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_B DATA FIRST_RESID 94 DATA SEQUENCE KILPHRYPFL LVDKVIYMQP NKTIIGLKQV STNEPFFXXX XXXXQIMPGV DATA SEQUENCE LQIEALAQLA GILCLKSDXX XXXNLFLFAG 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 0.000 176.617 176.600 0.028 0.000 0.988 94 K CA 0.000 56.300 56.287 0.022 0.000 0.838 94 K CB 0.000 32.514 32.500 0.023 0.000 1.064 95 I N -0.749 119.844 120.570 0.038 0.000 2.214 95 I HA 0.614 4.789 4.170 0.007 0.000 0.316 95 I C -0.806 175.350 176.117 0.066 0.000 2.419 95 I CA -0.188 61.142 61.300 0.050 0.000 0.936 95 I CB 0.093 38.115 38.000 0.037 0.000 1.835 95 I HN 1.720 nan 8.210 nan 0.000 0.655 96 L N 2.602 123.886 121.223 0.100 0.000 5.688 96 L HA 0.226 4.570 4.340 0.007 0.000 0.233 96 L C -3.142 173.888 176.870 0.268 0.000 1.170 96 L CA -0.674 54.251 54.840 0.142 0.000 0.679 96 L CB 0.840 42.941 42.059 0.070 0.000 1.398 96 L HN 0.899 nan 8.230 nan 0.000 0.148 97 P HA 0.570 nan 4.420 nan 0.000 0.296 97 P C -1.762 175.747 177.300 0.348 0.000 1.306 97 P CA 0.015 63.257 63.100 0.236 0.000 0.818 97 P CB 0.873 32.676 31.700 0.171 0.000 0.969 98 H N -1.036 118.105 119.070 0.118 0.000 3.235 98 H HA 0.457 5.018 4.556 0.007 0.000 0.324 98 H C -0.093 175.319 175.328 0.140 0.000 1.059 98 H CA -0.972 55.166 56.048 0.150 0.000 1.497 98 H CB 0.866 30.718 29.762 0.150 0.000 1.986 98 H HN -0.029 nan 8.280 nan 0.000 0.444 99 R N 0.936 121.526 120.500 0.150 0.000 2.328 99 R HA 0.051 4.396 4.340 0.007 0.000 0.200 99 R C -0.683 175.700 176.300 0.137 0.000 0.983 99 R CA 0.118 56.266 56.100 0.080 0.000 1.062 99 R CB -0.267 30.093 30.300 0.101 0.000 0.956 99 R HN 0.526 nan 8.270 nan 0.000 0.479 100 Y N 1.438 121.792 120.300 0.090 0.000 2.335 100 Y HA 0.257 4.813 4.550 0.009 0.000 0.339 100 Y C -1.629 174.345 175.900 0.123 0.000 0.987 100 Y CA -3.640 54.530 58.100 0.117 0.000 1.140 100 Y CB 1.330 39.888 38.460 0.163 0.000 1.173 100 Y HN -0.054 nan 8.280 nan 0.000 0.486 101 P HA -0.243 nan 4.420 nan 0.000 0.218 101 P C 0.359 177.559 177.300 -0.166 0.000 1.150 101 P CA 1.789 64.689 63.100 -0.332 0.000 0.841 101 P CB -0.245 31.247 31.700 -0.346 0.000 0.784 102 F N 0.243 120.014 119.950 -0.297 0.000 2.432 102 F HA 0.583 5.114 4.527 0.007 0.000 0.329 102 F C 0.255 176.202 175.800 0.245 0.000 1.076 102 F CA -1.422 56.608 58.000 0.049 0.000 1.018 102 F CB 0.325 39.373 39.000 0.080 0.000 1.201 102 F HN -0.141 nan 8.300 nan 0.000 0.489 103 L N 4.232 125.522 121.223 0.111 0.000 2.288 103 L HA 0.472 4.817 4.340 0.007 0.000 0.283 103 L C 0.126 177.030 176.870 0.057 0.000 1.072 103 L CA -0.176 54.643 54.840 -0.035 0.000 0.862 103 L CB 0.303 42.294 42.059 -0.114 0.000 1.245 103 L HN 0.695 nan 8.230 nan 0.000 0.432 104 L N 5.689 126.969 121.223 0.096 0.000 2.930 104 L HA 0.183 4.527 4.340 0.007 0.000 0.250 104 L C -0.526 176.366 176.870 0.037 0.000 1.320 104 L CA -0.090 54.801 54.840 0.085 0.000 1.163 104 L CB -0.469 41.620 42.059 0.050 0.000 1.542 104 L HN 0.389 nan 8.230 nan 0.000 0.428 105 V N -0.938 118.990 119.914 0.024 0.000 2.555 105 V HA 0.116 4.241 4.120 0.007 0.000 0.283 105 V C 0.249 176.354 176.094 0.017 0.000 1.020 105 V CA -0.612 61.696 62.300 0.013 0.000 0.883 105 V CB 1.645 33.461 31.823 -0.012 0.000 1.030 105 V HN 0.185 nan 8.190 nan 0.000 0.448 106 D N 3.227 123.647 120.400 0.032 0.000 2.117 106 D HA -0.052 4.592 4.640 0.007 0.000 0.197 106 D C 0.734 177.048 176.300 0.023 0.000 0.987 106 D CA 1.379 55.399 54.000 0.033 0.000 0.829 106 D CB 0.396 41.222 40.800 0.043 0.000 0.961 106 D HN 0.741 nan 8.370 nan 0.000 0.460 107 K N -1.223 119.191 120.400 0.023 0.000 2.589 107 K HA 0.390 4.715 