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 2e7v_1_A DATA FIRST_RESID 45 DATA SEQUENCE KKAYFYHSSF QILNVEYTEA LNSPATHEYR TLSERIEAMI TDEFRGSSLK DATA SEQUENCE SEFIRTHVVK LRKEGTGVVA DVVMKFRSXX XXNRKVMKTR IQSVLRRLSS DATA SEQUENCE SGNLEIAPSN EITSLTDQD 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 45 K HA 0.000 nan 4.320 nan 0.000 0.191 45 K C 0.000 176.539 176.600 -0.101 0.000 0.988 45 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 45 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 46 K N 0.220 120.519 120.400 -0.168 0.000 2.443 46 K HA 0.784 5.104 4.320 0.000 0.000 0.251 46 K C -1.279 175.133 176.600 -0.313 0.000 0.972 46 K CA -0.886 55.265 56.287 -0.228 0.000 0.833 46 K CB 2.509 34.837 32.500 -0.287 0.000 1.317 46 K HN 0.640 nan 8.250 nan 0.000 0.441 47 A N 2.079 124.750 122.820 -0.249 0.000 2.306 47 A HA 0.585 4.905 4.320 0.000 0.000 0.314 47 A C -1.432 176.046 177.584 -0.178 0.000 1.164 47 A CA -0.647 51.246 52.037 -0.239 0.000 0.822 47 A CB 0.341 19.233 19.000 -0.181 0.000 1.130 47 A HN 0.695 nan 8.150 nan 0.000 0.496 48 Y N 0.072 120.280 120.300 -0.153 0.000 2.477 48 Y HA 0.569 5.120 4.550 0.000 0.000 0.347 48 Y C -1.041 174.735 175.900 -0.207 0.000 0.981 48 Y CA -0.756 57.307 58.100 -0.060 0.000 1.033 48 Y CB 2.478 41.042 38.460 0.172 0.000 1.245 48 Y HN 0.634 nan 8.280 nan 0.000 0.455 49 F N 1.853 121.893 119.950 0.149 0.000 2.532 49 F HA 0.544 5.071 4.527 0.001 0.000 0.321 49 F C -1.050 174.660 175.800 -0.151 0.000 1.089 49 F CA -1.043 57.029 58.000 0.119 0.000 0.926 49 F CB 1.451 40.498 39.000 0.080 0.000 1.168 49 F HN 0.300 nan 8.300 nan 0.000 0.459 50 Y N 1.696 122.261 120.300 0.442 0.000 2.512 50 Y HA 0.494 5.044 4.550 0.000 0.000 0.348 50 Y C -0.292 175.811 175.900 0.338 0.000 0.990 50 Y CA -1.000 57.281 58.100 0.301 0.000 1.033 50 Y CB 2.020 40.627 38.460 0.245 0.000 1.259 50 Y HN 0.570 nan 8.280 nan 0.000 0.461 51 H N -1.013 118.218 119.070 0.268 0.000 2.961 51 H HA 0.892 5.448 4.556 0.000 0.000 0.371 51 H C -1.794 173.589 175.328 0.092 0.000 1.190 51 H CA -1.124 55.030 56.048 0.177 0.000 1.138 51 H CB 1.955 31.772 29.762 0.093 0.000 1.816 51 H HN 0.568 nan 8.280 nan 0.000 0.551 52 S N 0.688 116.419 115.700 0.053 0.000 2.596 52 S HA 0.405 4.875 4.470 0.000 0.000 0.270 52 S C -0.994 173.494 174.600 -0.187 0.000 1.155 52 S CA -0.932 57.136 58.200 -0.220 0.000 0.827 52 S CB 1.915 64.783 63.200 -0.553 0.000 1.130 52 S HN 0.641 nan 8.310 nan 0.000 0.467 53 S N 1.379 116.933 115.700 -0.243 0.000 2.438 53 S HA 0.608 5.078 4.470 0.000 0.000 0.316 53 S C -1.206 173.278 174.600 -0.194 0.000 1.084 53 S CA -0.446 57.696 58.200 -0.098 0.000 1.107 53 S CB -0.163 63.019 63.200 -0.030 0.000 0.981 53 S HN 0.449 nan 8.310 nan 0.000 0.466 54 F N 1.961 121.936 119.950 0.042 0.000 2.420 54 F HA 0.371 4.898 4.527 0.000 0.000 0.342 54 F C 0.783 176.596 175.800 0.022 0.000 1.113 54 F CA -0.914 57.105 58.000 0.032 0.000 1.059 54 F CB 0.999 40.021 39.000 0.036 0.000 1.128 54 F HN 0.379 nan 8.300 nan 0.000 0.475 55 Q N 3.207 123.127 119.800 0.200 0.000 2.297 55 Q HA 0.242 4.582 4.340 0.000 0.000 0.267 55 Q C -0.644 175.428 176.000 0.121 0.000 1.006 55 Q CA 0.118 55.993 55.803 0.121 0.000 0.896 55 Q CB 0.568 29.353 28.738 0.080 0.000 1.186 55 Q HN 0.339 nan 8.270 nan 0.000 0.392 56 I N 4.947 125.570 120.570 0.088 0.000 2.282 56 I HA 0.132 4.302 4.170 0.000 0.000 0.290 56 I C -0.117 176.025 176.117 0.041 0.000 1.090 56 I CA -0.232 61.101 61.300 0.056 0.000 1.231 56 I CB -0.477 37.547 38.000 0.040 0.000 1.434 56 I HN 0.543 nan 8.210 nan 0.000 0.487 57 L N 6.718 127.961 121.223 0.033 0.000 2.483 57 L HA 0.122 4.462 4.340 0.000 0.000 0.276 57 L C 0.971 177.851 176.870 0.017 0.000 1.213 57 L CA 0.032 54.887 54.840 0.026 0.000 0.843 57 L CB -0.238 41.833 42.059 0.020 0.000 1.107 57 L HN 0.683 nan 8.230 nan 0.000 0.487 58 N N -0.390 118.322 118.700 0.019 0.000 2.741 58 N HA -0.150 4.590 4.740 0.000 0.000 0.250 58 N C -1.050 174.470 175.510 0.016 