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_D 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 0.000 174.897 174.900 -0.005 0.000 0.946 60 G CA 0.000 45.100 45.100 0.000 0.000 0.502 61 E N 0.872 121.071 120.200 -0.002 0.000 2.183 61 E HA 0.697 5.047 4.350 -0.000 0.000 0.271 61 E C -0.124 176.468 176.600 -0.013 0.000 0.919 61 E CA -0.650 55.747 56.400 -0.005 0.000 0.781 61 E CB 1.380 31.083 29.700 0.005 0.000 1.140 61 E HN 0.149 nan 8.360 nan 0.000 0.402 62 L N 3.044 124.250 121.223 -0.029 0.000 2.365 62 L HA 0.716 5.056 4.340 -0.000 0.000 0.267 62 L C -0.445 176.394 176.870 -0.052 0.000 1.033 62 L CA -1.115 53.693 54.840 -0.054 0.000 0.802 62 L CB 1.669 43.687 42.059 -0.069 0.000 1.267 62 L HN 0.367 nan 8.230 nan 0.000 0.457 63 V N 0.996 120.854 119.914 -0.094 0.000 2.932 63 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 63 V C -0.471 175.534 176.094 -0.147 0.000 1.147 63 V CA -0.692 61.549 62.300 -0.099 0.000 0.951 63 V CB 2.327 34.103 31.823 -0.077 0.000 1.031 63 V HN 0.714 nan 8.190 nan 0.000 0.426 64 R N 2.404 122.850 120.500 -0.090 0.000 2.623 64 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 64 R C 0.609 176.852 176.300 -0.095 0.000 1.043 64 R CA 0.880 56.938 56.100 -0.069 0.000 1.083 64 R CB 0.970 31.253 30.300 -0.028 0.000 0.974 64 R HN 1.027 nan 8.270 nan 0.000 0.436 65 T N -1.602 112.917 114.554 -0.059 0.000 2.960 65 T HA 0.053 4.403 4.350 -0.000 0.000 0.279 65 T C 0.992 175.727 174.700 0.059 0.000 1.171 65 T CA -0.467 61.607 62.100 -0.043 0.000 0.952 65 T CB 0.114 68.964 68.868 -0.029 0.000 2.127 65 T HN 0.465 nan 8.240 nan 0.000 0.573 66 D N 0.725 121.179 120.400 0.090 0.000 2.123 66 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 66 D C 0.798 177.161 176.300 0.105 0.000 0.992 66 D CA 1.104 55.180 54.000 0.126 0.000 0.833 66 D CB -0.279 40.572 40.800 0.085 0.000 0.954 66 D HN 0.460 nan 8.370 nan 0.000 0.455 67 S N -0.711 115.062 115.700 0.122 0.000 2.451 67 S HA 0.345 4.815 4.470 -0.000 0.000 0.301 67 S C -1.912 172.753 174.600 0.108 0.000 1.116 67 S CA -1.537 56.753 58.200 0.150 0.000 1.093 67 S CB 1.786 65.162 63.200 0.293 0.000 1.017 67 S HN -0.054 nan 8.310 nan 0.000 0.482 68 P HA -0.031 nan 4.420 nan 0.000 0.225 68 P C 0.097 177.354 177.300 -0.072 0.000 1.148 68 P CA 0.956 64.051 63.100 -0.009 0.000 0.779 68 P CB -0.060 31.632 31.700 -0.014 0.000 0.780 69 N N -1.274 117.347 118.700 -0.132 0.000 2.270 69 N HA 0.175 4.915 4.740 -0.000 0.000 0.198 69 N C -0.531 174.539 175.510 -0.733 0.000 1.117 69 N CA 0.238 53.050 53.050 -0.397 0.000 0.845 69 N CB -0.144 38.053 38.487 -0.482 0.000 0.980 69 N HN 0.150 nan 8.380 nan 0.000 0.486 70 F N 0.532 120.458 119.950 -0.040 0.000 2.574 70 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 70 F C -0.654 175.098 175.800 -0.079 0.000 1.130 70 F CA -1.098 56.873 58.000 -0.049 0.000 0.936 70 F CB 1.563 40.540 39.000 -0.037 0.000 1.219 70 F HN -0.305 nan 8.300 nan 0.000 0.445 71 L N 2.267 123.529 121.223 0.066 0.000 2.376 71 L HA 0.972 5.312 4.340 -0.000 0.000 0.258 71 L C -1.002 175.808 176.870 -0.100 0.000 1.013 71 L CA -0.884 53.925 54.840 -0.051 0.000 0.822 71 L CB 2.026 44.041 42.059 -0.072 0.000 1.388 71 L HN 0.718 nan 8.230 nan 0.000 0.413 72 C N -2.087 117.090 119.300 -0.206 0.000 3.171 72 C HA 0.715 5.175 4.460 -0.000 0.000 0.308 72 C C 0.451 175.304 174.990 -0.228 0.000 1.334 72 C CA -0.964 57.878 59.018 -0.292 0.000 1.473 72 C CB 1.164 28.683 27.740 -0.368 0.000 1.866 72 C HN 0.875 nan 8.230 nan 0.000 0.465 73 S N 0.419 115.947 115.700 -0.286 0.000 2.542 73 S HA 0.256 4.726 4.470 -0.000 0.000 0.287 73 S C 0.281 174.954 174.600 0.120 0.000 1.315 73 S CA -0.333 57.821 58.200 -0.077 0.000 1.037 73 S CB 0.069 63.233 63.200 -0.059 0.000 0.822 73 S HN 0.711 nan 8.310 nan 0.000 0.513 74 V N 2.910 122.894 119.914 0.117 0.000 2.834 74 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 74 V C 0.279 176.483 176.094 0.185 0.000 1.066 74 V CA -0.320 62.092 62.300 0.185 0.000 1.052 74 V CB 0.764 32.650 31.823 0.106 0.000 1.021 74 V HN 0.608 nan 8.190 nan 0.000 0.480 75 L N 3.821 125.151 121.223 0.178 0.000 2.301 