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 1hjc_1_A DATA FIRST_RESID 60 DATA SEQUENCE GELVRTDSPN FLCSVLPTHW RCNKTLPIAF KVVALGDVPD GTLVTVMAGN DATA SEQUENCE DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT ITVFTNPPQV DATA SEQUENCE ATYHRAIKIT VDGPREPR 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 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 60 G C 0.000 174.886 174.900 -0.023 0.000 0.946 60 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 61 E N 0.066 120.257 120.200 -0.016 0.000 2.534 61 E HA 0.250 4.600 4.350 0.000 0.000 0.264 61 E C -0.348 176.233 176.600 -0.032 0.000 0.981 61 E CA 0.629 57.020 56.400 -0.016 0.000 0.948 61 E CB 0.843 30.542 29.700 -0.001 0.000 0.934 61 E HN 0.358 nan 8.360 nan 0.000 0.459 62 L N 1.891 123.090 121.223 -0.040 0.000 2.422 62 L HA 0.487 4.827 4.340 0.000 0.000 0.264 62 L C -0.334 176.490 176.870 -0.078 0.000 0.984 62 L CA -0.943 53.857 54.840 -0.067 0.000 0.819 62 L CB 2.219 44.239 42.059 -0.066 0.000 1.330 62 L HN 0.239 nan 8.230 nan 0.000 0.410 63 V N 2.748 122.583 119.914 -0.130 0.000 3.046 63 V HA 0.581 4.701 4.120 0.000 0.000 0.316 63 V C -0.402 175.584 176.094 -0.180 0.000 1.104 63 V CA -0.632 61.566 62.300 -0.170 0.000 1.006 63 V CB 2.572 34.219 31.823 -0.293 0.000 1.058 63 V HN 0.703 nan 8.190 nan 0.000 0.440 64 R N 1.708 122.124 120.500 -0.140 0.000 2.500 64 R HA 0.524 4.864 4.340 0.000 0.000 0.275 64 R C -0.021 176.214 176.300 -0.109 0.000 1.051 64 R CA -0.008 56.037 56.100 -0.092 0.000 1.088 64 R CB 1.548 31.819 30.300 -0.047 0.000 1.063 64 R HN 0.955 nan 8.270 nan 0.000 0.511 65 T N -2.850 111.683 114.554 -0.035 0.000 2.864 65 T HA 0.117 4.467 4.350 0.000 0.000 0.276 65 T C 0.820 175.561 174.700 0.070 0.000 1.006 65 T CA -0.727 61.380 62.100 0.012 0.000 0.970 65 T CB 0.721 69.628 68.868 0.066 0.000 1.420 65 T HN 0.341 nan 8.240 nan 0.000 0.601 66 D N 0.432 120.898 120.400 0.110 0.000 2.264 66 D HA 0.031 4.671 4.640 0.000 0.000 0.208 66 D C 0.737 177.097 176.300 0.100 0.000 0.966 66 D CA 0.814 54.891 54.000 0.128 0.000 0.864 66 D CB -0.056 40.824 40.800 0.133 0.000 0.933 66 D HN 0.521 nan 8.370 nan 0.000 0.499 67 S N -0.364 115.405 115.700 0.115 0.000 2.475 67 S HA 0.354 4.824 4.470 0.000 0.000 0.298 67 S C -2.050 172.614 174.600 0.106 0.000 1.119 67 S CA -1.424 56.858 58.200 0.138 0.000 1.085 67 S CB 1.935 65.284 63.200 0.249 0.000 1.028 67 S HN -0.128 nan 8.310 nan 0.000 0.489 68 P HA 0.071 nan 4.420 nan 0.000 0.242 68 P C 0.063 177.326 177.300 -0.062 0.000 1.197 68 P CA 0.495 63.595 63.100 0.000 0.000 0.765 68 P CB 0.046 31.744 31.700 -0.002 0.000 0.936 69 N N -0.927 117.722 118.700 -0.086 0.000 2.220 69 N HA 0.137 4.877 4.740 0.000 0.000 0.195 69 N C -0.208 174.798 175.510 -0.840 0.000 1.123 69 N CA 0.305 53.103 53.050 -0.419 0.000 0.874 69 N CB 0.373 38.575 38.487 -0.475 0.000 0.995 69 N HN 0.177 nan 8.380 nan 0.000 0.498 70 F N 0.613 120.554 119.950 -0.016 0.000 2.578 70 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 70 F C -0.379 175.400 175.800 -0.035 0.000 1.094 70 F CA -0.757 57.233 58.000 -0.018 0.000 0.923 70 F CB 2.028 41.026 39.000 -0.002 0.000 1.230 70 F HN -0.370 nan 8.300 nan 0.000 0.450 71 L N 3.151 124.442 121.223 0.113 0.000 2.408 71 L HA 0.699 5.039 4.340 0.000 0.000 0.268 71 L C -0.739 176.121 176.870 -0.017 0.000 0.986 71 L CA -0.774 54.072 54.840 0.011 0.000 0.820 71 L CB 1.966 44.003 42.059 -0.038 0.000 1.303 71 L HN 0.869 nan 8.230 nan 0.000 0.411 72 C N -0.569 118.677 119.300 -0.090 0.000 2.630 72 C HA 0.787 5.247 4.460 0.000 0.000 0.346 72 C C 0.729 175.574 174.990 -0.242 0.000 1.245 72 C CA -0.819 58.080 59.018 -0.199 0.000 1.804 72 C CB 1.346 29.032 27.740 -0.090 0.000 2.279 72 C HN 0.780 nan 8.230 nan 0.000 0.498 73 S N 0.252 115.700 115.700 -0.421 0.000 2.589 73 S HA 0.382 4.852 4.470 0.000 0.000 0.265 73 S C 0.046 174.677 174.600 0.051 0.000 1.342 73 S CA -0.452 57.627 58.200 -0.202 0.000 1.005 73 S CB 0.417 63.470 63.200 -0.245 0.000 0.909 73 S HN 0.726 nan 8.310 nan 0.000 0.555 74 V N 2.263 122.230 119.914 0.089 0.000 2.607 74 V HA 0.311 4.431 