4.320 0.007 0.000 0.265 107 K C -1.451 175.162 176.600 0.022 0.000 0.935 107 K CA -0.709 55.590 56.287 0.020 0.000 0.850 107 K CB 1.686 34.200 32.500 0.024 0.000 1.372 107 K HN -0.305 nan 8.250 nan 0.000 0.420 108 V N 4.119 124.042 119.914 0.014 0.000 2.372 108 V HA 0.084 4.208 4.120 0.007 0.000 0.261 108 V C 0.884 176.999 176.094 0.036 0.000 1.055 108 V CA -0.397 61.914 62.300 0.017 0.000 0.930 108 V CB -0.054 31.764 31.823 -0.008 0.000 1.031 108 V HN 0.790 nan 8.190 nan 0.000 0.479 109 I N 2.619 123.229 120.570 0.067 0.000 3.793 109 I HA 0.382 4.557 4.170 0.007 0.000 0.315 109 I C -0.042 176.183 176.117 0.180 0.000 1.275 109 I CA -0.098 61.257 61.300 0.092 0.000 1.214 109 I CB -0.406 37.641 38.000 0.078 0.000 1.018 109 I HN 0.476 nan 8.210 nan 0.000 0.439 110 Y N 0.727 121.024 120.300 -0.005 0.000 2.337 110 Y HA 0.595 5.149 4.550 0.008 0.000 0.318 110 Y C -1.887 174.004 175.900 -0.014 0.000 1.258 110 Y CA -1.259 56.836 58.100 -0.007 0.000 1.132 110 Y CB 1.064 39.522 38.460 -0.005 0.000 1.307 110 Y HN 0.023 nan 8.280 nan 0.000 0.428 111 M N 5.492 124.641 119.600 -0.752 0.000 2.267 111 M HA 0.340 4.824 4.480 0.007 0.000 0.289 111 M C -1.787 174.148 176.300 -0.609 0.000 1.043 111 M CA -0.614 54.352 55.300 -0.556 0.000 0.928 111 M CB 2.266 34.713 32.600 -0.256 0.000 1.613 111 M HN 0.817 nan 8.290 nan 0.000 0.450 112 Q N 5.235 124.783 119.800 -0.420 0.000 2.558 112 Q HA 0.451 4.795 4.340 0.007 0.000 0.252 112 Q C -2.501 173.424 176.000 -0.125 0.000 1.015 112 Q CA -1.468 54.191 55.803 -0.241 0.000 0.720 112 Q CB 1.551 30.210 28.738 -0.132 0.000 1.215 112 Q HN 0.241 nan 8.270 nan 0.000 0.500 113 P HA -0.097 nan 4.420 nan 0.000 0.264 113 P C -0.461 176.828 177.300 -0.018 0.000 1.173 113 P CA 0.862 63.932 63.100 -0.050 0.000 0.761 113 P CB 0.381 32.061 31.700 -0.032 0.000 0.794 114 N N -1.159 117.550 118.700 0.015 0.000 2.857 114 N HA -0.329 4.416 4.740 0.007 0.000 0.242 114 N C 0.785 176.279 175.510 -0.027 0.000 0.983 114 N CA 1.859 54.938 53.050 0.049 0.000 0.934 114 N CB -1.280 37.264 38.487 0.096 0.000 1.115 114 N HN 0.551 nan 8.380 nan 0.000 0.593 115 K N -0.846 119.523 120.400 -0.051 0.000 2.644 115 K HA 0.482 4.806 4.320 0.007 0.000 0.231 115 K C 0.775 177.343 176.600 -0.054 0.000 1.493 115 K CA 1.199 57.459 56.287 -0.044 0.000 0.836 115 K CB 0.284 32.780 32.500 -0.007 0.000 1.853 115 K HN 0.136 nan 8.250 nan 0.000 0.390 116 T N -0.684 113.851 114.554 -0.033 0.000 2.778 116 T HA 0.702 5.056 4.350 0.007 0.000 0.293 116 T C -1.962 172.721 174.700 -0.028 0.000 1.144 116 T CA -0.118 61.979 62.100 -0.005 0.000 1.010 116 T CB 1.400 70.326 68.868 0.098 0.000 1.325 116 T HN 0.579 nan 8.240 nan 0.000 0.515 117 I N 2.093 122.679 120.570 0.026 0.000 2.741 117 I HA 0.450 4.625 4.170 0.007 0.000 0.288 117 I C -2.130 174.037 176.117 0.084 0.000 1.482 117 I CA -0.737 60.575 61.300 0.019 0.000 1.050 117 I CB 1.718 39.680 38.000 -0.063 0.000 1.388 117 I HN 0.612 nan 8.210 nan 0.000 0.428 118 I N 6.546 127.203 120.570 0.145 0.000 2.509 118 I HA 0.825 4.999 4.170 0.007 0.000 0.293 118 I C 0.426 176.595 176.117 0.086 0.000 1.020 118 I CA -0.087 61.288 61.300 0.125 0.000 1.088 118 I CB 1.940 40.031 38.000 0.151 0.000 1.267 118 I HN 0.629 nan 8.210 nan 0.000 0.430 119 G N 5.245 114.081 108.800 0.060 0.000 2.642 119 G HA2 0.835 4.799 3.960 0.007 0.000 0.293 119 G HA3 0.835 4.799 3.960 0.007 0.000 0.293 119 G C -1.542 173.387 174.900 0.048 0.000 1.341 119 G CA -0.670 44.456 45.100 0.044 0.000 0.916 119 G HN 0.424 nan 8.290 nan 0.000 0.474 120 L N -0.061 121.188 121.223 0.043 0.000 2.333 120 L HA 0.769 5.114 4.340 0.007 0.000 0.269 120 L