75 L HA 0.571 4.911 4.340 -0.000 0.000 0.264 75 L C -2.212 174.648 176.870 -0.017 0.000 1.016 75 L CA -1.791 53.076 54.840 0.045 0.000 0.821 75 L CB 1.759 43.812 42.059 -0.010 0.000 1.346 75 L HN 0.464 nan 8.230 nan 0.000 0.429 76 P HA 0.095 nan 4.420 nan 0.000 0.272 76 P C 0.142 177.456 177.300 0.024 0.000 1.248 76 P CA -0.163 62.937 63.100 -0.000 0.000 0.799 76 P CB 0.485 32.211 31.700 0.044 0.000 0.997 77 T N -2.396 112.205 114.554 0.080 0.000 3.010 77 T HA -0.016 4.334 4.350 -0.000 0.000 0.252 77 T C 0.314 175.073 174.700 0.098 0.000 1.047 77 T CA 0.956 63.090 62.100 0.057 0.000 1.140 77 T CB -0.332 68.575 68.868 0.064 0.000 0.885 77 T HN 0.518 nan 8.240 nan 0.000 0.464 78 H N -0.679 118.413 119.070 0.035 0.000 2.934 78 H HA 0.374 4.930 4.556 -0.000 0.000 0.340 78 H C -1.857 173.561 175.328 0.151 0.000 1.008 78 H CA -0.962 55.099 56.048 0.022 0.000 1.317 78 H CB 1.363 31.118 29.762 -0.012 0.000 1.670 78 H HN 0.244 nan 8.280 nan 0.000 0.516 79 W N 6.268 127.524 121.300 -0.073 0.000 2.950 79 W HA 0.325 4.985 4.660 0.000 0.000 0.340 79 W C -1.067 175.369 176.519 -0.138 0.000 1.139 79 W CA -1.002 56.246 57.345 -0.162 0.000 1.188 79 W CB 2.119 31.503 29.460 -0.126 0.000 1.426 79 W HN 0.577 nan 8.180 nan 0.000 0.531 80 R N 3.776 123.838 120.500 -0.730 0.000 2.316 80 R HA 0.278 4.618 4.340 -0.000 0.000 0.314 80 R C 0.432 176.669 176.300 -0.105 0.000 1.069 80 R CA -0.153 55.700 56.100 -0.412 0.000 0.959 80 R CB 0.206 30.192 30.300 -0.524 0.000 0.987 80 R HN 0.535 nan 8.270 nan 0.000 0.446 81 C N 3.801 123.112 119.300 0.018 0.000 2.692 81 C HA 0.055 4.515 4.460 -0.000 0.000 0.409 81 C C 0.948 176.010 174.990 0.119 0.000 1.284 81 C CA -0.092 59.005 59.018 0.131 0.000 1.909 81 C CB -0.554 27.252 27.740 0.111 0.000 2.713 81 C HN 1.142 nan 8.230 nan 0.000 0.649 82 N N -0.316 118.488 118.700 0.174 0.000 2.693 82 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 82 N C -0.461 175.134 175.510 0.141 0.000 1.119 82 N CA 1.734 54.864 53.050 0.133 0.000 0.717 82 N CB -0.939 37.595 38.487 0.079 0.000 1.071 82 N HN 1.001 nan 8.380 nan 0.000 0.555 83 K N -0.328 120.208 120.400 0.228 0.000 2.259 83 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 83 K C -0.694 176.180 176.600 0.457 0.000 0.936 83 K CA -0.557 55.895 56.287 0.274 0.000 0.810 83 K CB 0.952 33.542 32.500 0.150 0.000 1.143 83 K HN 0.060 nan 8.250 nan 0.000 0.427 84 T N 4.465 119.223 114.554 0.340 0.000 2.867 84 T HA 0.088 4.438 4.350 -0.000 0.000 0.297 84 T C 0.569 175.443 174.700 0.290 0.000 0.989 84 T CA -0.141 62.116 62.100 0.261 0.000 1.159 84 T CB -0.010 68.965 68.868 0.177 0.000 0.928 84 T HN 0.395 nan 8.240 nan 0.000 0.538 85 L N 6.224 127.450 121.223 0.005 0.000 2.492 85 L HA 0.089 4.429 4.340 -0.000 0.000 0.280 85 L C -0.476 176.171 176.870 -0.371 0.000 1.240 85 L CA -1.374 53.178 54.840 -0.480 0.000 0.831 85 L CB 0.145 42.008 42.059 -0.328 0.000 1.100 85 L HN 0.507 nan 8.230 nan 0.000 0.505 86 P HA -0.046 nan 4.420 nan 0.000 0.229 86 P C -0.161 177.062 177.300 -0.130 0.000 1.160 86 P CA 1.029 63.959 63.100 -0.284 0.000 0.777 86 P CB 0.126 31.611 31.700 -0.359 0.000 0.814 87 I N -4.456 116.029 120.570 -0.141 0.000 3.322 87 I HA 0.769 4.939 4.170 -0.000 0.000 0.313 87 I C -1.093 175.033 176.117 0.016 0.000 1.129 87 I CA -2.023 59.255 61.300 -0.036 0.000 0.963 87 I CB 1.282 39.272 38.000 -0.018 0.000 1.273 87 I HN -0.270 nan 8.210 nan 0.000 0.473 88 A N 2.017 124.871 122.820 0.057 0.000 2.280 88 A HA 0.582 4.902 4.320 -0.000 0.000 0.320 88 A C -0.696 176.989 177.584 0.168 0.000 1.366 88 A CA -0.375 51.728 52.037 0.111 0.000 0.938 88 A CB -0.467 18.585 19.000 0.087 0.000 1.157 88 A HN 0.658 nan 8.150 nan 0.000 0.536 89 F N 3.839 123.830 119.950 0.068 0.000 2.578 89 F HA 0.336 4.863 4.527 -0.000 0.000 0.376 89 F C 0.816 176.739 175.800 0.205 0.000 1.085 89 F CA 1.006 59.057 58.000 0.085 0.000 1.260 89 F CB 0.623 39.624 39.000 0.002 0.000 1.095 89 F HN 0.618 nan 8.300 nan 0.000 0.573 90 K N 4.415 124.532 120.400 -0.470 0.000 2.512 90 K HA 0.763 5.083 4.320 -0.000 0.000 0.263 90 K C -2.167 174.203 176.600 -0.384 0.000 0.966 90 K CA -1.109 