4.120 0.000 0.000 0.289 74 V C 0.124 176.367 176.094 0.249 0.000 1.053 74 V CA -0.356 62.060 62.300 0.193 0.000 0.996 74 V CB 0.643 32.525 31.823 0.098 0.000 0.995 74 V HN 0.597 nan 8.190 nan 0.000 0.476 75 L N 5.280 126.692 121.223 0.316 0.000 2.334 75 L HA 0.527 4.867 4.340 0.000 0.000 0.272 75 L C -2.202 174.691 176.870 0.039 0.000 1.020 75 L CA -1.840 53.091 54.840 0.151 0.000 0.812 75 L CB 1.926 44.038 42.059 0.087 0.000 1.264 75 L HN 0.465 nan 8.230 nan 0.000 0.439 76 P HA 0.058 nan 4.420 nan 0.000 0.268 76 P C 0.316 177.631 177.300 0.025 0.000 1.208 76 P CA -0.120 62.959 63.100 -0.036 0.000 0.777 76 P CB 0.551 32.162 31.700 -0.148 0.000 0.875 77 T N -0.730 113.871 114.554 0.077 0.000 2.857 77 T HA -0.119 4.231 4.350 0.000 0.000 0.266 77 T C 0.499 175.257 174.700 0.096 0.000 1.048 77 T CA 1.324 63.464 62.100 0.065 0.000 1.139 77 T CB -0.465 68.449 68.868 0.077 0.000 0.874 77 T HN 0.566 nan 8.240 nan 0.000 0.455 78 H N -0.998 118.104 119.070 0.054 0.000 2.840 78 H HA 0.408 4.964 4.556 0.000 0.000 0.340 78 H C -1.806 173.658 175.328 0.226 0.000 1.004 78 H CA -1.066 55.012 56.048 0.049 0.000 1.288 78 H CB 1.288 31.060 29.762 0.017 0.000 1.607 78 H HN 0.253 nan 8.280 nan 0.000 0.522 79 W N 5.986 127.320 121.300 0.058 0.000 3.033 79 W HA 0.315 4.975 4.660 0.000 0.000 0.336 79 W C -1.081 175.410 176.519 -0.047 0.000 1.173 79 W CA -1.009 56.294 57.345 -0.069 0.000 1.185 79 W CB 2.254 31.682 29.460 -0.054 0.000 1.425 79 W HN 0.560 nan 8.180 nan 0.000 0.536 80 R N 3.027 123.176 120.500 -0.584 0.000 2.438 80 R HA 0.299 4.639 4.340 0.000 0.000 0.287 80 R C 0.350 176.586 176.300 -0.106 0.000 1.077 80 R CA -0.111 55.768 56.100 -0.368 0.000 1.034 80 R CB 0.425 30.409 30.300 -0.527 0.000 0.993 80 R HN 0.516 nan 8.270 nan 0.000 0.459 81 C N 3.245 122.539 119.300 -0.010 0.000 2.703 81 C HA 0.138 4.598 4.460 0.000 0.000 0.411 81 C C 0.931 175.971 174.990 0.084 0.000 1.290 81 C CA -0.363 58.709 59.018 0.091 0.000 2.054 81 C CB -0.337 27.447 27.740 0.072 0.000 2.732 81 C HN 1.124 nan 8.230 nan 0.000 0.650 82 N N -0.293 118.489 118.700 0.137 0.000 2.696 82 N HA -0.252 4.488 4.740 0.000 0.000 0.249 82 N C -0.431 175.145 175.510 0.109 0.000 1.090 82 N CA 1.706 54.820 53.050 0.107 0.000 0.716 82 N CB -0.879 37.646 38.487 0.064 0.000 1.020 82 N HN 0.987 nan 8.380 nan 0.000 0.548 83 K N -0.235 120.269 120.400 0.173 0.000 2.270 83 K HA 0.390 4.710 4.320 0.000 0.000 0.255 83 K C -0.517 176.330 176.600 0.412 0.000 0.936 83 K CA -0.568 55.838 56.287 0.198 0.000 0.809 83 K CB 0.971 33.482 32.500 0.019 0.000 1.131 83 K HN 0.052 nan 8.250 nan 0.000 0.427 84 T N 3.786 118.533 114.554 0.323 0.000 2.939 84 T HA 0.042 4.392 4.350 0.000 0.000 0.319 84 T C 0.414 175.354 174.700 0.401 0.000 1.082 84 T CA 0.048 62.322 62.100 0.289 0.000 1.133 84 T CB 0.131 69.115 68.868 0.192 0.000 1.019 84 T HN 0.381 nan 8.240 nan 0.000 0.548 85 L N 5.291 126.577 121.223 0.105 0.000 2.418 85 L HA 0.246 4.586 4.340 0.000 0.000 0.265 85 L C -0.693 176.046 176.870 -0.218 0.000 1.143 85 L CA -1.847 52.824 54.840 -0.282 0.000 0.809 85 L CB 0.553 42.492 42.059 -0.200 0.000 1.124 85 L HN 0.515 nan 8.230 nan 0.000 0.456 86 P HA -0.041 nan 4.420 nan 0.000 0.226 86 P C -0.279 176.965 177.300 -0.094 0.000 1.153 86 P CA 0.974 63.952 63.100 -0.203 0.000 0.777 86 P CB 0.041 31.563 31.700 -0.297 0.000 0.794 87 I N -4.696 115.817 120.570 -0.095 0.000 3.074 87 I HA 0.731 4.901 4.170 0.000 0.000 0.310 87 I C -0.941 175.198 176.117 0.037 0.000 1.153 87 I CA -2.160 59.132 61.300 -0.014 0.000 0.993 87 I CB 1.351 39.347 38.000 -0.007 0.000 1.237 87 I HN -0.271 nan 8.210 nan 0.000 0.443 88 A N 2.980 125.838 122.820 0.063 0.000 2.302 88 A HA 0.549 4.869 4.320 0.000 0.000 0.295 88 A C -0.613 177.069 177.584 0.162 0.000 1.235 88 A CA -0.273 51.833 52.037 0.115 0.000 0.876 88 A CB -0.415 18.638 19.000 0.089 0.000 1.133 88 A HN 0.671 nan 8.150 nan 0.000 0.533 89 F N 3.092 123.094 119.950 0.087 0.000 2.543 89 F HA 0.369 4.896 4.527 -0.000 0.000 0.375 89 F C 0.421 176.369 175.800 0.247 0.000 1.075 89 F CA 0.883 58.950 58.000 0.113 0.000 1.225 89 F