C -0.463 176.434 176.870 0.045 0.000 1.010 120 L CA -1.171 53.698 54.840 0.048 0.000 0.818 120 L CB 2.506 44.594 42.059 0.048 0.000 1.306 120 L HN 0.446 nan 8.230 nan 0.000 0.430 121 K N 1.942 122.373 120.400 0.053 0.000 2.687 121 K HA 0.271 4.596 4.320 0.007 0.000 0.249 121 K C -1.329 175.316 176.600 0.075 0.000 0.994 121 K CA -0.294 56.029 56.287 0.060 0.000 0.913 121 K CB 1.315 33.846 32.500 0.052 0.000 1.202 121 K HN 0.433 nan 8.250 nan 0.000 0.460 122 Q N 3.392 123.240 119.800 0.079 0.000 2.361 122 Q HA 0.227 4.572 4.340 0.007 0.000 0.250 122 Q C -0.310 175.760 176.000 0.117 0.000 1.023 122 Q CA -0.814 55.041 55.803 0.086 0.000 0.915 122 Q CB 1.255 30.036 28.738 0.071 0.000 1.238 122 Q HN 0.399 nan 8.270 nan 0.000 0.451 123 V N 2.971 122.970 119.914 0.141 0.000 2.599 123 V HA -0.001 4.124 4.120 0.007 0.000 0.300 123 V C 0.544 176.760 176.094 0.203 0.000 1.034 123 V CA 0.241 62.669 62.300 0.212 0.000 1.115 123 V CB 0.363 32.327 31.823 0.235 0.000 0.934 123 V HN 0.797 nan 8.190 nan 0.000 0.485 124 S N 1.867 117.704 115.700 0.229 0.000 2.600 124 S HA 0.400 4.875 4.470 0.007 0.000 0.300 124 S C 0.934 175.716 174.600 0.302 0.000 1.087 124 S CA -0.019 58.294 58.200 0.188 0.000 0.965 124 S CB 1.694 64.968 63.200 0.122 0.000 1.089 124 S HN 0.905 nan 8.310 nan 0.000 0.496 125 T N -1.183 113.490 114.554 0.198 0.000 3.072 125 T HA -0.140 4.214 4.350 0.007 0.000 0.266 125 T C 1.490 176.344 174.700 0.257 0.000 1.127 125 T CA 1.196 63.388 62.100 0.153 0.000 1.107 125 T CB -0.999 67.856 68.868 -0.022 0.000 0.910 125 T HN 0.814 nan 8.240 nan 0.000 0.513 126 N N 1.966 120.766 118.700 0.167 0.000 2.166 126 N HA -0.154 4.590 4.740 0.007 0.000 0.186 126 N C 0.624 176.137 175.510 0.005 0.000 1.019 126 N CA 0.688 53.786 53.050 0.080 0.000 0.856 126 N CB -0.418 38.094 38.487 0.040 0.000 0.993 126 N HN 0.665 nan 8.380 nan 0.000 0.426 127 E N 1.686 121.792 120.200 -0.157 0.000 2.435 127 E HA 0.009 4.363 4.350 0.007 0.000 0.256 127 E C -1.504 174.676 176.600 -0.699 0.000 1.245 127 E CA -1.231 54.844 56.400 -0.541 0.000 0.989 127 E CB -0.049 29.070 29.700 -0.968 0.000 0.983 127 E HN 0.253 nan 8.360 nan 0.000 0.480 128 P HA -0.153 nan 4.420 nan 0.000 0.214 128 P C 1.522 178.617 177.300 -0.341 0.000 1.167 128 P CA 1.096 63.991 63.100 -0.342 0.000 0.882 128 P CB -0.226 31.411 31.700 -0.106 0.000 0.777 129 F N 2.180 122.031 119.950 -0.165 0.000 2.239 129 F HA -0.227 4.306 4.527 0.009 0.000 0.305 129 F C 1.774 177.495 175.800 -0.132 0.000 1.289 129 F CA 0.124 58.044 58.000 -0.133 0.000 1.259 129 F CB -2.856 36.028 39.000 -0.193 0.000 0.907 129 F HN -0.077 nan 8.300 nan 0.000 0.579 139 I N 1.488 122.118 120.570 0.100 0.000 2.648 139 I HA 0.700 4.874 4.170 0.007 0.000 0.304 139 I C 0.565 176.858 176.117 0.294 0.000 1.009 139 I CA -1.407 59.987 61.300 0.157 0.000 1.114 139 I CB 2.197 40.234 38.000 0.061 0.000 1.293 139 I HN 0.887 nan 8.210 nan 0.000 0.449 140 M N 6.004 125.747 119.600 0.239 0.000 2.184 140 M HA 0.361 4.845 4.480 0.007 0.000 0.351 140 M C -2.322 173.938 176.300 -0.066 0.000 1.395 140 M CA -1.173 54.213 55.300 0.144 0.000 1.117 140 M CB 0.663 33.286 32.600 0.038 0.000 1.708 140 M HN 0.232 nan 8.290 nan 0.000 0.468 141 P HA 0.052 nan 4.420 nan 0.000 0.264 141 P C 0.520 177.595 177.300 -0.374 0.000 1.193 141 P CA 0.232 63.195 63.100 -0.227 0.000 0.763 141 P CB 0.731 32.329 31.700 -0.170 0.000 0.810 142 G N 3.019 111.438 108.800 -0.635 0.000 2.476 142 G HA2 -0.294 3.670 3.960 0.007 0.000 0.218 142 G HA3 -0.294 3.670 3.960 0.007 0.000 0.218 142 G C 1.439 176.127 174.900 -0.353 0.000 1.164 142 G CA 1.269 45.720 45.100 -1.081 0.000 