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_F 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 -0.020 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 1.712 110.500 108.800 -0.019 0.000 2.225 34 G HA2 0.463 4.423 3.960 0.000 0.000 0.245 34 G HA3 0.463 4.423 3.960 0.000 0.000 0.245 34 G C -0.533 174.351 174.900 -0.026 0.000 1.249 34 G CA 0.183 45.270 45.100 -0.022 0.000 0.919 34 G HN 0.609 nan 8.290 nan 0.000 0.486 35 I N 1.504 122.056 120.570 -0.030 0.000 2.534 35 I HA 0.215 4.385 4.170 0.000 0.000 0.286 35 I C -0.285 175.809 176.117 -0.038 0.000 1.094 35 I CA -0.180 61.098 61.300 -0.036 0.000 1.055 35 I CB 2.245 40.222 38.000 -0.040 0.000 1.225 35 I HN 0.417 nan 8.210 nan 0.000 0.435 36 Q N 6.344 126.119 119.800 -0.042 0.000 2.339 36 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 36 Q C -0.981 174.986 176.000 -0.055 0.000 1.027 36 Q CA -0.798 54.978 55.803 -0.045 0.000 0.759 36 Q CB 2.512 31.225 28.738 -0.042 0.000 1.244 36 Q HN 0.422 nan 8.270 nan 0.000 0.464 37 I N 1.564 122.100 120.570 -0.057 0.000 2.577 37 I HA 0.575 4.745 4.170 0.000 0.000 0.305 37 I C 0.340 176.415 176.117 -0.070 0.000 0.986 37 I CA -0.523 60.737 61.300 -0.068 0.000 1.189 37 I CB 1.284 39.244 38.000 -0.066 0.000 1.355 37 I HN 0.646 nan 8.210 nan 0.000 0.476 38 S N 2.353 117.998 115.700 -0.092 0.000 2.606 38 S HA 0.806 5.276 4.470 0.000 0.000 0.290 38 S C -0.717 173.785 174.600 -0.164 0.000 1.103 38 S CA 0.030 58.171 58.200 -0.099 0.000 0.870 38 S CB 1.487 64.630 63.200 -0.095 0.000 1.077 38 S HN 1.621 nan 8.310 nan 0.000 0.448 39 G N 1.812 110.539 108.800 -0.122 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 -1.888 173.090 174.900 0.129 0.000 1.297 39 G CA -0.191 44.810 45.100 -0.166 0.000 0.886 39 G HN 1.340 nan 8.290 nan 0.000 0.493 40 K N -1.084 119.557 120.400 0.402 0.000 2.443 40 K HA 0.816 5.136 4.320 0.000 0.000 0.251 40 K C 0.223 176.947 176.600 0.206 0.000 0.972 40 K CA -0.124 56.323 56.287 0.267 0.000 0.833 40 K CB 2.159 34.801 32.500 0.237 0.000 1.317 40 K HN 2.577 nan 8.250 nan 0.000 0.441 41 G N 0.851 109.737 108.800 0.144 0.000 2.730 41 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 41 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 41 G C -1.216 173.800 174.900 0.193 0.000 1.343 41 G CA -0.510 44.682 45.100 0.153 0.000 0.826 41 G HN 0.731 nan 8.290 nan 0.000 0.582 42 F N 2.259 122.248 119.950 0.066 0.000 2.471 42 F HA 0.717 5.244 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 -0.071 57.974 58.000 0.075 0.000 1.174 42 F CB 0.551 39.597 39.000 0.077 0.000 1.105 42 F HN 0.555 nan 8.300 nan 0.000 0.535 43 M N 9.454 128.761 119.600 -0.488 0.000 3.044 43 M HA 0.258 4.738 4.480 0.000 0.000 0.344 43 M C -2.786 173.279 176.300 -0.392 0.000 1.524 43 M CA -1.559 53.520 55.300 -0.367 0.000 0.682 43 M CB 0.729 33.277 32.600 -0.086 0.000 2.220 43 M HN 0.252 nan 8.290 nan 0.000 0.421 44 P HA 0.059 nan 4.420 nan 0.000 0.256 44 P C -0.666 176.425 177.300 -0.348 0.000 1.173 44 P CA 0.236 63.049 63.100 -0.478 0.000 0.768 44 P CB 0.122 31.442 31.700 -0.634 0.000 0.758 45 I N 2.547 122.961 120.570 -0.260 0.000 2.918 45 I HA 0.474 4.644 4.170 0.000 0.000 0.316 45 I C 0.484 176.482 176.117 -0.198 0.000 1.001 45 I CA -0.255 60.935 61.300 -0.183 0.000 1.142 45 I CB 1.370 39.295 38.000 -0.125 0.000 1.356 45 I HN 0.138 nan 8.210 nan 0.000 0.524 46 S N 3.180 118.795 115.700 -0.141 0.000 2.592 46 S HA 0.623 5.093 4.470 0.000 0.000 0.275 46 S C -1.094 173.453 174.600 -0.088 0.000 1.169 46 S CA -0.480 57.644 58.200 -0.126 0.000 0.958 46 S CB 0.859 63.976 63.200 -0.138 0.000 1.095 46 S HN 0.300 nan 8.310 nan 0.000 0.471 47 I N 4.835 125.356 120.570 -0.082 0.000 2.389 47 I HA 0.494 4.664 4.170 0.000 0.000 0.288 47 I C -0.626 175.447 176.117 -0.074 0.000 0.999 47 I CA -0.630 60.625 61.300 -0.074 0.000 1.129 47 I CB 1.299 39.257 38.000 -0.069 0.000 1.288 47 I HN 0.426 