CB 0.516 39.530 39.000 0.024 0.000 1.099 89 F HN 0.551 nan 8.300 nan 0.000 0.561 90 K N 4.425 124.572 120.400 -0.421 0.000 2.435 90 K HA 0.706 5.026 4.320 0.000 0.000 0.251 90 K C -1.610 174.814 176.600 -0.294 0.000 0.954 90 K CA -1.136 55.065 56.287 -0.145 0.000 0.820 90 K CB 2.557 35.009 32.500 -0.079 0.000 1.292 90 K HN 0.307 nan 8.250 nan 0.000 0.436 91 V N 2.204 122.128 119.914 0.017 0.000 2.409 91 V HA 0.311 4.431 4.120 0.000 0.000 0.291 91 V C -0.777 175.375 176.094 0.097 0.000 1.020 91 V CA -0.865 61.478 62.300 0.072 0.000 0.848 91 V CB 1.752 33.729 31.823 0.256 0.000 0.990 91 V HN 0.489 nan 8.190 nan 0.000 0.430 92 V N 4.028 123.990 119.914 0.081 0.000 2.427 92 V HA 0.761 4.881 4.120 0.000 0.000 0.286 92 V C 0.446 176.579 176.094 0.065 0.000 1.034 92 V CA -0.589 61.744 62.300 0.055 0.000 0.893 92 V CB 1.600 33.415 31.823 -0.013 0.000 0.982 92 V HN 0.941 nan 8.190 nan 0.000 0.452 93 A N 4.668 127.488 122.820 -0.000 0.000 2.260 93 A HA 0.713 5.033 4.320 0.000 0.000 0.314 93 A C 0.633 178.072 177.584 -0.242 0.000 1.257 93 A CA -0.503 51.397 52.037 -0.228 0.000 0.871 93 A CB 0.641 19.599 19.000 -0.070 0.000 1.166 93 A HN 0.877 nan 8.150 nan 0.000 0.522 94 L N 3.037 124.053 121.223 -0.346 0.000 2.127 94 L HA 0.117 4.457 4.340 0.000 0.000 0.203 94 L C 1.971 178.723 176.870 -0.197 0.000 1.080 94 L CA 0.850 55.559 54.840 -0.218 0.000 0.768 94 L CB -0.760 41.179 42.059 -0.201 0.000 0.924 94 L HN 0.775 nan 8.230 nan 0.000 0.444 95 G N -0.488 108.152 108.800 -0.267 0.000 2.525 95 G HA2 0.037 3.997 3.960 0.000 0.000 0.276 95 G HA3 0.037 3.997 3.960 0.000 0.000 0.276 95 G C -0.702 174.122 174.900 -0.127 0.000 1.388 95 G CA -0.401 44.594 45.100 -0.174 0.000 1.050 95 G HN 0.048 nan 8.290 nan 0.000 0.520 96 D N -0.489 119.869 120.400 -0.070 0.000 2.232 96 D HA 0.425 5.065 4.640 0.000 0.000 0.242 96 D C -0.698 175.604 176.300 0.003 0.000 1.093 96 D CA 0.082 54.063 54.000 -0.032 0.000 0.845 96 D CB 1.996 42.785 40.800 -0.019 0.000 1.124 96 D HN -0.046 nan 8.370 nan 0.000 0.467 97 V N 5.256 125.184 119.914 0.022 0.000 2.483 97 V HA 0.269 4.389 4.120 0.000 0.000 0.297 97 V C -2.072 174.049 176.094 0.045 0.000 1.027 97 V CA -1.509 60.829 62.300 0.063 0.000 0.855 97 V CB 2.069 33.966 31.823 0.123 0.000 0.995 97 V HN 0.418 nan 8.190 nan 0.000 0.424 98 P HA 0.117 nan 4.420 nan 0.000 0.268 98 P C -0.433 176.886 177.300 0.031 0.000 1.205 98 P CA -0.170 62.948 63.100 0.030 0.000 0.771 98 P CB 0.764 32.482 31.700 0.030 0.000 0.858 99 D N 1.149 121.560 120.400 0.019 0.000 2.370 99 D HA 0.133 4.773 4.640 0.000 0.000 0.235 99 D C 1.709 178.018 176.300 0.015 0.000 1.228 99 D CA 1.609 55.617 54.000 0.013 0.000 0.884 99 D CB -0.016 40.787 40.800 0.004 0.000 1.201 99 D HN 0.714 nan 8.370 nan 0.000 0.456 100 G N 0.630 109.435 108.800 0.008 0.000 2.347 100 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 100 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 100 G C 0.626 175.539 174.900 0.021 0.000 1.037 100 G CA 0.610 45.715 45.100 0.007 0.000 0.622 100 G HN 0.617 nan 8.290 nan 0.000 0.521 101 T N 2.968 117.546 114.554 0.041 0.000 2.831 101 T HA 0.398 4.748 4.350 0.000 0.000 0.291 101 T C 1.008 175.760 174.700 0.086 0.000 0.981 101 T CA 0.204 62.348 62.100 0.074 0.000 1.174 101 T CB 0.492 69.414 68.868 0.090 0.000 0.929 101 T HN 0.413 nan 8.240 nan 0.000 0.532 102 L N 3.700 124.999 121.223 0.126 0.000 2.439 102 L HA 0.488 4.828 4.340 0.000 0.000 0.269 102 L C -0.024 177.023 176.870 0.296 0.000 1.179 102 L CA -0.559 54.374 54.840 0.155 0.000 0.828 102 L CB 0.521 42.633 42.059 0.089 0.000 1.106 102 L HN 0.317 nan 8.230 nan 0.000 0.467 103 V N 0.729 120.786 119.914 0.237 0.000 2.733 103 V HA 0.512 4.632 4.120 0.000 0.000 0.306 103 V C -0.024 176.308 176.094 0.397 0.000 1.084 103 V CA -0.598 61.871 62.300 0.281 0.000 0.905 103 V CB 2.079 34.023 31.823 0.202 0.000 1.010 103 V HN 0.944 nan 8.190 nan 0.000 0.424 104 T N 1.010 115.806 114.554 0.403 0.000 2.910 104 T HA 0.860 5.210 4.350 0.000 0.000 0.287 104 T C -0.974 173.829 174.700 0.173 0.000 1.050 104 T CA -0.961 61.344 62.100 0.341 