0.000 1.115 58 N CA -0.009 53.051 53.050 0.015 0.000 0.724 58 N CB -1.012 37.480 38.487 0.008 0.000 1.090 58 N HN 0.260 nan 8.380 nan 0.000 0.558 59 V N 0.469 120.397 119.914 0.024 0.000 2.525 59 V HA 0.242 4.362 4.120 0.000 0.000 0.299 59 V C 0.189 176.310 176.094 0.045 0.000 1.034 59 V CA -0.734 61.580 62.300 0.023 0.000 0.863 59 V CB 1.879 33.710 31.823 0.013 0.000 0.999 59 V HN 0.165 nan 8.190 nan 0.000 0.423 60 E N 3.216 123.441 120.200 0.041 0.000 2.331 60 E HA 0.232 4.582 4.350 0.000 0.000 0.272 60 E C -1.276 175.374 176.600 0.082 0.000 1.036 60 E CA -0.551 55.889 56.400 0.067 0.000 0.864 60 E CB 0.913 30.643 29.700 0.050 0.000 1.035 60 E HN 0.652 nan 8.360 nan 0.000 0.408 61 Y N 4.009 124.318 120.300 0.015 0.000 2.436 61 Y HA 0.123 4.673 4.550 0.000 0.000 0.336 61 Y C -0.125 175.790 175.900 0.026 0.000 1.049 61 Y CA 0.161 58.272 58.100 0.019 0.000 1.294 61 Y CB 0.561 39.033 38.460 0.021 0.000 1.179 61 Y HN 0.520 nan 8.280 nan 0.000 0.520 62 T N 1.603 115.960 114.554 -0.328 0.000 2.926 62 T HA 0.281 4.631 4.350 0.000 0.000 0.289 62 T C 0.723 175.267 174.700 -0.260 0.000 1.054 62 T CA -0.913 61.089 62.100 -0.163 0.000 1.015 62 T CB 1.567 70.377 68.868 -0.097 0.000 1.167 62 T HN 0.567 nan 8.240 nan 0.000 0.526 63 E N 0.710 120.867 120.200 -0.072 0.000 2.130 63 E HA -0.162 4.188 4.350 0.000 0.000 0.196 63 E C 2.408 178.973 176.600 -0.058 0.000 0.998 63 E CA 1.671 58.056 56.400 -0.025 0.000 0.806 63 E CB -0.920 28.793 29.700 0.020 0.000 0.738 63 E HN 0.834 nan 8.360 nan 0.000 0.459 64 A N 1.090 123.872 122.820 -0.063 0.000 2.032 64 A HA -0.166 4.154 4.320 0.000 0.000 0.221 64 A C 2.243 179.816 177.584 -0.020 0.000 1.165 64 A CA 1.078 53.100 52.037 -0.024 0.000 0.645 64 A CB -0.648 18.350 19.000 -0.003 0.000 0.807 64 A HN 0.224 nan 8.150 nan 0.000 0.453 65 L N -0.529 120.590 121.223 -0.173 0.000 2.552 65 L HA -0.069 4.271 4.340 0.000 0.000 0.227 65 L C 1.608 178.544 176.870 0.111 0.000 1.146 65 L CA 0.324 55.077 54.840 -0.145 0.000 0.858 65 L CB -0.571 41.089 42.059 -0.665 0.000 0.969 65 L HN 0.320 nan 8.230 nan 0.000 0.451 66 N N -0.434 118.319 118.700 0.088 0.000 2.396 66 N HA -0.077 4.663 4.740 0.000 0.000 0.180 66 N C 0.765 176.347 175.510 0.120 0.000 1.028 66 N CA 0.450 53.617 53.050 0.196 0.000 0.893 66 N CB 0.192 38.768 38.487 0.149 0.000 0.967 66 N HN 0.064 nan 8.380 nan 0.000 0.440 67 S N 0.002 115.731 115.700 0.049 0.000 2.498 67 S HA 0.424 4.894 4.470 0.000 0.000 0.317 67 S C -2.157 172.221 174.600 -0.370 0.000 1.090 67 S CA -1.729 56.411 58.200 -0.100 0.000 1.089 67 S CB 1.698 64.863 63.200 -0.058 0.000 0.997 67 S HN -0.178 nan 8.310 nan 0.000 0.470 68 P HA 0.037 nan 4.420 nan 0.000 0.225 68 P C 0.953 177.929 177.300 -0.540 0.000 1.148 68 P CA 0.774 63.060 63.100 -1.356 0.000 0.779 68 P CB 0.132 31.335 31.700 -0.827 0.000 0.780 69 A N -0.869 121.786 122.820 -0.275 0.000 2.119 69 A HA 0.014 4.334 4.320 0.000 0.000 0.216 69 A C 1.222 178.782 177.584 -0.039 0.000 1.152 69 A CA 0.867 52.834 52.037 -0.116 0.000 0.708 69 A CB -1.419 17.534 19.000 -0.078 0.000 0.805 69 A HN 0.282 nan 8.150 nan 0.000 0.460 70 T N -3.771 110.773 114.554 -0.016 0.000 2.868 70 T HA 0.152 4.503 4.350 0.000 0.000 0.292 70 T C 1.088 175.857 174.700 0.115 0.000 1.028 70 T CA 0.282 62.420 62.100 0.063 0.000 1.059 70 T CB 0.470 69.383 68.868 0.076 0.000 0.991 70 T HN 0.402 nan 8.240 nan 0.000 0.531 71 H N 1.110 120.201 119.070 0.036 0.000 2.353 71 H HA -0.111 4.445 4.556 0.000 0.000 0.300 71 H C 1.615 176.975 175.328 0.053 0.000 1.090 71 H CA 2.381 58.452 56.048 0.039 0.000 1.327 71 H CB -0.048 29.727 29.762 0.021 0.000 1.383 71 H HN 0.811 nan 8.280 nan 0.000 0.508 72 E N -0.018 120.269 120.200 0.146 0.000 2.058 72 E HA -0.199 4.151 4.350 0.000 0.000 0.194 72 E C 2.131 178.742 176.600 0.019 0.000 0.997 72 E CA 1.489 57.927 56.400 0.063 0.000 0.801 72 E CB -0.606 29.136 29.700 0.070 0.000 0.746 72 E HN 0.487 nan 8.360 nan 0.000 0.450 73 Y N 1.255 121.521 120.300 -0.057 0.000 