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 3i6c_1_B DATA FIRST_RESID 51 DATA SEQUENCE EPARVRCSHL LVKHSQSRRP SSWRQEQITR TQEEALELIN GYIQKIKSGE DATA SEQUENCE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV DATA SEQUENCE FTDSGIHIIL RTE 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.646 176.600 0.076 0.000 1.382 51 E CA 0.000 56.440 56.400 0.066 0.000 0.976 51 E CB 0.000 29.719 29.700 0.031 0.000 0.812 52 P HA 0.262 nan 4.420 nan 0.000 0.271 52 P C 0.916 178.292 177.300 0.126 0.000 1.218 52 P CA 0.024 63.161 63.100 0.062 0.000 0.780 52 P CB 1.448 33.148 31.700 -0.000 0.000 0.901 53 A N 3.658 126.522 122.820 0.073 0.000 1.940 53 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 53 A C 1.118 178.776 177.584 0.124 0.000 1.176 53 A CA 1.188 53.277 52.037 0.087 0.000 0.631 53 A CB -0.209 18.818 19.000 0.045 0.000 0.814 53 A HN 0.655 nan 8.150 nan 0.000 0.446 54 R N -1.624 118.899 120.500 0.037 0.000 2.771 54 R HA 0.528 4.867 4.340 -0.001 0.000 0.274 54 R C -1.149 174.963 176.300 -0.314 0.000 0.987 54 R CA -0.368 55.689 56.100 -0.072 0.000 0.908 54 R CB 2.175 32.432 30.300 -0.073 0.000 1.213 54 R HN 0.217 nan 8.270 nan 0.000 0.468 55 V N -1.236 118.245 119.914 -0.721 0.000 2.881 55 V HA 0.675 4.794 4.120 -0.001 0.000 0.316 55 V C -0.305 175.345 176.094 -0.741 0.000 1.070 55 V CA -1.079 60.750 62.300 -0.785 0.000 0.976 55 V CB 1.987 33.167 31.823 -1.071 0.000 1.038 55 V HN 0.725 nan 8.190 nan 0.000 0.446 56 R N 0.922 121.154 120.500 -0.447 0.000 2.562 56 R HA 0.784 5.123 4.340 -0.001 0.000 0.298 56 R C -1.618 174.590 176.300 -0.153 0.000 0.961 56 R CA -0.242 55.701 56.100 -0.261 0.000 0.881 56 R CB 1.592 31.815 30.300 -0.128 0.000 1.159 56 R HN 0.985 nan 8.270 nan 0.000 0.450 57 C N 1.423 120.759 119.300 0.060 0.000 2.797 57 C HA 0.569 5.028 4.460 -0.001 0.000 0.306 57 C C -0.402 174.719 174.990 0.217 0.000 1.207 57 C CA -0.586 58.513 59.018 0.135 0.000 1.507 57 C CB 2.378 30.283 27.740 0.274 0.000 2.028 57 C HN 0.843 nan 8.230 nan 0.000 0.475 58 S N 0.021 115.827 115.700 0.175 0.000 2.651 58 S HA 0.778 5.247 4.470 -0.001 0.000 0.291 58 S C -0.741 174.190 174.600 0.552 0.000 1.141 58 S CA -0.469 57.931 58.200 0.334 0.000 1.027 58 S CB 1.013 64.396 63.200 0.305 0.000 1.043 58 S HN 0.986 nan 8.310 nan 0.000 0.530 59 H N -0.839 118.539 119.070 0.514 0.000 3.008 59 H HA 0.745 5.301 4.556 -0.001 0.000 0.354 59 H C -1.655 173.900 175.328 0.378 0.000 1.252 59 H CA -1.200 55.210 56.048 0.605 0.000 1.117 59 H CB 0.947 31.081 29.762 0.620 0.000 1.857 59 H HN 0.500 nan 8.280 nan 0.000 0.547 60 L N 2.751 124.025 121.223 0.086 0.000 2.343 60 L HA 0.439 4.778 4.340 -0.001 0.000 0.278 60 L C -1.689 175.057 176.870 -0.206 0.000 0.996 60 L CA -1.251 53.444 54.840 -0.242 0.000 0.831 60 L CB 1.459 43.312 42.059 -0.343 0.000 1.232 60 L HN 0.628 nan 8.230 nan 0.000 0.413 61 L N 6.166 127.173 121.223 -0.360 0.000 2.307 61 L HA 0.594 4.933 4.340 -0.001 0.000 0.284 61 L C -1.117 175.643 176.870 -0.183 0.000 1.023 61 L CA -0.223 54.422 54.840 -0.326 0.000 0.810 61 L CB 1.850 43.689 42.059 -0.368 0.000 1.231 61 L HN 0.329 nan 8.230 nan 0.000 0.423 62 V N 5.712 125.538 119.914 -0.146 0.000 2.334 62 V HA 0.434 4.553 4.120 -0.001 0.000 0.281 62 V C 0.244 176.280 176.094 -0.097 0.000 1.016 62 V CA -0.842 61.416 62.300 -0.071 0.000 0.832 62 V CB 1.125 32.950 31.823 0.004 0.000 0.999 62 V HN 0.729 nan 8.190 nan 0.000 0.439 63 K N 3.186 123.521 120.400 -0.108 0.000 2.138 63 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 63 K C -0.294 176.275 176.600 -0.052 0.000 1.015 63 K CA -0.461 55.742 56.287 -0.139 0.000 0.917 63 K CB 0.754 33.167 32.500 -0.144 0.000 1.021 63 K HN 0.970 nan 8.250 nan 0.000 0.485 64 H N -3.129 115.922 119.070 -0.033 0.000 2.949 64 H HA 0.217 4.772 4.556 -0.001 0.000 0.310 64 H C 0.588 175.908 175.328 -0.013 0.000 1.405 64 H CA -0.716 55.320 56.048 -0.021 0.000 1.253 64 H CB 0.805 30.565 29.762 -0.004 0.000 1.932 64 H HN 0.463 nan 8.280 nan 0.000 0.602 65 S N -1.130 114.687 