0.000 1.011 104 T CB 2.126 71.178 68.868 0.307 0.000 1.195 104 T HN 0.831 nan 8.240 nan 0.000 0.540 105 V N 1.456 121.371 119.914 0.003 0.000 2.733 105 V HA 0.704 4.824 4.120 0.000 0.000 0.306 105 V C -1.491 174.497 176.094 -0.176 0.000 1.084 105 V CA -0.996 61.211 62.300 -0.156 0.000 0.905 105 V CB 1.748 33.318 31.823 -0.421 0.000 1.010 105 V HN 1.039 nan 8.190 nan 0.000 0.424 106 M N 5.456 124.954 119.600 -0.170 0.000 2.535 106 M HA 0.789 5.269 4.480 0.000 0.000 0.314 106 M C -0.440 175.709 176.300 -0.252 0.000 1.153 106 M CA -0.704 54.478 55.300 -0.196 0.000 0.924 106 M CB 2.275 34.774 32.600 -0.168 0.000 1.710 106 M HN 0.746 nan 8.290 nan 0.000 0.451 107 A N 1.894 124.518 122.820 -0.328 0.000 2.360 107 A HA 0.765 5.085 4.320 0.000 0.000 0.309 107 A C -0.016 177.106 177.584 -0.770 0.000 1.311 107 A CA -0.530 51.222 52.037 -0.475 0.000 0.805 107 A CB 0.377 19.149 19.000 -0.380 0.000 1.144 107 A HN 0.947 nan 8.150 nan 0.000 0.486 108 G N 0.926 109.391 108.800 -0.559 0.000 2.531 108 G HA2 0.601 4.561 3.960 0.000 0.000 0.313 108 G HA3 0.601 4.561 3.960 0.000 0.000 0.313 108 G C -0.515 174.205 174.900 -0.300 0.000 1.238 108 G CA -0.555 44.243 45.100 -0.504 0.000 0.994 108 G HN 0.714 nan 8.290 nan 0.000 0.493 109 N N -2.092 116.526 118.700 -0.136 0.000 3.127 109 N HA 0.051 4.791 4.740 0.000 0.000 0.239 109 N C -0.045 175.494 175.510 0.047 0.000 1.407 109 N CA -0.420 52.661 53.050 0.052 0.000 0.891 109 N CB 1.435 40.063 38.487 0.235 0.000 1.447 109 N HN 0.297 nan 8.380 nan 0.000 0.507 110 D N 0.320 120.760 120.400 0.066 0.000 2.117 110 D HA -0.105 4.535 4.640 0.000 0.000 0.197 110 D C 1.097 177.443 176.300 0.077 0.000 0.987 110 D CA 1.495 55.534 54.000 0.064 0.000 0.829 110 D CB 0.499 41.330 40.800 0.052 0.000 0.961 110 D HN 0.425 nan 8.370 nan 0.000 0.460 111 E N 0.421 120.670 120.200 0.083 0.000 2.023 111 E HA -0.009 4.341 4.350 0.000 0.000 0.195 111 E C 0.814 177.480 176.600 0.110 0.000 0.964 111 E CA 0.207 56.658 56.400 0.085 0.000 0.845 111 E CB -0.624 29.122 29.700 0.075 0.000 0.813 111 E HN 0.114 nan 8.360 nan 0.000 0.476 112 N N 0.617 119.399 118.700 0.138 0.000 2.468 112 N HA -0.089 4.651 4.740 0.000 0.000 0.265 112 N C 0.290 175.856 175.510 0.094 0.000 1.199 112 N CA 0.256 53.391 53.050 0.142 0.000 0.928 112 N CB 0.563 39.186 38.487 0.227 0.000 1.059 112 N HN 0.153 nan 8.380 nan 0.000 0.467 113 Y N 2.795 123.083 120.300 -0.020 0.000 2.365 113 Y HA 0.117 4.667 4.550 0.000 0.000 0.293 113 Y C 0.661 176.498 175.900 -0.105 0.000 1.119 113 Y CA 0.684 58.754 58.100 -0.051 0.000 1.203 113 Y CB 0.427 38.869 38.460 -0.030 0.000 1.026 113 Y HN 0.468 nan 8.280 nan 0.000 0.549 114 S N 0.803 116.458 115.700 -0.075 0.000 2.397 114 S HA 0.596 5.066 4.470 0.000 0.000 0.190 114 S C -0.827 173.695 174.600 -0.129 0.000 1.100 114 S CA -0.411 57.666 58.200 -0.205 0.000 1.150 114 S CB -0.676 62.494 63.200 -0.050 0.000 1.302 114 S HN 0.580 nan 8.310 nan 0.000 0.417 115 A N 2.786 125.450 122.820 -0.260 0.000 2.561 115 A HA 0.246 4.566 4.320 0.000 0.000 0.234 115 A C 0.455 178.018 177.584 -0.034 0.000 1.055 115 A CA 0.205 52.184 52.037 -0.096 0.000 0.756 115 A CB -0.041 18.899 19.000 -0.100 0.000 0.986 115 A HN 0.860 nan 8.150 nan 0.000 0.505 116 E N 1.783 122.005 120.200 0.037 0.000 2.415 116 E HA 0.296 4.646 4.350 0.000 0.000 0.260 116 E C -0.731 175.876 176.600 0.011 0.000 1.016 116 E CA 0.111 56.524 56.400 0.022 0.000 0.924 116 E CB 0.158 29.883 29.700 0.042 0.000 0.961 116 E HN 0.548 nan 8.360 nan 0.000 0.459 117 L N 4.240 125.434 121.223 -0.049 0.000 2.286 117 L HA 0.606 4.946 4.340 0.000 0.000 0.265 117 L C 0.192 177.006 176.870 -0.093 0.000 1.012 117 L CA -1.140 53.628 54.840 -0.119 0.000 0.818 117 L CB 1.872 43.799 42.059 -0.220 0.000 1.337 117 L HN 0.523 nan 8.230 nan 0.000 0.438 118 R N 1.473 121.896 120.500 -0.128 0.000 2.513 118 R HA 0.321 4.661 4.340 0.000 0.000 0.301 118 R C -0.841 175.416 176.300 -0.071 0.000 0.968 118 R CA -0.713 55.345 56.100 -0.069 0.000 0.872 118 R CB 1.358 31.638 30.300 -0.034 0.000 1.177 118 R HN 0.659 nan 8.270 nan 0.000 0.444 119 N N 1.104 119.794 