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 1hjb_1_C DATA FIRST_RESID 60 DATA SEQUENCE GELVRTDSPN FLCSVLPTHW RCNKTLPIAF KVVALGDVPD GTLVTVMAGN DATA SEQUENCE DENYSAELRN ATAAMKNQVA RFNDLRFVGR SGRGKSFTLT ITVFTNPPQV DATA SEQUENCE ATYHRAIKIT VDGPREPRRH 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 0.000 174.929 174.900 0.049 0.000 0.946 60 G CA 0.000 45.127 45.100 0.045 0.000 0.502 61 E N -0.879 119.342 120.200 0.036 0.000 2.953 61 E HA 0.020 4.370 4.350 0.000 0.000 0.283 61 E C -0.518 176.111 176.600 0.048 0.000 0.931 61 E CA 0.491 56.911 56.400 0.032 0.000 0.979 61 E CB 0.080 29.795 29.700 0.024 0.000 0.976 61 E HN 0.330 nan 8.360 nan 0.000 0.486 62 L N 3.600 124.845 121.223 0.037 0.000 2.286 62 L HA 0.710 5.050 4.340 0.000 0.000 0.265 62 L C -0.266 176.607 176.870 0.005 0.000 1.012 62 L CA -0.881 53.984 54.840 0.043 0.000 0.818 62 L CB 1.146 43.230 42.059 0.042 0.000 1.337 62 L HN 0.369 nan 8.230 nan 0.000 0.438 63 V N 0.033 119.933 119.914 -0.023 0.000 2.925 63 V HA 0.586 4.706 4.120 0.000 0.000 0.311 63 V C -0.340 175.688 176.094 -0.108 0.000 1.104 63 V CA -0.774 61.466 62.300 -0.100 0.000 0.954 63 V CB 2.231 33.920 31.823 -0.224 0.000 1.022 63 V HN 0.736 nan 8.190 nan 0.000 0.427 64 R N 2.360 122.804 120.500 -0.093 0.000 2.679 64 R HA 0.368 4.708 4.340 0.000 0.000 0.268 64 R C 0.357 176.604 176.300 -0.089 0.000 1.044 64 R CA 0.651 56.718 56.100 -0.055 0.000 1.105 64 R CB 0.649 30.929 30.300 -0.033 0.000 0.989 64 R HN 0.963 nan 8.270 nan 0.000 0.447 65 T N -2.989 111.557 114.554 -0.013 0.000 2.876 65 T HA 0.032 4.382 4.350 0.000 0.000 0.277 65 T C 1.097 175.822 174.700 0.042 0.000 0.997 65 T CA -0.578 61.521 62.100 -0.003 0.000 0.966 65 T CB 1.003 69.911 68.868 0.067 0.000 1.312 65 T HN 0.678 nan 8.240 nan 0.000 0.598 66 D N 0.154 120.587 120.400 0.054 0.000 2.182 66 D HA -0.113 4.527 4.640 0.000 0.000 0.201 66 D C 0.888 177.250 176.300 0.103 0.000 0.986 66 D CA 0.976 55.045 54.000 0.115 0.000 0.847 66 D CB -0.255 40.618 40.800 0.121 0.000 0.942 66 D HN 0.420 nan 8.370 nan 0.000 0.467 67 S N 0.317 116.079 115.700 0.105 0.000 2.616 67 S HA 0.326 4.796 4.470 0.000 0.000 0.277 67 S C -1.903 172.772 174.600 0.125 0.000 1.234 67 S CA -1.346 56.934 58.200 0.133 0.000 1.028 67 S CB 1.814 65.134 63.200 0.199 0.000 0.988 67 S HN -0.017 nan 8.310 nan 0.000 0.522 68 P HA 0.178 nan 4.420 nan 0.000 0.261 68 P C 0.087 177.396 177.300 0.015 0.000 1.268 68 P CA 0.143 63.272 63.100 0.049 0.000 0.833 68 P CB 0.144 31.864 31.700 0.032 0.000 1.231 69 N N -0.418 118.313 118.700 0.052 0.000 2.388 69 N HA 0.096 4.836 4.740 0.000 0.000 0.176 69 N C -0.113 175.111 175.510 -0.476 0.000 1.062 69 N CA 0.608 53.548 53.050 -0.183 0.000 0.895 69 N CB 0.177 38.578 38.487 -0.144 0.000 1.018 69 N HN 0.178 nan 8.380 nan 0.000 0.456 70 F N 0.653 120.605 119.950 0.002 0.000 2.556 70 F HA 0.513 5.040 4.527 0.000 0.000 0.314 70 F C 0.032 175.830 175.800 -0.003 0.000 1.106 70 F CA -0.736 57.264 58.000 -0.001 0.000 0.911 70 F CB 1.636 40.638 39.000 0.005 0.000 1.190 70 F HN -0.344 nan 8.300 nan 0.000 0.448 71 L N 2.652 123.968 121.223 0.155 0.000 2.313 71 L HA 0.846 5.186 4.340 0.000 0.000 0.268 71 L C -0.405 176.535 176.870 0.117 0.000 1.010 71 L CA -0.860 54.034 54.840 0.089 0.000 0.814 71 L CB 2.052 44.133 42.059 0.036 0.000 1.304 71 L HN 0.905 nan 8.230 nan 0.000 0.441 72 C N -1.781 117.591 119.300 0.120 0.000 3.318 72 C HA 0.645 5.105 4.460 0.000 0.000 0.322 72 C C 0.065 175.227 174.990 0.286 0.000 1.398 72 C CA -0.877 58.270 59.018 0.215 0.000 1.339 72 C CB 1.284 29.250 27.740 0.376 0.000 1.668 72 C HN 0.750 nan 8.230 nan 0.000 0.462 73 S N 0.743 116.719 115.700 0.461 0.000 2.573 73 S HA 0.412 4.882 4.470 0.000 0.000 0.277 73 S C 0.240 175.050 174.600 0.351 0.000 1.346 73 S CA -0.401 58.035 58.200 0.392 0.000 1.034 73 S CB 0.524 64.031 63.200 0.511 0.000 0.879 73 S HN 0.826 nan 8.310 nan 0.000 0.528 74 V N 3.142 123.175 119.914 0.199 0.000 2.732 74 V HA 0.394 4.514 4.120 0.000 0.000 0.297 74 V C 0.265 176.411 176.094 0.086 0.000 1.060 74 V CA -0.472 61.940 62.300 0.186 0.000 1.038 74 V CB 0.453 32.334 31.823 0.096 0.000 1.003 74 V HN 0.640 nan 