115.700 0.195 0.000 2.474 65 S HA -0.138 4.331 4.470 -0.001 0.000 0.235 65 S C 0.866 175.522 174.600 0.094 0.000 0.997 65 S CA 0.763 59.019 58.200 0.093 0.000 0.949 65 S CB -0.240 63.006 63.200 0.077 0.000 0.766 65 S HN 0.615 nan 8.310 nan 0.000 0.517 66 Q N 1.309 121.240 119.800 0.218 0.000 2.247 66 Q HA 0.410 4.749 4.340 -0.001 0.000 0.204 66 Q C 0.086 176.074 176.000 -0.020 0.000 0.872 66 Q CA -0.030 55.859 55.803 0.142 0.000 0.951 66 Q CB 0.421 29.310 28.738 0.251 0.000 1.099 66 Q HN 0.489 nan 8.270 nan 0.000 0.501 67 S N 1.057 116.598 115.700 -0.266 0.000 2.589 67 S HA 0.053 4.523 4.470 -0.001 0.000 0.265 67 S C 1.371 175.908 174.600 -0.105 0.000 1.342 67 S CA -0.275 57.760 58.200 -0.276 0.000 1.005 67 S CB 1.142 64.121 63.200 -0.368 0.000 0.909 67 S HN 0.264 nan 8.310 nan 0.000 0.555 68 R N 1.411 121.872 120.500 -0.065 0.000 2.105 68 R HA -0.017 4.322 4.340 -0.001 0.000 0.239 68 R C 0.851 177.134 176.300 -0.029 0.000 1.135 68 R CA 1.666 57.749 56.100 -0.028 0.000 0.967 68 R CB 0.021 30.314 30.300 -0.012 0.000 0.861 68 R HN 0.542 nan 8.270 nan 0.000 0.442 69 R N 0.493 120.968 120.500 -0.041 0.000 2.443 69 R HA 0.285 4.624 4.340 -0.001 0.000 0.287 69 R C -2.343 173.928 176.300 -0.049 0.000 1.425 69 R CA -1.991 54.089 56.100 -0.033 0.000 1.300 69 R CB 1.508 31.794 30.300 -0.022 0.000 1.129 69 R HN 0.118 nan 8.270 nan 0.000 0.577 70 P HA 0.071 nan 4.420 nan 0.000 0.220 70 P C -1.188 176.082 177.300 -0.050 0.000 1.806 70 P CA 0.163 63.228 63.100 -0.057 0.000 0.976 70 P CB 0.291 31.966 31.700 -0.041 0.000 1.952 71 S N -0.200 115.468 115.700 -0.054 0.000 2.565 71 S HA 0.783 5.252 4.470 -0.001 0.000 0.269 71 S C -0.708 173.853 174.600 -0.065 0.000 1.153 71 S CA -0.525 57.642 58.200 -0.054 0.000 0.835 71 S CB 1.787 64.970 63.200 -0.030 0.000 1.122 71 S HN 0.317 nan 8.310 nan 0.000 0.462 72 S N 0.679 116.326 115.700 -0.089 0.000 2.672 72 S HA 0.504 4.973 4.470 -0.001 0.000 0.271 72 S C 0.549 175.100 174.600 -0.082 0.000 1.171 72 S CA -0.503 57.635 58.200 -0.102 0.000 0.817 72 S CB -0.069 62.975 63.200 -0.260 0.000 1.150 72 S HN 1.602 nan 8.310 nan 0.000 0.478 73 W N 1.002 122.289 121.300 -0.022 0.000 2.421 73 W HA 0.021 4.681 4.660 -0.000 0.000 0.270 73 W C 1.157 177.666 176.519 -0.016 0.000 1.233 73 W CA 0.844 58.177 57.345 -0.020 0.000 1.226 73 W CB -0.858 28.586 29.460 -0.027 0.000 1.121 73 W HN 0.655 nan 8.180 nan 0.000 0.579 74 R N 0.631 120.597 120.500 -0.891 0.000 2.127 74 R HA 0.077 4.416 4.340 -0.001 0.000 0.217 74 R C 0.474 176.592 176.300 -0.303 0.000 1.074 74 R CA 0.999 56.656 56.100 -0.739 0.000 0.991 74 R CB -0.095 29.661 30.300 -0.906 0.000 0.895 74 R HN 0.245 nan 8.270 nan 0.000 0.450 75 Q N -1.253 118.409 119.800 -0.229 0.000 2.320 75 Q HA 0.022 4.361 4.340 -0.001 0.000 0.272 75 Q C -0.286 175.663 176.000 -0.084 0.000 1.023 75 Q CA -0.227 55.501 55.803 -0.126 0.000 0.855 75 Q CB 2.477 31.142 28.738 -0.121 0.000 1.367 75 Q HN -0.138 nan 8.270 nan 0.000 0.406 76 E N 1.844 122.016 120.200 -0.048 0.000 2.150 76 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 76 E C -0.445 176.136 176.600 -0.033 0.000 0.985 76 E CA 1.564 57.946 56.400 -0.030 0.000 0.814 76 E CB 0.287 29.977 29.700 -0.015 0.000 0.752 76 E HN 0.557 nan 8.360 nan 0.000 0.466 77 Q N -0.409 119.369 119.800 -0.038 0.000 2.292 77 Q HA 0.504 4.843 4.340 -0.001 0.000 0.270 77 Q C -0.872 175.102 176.000 -0.042 0.000 1.024 77 Q CA -0.151 55.632 55.803 -0.033 0.000 0.768 77 Q CB 2.222 30.948 28.738 -0.021 0.000 1.250 77 Q HN 0.306 nan 8.270 nan 0.000 0.447 78 I N 2.562 123.105 120.570 -0.045 0.000 2.312 78 I HA 0.141 4.311 4.170 -0.001 0.000 0.291 78 I C 0.862 176.968 176.117 -0.019 0.000 1.031 78 I CA 0.005 61.278 61.300 -0.045 0.000 1.293 78 I CB 1.186 39.150 38.000 -0.061 0.000 1.403 78 I HN 0.823 nan 8.210 nan 0.000 0.484 79 T N 2.613 117.158 114.554 -0.015 0.000 3.023 79 T HA 0.088 4.438 4.350 -0.001 0.000 0.253 79 T C 0.911 175.617 174.700 0.009 0.000 1.038 79 T CA -0.493 61.606 62.100 -0.002 0.000 0.962 