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 2okh_1_A DATA FIRST_RESID 94 DATA SEQUENCE KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFXXX XXXXQIMPGV DATA SEQUENCE LQIEALAQLA GILCLXXXXX XXXXLFLFAG VDGVRWKKPV LPGDTLTMQA DATA SEQUENCE NLISFKSSLG IAKLSGVGYV NGKVVINISE MTFALS 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 94 K HA 0.000 nan 4.320 nan 0.000 0.191 94 K C 0.000 176.603 176.600 0.005 0.000 0.988 94 K CA 0.000 56.289 56.287 0.003 0.000 0.838 94 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 95 I N 3.004 123.577 120.570 0.006 0.000 2.647 95 I HA 0.491 4.652 4.170 -0.014 0.000 0.295 95 I C -0.386 175.735 176.117 0.007 0.000 1.078 95 I CA -1.009 60.296 61.300 0.008 0.000 1.048 95 I CB 2.123 40.130 38.000 0.012 0.000 1.239 95 I HN 0.605 nan 8.210 nan 0.000 0.421 96 L N 4.154 125.381 121.223 0.007 0.000 2.816 96 L HA 0.579 4.911 4.340 -0.014 0.000 0.245 96 L C -1.965 174.915 176.870 0.017 0.000 1.687 96 L CA -1.268 53.578 54.840 0.011 0.000 1.762 96 L CB 0.670 42.731 42.059 0.005 0.000 2.007 96 L HN 0.393 nan 8.230 nan 0.000 0.558 97 P HA 0.208 nan 4.420 nan 0.000 0.282 97 P C -1.323 175.999 177.300 0.036 0.000 1.294 97 P CA 0.866 63.989 63.100 0.038 0.000 0.852 97 P CB -0.049 31.687 31.700 0.060 0.000 1.287 98 H N -3.321 115.783 119.070 0.057 0.000 6.267 98 H HA 0.032 4.580 4.556 -0.014 0.000 0.885 98 H C 0.595 175.966 175.328 0.071 0.000 1.981 98 H CA 0.042 56.136 56.048 0.076 0.000 1.404 98 H CB -1.729 28.072 29.762 0.064 0.000 4.689 98 H HN 0.498 nan 8.280 nan 0.000 0.689 99 R N 0.607 121.173 120.500 0.110 0.000 2.127 99 R HA 0.027 4.358 4.340 -0.014 0.000 0.217 99 R C 0.832 177.176 176.300 0.073 0.000 1.074 99 R CA 0.923 57.073 56.100 0.084 0.000 0.991 99 R CB 0.280 30.649 30.300 0.114 0.000 0.895 99 R HN 0.633 nan 8.270 nan 0.000 0.450 100 Y N 3.971 124.261 120.300 -0.016 0.000 2.442 100 Y HA 0.033 4.575 4.550 -0.014 0.000 0.330 100 Y C -1.379 174.428 175.900 -0.155 0.000 1.129 100 Y CA -2.641 55.417 58.100 -0.070 0.000 1.365 100 Y CB 0.909 39.368 38.460 -0.003 0.000 1.233 100 Y HN -0.066 nan 8.280 nan 0.000 0.529 101 P HA -0.162 nan 4.420 nan 0.000 0.218 101 P C -0.566 176.278 177.300 -0.759 0.000 1.149 101 P CA 1.320 63.905 63.100 -0.858 0.000 0.817 101 P CB 0.096 31.052 31.700 -1.241 0.000 0.785 102 F N 0.228 119.912 119.950 -0.443 0.000 2.415 102 F HA 0.370 4.889 4.527 -0.013 0.000 0.348 102 F C 0.674 176.529 175.800 0.091 0.000 1.119 102 F CA -1.797 56.124 58.000 -0.132 0.000 1.069 102 F CB 0.312 39.262 39.000 -0.083 0.000 1.124 102 F HN -0.263 nan 8.300 nan 0.000 0.472 103 L N 4.754 126.116 121.223 0.231 0.000 2.360 103 L HA 0.282 4.613 4.340 -0.014 0.000 0.276 103 L C -0.155 176.839 176.870 0.206 0.000 1.121 103 L CA 0.273 55.223 54.840 0.184 0.000 0.845 103 L CB 0.284 42.406 42.059 0.106 0.000 1.143 103 L HN 0.641 nan 8.230 nan 0.000 0.452 104 L N 6.470 127.813 121.223 0.200 0.000 3.036 104 L HA 0.327 4.659 4.340 -0.014 0.000 0.237 104 L C -0.802 176.132 176.870 0.106 0.000 1.319 104 L CA -0.293 54.652 54.840 0.175 0.000 1.112 104 L CB -0.010 42.161 42.059 0.187 0.000 1.480 104 L HN 0.353 nan 8.230 nan 0.000 0.506 105 V N -1.259 118.705 119.914 0.084 0.000 2.498 105 V HA 0.172 4.284 4.120 -0.014 0.000 0.283 105 V C -0.042 176.082 176.094 0.050 0.000 1.015 105 V CA -0.535 61.799 62.300 0.057 0.000 0.867 105 V CB 1.600 33.446 31.823 0.037 0.000 1.025 105 V HN 0.145 nan 8.190 nan 0.000 0.441 106 D N 2.350 122.779 120.400 0.048 0.000 2.269 106 D HA 0.024 4.655 4.640 -0.014 0.000 0.208 106 D C 0.725 177.044 176.300 0.031 0.000 0.963 106 D CA 1.074 55.096 54.000 0.037 0.000 0.864 106 D CB 0.504 41.324 40.800 0.034 0.000 0.936 106 D HN 0.566 nan 8.370 nan 0.000 0.505 107 K N -0.227 120.193 120.400 0.033 0.000 2.580 107 K HA 0.239 4.550 4.320 -0.014 0.000 0.258 107 K C -1.902 174.716 176.600 0.031 0.000 0.936 107 K CA -0.383 55.921 56.287 0.029 0.000 0.852 107 K CB 1.890 34.407 32.500 0.029 0.000 1.329 107 K HN -0.326 nan 8.250 nan 0.000 0.430 108 V N 6.601 126.529 119.914 0.023 0.000 2.339 108 