55.067 56.287 -0.184 0.000 0.851 90 K CB 2.098 34.566 32.500 -0.054 0.000 1.395 90 K HN 0.337 nan 8.250 nan 0.000 0.440 91 V N 1.488 121.382 119.914 -0.033 0.000 2.540 91 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 91 V C -0.777 175.348 176.094 0.051 0.000 1.035 91 V CA -0.863 61.436 62.300 -0.002 0.000 0.873 91 V CB 1.782 33.722 31.823 0.195 0.000 0.992 91 V HN 0.603 nan 8.190 nan 0.000 0.428 92 V N 3.325 123.262 119.914 0.039 0.000 2.495 92 V HA 0.819 4.939 4.120 -0.000 0.000 0.298 92 V C 0.240 176.363 176.094 0.047 0.000 1.031 92 V CA -0.573 61.744 62.300 0.028 0.000 0.871 92 V CB 1.809 33.616 31.823 -0.027 0.000 0.988 92 V HN 1.000 nan 8.190 nan 0.000 0.432 93 A N 4.406 127.229 122.820 0.006 0.000 2.288 93 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 93 A C 0.469 177.925 177.584 -0.214 0.000 1.217 93 A CA -0.472 51.468 52.037 -0.162 0.000 0.840 93 A CB 0.818 19.808 19.000 -0.017 0.000 1.179 93 A HN 0.887 nan 8.150 nan 0.000 0.504 94 L N 2.525 123.551 121.223 -0.329 0.000 2.418 94 L HA 0.128 4.468 4.340 -0.000 0.000 0.218 94 L C 1.547 178.299 176.870 -0.196 0.000 1.125 94 L CA 0.652 55.360 54.840 -0.220 0.000 0.835 94 L CB -0.161 41.772 42.059 -0.210 0.000 0.953 94 L HN 0.767 nan 8.230 nan 0.000 0.454 95 G N -0.731 107.914 108.800 -0.258 0.000 2.437 95 G HA2 0.205 4.165 3.960 -0.000 0.000 0.319 95 G HA3 0.205 4.165 3.960 -0.000 0.000 0.319 95 G C -1.234 173.607 174.900 -0.099 0.000 1.158 95 G CA -0.436 44.566 45.100 -0.163 0.000 0.899 95 G HN 0.017 nan 8.290 nan 0.000 0.502 96 D N -0.653 119.714 120.400 -0.054 0.000 2.487 96 D HA 0.209 4.849 4.640 -0.000 0.000 0.243 96 D C -0.124 176.176 176.300 -0.000 0.000 1.154 96 D CA 0.556 54.541 54.000 -0.025 0.000 0.876 96 D CB 0.635 41.426 40.800 -0.015 0.000 1.161 96 D HN 0.079 nan 8.370 nan 0.000 0.478 97 V N 6.746 126.668 119.914 0.013 0.000 2.462 97 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 97 V C -2.050 174.064 176.094 0.034 0.000 1.020 97 V CA -1.475 60.851 62.300 0.044 0.000 0.857 97 V CB 1.600 33.471 31.823 0.080 0.000 1.013 97 V HN 0.644 nan 8.190 nan 0.000 0.431 98 P HA 0.007 nan 4.420 nan 0.000 0.260 98 P C -0.293 177.021 177.300 0.023 0.000 1.172 98 P CA 0.074 63.188 63.100 0.023 0.000 0.760 98 P CB 0.606 32.321 31.700 0.025 0.000 0.773 99 D N 2.178 122.585 120.400 0.013 0.000 2.474 99 D HA 0.170 4.810 4.640 -0.000 0.000 0.232 99 D C 1.760 178.064 176.300 0.007 0.000 1.177 99 D CA 1.910 55.914 54.000 0.007 0.000 0.876 99 D CB -0.116 40.684 40.800 -0.000 0.000 1.208 99 D HN 0.686 nan 8.370 nan 0.000 0.464 100 G N 1.183 109.983 108.800 0.000 0.000 2.363 100 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.238 100 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.238 100 G C 0.648 175.554 174.900 0.009 0.000 1.062 100 G CA 0.441 45.540 45.100 -0.003 0.000 0.629 100 G HN 0.671 nan 8.290 nan 0.000 0.514 101 T N 2.907 117.479 114.554 0.030 0.000 2.891 101 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 101 T C 0.993 175.735 174.700 0.071 0.000 1.025 101 T CA 0.363 62.501 62.100 0.062 0.000 1.149 101 T CB 0.543 69.460 68.868 0.081 0.000 1.007 101 T HN 0.441 nan 8.240 nan 0.000 0.528 102 L N 3.325 124.610 121.223 0.105 0.000 2.417 102 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 102 L C -0.059 176.963 176.870 0.254 0.000 1.158 102 L CA -0.601 54.308 54.840 0.115 0.000 0.819 102 L CB 0.612 42.693 42.059 0.037 0.000 1.112 102 L HN 0.333 nan 8.230 nan 0.000 0.458 103 V N 0.592 120.628 119.914 0.203 0.000 2.668 103 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 103 V C -0.147 176.197 176.094 0.416 0.000 1.071 103 V CA -0.606 61.874 62.300 0.300 0.000 0.894 103 V CB 1.966 33.941 31.823 0.254 0.000 1.008 103 V HN 0.900 nan 8.190 nan 0.000 0.425 104 T N 1.431 116.245 114.554 0.434 0.000 2.887 104 T HA 0.828 5.178 4.350 -0.000 0.000 0.288 104 T C -0.828 173.992 174.700 0.199 0.000 1.021 104 T CA -0.764 61.556 62.100 0.366 0.000 1.000 104 T CB 1.962 71.002 68.868 0.287 0.000 1.034 104 T HN 0.316 nan 8.240 nan 0.000 0.467 105 V N 3.622 123.563 119.914 0.045 0.000 2.483 105 