8.190 nan 0.000 0.481 75 L N 3.228 124.478 121.223 0.044 0.000 2.319 75 L HA 0.574 4.914 4.340 0.000 0.000 0.267 75 L C -2.347 174.429 176.870 -0.156 0.000 1.011 75 L CA -1.858 52.883 54.840 -0.165 0.000 0.818 75 L CB 2.317 44.169 42.059 -0.345 0.000 1.316 75 L HN 0.474 nan 8.230 nan 0.000 0.432 76 P HA 0.150 nan 4.420 nan 0.000 0.272 76 P C 0.327 177.565 177.300 -0.103 0.000 1.223 76 P CA -0.316 62.688 63.100 -0.160 0.000 0.784 76 P CB 0.604 32.151 31.700 -0.254 0.000 0.923 77 T N -1.204 113.339 114.554 -0.018 0.000 2.821 77 T HA -0.125 4.225 4.350 0.000 0.000 0.267 77 T C 0.577 175.299 174.700 0.036 0.000 1.046 77 T CA 1.366 63.465 62.100 -0.002 0.000 1.139 77 T CB -0.497 68.392 68.868 0.036 0.000 0.871 77 T HN 0.589 nan 8.240 nan 0.000 0.454 78 H N -1.251 117.805 119.070 -0.023 0.000 2.856 78 H HA 0.410 4.966 4.556 0.000 0.000 0.355 78 H C -1.919 173.508 175.328 0.166 0.000 1.079 78 H CA -1.059 54.980 56.048 -0.014 0.000 1.240 78 H CB 1.572 31.315 29.762 -0.031 0.000 1.701 78 H HN 0.275 nan 8.280 nan 0.000 0.527 79 W N 5.668 126.823 121.300 -0.242 0.000 3.167 79 W HA 0.280 4.940 4.660 0.000 0.000 0.324 79 W C -1.175 175.224 176.519 -0.200 0.000 1.230 79 W CA -0.896 56.264 57.345 -0.309 0.000 1.184 79 W CB 2.223 31.551 29.460 -0.220 0.000 1.414 79 W HN 0.603 nan 8.180 nan 0.000 0.551 80 R N 3.376 123.572 120.500 -0.506 0.000 2.370 80 R HA 0.256 4.596 4.340 0.000 0.000 0.309 80 R C 0.342 176.601 176.300 -0.067 0.000 1.059 80 R CA -0.084 55.831 56.100 -0.307 0.000 0.981 80 R CB 0.084 30.113 30.300 -0.451 0.000 0.972 80 R HN 0.491 nan 8.270 nan 0.000 0.437 81 C N 4.442 123.750 119.300 0.013 0.000 2.502 81 C HA 0.051 4.511 4.460 0.000 0.000 0.404 81 C C 1.006 176.051 174.990 0.092 0.000 1.409 81 C CA -0.621 58.458 59.018 0.101 0.000 1.648 81 C CB -0.318 27.472 27.740 0.084 0.000 2.571 81 C HN 1.078 nan 8.230 nan 0.000 0.601 82 N N -0.042 118.748 118.700 0.149 0.000 2.800 82 N HA -0.215 4.525 4.740 0.000 0.000 0.250 82 N C -0.201 175.377 175.510 0.112 0.000 1.078 82 N CA 1.818 54.936 53.050 0.113 0.000 0.804 82 N CB -0.843 37.684 38.487 0.067 0.000 1.135 82 N HN 1.024 nan 8.380 nan 0.000 0.565 83 K N 0.074 120.568 120.400 0.157 0.000 2.156 83 K HA 0.418 4.738 4.320 0.000 0.000 0.254 83 K C -0.270 176.551 176.600 0.369 0.000 0.950 83 K CA -0.386 56.001 56.287 0.165 0.000 0.849 83 K CB 0.889 33.370 32.500 -0.031 0.000 1.100 83 K HN -0.032 nan 8.250 nan 0.000 0.434 84 T N 3.426 118.171 114.554 0.318 0.000 2.900 84 T HA 0.165 4.515 4.350 0.000 0.000 0.307 84 T C 0.008 174.960 174.700 0.421 0.000 1.065 84 T CA -0.342 61.935 62.100 0.294 0.000 1.105 84 T CB 0.222 69.204 68.868 0.190 0.000 0.979 84 T HN 0.352 nan 8.240 nan 0.000 0.544 85 L N 4.175 125.452 121.223 0.090 0.000 2.399 85 L HA 0.343 4.683 4.340 0.000 0.000 0.265 85 L C -0.769 175.966 176.870 -0.226 0.000 1.089 85 L CA -1.768 52.870 54.840 -0.336 0.000 0.802 85 L CB -0.061 41.767 42.059 -0.385 0.000 1.180 85 L HN 0.401 nan 8.230 nan 0.000 0.454 86 P HA -0.119 nan 4.420 nan 0.000 0.219 86 P C -0.028 177.214 177.300 -0.096 0.000 1.146 86 P CA 1.340 64.324 63.100 -0.193 0.000 0.808 86 P CB 0.065 31.594 31.700 -0.284 0.000 0.779 87 I N -4.189 116.314 120.570 -0.112 0.000 3.294 87 I HA 0.756 4.926 4.170 0.000 0.000 0.311 87 I C -0.906 175.226 176.117 0.025 0.000 1.111 87 I CA -2.412 58.873 61.300 -0.024 0.000 0.976 87 I CB 0.849 38.843 38.000 -0.010 0.000 1.260 87 I HN -0.194 nan 8.210 nan 0.000 0.474 88 A N 1.883 124.749 122.820 0.077 0.000 2.274 88 A HA 0.567 4.887 4.320 0.000 0.000 0.309 88 A C -0.671 177.054 177.584 0.236 0.000 1.226 88 A CA -0.420 51.695 52.037 0.131 0.000 0.853 88 A CB -0.157 18.904 19.000 0.100 0.000 1.146 88 A HN 0.729 nan 8.150 nan 0.000 0.518 89 F N 3.568 123.568 119.950 0.083 0.000 2.506 89 F HA 0.368 4.895 4.527 0.000 0.000 0.371 89 F C 0.552 176.490 175.800 0.230 0.000 1.078 89 F CA -0.051 58.022 58.000 0.121 0.000 1.195 89 F CB 0.547 39.585 39.000 0.063 0.000 1.099 89 F HN 0.595 nan 8.300 nan 0.000 0.548 90 K N 5.165 125.526 120.400 -0.065 0.000 2.464 90 K HA 0.684 5.004 4.320 0.000 0.000 0.253 90 K C -1.846 174.562 176.600 -0.320 0.000 0.933 90 K CA -1.109 55.053 56.287 -0.210 0.000 0.801 90 K CB 2.447 34.919 32.500 -0.045 0.000 1.271 90 K HN 0.316 nan 8.250 nan 0.000 0.430 91 V N 2.130 121.886 119.914 -0.264 0.000 2.513 91 V HA 0.393 4.513 4.120 0.000 0.000 0.299 91 V C -0.670 175.421 176.094 -0.006 0.000 1.035 91 V CA -0.797 61.430 62.300 -0.121 0.000 0.889 91 V CB 1.773 33.535 31.823 -0.101 0.000 0.988 91 V HN 0.591 nan 8.190 nan 0.000 0.440 92 V N 3.520 123.479 119.914 0.075 0.000 2.540 92 V HA 0.763 4.883 4.120 0.000 0.000 0.302 92 V C 0.180 176.318 176.094 0.073 0.000 1.035 92 V CA -0.670 61.663 62.300 0.055 0.000 0.873 92 V CB 1.884 33.713 31.823 0.011 0.000 0.992 92 V HN 0.969 nan 8.190 nan 0.000 0.428 93 A N 4.506 127.303 122.820 -0.038 0.000 2.260 93 A HA 0.682 5.002 4.320 0.000 0.000 0.314 93 A C 0.681 178.055 177.584 -0.351 0.000 1.257 93 A CA -0.431 51.354 52.037 -0.421 0.000 0.871 93 A CB 0.562 19.375 19.000 -0.311 0.000 1.166 93 A HN 0.899 nan 8.150 nan 0.000 0.522 94 L N 2.946 123.917 121.223 -0.419 0.000 2.156 94 L HA 0.025 4.365 4.340 0.000 0.000 0.208 94 L C 2.082 178.819 176.870 -0.223 0.000 1.095 94 L CA 0.910 55.604 54.840 -0.245 0.000 0.770 94 L CB -0.582 41.360 42.059 -0.196 0.000 0.914 94 L HN 0.833 nan 8.230 nan 0.000 0.439 95 G N -0.720 107.896 108.800 -0.307 0.000 2.481 95 G HA2 -0.046 3.914 3.960 0.000 0.000 0.251 95 G HA3 -0.046 3.914 3.960 0.000 0.000 0.251 95 G C -0.764 174.049 174.900 -0.145 0.000 1.492 95 G CA -0.248 44.734 45.100 -0.196 0.000 1.060 95 G HN 0.089 nan 8.290 nan 0.000 0.553 96 D N -0.823 119.522 120.400 -0.091 0.000 2.391 96 D HA 0.462 5.102 4.640 0.000 0.000 0.245 96 D C -1.048 175.235 176.300 -0.028 0.000 1.069 96 D CA -0.205 53.761 54.000 -0.055 0.000 0.831 96 D CB 1.870 42.649 40.800 -0.035 0.000 1.204 96 D HN 0.021 nan 8.370 nan 0.000 0.503 97 V N 4.370 124.275 119.914 -0.014 0.000 2.623 97 V HA 0.321 4.441 4.120 0.000 0.000 0.304 97 V C -2.352 173.753 176.094 0.019 0.000 1.054 97 V CA -1.798 60.517 62.300 0.026 0.000 0.882 97 V CB 1.881 33.749 31.823 0.075 0.000 1.002 97 V HN 0.481 nan 8.190 nan 0.000 0.424 98 P HA 0.087 nan 4.420 nan 0.000 0.258 98 P C -0.545 176.760 177.300 0.009 0.000 1.187 98 P CA 0.110 63.219 63.100 0.015 0.000 0.767 98 P CB 0.089 31.802 31.700 0.022 0.000 0.770 99 D N 2.514 122.913 120.400 -0.003 0.000 2.478 99 D HA 0.269 4.909 4.640 0.000 0.000 0.234 99 D C 1.675 177.969 176.300 -0.011 0.000 1.154 99 D CA 1.682 55.674 54.000 -0.013 0.000 0.874 99 D CB -0.082 40.708 40.800 -0.017 0.000 1.198 99 D HN 0.619 nan 8.370 nan 0.000 0.455 100 G N 0.916 109.702 108.800 -0.022 0.000 2.176 100 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 100 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 100 G C 0.460 175.356 174.900 -0.006 0.000 0.979 100 G CA 0.237 45.326 45.100 -0.018 0.000 0.641 100 G HN 0.601 nan 8.290 nan 0.000 0.530 101 T N 2.544 117.097 114.554 -0.001 0.000 2.751 101 T HA 0.457 4.807 4.350 0.000 0.000 0.290 101 T C 1.049 175.742 174.700 -0.013 0.000 0.919 101 T CA -0.112 62.003 62.100 0.025 0.000 1.136 101 T CB 0.639 69.534 68.868 0.045 0.000 0.875 101 T HN 0.343 nan 8.240 nan 0.000 0.532 102 L N 4.140 125.374 121.223 0.018 0.000 2.499 102 L HA 0.271 4.611 4.340 0.000 0.000 0.273 102 L C 0.048 176.769 176.870 -0.248 0.000 1.195 102 L CA -0.258 54.541 54.840 -0.068 0.000 0.882 102 L CB 0.261 42.346 42.059 0.044 0.000 1.133 102 L HN 0.318 nan 8.230 nan 0.000 0.483 103 V N 1.990 121.720 119.914 -0.307 0.000 2.656 103 V HA 0.543 4.663 4.120 0.000 0.000 0.307 103 V C 0.097 176.048 176.094 -0.238 0.000 1.051 103 V CA -0.532 61.560 62.300 -0.346 0.000 0.893 103 V CB 2.251 33.942 31.823 -0.220 0.000 0.999 103 V HN 0.904 nan 8.190 nan 0.000 0.426 104 T N 1.441 115.795 114.554 -0.334 0.000 2.907 104 T HA 0.836 5.186 4.350 0.000 0.000 0.292 104 T C -1.007 173.636 174.700 -0.096 0.000 1.043 104 T CA -0.723 61.279 62.100 -0.163 0.000 1.003 104 T CB 1.895 70.595 68.868 -0.280 0.000 1.084 104 T HN 0.353 nan 8.240 nan 0.000 0.483 105 V N 3.316 123.168 119.914 -0.104 0.000 2.487 105 V HA 0.585 4.706 4.120 0.000 0.000 0.298 105 V C -0.237 175.772 176.094 -0.143 0.000 1.028 105 V CA -0.769 61.459 62.300 -0.121 0.000 0.860 105 V CB 1.407 33.111 31.823 -0.197 0.000 0.991 105 V HN 0.962 nan 8.190 nan 0.000 0.427 106 M N 3.209 122.741 119.600 -0.115 0.000 2.662 106 M HA 0.838 5.318 4.480 0.000 0.000 0.310 106 M C -0.354 175.847 176.300 -0.164 0.000 1.204 106 M CA -0.634 54.582 55.300 -0.141 0.000 0.891 106 M CB 2.451 34.979 32.600 -0.120 0.000 1.732 106 M HN 0.687 nan 8.290 nan 0.000 0.467 107 A N 1.141 123.818 122.820 -0.238 0.000 2.291 107 A HA 0.824 5.144 4.320 0.000 0.000 0.311 107 A C -0.203 177.036 177.584 -0.575 0.000 1.224 107 A CA -0.544 51.284 52.037 -0.348 0.000 0.821 107 A CB 0.709 19.512 19.000 -0.327 0.000 1.172 107 A HN 0.919 nan 8.150 nan 0.000 0.494 108 G N 1.046 109.574 108.800 -0.453 0.000 2.509 108 G HA2 0.632 4.592 3.960 0.000 0.000 0.328 108 G HA3 0.632 4.592 3.960 0.000 0.000 0.328 108 G C -0.765 173.970 174.900 -0.275 0.000 1.194 108 G CA -0.635 44.218 45.100 -0.412 0.000 0.967 108 G HN 0.849 nan 8.290 nan 0.000 0.488 109 N N -0.812 117.802 118.700 -0.144 0.000 3.340 109 N HA -0.011 4.729 4.740 0.000 0.000 0.234 109 N C -0.135 175.404 175.510 0.049 0.000 1.196 109 N CA -0.418 52.663 53.050 0.051 0.000 0.958 109 N CB 1.542 40.194 38.487 0.275 0.000 1.608 109 N HN 0.326 nan 8.380 nan 0.000 0.515 110 D N 1.456 121.896 120.400 0.068 0.000 2.177 110 D HA -0.251 4.389 4.640 0.000 0.000 0.189 110 D C 1.282 177.630 176.300 0.079 0.000 1.002 110 D CA 2.014 56.053 54.000 0.065 0.000 0.845 110 D CB -0.035 40.799 40.800 0.056 0.000 0.960 110 D HN 0.738 nan 8.370 nan 0.000 0.447 111 E N 1.217 121.469 120.200 0.087 0.000 2.002 111 E HA -0.147 4.203 4.350 0.000 0.000 0.205 111 E C 0.586 177.251 176.600 0.108 0.000 1.020 111 E CA 0.914 57.369 56.400 0.091 0.000 0.856 111 E CB -0.262 29.496 29.700 0.096 0.000 0.788 111 E HN 0.018 nan 8.360 nan 0.000 0.477 112 N N 0.076 118.856 118.700 0.133 0.000 2.430 112 N HA -0.049 4.691 4.740 0.000 0.000 0.265 112 N C 0.156 175.701 175.510 0.059 0.000 1.100 112 N CA 0.089 53.208 53.050 0.115 0.000 0.961 112 N CB 0.289 38.869 38.487 0.156 0.000 1.075 112 N HN 0.283 nan 8.380 nan 0.000 0.478 113 Y N 3.311 123.600 120.300 -0.018 0.000 2.109 113 Y HA -0.058 4.492 4.550 0.000 0.000 0.285 113 Y C 0.767 176.614 175.900 -0.088 0.000 1.131 113 Y CA 1.241 59.319 58.100 -0.037 0.000 1.121 113 Y CB 0.179 38.626 38.460 -0.021 0.000 0.987 113 Y HN 0.432 nan 8.280 nan 0.000 0.495 114 S N -0.055 115.648 115.700 0.005 0.000 2.619 114 S HA 0.729 5.199 4.470 0.000 0.000 0.280 114 S C -1.240 173.309 174.600 -0.084 0.000 1.150 114 S CA -0.492 57.626 58.200 -0.137 0.000 0.978 114 S CB 0.928 64.129 63.200 0.001 0.000 1.041 114 S HN 0.573 nan 8.310 nan 0.000 0.485 115 A N 3.309 126.008 122.820 -0.200 0.000 2.301 115 A HA 0.606 4.926 4.320 0.000 0.000 0.312 115 A C 0.090 177.655 177.584 -0.031 0.000 1.182 115 A CA -0.620 51.374 52.037 -0.072 0.000 0.826 115 A CB 0.465 19.436 19.000 -0.048 0.000 1.134 115 A HN 0.908 nan 8.150 nan 0.000 0.501 116 E N 1.851 122.064 120.200 0.021 0.000 2.502 116 E HA 0.259 4.609 4.350 0.000 0.000 0.261 116 E C -0.982 175.606 176.600 -0.021 0.000 0.974 116 E CA 0.397 56.800 56.400 0.005 0.000 0.936 116 E CB 0.256 29.973 29.700 0.028 0.000 0.926 116 E HN 0.556 nan 8.360 nan 0.000 0.459 117 L N 3.716 124.892 121.223 -0.078 0.000 2.303 117 L HA 0.599 4.939 4.340 0.000 0.000 0.256 117 L C -0.307 176.489 176.870 -0.124 0.000 1.034 117 L CA -1.147 53.594 54.840 -0.165 0.000 0.832 117 L CB 2.240 44.120 42.059 -0.298 0.000 1.403 117 L HN 0.552 nan 8.230 nan 0.000 0.419 118 R N 1.513 121.922 120.500 -0.152 0.000 2.451 118 R HA 0.387 4.727 4.340 0.000 0.000 0.307 118 R C -1.011 175.235 176.300 -0.089 0.000 0.965 118 R CA -0.781 55.269 56.100 -0.083 0.000 0.865 118 R CB 1.226 31.503 30.300 -0.038 0.000 1.174 118 R HN 0.664 nan 8.270 nan 0.000 0.455 119 N N 1.007 119.682 118.700 -0.042 0.000 2.924 119 N HA -0.147 4.593 4.740 0.000 0.000 0.246 119 N C -0.163 175.335 175.510 -0.021 0.000 1.120 119 N CA 0.954 54.017 53.050 0.021 0.000 0.691 119 N CB -1.165 37.352 38.487 0.051 0.000 1.036 119 N HN 0.797 nan 8.380 nan 0.000 0.557 120 A N -1.337 121.434 122.820 -0.081 0.000 2.327 120 A HA 0.350 