79 T CB 0.063 68.926 68.868 -0.009 0.000 1.018 79 T HN 0.646 nan 8.240 nan 0.000 0.521 80 R N 2.107 122.613 120.500 0.009 0.000 2.738 80 R HA 0.401 4.740 4.340 -0.001 0.000 0.268 80 R C 0.232 176.558 176.300 0.044 0.000 1.062 80 R CA -0.174 55.935 56.100 0.014 0.000 1.158 80 R CB -0.189 30.113 30.300 0.003 0.000 1.046 80 R HN 0.230 nan 8.270 nan 0.000 0.493 81 T N -1.721 112.838 114.554 0.008 0.000 2.847 81 T HA 0.003 4.352 4.350 -0.001 0.000 0.279 81 T C 1.114 175.760 174.700 -0.091 0.000 0.984 81 T CA -0.573 61.510 62.100 -0.028 0.000 0.988 81 T CB 1.396 70.235 68.868 -0.049 0.000 1.040 81 T HN 0.794 nan 8.240 nan 0.000 0.528 82 Q N -0.092 119.517 119.800 -0.318 0.000 2.096 82 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 82 Q C 2.151 178.091 176.000 -0.100 0.000 0.982 82 Q CA 2.004 57.566 55.803 -0.402 0.000 0.850 82 Q CB -0.187 28.225 28.738 -0.543 0.000 0.901 82 Q HN 0.931 nan 8.270 nan 0.000 0.422 83 E N 0.199 120.358 120.200 -0.069 0.000 2.058 83 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 83 E C 1.643 178.224 176.600 -0.031 0.000 0.997 83 E CA 1.580 57.966 56.400 -0.023 0.000 0.801 83 E CB 0.023 29.706 29.700 -0.028 0.000 0.746 83 E HN 0.459 nan 8.360 nan 0.000 0.450 84 E N -0.047 120.128 120.200 -0.042 0.000 2.106 84 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 84 E C 2.013 178.577 176.600 -0.059 0.000 0.984 84 E CA 0.843 57.212 56.400 -0.051 0.000 0.806 84 E CB -0.115 29.560 29.700 -0.042 0.000 0.750 84 E HN 0.369 nan 8.360 nan 0.000 0.458 85 A N 1.076 123.878 122.820 -0.030 0.000 1.933 85 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 85 A C 2.139 179.684 177.584 -0.066 0.000 1.175 85 A CA 0.979 53.001 52.037 -0.026 0.000 0.628 85 A CB -0.447 18.587 19.000 0.056 0.000 0.814 85 A HN 0.225 nan 8.150 nan 0.000 0.444 86 L N 0.100 121.294 121.223 -0.049 0.000 2.056 86 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 86 L C 2.276 179.097 176.870 -0.082 0.000 1.078 86 L CA 2.612 57.421 54.840 -0.053 0.000 0.749 86 L CB -0.624 41.465 42.059 0.050 0.000 0.901 86 L HN 0.613 nan 8.230 nan 0.000 0.433 87 E N -0.557 119.590 120.200 -0.089 0.000 2.085 87 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 87 E C 2.207 178.669 176.600 -0.230 0.000 0.994 87 E CA 1.784 58.109 56.400 -0.125 0.000 0.801 87 E CB -0.246 29.389 29.700 -0.109 0.000 0.743 87 E HN 0.585 nan 8.360 nan 0.000 0.453 88 L N 0.617 121.671 121.223 -0.281 0.000 2.017 88 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 88 L C 2.586 179.024 176.870 -0.720 0.000 1.073 88 L CA 0.687 55.198 54.840 -0.548 0.000 0.745 88 L CB -0.386 41.437 42.059 -0.395 0.000 0.894 88 L HN 0.298 nan 8.230 nan 0.000 0.432 89 I N 0.221 120.603 120.570 -0.313 0.000 2.208 89 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 89 I C 2.250 178.296 176.117 -0.118 0.000 1.097 89 I CA 1.504 62.734 61.300 -0.116 0.000 1.363 89 I CB -1.196 36.772 38.000 -0.054 0.000 1.051 89 I HN 0.390 nan 8.210 nan 0.000 0.413 90 N N 1.140 119.759 118.700 -0.134 0.000 2.120 90 N HA -0.120 4.619 4.740 -0.001 0.000 0.188 90 N C 1.962 177.407 175.510 -0.109 0.000 1.024 90 N CA 1.549 54.552 53.050 -0.079 0.000 0.852 90 N CB -0.698 37.754 38.487 -0.060 0.000 1.003 90 N HN 0.414 nan 8.380 nan 0.000 0.424 91 G N -0.086 108.573 108.800 -0.234 0.000 2.422 91 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 91 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 91 G C 1.114 175.937 174.900 -0.128 0.000 1.146 91 G CA 0.554 45.519 45.100 -0.224 0.000 0.769 91 G HN 0.266 nan 8.290 nan 0.000 0.547 92 Y N 0.638 120.900 120.300 -0.063 0.000 2.200 92 Y HA 0.057 4.606 4.550 -0.001 0.000 0.290 92 Y C 2.739 178.641 175.900 0.004 0.000 1.137 92 Y CA -0.037 58.039 58.100 -0.040 0.000 1.163 92 Y CB -0.766 37.657 38.460 -0.060 0.000 0.988 92 Y HN 0.135 nan 8.280 nan 0.000 0.518 93 I N 0.018 120.677 120.570 0.148 0.000 2.208 93 I HA -0.372 3.797 4.170 -0.001 0.000 0.245 93 I C 2.803 178.979 176.117 0.098 0.000 1.097 93 I CA 1.780 63.157 61.300 