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 105 V C -0.111 175.887 176.094 -0.160 0.000 1.035 105 V CA -0.754 61.466 62.300 -0.133 0.000 0.896 105 V CB 1.491 33.072 31.823 -0.403 0.000 0.986 105 V HN 0.928 nan 8.190 nan 0.000 0.447 106 M N 3.842 123.346 119.600 -0.159 0.000 2.326 106 M HA 0.712 5.192 4.480 -0.000 0.000 0.306 106 M C -0.524 175.624 176.300 -0.253 0.000 1.054 106 M CA -0.506 54.670 55.300 -0.207 0.000 0.922 106 M CB 2.233 34.733 32.600 -0.166 0.000 1.632 106 M HN 0.682 nan 8.290 nan 0.000 0.436 107 A N 2.408 125.011 122.820 -0.361 0.000 2.273 107 A HA 0.897 5.217 4.320 -0.000 0.000 0.315 107 A C -0.166 177.028 177.584 -0.650 0.000 1.256 107 A CA -0.415 51.339 52.037 -0.472 0.000 0.851 107 A CB 0.822 19.500 19.000 -0.538 0.000 1.172 107 A HN 0.941 nan 8.150 nan 0.000 0.508 108 G N 1.000 109.543 108.800 -0.428 0.000 3.105 108 G HA2 0.739 4.699 3.960 -0.000 0.000 0.277 108 G HA3 0.739 4.699 3.960 -0.000 0.000 0.277 108 G C -1.041 173.885 174.900 0.043 0.000 1.375 108 G CA -0.341 44.599 45.100 -0.268 0.000 0.962 108 G HN 1.348 nan 8.290 nan 0.000 0.541 109 N N -1.132 117.656 118.700 0.147 0.000 4.454 109 N HA -0.037 4.703 4.740 -0.000 0.000 0.201 109 N C -0.519 175.092 175.510 0.169 0.000 1.131 109 N CA -0.165 53.012 53.050 0.212 0.000 0.964 109 N CB 0.847 39.548 38.487 0.357 0.000 1.579 109 N HN 0.277 nan 8.380 nan 0.000 0.573 110 D N 1.121 121.599 120.400 0.130 0.000 2.248 110 D HA -0.204 4.436 4.640 -0.000 0.000 0.189 110 D C 0.768 177.128 176.300 0.101 0.000 1.011 110 D CA 2.134 56.196 54.000 0.103 0.000 0.868 110 D CB 0.237 41.081 40.800 0.074 0.000 0.931 110 D HN 0.643 nan 8.370 nan 0.000 0.449 111 E N -0.569 119.690 120.200 0.098 0.000 2.489 111 E HA 0.127 4.477 4.350 -0.000 0.000 0.193 111 E C -0.097 176.575 176.600 0.119 0.000 1.057 111 E CA 0.057 56.510 56.400 0.088 0.000 0.866 111 E CB 0.204 29.939 29.700 0.059 0.000 0.916 111 E HN 0.088 nan 8.360 nan 0.000 0.500 112 N N -0.201 118.598 118.700 0.166 0.000 2.722 112 N HA -0.010 4.730 4.740 -0.000 0.000 0.242 112 N C -0.262 175.351 175.510 0.172 0.000 1.398 112 N CA -0.114 53.049 53.050 0.189 0.000 0.755 112 N CB 0.108 38.763 38.487 0.279 0.000 1.268 112 N HN 0.104 nan 8.380 nan 0.000 0.522 113 Y N 2.097 122.421 120.300 0.039 0.000 1.967 113 Y HA -0.284 4.266 4.550 -0.000 0.000 0.255 113 Y C 0.767 176.643 175.900 -0.040 0.000 1.197 113 Y CA 1.717 59.820 58.100 0.005 0.000 1.088 113 Y CB 0.157 38.618 38.460 0.002 0.000 0.917 113 Y HN 0.266 nan 8.280 nan 0.000 0.497 114 S N 0.485 115.926 115.700 -0.432 0.000 2.542 114 S HA 0.641 5.111 4.470 -0.000 0.000 0.245 114 S C -0.754 173.666 174.600 -0.300 0.000 1.325 114 S CA -0.466 57.393 58.200 -0.569 0.000 1.176 114 S CB 0.073 62.853 63.200 -0.698 0.000 1.045 114 S HN 0.651 nan 8.310 nan 0.000 0.481 115 A N 3.492 126.094 122.820 -0.364 0.000 2.511 115 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 115 A C 0.468 177.924 177.584 -0.214 0.000 1.069 115 A CA -0.181 51.690 52.037 -0.276 0.000 0.763 115 A CB 0.096 18.705 19.000 -0.652 0.000 1.001 115 A HN 0.838 nan 8.150 nan 0.000 0.498 116 E N 2.117 122.263 120.200 -0.089 0.000 2.376 116 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 116 E C -0.642 175.892 176.600 -0.109 0.000 1.009 116 E CA 0.068 56.417 56.400 -0.085 0.000 0.902 116 E CB 0.294 29.977 29.700 -0.028 0.000 0.972 116 E HN 0.588 nan 8.360 nan 0.000 0.439 117 L N 3.663 124.785 121.223 -0.169 0.000 2.242 117 L HA 0.674 5.014 4.340 -0.000 0.000 0.261 117 L C 0.081 176.852 176.870 -0.166 0.000 1.052 117 L CA -1.184 53.506 54.840 -0.250 0.000 0.972 117 L CB 1.483 43.309 42.059 -0.388 0.000 1.562 117 L HN 0.463 nan 8.230 nan 0.000 0.509 118 R N 0.418 120.805 120.500 -0.189 0.000 2.584 118 R HA 0.290 4.630 4.340 -0.000 0.000 0.276 118 R C -1.170 175.079 176.300 -0.084 0.000 1.046 118 R CA -0.855 55.186 56.100 -0.099 0.000 0.906 118 R CB 1.605 31.873 30.300 -0.053 0.000 1.215 118 R HN 0.666 nan 8.270 nan 0.000 0.449 119 N N 0.542 119.226 118.700 -0.027 0.000 2.725 119 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 119 N C -0.360 175.209 175.510 0.098 0.000 1.031 119 N CA 1.160 