4.670 4.320 0.000 0.000 0.228 120 A C 0.576 178.196 177.584 0.059 0.000 1.275 120 A CA 0.792 52.719 52.037 -0.182 0.000 0.875 120 A CB 0.295 19.183 19.000 -0.187 0.000 0.925 120 A HN 0.225 nan 8.150 nan 0.000 0.493 121 T N -0.115 114.624 114.554 0.309 0.000 2.900 121 T HA 0.721 5.071 4.350 0.000 0.000 0.295 121 T C -0.659 174.180 174.700 0.233 0.000 1.044 121 T CA 0.165 62.427 62.100 0.269 0.000 0.995 121 T CB 1.841 70.749 68.868 0.066 0.000 1.072 121 T HN 0.838 nan 8.240 nan 0.000 0.473 122 A N 1.278 124.005 122.820 -0.154 0.000 2.577 122 A HA 0.830 5.150 4.320 0.000 0.000 0.297 122 A C -0.919 176.449 177.584 -0.360 0.000 1.060 122 A CA -0.793 50.958 52.037 -0.478 0.000 0.697 122 A CB 0.957 19.130 19.000 -1.378 0.000 1.281 122 A HN 1.175 nan 8.150 nan 0.000 0.402 123 A N 1.646 124.312 122.820 -0.257 0.000 2.328 123 A HA 0.612 4.932 4.320 0.000 0.000 0.284 123 A C 0.235 177.708 177.584 -0.186 0.000 1.160 123 A CA -0.248 51.687 52.037 -0.171 0.000 0.818 123 A CB 0.017 18.954 19.000 -0.106 0.000 1.087 123 A HN 1.536 nan 8.150 nan 0.000 0.504 124 M N 2.485 122.003 119.600 -0.135 0.000 2.248 124 M HA 0.343 4.823 4.480 0.000 0.000 0.337 124 M C -0.142 176.109 176.300 -0.081 0.000 1.121 124 M CA 0.762 55.998 55.300 -0.107 0.000 1.155 124 M CB 0.280 32.850 32.600 -0.050 0.000 1.514 124 M HN 0.540 nan 8.290 nan 0.000 0.452 125 K N 3.953 124.308 120.400 -0.076 0.000 2.651 125 K HA 0.177 4.497 4.320 0.000 0.000 0.259 125 K C -1.099 175.472 176.600 -0.047 0.000 1.017 125 K CA -0.071 56.182 56.287 -0.057 0.000 0.897 125 K CB 0.387 32.849 32.500 -0.064 0.000 1.262 125 K HN 0.859 nan 8.250 nan 0.000 0.460 126 N N 3.863 122.541 118.700 -0.035 0.000 2.783 126 N HA -0.185 4.556 4.740 0.000 0.000 0.247 126 N C -0.599 174.891 175.510 -0.033 0.000 1.089 126 N CA 1.608 54.639 53.050 -0.031 0.000 0.690 126 N CB -0.510 37.958 38.487 -0.031 0.000 0.991 126 N HN 0.728 nan 8.380 nan 0.000 0.552 127 Q N -4.107 115.674 119.800 -0.031 0.000 2.424 127 Q HA -0.163 4.177 4.340 0.000 0.000 0.234 127 Q C -0.795 175.189 176.000 -0.027 0.000 0.748 127 Q CA 1.518 57.303 55.803 -0.031 0.000 1.286 127 Q CB -2.235 26.476 28.738 -0.045 0.000 1.494 127 Q HN 0.511 nan 8.270 nan 0.000 0.683 128 V N -0.713 119.177 119.914 -0.040 0.000 2.888 128 V HA 0.824 4.944 4.120 0.000 0.000 0.309 128 V C -0.464 175.565 176.094 -0.109 0.000 1.114 128 V CA -0.458 61.808 62.300 -0.058 0.000 0.940 128 V CB 2.263 34.052 31.823 -0.056 0.000 1.021 128 V HN 0.174 nan 8.190 nan 0.000 0.426 129 A N 3.735 126.455 122.820 -0.167 0.000 2.923 129 A HA 0.563 4.883 4.320 0.000 0.000 0.343 129 A C 0.123 177.449 177.584 -0.429 0.000 1.199 129 A CA -0.481 51.367 52.037 -0.315 0.000 0.878 129 A CB 0.022 18.800 19.000 -0.371 0.000 1.104 129 A HN 0.824 nan 8.150 nan 0.000 0.483 130 R N 0.792 121.119 120.500 -0.288 0.000 2.623 130 R HA 0.362 4.702 4.340 0.000 0.000 0.271 130 R C -1.345 174.775 176.300 -0.300 0.000 1.043 130 R CA 0.428 56.406 56.100 -0.202 0.000 1.083 130 R CB 0.245 30.488 30.300 -0.095 0.000 0.974 130 R HN 0.395 nan 8.270 nan 0.000 0.436 131 F N 3.350 123.254 119.950 -0.077 0.000 2.469 131 F HA 0.244 4.772 4.527 0.000 0.000 0.332 131 F C 0.160 175.963 175.800 0.005 0.000 1.103 131 F CA -0.837 57.139 58.000 -0.039 0.000 0.979 131 F CB 1.449 40.439 39.000 -0.016 0.000 1.137 131 F HN 0.562 nan 8.300 nan 0.000 0.463 132 N N 2.203 121.031 118.700 0.213 0.000 2.419 132 N HA 0.119 4.860 4.740 0.000 0.000 0.264 132 N C -0.556 175.033 175.510 0.131 0.000 1.031 132 N CA -0.337 52.791 53.050 0.129 0.000 0.951 132 N CB 1.088 39.621 38.487 0.077 0.000 1.101 132 N HN 0.686 nan 8.380 nan 0.000 0.488 133 D N 0.676 121.141 120.400 0.108 0.000 2.894 133 D HA -0.232 4.408 4.640 0.000 0.000 0.216 133 D C -0.585 175.754 176.300 0.066 0.000 1.245 133 D CA 0.314 54.366 54.000 0.086 0.000 0.728 133 D CB -0.625 40.218 40.800 0.072 0.000 0.924 133 D HN 0.631 nan 8.370 nan 0.000 0.395 134 L N 1.688 122.945 121.223 0.057 0.000 2.452 134 L HA 0.509 4.850 4.340 0.000 0.000 0.267 134 L C 0.272 177.091 176.870 -0.086 0.000 1.188 134 L CA 0.432 55.231 54.840 -0.068 0.000 0.821 134 L CB 0.714 42.688 42.059 -0.141 0.000 1.102 