0.768 142 G HN 0.485 nan 8.290 nan 0.000 0.560 143 V N -0.540 119.193 119.914 -0.302 0.000 2.380 143 V HA -0.153 3.972 4.120 0.007 0.000 0.251 143 V C 2.690 178.748 176.094 -0.059 0.000 1.063 143 V CA 1.928 64.225 62.300 -0.005 0.000 1.055 143 V CB -0.626 31.151 31.823 -0.076 0.000 0.657 143 V HN 0.340 nan 8.190 nan 0.000 0.455 144 L N -0.469 120.620 121.223 -0.223 0.000 2.291 144 L HA -0.120 4.224 4.340 0.007 0.000 0.214 144 L C 2.951 179.698 176.870 -0.204 0.000 1.120 144 L CA 1.575 56.213 54.840 -0.336 0.000 0.799 144 L CB -0.494 41.203 42.059 -0.602 0.000 0.925 144 L HN 0.408 nan 8.230 nan 0.000 0.446 145 Q N -0.189 119.563 119.800 -0.080 0.000 2.119 145 Q HA -0.151 4.193 4.340 0.007 0.000 0.201 145 Q C 2.282 178.331 176.000 0.082 0.000 0.972 145 Q CA 1.144 56.962 55.803 0.025 0.000 0.847 145 Q CB 0.083 28.924 28.738 0.172 0.000 0.903 145 Q HN 0.497 nan 8.270 nan 0.000 0.433 146 I N 0.678 121.347 120.570 0.165 0.000 2.286 146 I HA -0.233 3.941 4.170 0.007 0.000 0.248 146 I C 2.301 178.500 176.117 0.137 0.000 1.115 146 I CA 1.251 62.646 61.300 0.159 0.000 1.392 146 I CB -0.626 37.496 38.000 0.204 0.000 1.065 146 I HN 0.272 nan 8.210 nan 0.000 0.418 147 E N 1.933 122.169 120.200 0.060 0.000 2.031 147 E HA -0.173 4.182 4.350 0.007 0.000 0.193 147 E C 2.218 178.831 176.600 0.021 0.000 0.994 147 E CA 1.873 58.294 56.400 0.036 0.000 0.800 147 E CB -0.261 29.346 29.700 -0.155 0.000 0.752 147 E HN 0.343 nan 8.360 nan 0.000 0.447 148 A N 0.439 123.239 122.820 -0.032 0.000 1.927 148 A HA -0.209 4.115 4.320 0.007 0.000 0.220 148 A C 2.389 179.967 177.584 -0.010 0.000 1.185 148 A CA 1.847 53.870 52.037 -0.023 0.000 0.639 148 A CB -0.897 18.075 19.000 -0.048 0.000 0.820 148 A HN 0.377 nan 8.150 nan 0.000 0.451 149 L N -1.210 120.010 121.223 -0.005 0.000 2.095 149 L HA -0.062 4.282 4.340 0.007 0.000 0.204 149 L C 3.050 179.906 176.870 -0.024 0.000 1.080 149 L CA 0.973 55.801 54.840 -0.020 0.000 0.759 149 L CB -0.407 41.639 42.059 -0.023 0.000 0.914 149 L HN 0.402 nan 8.230 nan 0.000 0.439 150 A N -0.627 122.191 122.820 -0.003 0.000 1.986 150 A HA -0.300 4.025 4.320 0.007 0.000 0.220 150 A C 2.174 179.757 177.584 -0.002 0.000 1.171 150 A CA 1.926 53.930 52.037 -0.054 0.000 0.640 150 A CB -0.472 18.448 19.000 -0.133 0.000 0.811 150 A HN 0.559 nan 8.150 nan 0.000 0.451 151 Q N -1.001 118.803 119.800 0.007 0.000 2.137 151 Q HA 0.060 4.404 4.340 0.007 0.000 0.198 151 Q C 2.116 178.074 176.000 -0.070 0.000 0.960 151 Q CA 0.804 56.602 55.803 -0.009 0.000 0.847 151 Q CB -0.222 28.509 28.738 -0.011 0.000 0.915 151 Q HN 0.628 nan 8.270 nan 0.000 0.448 152 L N 0.514 121.696 121.223 -0.069 0.000 2.046 152 L HA -0.176 4.168 4.340 0.007 0.000 0.208 152 L C 2.251 179.032 176.870 -0.148 0.000 1.077 152 L CA 1.427 56.216 54.840 -0.085 0.000 0.747 152 L CB -0.584 41.440 42.059 -0.058 0.000 0.896 152 L HN 0.222 nan 8.230 nan 0.000 0.432 153 A N -0.228 122.477 122.820 -0.192 0.000 1.873 153 A HA -0.125 4.200 4.320 0.007 0.000 0.215 153 A C 2.329 179.597 177.584 -0.527 0.000 1.186 153 A CA 1.555 53.384 52.037 -0.346 0.000 0.616 153 A CB -1.257 17.532 19.000 -0.351 0.000 0.823 153 A HN 0.476 nan 8.150 nan 0.000 0.442 154 G N 0.182 108.675 108.800 -0.512 0.000 2.469 154 G HA2 -0.257 3.708 3.960 0.007 0.000 0.219 154 G HA3 -0.257 3.708 3.960 0.007 0.000 0.219 154 G C 1.511 176.256 174.900 -0.258 0.000 1.150 154 G CA 1.200 46.027 45.100 -0.454 0.000 0.763 154 G HN 0.487 nan 8.290 nan 0.000 0.561 155 I N 0.016 120.482 120.570 -0.172 0.000 2.264 155 I HA -0.172 4.002 4.170 0.007 0.000 0.248 155 I C 2.583 178.621 176.117 -0.133 0.000 1.111 155 I CA 0.731 