54.230 53.050 0.034 0.000 0.720 119 N CB -0.847 37.671 38.487 0.051 0.000 0.930 119 N HN 0.750 nan 8.380 nan 0.000 0.543 120 A N -0.765 122.085 122.820 0.050 0.000 2.640 120 A HA 0.372 4.692 4.320 -0.000 0.000 0.282 120 A C 0.446 178.234 177.584 0.340 0.000 1.357 120 A CA 0.252 52.342 52.037 0.088 0.000 0.946 120 A CB 0.437 19.361 19.000 -0.126 0.000 1.065 120 A HN 0.195 nan 8.150 nan 0.000 0.541 121 T N 0.063 114.819 114.554 0.337 0.000 2.952 121 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 121 T C -0.490 174.142 174.700 -0.113 0.000 1.064 121 T CA 0.219 62.436 62.100 0.194 0.000 1.008 121 T CB 1.698 70.598 68.868 0.054 0.000 1.078 121 T HN 0.801 nan 8.240 nan 0.000 0.459 122 A N 1.745 124.332 122.820 -0.388 0.000 2.583 122 A HA 0.986 5.306 4.320 -0.000 0.000 0.289 122 A C -1.412 175.989 177.584 -0.306 0.000 1.151 122 A CA -0.834 50.881 52.037 -0.537 0.000 0.695 122 A CB 1.151 19.443 19.000 -1.179 0.000 1.290 122 A HN 1.118 nan 8.150 nan 0.000 0.419 123 A N 0.151 122.835 122.820 -0.226 0.000 2.317 123 A HA 0.669 4.989 4.320 -0.000 0.000 0.327 123 A C -0.249 177.278 177.584 -0.095 0.000 1.178 123 A CA -0.529 51.439 52.037 -0.115 0.000 0.817 123 A CB 0.540 19.493 19.000 -0.077 0.000 1.189 123 A HN 1.243 nan 8.150 nan 0.000 0.489 124 M N 2.513 122.091 119.600 -0.036 0.000 2.227 124 M HA 0.223 4.703 4.480 -0.000 0.000 0.349 124 M C 0.044 176.336 176.300 -0.013 0.000 1.443 124 M CA 0.705 56.000 55.300 -0.008 0.000 1.110 124 M CB -0.278 32.344 32.600 0.036 0.000 1.773 124 M HN 0.566 nan 8.290 nan 0.000 0.463 125 K N 5.230 125.619 120.400 -0.019 0.000 2.616 125 K HA 0.332 4.652 4.320 -0.000 0.000 0.241 125 K C -0.898 175.695 176.600 -0.012 0.000 0.961 125 K CA -0.160 56.117 56.287 -0.017 0.000 0.942 125 K CB 0.224 32.708 32.500 -0.026 0.000 1.153 125 K HN 0.916 nan 8.250 nan 0.000 0.452 126 N N 4.520 123.216 118.700 -0.007 0.000 2.771 126 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 126 N C -0.766 174.739 175.510 -0.008 0.000 1.069 126 N CA 0.520 53.565 53.050 -0.008 0.000 0.688 126 N CB -0.387 38.094 38.487 -0.011 0.000 0.928 126 N HN 0.780 nan 8.380 nan 0.000 0.551 127 Q N -3.952 115.847 119.800 -0.002 0.000 2.406 127 Q HA -0.205 4.134 4.340 -0.000 0.000 0.236 127 Q C -0.795 175.210 176.000 0.009 0.000 0.799 127 Q CA 1.384 57.187 55.803 0.001 0.000 1.286 127 Q CB -1.483 27.244 28.738 -0.019 0.000 1.615 127 Q HN 0.470 nan 8.270 nan 0.000 0.621 128 V N -0.100 119.818 119.914 0.005 0.000 2.623 128 V HA 0.742 4.862 4.120 -0.000 0.000 0.304 128 V C -0.196 175.895 176.094 -0.005 0.000 1.054 128 V CA -0.402 61.901 62.300 0.006 0.000 0.882 128 V CB 2.031 33.850 31.823 -0.008 0.000 1.002 128 V HN 0.228 nan 8.190 nan 0.000 0.424 129 A N 4.725 127.551 122.820 0.010 0.000 2.260 129 A HA 0.747 5.067 4.320 -0.000 0.000 0.312 129 A C 0.014 177.561 177.584 -0.062 0.000 1.321 129 A CA -0.489 51.506 52.037 -0.070 0.000 0.928 129 A CB 0.106 19.076 19.000 -0.050 0.000 1.158 129 A HN 0.787 nan 8.150 nan 0.000 0.542 130 R N 2.096 122.531 120.500 -0.107 0.000 2.287 130 R HA 0.372 4.712 4.340 -0.000 0.000 0.327 130 R C -1.252 175.025 176.300 -0.039 0.000 1.109 130 R CA -0.005 56.087 56.100 -0.013 0.000 1.013 130 R CB -0.172 30.122 30.300 -0.009 0.000 1.126 130 R HN 0.645 nan 8.270 nan 0.000 0.503 131 F N 1.401 121.409 119.950 0.097 0.000 2.495 131 F HA 0.090 4.617 4.527 -0.000 0.000 0.365 131 F C 1.281 177.134 175.800 0.088 0.000 1.090 131 F CA 0.136 58.210 58.000 0.122 0.000 1.235 131 F CB 0.512 39.654 39.000 0.238 0.000 1.119 131 F HN 0.330 nan 8.300 nan 0.000 0.562 132 N N 2.960 121.765 118.700 0.174 0.000 2.422 132 N HA 0.046 4.786 4.740 -0.000 0.000 0.266 132 N C -0.325 175.258 175.510 0.121 0.000 1.007 132 N CA -0.042 53.078 53.050 0.117 0.000 0.941 132 N CB 0.663 39.183 38.487 0.054 0.000 1.115 132 N HN 0.659 nan 8.380 nan 0.000 0.492 133 D N 1.712 122.177 120.400 0.108 0.000 2.701 133 D HA -0.231 4.409 4.640 -0.000 0.000 0.235 133 D C -0.284 176.056 176.300 0.067 0.000 1.155 133 D CA 0.383 54.434 54.000 0.085 0.000 0.649 133 D CB -0.913 39.926 40.800 0.066 0.000 1.050 133 D HN 0.489 nan 8.370 nan 