 0.038 0.000 2.689 121 S HA 0.925 5.395 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 -0.163 58.061 58.200 0.040 0.000 0.973 121 S CB 1.918 65.144 63.200 0.044 0.000 1.121 121 S HN 2.040 nan 8.310 nan 0.000 0.523 122 A N 0.816 123.666 122.820 0.051 0.000 2.565 122 A HA 0.698 5.017 4.320 -0.000 0.000 0.298 122 A C -1.300 176.334 177.584 0.083 0.000 1.062 122 A CA -0.766 51.310 52.037 0.065 0.000 0.723 122 A CB 1.236 20.270 19.000 0.057 0.000 1.282 122 A HN 0.615 nan 8.150 nan 0.000 0.400 123 K N 0.761 121.224 120.400 0.105 0.000 2.375 123 K HA 0.688 5.008 4.320 -0.000 0.000 0.249 123 K C -2.072 174.649 176.600 0.201 0.000 0.942 123 K CA -0.574 55.784 56.287 0.119 0.000 0.806 123 K CB 2.134 34.679 32.500 0.075 0.000 1.227 123 K HN 0.626 nan 8.250 nan 0.000 0.430 124 F N 3.773 123.736 119.950 0.022 0.000 2.716 124 F HA 0.245 4.772 4.527 -0.000 0.000 0.354 124 F C -1.308 174.501 175.800 0.014 0.000 1.168 124 F CA -0.468 57.546 58.000 0.022 0.000 1.045 124 F CB 0.930 39.943 39.000 0.022 0.000 1.311 124 F HN 0.472 nan 8.300 nan 0.000 0.477 125 E N 3.881 123.777 120.200 -0.508 0.000 2.290 125 E HA 0.386 4.735 4.350 -0.000 0.000 0.274 125 E C -0.783 175.524 176.600 -0.488 0.000 0.889 125 E CA -1.086 55.028 56.400 -0.477 0.000 0.760 125 E CB 1.374 30.954 29.700 -0.200 0.000 1.206 125 E HN 0.427 nan 8.360 nan 0.000 0.419 126 N N 1.554 119.981 118.700 -0.456 0.000 2.758 126 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 126 N C 0.721 176.005 175.510 -0.377 0.000 1.076 126 N CA 1.521 54.374 53.050 -0.328 0.000 0.696 126 N CB -1.362 36.991 38.487 -0.224 0.000 0.979 126 N HN 1.190 nan 8.380 nan 0.000 0.550 127 G N -2.543 105.939 108.800 -0.531 0.000 2.175 127 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 127 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 127 G C -0.021 174.821 174.900 -0.097 0.000 0.979 127 G CA 0.564 45.519 45.100 -0.241 0.000 0.663 127 G HN 0.691 nan 8.290 nan 0.000 0.533 128 V N 0.931 120.676 119.914 -0.282 0.000 2.350 128 V HA 0.658 4.777 4.120 -0.000 0.000 0.285 128 V C 0.206 176.431 176.094 0.219 0.000 1.014 128 V CA -0.933 61.402 62.300 0.058 0.000 0.831 128 V CB 1.588 33.432 31.823 0.036 0.000 1.000 128 V HN 0.419 nan 8.190 nan 0.000 0.433 129 L N 5.272 126.761 121.223 0.443 0.000 2.326 129 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 129 L C 0.221 177.218 176.870 0.213 0.000 1.092 129 L CA 0.765 55.847 54.840 0.404 0.000 0.810 129 L CB 1.645 43.875 42.059 0.285 0.000 1.153 129 L HN 0.740 nan 8.230 nan 0.000 0.439 130 S N 4.179 119.974 115.700 0.159 0.000 2.733 130 S HA 0.681 5.150 4.470 -0.000 0.000 0.294 130 S C -0.855 173.791 174.600 0.077 0.000 1.149 130 S CA -0.764 57.495 58.200 0.100 0.000 1.034 130 S CB 1.421 64.672 63.200 0.085 0.000 1.015 130 S HN 0.389 nan 8.310 nan 0.000 0.486 131 V N 4.238 124.182 119.914 0.051 0.000 2.459 131 V HA 0.493 4.612 4.120 -0.000 0.000 0.295 131 V C -0.431 175.677 176.094 0.024 0.000 1.029 131 V CA -0.750 61.573 62.300 0.038 0.000 0.874 131 V CB 1.470 33.308 31.823 0.026 0.000 0.985 131 V HN 0.811 nan 8.190 nan 0.000 0.438 132 I N 6.059 126.653 120.570 0.039 0.000 2.339 132 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 132 I C -0.729 175.419 176.117 0.052 0.000 0.994 132 I CA -0.318 61.014 61.300 0.053 0.000 1.191 132 I CB 1.521 39.578 38.000 0.095 0.000 1.343 132 I HN 0.411 nan 8.210 nan 0.000 0.458 133 L N 8.624 129.871 121.223 0.040 0.000 2.342 133 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 133 L C -2.414 174.504 176.870 0.080 0.000 0.997 133 L CA -1.527 53.338 54.840 0.041 0.000 0.838 133 L CB 1.604 43.669 42.059 0.010 0.000 1.224 133 L HN 0.310 nan 