61.964 61.300 -0.111 0.000 1.382 155 I CB -0.175 37.771 38.000 -0.089 0.000 1.060 155 I HN 0.197 nan 8.210 nan 0.000 0.418 156 L N 0.121 121.226 121.223 -0.198 0.000 2.109 156 L HA -0.158 4.186 4.340 0.007 0.000 0.207 156 L C 2.523 179.271 176.870 -0.204 0.000 1.086 156 L CA 1.725 56.450 54.840 -0.193 0.000 0.760 156 L CB -0.491 41.433 42.059 -0.225 0.000 0.910 156 L HN 0.244 nan 8.230 nan 0.000 0.437 157 C N -0.872 118.221 119.300 -0.344 0.000 2.429 157 C HA -0.137 4.327 4.460 0.007 0.000 0.277 157 C C 2.669 177.600 174.990 -0.099 0.000 1.262 157 C CA 0.823 59.606 59.018 -0.391 0.000 1.733 157 C CB -1.097 26.053 27.740 -0.984 0.000 2.010 157 C HN 0.626 nan 8.230 nan 0.000 0.483 158 L N 0.990 122.197 121.223 -0.027 0.000 2.127 158 L HA -0.107 4.237 4.340 0.007 0.000 0.211 158 L C 2.294 179.201 176.870 0.062 0.000 1.089 158 L CA 1.904 56.810 54.840 0.109 0.000 0.757 158 L CB -0.561 41.546 42.059 0.080 0.000 0.899 158 L HN 0.189 nan 8.230 nan 0.000 0.434 159 K N -0.639 119.764 120.400 0.006 0.000 2.296 159 K HA 0.136 4.460 4.320 0.007 0.000 0.200 159 K C 2.296 178.909 176.600 0.021 0.000 1.048 159 K CA 0.981 57.268 56.287 0.000 0.000 0.966 159 K CB -0.688 31.790 32.500 -0.038 0.000 0.754 159 K HN 0.490 nan 8.250 nan 0.000 0.466 160 S N 1.796 117.530 115.700 0.058 0.000 2.353 160 S HA -0.170 4.304 4.470 0.007 0.000 0.222 160 S C 1.389 176.014 174.600 0.042 0.000 1.035 160 S CA 1.924 60.191 58.200 0.112 0.000 1.025 160 S CB -1.023 62.388 63.200 0.351 0.000 0.902 160 S HN 0.508 nan 8.310 nan 0.000 0.440 168 L N 1.302 122.242 121.223 -0.473 0.000 2.343 168 L HA 0.645 4.989 4.340 0.007 0.000 0.275 168 L C -0.951 175.636 176.870 -0.471 0.000 1.056 168 L CA -0.044 54.624 54.840 -0.285 0.000 0.804 168 L CB 0.700 42.690 42.059 -0.114 0.000 1.203 168 L HN 0.184 nan 8.230 nan 0.000 0.440 169 F N 3.959 123.981 119.950 0.120 0.000 2.539 169 F HA 0.489 5.022 4.527 0.009 0.000 0.328 169 F C -0.500 175.452 175.800 0.254 0.000 1.148 169 F CA -0.990 57.124 58.000 0.189 0.000 0.940 169 F CB 1.424 40.533 39.000 0.181 0.000 1.194 169 F HN 0.155 nan 8.300 nan 0.000 0.438 170 L N 1.105 122.558 121.223 0.384 0.000 2.334 170 L HA 0.573 4.917 4.340 0.007 0.000 0.275 170 L C -0.811 176.232 176.870 0.289 0.000 1.036 170 L CA -0.755 54.267 54.840 0.303 0.000 0.807 170 L CB 0.824 42.993 42.059 0.183 0.000 1.231 170 L HN 0.580 nan 8.230 nan 0.000 0.438 171 F N 2.284 122.232 119.950 -0.004 0.000 2.494 171 F HA 0.402 4.932 4.527 0.005 0.000 0.369 171 F C 0.991 176.674 175.800 -0.195 0.000 1.098 171 F CA -0.286 57.532 58.000 -0.304 0.000 1.154 171 F CB 1.362 40.226 39.000 -0.227 0.000 1.103 171 F HN 0.894 nan 8.300 nan 0.000 0.549 172 A N 4.337 127.227 122.820 0.117 0.000 2.108 172 A HA 0.538 4.863 4.320 0.007 0.000 0.206 172 A C 0.681 178.205 177.584 -0.101 0.000 1.212 172 A CA 0.610 52.641 52.037 -0.009 0.000 0.843 172 A CB 0.105 19.129 19.000 0.039 0.000 0.902 172 A HN 0.806 nan 8.150 nan 0.000 0.477 173 G N -1.768 106.978 108.800 -0.090 0.000 2.646 173 G HA2 0.520 4.484 3.960 0.007 0.000 0.291 173 G HA3 0.520 4.484 3.960 0.007 0.000 0.291 173 G C -1.912 172.961 174.900 -0.044 0.000 1.445 173 G CA 0.130 45.155 45.100 -0.125 0.000 0.814 173 G HN 0.942 nan 8.290 nan 0.000 0.495 174 V N 0.095 119.958 119.914 -0.085 0.000 2.924 174 V HA 0.736 4.860 4.120 0.007 0.000 0.300 174 V C -1.929 174.133 176.094 -0.052 0.000 1.227 174 V CA -0.563 61.730 62.300 -0.011 0.000 0.954 174 V CB 2.241 34.056 31.823 -0.012 0.000 1.055 174 V HN 1.025 nan 8.190 nan 0.000 0.429 175 D N 3.162 123.537 120.400 -0.042 0.000 2.552 175 D HA 0.703 5.347 4.640 0.007 0.000 0.239 