V HA 0.127 4.239 4.120 -0.014 0.000 0.261 108 V C 1.053 177.170 176.094 0.038 0.000 1.058 108 V CA -0.330 61.983 62.300 0.022 0.000 0.897 108 V CB 0.374 32.194 31.823 -0.005 0.000 1.052 108 V HN 0.717 nan 8.190 nan 0.000 0.480 109 I N 3.024 123.634 120.570 0.066 0.000 3.030 109 I HA 0.262 4.424 4.170 -0.014 0.000 0.270 109 I C 0.255 176.472 176.117 0.168 0.000 1.211 109 I CA 0.629 61.983 61.300 0.090 0.000 1.479 109 I CB -0.291 37.755 38.000 0.077 0.000 1.105 109 I HN 0.465 nan 8.210 nan 0.000 0.447 110 Y N 0.996 121.296 120.300 -0.001 0.000 2.480 110 Y HA 0.680 5.222 4.550 -0.014 0.000 0.329 110 Y C -1.529 174.367 175.900 -0.005 0.000 1.127 110 Y CA -1.582 56.516 58.100 -0.003 0.000 1.037 110 Y CB 1.396 39.855 38.460 -0.003 0.000 1.320 110 Y HN 0.055 nan 8.280 nan 0.000 0.446 111 M N 5.727 124.875 119.600 -0.755 0.000 2.365 111 M HA 0.370 4.841 4.480 -0.014 0.000 0.287 111 M C -2.222 173.667 176.300 -0.685 0.000 1.154 111 M CA -0.453 54.499 55.300 -0.580 0.000 0.941 111 M CB 2.419 34.861 32.600 -0.264 0.000 1.704 111 M HN 0.884 nan 8.290 nan 0.000 0.479 112 Q N 5.535 125.054 119.800 -0.469 0.000 2.320 112 Q HA 0.524 4.856 4.340 -0.014 0.000 0.268 112 Q C -2.517 173.393 176.000 -0.150 0.000 1.023 112 Q CA -1.601 54.031 55.803 -0.284 0.000 0.744 112 Q CB 2.128 30.759 28.738 -0.178 0.000 1.246 112 Q HN 0.316 nan 8.270 nan 0.000 0.462 113 P HA -0.111 nan 4.420 nan 0.000 0.264 113 P C -0.695 176.570 177.300 -0.058 0.000 1.173 113 P CA 0.835 63.885 63.100 -0.083 0.000 0.761 113 P CB 0.359 32.017 31.700 -0.071 0.000 0.794 114 N N -0.738 117.935 118.700 -0.045 0.000 2.650 114 N HA -0.313 4.419 4.740 -0.014 0.000 0.249 114 N C 0.778 176.286 175.510 -0.003 0.000 1.155 114 N CA 2.166 55.206 53.050 -0.018 0.000 0.747 114 N CB -1.624 36.844 38.487 -0.032 0.000 1.132 114 N HN 0.584 nan 8.380 nan 0.000 0.564 115 K N -1.708 118.683 120.400 -0.015 0.000 2.638 115 K HA 0.477 4.789 4.320 -0.014 0.000 0.207 115 K C 0.770 177.377 176.600 0.011 0.000 1.429 115 K CA 1.159 57.450 56.287 0.006 0.000 0.957 115 K CB 0.681 33.188 32.500 0.013 0.000 1.733 115 K HN 0.255 nan 8.250 nan 0.000 0.474 116 T N -0.734 113.819 114.554 -0.002 0.000 2.821 116 T HA 0.692 5.034 4.350 -0.014 0.000 0.306 116 T C -1.945 172.742 174.700 -0.021 0.000 1.313 116 T CA -0.061 62.052 62.100 0.021 0.000 1.012 116 T CB 1.189 70.115 68.868 0.095 0.000 1.298 116 T HN 0.639 nan 8.240 nan 0.000 0.502 117 I N 2.627 123.205 120.570 0.013 0.000 2.775 117 I HA 0.634 4.795 4.170 -0.014 0.000 0.295 117 I C -1.865 174.295 176.117 0.072 0.000 1.287 117 I CA -1.101 60.194 61.300 -0.008 0.000 1.029 117 I CB 1.601 39.567 38.000 -0.057 0.000 1.282 117 I HN 0.668 nan 8.210 nan 0.000 0.426 118 I N 6.334 126.972 120.570 0.114 0.000 2.498 118 I HA 0.763 4.925 4.170 -0.014 0.000 0.290 118 I C 0.106 176.280 176.117 0.095 0.000 1.032 118 I CA -0.406 60.974 61.300 0.134 0.000 1.073 118 I CB 1.915 40.026 38.000 0.185 0.000 1.251 118 I HN 0.675 nan 8.210 nan 0.000 0.426 119 G N 5.105 113.954 108.800 0.081 0.000 2.788 119 G HA2 0.860 4.812 3.960 -0.014 0.000 0.293 119 G HA3 0.860 4.812 3.960 -0.014 0.000 0.293 119 G C -1.622 173.322 174.900 0.072 0.000 1.392 119 G CA -0.586 44.552 45.100 0.063 0.000 0.810 119 G HN 0.515 nan 8.290 nan 0.000 0.508 120 L N -2.807 118.454 121.223 0.063 0.000 2.671 120 L HA 0.881 5.212 4.340 -0.014 0.000 0.259 120 L C -0.854 176.054 176.870 0.063 0.000 1.021 120 L CA -1.204 53.678 54.840 0.069 0.000 0.871 120 L CB 2.253 44.350 42.059 0.064 0.000 1.472 120 L HN 0.640 nan 8.230 nan 0.000 0.410 121 K N 1.180 121.623 120.400 0.070 0.000 2.601 121 K HA 0.477 4.788 4.320 -0.014 0.000 0.249 121 K C -1.288 175.353 176.600 0.069 0.000 0.966 121 K CA -0.539 55.789 56.287 0.069 0.000 0.827 121 K CB 1.826 34.376 32.500 0.084 0.000 1.178 121 K HN 0.800 nan 8.250 nan 0.000 0.437 122 Q N 2.310 122.142 119.800 0.054 0.000 2.307 122 Q HA 0.154 4.486 4.340 -0.014 0.000 0.261 122 Q C -0.698 175.333 176.000 0.053 0.000 1.051 122 Q CA -0.131 55.702 55.803 0.051 0.000 0.911 122 Q CB 1.239 29.998 28.738 