nan 8.210 nan 0.000 0.444 48 I N 5.390 125.908 120.570 -0.087 0.000 2.377 48 I HA 0.350 4.520 4.170 0.000 0.000 0.293 48 I C -0.088 175.950 176.117 -0.133 0.000 0.987 48 I CA -0.452 60.792 61.300 -0.093 0.000 1.185 48 I CB 1.946 39.892 38.000 -0.091 0.000 1.341 48 I HN 0.670 nan 8.210 nan 0.000 0.455 49 E N 4.330 124.471 120.200 -0.098 0.000 2.176 49 E HA 0.643 4.993 4.350 0.000 0.000 0.267 49 E C -0.583 175.986 176.600 -0.052 0.000 0.893 49 E CA -0.550 55.792 56.400 -0.096 0.000 0.761 49 E CB 1.886 31.555 29.700 -0.050 0.000 1.133 49 E HN 0.797 nan 8.360 nan 0.000 0.409 50 G N 2.448 111.227 108.800 -0.035 0.000 2.887 50 G HA2 0.125 4.085 3.960 0.000 0.000 0.277 50 G HA3 0.125 4.085 3.960 0.000 0.000 0.277 50 G C 0.017 175.018 174.900 0.168 0.000 1.346 50 G CA -0.395 44.811 45.100 0.177 0.000 1.058 50 G HN 0.617 nan 8.290 nan 0.000 0.535 51 D N -0.774 119.716 120.400 0.150 0.000 2.149 51 D HA -0.022 4.619 4.640 0.000 0.000 0.201 51 D C 1.909 178.262 176.300 0.088 0.000 0.972 51 D CA 1.139 55.188 54.000 0.083 0.000 0.835 51 D CB 0.368 41.192 40.800 0.041 0.000 0.966 51 D HN 0.425 nan 8.370 nan 0.000 0.476 52 Q N -0.472 119.397 119.800 0.116 0.000 2.159 52 Q HA 0.078 4.418 4.340 0.000 0.000 0.217 52 Q C -0.331 175.772 176.000 0.171 0.000 0.818 52 Q CA -0.133 55.715 55.803 0.076 0.000 1.008 52 Q CB 0.969 29.695 28.738 -0.021 0.000 1.148 52 Q HN 0.419 nan 8.270 nan 0.000 0.491 53 H N -2.180 116.890 119.070 -0.000 0.000 2.902 53 H HA 0.503 5.059 4.556 0.000 0.000 0.297 53 H C -1.510 173.818 175.328 -0.001 0.000 1.406 53 H CA -1.331 54.717 56.048 0.000 0.000 1.134 53 H CB 0.591 30.355 29.762 0.002 0.000 1.833 53 H HN -0.056 nan 8.280 nan 0.000 0.527 54 I N 0.767 121.217 120.570 -0.199 0.000 2.569 54 I HA 0.311 4.481 4.170 0.000 0.000 0.290 54 I C -0.571 175.398 176.117 -0.246 0.000 1.088 54 I CA -0.600 60.548 61.300 -0.253 0.000 1.047 54 I CB 2.442 40.379 38.000 -0.105 0.000 1.237 54 I HN 0.346 nan 8.210 nan 0.000 0.421 55 K N 4.890 125.130 120.400 -0.265 0.000 2.164 55 K HA 0.769 5.089 4.320 0.000 0.000 0.258 55 K C -1.469 175.078 176.600 -0.089 0.000 0.951 55 K CA -0.595 55.602 56.287 -0.151 0.000 0.844 55 K CB 2.129 34.543 32.500 -0.143 0.000 1.099 55 K HN 0.334 nan 8.250 nan 0.000 0.435 56 V N 5.416 125.303 119.914 -0.045 0.000 2.525 56 V HA 0.402 4.522 4.120 0.000 0.000 0.299 56 V C -0.721 175.372 176.094 -0.003 0.000 1.034 56 V CA -0.867 61.414 62.300 -0.033 0.000 0.863 56 V CB 1.589 33.395 31.823 -0.027 0.000 0.999 56 V HN 0.644 nan 8.190 nan 0.000 0.423 57 I N 4.002 124.566 120.570 -0.008 0.000 2.441 57 I HA 0.827 4.997 4.170 0.000 0.000 0.295 57 I C 0.266 176.400 176.117 0.028 0.000 0.994 57 I CA -0.091 61.229 61.300 0.034 0.000 1.144 57 I CB 1.973 39.994 38.000 0.035 0.000 1.314 57 I HN 0.721 nan 8.210 nan 0.000 0.445 58 A N 5.171 128.062 122.820 0.117 0.000 2.393 58 A HA 0.671 4.991 4.320 0.000 0.000 0.306 58 A C -1.905 175.886 177.584 0.344 0.000 1.050 58 A CA -0.470 51.644 52.037 0.128 0.000 0.724 58 A CB 0.792 19.845 19.000 0.089 0.000 1.248 58 A HN 0.572 nan 8.150 nan 0.000 0.424 59 W N 2.642 123.939 121.300 -0.005 0.000 2.357 59 W HA 0.528 5.188 4.660 0.000 0.000 0.317 59 W C -0.361 176.208 176.519 0.083 0.000 1.101 59 W CA -0.702 56.667 57.345 0.041 0.000 1.380 59 W CB 0.842 30.302 29.460 0.002 0.000 1.266 59 W HN 0.447 nan 8.180 nan 0.000 0.419 60 L N 7.109 128.534 121.223 0.338 0.000 2.892 60 L HA 0.232 4.572 4.340 0.000 0.000 0.251 60 L C -1.904 175.134 176.870 0.280 0.000 1.339 60 L CA -1.597 53.413 54.840 0.283 0.000 0.900 60 L CB 0.194 42.388 42.059 0.224 0.000 1.246 60 L HN -0.008 nan 8.230 nan 0.000 0.524 61 P HA 0.055 nan 4.420 nan 0.000 0.268 61 P C 1.011 178.389 177.300 0.130 0.000 1.205 61 P CA 1.027 64.191 63.100 0.107 0.000 0.771 61 P CB 1.418 33.142 31.700 0.039 0.000 0.858 62 G N 1.283 110.147 108.800 0.107 0.000 2.245 62 G HA2 -0.247 3.713 