118.700 -0.018 0.000 2.738 119 N HA -0.189 4.551 4.740 0.000 0.000 0.249 119 N C -0.413 175.145 175.510 0.080 0.000 1.047 119 N CA 1.077 54.148 53.050 0.036 0.000 0.707 119 N CB -0.767 37.752 38.487 0.052 0.000 0.937 119 N HN 0.749 nan 8.380 nan 0.000 0.545 120 A N -0.531 122.308 122.820 0.032 0.000 2.640 120 A HA 0.360 4.680 4.320 0.000 0.000 0.282 120 A C 0.414 178.158 177.584 0.266 0.000 1.357 120 A CA 0.292 52.346 52.037 0.028 0.000 0.946 120 A CB 0.368 19.287 19.000 -0.135 0.000 1.065 120 A HN 0.180 nan 8.150 nan 0.000 0.541 121 T N 0.416 115.177 114.554 0.344 0.000 3.011 121 T HA 0.649 4.999 4.350 0.000 0.000 0.303 121 T C -0.461 174.286 174.700 0.079 0.000 0.997 121 T CA 0.115 62.380 62.100 0.274 0.000 1.007 121 T CB 1.505 70.439 68.868 0.108 0.000 1.017 121 T HN 0.659 nan 8.240 nan 0.000 0.443 122 A N 2.145 124.875 122.820 -0.150 0.000 2.527 122 A HA 1.004 5.324 4.320 0.000 0.000 0.293 122 A C -0.984 176.463 177.584 -0.228 0.000 1.117 122 A CA -0.968 50.812 52.037 -0.428 0.000 0.723 122 A CB 1.446 19.725 19.000 -1.201 0.000 1.313 122 A HN 1.066 nan 8.150 nan 0.000 0.411 123 A N 0.518 123.229 122.820 -0.181 0.000 2.318 123 A HA 0.645 4.965 4.320 0.000 0.000 0.324 123 A C -0.223 177.312 177.584 -0.083 0.000 1.170 123 A CA -0.573 51.413 52.037 -0.086 0.000 0.810 123 A CB 0.453 19.420 19.000 -0.054 0.000 1.198 123 A HN 1.129 nan 8.150 nan 0.000 0.484 124 M N 2.580 122.162 119.600 -0.029 0.000 2.435 124 M HA 0.128 4.608 4.480 0.000 0.000 0.338 124 M C 0.167 176.461 176.300 -0.009 0.000 1.628 124 M CA 0.767 56.063 55.300 -0.006 0.000 1.215 124 M CB -0.515 32.111 32.600 0.045 0.000 1.905 124 M HN 0.544 nan 8.290 nan 0.000 0.457 125 K N 4.438 124.825 120.400 -0.022 0.000 2.404 125 K HA 0.221 4.541 4.320 0.000 0.000 0.257 125 K C -0.233 176.360 176.600 -0.011 0.000 1.026 125 K CA -0.292 55.985 56.287 -0.017 0.000 0.951 125 K CB 0.285 32.769 32.500 -0.027 0.000 1.203 125 K HN 0.752 nan 8.250 nan 0.000 0.446 126 N N 4.045 122.742 118.700 -0.005 0.000 2.746 126 N HA -0.185 4.555 4.740 0.000 0.000 0.250 126 N C -0.711 174.796 175.510 -0.005 0.000 1.055 126 N CA 1.332 54.379 53.050 -0.006 0.000 0.699 126 N CB -0.581 37.901 38.487 -0.009 0.000 0.919 126 N HN 0.877 nan 8.380 nan 0.000 0.548 127 Q N -4.224 115.578 119.800 0.004 0.000 2.324 127 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 127 Q C -0.653 175.359 176.000 0.020 0.000 0.645 127 Q CA 1.654 57.461 55.803 0.008 0.000 1.377 127 Q CB -1.960 26.768 28.738 -0.016 0.000 1.486 127 Q HN 0.493 nan 8.270 nan 0.000 0.796 128 V N 0.037 119.957 119.914 0.011 0.000 2.531 128 V HA 0.804 4.924 4.120 0.000 0.000 0.301 128 V C -0.101 175.986 176.094 -0.013 0.000 1.034 128 V CA -0.408 61.897 62.300 0.008 0.000 0.865 128 V CB 2.032 33.849 31.823 -0.009 0.000 0.995 128 V HN 0.220 nan 8.190 nan 0.000 0.424 129 A N 4.676 127.488 122.820 -0.014 0.000 2.341 129 A HA 0.563 4.883 4.320 0.000 0.000 0.326 129 A C 0.195 177.672 177.584 -0.178 0.000 1.402 129 A CA -0.470 51.489 52.037 -0.131 0.000 0.957 129 A CB 0.160 19.074 19.000 -0.144 0.000 1.151 129 A HN 0.684 nan 8.150 nan 0.000 0.533 130 R N 3.535 123.939 120.500 -0.159 0.000 2.220 130 R HA 0.222 4.562 4.340 0.000 0.000 0.340 130 R C -1.517 174.710 176.300 -0.122 0.000 1.076 130 R CA -0.179 55.881 56.100 -0.066 0.000 0.920 130 R CB -0.252 30.031 30.300 -0.028 0.000 1.062 130 R HN 0.517 nan 8.270 nan 0.000 0.469 131 F N 3.158 123.166 119.950 0.095 0.000 2.467 131 F HA 0.137 4.664 4.527 0.000 0.000 0.362 131 F C 1.480 177.325 175.800 0.075 0.000 1.090 131 F CA 0.152 58.217 58.000 0.108 0.000 1.202 131 F CB 0.513 39.632 39.000 0.198 0.000 1.113 131 F HN 0.390 nan 8.300 nan 0.000 0.541 132 N N 3.221 122.019 118.700 0.163 0.000 2.415 132 N HA 0.015 4.755 4.740 0.000 0.000 0.246 132 N C -0.537 175.043 175.510 0.116 0.000 1.078 132 N CA -0.169 52.946 53.050 0.109 0.000 0.942 132 N CB 0.135 38.655 38.487 0.055 0.000 1.140 132 N HN 0.731 nan 8.380 nan 0.000 0.501 133 D N 2.552 123.018 120.400 0.110 0.000 2.735 133 D HA -0.220 4.420 4.640 0.000 0.000 0.235 133 D C -0.539 175.799 176.300 