8.230 nan 0.000 0.416 134 P HA 0.110 nan 4.420 nan 0.000 0.271 134 P C -0.612 176.728 177.300 0.067 0.000 1.220 134 P CA -0.419 62.737 63.100 0.092 0.000 0.768 134 P CB 0.585 32.316 31.700 0.052 0.000 0.848 135 K N 2.085 122.532 120.400 0.079 0.000 2.382 135 K HA 0.389 4.709 4.320 -0.000 0.000 0.275 135 K C 0.429 177.047 176.600 0.031 0.000 1.009 135 K CA -0.184 56.133 56.287 0.049 0.000 0.970 135 K CB 0.248 32.781 32.500 0.055 0.000 0.934 135 K HN 0.500 nan 8.250 nan 0.000 0.479 136 A N 2.458 125.290 122.820 0.020 0.000 2.386 136 A HA 0.050 4.370 4.320 -0.000 0.000 0.248 136 A C 0.900 178.491 177.584 0.012 0.000 1.082 136 A CA -0.298 51.746 52.037 0.013 0.000 0.789 136 A CB 0.377 19.383 19.000 0.009 0.000 1.025 136 A HN 0.867 nan 8.150 nan 0.000 0.490 137 E N 1.063 121.268 120.200 0.008 0.000 2.085 137 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 137 E C 2.329 178.932 176.600 0.006 0.000 0.994 137 E CA 1.876 58.280 56.400 0.006 0.000 0.801 137 E CB -0.347 29.356 29.700 0.004 0.000 0.743 137 E HN 0.854 nan 8.360 nan 0.000 0.453 138 S N -0.709 114.994 115.700 0.005 0.000 2.547 138 S HA 0.007 4.476 4.470 -0.000 0.000 0.235 138 S C 1.758 176.360 174.600 0.004 0.000 0.980 138 S CA 0.876 59.078 58.200 0.003 0.000 0.941 138 S CB 0.096 63.297 63.200 0.002 0.000 0.763 138 S HN -0.068 nan 8.310 nan 0.000 0.532 139 S N 0.554 116.257 115.700 0.006 0.000 2.593 139 S HA 0.463 4.933 4.470 -0.000 0.000 0.236 139 S C 0.162 174.767 174.600 0.009 0.000 0.991 139 S CA -0.580 57.623 58.200 0.006 0.000 0.963 139 S CB 0.009 63.212 63.200 0.006 0.000 0.865 139 S HN 0.485 nan 8.310 nan 0.000 0.488 140 I N 3.426 124.002 120.570 0.010 0.000 2.322 140 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 140 I C 0.117 176.239 176.117 0.008 0.000 1.060 140 I CA -0.277 61.030 61.300 0.012 0.000 1.309 140 I CB 0.629 38.635 38.000 0.011 0.000 1.415 140 I HN -0.050 nan 8.210 nan 0.000 0.492 141 K N 6.104 126.509 120.400 0.009 0.000 2.485 141 K HA 0.127 4.447 4.320 -0.000 0.000 0.277 141 K C -0.306 176.297 176.600 0.005 0.000 0.990 141 K CA 0.078 56.369 56.287 0.006 0.000 0.994 141 K CB 0.626 33.130 32.500 0.006 0.000 0.906 141 K HN 0.426 nan 8.250 nan 0.000 0.488 142 K N 0.599 121.001 120.400 0.003 0.000 2.203 142 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 142 K C 0.118 176.720 176.600 0.002 0.000 0.944 142 K CA -0.599 55.690 56.287 0.003 0.000 0.829 142 K CB 1.862 34.363 32.500 0.002 0.000 1.125 142 K HN 0.708 nan 8.250 nan 0.000 0.430 143 G N 1.694 110.495 108.800 0.002 0.000 2.636 143 G HA2 0.381 4.341 3.960 -0.000 0.000 0.246 143 G HA3 0.381 4.341 3.960 -0.000 0.000 0.246 143 G C -0.440 174.461 174.900 0.001 0.000 1.216 143 G CA -0.354 44.747 45.100 0.001 0.000 0.854 143 G HN 0.495 nan 8.290 nan 0.000 0.572 144 I N 1.071 121.641 120.570 0.001 0.000 2.534 144 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 144 I C -0.706 175.412 176.117 0.000 0.000 1.077 144 I CA -0.919 60.381 61.300 0.000 0.000 1.051 144 I CB 2.099 40.099 38.000 0.000 0.000 1.234 144 I HN 0.416 nan 8.210 nan 0.000 0.425 145 N N 6.838 125.538 118.700 0.000 0.000 2.487 145 N HA 0.621 5.361 4.740 -0.000 0.000 0.292 145 N C -0.736 174.774 175.510 -0.000 0.000 1.108 145 N CA -0.488 52.562 53.050 0.000 0.000 0.956 145 N CB 2.335 40.822 38.487 -0.000 0.000 1.176 145 N HN 0.382 nan 8.380 nan 0.000 0.484 146 I N 0.281 120.851 120.570 -0.000 0.000 2.607 146 I HA 0.323 4.493 4.170 -0.000 0.000 0.305 146 I C 0.211 176.328 176.117 -0.000 0.000 0.995 146 I CA -0.714 60.586 61.300 -0.000 0.000 1.148 146 I CB 1.460 39.460 38.000 -0.000 0.000 1.323 146 I HN 0.609 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