3.960 0.000 0.000 0.264 62 G HA3 -0.247 3.713 3.960 0.000 0.000 0.264 62 G C 0.155 175.121 174.900 0.111 0.000 0.985 62 G CA 0.101 45.256 45.100 0.091 0.000 0.625 62 G HN 0.615 nan 8.290 nan 0.000 0.536 63 V N 1.512 121.518 119.914 0.154 0.000 2.649 63 V HA 0.408 4.528 4.120 0.000 0.000 0.292 63 V C 0.418 176.575 176.094 0.104 0.000 1.055 63 V CA -0.767 61.586 62.300 0.089 0.000 1.023 63 V CB 1.492 33.331 31.823 0.026 0.000 0.992 63 V HN 0.375 nan 8.190 nan 0.000 0.480 64 N N 3.432 122.146 118.700 0.023 0.000 2.444 64 N HA 0.129 4.869 4.740 0.000 0.000 0.271 64 N C 0.922 176.386 175.510 -0.077 0.000 1.069 64 N CA -0.168 52.905 53.050 0.039 0.000 0.965 64 N CB 1.528 40.030 38.487 0.026 0.000 1.092 64 N HN 0.700 nan 8.380 nan 0.000 0.476 65 K N 2.870 123.270 120.400 0.000 0.000 2.117 65 K HA -0.255 4.065 4.320 0.000 0.000 0.215 65 K C 0.441 176.967 176.600 -0.123 0.000 1.053 65 K CA 2.041 58.257 56.287 -0.118 0.000 0.935 65 K CB 0.123 32.726 32.500 0.172 0.000 0.719 65 K HN 0.510 nan 8.250 nan 0.000 0.460 66 E N 0.165 120.337 120.200 -0.046 0.000 2.463 66 E HA 0.006 4.356 4.350 0.000 0.000 0.191 66 E C 0.229 176.797 176.600 -0.053 0.000 1.083 66 E CA 0.538 56.914 56.400 -0.039 0.000 0.872 66 E CB 0.347 30.041 29.700 -0.010 0.000 0.966 66 E HN 0.374 nan 8.360 nan 0.000 0.491 67 D N -0.022 120.329 120.400 -0.082 0.000 2.398 67 D HA 0.155 4.795 4.640 0.000 0.000 0.210 67 D C 0.110 176.355 176.300 -0.092 0.000 1.094 67 D CA -0.048 53.910 54.000 -0.070 0.000 0.839 67 D CB 0.611 41.377 40.800 -0.057 0.000 0.963 67 D HN 0.229 nan 8.370 nan 0.000 0.506 68 I N 1.515 122.001 120.570 -0.140 0.000 2.365 68 I HA 0.250 4.420 4.170 0.000 0.000 0.291 68 I C 0.092 176.159 176.117 -0.083 0.000 1.004 68 I CA -0.370 60.843 61.300 -0.145 0.000 1.311 68 I CB 1.439 39.281 38.000 -0.263 0.000 1.401 68 I HN -0.350 nan 8.210 nan 0.000 0.491 69 I N 7.197 127.738 120.570 -0.048 0.000 2.418 69 I HA 0.383 4.554 4.170 0.000 0.000 0.287 69 I C -0.677 175.433 176.117 -0.012 0.000 1.008 69 I CA -0.394 60.892 61.300 -0.022 0.000 1.104 69 I CB 1.707 39.706 38.000 -0.003 0.000 1.264 69 I HN 0.363 nan 8.210 nan 0.000 0.438 70 L N 7.983 129.199 121.223 -0.012 0.000 2.356 70 L HA 0.598 4.938 4.340 0.000 0.000 0.277 70 L C -1.092 175.778 176.870 -0.000 0.000 0.996 70 L CA -0.353 54.484 54.840 -0.005 0.000 0.822 70 L CB 1.362 43.417 42.059 -0.007 0.000 1.256 70 L HN 0.774 nan 8.230 nan 0.000 0.413 71 N N 3.595 122.296 118.700 0.001 0.000 2.504 71 N HA 0.793 5.533 4.740 0.000 0.000 0.268 71 N C -1.609 173.899 175.510 -0.003 0.000 1.184 71 N CA -0.790 52.260 53.050 0.001 0.000 0.875 71 N CB 2.605 41.093 38.487 0.003 0.000 1.630 71 N HN 0.491 nan 8.380 nan 0.000 0.486 72 A N 0.313 123.131 122.820 -0.003 0.000 2.602 72 A HA 0.852 5.173 4.320 0.000 0.000 0.290 72 A C -1.619 175.962 177.584 -0.005 0.000 1.114 72 A CA -0.754 51.279 52.037 -0.007 0.000 0.683 72 A CB 2.035 21.031 19.000 -0.007 0.000 1.281 72 A HN 0.675 nan 8.150 nan 0.000 0.416 73 V N -0.092 119.818 119.914 -0.007 0.000 3.036 73 V HA 0.608 4.728 4.120 0.000 0.000 0.288 73 V C 0.780 176.870 176.094 -0.007 0.000 1.407 73 V CA 1.027 63.323 62.300 -0.005 0.000 0.983 73 V CB 1.481 33.301 31.823 -0.005 0.000 1.128 73 V HN 2.972 nan 8.190 nan 0.000 0.439 74 G N 5.153 113.950 108.800 -0.005 0.000 2.620 74 G HA2 -0.301 3.659 3.960 0.000 0.000 0.315 74 G HA3 -0.301 3.659 3.960 0.000 0.000 0.315 74 G C 0.419 175.314 174.900 -0.008 0.000 1.179 74 G CA 1.219 46.316 45.100 -0.006 0.000 0.971 74 G HN 1.774 nan 8.290 nan 0.000 0.544 75 D N 1.059 121.452 120.400 -0.012 0.000 2.535 75 D HA 0.295 4.935 4.640 0.000 0.000 0.229 75 D C 0.746 177.034 176.300 -0.021 0.000 1.238 75 D CA 1.165 55.156 54.000 -0.015 0.000 0.824 75 D CB -0.257 40.534 40.800 -0.015 0.000 1.045 75 D HN 1.022 nan 8.370 nan 0.000 0.500 76 T N -0.987 113.553 114.554 -0.022 0.000 2.848 76 T HA 0.578 4.928 4.350 