134 L HN 0.313 nan 8.230 nan 0.000 0.470 135 R N 3.151 123.527 120.500 -0.206 0.000 2.707 135 R HA 0.463 4.803 4.340 0.000 0.000 0.272 135 R C -1.707 174.421 176.300 -0.288 0.000 1.011 135 R CA -0.620 55.416 56.100 -0.107 0.000 0.893 135 R CB 1.603 31.912 30.300 0.014 0.000 1.233 135 R HN 0.457 nan 8.270 nan 0.000 0.464 136 F N 1.313 121.300 119.950 0.062 0.000 2.361 136 F HA 0.261 4.788 4.527 0.000 0.000 0.364 136 F C 1.062 176.921 175.800 0.097 0.000 1.117 136 F CA -0.538 57.517 58.000 0.092 0.000 1.071 136 F CB 1.527 40.608 39.000 0.135 0.000 1.188 136 F HN 0.220 nan 8.300 nan 0.000 0.464 137 V N 2.385 122.418 119.914 0.197 0.000 2.326 137 V HA 0.110 4.230 4.120 0.000 0.000 0.238 137 V C 1.633 177.836 176.094 0.182 0.000 1.038 137 V CA 0.992 63.381 62.300 0.147 0.000 1.032 137 V CB -0.767 31.103 31.823 0.080 0.000 0.675 137 V HN 0.819 nan 8.190 nan 0.000 0.467 138 G N 0.411 109.340 108.800 0.216 0.000 2.614 138 G HA2 0.317 4.277 3.960 0.000 0.000 0.239 138 G HA3 0.317 4.277 3.960 0.000 0.000 0.239 138 G C -0.230 174.866 174.900 0.326 0.000 1.240 138 G CA -0.152 45.096 45.100 0.245 0.000 0.842 138 G HN 0.282 nan 8.290 nan 0.000 0.584 139 R N -0.608 120.028 120.500 0.226 0.000 2.607 139 R HA 0.465 4.805 4.340 0.000 0.000 0.261 139 R C 1.471 177.795 176.300 0.040 0.000 1.051 139 R CA -0.020 56.120 56.100 0.066 0.000 1.110 139 R CB 1.183 31.490 30.300 0.012 0.000 1.158 139 R HN 0.528 nan 8.270 nan 0.000 0.543 140 S N -1.037 114.427 115.700 -0.393 0.000 2.511 140 S HA 0.322 4.792 4.470 0.000 0.000 0.214 140 S C 0.543 175.073 174.600 -0.116 0.000 0.997 140 S CA 0.011 57.927 58.200 -0.474 0.000 0.908 140 S CB 0.167 62.675 63.200 -1.155 0.000 0.803 140 S HN 0.974 nan 8.310 nan 0.000 0.504 141 G N 2.012 110.754 108.800 -0.097 0.000 2.879 141 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 141 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 141 G C -0.547 174.297 174.900 -0.094 0.000 1.115 141 G CA -0.748 44.319 45.100 -0.054 0.000 0.770 141 G HN 0.570 nan 8.290 nan 0.000 0.601 142 R N 1.210 121.661 120.500 -0.082 0.000 2.481 142 R HA 0.294 4.634 4.340 0.000 0.000 0.291 142 R C 1.879 178.121 176.300 -0.097 0.000 0.934 142 R CA 2.089 58.130 56.100 -0.099 0.000 1.116 142 R CB -0.341 29.915 30.300 -0.074 0.000 0.895 142 R HN 2.488 nan 8.270 nan 0.000 0.410 143 G N 3.264 111.988 108.800 -0.127 0.000 2.270 143 G HA2 -0.366 3.594 3.960 0.000 0.000 0.268 143 G HA3 -0.366 3.594 3.960 0.000 0.000 0.268 143 G C -0.132 174.714 174.900 -0.091 0.000 0.982 143 G CA 0.925 45.962 45.100 -0.105 0.000 0.628 143 G HN 0.587 nan 8.290 nan 0.000 0.544 144 K N 0.800 121.145 120.400 -0.092 0.000 2.118 144 K HA 0.622 4.942 4.320 0.000 0.000 0.267 144 K C -0.078 176.456 176.600 -0.110 0.000 0.991 144 K CA -0.251 55.998 56.287 -0.064 0.000 0.916 144 K CB 1.457 33.945 32.500 -0.020 0.000 1.041 144 K HN 0.159 nan 8.250 nan 0.000 0.455 145 S N 1.241 116.907 115.700 -0.057 0.000 2.664 145 S HA 0.458 4.928 4.470 0.000 0.000 0.304 145 S C -0.508 174.142 174.600 0.083 0.000 1.099 145 S CA -0.789 57.363 58.200 -0.081 0.000 1.003 145 S CB 0.695 63.861 63.200 -0.057 0.000 1.092 145 S HN 0.349 nan 8.310 nan 0.000 0.525 146 F N 1.259 121.133 119.950 -0.127 0.000 2.394 146 F HA 0.288 4.815 4.527 0.000 0.000 0.340 146 F C 0.579 176.305 175.800 -0.124 0.000 1.105 146 F CA -0.561 57.370 58.000 -0.114 0.000 1.124 146 F CB 1.276 40.194 39.000 -0.137 0.000 1.145 146 F HN 0.343 nan 8.300 nan 0.000 0.505 147 T N 5.591 120.189 114.554 0.073 0.000 2.893 147 T HA 0.340 4.690 4.350 0.000 0.000 0.324 147 T C -0.119 174.536 174.700 -0.076 0.000 1.082 147 T CA -0.626 61.471 62.100 -0.005 0.000 0.983 147 T CB 0.295 69.192 68.868 0.050 0.000 1.005 147 T HN 0.378 nan 8.240 nan 0.000 0.475 148 L N 1.114 122.287 121.223 -0.083 0.000 2.456 148 L HA 0.811 5.151 4.340 0.000 0.000 0.257 148 L C -0.231 176.601 176.870 -0.063 0.000 1.162 148 L CA -0.608 54.187 54.840 -0.076 0.000 0.808 148 L CB 0.553 42.597 42.059 -0.025 0.000 1.136 148 L HN 0.261 nan 8.230 nan 0.000 0.466 149 T N 2.827 117.342 114.554 -0.064 0.000 2.864 149 T HA 0.532 4.882 4.350 0.000 0.000 0.310 149 T C 0.023 174.701 