0.128 0.000 1.363 93 I CB -0.931 37.128 38.000 0.098 0.000 1.051 93 I HN 0.379 nan 8.210 nan 0.000 0.413 94 Q N 1.142 120.979 119.800 0.061 0.000 2.124 94 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 94 Q C 2.133 178.171 176.000 0.063 0.000 0.977 94 Q CA 1.577 57.409 55.803 0.048 0.000 0.850 94 Q CB -0.729 28.019 28.738 0.018 0.000 0.901 94 Q HN 0.492 nan 8.270 nan 0.000 0.429 95 K N -0.243 120.207 120.400 0.082 0.000 2.148 95 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 95 K C 2.161 178.819 176.600 0.096 0.000 1.050 95 K CA 1.244 57.585 56.287 0.090 0.000 0.942 95 K CB -0.138 32.433 32.500 0.118 0.000 0.724 95 K HN 0.551 nan 8.250 nan 0.000 0.446 96 I N 1.110 121.750 120.570 0.117 0.000 2.202 96 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 96 I C 2.209 178.387 176.117 0.102 0.000 1.091 96 I CA 1.232 62.609 61.300 0.128 0.000 1.368 96 I CB -0.125 37.986 38.000 0.185 0.000 1.058 96 I HN -0.002 nan 8.210 nan 0.000 0.410 97 K N 0.712 121.167 120.400 0.091 0.000 2.103 97 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 97 K C 2.033 178.667 176.600 0.055 0.000 1.048 97 K CA 1.741 58.070 56.287 0.070 0.000 0.930 97 K CB -0.197 32.340 32.500 0.061 0.000 0.716 97 K HN 0.376 nan 8.250 nan 0.000 0.444 98 S N -1.312 114.421 115.700 0.054 0.000 2.575 98 S HA 0.143 4.613 4.470 -0.001 0.000 0.215 98 S C 1.316 175.942 174.600 0.044 0.000 0.966 98 S CA 0.294 58.519 58.200 0.043 0.000 0.911 98 S CB 0.318 63.541 63.200 0.038 0.000 0.780 98 S HN 0.405 nan 8.310 nan 0.000 0.514 99 G N 1.455 110.287 108.800 0.053 0.000 2.155 99 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.257 99 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.257 99 G C 0.529 175.460 174.900 0.050 0.000 0.983 99 G CA 0.561 45.692 45.100 0.051 0.000 0.676 99 G HN 0.601 nan 8.290 nan 0.000 0.528 100 E N -0.183 120.049 120.200 0.054 0.000 2.106 100 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 100 E C 0.562 177.198 176.600 0.060 0.000 0.984 100 E CA 1.196 57.627 56.400 0.053 0.000 0.806 100 E CB 0.039 29.771 29.700 0.054 0.000 0.750 100 E HN 0.627 nan 8.360 nan 0.000 0.458 101 E N 0.671 120.913 120.200 0.071 0.000 2.367 101 E HA 0.245 4.594 4.350 -0.001 0.000 0.273 101 E C -1.453 175.194 176.600 0.078 0.000 0.903 101 E CA -0.638 55.806 56.400 0.072 0.000 0.764 101 E CB 1.673 31.427 29.700 0.090 0.000 1.252 101 E HN -0.002 nan 8.360 nan 0.000 0.446 102 D N 0.553 120.994 120.400 0.069 0.000 2.264 102 D HA 0.138 4.777 4.640 -0.001 0.000 0.249 102 D C 0.674 177.044 176.300 0.117 0.000 1.070 102 D CA -0.307 53.751 54.000 0.097 0.000 0.912 102 D CB 0.709 41.555 40.800 0.077 0.000 1.193 102 D HN 0.324 nan 8.370 nan 0.000 0.427 103 F N 1.782 121.752 119.950 0.033 0.000 2.091 103 F HA -0.261 4.265 4.527 -0.001 0.000 0.299 103 F C 1.789 177.598 175.800 0.016 0.000 1.103 103 F CA 1.854 59.875 58.000 0.035 0.000 1.228 103 F CB 0.099 39.125 39.000 0.043 0.000 0.984 103 F HN 0.411 nan 8.300 nan 0.000 0.477 104 E N -0.488 119.851 120.200 0.233 0.000 2.077 104 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 104 E C 2.424 179.009 176.600 -0.024 0.000 0.989 104 E CA 1.371 57.846 56.400 0.125 0.000 0.800 104 E CB -0.697 29.085 29.700 0.137 0.000 0.746 104 E HN 0.321 nan 8.360 nan 0.000 0.452 105 S N -0.054 115.629 115.700 -0.029 0.000 2.356 105 S HA -0.075 4.395 4.470 -0.001 0.000 0.223 105 S C 1.811 176.315 174.600 -0.160 0.000 1.032 105 S CA 0.800 58.952 58.200 -0.080 0.000 1.005 105 S CB -0.216 62.959 63.200 -0.043 0.000 0.867 105 S HN 0.168 nan 8.310 nan 0.000 0.449 106 L N 0.960 122.090 121.223 -0.155 0.000 2.083 106 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 106 L C 2.855 179.537 176.870 -0.313 0.000 1.083 106 L CA 1.228 55.943 54.840 -0.208 0.000 0.752 106 L CB -0.697 41.236 42.059 -0.211 0.000 0.899 106 L HN 0.386 nan 8.230 nan 0.000 0.433 107 A N -0.964 121.649 122.820 -0.345 0.000 1.902 107 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 107 A C 2.534 180.020 177.584 -0.162 0.000 1.181 107 A CA 2.012 53.879 52.037 -0.284 0.000 0.623 107 A CB -0.634 18.212 19.000 -0.257 0.000 0.818 107 A HN 0.347 nan 8.150 nan 0.000 0.443 108 S N -0.919 114.682 115.700 -0.166 0.000 2.423 108 S HA -0.157 4.312 4.470 -0.001 0.000 0.231 108 S C 2.027 176.521 174.600 -0.176 0.000 1.014 108 S CA 1.519 59.620 58.200 -0.166 0.000 0.965 108 S CB -0.284 62.816 63.200 -0.167 0.000 0.785 108 S HN 0.696 nan 8.310 nan 0.000 0.495 109 Q N -1.363 118.236 119.800 -0.335 0.000 2.250 109 Q HA 0.148 4.488 4.340 -0.001 0.000 0.200 109 Q C 0.657 176.370 176.000 -0.479 0.000 0.941 109 Q CA 0.940 56.398 55.803 -0.575 0.000 0.872 109 Q CB 0.112 28.088 28.738 -1.271 0.000 0.965 109 Q HN 0.616 nan 8.270 nan 0.000 0.480 110 F N -0.994 118.935 119.950 -0.035 0.000 2.817 110 F HA 0.261 4.787 4.527 -0.001 0.000 0.333 110 F C 0.605 176.323 175.800 -0.137 0.000 1.085 110 F CA -0.542 57.370 58.000 -0.148 0.000 1.170 110 F CB 0.622 39.351 39.000 -0.451 0.000 1.066 110 F HN -0.243 nan 8.300 nan 0.000 0.564 111 S N 0.879 116.626 115.700 0.078 0.000 2.549 111 S HA 0.050 4.519 4.470 -0.001 0.000 0.279 111 S C 1.014 175.673 174.600 0.099 0.000 1.321 111 S CA -0.332 57.877 58.200 0.015 0.000 1.054 111 S CB 0.428 63.595 63.200 -0.055 0.000 0.899 111 S HN 0.154 nan 8.310 nan 0.000 0.497 112 D N 2.482 122.852 120.400 -0.049 0.000 2.349 112 D HA 0.040 4.679 4.640 -0.001 0.000 0.224 112 D C 0.613 176.934 176.300 0.034 0.000 1.029 112 D CA 0.226 54.157 54.000 -0.116 0.000 0.879 112 D CB -0.117 40.590 40.800 -0.154 0.000 0.906 112 D HN 0.457 nan 8.370 nan 0.000 0.528 113 C N 1.257 120.611 119.300 0.090 0.000 2.466 113 C HA 0.202 4.661 4.460 -0.001 0.000 0.379 113 C C 2.352 177.496 174.990 0.256 0.000 1.251 113 C CA -0.208 58.899 59.018 0.148 0.000 2.263 113 C CB 0.669 28.491 27.740 0.137 0.000 2.511 113 C HN 0.316 nan 8.230 nan 0.000 0.573 114 S N 2.361 118.181 115.700 0.199 0.000 2.507 114 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 114 S C 1.520 176.125 174.600 0.008 0.000 0.988 114 S CA 1.298 59.562 58.200 0.107 0.000 0.944 114 S CB -0.594 62.647 63.200 0.069 0.000 0.762 114 S HN 1.179 nan 8.310 nan 0.000 0.526 115 S N 1.450 117.193 115.700 0.072 0.000 2.547 115 S HA 0.209 4.679 4.470 -0.001 0.000 0.235 115 S C 1.883 176.492 174.600 0.014 0.000 0.980 115 S CA 0.475 58.713 58.200 0.063 0.000 0.941 115 S CB -0.690 62.610 63.200 0.166 0.000 0.763 115 S HN 0.769 nan 8.310 nan 0.000 0.532 116 A N 3.307 126.118 122.820 -0.015 0.000 1.986 116 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 116 A C 2.221 179.670 177.584 -0.224 0.000 1.171 116 A CA 1.853 53.833 52.037 -0.095 0.000 0.640 116 A CB -0.781 18.192 19.000 -0.044 0.000 0.811 116 A HN 0.877 nan 8.150 nan 0.000 0.451 117 K N -0.690 119.541 120.400 -0.282 0.000 2.211 117 K HA 0.176 4.495 4.320 -0.001 0.000 0.203 117 K C 1.275 177.787 176.600 -0.146 0.000 1.050 117 K CA 1.245 57.371 56.287 -0.270 0.000 0.945 117 K CB -0.299 32.041 32.500 -0.267 0.000 0.732 117 K HN 0.271 nan 8.250 nan 0.000 0.451 118 A N 1.688 124.458 122.820 -0.083 0.000 2.532 118 A HA 0.262 4.581 4.320 -0.001 0.000 0.273 118 A C -0.240 177.343 177.584 -0.002 0.000 1.342 118 A CA -0.508 51.510 52.037 -0.031 0.000 0.929 118 A CB -0.483 18.517 19.000 0.002 0.000 1.051 118 A HN 0.415 nan 8.150 nan 0.000 0.521 119 R N -1.673 118.808 120.500 -0.031 0.000 3.516 119 R HA -0.261 4.078 4.340 -0.001 0.000 0.271 119 R C 1.125 177.472 176.300 0.078 0.000 1.098 119 R CA 0.730 56.828 56.100 -0.003 0.000 0.732 119 R CB -2.207 28.099 30.300 0.009 0.000 1.152 119 R HN 1.632 nan 8.270 nan 0.000 0.455 120 G N -0.366 108.489 108.800 0.091 0.000 2.194 120 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.236 120 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.236 120 G C -0.171 174.895 174.900 0.278 0.000 0.987 120 G CA 0.096 45.317 45.100 0.203 0.000 0.635 120 G HN 0.529 nan 8.290 nan 0.000 0.520 121 D N 0.459 120.968 120.400 0.181 0.000 2.383 121 D HA 0.433 5.072 4.640 -0.001 0.000 