175 D C 0.423 176.671 176.300 -0.087 0.000 1.139 175 D CA 0.609 54.571 54.000 -0.064 0.000 0.914 175 D CB 2.175 42.949 40.800 -0.044 0.000 1.461 175 D HN 1.394 nan 8.370 nan 0.000 0.462 176 G N 0.887 109.628 108.800 -0.099 0.000 2.338 176 G HA2 -0.116 3.848 3.960 0.007 0.000 0.296 176 G HA3 -0.116 3.848 3.960 0.007 0.000 0.296 176 G C 0.244 175.035 174.900 -0.182 0.000 1.040 176 G CA 0.472 45.502 45.100 -0.117 0.000 1.004 176 G HN 0.969 nan 8.290 nan 0.000 0.509 177 V N -2.269 117.487 119.914 -0.263 0.000 2.465 177 V HA 0.929 5.053 4.120 0.007 0.000 0.279 177 V C 0.154 175.915 176.094 -0.554 0.000 1.045 177 V CA -1.322 60.704 62.300 -0.456 0.000 0.938 177 V CB 1.643 33.087 31.823 -0.631 0.000 0.986 177 V HN 0.368 nan 8.190 nan 0.000 0.467 178 R N 5.472 125.647 120.500 -0.542 0.000 2.532 178 R HA 0.529 4.873 4.340 0.007 0.000 0.297 178 R C -1.396 174.676 176.300 -0.381 0.000 0.984 178 R CA -0.487 55.380 56.100 -0.389 0.000 0.884 178 R CB 1.537 31.727 30.300 -0.185 0.000 1.182 178 R HN 0.880 nan 8.270 nan 0.000 0.442 179 W N 5.821 127.105 121.300 -0.027 0.000 2.288 179 W HA 0.307 4.971 4.660 0.008 0.000 0.325 179 W C 0.445 176.954 176.519 -0.017 0.000 1.019 179 W CA -0.734 56.594 57.345 -0.027 0.000 1.403 179 W CB 0.905 30.349 29.460 -0.026 0.000 1.226 179 W HN 0.581 nan 8.180 nan 0.000 0.391 180 K N 2.126 122.618 120.400 0.153 0.000 2.056 180 K HA 0.008 4.333 4.320 0.007 0.000 0.205 180 K C 0.691 177.350 176.600 0.098 0.000 1.035 180 K CA 0.556 56.902 56.287 0.099 0.000 0.955 180 K CB 0.480 33.015 32.500 0.057 0.000 0.769 180 K HN 0.094 nan 8.250 nan 0.000 0.447 181 K N 1.716 122.174 120.400 0.096 0.000 2.166 181 K HA 0.305 4.629 4.320 0.007 0.000 0.245 181 K C -2.838 173.809 176.600 0.078 0.000 0.967 181 K CA -2.046 54.287 56.287 0.077 0.000 0.863 181 K CB 1.755 34.295 32.500 0.067 0.000 1.107 181 K HN -0.245 nan 8.250 nan 0.000 0.436 182 P HA 0.164 nan 4.420 nan 0.000 0.290 182 P C -1.400 175.929 177.300 0.047 0.000 1.276 182 P CA -0.682 62.441 63.100 0.038 0.000 0.808 182 P CB 1.385 33.099 31.700 0.024 0.000 0.966 183 V N 4.740 124.682 119.914 0.047 0.000 2.364 183 V HA 0.254 4.378 4.120 0.007 0.000 0.272 183 V C 0.378 176.526 176.094 0.090 0.000 1.036 183 V CA -0.250 62.089 62.300 0.066 0.000 0.880 183 V CB 0.276 32.134 31.823 0.058 0.000 0.991 183 V HN 0.358 nan 8.190 nan 0.000 0.460 184 L N 6.257 127.533 121.223 0.089 0.000 2.358 184 L HA 0.590 4.934 4.340 0.007 0.000 0.268 184 L C -2.475 174.470 176.870 0.124 0.000 1.032 184 L CA -2.279 52.616 54.840 0.091 0.000 0.805 184 L CB 1.336 43.426 42.059 0.050 0.000 1.253 184 L HN 0.342 nan 8.230 nan 0.000 0.452 185 P HA 0.133 nan 4.420 nan 0.000 0.268 185 P C 0.635 177.990 177.300 0.092 0.000 1.205 185 P CA 0.638 63.825 63.100 0.146 0.000 0.771 185 P CB 0.893 32.630 31.700 0.061 0.000 0.858 186 G N 1.575 110.438 108.800 0.104 0.000 2.234 186 G HA2 -0.191 3.774 3.960 0.007 0.000 0.235 186 G HA3 -0.191 3.774 3.960 0.007 0.000 0.235 186 G C 0.067 175.009 174.900 0.071 0.000 0.997 186 G CA -0.286 44.858 45.100 0.073 0.000 0.623 186 G HN 0.496 nan 8.290 nan 0.000 0.514 187 D N 1.122 121.572 120.400 0.083 0.000 2.372 187 D HA 0.507 5.152 4.640 0.007 0.000 0.243 187 D C 0.295 176.643 176.300 0.080 0.000 1.121 187 D CA 0.745 54.791 54.000 0.077 0.000 0.898 187 D CB 0.995 41.844 40.800 0.083 0.000 1.202 187 D HN 0.049 nan 8.370 nan 0.000 0.428 188 T N 2.498 117.094 114.554 0.071 0.000 2.853 188 T HA 0.269 4.623 4.350 0.007 0.000 0.317 188 T C 0.380 175.125 174.700 0.075 0.000 1.059 188 T CA -0.557 61.585 62.100 0.069 0.000 0.954 188 T CB 0.203 69.106 68.868 0.059 0.000 