2.114 73 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 73 Y C 2.088 177.957 175.900 -0.052 0.000 1.143 73 Y CA 1.787 59.860 58.100 -0.046 0.000 1.135 73 Y CB -0.034 38.413 38.460 -0.022 0.000 0.980 73 Y HN -0.127 nan 8.280 nan 0.000 0.499 74 R N -0.796 119.853 120.500 0.249 0.000 2.096 74 R HA -0.132 4.208 4.340 0.000 0.000 0.235 74 R C 2.319 178.607 176.300 -0.020 0.000 1.127 74 R CA 1.959 58.138 56.100 0.132 0.000 0.968 74 R CB -0.752 29.588 30.300 0.066 0.000 0.861 74 R HN 0.545 nan 8.270 nan 0.000 0.440 75 T N -0.421 114.041 114.554 -0.153 0.000 2.857 75 T HA -0.080 4.271 4.350 0.000 0.000 0.266 75 T C 1.854 176.488 174.700 -0.110 0.000 1.048 75 T CA 0.731 62.717 62.100 -0.189 0.000 1.139 75 T CB -0.157 68.482 68.868 -0.381 0.000 0.874 75 T HN 0.100 nan 8.240 nan 0.000 0.455 76 L N 1.505 122.664 121.223 -0.107 0.000 2.056 76 L HA 0.165 4.505 4.340 0.000 0.000 0.207 76 L C 2.582 179.394 176.870 -0.096 0.000 1.078 76 L CA 1.576 56.357 54.840 -0.099 0.000 0.749 76 L CB -1.023 40.963 42.059 -0.122 0.000 0.901 76 L HN 0.226 nan 8.230 nan 0.000 0.433 77 S N -0.558 115.079 115.700 -0.104 0.000 2.382 77 S HA -0.221 4.249 4.470 0.000 0.000 0.228 77 S C 1.868 176.464 174.600 -0.007 0.000 1.027 77 S CA 1.414 59.576 58.200 -0.063 0.000 0.991 77 S CB -0.273 62.925 63.200 -0.004 0.000 0.823 77 S HN 0.628 nan 8.310 nan 0.000 0.469 78 E N 0.874 121.072 120.200 -0.004 0.000 2.106 78 E HA -0.195 4.156 4.350 0.000 0.000 0.192 78 E C 2.218 178.815 176.600 -0.005 0.000 0.984 78 E CA 0.839 57.243 56.400 0.007 0.000 0.806 78 E CB -0.014 29.684 29.700 -0.002 0.000 0.750 78 E HN 0.163 nan 8.360 nan 0.000 0.458 79 R N 1.018 121.502 120.500 -0.027 0.000 2.075 79 R HA -0.057 4.283 4.340 0.000 0.000 0.232 79 R C 2.128 178.406 176.300 -0.038 0.000 1.126 79 R CA 1.520 57.602 56.100 -0.031 0.000 0.963 79 R CB -0.690 29.586 30.300 -0.040 0.000 0.858 79 R HN 0.299 nan 8.270 nan 0.000 0.435 80 I N 0.458 120.999 120.570 -0.047 0.000 2.226 80 I HA -0.237 3.933 4.170 0.000 0.000 0.245 80 I C 2.020 178.110 176.117 -0.045 0.000 1.100 80 I CA 1.714 62.972 61.300 -0.069 0.000 1.374 80 I CB -0.285 37.669 38.000 -0.077 0.000 1.057 80 I HN 0.316 nan 8.210 nan 0.000 0.413 81 E N 0.747 120.949 120.200 0.004 0.000 2.106 81 E HA -0.185 4.165 4.350 0.000 0.000 0.192 81 E C 2.323 178.957 176.600 0.056 0.000 0.984 81 E CA 1.189 57.624 56.400 0.057 0.000 0.806 81 E CB -0.153 29.601 29.700 0.089 0.000 0.750 81 E HN 0.513 nan 8.360 nan 0.000 0.458 82 A N 0.868 123.703 122.820 0.025 0.000 1.898 82 A HA -0.169 4.151 4.320 0.000 0.000 0.216 82 A C 2.134 179.711 177.584 -0.011 0.000 1.181 82 A CA 1.186 53.233 52.037 0.017 0.000 0.620 82 A CB -0.367 18.636 19.000 0.005 0.000 0.819 82 A HN 0.127 nan 8.150 nan 0.000 0.442 83 M N -0.720 118.858 119.600 -0.038 0.000 2.086 83 M HA -0.099 4.381 4.480 0.000 0.000 0.261 83 M C 2.132 178.376 176.300 -0.093 0.000 1.067 83 M CA 1.643 56.900 55.300 -0.073 0.000 1.116 83 M CB -0.525 32.018 32.600 -0.096 0.000 1.348 83 M HN 0.381 nan 8.290 nan 0.000 0.407 84 I N -0.386 120.141 120.570 -0.072 0.000 2.226 84 I HA -0.268 3.902 4.170 0.000 0.000 0.245 84 I C 2.334 178.437 176.117 -0.024 0.000 1.100 84 I CA 1.338 62.621 61.300 -0.028 0.000 1.374 84 I CB -0.605 37.442 38.000 0.079 0.000 1.057 84 I HN 0.331 nan 8.210 nan 0.000 0.413 85 T N 0.081 114.628 114.554 -0.013 0.000 2.708 85 T HA -0.189 4.161 4.350 0.000 0.000 0.266 85 T C 1.527 176.152 174.700 -0.123 0.000 1.037 85 T CA 1.614 63.664 62.100 -0.083 0.000 1.146 85 T CB -0.321 68.624 68.868 0.128 0.000 0.865 85 T HN 0.301 nan 8.240 nan 0.000 0.435 86 D N 0.817 121.173 120.400 -0.073 0.000 2.123 86 D HA -0.083 4.557 4.640 0.000 0.000 0.196 86 D C 2.352 178.577 176.300 -0.126 0.000 0.992 86 D CA 0.842 54.797 54.000 -0.074 0.000 0.833 86 D CB -0.202 40.562 40.800 -0.060 0.000 0.954 86 D HN 0.319 nan 8.370 nan 0.000 0.455 87 E N 0.026 120.108 120.200 -0.197 0.000 2.051 87 E HA -0.129 4.222 4.350 0.000 0.000 0.192 87 E C 