0.252 121 D C 1.577 177.972 176.300 0.159 0.000 1.166 121 D CA -0.179 53.920 54.000 0.166 0.000 0.879 121 D CB 0.399 41.260 40.800 0.102 0.000 1.164 121 D HN 0.161 nan 8.370 nan 0.000 0.462 122 L N 3.127 124.461 121.223 0.185 0.000 2.607 122 L HA 0.346 4.685 4.340 -0.001 0.000 0.228 122 L C 1.428 178.391 176.870 0.154 0.000 1.123 122 L CA 0.181 55.103 54.840 0.137 0.000 0.890 122 L CB -0.702 41.417 42.059 0.101 0.000 1.103 122 L HN 0.748 nan 8.230 nan 0.000 0.468 123 G N 0.499 109.389 108.800 0.150 0.000 2.782 123 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.228 123 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.228 123 G C -0.214 174.792 174.900 0.177 0.000 1.372 123 G CA -0.499 44.678 45.100 0.129 0.000 0.862 123 G HN 0.388 nan 8.290 nan 0.000 0.547 124 A N -0.205 122.671 122.820 0.092 0.000 2.354 124 A HA 0.884 5.203 4.320 -0.001 0.000 0.269 124 A C -0.049 177.607 177.584 0.119 0.000 1.109 124 A CA 0.754 52.787 52.037 -0.006 0.000 0.800 124 A CB 0.046 19.020 19.000 -0.044 0.000 1.045 124 A HN 2.053 nan 8.150 nan 0.000 0.489 125 F N 0.420 120.384 119.950 0.024 0.000 2.613 125 F HA 0.735 5.261 4.527 -0.001 0.000 0.310 125 F C 0.215 176.106 175.800 0.151 0.000 1.085 125 F CA -0.663 57.383 58.000 0.077 0.000 0.945 125 F CB 1.118 40.175 39.000 0.095 0.000 1.298 125 F HN 0.576 nan 8.300 nan 0.000 0.455 126 S N 0.716 116.621 115.700 0.343 0.000 2.730 126 S HA 0.608 5.077 4.470 -0.001 0.000 0.284 126 S C -0.269 174.577 174.600 0.410 0.000 1.153 126 S CA -1.100 57.297 58.200 0.328 0.000 0.995 126 S CB 1.103 64.411 63.200 0.180 0.000 1.058 126 S HN 0.793 nan 8.310 nan 0.000 0.552 127 R N -0.132 120.488 120.500 0.200 0.000 2.537 127 R HA 0.431 4.770 4.340 -0.001 0.000 0.280 127 R C 1.363 177.704 176.300 0.068 0.000 1.058 127 R CA 1.154 57.271 56.100 0.029 0.000 1.057 127 R CB 0.161 30.319 30.300 -0.236 0.000 0.973 127 R HN 1.169 nan 8.270 nan 0.000 0.438 128 G N 1.592 110.438 108.800 0.077 0.000 2.194 128 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.236 128 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.236 128 G C 0.783 175.725 174.900 0.069 0.000 0.987 128 G CA 0.118 45.252 45.100 0.056 0.000 0.635 128 G HN 0.632 nan 8.290 nan 0.000 0.520 129 Q N -0.598 119.273 119.800 0.118 0.000 2.163 129 Q HA 0.252 4.591 4.340 -0.001 0.000 0.198 129 Q C 1.566 177.551 176.000 -0.026 0.000 0.954 129 Q CA 0.685 56.531 55.803 0.072 0.000 0.851 129 Q CB 0.112 28.935 28.738 0.142 0.000 0.928 129 Q HN 0.532 nan 8.270 nan 0.000 0.459 130 M N 0.631 120.200 119.600 -0.051 0.000 2.649 130 M HA 0.264 4.743 4.480 -0.001 0.000 0.294 130 M C 0.399 176.675 176.300 -0.040 0.000 1.206 130 M CA -0.423 54.782 55.300 -0.158 0.000 0.928 130 M CB 0.337 32.742 32.600 -0.325 0.000 1.571 130 M HN 0.053 nan 8.290 nan 0.000 0.501 131 Q N 0.513 120.281 119.800 -0.054 0.000 2.330 131 Q HA 0.062 4.402 4.340 -0.001 0.000 0.279 131 Q C 1.030 177.076 176.000 0.076 0.000 1.024 131 Q CA 0.522 56.332 55.803 0.011 0.000 0.900 131 Q CB -0.051 28.689 28.738 0.004 0.000 1.221 131 Q HN 0.620 nan 8.270 nan 0.000 0.396 132 K N 2.254 122.693 120.400 0.064 0.000 2.032 132 K HA -0.092 4.228 4.320 -0.001 0.000 0.209 132 K C -0.759 175.895 176.600 0.091 0.000 1.048 132 K CA 1.877 58.206 56.287 0.071 0.000 0.927 132 K CB -1.096 31.430 32.500 0.044 0.000 0.712 132 K HN 0.824 nan 8.250 nan 0.000 0.441 133 P HA -0.083 nan 4.420 nan 0.000 0.216 133 P C 1.218 178.570 177.300 0.087 0.000 1.150 133 P CA 1.117 64.272 63.100 0.090 0.000 0.837 133 P CB -0.161 31.602 31.700 0.106 0.000 0.786 134 F N 1.025 120.943 119.950 -0.054 0.000 2.113 134 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 134 F C 2.399 178.209 175.800 0.017 0.000 1.103 134 F CA 1.582 59.512 58.000 -0.118 0.000 1.248 134 F CB -0.480 38.373 39.000 -0.244 0.000 0.999 134 F HN -0.110 nan 8.300 nan 0.000 0.475 135 E N 0.004 120.367 120.200 0.272 0.000 2.085 135 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 135 E C 1.754 178.547 176.600 0.322 0.000 0.994 