0.994 188 T HN 0.127 nan 8.240 nan 0.000 0.479 189 L N 3.846 125.113 121.223 0.074 0.000 2.410 189 L HA 0.260 4.605 4.340 0.007 0.000 0.273 189 L C 0.150 177.065 176.870 0.076 0.000 1.144 189 L CA 0.187 55.068 54.840 0.069 0.000 0.863 189 L CB 0.590 42.679 42.059 0.051 0.000 1.140 189 L HN 0.569 nan 8.230 nan 0.000 0.463 190 T N 5.936 120.553 114.554 0.106 0.000 2.809 190 T HA 0.541 4.895 4.350 0.007 0.000 0.296 190 T C -0.160 174.623 174.700 0.137 0.000 1.015 190 T CA -0.415 61.767 62.100 0.137 0.000 0.954 190 T CB 1.016 69.995 68.868 0.185 0.000 0.950 190 T HN 0.444 nan 8.240 nan 0.000 0.450 191 M N 2.642 122.288 119.600 0.078 0.000 2.664 191 M HA 0.567 5.052 4.480 0.007 0.000 0.314 191 M C -0.473 175.857 176.300 0.050 0.000 1.200 191 M CA -0.888 54.422 55.300 0.016 0.000 0.916 191 M CB 2.525 35.115 32.600 -0.016 0.000 1.717 191 M HN 0.477 nan 8.290 nan 0.000 0.470 192 Q N 1.320 121.130 119.800 0.017 0.000 2.281 192 Q HA 0.737 5.082 4.340 0.007 0.000 0.263 192 Q C -2.247 173.749 176.000 -0.007 0.000 0.989 192 Q CA -0.548 55.282 55.803 0.044 0.000 0.852 192 Q CB 2.271 31.080 28.738 0.119 0.000 1.337 192 Q HN 0.893 nan 8.270 nan 0.000 0.418 193 A N 3.729 126.534 122.820 -0.024 0.000 2.337 193 A HA 0.777 5.101 4.320 0.007 0.000 0.331 193 A C -1.034 176.515 177.584 -0.058 0.000 1.137 193 A CA -0.704 51.297 52.037 -0.059 0.000 0.807 193 A CB 1.135 20.077 19.000 -0.098 0.000 1.250 193 A HN 0.803 nan 8.150 nan 0.000 0.468 194 N N 1.504 120.160 118.700 -0.072 0.000 2.314 194 N HA 0.239 4.984 4.740 0.007 0.000 0.294 194 N C -1.279 174.156 175.510 -0.126 0.000 1.029 194 N CA -0.591 52.414 53.050 -0.075 0.000 0.845 194 N CB 2.166 40.627 38.487 -0.045 0.000 1.321 194 N HN 0.584 nan 8.380 nan 0.000 0.481 195 L N 4.351 125.476 121.223 -0.162 0.000 2.385 195 L HA 0.136 4.480 4.340 0.007 0.000 0.281 195 L C 0.882 177.636 176.870 -0.194 0.000 1.106 195 L CA 0.048 54.735 54.840 -0.254 0.000 0.856 195 L CB -0.005 41.862 42.059 -0.321 0.000 1.186 195 L HN 0.512 nan 8.230 nan 0.000 0.453 196 I N 3.368 123.830 120.570 -0.180 0.000 2.185 196 I HA -0.087 4.087 4.170 0.007 0.000 0.235 196 I C 1.514 177.563 176.117 -0.114 0.000 1.069 196 I CA 1.231 62.464 61.300 -0.112 0.000 1.354 196 I CB -0.878 37.077 38.000 -0.075 0.000 1.093 196 I HN 0.749 nan 8.210 nan 0.000 0.411 197 S N -1.479 114.135 115.700 -0.143 0.000 3.081 197 S HA 0.555 5.029 4.470 0.007 0.000 0.316 197 S C -0.533 173.987 174.600 -0.133 0.000 1.089 197 S CA -0.470 57.684 58.200 -0.077 0.000 0.897 197 S CB 2.278 65.480 63.200 0.003 0.000 1.358 197 S HN 0.185 nan 8.310 nan 0.000 0.678 198 F N 0.283 120.233 119.950 0.000 0.000 2.426 198 F HA 0.301 4.834 4.527 0.010 0.000 0.376 198 F C 0.719 176.538 175.800 0.030 0.000 1.348 198 F CA -0.588 57.416 58.000 0.007 0.000 1.022 198 F CB 0.246 39.243 39.000 -0.005 0.000 1.740 198 F HN 0.748 nan 8.300 nan 0.000 0.472 199 K N 0.529 121.063 120.400 0.223 0.000 2.307 199 K HA 0.243 4.568 4.320 0.007 0.000 0.219 199 K C 0.602 177.296 176.600 0.157 0.000 1.220 199 K CA 0.430 56.806 56.287 0.148 0.000 1.208 199 K CB -0.316 32.247 32.500 0.104 0.000 1.270 199 K HN 0.239 nan 8.250 nan 0.000 0.225 200 S N 0.513 116.306 115.700 0.155 0.000 2.699 200 S HA 0.062 4.536 4.470 0.007 0.000 0.251 200 S C 1.650 176.292 174.600 0.070 0.000 1.179 200 S CA 0.294 58.574 58.200 0.132 0.000 1.200 200 S CB -0.282 62.992 63.200 0.124 0.000 0.848 200 S HN 0.836 nan 8.310 nan 0.000 0.472 201 S N 1.978 117.718 115.700 0.067 0.000 2.315 201 S HA -0.018 4.457 4.470 0.007 0.000 0.196 201 S C 1.397 176.029 174.600 0.053 0.000 1.045 201 S CA 0.596 58.823 58.200 0.045 0.000 