0.000 0.425 134 L N 0.412 121.680 121.223 0.074 0.000 2.525 134 L HA 0.256 4.596 4.340 -0.000 0.000 0.278 134 L C 0.352 177.170 176.870 -0.086 0.000 1.218 134 L CA 0.836 55.647 54.840 -0.048 0.000 0.878 134 L CB 0.396 42.354 42.059 -0.169 0.000 1.127 134 L HN 0.169 nan 8.230 nan 0.000 0.492 135 R N 3.922 124.320 120.500 -0.169 0.000 2.808 135 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 135 R C -1.557 174.589 176.300 -0.257 0.000 0.995 135 R CA -0.747 55.318 56.100 -0.058 0.000 0.917 135 R CB 1.589 31.917 30.300 0.047 0.000 1.217 135 R HN 0.444 nan 8.270 nan 0.000 0.471 136 F N 0.716 120.699 119.950 0.056 0.000 2.426 136 F HA 0.264 4.791 4.527 -0.000 0.000 0.348 136 F C 1.073 176.934 175.800 0.101 0.000 1.124 136 F CA -0.567 57.481 58.000 0.081 0.000 1.008 136 F CB 1.650 40.747 39.000 0.161 0.000 1.139 136 F HN 0.206 nan 8.300 nan 0.000 0.452 137 V N 1.958 121.978 119.914 0.177 0.000 2.581 137 V HA 0.176 4.296 4.120 -0.000 0.000 0.240 137 V C 1.434 177.630 176.094 0.170 0.000 1.054 137 V CA 0.735 63.116 62.300 0.135 0.000 1.076 137 V CB -0.558 31.300 31.823 0.058 0.000 0.748 137 V HN 0.803 nan 8.190 nan 0.000 0.474 138 G N 0.675 109.598 108.800 0.205 0.000 2.467 138 G HA2 0.433 4.393 3.960 -0.000 0.000 0.257 138 G HA3 0.433 4.393 3.960 -0.000 0.000 0.257 138 G C -0.422 174.704 174.900 0.377 0.000 1.227 138 G CA -0.308 44.942 45.100 0.250 0.000 0.835 138 G HN 0.263 nan 8.290 nan 0.000 0.556 139 R N 0.135 120.773 120.500 0.231 0.000 2.457 139 R HA 0.372 4.712 4.340 -0.000 0.000 0.284 139 R C 1.506 177.770 176.300 -0.060 0.000 1.024 139 R CA -0.033 56.102 56.100 0.059 0.000 1.025 139 R CB 1.420 31.727 30.300 0.012 0.000 1.063 139 R HN 0.560 nan 8.270 nan 0.000 0.493 140 S N 0.099 115.440 115.700 -0.599 0.000 2.501 140 S HA 0.253 4.723 4.470 -0.000 0.000 0.220 140 S C 0.722 175.144 174.600 -0.296 0.000 0.997 140 S CA 0.201 57.889 58.200 -0.853 0.000 0.919 140 S CB -0.102 62.205 63.200 -1.489 0.000 0.778 140 S HN 0.983 nan 8.310 nan 0.000 0.523 141 G N 1.331 110.004 108.800 -0.213 0.000 2.674 141 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 141 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 141 G C -0.673 174.146 174.900 -0.136 0.000 1.195 141 G CA -0.777 44.251 45.100 -0.120 0.000 0.776 141 G HN 0.508 nan 8.290 nan 0.000 0.654 142 R N 0.838 121.278 120.500 -0.100 0.000 2.485 142 R HA 0.305 4.645 4.340 -0.000 0.000 0.304 142 R C 1.756 177.989 176.300 -0.112 0.000 0.934 142 R CA 1.994 58.030 56.100 -0.106 0.000 1.102 142 R CB -0.451 29.806 30.300 -0.072 0.000 0.906 142 R HN 2.515 nan 8.270 nan 0.000 0.407 143 G N 3.292 112.005 108.800 -0.145 0.000 2.175 143 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.265 143 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.265 143 G C -0.180 174.649 174.900 -0.117 0.000 0.979 143 G CA 0.592 45.616 45.100 -0.127 0.000 0.663 143 G HN 0.532 nan 8.290 nan 0.000 0.533 144 K N 0.220 120.537 120.400 -0.138 0.000 2.208 144 K HA 0.724 5.044 4.320 -0.000 0.000 0.247 144 K C -0.156 176.329 176.600 -0.191 0.000 0.953 144 K CA -0.450 55.763 56.287 -0.123 0.000 0.837 144 K CB 1.949 34.394 32.500 -0.091 0.000 1.131 144 K HN 0.121 nan 8.250 nan 0.000 0.431 145 S N 0.642 116.257 115.700 -0.142 0.000 2.739 145 S HA 0.566 5.036 4.470 -0.000 0.000 0.306 145 S C -0.539 174.014 174.600 -0.079 0.000 1.115 145 S CA -0.678 57.415 58.200 -0.180 0.000 0.985 145 S CB 0.785 63.922 63.200 -0.105 0.000 1.133 145 S HN 0.368 nan 8.310 nan 0.000 0.541 146 F N 1.265 121.155 119.950 -0.099 0.000 2.408 146 F HA 0.307 4.834 4.527 -0.000 0.000 0.344 146 F C 0.704 176.450 175.800 -0.091 0.000 1.112 146 F CA -0.602 57.353 58.000 -0.074 0.000 1.096 146 F CB 1.391 40.353 39.000 -0.062 0.000 1.129 146 F HN 0.306 nan 8.300 nan 0.000 0.486 147 T N 5.719 120.369 114.554 0.159 0.000 2.744 147 T HA 0.480 4.830 4.350 -0.000 0.000 0.291 147 T C -0.475 174.212 174.700 -0.022 0.000 0.957 147 T CA -0.550 61.573 62.100 0.037 0.000 1.002 147 T CB 0.454 69.342 68.868 0.034 0.000 0.919 147 T HN 0.313 nan 8.240 nan 0.000 0.468 148 L N 2.399 123.602 121.223 -0.034 0.000 2.317 148 L HA 0.749 