0.000 0.000 0.285 76 T C -0.595 174.088 174.700 -0.028 0.000 0.995 76 T CA -0.985 61.098 62.100 -0.029 0.000 0.970 76 T CB 2.272 71.120 68.868 -0.033 0.000 0.976 76 T HN 0.104 nan 8.240 nan 0.000 0.441 77 L N 1.385 122.589 121.223 -0.032 0.000 2.334 77 L HA 0.817 5.158 4.340 0.000 0.000 0.273 77 L C -0.413 176.434 176.870 -0.038 0.000 1.013 77 L CA -0.596 54.227 54.840 -0.028 0.000 0.816 77 L CB 1.750 43.795 42.059 -0.025 0.000 1.278 77 L HN 0.971 nan 8.230 nan 0.000 0.431 78 E N 4.821 125.003 120.200 -0.029 0.000 2.218 78 E HA 0.517 4.867 4.350 0.000 0.000 0.263 78 E C -1.749 174.845 176.600 -0.010 0.000 0.879 78 E CA -0.593 55.785 56.400 -0.035 0.000 0.762 78 E CB 1.416 31.097 29.700 -0.033 0.000 1.166 78 E HN 0.724 nan 8.360 nan 0.000 0.415 79 I N 4.985 125.552 120.570 -0.004 0.000 2.382 79 I HA 0.421 4.591 4.170 0.000 0.000 0.285 79 I C -0.575 175.587 176.117 0.076 0.000 1.007 79 I CA -0.768 60.545 61.300 0.021 0.000 1.142 79 I CB 1.279 39.287 38.000 0.013 0.000 1.289 79 I HN 0.514 nan 8.210 nan 0.000 0.453 80 R N 5.401 125.950 120.500 0.083 0.000 2.575 80 R HA 0.965 5.306 4.340 0.000 0.000 0.293 80 R C -1.298 175.025 176.300 0.039 0.000 0.983 80 R CA -0.720 55.462 56.100 0.137 0.000 0.887 80 R CB 2.104 32.524 30.300 0.200 0.000 1.184 80 R HN 0.563 nan 8.270 nan 0.000 0.445 81 A N 2.540 125.371 122.820 0.019 0.000 2.593 81 A HA 0.741 5.061 4.320 0.000 0.000 0.290 81 A C -1.536 176.030 177.584 -0.031 0.000 1.126 81 A CA -1.173 50.847 52.037 -0.028 0.000 0.695 81 A CB 1.765 20.731 19.000 -0.056 0.000 1.290 81 A HN 0.713 nan 8.150 nan 0.000 0.414 82 K N 0.797 121.176 120.400 -0.036 0.000 2.471 82 K HA 0.567 4.887 4.320 0.000 0.000 0.252 82 K C -1.135 175.458 176.600 -0.012 0.000 0.938 82 K CA -0.620 55.650 56.287 -0.028 0.000 0.796 82 K CB 2.486 34.963 32.500 -0.038 0.000 1.161 82 K HN 0.866 nan 8.250 nan 0.000 0.425 83 R N -0.031 120.473 120.500 0.007 0.000 2.387 83 R HA 0.313 4.653 4.340 0.000 0.000 0.314 83 R C -0.099 176.209 176.300 0.014 0.000 0.958 83 R CA -0.558 55.554 56.100 0.021 0.000 0.846 83 R CB 1.525 31.854 30.300 0.049 0.000 1.147 83 R HN 0.653 nan 8.270 nan 0.000 0.447 84 S N 3.799 119.506 115.700 0.011 0.000 2.584 84 S HA 0.313 4.783 4.470 0.000 0.000 0.270 84 S C -1.675 172.930 174.600 0.008 0.000 1.346 84 S CA -0.859 57.344 58.200 0.006 0.000 1.018 84 S CB 0.313 63.517 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 -1.048 176.254 177.300 0.003 0.000 1.259 85 P CA -0.933 62.168 63.100 0.002 0.000 0.826 85 P CB 0.176 31.875 31.700 -0.002 0.000 1.064 86 L N 0.865 122.090 121.223 0.002 0.000 2.615 86 L HA 0.135 4.475 4.340 0.000 0.000 0.271 86 L C 0.914 177.785 176.870 0.002 0.000 1.183 86 L CA 0.368 55.210 54.840 0.003 0.000 0.933 86 L CB -1.031 41.029 42.059 0.002 0.000 1.199 86 L HN 0.352 nan 8.230 nan 0.000 0.487 87 M N 7.056 126.658 119.600 0.003 0.000 2.146 87 M HA 0.567 5.047 4.480 0.000 0.000 0.357 87 M C -0.549 175.753 176.300 0.003 0.000 1.261 87 M CA -0.527 54.774 55.300 0.002 0.000 1.106 87 M CB 0.574 33.175 32.600 0.003 0.000 1.612 87 M HN 0.538 nan 8.290 nan 0.000 0.470 88 I N 2.684 123.255 120.570 0.002 0.000 2.436 88 I HA 0.599 4.769 4.170 0.000 0.000 0.289 88 I C 0.025 176.143 176.117 0.002 0.000 1.010 88 I CA -0.754 60.547 61.300 0.003 0.000 1.098 88 I CB 1.820 39.822 38.000 0.004 0.000 1.266 88 I HN 0.828 nan 8.210 nan 0.000 0.434 89 T N 1.416 115.972 114.554 0.002 0.000 2.906 89 T HA 0.015 4.365 4.350 0.000 0.000 0.320 89 T C 1.172 175.873 174.700 0.002 0.000 1.088 89 T CA 0.724 62.825 62.100 0.002 0.000 1.120 89 T CB 1.023 69.892 68.868 0.002 0.000 1.000 89 T HN 0.961 nan 8.240 nan 0.000 0.550 90 E N 2.077 122.278 120.200 0.001 0.000 2.171 90 E HA -0.176 4.174 4.350 0.000 0.000 0.197 90 E C 2.172 178.773 176.600 0.002 0.000 0.997 90 E CA 2.086 58.487 56.400 0.001 0.000 0.810 90 E CB -0.888 28.812 29.700 0.001 0.000 0.738 90 E HN 