2.251 178.638 176.600 -0.355 0.000 0.991 87 E CA 0.599 56.818 56.400 -0.301 0.000 0.799 87 E CB -0.546 28.894 29.700 -0.433 0.000 0.748 87 E HN 0.402 nan 8.360 nan 0.000 0.449 88 F N 0.892 120.651 119.950 -0.318 0.000 2.234 88 F HA -0.078 4.449 4.527 0.000 0.000 0.299 88 F C 2.435 178.123 175.800 -0.187 0.000 1.087 88 F CA 0.617 58.428 58.000 -0.314 0.000 1.340 88 F CB -0.006 38.556 39.000 -0.731 0.000 1.031 88 F HN -0.115 nan 8.300 nan 0.000 0.500 89 R N 0.175 120.657 120.500 -0.029 0.000 2.152 89 R HA -0.035 4.305 4.340 0.000 0.000 0.232 89 R C 1.692 178.001 176.300 0.015 0.000 1.117 89 R CA 1.087 57.204 56.100 0.028 0.000 0.981 89 R CB -1.374 28.938 30.300 0.019 0.000 0.870 89 R HN 0.268 nan 8.270 nan 0.000 0.451 90 G N 0.732 109.514 108.800 -0.030 0.000 3.949 90 G HA2 0.188 4.149 3.960 0.000 0.000 0.295 90 G HA3 0.188 4.149 3.960 0.000 0.000 0.295 90 G C -0.178 174.697 174.900 -0.041 0.000 1.286 90 G CA 0.028 45.108 45.100 -0.033 0.000 1.171 90 G HN 0.285 nan 8.290 nan 0.000 0.586 91 S N -1.978 113.717 115.700 -0.008 0.000 2.806 91 S HA 0.509 4.979 4.470 0.000 0.000 0.306 91 S C 0.965 175.593 174.600 0.047 0.000 1.167 91 S CA -0.207 57.991 58.200 -0.003 0.000 0.847 91 S CB 1.393 64.573 63.200 -0.032 0.000 1.216 91 S HN -0.074 nan 8.310 nan 0.000 0.532 92 S N 0.091 115.819 115.700 0.046 0.000 2.603 92 S HA 0.199 4.669 4.470 0.000 0.000 0.229 92 S C 0.957 175.615 174.600 0.097 0.000 0.972 92 S CA 0.261 58.495 58.200 0.056 0.000 0.935 92 S CB -0.679 62.541 63.200 0.032 0.000 0.769 92 S HN 0.538 nan 8.310 nan 0.000 0.536 93 L N 1.367 122.688 121.223 0.163 0.000 2.818 93 L HA 0.188 4.529 4.340 0.000 0.000 0.243 93 L C 1.937 178.986 176.870 0.298 0.000 1.185 93 L CA -0.106 54.886 54.840 0.254 0.000 0.988 93 L CB 0.039 42.335 42.059 0.395 0.000 1.292 93 L HN 0.282 nan 8.230 nan 0.000 0.519 94 K N -0.315 120.209 120.400 0.206 0.000 2.152 94 K HA -0.176 4.144 4.320 0.000 0.000 0.206 94 K C 1.954 178.663 176.600 0.181 0.000 1.048 94 K CA 1.865 58.265 56.287 0.188 0.000 0.933 94 K CB -0.369 32.199 32.500 0.114 0.000 0.721 94 K HN 0.286 nan 8.250 nan 0.000 0.447 95 S N 0.088 115.876 115.700 0.146 0.000 2.496 95 S HA 0.024 4.494 4.470 0.000 0.000 0.224 95 S C 1.328 176.000 174.600 0.120 0.000 0.996 95 S CA 0.375 58.642 58.200 0.111 0.000 0.927 95 S CB 0.182 63.428 63.200 0.077 0.000 0.774 95 S HN 0.401 nan 8.310 nan 0.000 0.524 96 E N 0.567 120.879 120.200 0.186 0.000 2.251 96 E HA 0.331 4.681 4.350 0.000 0.000 0.194 96 E C 0.129 176.872 176.600 0.238 0.000 0.964 96 E CA -0.267 56.259 56.400 0.210 0.000 0.868 96 E CB -0.070 29.785 29.700 0.260 0.000 0.828 96 E HN 0.615 nan 8.360 nan 0.000 0.481 97 F N 1.166 121.185 119.950 0.115 0.000 2.543 97 F HA 0.074 4.601 4.527 0.000 0.000 0.375 97 F C 0.740 176.382 175.800 -0.264 0.000 1.075 97 F CA 0.220 58.057 58.000 -0.273 0.000 1.225 97 F CB 0.430 39.296 39.000 -0.223 0.000 1.099 97 F HN -0.111 nan 8.300 nan 0.000 0.561 98 I N 4.623 124.541 120.570 -1.086 0.000 2.681 98 I HA 0.132 4.302 4.170 0.000 0.000 0.247 98 I C 0.212 175.768 176.117 -0.935 0.000 1.091 98 I CA 0.079 60.936 61.300 -0.738 0.000 1.442 98 I CB 0.017 37.712 38.000 -0.508 0.000 1.219 98 I HN 0.616 nan 8.210 nan 0.000 0.451 99 R N -0.851 118.883 120.500 -1.276 0.000 2.765 99 R HA 0.492 4.832 4.340 0.000 0.000 0.277 99 R C -1.159 174.846 176.300 -0.493 0.000 1.028 99 R CA -0.700 54.942 56.100 -0.764 0.000 0.860 99 R CB 1.634 31.769 30.300 -0.274 0.000 1.270 99 R HN -0.145 nan 8.270 nan 0.000 0.484 100 T N -0.335 114.228 114.554 0.015 0.000 2.883 100 T HA 0.682 5.032 4.350 0.000 0.000 0.296 100 T C -1.877 172.992 174.700 0.282 0.000 1.117 100 T CA -0.531 61.687 62.100 0.196 0.000 1.006 100 T CB 1.298 70.371 68.868 0.342 0.000 1.191 100 T HN 0.902 nan 8.240 nan 0.000 0.508 101 H N -0.872 118.273 119.070 0.125 0.000 3.123 101 H HA 0.593 5.149 4.556 0.000 0.000 0.346 101 H C -1.732 173.672 175.328 0.127 0.000 1.138 101 H CA -1.040 55.073 56.048 0.108 0.000 1.273 