174.700 -0.037 0.000 1.040 149 T CA -0.251 61.818 62.100 -0.053 0.000 0.977 149 T CB 0.556 69.383 68.868 -0.068 0.000 0.976 149 T HN 0.396 nan 8.240 nan 0.000 0.459 150 I N 3.088 123.643 120.570 -0.024 0.000 2.474 150 I HA 0.298 4.468 4.170 0.000 0.000 0.287 150 I C 0.300 176.350 176.117 -0.111 0.000 1.048 150 I CA -0.232 61.038 61.300 -0.050 0.000 1.383 150 I CB 1.015 38.989 38.000 -0.043 0.000 1.412 150 I HN 0.488 nan 8.210 nan 0.000 0.531 151 T N 5.224 119.693 114.554 -0.142 0.000 3.009 151 T HA 0.279 4.629 4.350 0.000 0.000 0.346 151 T C -0.262 174.318 174.700 -0.201 0.000 1.092 151 T CA -0.514 61.519 62.100 -0.112 0.000 1.080 151 T CB 0.915 69.794 68.868 0.018 0.000 1.037 151 T HN 0.224 nan 8.240 nan 0.000 0.487 152 V N 3.504 123.312 119.914 -0.177 0.000 2.470 152 V HA 0.283 4.403 4.120 0.000 0.000 0.276 152 V C 0.276 176.491 176.094 0.202 0.000 1.040 152 V CA -0.371 61.859 62.300 -0.117 0.000 1.008 152 V CB -0.249 31.447 31.823 -0.211 0.000 0.990 152 V HN 0.853 nan 8.190 nan 0.000 0.477 153 F N 4.444 124.372 119.950 -0.037 0.000 2.541 153 F HA 0.262 4.789 4.527 0.000 0.000 0.351 153 F C 1.190 176.989 175.800 -0.001 0.000 1.209 153 F CA -0.678 57.312 58.000 -0.017 0.000 1.277 153 F CB 0.466 39.458 39.000 -0.013 0.000 1.632 153 F HN 0.711 nan 8.300 nan 0.000 0.619 154 T N -1.918 112.742 114.554 0.176 0.000 2.804 154 T HA 0.340 4.690 4.350 0.000 0.000 0.272 154 T C -0.175 174.559 174.700 0.057 0.000 0.986 154 T CA -1.012 61.152 62.100 0.105 0.000 0.999 154 T CB 1.641 70.576 68.868 0.111 0.000 1.307 154 T HN 0.054 nan 8.240 nan 0.000 0.586 155 N N 3.003 121.730 118.700 0.044 0.000 2.609 155 N HA 0.461 5.202 4.740 0.000 0.000 0.234 155 N C -2.145 173.382 175.510 0.028 0.000 1.001 155 N CA -0.941 52.122 53.050 0.022 0.000 0.926 155 N CB 0.788 39.283 38.487 0.013 0.000 1.130 155 N HN 0.628 nan 8.380 nan 0.000 0.510 156 P HA 0.559 nan 4.420 nan 0.000 0.284 156 P C -2.919 174.402 177.300 0.034 0.000 1.287 156 P CA -1.632 61.477 63.100 0.014 0.000 0.824 156 P CB 0.496 32.200 31.700 0.008 0.000 1.180 157 P HA 0.087 nan 4.420 nan 0.000 0.264 157 P C -0.469 176.874 177.300 0.071 0.000 1.183 157 P CA 0.605 63.743 63.100 0.064 0.000 0.763 157 P CB 0.250 31.949 31.700 -0.002 0.000 0.807 158 Q N 0.857 120.701 119.800 0.074 0.000 2.306 158 Q HA 0.618 4.958 4.340 0.000 0.000 0.265 158 Q C -0.906 175.062 176.000 -0.052 0.000 1.022 158 Q CA -1.055 54.762 55.803 0.023 0.000 0.853 158 Q CB 2.102 30.869 28.738 0.048 0.000 1.327 158 Q HN 0.156 nan 8.270 nan 0.000 0.449 159 V N 0.708 120.595 119.914 -0.045 0.000 2.680 159 V HA 0.870 4.990 4.120 0.000 0.000 0.309 159 V C -0.944 175.106 176.094 -0.074 0.000 1.052 159 V CA -0.528 61.736 62.300 -0.060 0.000 0.908 159 V CB 1.818 33.641 31.823 -0.001 0.000 1.001 159 V HN 0.890 nan 8.190 nan 0.000 0.431 160 A N 2.762 125.527 122.820 -0.093 0.000 2.539 160 A HA 0.927 5.247 4.320 0.000 0.000 0.296 160 A C -0.629 176.935 177.584 -0.033 0.000 1.073 160 A CA -0.546 51.462 52.037 -0.048 0.000 0.700 160 A CB 2.246 21.198 19.000 -0.080 0.000 1.296 160 A HN 0.690 nan 8.150 nan 0.000 0.405 161 T N 1.112 115.643 114.554 -0.038 0.000 2.916 161 T HA 0.516 4.866 4.350 0.000 0.000 0.298 161 T C -1.893 172.697 174.700 -0.183 0.000 1.031 161 T CA -0.161 61.855 62.100 -0.140 0.000 0.993 161 T CB 1.149 69.864 68.868 -0.255 0.000 1.045 161 T HN 0.551 nan 8.240 nan 0.000 0.454 162 Y N 3.985 124.112 120.300 -0.289 0.000 2.388 162 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 162 Y C -0.156 175.597 175.900 -0.245 0.000 0.963 162 Y CA -1.497 56.493 58.100 -0.182 0.000 1.240 162 Y CB 0.209 38.643 38.460 -0.043 0.000 1.118 162 Y HN 0.644 nan 8.280 nan 0.000 0.484 163 H N 5.430 124.690 119.070 0.317 0.000 2.582 163 H HA 0.300 4.856 4.556 0.000 0.000 0.345 163 H C 0.324 175.739 175.328 0.144 0.000 1.104 163 H CA -0.211 55.938 56.048 0.169 0.000 1.390 163 H CB 0.764 30.594 29.762 0.114 0.000 1.461 163 H HN 0.647 nan 8.280 nan 0.000 0.551 164 R N 0.898 121.499 120.500 0.168 0.000 3.158 164 R HA -0.225 4.115 4.340 0.000 0.000 0.244 164 R C 0.771 177.069 176.300 -0.004 0.000 0.900 164 R CA 0.322 56.468 56.100 0.076 0.000 0.618 