0.652 nan 8.360 nan 0.000 0.467 91 S N 0.157 115.858 115.700 0.002 0.000 2.383 91 S HA -0.178 4.292 4.470 0.000 0.000 0.229 91 S C 0.468 175.069 174.600 0.003 0.000 1.030 91 S CA 0.850 59.052 58.200 0.002 0.000 1.002 91 S CB -0.439 62.762 63.200 0.002 0.000 0.829 91 S HN 0.523 nan 8.310 nan 0.000 0.467 92 E N 0.592 120.795 120.200 0.004 0.000 2.349 92 E HA 0.515 4.865 4.350 0.000 0.000 0.262 92 E C -0.504 176.100 176.600 0.007 0.000 1.088 92 E CA -0.495 55.908 56.400 0.006 0.000 0.899 92 E CB 0.597 30.301 29.700 0.006 0.000 1.044 92 E HN 0.348 nan 8.360 nan 0.000 0.420 93 R N 0.757 121.263 120.500 0.010 0.000 2.725 93 R HA 0.434 4.774 4.340 0.000 0.000 0.277 93 R C -0.730 175.581 176.300 0.017 0.000 0.987 93 R CA -0.662 55.445 56.100 0.011 0.000 0.901 93 R CB 1.260 31.566 30.300 0.011 0.000 1.207 93 R HN 0.434 nan 8.270 nan 0.000 0.463 94 I N 3.389 123.969 120.570 0.017 0.000 2.311 94 I HA 0.031 4.201 4.170 0.000 0.000 0.297 94 I C 1.319 177.461 176.117 0.042 0.000 1.131 94 I CA 0.169 61.485 61.300 0.027 0.000 1.289 94 I CB 0.326 38.333 38.000 0.013 0.000 1.446 94 I HN 0.670 nan 8.210 nan 0.000 0.524 95 I N 6.007 126.614 120.570 0.062 0.000 2.454 95 I HA -0.214 3.956 4.170 0.000 0.000 0.254 95 I C 0.132 176.351 176.117 0.170 0.000 1.156 95 I CA 1.293 62.644 61.300 0.085 0.000 1.433 95 I CB 0.083 38.124 38.000 0.069 0.000 1.082 95 I HN 0.552 nan 8.210 nan 0.000 0.432 96 Y N -0.906 119.388 120.300 -0.010 0.000 2.583 96 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 96 Y C -1.136 174.755 175.900 -0.015 0.000 1.185 96 Y CA -1.232 56.861 58.100 -0.012 0.000 1.107 96 Y CB 1.099 39.552 38.460 -0.011 0.000 1.344 96 Y HN -0.228 nan 8.280 nan 0.000 0.463 97 S N 3.499 118.950 115.700 -0.416 0.000 2.570 97 S HA 0.398 4.868 4.470 0.000 0.000 0.286 97 S C -1.137 173.266 174.600 -0.330 0.000 1.143 97 S CA -0.431 57.642 58.200 -0.212 0.000 0.921 97 S CB 1.190 64.335 63.200 -0.092 0.000 1.108 97 S HN 0.812 nan 8.310 nan 0.000 0.456 98 E N 2.933 123.033 120.200 -0.165 0.000 2.498 98 E HA 0.266 4.616 4.350 0.000 0.000 0.203 98 E C -0.507 176.017 176.600 -0.127 0.000 1.013 98 E CA -0.034 56.279 56.400 -0.145 0.000 0.927 98 E CB 0.469 30.140 29.700 -0.048 0.000 1.012 98 E HN 0.547 nan 8.360 nan 0.000 0.482 99 I N 3.649 124.158 120.570 -0.101 0.000 2.342 99 I HA 0.115 4.285 4.170 0.000 0.000 0.291 99 I C -2.020 174.035 176.117 -0.104 0.000 1.010 99 I CA -2.389 58.847 61.300 -0.107 0.000 1.308 99 I CB 0.567 38.532 38.000 -0.058 0.000 1.400 99 I HN -0.142 nan 8.210 nan 0.000 0.488 100 P HA 0.062 nan 4.420 nan 0.000 0.268 100 P C -0.132 177.146 177.300 -0.037 0.000 1.204 100 P CA -0.068 62.984 63.100 -0.080 0.000 0.768 100 P CB 0.869 32.521 31.700 -0.080 0.000 0.842 101 E N 1.267 121.451 120.200 -0.027 0.000 2.170 101 E HA -0.053 4.297 4.350 0.000 0.000 0.191 101 E C 0.749 177.347 176.600 -0.003 0.000 0.981 101 E CA 0.272 56.663 56.400 -0.016 0.000 0.830 101 E CB -0.106 29.582 29.700 -0.020 0.000 0.775 101 E HN 0.649 nan 8.360 nan 0.000 0.470 102 E N 2.495 122.697 120.200 0.003 0.000 2.760 102 E HA -0.184 4.166 4.350 0.000 0.000 0.268 102 E C -0.020 176.585 176.600 0.008 0.000 0.935 102 E CA 0.800 57.205 56.400 0.007 0.000 0.960 102 E CB 0.673 30.386 29.700 0.021 0.000 0.931 102 E HN 0.189 nan 8.360 nan 0.000 0.483 103 E N 2.237 122.432 120.200 -0.007 0.000 2.132 103 E HA -0.026 4.324 4.350 0.000 0.000 0.193 103 E C 0.309 176.894 176.600 -0.024 0.000 0.951 103 E CA 0.188 56.582 56.400 -0.010 0.000 0.843 103 E CB 0.240 29.930 29.700 -0.017 0.000 0.807 103 E HN 0.678 nan 8.360 nan 0.000 0.467 104 E N 2.075 122.242 120.200 -0.055 0.000 2.167 104 E HA 0.253 4.603 4.350 0.000 0.000 0.284 104 E C -0.741 175.784 176.600 -0.124 0.000 1.016 104 E CA -0.197 56.139 56.400 -0.106 0.000 0.817 104 E CB 0.563 30.171 29.700 -0.153 0.000 1.080 104 E HN 0.195 nan 8.360 nan 0.000 0.397 105 I N 2.267 122.779 