135 E CA 1.875 58.513 56.400 0.396 0.000 0.801 135 E CB -0.263 29.629 29.700 0.319 0.000 0.743 135 E HN 0.400 nan 8.360 nan 0.000 0.453 136 D N 0.237 120.726 120.400 0.149 0.000 2.084 136 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 136 D C 1.898 178.246 176.300 0.080 0.000 0.990 136 D CA 1.625 55.688 54.000 0.104 0.000 0.826 136 D CB -0.522 40.310 40.800 0.054 0.000 0.971 136 D HN 0.323 nan 8.370 nan 0.000 0.453 137 A N 0.452 123.263 122.820 -0.015 0.000 1.940 137 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 137 A C 2.428 179.952 177.584 -0.100 0.000 1.176 137 A CA 2.084 54.075 52.037 -0.077 0.000 0.631 137 A CB -0.582 18.324 19.000 -0.158 0.000 0.814 137 A HN 0.177 nan 8.150 nan 0.000 0.446 138 S N -1.106 114.513 115.700 -0.134 0.000 2.355 138 S HA -0.054 4.415 4.470 -0.001 0.000 0.222 138 S C 1.514 176.065 174.600 -0.082 0.000 1.031 138 S CA 1.304 59.427 58.200 -0.128 0.000 0.993 138 S CB -0.485 62.718 63.200 0.006 0.000 0.859 138 S HN 0.548 nan 8.310 nan 0.000 0.453 139 F N 1.554 121.481 119.950 -0.038 0.000 2.502 139 F HA 0.135 4.662 4.527 -0.001 0.000 0.298 139 F C 2.202 177.975 175.800 -0.045 0.000 1.111 139 F CA 0.501 58.474 58.000 -0.045 0.000 1.445 139 F CB -0.268 38.723 39.000 -0.016 0.000 1.081 139 F HN 0.185 nan 8.300 nan 0.000 0.558 140 A N -0.395 122.487 122.820 0.103 0.000 2.178 140 A HA 0.193 4.512 4.320 -0.001 0.000 0.211 140 A C 0.958 178.544 177.584 0.003 0.000 1.157 140 A CA 0.028 52.096 52.037 0.051 0.000 0.780 140 A CB -0.532 18.492 19.000 0.041 0.000 0.828 140 A HN 0.171 nan 8.150 nan 0.000 0.476 141 L N 0.776 121.980 121.223 -0.033 0.000 2.395 141 L HA 0.274 4.613 4.340 -0.001 0.000 0.269 141 L C 0.579 177.411 176.870 -0.062 0.000 1.133 141 L CA -0.546 54.261 54.840 -0.055 0.000 0.812 141 L CB 0.702 42.709 42.059 -0.087 0.000 1.125 141 L HN 0.300 nan 8.230 nan 0.000 0.452 142 R N 0.594 121.063 120.500 -0.052 0.000 2.637 142 R HA 0.250 4.589 4.340 -0.001 0.000 0.269 142 R C -0.246 176.009 176.300 -0.076 0.000 1.089 142 R CA -0.637 55.430 56.100 -0.055 0.000 1.177 142 R CB 0.400 30.677 30.300 -0.037 0.000 1.091 142 R HN 0.511 nan 8.270 nan 0.000 0.540 143 T N 1.046 115.553 114.554 -0.079 0.000 2.902 143 T HA 0.176 4.525 4.350 -0.001 0.000 0.301 143 T C 1.240 175.894 174.700 -0.077 0.000 1.012 143 T CA 1.155 63.202 62.100 -0.090 0.000 1.151 143 T CB 0.718 69.537 68.868 -0.081 0.000 0.946 143 T HN 0.873 nan 8.240 nan 0.000 0.542 144 G N 2.539 111.285 108.800 -0.090 0.000 2.195 144 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.246 144 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.246 144 G C -0.010 174.839 174.900 -0.085 0.000 0.984 144 G CA 0.217 45.267 45.100 -0.082 0.000 0.633 144 G HN 0.799 nan 8.290 nan 0.000 0.525 145 E N 0.144 120.293 120.200 -0.085 0.000 2.313 145 E HA 0.627 4.976 4.350 -0.001 0.000 0.272 145 E C 0.223 176.766 176.600 -0.095 0.000 1.038 145 E CA -0.759 55.599 56.400 -0.070 0.000 0.863 145 E CB 0.537 30.206 29.700 -0.053 0.000 1.060 145 E HN 0.339 nan 8.360 nan 0.000 0.402 146 M N 3.343 122.902 119.600 -0.069 0.000 2.336 146 M HA 0.237 4.717 4.480 -0.001 0.000 0.342 146 M C -0.343 175.958 176.300 0.003 0.000 1.128 146 M CA -0.498 54.767 55.300 -0.059 0.000 1.016 146 M CB 1.355 33.938 32.600 -0.029 0.000 1.665 146 M HN 0.611 nan 8.290 nan 0.000 0.445 147 S N 3.269 118.982 115.700 0.022 0.000 2.614 147 S HA 0.647 5.117 4.470 -0.001 0.000 0.265 147 S C 0.430 175.079 174.600 0.082 0.000 1.303 147 S CA -0.450 57.775 58.200 0.042 0.000 1.000 147 S CB 1.000 64.219 63.200 0.031 0.000 0.935 147 S HN 0.867 nan 8.310 nan 0.000 0.551 148 G N 0.185 109.032 108.800 0.079 0.000 2.516 148 G HA2 0.498 4.457 3.960 -0.001 0.000 0.276 148 G HA3 0.498 4.457 3.960 -0.001 0.000 0.276 148 G C -2.859 172.101 174.900 0.100 0.000 1.390 148 G CA -1.718 43.438 45.100 0.093 0.000 1.050 148 G HN 0.615 nan 8.290 nan 0.000 0.519 149 P HA 0.232 nan 4.420 nan 0.000 0.264 149 P C -0.611 176.716 177.300 0.044 0.000 1.193 149 P CA -0.086 63.011 