0.035 0.000 1.227 122 Q HN 0.332 nan 8.270 nan 0.000 0.418 123 V N 3.712 123.674 119.914 0.079 0.000 2.364 123 V HA 0.081 4.193 4.120 -0.014 0.000 0.252 123 V C 0.242 176.394 176.094 0.097 0.000 1.075 123 V CA -0.019 62.340 62.300 0.098 0.000 1.033 123 V CB 0.140 32.067 31.823 0.175 0.000 1.116 123 V HN 0.711 nan 8.190 nan 0.000 0.488 124 S N 3.285 119.007 115.700 0.037 0.000 2.645 124 S HA 0.187 4.649 4.470 -0.014 0.000 0.266 124 S C 1.481 176.159 174.600 0.130 0.000 1.258 124 S CA -0.039 58.187 58.200 0.044 0.000 0.990 124 S CB 1.182 64.373 63.200 -0.015 0.000 0.967 124 S HN 0.900 nan 8.310 nan 0.000 0.556 125 T N -1.099 113.516 114.554 0.101 0.000 3.148 125 T HA 0.093 4.434 4.350 -0.014 0.000 0.253 125 T C 0.532 175.306 174.700 0.123 0.000 1.134 125 T CA 0.242 62.414 62.100 0.119 0.000 1.051 125 T CB -0.331 68.549 68.868 0.020 0.000 0.959 125 T HN 0.392 nan 8.240 nan 0.000 0.525 126 N N 1.341 120.068 118.700 0.046 0.000 2.610 126 N HA 0.250 4.981 4.740 -0.014 0.000 0.309 126 N C -0.957 174.448 175.510 -0.175 0.000 1.536 126 N CA -0.249 52.780 53.050 -0.034 0.000 0.954 126 N CB 0.335 38.792 38.487 -0.050 0.000 1.310 126 N HN 0.244 nan 8.380 nan 0.000 0.502 127 E N -0.172 119.845 120.200 -0.304 0.000 2.331 127 E HA 0.284 4.625 4.350 -0.014 0.000 0.272 127 E C -1.555 174.558 176.600 -0.812 0.000 1.036 127 E CA -2.112 53.785 56.400 -0.839 0.000 0.864 127 E CB 1.187 29.768 29.700 -1.864 0.000 1.035 127 E HN 0.168 nan 8.360 nan 0.000 0.408 128 P HA -0.145 nan 4.420 nan 0.000 0.216 128 P C 0.282 177.298 177.300 -0.474 0.000 1.150 128 P CA 1.071 63.669 63.100 -0.835 0.000 0.837 128 P CB -0.023 30.538 31.700 -1.899 0.000 0.786 129 F N -3.407 116.344 119.950 -0.333 0.000 2.695 129 F HA 0.336 4.855 4.527 -0.013 0.000 0.301 129 F C 0.416 176.258 175.800 0.070 0.000 1.182 129 F CA -0.878 57.079 58.000 -0.072 0.000 1.412 129 F CB -1.502 37.488 39.000 -0.017 0.000 1.056 129 F HN -0.168 nan 8.300 nan 0.000 0.522 139 I N 2.142 122.737 120.570 0.042 0.000 2.752 139 I HA 0.448 4.609 4.170 -0.014 0.000 0.295 139 I C -0.500 175.835 176.117 0.363 0.000 1.219 139 I CA -0.853 60.559 61.300 0.187 0.000 1.030 139 I CB 2.261 40.302 38.000 0.067 0.000 1.259 139 I HN 0.605 nan 8.210 nan 0.000 0.423 140 M N 7.886 127.684 119.600 0.330 0.000 2.220 140 M HA 0.298 4.770 4.480 -0.014 0.000 0.343 140 M C -2.279 173.956 176.300 -0.108 0.000 1.470 140 M CA -1.357 54.008 55.300 0.108 0.000 1.161 140 M CB 0.618 33.266 32.600 0.080 0.000 1.737 140 M HN 0.180 nan 8.290 nan 0.000 0.464 141 P HA 0.059 nan 4.420 nan 0.000 0.267 141 P C 0.552 177.595 177.300 -0.428 0.000 1.205 141 P CA 0.203 63.119 63.100 -0.308 0.000 0.765 141 P CB 0.626 32.161 31.700 -0.274 0.000 0.828 142 G N 2.777 111.163 108.800 -0.691 0.000 2.549 142 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.222 142 G HA3 -0.242 3.710 3.960 -0.014 0.000 0.222 142 G C 1.404 176.052 174.900 -0.420 0.000 1.100 142 G CA 0.232 44.732 45.100 -0.999 0.000 0.739 142 G HN 0.439 nan 8.290 nan 0.000 0.577 143 V N 0.131 119.778 119.914 -0.444 0.000 2.667 143 V HA 0.068 4.180 4.120 -0.014 0.000 0.252 143 V C 2.611 178.621 176.094 -0.140 0.000 1.065 143 V CA 1.121 63.330 62.300 -0.151 0.000 1.083 143 V CB -0.021 31.687 31.823 -0.192 0.000 0.692 143 V HN 0.425 nan 8.190 nan 0.000 0.468 144 L N -0.908 120.152 121.223 -0.272 0.000 2.558 144 L HA -0.015 4.316 4.340 -0.014 0.000 0.225 144 L C 2.324 179.079 176.870 -0.190 0.000 1.128 144 L CA 0.588 55.218 54.840 -0.350 0.000 0.868 144 L CB -0.203 41.481 42.059 -0.625 0.000 1.006 144 L HN 0.388 nan 8.230 nan 0.000 0.454 145 Q N -0.060 119.700 119.800 -0.067 0.000 2.163 145 Q HA -0.058 4.273 4.340 -0.014 0.000 0.198 145 Q C 2.273 178.328 176.000 0.092 0.000 0.954 145 Q CA 0.998 56.829 55.803 0.047 0.000 0.851 145 Q CB 0.171 29.002 28.738 0.155 0.000 0.928 145 Q HN 0.488 nan 8.270 nan 0.000 0.459 146 I N 1.075 121.744 120.570 0.165 0.000 2.127 146 I HA -0.305 3.856 4.170 -0.014 0.000 0.241 146 I C 2.481 178.644 176.117 0.076 0.000 1.075 146 I CA 1.308 62.708 61.300 0.167 0.000 1.334 