5.089 4.340 -0.000 0.000 0.281 148 L C 0.673 177.529 176.870 -0.025 0.000 1.024 148 L CA -1.054 53.759 54.840 -0.046 0.000 0.810 148 L CB 0.995 43.032 42.059 -0.036 0.000 1.240 148 L HN 0.523 nan 8.230 nan 0.000 0.427 149 T N 0.113 114.625 114.554 -0.069 0.000 2.799 149 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 149 T C -0.274 174.390 174.700 -0.060 0.000 0.973 149 T CA -0.411 61.647 62.100 -0.070 0.000 1.035 149 T CB 0.903 69.721 68.868 -0.084 0.000 0.932 149 T HN 0.337 nan 8.240 nan 0.000 0.469 150 I N 3.398 123.928 120.570 -0.067 0.000 2.354 150 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 150 I C 0.438 176.445 176.117 -0.182 0.000 0.989 150 I CA -0.179 61.081 61.300 -0.066 0.000 1.188 150 I CB 1.942 39.922 38.000 -0.033 0.000 1.342 150 I HN 0.771 nan 8.210 nan 0.000 0.457 151 T N 5.504 119.959 114.554 -0.164 0.000 2.792 151 T HA 0.516 4.866 4.350 -0.000 0.000 0.280 151 T C -0.382 174.083 174.700 -0.392 0.000 0.990 151 T CA -0.527 61.348 62.100 -0.374 0.000 0.960 151 T CB 1.432 70.011 68.868 -0.481 0.000 0.939 151 T HN 0.146 nan 8.240 nan 0.000 0.439 152 V N 4.306 123.943 119.914 -0.462 0.000 2.333 152 V HA 0.297 4.417 4.120 -0.000 0.000 0.274 152 V C -0.278 175.627 176.094 -0.314 0.000 1.028 152 V CA -0.655 61.494 62.300 -0.252 0.000 0.851 152 V CB 0.237 31.934 31.823 -0.209 0.000 1.000 152 V HN 0.887 nan 8.190 nan 0.000 0.456 153 F N 3.959 123.905 119.950 -0.005 0.000 2.668 153 F HA 0.130 4.657 4.527 -0.000 0.000 0.365 153 F C 1.623 177.430 175.800 0.011 0.000 1.165 153 F CA -0.228 57.772 58.000 0.000 0.000 1.344 153 F CB -0.480 38.520 39.000 -0.000 0.000 1.658 153 F HN 0.579 nan 8.300 nan 0.000 0.620 154 T N -2.815 111.781 114.554 0.070 0.000 2.814 154 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 154 T C 0.048 174.787 174.700 0.065 0.000 0.998 154 T CA -0.968 61.176 62.100 0.074 0.000 0.935 154 T CB 1.201 70.105 68.868 0.060 0.000 1.167 154 T HN 0.184 nan 8.240 nan 0.000 0.545 155 N N 2.335 121.068 118.700 0.055 0.000 2.518 155 N HA 0.345 5.085 4.740 -0.000 0.000 0.254 155 N C -2.334 173.195 175.510 0.032 0.000 0.979 155 N CA -1.278 51.800 53.050 0.047 0.000 0.930 155 N CB 0.989 39.505 38.487 0.048 0.000 1.152 155 N HN 0.635 nan 8.380 nan 0.000 0.505 156 P HA 0.467 nan 4.420 nan 0.000 0.276 156 P C -2.852 174.441 177.300 -0.011 0.000 1.252 156 P CA -1.052 62.057 63.100 0.015 0.000 0.802 156 P CB 0.071 31.776 31.700 0.009 0.000 1.035 157 P HA 0.191 nan 4.420 nan 0.000 0.270 157 P C -0.741 176.453 177.300 -0.177 0.000 1.223 157 P CA 0.118 63.109 63.100 -0.181 0.000 0.785 157 P CB 0.367 31.879 31.700 -0.313 0.000 0.923 158 Q N 0.153 119.801 119.800 -0.254 0.000 2.321 158 Q HA 0.520 4.860 4.340 -0.000 0.000 0.270 158 Q C -1.228 174.555 176.000 -0.362 0.000 1.032 158 Q CA -0.869 54.801 55.803 -0.222 0.000 0.784 158 Q CB 2.067 30.734 28.738 -0.119 0.000 1.264 158 Q HN 0.124 nan 8.270 nan 0.000 0.448 159 V N 1.073 120.825 119.914 -0.271 0.000 2.630 159 V HA 0.905 5.025 4.120 -0.000 0.000 0.305 159 V C -0.520 175.424 176.094 -0.251 0.000 1.046 159 V CA -0.685 61.454 62.300 -0.269 0.000 0.934 159 V CB 1.660 33.383 31.823 -0.166 0.000 1.003 159 V HN 0.838 nan 8.190 nan 0.000 0.451 160 A N 2.242 124.913 122.820 -0.248 0.000 2.422 160 A HA 0.798 5.118 4.320 -0.000 0.000 0.302 160 A C -0.435 177.097 177.584 -0.085 0.000 1.041 160 A CA -0.500 51.446 52.037 -0.151 0.000 0.708 160 A CB 1.858 20.728 19.000 -0.218 0.000 1.257 160 A HN 0.683 nan 8.150 nan 0.000 0.414 161 T N 1.937 116.461 114.554 -0.051 0.000 2.786 161 T HA 0.364 4.714 4.350 -0.000 0.000 0.283 161 T C -0.954 173.720 174.700 -0.044 0.000 0.992 161 T CA 0.093 62.129 62.100 -0.107 0.000 0.954 161 T CB 0.374 69.093 68.868 -0.249 0.000 0.934 161 T HN 0.480 nan 8.240 nan 0.000 0.440 162 Y N 4.404 124.628 120.300 -0.127 0.000 2.804 162 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 162 Y C 0.359 176.239 175.900 -0.034 0.000 1.092 162 Y CA -1.106 56.984 58.100 -0.016 0.000 1.315 162 Y CB -0.056 38.437 38.460 0.055 0.000 1.188 162 Y HN 0.749 nan 8.280 nan 0.000 0.512 163 H N 3.832 123.074 119.070 0.287 0.000 2.790 