120.570 -0.097 0.000 2.969 105 I HA 0.646 4.816 4.170 0.000 0.000 0.307 105 I C -1.662 174.499 176.117 0.074 0.000 1.149 105 I CA -0.967 60.325 61.300 -0.015 0.000 1.008 105 I CB 2.188 40.236 38.000 0.080 0.000 1.232 105 I HN 0.504 nan 8.210 nan 0.000 0.435 106 Y N 0.948 121.253 120.300 0.008 0.000 2.774 106 Y HA 0.703 5.253 4.550 0.000 0.000 0.346 106 Y C -2.001 173.892 175.900 -0.011 0.000 1.222 106 Y CA -2.277 55.820 58.100 -0.005 0.000 1.088 106 Y CB 0.945 39.400 38.460 -0.008 0.000 1.354 106 Y HN 0.825 nan 8.280 nan 0.000 0.455 107 R N 0.986 121.478 120.500 -0.013 0.000 2.566 107 R HA 0.592 4.932 4.340 0.000 0.000 0.271 107 R C -1.439 174.750 176.300 -0.186 0.000 1.071 107 R CA -0.479 55.529 56.100 -0.153 0.000 0.915 107 R CB 2.518 32.779 30.300 -0.066 0.000 1.228 107 R HN 0.973 nan 8.270 nan 0.000 0.449 108 T N 0.234 114.651 114.554 -0.229 0.000 2.779 108 T HA 0.678 5.028 4.350 0.000 0.000 0.280 108 T C 0.243 174.874 174.700 -0.115 0.000 0.987 108 T CA -0.645 61.357 62.100 -0.164 0.000 0.966 108 T CB 1.065 69.822 68.868 -0.185 0.000 0.933 108 T HN 0.356 nan 8.240 nan 0.000 0.442 109 I N 2.193 122.714 120.570 -0.082 0.000 2.530 109 I HA 0.432 4.602 4.170 0.000 0.000 0.297 109 I C 0.222 176.306 176.117 -0.055 0.000 1.011 109 I CA -0.999 60.261 61.300 -0.067 0.000 1.107 109 I CB 2.148 40.113 38.000 -0.059 0.000 1.285 109 I HN 0.392 nan 8.210 nan 0.000 0.436 110 K N 6.524 126.894 120.400 -0.051 0.000 2.281 110 K HA 0.511 4.831 4.320 0.000 0.000 0.272 110 K C -0.843 175.734 176.600 -0.038 0.000 1.048 110 K CA -0.509 55.753 56.287 -0.041 0.000 0.898 110 K CB 1.062 33.539 32.500 -0.039 0.000 1.128 110 K HN 0.505 nan 8.250 nan 0.000 0.460 111 L N 4.921 126.123 121.223 -0.034 0.000 2.418 111 L HA 0.238 4.578 4.340 0.000 0.000 0.265 111 L C -1.137 175.717 176.870 -0.028 0.000 1.143 111 L CA -1.642 53.178 54.840 -0.033 0.000 0.809 111 L CB 0.594 42.635 42.059 -0.030 0.000 1.124 111 L HN 0.405 nan 8.230 nan 0.000 0.456 112 P HA 0.116 nan 4.420 nan 0.000 0.255 112 P C -0.509 176.781 177.300 -0.016 0.000 1.357 112 P CA 0.352 63.439 63.100 -0.022 0.000 0.839 112 P CB 0.418 32.104 31.700 -0.024 0.000 1.356 113 A N -0.890 121.921 122.820 -0.014 0.000 2.605 113 A HA 0.566 4.886 4.320 0.000 0.000 0.294 113 A C -0.356 177.224 177.584 -0.006 0.000 1.062 113 A CA -0.461 51.572 52.037 -0.007 0.000 0.682 113 A CB 0.458 19.457 19.000 -0.002 0.000 1.278 113 A HN 0.005 nan 8.150 nan 0.000 0.410 114 T N 0.296 114.848 114.554 -0.003 0.000 2.899 114 T HA 0.586 4.936 4.350 0.000 0.000 0.295 114 T C 0.513 175.215 174.700 0.003 0.000 1.033 114 T CA 0.127 62.226 62.100 -0.002 0.000 1.084 114 T CB 1.012 69.879 68.868 -0.001 0.000 0.979 114 T HN 1.986 nan 8.240 nan 0.000 0.532 115 V N -1.333 118.583 119.914 0.004 0.000 3.141 115 V HA 0.643 4.763 4.120 0.000 0.000 0.312 115 V C -1.006 175.094 176.094 0.010 0.000 1.157 115 V CA -1.504 60.802 62.300 0.010 0.000 1.041 115 V CB 1.993 33.822 31.823 0.010 0.000 1.071 115 V HN 0.812 nan 8.190 nan 0.000 0.441 116 K N 1.395 121.804 120.400 0.015 0.000 2.231 116 K HA 0.294 4.614 4.320 0.000 0.000 0.255 116 K C 0.428 177.036 176.600 0.013 0.000 1.108 116 K CA -0.177 56.118 56.287 0.013 0.000 0.997 116 K CB 1.133 33.642 32.500 0.015 0.000 1.549 116 K HN 0.801 nan 8.250 nan 0.000 0.419 117 E N 1.753 121.958 120.200 0.009 0.000 2.114 117 E HA -0.289 4.061 4.350 0.000 0.000 0.199 117 E C 1.043 177.649 176.600 0.011 0.000 1.008 117 E CA 1.847 58.253 56.400 0.009 0.000 0.810 117 E CB -0.208 29.495 29.700 0.005 0.000 0.739 117 E HN 0.581 nan 8.360 nan 0.000 0.456 118 E N 0.790 120.996 120.200 0.010 0.000 2.130 118 E HA -0.185 4.165 4.350 0.000 0.000 0.196 118 E C 0.828 177.436 176.600 0.013 0.000 0.998 118 E CA 1.494 57.900 56.400 0.010 0.000 0.806 118 E CB -0.236 29.469 29.700 0.008 0.000 0.738 118 E HN 0.279 nan 8.360 nan 0.000 0.459 119 N N 0.125 118.834 118.700 0.016 