146 I CB -0.265 37.890 38.000 0.257 0.000 1.040 146 I HN 0.208 nan 8.210 nan 0.000 0.405 147 E N 1.550 121.762 120.200 0.020 0.000 2.048 147 E HA -0.293 4.049 4.350 -0.014 0.000 0.202 147 E C 2.081 178.658 176.600 -0.037 0.000 1.021 147 E CA 2.272 58.641 56.400 -0.052 0.000 0.825 147 E CB -0.442 29.121 29.700 -0.228 0.000 0.756 147 E HN 0.420 nan 8.360 nan 0.000 0.454 148 A N 0.489 123.298 122.820 -0.018 0.000 1.873 148 A HA -0.213 4.098 4.320 -0.014 0.000 0.218 148 A C 2.541 180.123 177.584 -0.004 0.000 1.193 148 A CA 1.935 53.982 52.037 0.016 0.000 0.629 148 A CB -1.076 17.944 19.000 0.034 0.000 0.826 148 A HN 0.391 nan 8.150 nan 0.000 0.447 149 L N -1.033 120.188 121.223 -0.003 0.000 2.131 149 L HA -0.206 4.125 4.340 -0.014 0.000 0.210 149 L C 3.070 179.904 176.870 -0.059 0.000 1.092 149 L CA 0.929 55.759 54.840 -0.016 0.000 0.759 149 L CB -0.420 41.641 42.059 0.002 0.000 0.903 149 L HN 0.490 nan 8.230 nan 0.000 0.435 150 A N -0.527 122.236 122.820 -0.094 0.000 1.902 150 A HA -0.245 4.067 4.320 -0.014 0.000 0.217 150 A C 2.178 179.647 177.584 -0.192 0.000 1.181 150 A CA 1.478 53.407 52.037 -0.179 0.000 0.623 150 A CB -0.399 18.323 19.000 -0.463 0.000 0.818 150 A HN 0.489 nan 8.150 nan 0.000 0.443 151 Q N -0.488 119.241 119.800 -0.120 0.000 2.050 151 Q HA -0.114 4.218 4.340 -0.014 0.000 0.202 151 Q C 2.184 178.100 176.000 -0.140 0.000 0.980 151 Q CA 1.295 57.037 55.803 -0.102 0.000 0.840 151 Q CB -0.393 28.337 28.738 -0.014 0.000 0.898 151 Q HN 0.631 nan 8.270 nan 0.000 0.424 152 L N 0.525 121.687 121.223 -0.102 0.000 1.971 152 L HA -0.282 4.049 4.340 -0.014 0.000 0.215 152 L C 2.478 179.244 176.870 -0.174 0.000 1.072 152 L CA 1.674 56.455 54.840 -0.099 0.000 0.758 152 L CB -0.774 41.254 42.059 -0.053 0.000 0.889 152 L HN 0.290 nan 8.230 nan 0.000 0.433 153 A N -0.248 122.441 122.820 -0.219 0.000 1.927 153 A HA -0.245 4.067 4.320 -0.014 0.000 0.220 153 A C 2.262 179.544 177.584 -0.505 0.000 1.185 153 A CA 2.081 53.922 52.037 -0.327 0.000 0.639 153 A CB -1.333 17.455 19.000 -0.355 0.000 0.820 153 A HN 0.583 nan 8.150 nan 0.000 0.451 154 G N -0.196 108.264 108.800 -0.567 0.000 2.402 154 G HA2 -0.101 3.851 3.960 -0.014 0.000 0.216 154 G HA3 -0.101 3.851 3.960 -0.014 0.000 0.216 154 G C 1.408 176.097 174.900 -0.352 0.000 1.162 154 G CA 0.982 45.739 45.100 -0.572 0.000 0.777 154 G HN 0.384 nan 8.290 nan 0.000 0.539 155 I N 0.806 121.235 120.570 -0.235 0.000 2.091 155 I HA -0.164 3.997 4.170 -0.014 0.000 0.239 155 I C 2.747 178.762 176.117 -0.170 0.000 1.061 155 I CA 0.925 62.132 61.300 -0.155 0.000 1.317 155 I CB -1.399 36.536 38.000 -0.108 0.000 1.031 155 I HN 0.150 nan 8.210 nan 0.000 0.401 156 L N 0.496 121.608 121.223 -0.185 0.000 1.978 156 L HA -0.347 3.985 4.340 -0.014 0.000 0.218 156 L C 2.926 179.690 176.870 -0.177 0.000 1.075 156 L CA 2.166 56.907 54.840 -0.165 0.000 0.767 156 L CB -0.323 41.641 42.059 -0.159 0.000 0.890 156 L HN 0.361 nan 8.230 nan 0.000 0.434 157 C N -0.768 118.360 119.300 -0.287 0.000 2.403 157 C HA -0.146 4.305 4.460 -0.014 0.000 0.277 157 C C 1.645 176.522 174.990 -0.189 0.000 1.248 157 C CA -0.393 58.431 59.018 -0.323 0.000 1.762 157 C CB -1.093 26.136 27.740 -0.851 0.000 2.014 157 C HN 0.256 nan 8.230 nan 0.000 0.486 169 F N 1.961 121.942 119.950 0.052 0.000 2.563 169 F HA 0.736 5.254 4.527 -0.014 0.000 0.316 169 F C -0.257 175.639 175.800 0.159 0.000 1.076 169 F CA -0.474 57.579 58.000 0.088 0.000 0.921 169 F CB 2.028 41.049 39.000 0.035 0.000 1.209 169 F HN 0.140 nan 8.300 nan 0.000 0.462 170 L N 2.992 124.446 121.223 0.386 0.000 2.408 170 L HA 0.387 4.718 4.340 -0.014 0.000 0.268 170 L C -1.119 175.981 176.870 0.384 0.000 0.986 170 L CA -0.947 54.087 54.840 0.323 0.000 0.820 170 L CB 2.097 44.246 42.059 0.151 0.000 1.303 170 L HN 0.403 nan 8.230 nan 0.000 0.411 171 F N 2.497 122.488 119.950 0.069 0.000 2.512 171 F HA 0.249 4.771 4.527 -0.009 0.000 0.350 171 F C 0.964 176.586 175.800 -0.296 0.000 1.212 171 F CA -0.755 57.017 58.000 -0.379 0.000 1.099 171 F CB 0.706 39.584 39.000 -0.202 0.000 1.238 