0.063 0.000 1.175 133 D CA 0.362 54.414 54.000 0.086 0.000 0.683 133 D CB -0.751 40.090 40.800 0.069 0.000 1.008 133 D HN 0.504 nan 8.370 nan 0.000 0.416 134 L N 0.902 122.161 121.223 0.058 0.000 2.461 134 L HA 0.459 4.799 4.340 0.000 0.000 0.272 134 L C 0.253 177.040 176.870 -0.138 0.000 1.197 134 L CA 0.592 55.385 54.840 -0.079 0.000 0.836 134 L CB 0.539 42.477 42.059 -0.202 0.000 1.105 134 L HN 0.273 nan 8.230 nan 0.000 0.477 135 R N 3.528 123.877 120.500 -0.251 0.000 2.668 135 R HA 0.428 4.768 4.340 0.000 0.000 0.272 135 R C -1.702 174.414 176.300 -0.307 0.000 1.019 135 R CA -0.624 55.387 56.100 -0.149 0.000 0.894 135 R CB 1.479 31.788 30.300 0.014 0.000 1.228 135 R HN 0.460 nan 8.270 nan 0.000 0.460 136 F N 1.332 121.331 119.950 0.081 0.000 2.361 136 F HA 0.254 4.781 4.527 0.000 0.000 0.364 136 F C 1.158 177.023 175.800 0.108 0.000 1.120 136 F CA -0.547 57.518 58.000 0.108 0.000 1.102 136 F CB 1.483 40.581 39.000 0.164 0.000 1.183 136 F HN 0.226 nan 8.300 nan 0.000 0.476 137 V N 2.342 122.381 119.914 0.208 0.000 2.685 137 V HA 0.129 4.249 4.120 0.000 0.000 0.244 137 V C 1.459 177.653 176.094 0.166 0.000 1.054 137 V CA 0.814 63.203 62.300 0.149 0.000 1.076 137 V CB -0.339 31.534 31.823 0.084 0.000 0.725 137 V HN 0.812 nan 8.190 nan 0.000 0.467 138 G N 0.554 109.490 108.800 0.226 0.000 2.415 138 G HA2 0.447 4.407 3.960 0.000 0.000 0.269 138 G HA3 0.447 4.407 3.960 0.000 0.000 0.269 138 G C -0.328 174.735 174.900 0.272 0.000 1.209 138 G CA -0.380 44.862 45.100 0.237 0.000 0.835 138 G HN 0.258 nan 8.290 nan 0.000 0.534 139 R N 0.391 120.977 120.500 0.144 0.000 2.560 139 R HA 0.369 4.709 4.340 0.000 0.000 0.270 139 R C 1.524 177.791 176.300 -0.055 0.000 1.074 139 R CA 0.084 56.181 56.100 -0.004 0.000 1.140 139 R CB 0.952 31.244 30.300 -0.013 0.000 1.073 139 R HN 0.553 nan 8.270 nan 0.000 0.527 140 S N -0.766 114.703 115.700 -0.386 0.000 2.502 140 S HA 0.313 4.783 4.470 0.000 0.000 0.215 140 S C 0.568 175.083 174.600 -0.141 0.000 1.009 140 S CA 0.084 58.024 58.200 -0.433 0.000 0.908 140 S CB 0.187 62.747 63.200 -1.068 0.000 0.801 140 S HN 0.987 nan 8.310 nan 0.000 0.505 141 G N 1.869 110.592 108.800 -0.129 0.000 3.069 141 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 141 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 141 G C -0.612 174.227 174.900 -0.102 0.000 1.161 141 G CA -0.777 44.279 45.100 -0.074 0.000 0.804 141 G HN 0.539 nan 8.290 nan 0.000 0.608 142 R N 1.155 121.607 120.500 -0.079 0.000 2.481 142 R HA 0.287 4.627 4.340 0.000 0.000 0.291 142 R C 1.707 177.951 176.300 -0.093 0.000 0.934 142 R CA 1.951 57.999 56.100 -0.087 0.000 1.116 142 R CB -0.291 29.975 30.300 -0.057 0.000 0.895 142 R HN 2.535 nan 8.270 nan 0.000 0.410 143 G N 3.176 111.901 108.800 -0.125 0.000 2.180 143 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 143 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 143 G C -0.319 174.517 174.900 -0.108 0.000 0.989 143 G CA 1.031 46.063 45.100 -0.113 0.000 0.692 143 G HN 0.610 nan 8.290 nan 0.000 0.526 144 K N -0.201 120.122 120.400 -0.127 0.000 2.328 144 K HA 0.692 5.012 4.320 0.000 0.000 0.246 144 K C -0.396 176.108 176.600 -0.161 0.000 0.955 144 K CA -0.628 55.596 56.287 -0.104 0.000 0.817 144 K CB 2.009 34.475 32.500 -0.057 0.000 1.208 144 K HN 0.097 nan 8.250 nan 0.000 0.432 145 S N 0.609 116.245 115.700 -0.107 0.000 2.704 145 S HA 0.519 4.989 4.470 0.000 0.000 0.305 145 S C -0.761 173.853 174.600 0.024 0.000 1.107 145 S CA -0.762 57.356 58.200 -0.136 0.000 0.993 145 S CB 0.704 63.846 63.200 -0.097 0.000 1.110 145 S HN 0.354 nan 8.310 nan 0.000 0.534 146 F N 1.139 120.988 119.950 -0.168 0.000 2.404 146 F HA 0.308 4.835 4.527 0.000 0.000 0.339 146 F C 0.751 176.441 175.800 -0.184 0.000 1.105 146 F CA -0.599 57.299 58.000 -0.170 0.000 1.087 146 F CB 1.465 40.334 39.000 -0.218 0.000 1.143 146 F HN 0.308 nan 8.300 nan 0.000 0.491 147 T N 5.641 120.205 114.554 0.018 0.000 2.749 147 T HA 0.460 4.810 4.350 0.000 0.000 0.287 147 T C -0.369 174.236 174.700 -0.159 0.000 0.970 147 T CA -0.577 61.473 62.100 -0.083 0.000 0.980 147 T CB 