101 H CB 0.174 29.986 29.762 0.083 0.000 1.926 101 H HN 0.418 nan 8.280 nan 0.000 0.524 102 V N 4.341 124.309 119.914 0.091 0.000 2.439 102 V HA -0.002 4.118 4.120 0.000 0.000 0.271 102 V C 1.675 177.819 176.094 0.082 0.000 1.040 102 V CA 0.457 62.785 62.300 0.046 0.000 1.002 102 V CB 0.779 32.633 31.823 0.051 0.000 1.000 102 V HN 0.832 nan 8.190 nan 0.000 0.477 103 V N 2.539 122.449 119.914 -0.006 0.000 2.788 103 V HA 0.236 4.356 4.120 0.000 0.000 0.251 103 V C 0.543 176.732 176.094 0.158 0.000 1.068 103 V CA 1.262 63.605 62.300 0.071 0.000 1.090 103 V CB -0.941 30.874 31.823 -0.014 0.000 0.710 103 V HN 0.984 nan 8.190 nan 0.000 0.467 104 K N -0.276 120.215 120.400 0.153 0.000 2.719 104 K HA 0.482 4.802 4.320 0.000 0.000 0.281 104 K C -1.903 174.765 176.600 0.112 0.000 1.018 104 K CA -0.884 55.536 56.287 0.222 0.000 0.866 104 K CB 0.843 33.458 32.500 0.190 0.000 1.437 104 K HN 0.120 nan 8.250 nan 0.000 0.379 105 L N 2.626 123.907 121.223 0.096 0.000 2.296 105 L HA 0.591 4.932 4.340 0.000 0.000 0.286 105 L C -0.159 176.824 176.870 0.188 0.000 1.023 105 L CA -0.847 54.011 54.840 0.030 0.000 0.812 105 L CB 1.625 43.560 42.059 -0.207 0.000 1.223 105 L HN 0.567 nan 8.230 nan 0.000 0.421 106 R N 2.135 122.714 120.500 0.131 0.000 2.832 106 R HA 0.455 4.795 4.340 0.000 0.000 0.271 106 R C -0.752 175.492 176.300 -0.093 0.000 0.996 106 R CA -1.008 55.121 56.100 0.048 0.000 0.977 106 R CB 2.644 32.951 30.300 0.011 0.000 1.168 106 R HN 0.405 nan 8.270 nan 0.000 0.482 107 K N 1.983 122.115 120.400 -0.448 0.000 2.211 107 K HA 0.186 4.506 4.320 0.000 0.000 0.275 107 K C -0.970 175.449 176.600 -0.301 0.000 1.024 107 K CA -0.209 55.653 56.287 -0.707 0.000 0.887 107 K CB 1.070 32.682 32.500 -1.479 0.000 1.084 107 K HN 0.534 nan 8.250 nan 0.000 0.463 108 E N 3.299 123.400 120.200 -0.165 0.000 2.244 108 E HA 0.268 4.618 4.350 0.000 0.000 0.260 108 E C 0.024 176.589 176.600 -0.058 0.000 0.884 108 E CA -0.329 56.019 56.400 -0.087 0.000 0.777 108 E CB 1.662 31.337 29.700 -0.042 0.000 1.197 108 E HN 1.007 nan 8.360 nan 0.000 0.416 109 G N 2.759 111.527 108.800 -0.053 0.000 2.543 109 G HA2 -0.401 3.559 3.960 0.000 0.000 0.286 109 G HA3 -0.401 3.559 3.960 0.000 0.000 0.286 109 G C 0.833 175.720 174.900 -0.023 0.000 1.153 109 G CA 0.705 45.789 45.100 -0.026 0.000 0.968 109 G HN 0.636 nan 8.290 nan 0.000 0.544 110 T N -0.910 113.650 114.554 0.009 0.000 3.040 110 T HA 0.597 4.947 4.350 0.000 0.000 0.266 110 T C 1.244 175.994 174.700 0.083 0.000 1.005 110 T CA 1.195 63.323 62.100 0.046 0.000 0.906 110 T CB 0.628 69.526 68.868 0.049 0.000 1.082 110 T HN 1.753 nan 8.240 nan 0.000 0.531 111 G N 0.982 109.815 108.800 0.055 0.000 2.537 111 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 111 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 111 G C -1.027 173.936 174.900 0.104 0.000 1.310 111 G CA -0.581 44.565 45.100 0.077 0.000 1.027 111 G HN 0.318 nan 8.290 nan 0.000 0.505 112 V N -0.776 119.208 119.914 0.117 0.000 2.628 112 V HA 0.591 4.711 4.120 0.000 0.000 0.306 112 V C -0.397 175.751 176.094 0.090 0.000 1.045 112 V CA -0.635 61.754 62.300 0.148 0.000 0.905 112 V CB 1.766 33.691 31.823 0.169 0.000 0.997 112 V HN 0.466 nan 8.190 nan 0.000 0.436 113 V N 2.583 122.546 119.914 0.082 0.000 2.656 113 V HA 0.825 4.945 4.120 0.000 0.000 0.307 113 V C 0.024 176.172 176.094 0.089 0.000 1.051 113 V CA -0.528 61.820 62.300 0.079 0.000 0.893 113 V CB 1.981 33.834 31.823 0.050 0.000 0.999 113 V HN 1.042 nan 8.190 nan 0.000 0.426 114 A N 3.004 125.898 122.820 0.124 0.000 2.303 114 A HA 0.716 5.036 4.320 0.000 0.000 0.320 114 A C -0.722 176.967 177.584 0.174 0.000 1.192 114 A CA -0.625 51.483 52.037 0.118 0.000 0.821 114 A CB 0.512 19.569 19.000 0.095 0.000 1.188 114 A HN 0.748 nan 8.150 nan 0.000 0.492 115 D N 2.100 122.575 120.400 0.124 0.000 2.313 115 D HA 0.416 5.056 4.640 0.000 0.000 0.239 115 D C -0.483 175.894 176.300 0.128 0.000 1.142 115 D CA 0.288 54.364 54.000 0.127 0.000 