0.000 2.238 119 N HA 0.251 4.991 4.740 0.000 0.000 0.222 119 N C -0.683 174.842 175.510 0.025 0.000 1.133 119 N CA 0.289 53.350 53.050 0.019 0.000 0.854 119 N CB 0.724 39.222 38.487 0.018 0.000 1.041 119 N HN 0.162 nan 8.380 nan 0.000 0.510 120 A N 0.558 123.393 122.820 0.024 0.000 2.425 120 A HA 0.554 4.874 4.320 0.000 0.000 0.249 120 A C 0.525 178.128 177.584 0.030 0.000 1.084 120 A CA -0.156 51.899 52.037 0.029 0.000 0.781 120 A CB 0.303 19.317 19.000 0.022 0.000 1.019 120 A HN 0.228 nan 8.150 nan 0.000 0.490 121 S N -0.001 115.721 115.700 0.038 0.000 2.726 121 S HA 0.929 5.399 4.470 0.000 0.000 0.308 121 S C -0.326 174.300 174.600 0.045 0.000 1.115 121 S CA -0.170 58.053 58.200 0.040 0.000 0.965 121 S CB 1.909 65.135 63.200 0.044 0.000 1.145 121 S HN 2.063 nan 8.310 nan 0.000 0.532 122 A N 0.770 123.620 122.820 0.051 0.000 2.565 122 A HA 0.686 5.006 4.320 0.000 0.000 0.298 122 A C -1.317 176.317 177.584 0.082 0.000 1.062 122 A CA -0.768 51.308 52.037 0.064 0.000 0.723 122 A CB 1.201 20.234 19.000 0.056 0.000 1.282 122 A HN 0.611 nan 8.150 nan 0.000 0.400 123 K N 0.805 121.267 120.400 0.104 0.000 2.371 123 K HA 0.685 5.005 4.320 0.000 0.000 0.251 123 K C -2.056 174.664 176.600 0.200 0.000 0.934 123 K CA -0.565 55.792 56.287 0.118 0.000 0.798 123 K CB 2.108 34.653 32.500 0.075 0.000 1.204 123 K HN 0.625 nan 8.250 nan 0.000 0.427 124 F N 3.825 123.788 119.950 0.022 0.000 2.610 124 F HA 0.242 4.769 4.527 0.000 0.000 0.355 124 F C -1.311 174.497 175.800 0.014 0.000 1.140 124 F CA -0.478 57.535 58.000 0.022 0.000 1.037 124 F CB 0.942 39.955 39.000 0.022 0.000 1.287 124 F HN 0.476 nan 8.300 nan 0.000 0.457 125 E N 3.936 123.825 120.200 -0.520 0.000 2.290 125 E HA 0.382 4.732 4.350 0.000 0.000 0.274 125 E C -0.789 175.517 176.600 -0.491 0.000 0.889 125 E CA -1.065 55.046 56.400 -0.482 0.000 0.760 125 E CB 1.355 30.935 29.700 -0.200 0.000 1.206 125 E HN 0.434 nan 8.360 nan 0.000 0.419 126 N N 1.666 120.089 118.700 -0.463 0.000 2.783 126 N HA -0.175 4.565 4.740 0.000 0.000 0.247 126 N C 0.718 175.997 175.510 -0.385 0.000 1.089 126 N CA 1.530 54.380 53.050 -0.333 0.000 0.690 126 N CB -1.364 36.986 38.487 -0.228 0.000 0.991 126 N HN 1.199 nan 8.380 nan 0.000 0.552 127 G N -2.489 105.980 108.800 -0.552 0.000 2.166 127 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 127 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 127 G C -0.028 174.827 174.900 -0.075 0.000 0.986 127 G CA 0.563 45.516 45.100 -0.245 0.000 0.683 127 G HN 0.710 nan 8.290 nan 0.000 0.527 128 V N 0.896 120.647 119.914 -0.272 0.000 2.350 128 V HA 0.650 4.770 4.120 0.000 0.000 0.285 128 V C 0.217 176.454 176.094 0.237 0.000 1.014 128 V CA -0.949 61.395 62.300 0.072 0.000 0.831 128 V CB 1.572 33.421 31.823 0.043 0.000 1.000 128 V HN 0.416 nan 8.190 nan 0.000 0.433 129 L N 5.245 126.744 121.223 0.459 0.000 2.326 129 L HA 0.703 5.043 4.340 0.000 0.000 0.278 129 L C 0.237 177.236 176.870 0.216 0.000 1.092 129 L CA 0.785 55.870 54.840 0.409 0.000 0.810 129 L CB 1.598 43.823 42.059 0.277 0.000 1.153 129 L HN 0.736 nan 8.230 nan 0.000 0.439 130 S N 4.230 120.027 115.700 0.161 0.000 2.733 130 S HA 0.658 5.128 4.470 0.000 0.000 0.294 130 S C -0.839 173.808 174.600 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 64.652 63.200 0.087 0.000 1.015 130 S HN 0.386 nan 8.310 nan 0.000 0.486 131 V N 4.328 124.273 119.914 0.053 0.000 2.459 131 V HA 0.485 4.605 4.120 0.000 0.000 0.295 131 V C -0.385 175.724 176.094 0.025 0.000 1.029 131 V CA -0.727 61.596 62.300 0.038 0.000 0.874 131 V CB 1.398 33.236 31.823 0.026 0.000 0.985 131 V HN 0.808 nan 8.190 nan 0.000 0.438 132 I N 6.150 126.744 120.570 0.039 0.000 2.339 132 I HA 0.434 4.604 4.170 0.000 0.000 0.290 132 I C -0.731 175.417 176.117 0.052 0.000 0.994 132 I CA -0.324 61.008 61.300 0.053 0.000 1.191 132 I CB 1.537 39.595 38.000 0.097 0.000 1.343 132 I HN 0.412 nan 8.210 