0.482 69.303 68.868 -0.079 0.000 0.924 147 T HN 0.353 nan 8.240 nan 0.000 0.456 148 L N 2.008 123.127 121.223 -0.172 0.000 2.322 148 L HA 0.757 5.097 4.340 0.000 0.000 0.279 148 L C 0.096 176.896 176.870 -0.117 0.000 1.036 148 L CA -0.964 53.780 54.840 -0.160 0.000 0.807 148 L CB 1.070 43.033 42.059 -0.160 0.000 1.226 148 L HN 0.340 nan 8.230 nan 0.000 0.433 149 T N 3.534 118.003 114.554 -0.142 0.000 2.749 149 T HA 0.566 4.916 4.350 0.000 0.000 0.287 149 T C 0.059 174.702 174.700 -0.095 0.000 0.970 149 T CA -0.157 61.869 62.100 -0.123 0.000 0.980 149 T CB 0.821 69.600 68.868 -0.147 0.000 0.924 149 T HN 0.378 nan 8.240 nan 0.000 0.456 150 I N 3.379 123.904 120.570 -0.075 0.000 2.321 150 I HA 0.299 4.469 4.170 0.000 0.000 0.291 150 I C 0.267 176.268 176.117 -0.194 0.000 0.998 150 I CA -0.506 60.747 61.300 -0.078 0.000 1.227 150 I CB 1.276 39.259 38.000 -0.028 0.000 1.368 150 I HN 0.487 nan 8.210 nan 0.000 0.466 151 T N 5.875 120.304 114.554 -0.209 0.000 2.786 151 T HA 0.406 4.756 4.350 0.000 0.000 0.283 151 T C -0.260 174.134 174.700 -0.509 0.000 0.992 151 T CA -0.431 61.414 62.100 -0.424 0.000 0.954 151 T CB 1.819 70.386 68.868 -0.502 0.000 0.934 151 T HN 0.171 nan 8.240 nan 0.000 0.440 152 V N 4.477 124.049 119.914 -0.570 0.000 2.334 152 V HA 0.347 4.467 4.120 0.000 0.000 0.281 152 V C -0.396 175.466 176.094 -0.388 0.000 1.016 152 V CA -0.762 61.313 62.300 -0.375 0.000 0.832 152 V CB 0.530 32.126 31.823 -0.380 0.000 0.999 152 V HN 0.883 nan 8.190 nan 0.000 0.439 153 F N 3.982 123.920 119.950 -0.019 0.000 2.662 153 F HA 0.211 4.738 4.527 -0.000 0.000 0.365 153 F C 1.460 177.267 175.800 0.011 0.000 1.222 153 F CA -0.231 57.767 58.000 -0.003 0.000 1.315 153 F CB -0.294 38.706 39.000 -0.001 0.000 1.711 153 F HN 0.575 nan 8.300 nan 0.000 0.651 154 T N -2.770 111.837 114.554 0.088 0.000 2.893 154 T HA 0.352 4.702 4.350 0.000 0.000 0.279 154 T C 0.007 174.752 174.700 0.075 0.000 0.991 154 T CA -1.099 61.054 62.100 0.088 0.000 0.950 154 T CB 1.286 70.200 68.868 0.077 0.000 1.223 154 T HN 0.063 nan 8.240 nan 0.000 0.585 155 N N 2.948 121.686 118.700 0.063 0.000 2.501 155 N HA 0.406 5.146 4.740 0.000 0.000 0.245 155 N C -1.964 173.570 175.510 0.040 0.000 0.974 155 N CA -0.934 52.148 53.050 0.053 0.000 0.941 155 N CB 0.929 39.445 38.487 0.048 0.000 1.122 155 N HN 0.644 nan 8.380 nan 0.000 0.507 156 P HA 0.518 nan 4.420 nan 0.000 0.282 156 P C -2.904 174.402 177.300 0.009 0.000 1.287 156 P CA -1.417 61.700 63.100 0.029 0.000 0.792 156 P CB 0.202 31.915 31.700 0.020 0.000 1.163 157 P HA 0.191 nan 4.420 nan 0.000 0.271 157 P C -0.467 176.746 177.300 -0.145 0.000 1.216 157 P CA 0.279 63.296 63.100 -0.139 0.000 0.771 157 P CB 0.358 31.927 31.700 -0.218 0.000 0.864 158 Q N 0.722 120.409 119.800 -0.189 0.000 2.226 158 Q HA 0.633 4.973 4.340 0.000 0.000 0.256 158 Q C -0.909 174.921 176.000 -0.283 0.000 0.962 158 Q CA -1.000 54.715 55.803 -0.148 0.000 0.887 158 Q CB 1.722 30.446 28.738 -0.024 0.000 1.282 158 Q HN 0.159 nan 8.270 nan 0.000 0.449 159 V N 0.487 120.281 119.914 -0.199 0.000 2.709 159 V HA 0.789 4.909 4.120 0.000 0.000 0.308 159 V C -1.168 174.838 176.094 -0.146 0.000 1.062 159 V CA -0.777 61.396 62.300 -0.212 0.000 0.901 159 V CB 1.856 33.594 31.823 -0.141 0.000 1.003 159 V HN 0.830 nan 8.190 nan 0.000 0.425 160 A N 2.545 125.268 122.820 -0.162 0.000 2.385 160 A HA 0.789 5.109 4.320 0.000 0.000 0.290 160 A C -0.308 177.259 177.584 -0.029 0.000 1.094 160 A CA -0.459 51.548 52.037 -0.051 0.000 0.729 160 A CB 1.412 20.391 19.000 -0.035 0.000 1.194 160 A HN 0.688 nan 8.150 nan 0.000 0.442 161 T N 2.014 116.558 114.554 -0.016 0.000 2.829 161 T HA 0.395 4.745 4.350 0.000 0.000 0.282 161 T C -0.657 174.049 174.700 0.010 0.000 0.990 161 T CA 0.083 62.130 62.100 -0.087 0.000 1.028 161 T CB 0.607 69.316 68.868 -0.265 0.000 0.951 161 T HN 0.514 nan 8.240 nan 0.000 0.460 162 Y N 4.347 124.569 120.300 -0.130 0.000 2.915 162 Y HA 0.210 4.760 4.550 0.000 0.000 0.350 162 Y C 0.530 176.413 175.900 -0.030 0.000 1.061 162 Y CA -1.177 56.918 58.100 -0.007 0.000 1.179 162 Y CB -0.004 38.495 