0.847 115 D CB 1.620 42.470 40.800 0.082 0.000 1.082 115 D HN 0.153 nan 8.370 nan 0.000 0.480 116 V N 2.710 122.752 119.914 0.214 0.000 2.495 116 V HA 0.329 4.450 4.120 0.000 0.000 0.298 116 V C 0.269 176.476 176.094 0.188 0.000 1.031 116 V CA -0.868 61.551 62.300 0.199 0.000 0.871 116 V CB 2.261 34.327 31.823 0.404 0.000 0.988 116 V HN 0.218 nan 8.190 nan 0.000 0.432 117 V N 5.969 125.884 119.914 0.000 0.000 2.483 117 V HA 0.562 4.682 4.120 0.000 0.000 0.295 117 V C -0.123 176.106 176.094 0.224 0.000 1.035 117 V CA -0.369 61.998 62.300 0.112 0.000 0.896 117 V CB 1.722 33.518 31.823 -0.045 0.000 0.986 117 V HN 0.860 nan 8.190 nan 0.000 0.447 118 M N 4.930 124.736 119.600 0.344 0.000 2.259 118 M HA 0.500 4.980 4.480 0.000 0.000 0.304 118 M C -0.699 175.654 176.300 0.089 0.000 1.019 118 M CA -0.366 55.055 55.300 0.203 0.000 0.922 118 M CB 2.143 34.956 32.600 0.355 0.000 1.600 118 M HN 0.475 nan 8.290 nan 0.000 0.433 119 K N 2.951 123.116 120.400 -0.391 0.000 2.206 119 K HA 0.724 5.044 4.320 0.000 0.000 0.264 119 K C -1.867 174.175 176.600 -0.931 0.000 0.967 119 K CA -0.285 55.645 56.287 -0.596 0.000 0.844 119 K CB 1.085 33.250 32.500 -0.559 0.000 1.099 119 K HN 0.506 nan 8.250 nan 0.000 0.441 120 F N 2.208 121.991 119.950 -0.280 0.000 2.577 120 F HA 0.483 5.010 4.527 0.000 0.000 0.318 120 F C -0.066 175.630 175.800 -0.174 0.000 1.065 120 F CA -0.988 56.915 58.000 -0.162 0.000 0.929 120 F CB 1.727 40.739 39.000 0.020 0.000 1.237 120 F HN 0.456 nan 8.300 nan 0.000 0.468 121 R N 0.876 121.400 120.500 0.040 0.000 2.589 121 R HA 0.925 5.265 4.340 0.000 0.000 0.293 121 R C -0.847 175.445 176.300 -0.013 0.000 0.963 121 R CA -0.531 55.538 56.100 -0.052 0.000 0.905 121 R CB 2.061 32.321 30.300 -0.065 0.000 1.144 121 R HN 0.688 nan 8.270 nan 0.000 0.459 128 R N 1.893 122.302 120.500 -0.151 0.000 2.193 128 R HA 0.095 4.435 4.340 0.000 0.000 0.213 128 R C 0.990 177.258 176.300 -0.054 0.000 1.055 128 R CA 0.418 56.316 56.100 -0.336 0.000 0.995 128 R CB -0.007 30.025 30.300 -0.448 0.000 0.893 128 R HN 0.383 nan 8.270 nan 0.000 0.459 129 K N 1.134 121.516 120.400 -0.031 0.000 2.062 129 K HA 0.003 4.323 4.320 0.000 0.000 0.205 129 K C 2.156 178.746 176.600 -0.016 0.000 1.051 129 K CA 0.995 57.277 56.287 -0.009 0.000 0.941 129 K CB -0.251 32.244 32.500 -0.009 0.000 0.719 129 K HN 0.068 nan 8.250 nan 0.000 0.440 130 V N 1.816 121.727 119.914 -0.005 0.000 2.261 130 V HA -0.259 3.861 4.120 0.000 0.000 0.246 130 V C 2.494 178.562 176.094 -0.044 0.000 1.047 130 V CA 1.861 64.156 62.300 -0.007 0.000 1.015 130 V CB -0.455 31.383 31.823 0.026 0.000 0.642 130 V HN 0.229 nan 8.190 nan 0.000 0.446 131 M N 0.418 119.997 119.600 -0.034 0.000 2.149 131 M HA -0.201 4.279 4.480 0.000 0.000 0.261 131 M C 2.084 178.156 176.300 -0.380 0.000 1.064 131 M CA 1.956 57.165 55.300 -0.151 0.000 1.102 131 M CB -0.743 31.851 32.600 -0.010 0.000 1.369 131 M HN 0.270 nan 8.290 nan 0.000 0.408 132 K N -0.938 119.285 120.400 -0.295 0.000 2.032 132 K HA -0.177 4.143 4.320 0.000 0.000 0.209 132 K C 1.741 178.216 176.600 -0.209 0.000 1.048 132 K CA 2.169 58.262 56.287 -0.324 0.000 0.927 132 K CB -0.438 32.033 32.500 -0.050 0.000 0.712 132 K HN 0.628 nan 8.250 nan 0.000 0.441 133 T N -1.173 113.306 114.554 -0.124 0.000 2.833 133 T HA -0.122 4.229 4.350 0.000 0.000 0.269 133 T C 1.859 176.506 174.700 -0.088 0.000 1.054 133 T CA 1.073 63.124 62.100 -0.083 0.000 1.135 133 T CB -0.289 68.548 68.868 -0.052 0.000 0.869 133 T HN 0.301 nan 8.240 nan 0.000 0.466 134 R N 0.578 121.010 120.500 -0.113 0.000 2.090 134 R HA 0.228 4.568 4.340 0.000 0.000 0.228 134 R C 2.562 178.812 176.300 -0.083 0.000 1.110 134 R CA 1.310 57.357 56.100 -0.089 0.000 0.973 134 R CB -0.517 29.728 30.300 -0.092 0.000 0.869 134 R HN 0.408 nan 8.270 nan 0.000 0.440 135 I N 1.104 121.573 120.570 -0.169 0.000 2.252 135 I HA -0.284 3.886 4.170 0.000 0.000 0.245 135 I C 2.303 178.422 176.117 0.004 0.000 1.102 135 I CA 1.414 62.675 61.300 -0.065 0.000 