164 R CB -1.248 29.106 30.300 0.090 0.000 1.061 164 R HN 0.789 nan 8.270 nan 0.000 0.471 165 A N 0.544 123.259 122.820 -0.174 0.000 1.843 165 A HA 0.177 4.497 4.320 0.000 0.000 0.213 165 A C 1.062 178.408 177.584 -0.398 0.000 1.202 165 A CA 1.058 52.773 52.037 -0.536 0.000 0.607 165 A CB 0.363 18.701 19.000 -1.105 0.000 0.847 165 A HN 0.441 nan 8.150 nan 0.000 0.445 166 I N -1.477 118.886 120.570 -0.346 0.000 2.865 166 I HA 0.420 4.590 4.170 0.000 0.000 0.302 166 I C -1.203 174.700 176.117 -0.357 0.000 1.140 166 I CA -0.889 60.193 61.300 -0.364 0.000 1.021 166 I CB 2.183 39.835 38.000 -0.580 0.000 1.233 166 I HN 0.126 nan 8.210 nan 0.000 0.427 167 K N 7.037 127.262 120.400 -0.291 0.000 2.307 167 K HA 0.489 4.809 4.320 0.000 0.000 0.263 167 K C -1.415 175.030 176.600 -0.258 0.000 0.973 167 K CA -0.655 55.443 56.287 -0.316 0.000 0.846 167 K CB 1.033 33.415 32.500 -0.196 0.000 1.100 167 K HN 0.405 nan 8.250 nan 0.000 0.438 168 I N 5.195 125.471 120.570 -0.489 0.000 2.337 168 I HA 0.129 4.299 4.170 0.000 0.000 0.285 168 I C 0.444 176.459 176.117 -0.171 0.000 1.041 168 I CA -0.309 60.812 61.300 -0.298 0.000 1.199 168 I CB 0.463 38.245 38.000 -0.363 0.000 1.370 168 I HN 0.675 nan 8.210 nan 0.000 0.470 169 T N 1.914 116.457 114.554 -0.019 0.000 2.950 169 T HA 0.507 4.857 4.350 0.000 0.000 0.288 169 T C 1.136 175.838 174.700 0.003 0.000 1.035 169 T CA -0.678 61.416 62.100 -0.009 0.000 1.028 169 T CB 2.373 71.273 68.868 0.053 0.000 1.109 169 T HN 0.120 nan 8.240 nan 0.000 0.514 170 V N 0.871 120.779 119.914 -0.009 0.000 2.759 170 V HA -0.036 4.084 4.120 0.000 0.000 0.256 170 V C 1.555 177.627 176.094 -0.037 0.000 1.080 170 V CA 1.675 63.965 62.300 -0.017 0.000 1.101 170 V CB -0.661 31.154 31.823 -0.014 0.000 0.698 170 V HN 0.844 nan 8.190 nan 0.000 0.477 171 D N -0.929 119.454 120.400 -0.029 0.000 2.380 171 D HA 0.322 4.962 4.640 0.000 0.000 0.212 171 D C 1.237 177.455 176.300 -0.137 0.000 1.021 171 D CA 1.172 55.133 54.000 -0.064 0.000 0.884 171 D CB 0.587 41.367 40.800 -0.034 0.000 1.001 171 D HN 0.428 nan 8.370 nan 0.000 0.506 172 G N 1.132 109.882 108.800 -0.083 0.000 2.796 172 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 172 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 172 G C -2.587 172.046 174.900 -0.445 0.000 1.381 172 G CA -1.039 43.814 45.100 -0.412 0.000 0.867 172 G HN -0.007 nan 8.290 nan 0.000 0.552 173 P HA 0.290 nan 4.420 nan 0.000 0.264 173 P C 0.253 177.455 177.300 -0.163 0.000 1.193 173 P CA 0.506 63.435 63.100 -0.285 0.000 0.763 173 P CB 0.436 31.976 31.700 -0.266 0.000 0.810 174 R N 1.500 121.970 120.500 -0.051 0.000 2.888 174 R HA 0.440 4.780 4.340 0.000 0.000 0.264 174 R C -0.390 175.894 176.300 -0.026 0.000 1.045 174 R CA -1.040 55.028 56.100 -0.052 0.000 0.962 174 R CB 1.332 31.611 30.300 -0.035 0.000 1.210 174 R HN 0.323 nan 8.270 nan 0.000 0.479 175 E N 2.955 123.139 120.200 -0.026 0.000 2.289 175 E HA 0.170 4.520 4.350 0.000 0.000 0.278 175 E C -2.021 174.576 176.600 -0.005 0.000 1.032 175 E CA -1.806 54.586 56.400 -0.013 0.000 0.854 175 E CB 0.536 30.227 29.700 -0.015 0.000 1.046 175 E HN 0.191 nan 8.360 nan 0.000 0.409 176 P HA -0.042 nan 4.420 nan 0.000 0.264 176 P C -0.660 176.646 177.300 0.009 0.000 1.179 176 P CA -0.016 63.087 63.100 0.005 0.000 0.763 176 P CB 0.473 32.177 31.700 0.007 0.000 0.806 177 R N 2.471 122.980 120.500 0.015 0.000 2.347 177 R HA 0.100 4.440 4.340 0.000 0.000 0.304 177 R C 0.721 177.051 176.300 0.050 0.000 1.072 177 R CA 0.037 56.155 56.100 0.029 0.000 0.980 177 R CB 0.068 30.389 30.300 0.035 0.000 0.986 177 R HN 0.313 nan 8.270 nan 0.000 0.448 178 R N 3.369 123.894 120.500 0.041 0.000 4.154 178 R HA 0.025 4.365 4.340 0.000 0.000 0.186 178 R C 0.006 176.338 176.300 0.054 0.000 1.750 178 R CA 0.031 56.153 56.100 0.036 0.000 1.431 178 R CB -0.369 29.935 30.300 0.008 0.000 1.383 178 R HN 0.515 nan 8.270 nan 0.000 0.788 179 H N 0.000 119.065 119.070 -0.008 0.000 2.539 179 H HA 0.000 4.556 4.556 0.000 0.000 0.296 179 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 179 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 179 H HN 0.000 nan 8.280 nan 0.000 0.496