171 F HN 0.606 nan 8.300 nan 0.000 0.600 172 A N 3.807 126.526 122.820 -0.169 0.000 2.072 172 A HA 0.498 4.809 4.320 -0.014 0.000 0.216 172 A C 1.116 178.513 177.584 -0.312 0.000 1.156 172 A CA 0.874 52.797 52.037 -0.190 0.000 0.701 172 A CB -0.548 18.398 19.000 -0.091 0.000 0.816 172 A HN 0.986 nan 8.150 nan 0.000 0.458 173 G N -2.450 106.070 108.800 -0.466 0.000 2.361 173 G HA2 0.456 4.408 3.960 -0.014 0.000 0.299 173 G HA3 0.456 4.408 3.960 -0.014 0.000 0.299 173 G C -1.712 172.978 174.900 -0.350 0.000 1.544 173 G CA 0.204 45.039 45.100 -0.442 0.000 0.860 173 G HN 0.908 nan 8.290 nan 0.000 0.610 174 V N 0.412 120.153 119.914 -0.288 0.000 2.876 174 V HA 0.865 4.977 4.120 -0.014 0.000 0.312 174 V C -1.580 174.457 176.094 -0.093 0.000 1.085 174 V CA -0.764 61.474 62.300 -0.105 0.000 0.945 174 V CB 2.160 33.970 31.823 -0.020 0.000 1.017 174 V HN 0.829 nan 8.190 nan 0.000 0.428 175 D N 3.135 123.499 120.400 -0.060 0.000 2.857 175 D HA 0.561 5.192 4.640 -0.014 0.000 0.227 175 D C 0.171 176.423 176.300 -0.080 0.000 1.192 175 D CA 0.703 54.661 54.000 -0.070 0.000 0.857 175 D CB 2.071 42.839 40.800 -0.053 0.000 1.645 175 D HN 1.303 nan 8.370 nan 0.000 0.482 176 G N 1.430 110.169 108.800 -0.102 0.000 2.353 176 G HA2 -0.170 3.782 3.960 -0.014 0.000 0.294 176 G HA3 -0.170 3.782 3.960 -0.014 0.000 0.294 176 G C -0.260 174.529 174.900 -0.186 0.000 1.077 176 G CA -0.004 45.023 45.100 -0.122 0.000 1.098 176 G HN 0.346 nan 8.290 nan 0.000 0.511 177 V N 2.336 122.084 119.914 -0.278 0.000 2.370 177 V HA 0.684 4.796 4.120 -0.014 0.000 0.283 177 V C 0.215 175.934 176.094 -0.626 0.000 1.023 177 V CA -0.864 61.145 62.300 -0.486 0.000 0.857 177 V CB 1.508 32.942 31.823 -0.648 0.000 0.985 177 V HN 0.469 nan 8.190 nan 0.000 0.443 178 R N 4.310 124.477 120.500 -0.554 0.000 2.451 178 R HA 0.326 4.657 4.340 -0.014 0.000 0.307 178 R C -1.279 174.786 176.300 -0.390 0.000 0.965 178 R CA -0.457 55.399 56.100 -0.407 0.000 0.865 178 R CB 1.764 31.947 30.300 -0.195 0.000 1.174 178 R HN 0.663 nan 8.270 nan 0.000 0.455 179 W N 4.590 125.876 121.300 -0.024 0.000 2.226 179 W HA 0.279 4.930 4.660 -0.015 0.000 0.379 179 W C 0.726 177.235 176.519 -0.017 0.000 0.923 179 W CA -0.733 56.597 57.345 -0.024 0.000 1.524 179 W CB 0.327 29.774 29.460 -0.021 0.000 1.552 179 W HN 0.509 nan 8.180 nan 0.000 0.337 180 K N 1.298 121.771 120.400 0.120 0.000 2.288 180 K HA -0.068 4.244 4.320 -0.014 0.000 0.201 180 K C 0.683 177.339 176.600 0.094 0.000 1.048 180 K CA 1.042 57.378 56.287 0.082 0.000 0.956 180 K CB 0.472 32.992 32.500 0.034 0.000 0.746 180 K HN 0.114 nan 8.250 nan 0.000 0.461 181 K N 0.175 120.645 120.400 0.116 0.000 2.532 181 K HA 0.269 4.581 4.320 -0.014 0.000 0.265 181 K C -2.945 173.711 176.600 0.092 0.000 0.948 181 K CA -2.136 54.206 56.287 0.091 0.000 0.842 181 K CB 2.307 34.852 32.500 0.075 0.000 1.392 181 K HN -0.323 nan 8.250 nan 0.000 0.436 182 P HA 0.133 nan 4.420 nan 0.000 0.280 182 P C -0.981 176.356 177.300 0.062 0.000 1.300 182 P CA -0.544 62.584 63.100 0.047 0.000 0.785 182 P CB 0.789 32.509 31.700 0.033 0.000 0.874 183 V N 5.538 125.493 119.914 0.069 0.000 2.508 183 V HA 0.152 4.263 4.120 -0.014 0.000 0.281 183 V C 0.606 176.776 176.094 0.126 0.000 1.041 183 V CA 0.081 62.439 62.300 0.096 0.000 1.016 183 V CB 0.148 32.031 31.823 0.099 0.000 0.984 183 V HN 0.378 nan 8.190 nan 0.000 0.478 184 L N 6.353 127.649 121.223 0.122 0.000 2.322 184 L HA 0.554 4.885 4.340 -0.014 0.000 0.269 184 L C -2.552 174.414 176.870 0.160 0.000 1.012 184 L CA -2.264 52.654 54.840 0.129 0.000 0.815 184 L CB 2.033 44.136 42.059 0.073 0.000 1.295 184 L HN 0.358 nan 8.230 nan 0.000 0.438 185 P HA 0.167 nan 4.420 nan 0.000 0.271 185 P C 0.527 177.887 177.300 0.099 0.000 1.226 185 P CA 0.570 63.779 63.100 0.183 0.000 0.765 185 P CB 0.869 32.661 31.700 0.153 0.000 0.835 186 G N 2.238 111.093 108.800 0.091 0.000 2.336 186 G HA2 -0.135 3.816 3.960 -0.014 0.000 0.194 186 G HA3 -0.135 3.816 3.960 -0.014 0.000 0.194 186 G C -0.217 174.721 174.900 0.064 0.000 0.999 186 G CA -0.475 44.662 45.100 