163 H HA 0.150 4.706 4.556 -0.000 0.000 0.358 163 H C 0.226 175.608 175.328 0.090 0.000 1.103 163 H CA 0.259 56.395 56.048 0.147 0.000 1.426 163 H CB 0.447 30.278 29.762 0.115 0.000 1.424 163 H HN 0.602 nan 8.280 nan 0.000 0.599 164 R N 1.166 121.767 120.500 0.168 0.000 3.184 164 R HA -0.290 4.050 4.340 -0.000 0.000 0.242 164 R C 0.809 177.084 176.300 -0.043 0.000 0.907 164 R CA 0.212 56.348 56.100 0.061 0.000 0.618 164 R CB -1.327 29.020 30.300 0.079 0.000 1.016 164 R HN 0.771 nan 8.270 nan 0.000 0.469 165 A N 0.618 123.318 122.820 -0.201 0.000 1.840 165 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 165 A C 1.131 178.511 177.584 -0.341 0.000 1.198 165 A CA 1.325 53.037 52.037 -0.541 0.000 0.608 165 A CB 0.337 18.719 19.000 -1.031 0.000 0.839 165 A HN 0.483 nan 8.150 nan 0.000 0.443 166 I N -1.474 118.934 120.570 -0.270 0.000 2.775 166 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 166 I C -1.324 174.624 176.117 -0.283 0.000 1.287 166 I CA -0.811 60.325 61.300 -0.272 0.000 1.029 166 I CB 1.967 39.705 38.000 -0.437 0.000 1.282 166 I HN 0.154 nan 8.210 nan 0.000 0.426 167 K N 8.254 128.514 120.400 -0.233 0.000 2.240 167 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 167 K C -1.443 175.032 176.600 -0.208 0.000 1.018 167 K CA -0.599 55.512 56.287 -0.293 0.000 0.874 167 K CB 0.938 33.291 32.500 -0.245 0.000 1.098 167 K HN 0.485 nan 8.250 nan 0.000 0.458 168 I N 4.416 124.779 120.570 -0.346 0.000 2.378 168 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 168 I C 0.397 176.464 176.117 -0.082 0.000 0.992 168 I CA -0.455 60.763 61.300 -0.138 0.000 1.154 168 I CB 1.119 39.075 38.000 -0.074 0.000 1.315 168 I HN 0.798 nan 8.210 nan 0.000 0.448 169 T N 1.602 116.181 114.554 0.041 0.000 2.916 169 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 169 T C 0.685 175.396 174.700 0.018 0.000 1.064 169 T CA -0.602 61.523 62.100 0.040 0.000 1.011 169 T CB 2.305 71.260 68.868 0.146 0.000 1.152 169 T HN 0.215 nan 8.240 nan 0.000 0.510 170 V N 0.470 120.388 119.914 0.006 0.000 2.759 170 V HA -0.016 4.104 4.120 -0.000 0.000 0.256 170 V C 1.116 177.185 176.094 -0.040 0.000 1.080 170 V CA 2.122 64.416 62.300 -0.009 0.000 1.101 170 V CB -0.706 31.115 31.823 -0.004 0.000 0.698 170 V HN 0.901 nan 8.190 nan 0.000 0.477 171 D N -0.867 119.506 120.400 -0.046 0.000 2.463 171 D HA 0.318 4.958 4.640 -0.000 0.000 0.237 171 D C 1.119 177.298 176.300 -0.202 0.000 1.013 171 D CA 1.181 55.124 54.000 -0.094 0.000 0.910 171 D CB 0.513 41.278 40.800 -0.057 0.000 1.080 171 D HN 0.567 nan 8.370 nan 0.000 0.498 172 G N 1.222 109.893 108.800 -0.215 0.000 2.877 172 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.279 172 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.279 172 G C -2.465 172.022 174.900 -0.689 0.000 1.431 172 G CA -0.930 43.786 45.100 -0.639 0.000 0.883 172 G HN 0.026 nan 8.290 nan 0.000 0.547 173 P HA 0.180 nan 4.420 nan 0.000 0.263 173 P C 0.338 177.489 177.300 -0.249 0.000 1.168 173 P CA 0.750 63.609 63.100 -0.401 0.000 0.759 173 P CB 0.292 31.807 31.700 -0.308 0.000 0.782 174 R N 1.286 121.710 120.500 -0.126 0.000 2.739 174 R HA 0.280 4.620 4.340 -0.000 0.000 0.271 174 R C -0.627 175.640 176.300 -0.055 0.000 1.010 174 R CA -1.091 54.953 56.100 -0.094 0.000 0.897 174 R CB 1.504 31.760 30.300 -0.074 0.000 1.236 174 R HN 0.318 nan 8.270 nan 0.000 0.466 175 E N 3.907 124.077 120.200 -0.049 0.000 2.417 175 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 175 E C -1.954 174.632 176.600 -0.023 0.000 1.000 175 E CA -1.171 55.210 56.400 -0.032 0.000 0.919 175 E CB 0.417 30.100 29.700 -0.029 0.000 0.955 175 E HN 0.145 nan 8.360 nan 0.000 0.455 176 P HA -0.016 nan 4.420 nan 0.000 0.262 176 P C -0.322 176.971 177.300 -0.012 0.000 1.182 176 P CA -0.103 62.990 63.100 -0.011 0.000 0.761 176 P CB 0.651 32.347 31.700 -0.006 0.000 0.795 177 R N 0.000 120.493 120.500 -0.011 0.000 2.786 177 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 177 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 177 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 177 R HN 0.000 nan 8.270 nan 0.000 0.535