38.460 0.064 0.000 1.180 162 Y HN 0.704 nan 8.280 nan 0.000 0.605 163 H N 4.417 123.649 119.070 0.270 0.000 3.016 163 H HA -0.013 4.543 4.556 0.000 0.000 0.345 163 H C 0.340 175.739 175.328 0.119 0.000 1.066 163 H CA 0.601 56.734 56.048 0.142 0.000 1.390 163 H CB 0.530 30.354 29.762 0.103 0.000 1.344 163 H HN 0.650 nan 8.280 nan 0.000 0.605 164 R N 1.013 121.604 120.500 0.152 0.000 2.590 164 R HA -0.214 4.126 4.340 0.000 0.000 0.245 164 R C 0.579 176.883 176.300 0.006 0.000 0.853 164 R CA 0.298 56.436 56.100 0.064 0.000 0.659 164 R CB -0.915 29.433 30.300 0.079 0.000 1.580 164 R HN 0.741 nan 8.270 nan 0.000 0.531 165 A N 1.538 124.257 122.820 -0.168 0.000 1.942 165 A HA 0.316 4.636 4.320 0.000 0.000 0.209 165 A C 0.892 178.318 177.584 -0.263 0.000 1.214 165 A CA 0.744 52.550 52.037 -0.385 0.000 0.686 165 A CB 0.671 18.991 19.000 -1.134 0.000 0.871 165 A HN 0.518 nan 8.150 nan 0.000 0.460 166 I N -0.780 119.631 120.570 -0.265 0.000 2.743 166 I HA 0.334 4.504 4.170 0.000 0.000 0.292 166 I C -1.484 174.422 176.117 -0.352 0.000 1.343 166 I CA -0.743 60.385 61.300 -0.287 0.000 1.038 166 I CB 1.946 39.685 38.000 -0.435 0.000 1.311 166 I HN 0.095 nan 8.210 nan 0.000 0.426 167 K N 7.549 127.776 120.400 -0.288 0.000 2.130 167 K HA 0.603 4.923 4.320 0.000 0.000 0.268 167 K C -1.451 174.950 176.600 -0.332 0.000 0.983 167 K CA -0.616 55.443 56.287 -0.380 0.000 0.893 167 K CB 1.139 33.427 32.500 -0.353 0.000 1.066 167 K HN 0.485 nan 8.250 nan 0.000 0.450 168 I N 4.519 124.812 120.570 -0.463 0.000 2.439 168 I HA 0.145 4.315 4.170 0.000 0.000 0.283 168 I C 0.061 176.081 176.117 -0.163 0.000 1.023 168 I CA -0.463 60.679 61.300 -0.264 0.000 1.100 168 I CB 0.993 38.792 38.000 -0.335 0.000 1.238 168 I HN 0.802 nan 8.210 nan 0.000 0.445 169 T N 1.805 116.352 114.554 -0.011 0.000 2.940 169 T HA 0.527 4.877 4.350 0.000 0.000 0.288 169 T C 1.164 175.858 174.700 -0.010 0.000 1.045 169 T CA -0.619 61.481 62.100 -0.000 0.000 1.018 169 T CB 2.382 71.306 68.868 0.093 0.000 1.151 169 T HN 0.113 nan 8.240 nan 0.000 0.529 170 V N 0.986 120.890 119.914 -0.018 0.000 2.407 170 V HA -0.114 4.006 4.120 0.000 0.000 0.248 170 V C 2.073 178.130 176.094 -0.061 0.000 1.055 170 V CA 2.132 64.414 62.300 -0.030 0.000 1.049 170 V CB -0.641 31.169 31.823 -0.022 0.000 0.662 170 V HN 0.871 nan 8.190 nan 0.000 0.455 171 D N -0.966 119.398 120.400 -0.061 0.000 2.216 171 D HA 0.263 4.903 4.640 0.000 0.000 0.208 171 D C 1.219 177.394 176.300 -0.210 0.000 0.960 171 D CA 1.236 55.171 54.000 -0.108 0.000 0.861 171 D CB 0.160 40.915 40.800 -0.075 0.000 0.985 171 D HN 0.494 nan 8.370 nan 0.000 0.493 172 G N 0.832 109.499 108.800 -0.221 0.000 2.760 172 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 172 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 172 G C -2.624 171.857 174.900 -0.697 0.000 1.359 172 G CA -0.982 43.791 45.100 -0.545 0.000 0.861 172 G HN 0.007 nan 8.290 nan 0.000 0.541 173 P HA 0.395 nan 4.420 nan 0.000 0.268 173 P C 0.092 177.239 177.300 -0.256 0.000 1.204 173 P CA 0.397 63.209 63.100 -0.480 0.000 0.768 173 P CB 0.499 32.005 31.700 -0.323 0.000 0.842 174 R N 1.520 121.939 120.500 -0.134 0.000 2.771 174 R HA 0.332 4.672 4.340 0.000 0.000 0.274 174 R C -0.466 175.803 176.300 -0.051 0.000 0.987 174 R CA -1.077 54.967 56.100 -0.094 0.000 0.908 174 R CB 1.603 31.855 30.300 -0.080 0.000 1.213 174 R HN 0.349 nan 8.270 nan 0.000 0.468 175 E N 3.461 123.634 120.200 -0.046 0.000 2.442 175 E HA 0.043 4.393 4.350 0.000 0.000 0.262 175 E C -1.861 174.726 176.600 -0.021 0.000 1.004 175 E CA -0.829 55.554 56.400 -0.028 0.000 0.928 175 E CB 0.457 30.141 29.700 -0.026 0.000 0.937 175 E HN 0.191 nan 8.360 nan 0.000 0.446 176 P HA 0.046 nan 4.420 nan 0.000 0.270 176 P C -0.602 176.692 177.300 -0.011 0.000 1.227 176 P CA 0.022 63.117 63.100 -0.009 0.000 0.788 176 P CB 0.619 32.316 31.700 -0.004 0.000 0.926 177 R N 0.000 120.494 120.500 -0.009 0.000 2.786 177 R HA 0.000 4.340 4.340 0.000 0.000 0.208 177 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 177 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535