0.062 0.000 0.669 186 G HN 0.458 nan 8.290 nan 0.000 0.482 187 D N 1.231 121.680 120.400 0.082 0.000 2.210 187 D HA 0.599 5.231 4.640 -0.014 0.000 0.249 187 D C -0.193 176.157 176.300 0.083 0.000 1.062 187 D CA 0.387 54.436 54.000 0.081 0.000 0.891 187 D CB 1.512 42.367 40.800 0.093 0.000 1.186 187 D HN -0.003 nan 8.370 nan 0.000 0.432 188 T N 2.294 116.893 114.554 0.076 0.000 2.770 188 T HA 0.247 4.589 4.350 -0.014 0.000 0.297 188 T C -0.082 174.671 174.700 0.089 0.000 0.997 188 T CA -0.577 61.567 62.100 0.074 0.000 0.949 188 T CB 0.529 69.433 68.868 0.059 0.000 0.941 188 T HN 0.054 nan 8.240 nan 0.000 0.457 189 L N 4.674 125.954 121.223 0.095 0.000 2.369 189 L HA 0.349 4.681 4.340 -0.014 0.000 0.279 189 L C 0.355 177.295 176.870 0.117 0.000 1.108 189 L CA 0.500 55.404 54.840 0.107 0.000 0.852 189 L CB 0.374 42.491 42.059 0.097 0.000 1.169 189 L HN 0.527 nan 8.230 nan 0.000 0.452 190 T N 7.156 121.807 114.554 0.162 0.000 2.799 190 T HA 0.640 4.982 4.350 -0.014 0.000 0.286 190 T C -0.159 174.694 174.700 0.255 0.000 0.973 190 T CA -0.262 61.951 62.100 0.187 0.000 1.035 190 T CB 0.609 69.584 68.868 0.178 0.000 0.932 190 T HN 0.522 nan 8.240 nan 0.000 0.469 191 M N 2.999 122.710 119.600 0.187 0.000 2.446 191 M HA 0.474 4.946 4.480 -0.014 0.000 0.294 191 M C -0.755 175.637 176.300 0.152 0.000 1.158 191 M CA -0.825 54.568 55.300 0.155 0.000 0.899 191 M CB 2.807 35.454 32.600 0.079 0.000 1.687 191 M HN 0.456 nan 8.290 nan 0.000 0.455 192 Q N 1.834 121.724 119.800 0.149 0.000 2.305 192 Q HA 0.839 5.170 4.340 -0.014 0.000 0.271 192 Q C -2.162 173.880 176.000 0.070 0.000 1.046 192 Q CA -0.578 55.303 55.803 0.130 0.000 0.798 192 Q CB 2.535 31.389 28.738 0.194 0.000 1.286 192 Q HN 0.900 nan 8.270 nan 0.000 0.435 193 A N 3.919 126.764 122.820 0.042 0.000 2.365 193 A HA 0.674 4.985 4.320 -0.014 0.000 0.318 193 A C -1.314 176.279 177.584 0.015 0.000 1.091 193 A CA -0.739 51.305 52.037 0.012 0.000 0.763 193 A CB 1.300 20.284 19.000 -0.026 0.000 1.248 193 A HN 0.915 nan 8.150 nan 0.000 0.442 194 N N 0.781 119.492 118.700 0.019 0.000 2.314 194 N HA 0.425 5.157 4.740 -0.014 0.000 0.294 194 N C -1.226 174.296 175.510 0.020 0.000 1.029 194 N CA -0.738 52.326 53.050 0.024 0.000 0.845 194 N CB 2.119 40.628 38.487 0.037 0.000 1.321 194 N HN 0.544 nan 8.380 nan 0.000 0.481 195 L N 3.713 124.948 121.223 0.020 0.000 2.369 195 L HA 0.260 4.592 4.340 -0.014 0.000 0.279 195 L C 0.388 177.290 176.870 0.053 0.000 1.108 195 L CA 0.549 55.410 54.840 0.035 0.000 0.852 195 L CB 0.052 42.140 42.059 0.049 0.000 1.169 195 L HN 0.682 nan 8.230 nan 0.000 0.452 196 I N 2.202 122.808 120.570 0.059 0.000 2.429 196 I HA 0.051 4.212 4.170 -0.014 0.000 0.247 196 I C 0.601 176.763 176.117 0.074 0.000 1.099 196 I CA 0.759 62.094 61.300 0.058 0.000 1.422 196 I CB -0.028 38.003 38.000 0.051 0.000 1.112 196 I HN 0.787 nan 8.210 nan 0.000 0.430 197 S N -0.764 114.994 115.700 0.095 0.000 2.570 197 S HA 0.583 5.044 4.470 -0.014 0.000 0.270 197 S C -1.082 173.635 174.600 0.194 0.000 1.149 197 S CA -0.701 57.575 58.200 0.128 0.000 0.837 197 S CB 2.510 65.768 63.200 0.096 0.000 1.124 197 S HN 0.110 nan 8.310 nan 0.000 0.465 198 F N 0.598 120.586 119.950 0.063 0.000 2.608 198 F HA 0.639 5.159 4.527 -0.011 0.000 0.309 198 F C -1.543 174.302 175.800 0.076 0.000 1.103 198 F CA -0.733 57.319 58.000 0.087 0.000 0.954 198 F CB 1.637 40.682 39.000 0.075 0.000 1.267 198 F HN 0.717 nan 8.300 nan 0.000 0.444 199 K N 3.894 124.644 120.400 0.584 0.000 2.656 199 K HA 0.239 4.550 4.320 -0.014 0.000 0.241 199 K C -0.811 176.013 176.600 0.372 0.000 0.967 199 K CA -0.665 55.844 56.287 0.370 0.000 0.946 199 K CB 1.643 34.246 32.500 0.171 0.000 1.164 199 K HN 0.516 nan 8.250 nan 0.000 0.459 200 S N 0.752 116.639 115.700 0.312 0.000 4.175 200 S HA 0.096 4.557 4.470 -0.014 0.000 0.193 200 S C 0.547 175.219 174.600 0.120 0.000 1.373 200 S CA -0.113 58.213 58.200 0.209 0.000 0.908 200 S CB -0.107 63.148 63.200 0.093 0.000 1.547 200 S HN 0.653 nan 8.310 nan 0.000 0.440 201 S N 0.931 116.699 115.700 0.112 0.000 5.850 