1.385 135 I CB -0.286 37.524 38.000 -0.317 0.000 1.064 135 I HN 0.220 nan 8.210 nan 0.000 0.414 136 Q N 0.132 119.901 119.800 -0.052 0.000 2.181 136 Q HA -0.183 4.157 4.340 0.000 0.000 0.205 136 Q C 2.336 178.320 176.000 -0.027 0.000 0.980 136 Q CA 1.711 57.499 55.803 -0.025 0.000 0.862 136 Q CB -0.130 28.584 28.738 -0.039 0.000 0.905 136 Q HN 0.392 nan 8.270 nan 0.000 0.429 137 S N -0.292 115.384 115.700 -0.041 0.000 2.447 137 S HA -0.066 4.404 4.470 0.000 0.000 0.233 137 S C 1.897 176.453 174.600 -0.074 0.000 1.006 137 S CA 0.671 58.843 58.200 -0.047 0.000 0.957 137 S CB 0.136 63.311 63.200 -0.042 0.000 0.773 137 S HN 0.155 nan 8.310 nan 0.000 0.507 138 V N 1.575 121.428 119.914 -0.102 0.000 2.426 138 V HA 0.029 4.149 4.120 0.000 0.000 0.242 138 V C 2.034 177.992 176.094 -0.227 0.000 1.036 138 V CA 1.029 63.190 62.300 -0.232 0.000 1.044 138 V CB -0.581 30.965 31.823 -0.461 0.000 0.688 138 V HN 0.413 nan 8.190 nan 0.000 0.462 139 L N 0.088 121.242 121.223 -0.114 0.000 2.131 139 L HA -0.185 4.155 4.340 0.000 0.000 0.210 139 L C 2.658 179.529 176.870 0.002 0.000 1.092 139 L CA 1.641 56.480 54.840 -0.002 0.000 0.759 139 L CB -0.644 41.518 42.059 0.171 0.000 0.903 139 L HN 0.289 nan 8.230 nan 0.000 0.435 140 R N 0.666 121.154 120.500 -0.020 0.000 2.159 140 R HA -0.148 4.192 4.340 0.000 0.000 0.237 140 R C 2.345 178.624 176.300 -0.034 0.000 1.131 140 R CA 1.128 57.217 56.100 -0.017 0.000 0.982 140 R CB -0.027 30.258 30.300 -0.025 0.000 0.868 140 R HN 0.322 nan 8.270 nan 0.000 0.453 141 R N -0.178 120.282 120.500 -0.068 0.000 2.189 141 R HA -0.058 4.282 4.340 0.000 0.000 0.223 141 R C 1.930 178.189 176.300 -0.070 0.000 1.092 141 R CA 0.883 56.936 56.100 -0.077 0.000 0.989 141 R CB -0.108 30.123 30.300 -0.114 0.000 0.876 141 R HN 0.291 nan 8.270 nan 0.000 0.457 142 L N 0.146 121.330 121.223 -0.065 0.000 2.446 142 L HA 0.060 4.400 4.340 0.000 0.000 0.219 142 L C 1.052 177.915 176.870 -0.012 0.000 1.116 142 L CA 0.104 54.911 54.840 -0.055 0.000 0.844 142 L CB 0.211 42.225 42.059 -0.076 0.000 0.970 142 L HN -0.017 nan 8.230 nan 0.000 0.457 143 S N -1.599 114.105 115.700 0.007 0.000 2.565 143 S HA 0.341 4.811 4.470 0.000 0.000 0.290 143 S C 0.786 175.389 174.600 0.004 0.000 1.150 143 S CA -0.499 57.713 58.200 0.021 0.000 1.058 143 S CB 1.628 64.851 63.200 0.038 0.000 1.032 143 S HN 0.061 nan 8.310 nan 0.000 0.510 144 S N 1.537 117.242 115.700 0.007 0.000 2.687 144 S HA 0.109 4.580 4.470 0.000 0.000 0.247 144 S C 1.103 175.705 174.600 0.003 0.000 1.050 144 S CA 0.139 58.340 58.200 0.001 0.000 1.063 144 S CB 0.576 63.775 63.200 -0.002 0.000 1.039 144 S HN 0.807 nan 8.310 nan 0.000 0.580 145 S N -0.050 115.655 115.700 0.009 0.000 2.578 145 S HA 0.506 4.977 4.470 0.000 0.000 0.228 145 S C 1.397 176.001 174.600 0.006 0.000 1.022 145 S CA 0.622 58.826 58.200 0.007 0.000 0.967 145 S CB 0.650 63.856 63.200 0.010 0.000 0.914 145 S HN 0.687 nan 8.310 nan 0.000 0.515 146 G N 1.256 110.061 108.800 0.008 0.000 2.213 146 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 146 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 146 G C -0.132 174.773 174.900 0.008 0.000 0.991 146 G CA -0.121 44.982 45.100 0.005 0.000 0.629 146 G HN 0.577 nan 8.290 nan 0.000 0.517 147 N N -0.134 118.575 118.700 0.016 0.000 2.483 147 N HA 0.582 5.322 4.740 0.000 0.000 0.269 147 N C 0.256 175.791 175.510 0.042 0.000 1.209 147 N CA -0.399 52.662 53.050 0.018 0.000 0.969 147 N CB 0.810 39.311 38.487 0.024 0.000 1.173 147 N HN 0.195 nan 8.380 nan 0.000 0.475 148 L N 2.077 123.313 121.223 0.020 0.000 2.433 148 L HA 0.145 4.485 4.340 0.000 0.000 0.284 148 L C 0.299 177.288 176.870 0.199 0.000 1.120 148 L CA 0.323 55.191 54.840 0.046 0.000 0.879 148 L CB -0.596 41.337 42.059 -0.209 0.000 1.232 148 L HN 0.662 nan 8.230 nan 0.000 0.454 149 E N 4.321 124.706 120.200 0.309 0.000 2.446 149 E HA 0.766 5.116 4.350 0.000 0.000 0.276 149 E C -1.105 175.599 176.600 0.173 0.000 0.969 149 E CA -0.988 55.563 56.400 