63.100 -0.004 0.000 0.763 149 P CB 1.056 32.703 31.700 -0.088 0.000 0.810 150 V N 5.425 125.349 119.914 0.017 0.000 2.378 150 V HA 0.333 4.453 4.120 -0.001 0.000 0.288 150 V C -0.318 175.853 176.094 0.129 0.000 1.016 150 V CA -0.389 61.993 62.300 0.137 0.000 0.840 150 V CB 0.484 32.368 31.823 0.103 0.000 0.994 150 V HN 0.323 nan 8.190 nan 0.000 0.431 151 F N 3.694 123.756 119.950 0.187 0.000 2.411 151 F HA 0.645 5.172 4.527 -0.001 0.000 0.355 151 F C 0.853 176.777 175.800 0.208 0.000 1.117 151 F CA -0.282 57.840 58.000 0.203 0.000 1.139 151 F CB 1.635 40.718 39.000 0.138 0.000 1.120 151 F HN 0.586 nan 8.300 nan 0.000 0.493 152 T N -1.847 112.942 114.554 0.392 0.000 2.831 152 T HA 0.264 4.613 4.350 -0.001 0.000 0.287 152 T C 0.389 175.239 174.700 0.250 0.000 1.070 152 T CA -0.700 61.586 62.100 0.310 0.000 1.010 152 T CB 1.546 70.622 68.868 0.346 0.000 1.264 152 T HN 0.363 nan 8.240 nan 0.000 0.532 153 D N -0.233 120.273 120.400 0.178 0.000 2.350 153 D HA 0.034 4.674 4.640 -0.001 0.000 0.216 153 D C 1.691 178.028 176.300 0.061 0.000 0.968 153 D CA 0.830 54.898 54.000 0.112 0.000 0.894 153 D CB -0.182 40.667 40.800 0.081 0.000 0.909 153 D HN 0.441 nan 8.370 nan 0.000 0.520 154 S N -1.322 114.446 115.700 0.113 0.000 2.503 154 S HA 0.487 4.956 4.470 -0.001 0.000 0.217 154 S C 0.920 175.467 174.600 -0.088 0.000 0.999 154 S CA 0.297 58.518 58.200 0.035 0.000 0.914 154 S CB 1.083 64.361 63.200 0.131 0.000 0.782 154 S HN 0.522 nan 8.310 nan 0.000 0.520 155 G N 0.929 109.700 108.800 -0.049 0.000 2.384 155 G HA2 0.142 4.101 3.960 -0.001 0.000 0.150 155 G HA3 0.142 4.101 3.960 -0.001 0.000 0.150 155 G C -1.767 173.145 174.900 0.021 0.000 1.269 155 G CA -0.893 44.138 45.100 -0.114 0.000 1.094 155 G HN 0.193 nan 8.290 nan 0.000 0.467 156 I N 1.695 122.202 120.570 -0.105 0.000 2.498 156 I HA 0.484 4.653 4.170 -0.001 0.000 0.290 156 I C -0.499 175.540 176.117 -0.130 0.000 1.032 156 I CA -0.842 60.374 61.300 -0.140 0.000 1.073 156 I CB 2.093 39.907 38.000 -0.310 0.000 1.251 156 I HN 0.473 nan 8.210 nan 0.000 0.426 157 H N 5.848 124.938 119.070 0.033 0.000 2.621 157 H HA 0.612 5.167 4.556 -0.001 0.000 0.360 157 H C -0.917 174.495 175.328 0.141 0.000 1.163 157 H CA -0.845 55.301 56.048 0.165 0.000 1.194 157 H CB 2.884 32.874 29.762 0.379 0.000 1.649 157 H HN 0.339 nan 8.280 nan 0.000 0.532 158 I N 2.923 123.700 120.570 0.344 0.000 2.378 158 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 158 I C -0.201 176.223 176.117 0.512 0.000 0.992 158 I CA -0.366 61.152 61.300 0.364 0.000 1.154 158 I CB 1.431 39.649 38.000 0.362 0.000 1.315 158 I HN 0.242 nan 8.210 nan 0.000 0.448 159 I N 6.543 127.306 120.570 0.321 0.000 2.474 159 I HA 0.392 4.561 4.170 -0.001 0.000 0.294 159 I C -0.999 175.100 176.117 -0.030 0.000 1.005 159 I CA -0.863 60.566 61.300 0.214 0.000 1.113 159 I CB 2.217 40.201 38.000 -0.027 0.000 1.289 159 I HN 0.335 nan 8.210 nan 0.000 0.436 160 L N 6.745 127.822 121.223 -0.243 0.000 2.319 160 L HA 0.478 4.817 4.340 -0.001 0.000 0.281 160 L C -0.180 176.551 176.870 -0.232 0.000 1.005 160 L CA -0.292 54.280 54.840 -0.447 0.000 0.828 160 L CB 1.204 42.627 42.059 -1.059 0.000 1.227 160 L HN 0.556 nan 8.230 nan 0.000 0.415 161 R N 2.364 122.756 120.500 -0.180 0.000 2.267 161 R HA 0.306 4.645 4.340 -0.001 0.000 0.319 161 R C 0.456 176.667 176.300 -0.149 0.000 1.067 161 R CA 0.714 56.720 56.100 -0.158 0.000 0.936 161 R CB 0.786 30.985 30.300 -0.169 0.000 1.006 161 R HN 0.885 nan 8.270 nan 0.000 0.452 162 T N -0.135 114.341 114.554 -0.130 0.000 3.014 162 T HA 0.226 4.575 4.350 -0.001 0.000 0.250 162 T C 0.197 174.837 174.700 -0.101 0.000 1.060 162 T CA 0.030 62.067 62.100 -0.104 0.000 1.040 162 T CB 0.323 69.149 68.868 -0.071 0.000 0.971 162 T HN 0.643 nan 8.240 nan 0.000 0.497 163 E N 0.000 120.120 120.200 -0.133 0.000 2.725 163 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 163 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 163 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440