201 S HA 0.231 4.693 4.470 -0.014 0.000 0.129 201 S C 1.107 175.737 174.600 0.050 0.000 1.325 201 S CA 0.257 58.497 58.200 0.067 0.000 1.100 201 S CB -0.988 62.251 63.200 0.065 0.000 1.972 201 S HN 1.197 nan 8.310 nan 0.000 0.645 202 L N 2.606 123.857 121.223 0.047 0.000 2.855 202 L HA 0.552 4.884 4.340 -0.014 0.000 0.257 202 L C 1.928 178.808 176.870 0.017 0.000 1.206 202 L CA 0.987 55.842 54.840 0.025 0.000 1.042 202 L CB -2.375 39.699 42.059 0.024 0.000 1.321 202 L HN 1.452 nan 8.230 nan 0.000 0.417 203 G N -0.043 108.776 108.800 0.033 0.000 2.481 203 G HA2 -0.247 3.705 3.960 -0.014 0.000 0.328 203 G HA3 -0.247 3.705 3.960 -0.014 0.000 0.328 203 G C 0.343 175.199 174.900 -0.073 0.000 0.890 203 G CA 1.125 46.227 45.100 0.004 0.000 0.833 203 G HN 0.659 nan 8.290 nan 0.000 0.509 204 I N 0.553 121.103 120.570 -0.034 0.000 2.437 204 I HA 0.704 4.866 4.170 -0.014 0.000 0.298 204 I C 0.384 176.441 176.117 -0.100 0.000 0.984 204 I CA -0.714 60.562 61.300 -0.039 0.000 1.214 204 I CB 1.859 39.862 38.000 0.006 0.000 1.365 204 I HN 0.282 nan 8.210 nan 0.000 0.469 205 A N 6.758 129.544 122.820 -0.057 0.000 2.393 205 A HA 0.865 5.177 4.320 -0.014 0.000 0.306 205 A C -1.136 176.501 177.584 0.089 0.000 1.050 205 A CA -0.718 51.252 52.037 -0.112 0.000 0.724 205 A CB 1.214 19.974 19.000 -0.399 0.000 1.248 205 A HN 0.622 nan 8.150 nan 0.000 0.424 206 K N 1.949 122.397 120.400 0.081 0.000 2.482 206 K HA 0.766 5.077 4.320 -0.014 0.000 0.251 206 K C -1.771 174.886 176.600 0.096 0.000 0.936 206 K CA -0.690 55.674 56.287 0.128 0.000 0.791 206 K CB 1.608 34.163 32.500 0.091 0.000 1.213 206 K HN 0.340 nan 8.250 nan 0.000 0.428 207 L N 0.869 122.161 121.223 0.115 0.000 2.283 207 L HA 0.558 4.890 4.340 -0.014 0.000 0.259 207 L C -0.165 176.747 176.870 0.069 0.000 1.027 207 L CA -0.628 54.251 54.840 0.065 0.000 0.828 207 L CB 2.000 44.069 42.059 0.017 0.000 1.380 207 L HN 0.917 nan 8.230 nan 0.000 0.425 208 S N -1.269 114.455 115.700 0.040 0.000 2.621 208 S HA 0.978 5.439 4.470 -0.014 0.000 0.302 208 S C -0.351 174.258 174.600 0.015 0.000 1.093 208 S CA -0.419 57.797 58.200 0.027 0.000 1.017 208 S CB 1.840 65.049 63.200 0.015 0.000 1.077 208 S HN 0.943 nan 8.310 nan 0.000 0.517 209 G N -0.129 108.669 108.800 -0.004 0.000 2.612 209 G HA2 0.647 4.599 3.960 -0.014 0.000 0.298 209 G HA3 0.647 4.599 3.960 -0.014 0.000 0.298 209 G C -1.696 173.163 174.900 -0.069 0.000 1.336 209 G CA -0.851 44.238 45.100 -0.019 0.000 0.953 209 G HN 0.990 nan 8.290 nan 0.000 0.482 210 V N -0.079 119.775 119.914 -0.100 0.000 2.733 210 V HA 0.847 4.958 4.120 -0.014 0.000 0.306 210 V C 0.325 176.198 176.094 -0.369 0.000 1.084 210 V CA -0.462 61.676 62.300 -0.269 0.000 0.905 210 V CB 1.905 33.531 31.823 -0.327 0.000 1.010 210 V HN 1.188 nan 8.190 nan 0.000 0.424 211 G N 2.540 111.087 108.800 -0.422 0.000 2.513 211 G HA2 0.759 4.711 3.960 -0.014 0.000 0.317 211 G HA3 0.759 4.711 3.960 -0.014 0.000 0.317 211 G C -1.761 172.932 174.900 -0.346 0.000 1.277 211 G CA -0.402 44.544 45.100 -0.257 0.000 0.955 211 G HN 0.463 nan 8.290 nan 0.000 0.484 212 Y N -0.024 120.300 120.300 0.041 0.000 2.633 212 Y HA 0.715 5.257 4.550 -0.013 0.000 0.339 212 Y C -0.174 175.752 175.900 0.042 0.000 1.045 212 Y CA -1.445 56.678 58.100 0.039 0.000 1.098 212 Y CB 2.352 40.829 38.460 0.028 0.000 1.296 212 Y HN 0.351 nan 8.280 nan 0.000 0.494 213 V N 1.995 122.043 119.914 0.223 0.000 2.524 213 V HA 0.282 4.394 4.120 -0.014 0.000 0.297 213 V C -0.800 175.359 176.094 0.109 0.000 1.035 213 V CA -1.431 60.951 62.300 0.137 0.000 0.867 213 V CB 1.264 33.151 31.823 0.106 0.000 1.004 213 V HN 0.924 nan 8.190 nan 0.000 0.426 214 N N 3.710 122.456 118.700 0.075 0.000 2.758 214 N HA -0.199 4.533 4.740 -0.014 0.000 0.248 214 N C 1.126 176.655 175.510 0.032 0.000 1.076 214 N CA 1.346 54.422 53.050 0.043 0.000 0.696 214 N CB -1.102 37.410 38.487 0.042 0.000 0.979 214 N HN 1.640 nan 8.380 nan 0.000 0.550 215 G N -1.107 107.702 108.800 0.015 0.000 2.155 215 G HA2 -0.365 3.587 3.960 -0.014 0.000 0.257 215 G HA3 -0.365 3.587 3.960 -0.014 0.000 0.257 215 G C -0.033 174.902 174.900 0.057 0.000 0.983 215 G CA 1.081 46.149 45.100 -0.053 0.000 0.676 215 G HN 0.564 nan 8.290 nan 0.000 0.528 216 K N -0.119 120.380 120.400 0.165 0.000 2.292 216 K HA 0.568 4.880 4.320 -0.014 0.000 0.257 216 K C 0.329 177.089 176.600 0.268 0.000 0.940 216 K CA -0.973 55.431 56.287 0.195 0.000 0.811 216 K CB 2.694 35.260 32.500 0.110 0.000 1.120 216 K HN 0.006 nan 8.250 nan 0.000 0.428 217 V N 4.249 124.302 119.914 0.231 0.000 2.458 217 V HA -0.069 4.043 4.120 -0.014 0.000 0.287 217 V C 1.206 177.305 176.094 0.007 0.000 1.009 217 V CA 0.341 62.653 62.300 0.020 0.000 1.091 217 V CB 0.474 32.276 31.823 -0.035 0.000 0.960 217 V HN 0.750 nan 8.190 nan 0.000 0.476 218 V N 3.533 123.438 119.914 -0.017 0.000 3.523 218 V HA 0.498 4.610 4.120 -0.014 0.000 0.255 218 V C 0.359 176.476 176.094 0.038 0.000 1.226 218 V CA 0.376 62.700 62.300 0.040 0.000 1.092 218 V CB 0.575 32.444 31.823 0.076 0.000 0.817 218 V HN 0.599 nan 8.190 nan 0.000 0.458 219 I N 0.983 121.523 120.570 -0.050 0.000 2.752 219 I HA 0.642 4.804 4.170 -0.014 0.000 0.295 219 I C -1.854 174.157 176.117 -0.177 0.000 1.219 219 I CA -0.888 60.368 61.300 -0.073 0.000 1.030 219 I CB 2.259 40.284 38.000 0.041 0.000 1.259 219 I HN 0.102 nan 8.210 nan 0.000 0.423 220 N N 7.422 125.995 118.700 -0.212 0.000 2.258 220 N HA 0.631 5.362 4.740 -0.014 0.000 0.299 220 N C -1.505 173.879 175.510 -0.209 0.000 1.047 220 N CA -0.276 52.658 53.050 -0.194 0.000 0.814 220 N CB 2.568 40.959 38.487 -0.160 0.000 1.413 220 N HN 0.501 nan 8.380 nan 0.000 0.478 221 I N 1.520 122.004 120.570 -0.143 0.000 2.503 221 I HA 0.142 4.304 4.170 -0.014 0.000 0.282 221 I C 1.163 177.241 176.117 -0.066 0.000 1.059 221 I CA -0.313 60.920 61.300 -0.112 0.000 1.081 221 I CB 1.754 39.717 38.000 -0.063 0.000 1.210 221 I HN 0.357 nan 8.210 nan 0.000 0.450 222 S N 3.926 119.585 115.700 -0.068 0.000 2.353 222 S HA -0.156 4.306 4.470 -0.014 0.000 0.222 222 S C 0.573 175.166 174.600 -0.012 0.000 1.035 222 S CA 1.405 59.581 58.200 -0.040 0.000 1.025 222 S CB -0.125 63.047 63.200 -0.046 0.000 0.902 222 S HN 0.843 nan 8.310 nan 0.000 0.440 223 E N -0.419 119.780 120.200 -0.002 0.000 2.347 223 E HA 0.378 4.720 4.350 -0.014 0.000 0.285 223 E C -1.663 174.972 176.600 0.059 0.000 0.925 223 E CA -0.553 55.866 56.400 0.031 0.000 0.779 223 E CB 0.929 30.642 29.700 0.023 0.000 1.233 223 E HN 0.122 nan 8.360 nan 0.000 0.414 224 M N 2.793 122.469 119.600 0.125 0.000 2.167 224 M HA 0.342 4.814 4.480 -0.014 0.000 0.333 224 M C -0.816 175.586 176.300 0.171 0.000 1.030 224 M CA -0.631 54.794 55.300 0.208 0.000 0.963 224 M CB 1.977 34.773 32.600 0.327 0.000 1.589 224 M HN 0.449 nan 8.290 nan 0.000 0.431 225 T N 3.256 117.820 114.554 0.017 0.000 2.829 225 T HA 0.684 5.026 4.350 -0.014 0.000 0.282 225 T C -0.797 173.788 174.700 -0.192 0.000 0.990 225 T CA -0.255 61.845 62.100 0.000 0.000 1.028 225 T CB 0.636 69.489 68.868 -0.025 0.000 0.951 225 T HN 0.280 nan 8.240 nan 0.000 0.460 226 F N 1.117 121.160 119.950 0.155 0.000 2.563 226 F HA 0.713 5.234 4.527 -0.009 0.000 0.316 226 F C 0.260 176.159 175.800 0.165 0.000 1.076 226 F CA -1.053 57.081 58.000 0.224 0.000 0.921 226 F CB 1.724 40.880 39.000 0.260 0.000 1.209 226 F HN 0.674 nan 8.300 nan 0.000 0.462 227 A N 2.369 125.345 122.820 0.260 0.000 2.380 227 A HA 0.781 5.092 4.320 -0.014 0.000 0.315 227 A C -1.308 176.165 177.584 -0.185 0.000 1.101 227 A CA -0.738 51.313 52.037 0.024 0.000 0.771 227 A CB 1.121 20.120 19.000 -0.001 0.000 1.287 227 A HN 0.631 nan 8.150 nan 0.000 0.436 228 L N 1.440 122.449 121.223 -0.357 0.000 2.461 228 L HA 0.365 4.697 4.340 -0.014 0.000 0.272 228 L C 1.078 177.800 176.870 -0.248 0.000 1.197 228 L CA 1.443 55.988 54.840 -0.493 0.000 0.836 228 L CB -0.048 41.796 42.059 -0.357 0.000 1.105 228 L HN 1.105 nan 8.230 nan 0.000 0.477 229 S N 0.000 115.565 115.700 -0.225 0.000 2.498 229 S HA 0.000 4.462 4.470 -0.014 0.000 0.327 229 S CA 0.000 58.143 58.200 -0.096 0.000 1.107 229 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517