nan 0.000 0.458 133 L N 8.633 129.879 121.223 0.038 0.000 2.316 133 L HA 0.440 4.780 4.340 0.000 0.000 0.280 133 L C -2.406 174.512 176.870 0.079 0.000 1.006 133 L CA -1.541 53.324 54.840 0.040 0.000 0.836 133 L CB 1.516 43.580 42.059 0.009 0.000 1.221 133 L HN 0.308 nan 8.230 nan 0.000 0.418 134 P HA 0.101 nan 4.420 nan 0.000 0.271 134 P C -0.606 176.735 177.300 0.068 0.000 1.220 134 P CA -0.410 62.746 63.100 0.094 0.000 0.768 134 P CB 0.575 32.306 31.700 0.053 0.000 0.848 135 K N 2.131 122.579 120.400 0.080 0.000 2.382 135 K HA 0.383 4.703 4.320 0.000 0.000 0.275 135 K C 0.429 177.048 176.600 0.031 0.000 1.009 135 K CA -0.176 56.141 56.287 0.050 0.000 0.970 135 K CB 0.242 32.776 32.500 0.056 0.000 0.934 135 K HN 0.500 nan 8.250 nan 0.000 0.479 136 A N 2.482 125.314 122.820 0.020 0.000 2.386 136 A HA 0.049 4.369 4.320 0.000 0.000 0.248 136 A C 0.899 178.490 177.584 0.012 0.000 1.082 136 A CA -0.295 51.750 52.037 0.013 0.000 0.789 136 A CB 0.371 19.376 19.000 0.009 0.000 1.025 136 A HN 0.867 nan 8.150 nan 0.000 0.490 137 E N 1.027 121.232 120.200 0.009 0.000 2.085 137 E HA -0.167 4.183 4.350 0.000 0.000 0.194 137 E C 2.340 178.944 176.600 0.006 0.000 0.994 137 E CA 1.864 58.268 56.400 0.007 0.000 0.801 137 E CB -0.358 29.345 29.700 0.004 0.000 0.743 137 E HN 0.851 nan 8.360 nan 0.000 0.453 138 S N -0.706 114.997 115.700 0.005 0.000 2.507 138 S HA 0.003 4.473 4.470 0.000 0.000 0.235 138 S C 1.764 176.366 174.600 0.004 0.000 0.988 138 S CA 0.899 59.101 58.200 0.003 0.000 0.944 138 S CB 0.086 63.287 63.200 0.002 0.000 0.762 138 S HN -0.066 nan 8.310 nan 0.000 0.526 139 S N 0.576 116.279 115.700 0.006 0.000 2.593 139 S HA 0.462 4.932 4.470 0.000 0.000 0.236 139 S C 0.164 174.770 174.600 0.009 0.000 0.991 139 S CA -0.576 57.628 58.200 0.006 0.000 0.963 139 S CB 0.003 63.206 63.200 0.006 0.000 0.865 139 S HN 0.488 nan 8.310 nan 0.000 0.488 140 I N 3.430 124.006 120.570 0.010 0.000 2.291 140 I HA 0.173 4.343 4.170 0.000 0.000 0.292 140 I C 0.095 176.217 176.117 0.009 0.000 1.064 140 I CA -0.282 61.025 61.300 0.012 0.000 1.269 140 I CB 0.568 38.575 38.000 0.012 0.000 1.418 140 I HN -0.053 nan 8.210 nan 0.000 0.485 141 K N 6.086 126.492 120.400 0.009 0.000 2.485 141 K HA 0.119 4.439 4.320 0.000 0.000 0.277 141 K C -0.287 176.316 176.600 0.006 0.000 0.990 141 K CA 0.125 56.416 56.287 0.006 0.000 0.994 141 K CB 0.623 33.127 32.500 0.006 0.000 0.906 141 K HN 0.430 nan 8.250 nan 0.000 0.488 142 K N 0.584 120.986 120.400 0.004 0.000 2.203 142 K HA 0.293 4.613 4.320 0.000 0.000 0.251 142 K C 0.121 176.723 176.600 0.002 0.000 0.944 142 K CA -0.621 55.667 56.287 0.003 0.000 0.829 142 K CB 1.852 34.353 32.500 0.002 0.000 1.125 142 K HN 0.707 nan 8.250 nan 0.000 0.430 143 G N 1.614 110.416 108.800 0.002 0.000 2.636 143 G HA2 0.376 4.336 3.960 0.000 0.000 0.246 143 G HA3 0.376 4.336 3.960 0.000 0.000 0.246 143 G C -0.442 174.458 174.900 0.001 0.000 1.216 143 G CA -0.322 44.779 45.100 0.002 0.000 0.854 143 G HN 0.493 nan 8.290 nan 0.000 0.572 144 I N 1.108 121.678 120.570 0.001 0.000 2.534 144 I HA 0.213 4.383 4.170 0.000 0.000 0.288 144 I C -0.719 175.398 176.117 0.000 0.000 1.077 144 I CA -0.921 60.380 61.300 0.000 0.000 1.051 144 I CB 2.094 40.094 38.000 0.000 0.000 1.234 144 I HN 0.422 nan 8.210 nan 0.000 0.425 145 N N 6.868 125.568 118.700 0.000 0.000 2.509 145 N HA 0.621 5.361 4.740 0.000 0.000 0.287 145 N C -0.721 174.789 175.510 -0.000 0.000 1.121 145 N CA -0.473 52.577 53.050 0.000 0.000 0.977 145 N CB 2.278 40.765 38.487 -0.000 0.000 1.167 145 N HN 0.381 nan 8.380 nan 0.000 0.476 146 I N 0.213 120.783 120.570 -0.000 0.000 2.707 146 I HA 0.326 4.496 4.170 0.000 0.000 0.309 146 I C 0.211 176.328 176.117 -0.000 0.000 1.001 146 I CA -0.728 60.572 61.300 -0.000 0.000 1.129 146 I CB 1.471 39.471 38.000 -0.000 0.000 1.308 146 I HN 0.611 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