0.253 0.000 0.800 149 E CB 2.564 32.334 29.700 0.116 0.000 1.341 149 E HN 0.293 nan 8.360 nan 0.000 0.460 150 I N 0.446 121.055 120.570 0.064 0.000 2.610 150 I HA 0.465 4.635 4.170 0.000 0.000 0.289 150 I C -1.272 174.828 176.117 -0.028 0.000 1.163 150 I CA -0.974 60.292 61.300 -0.056 0.000 1.044 150 I CB 2.204 40.087 38.000 -0.195 0.000 1.251 150 I HN 0.734 nan 8.210 nan 0.000 0.424 151 A N 7.177 129.976 122.820 -0.034 0.000 2.316 151 A HA 0.662 4.982 4.320 0.000 0.000 0.324 151 A C -2.107 175.457 177.584 -0.033 0.000 1.375 151 A CA -1.453 50.571 52.037 -0.022 0.000 0.882 151 A CB 0.411 19.402 19.000 -0.014 0.000 1.152 151 A HN 0.500 nan 8.150 nan 0.000 0.512 152 P HA -0.090 nan 4.420 nan 0.000 0.216 152 P C 0.570 177.855 177.300 -0.025 0.000 1.150 152 P CA 1.418 64.497 63.100 -0.034 0.000 0.837 152 P CB 0.401 32.082 31.700 -0.031 0.000 0.786 153 S N -1.495 114.195 115.700 -0.017 0.000 2.547 153 S HA 0.426 4.896 4.470 0.000 0.000 0.281 153 S C -1.015 173.580 174.600 -0.010 0.000 1.118 153 S CA -0.812 57.380 58.200 -0.013 0.000 0.947 153 S CB 0.228 63.424 63.200 -0.008 0.000 1.053 153 S HN -0.155 nan 8.310 nan 0.000 0.482 154 N N 2.685 121.379 118.700 -0.010 0.000 2.422 154 N HA 0.261 5.001 4.740 0.000 0.000 0.266 154 N C -0.759 174.749 175.510 -0.005 0.000 1.007 154 N CA -0.543 52.502 53.050 -0.008 0.000 0.941 154 N CB 1.210 39.690 38.487 -0.011 0.000 1.115 154 N HN 0.652 nan 8.380 nan 0.000 0.492 155 E N 2.787 122.986 120.200 -0.002 0.000 2.289 155 E HA 0.210 4.560 4.350 0.000 0.000 0.278 155 E C -0.774 175.825 176.600 -0.001 0.000 1.032 155 E CA -0.397 56.003 56.400 -0.000 0.000 0.854 155 E CB 0.614 30.316 29.700 0.002 0.000 1.046 155 E HN 0.473 nan 8.360 nan 0.000 0.409 156 I N 4.620 125.189 120.570 -0.001 0.000 2.330 156 I HA 0.116 4.287 4.170 0.000 0.000 0.289 156 I C 0.963 177.080 176.117 -0.000 0.000 1.001 156 I CA -0.204 61.095 61.300 -0.002 0.000 1.193 156 I CB 1.576 39.574 38.000 -0.003 0.000 1.345 156 I HN 0.680 nan 8.210 nan 0.000 0.461 157 T N -0.215 114.339 114.554 -0.000 0.000 2.975 157 T HA 0.183 4.533 4.350 0.000 0.000 0.257 157 T C 0.518 175.218 174.700 0.000 0.000 1.003 157 T CA -0.078 62.022 62.100 0.001 0.000 0.932 157 T CB 0.226 69.095 68.868 0.002 0.000 1.087 157 T HN 0.562 nan 8.240 nan 0.000 0.512 158 S N 0.097 115.797 115.700 -0.001 0.000 2.697 158 S HA 0.698 5.168 4.470 0.000 0.000 0.289 158 S C -0.373 174.226 174.600 -0.002 0.000 1.149 158 S CA -0.870 57.330 58.200 -0.001 0.000 0.850 158 S CB 1.377 64.576 63.200 -0.001 0.000 1.151 158 S HN -0.038 nan 8.310 nan 0.000 0.491 159 L N 1.583 122.805 121.223 -0.002 0.000 2.667 159 L HA 0.364 4.704 4.340 0.000 0.000 0.232 159 L C 0.980 177.849 176.870 -0.003 0.000 1.138 159 L CA 0.606 55.444 54.840 -0.002 0.000 0.921 159 L CB -0.330 41.728 42.059 -0.002 0.000 1.180 159 L HN 1.038 nan 8.230 nan 0.000 0.487 160 T N -4.753 109.799 114.554 -0.003 0.000 2.912 160 T HA 0.335 4.685 4.350 0.000 0.000 0.288 160 T C -0.208 174.490 174.700 -0.003 0.000 1.030 160 T CA -0.836 61.262 62.100 -0.003 0.000 1.020 160 T CB 2.162 71.028 68.868 -0.003 0.000 1.056 160 T HN -0.075 nan 8.240 nan 0.000 0.480 161 D N 1.013 121.410 120.400 -0.004 0.000 2.346 161 D HA 0.033 4.673 4.640 0.000 0.000 0.267 161 D C 0.637 176.934 176.300 -0.004 0.000 1.320 161 D CA 0.308 54.305 54.000 -0.005 0.000 0.951 161 D CB 0.913 41.710 40.800 -0.005 0.000 1.079 161 D HN 0.696 nan 8.370 nan 0.000 0.509 162 Q N 2.450 122.248 119.800 -0.004 0.000 2.360 162 Q HA 0.064 4.404 4.340 0.000 0.000 0.202 162 Q C -0.173 175.824 176.000 -0.004 0.000 0.915 162 Q CA -0.274 55.527 55.803 -0.003 0.000 0.943 162 Q CB 0.183 28.919 28.738 -0.002 0.000 1.064 162 Q HN 0.676 nan 8.270 nan 0.000 0.511 163 D N 0.000 120.397 120.400 -0.005 0.000 6.856 163 D HA 0.000 4.640 4.640 0.000 0.000 0.175 163 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 163 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 163 D HN 0.000 nan 8.370 nan 0.000 0.683