1.055 201 S CB -0.465 62.762 63.200 0.045 0.000 0.963 201 S HN 0.480 nan 8.310 nan 0.000 0.439 202 L N 2.155 123.414 121.223 0.060 0.000 2.955 202 L HA 0.334 4.679 4.340 0.007 0.000 0.260 202 L C 1.145 178.067 176.870 0.086 0.000 1.146 202 L CA 0.446 55.324 54.840 0.063 0.000 0.905 202 L CB -2.120 39.976 42.059 0.061 0.000 1.136 202 L HN 0.487 nan 8.230 nan 0.000 0.438 203 G N 0.546 109.404 108.800 0.097 0.000 2.290 203 G HA2 -0.251 3.713 3.960 0.007 0.000 0.270 203 G HA3 -0.251 3.713 3.960 0.007 0.000 0.270 203 G C -0.245 174.773 174.900 0.198 0.000 0.891 203 G CA 0.447 45.628 45.100 0.136 0.000 1.321 203 G HN 0.450 nan 8.290 nan 0.000 0.425 204 I N 0.279 120.991 120.570 0.236 0.000 2.680 204 I HA 0.609 4.784 4.170 0.007 0.000 0.291 204 I C 0.084 176.364 176.117 0.272 0.000 1.244 204 I CA -0.740 60.709 61.300 0.249 0.000 1.042 204 I CB 2.063 40.162 38.000 0.164 0.000 1.277 204 I HN 0.597 nan 8.210 nan 0.000 0.423 205 A N 6.510 129.488 122.820 0.264 0.000 2.354 205 A HA 0.914 5.238 4.320 0.007 0.000 0.321 205 A C -1.184 176.463 177.584 0.105 0.000 1.125 205 A CA -0.632 51.478 52.037 0.121 0.000 0.799 205 A CB 1.617 20.580 19.000 -0.062 0.000 1.293 205 A HN 0.519 nan 8.150 nan 0.000 0.452 206 K N 2.181 122.563 120.400 -0.031 0.000 2.601 206 K HA 0.501 4.825 4.320 0.007 0.000 0.249 206 K C -1.657 174.898 176.600 -0.075 0.000 0.966 206 K CA -0.382 55.911 56.287 0.011 0.000 0.827 206 K CB 1.712 34.214 32.500 0.004 0.000 1.178 206 K HN 0.516 nan 8.250 nan 0.000 0.437 207 L N 1.367 122.581 121.223 -0.014 0.000 2.323 207 L HA 0.506 4.851 4.340 0.007 0.000 0.265 207 L C 0.752 177.605 176.870 -0.029 0.000 1.012 207 L CA -0.729 54.063 54.840 -0.081 0.000 0.820 207 L CB 1.832 43.803 42.059 -0.146 0.000 1.334 207 L HN 0.749 nan 8.230 nan 0.000 0.427 208 S N -0.248 115.420 115.700 -0.054 0.000 2.739 208 S HA 0.978 5.452 4.470 0.007 0.000 0.306 208 S C -0.243 174.324 174.600 -0.055 0.000 1.115 208 S CA -0.438 57.735 58.200 -0.045 0.000 0.985 208 S CB 2.504 65.676 63.200 -0.046 0.000 1.133 208 S HN 0.952 nan 8.310 nan 0.000 0.541 209 G N -0.588 108.173 108.800 -0.065 0.000 2.732 209 G HA2 0.564 4.528 3.960 0.007 0.000 0.296 209 G HA3 0.564 4.528 3.960 0.007 0.000 0.296 209 G C -1.819 173.006 174.900 -0.125 0.000 1.448 209 G CA -0.589 44.462 45.100 -0.081 0.000 0.911 209 G HN 1.067 nan 8.290 nan 0.000 0.528 210 V N -0.224 119.587 119.914 -0.171 0.000 2.971 210 V HA 0.943 5.067 4.120 0.007 0.000 0.309 210 V C 0.392 176.212 176.094 -0.456 0.000 1.130 210 V CA -0.319 61.783 62.300 -0.330 0.000 0.964 210 V CB 2.142 33.730 31.823 -0.392 0.000 1.029 210 V HN 1.350 nan 8.190 nan 0.000 0.427 211 G N 1.480 109.961 108.800 -0.533 0.000 2.566 211 G HA2 0.747 4.711 3.960 0.007 0.000 0.311 211 G HA3 0.747 4.711 3.960 0.007 0.000 0.311 211 G C -1.943 172.644 174.900 -0.520 0.000 1.322 211 G CA -0.417 44.440 45.100 -0.405 0.000 0.969 211 G HN 0.452 nan 8.290 nan 0.000 0.490 212 Y N 0.047 120.358 120.300 0.018 0.000 2.570 212 Y HA 0.682 5.230 4.550 -0.003 0.000 0.345 212 Y C -0.127 175.788 175.900 0.025 0.000 1.014 212 Y CA -1.171 56.940 58.100 0.019 0.000 1.063 212 Y CB 2.791 41.257 38.460 0.009 0.000 1.272 212 Y HN 0.364 nan 8.280 nan 0.000 0.477 213 V N 1.969 122.002 119.914 0.198 0.000 2.525 213 V HA 0.274 4.399 4.120 0.007 0.000 0.299 213 V C -0.586 175.571 176.094 0.104 0.000 1.034 213 V CA -1.314 61.060 62.300 0.123 0.000 0.863 213 V CB 1.380 33.259 31.823 0.092 0.000 0.999 213 V HN 0.874 nan 8.190 nan 0.000 0.423 214 N N 3.892 122.638 118.700 0.077 0.000 2.705 214 N HA -0.204 4.541 4.740 0.007 0.000 0.255 214 N C 1.217 176.746 175.510 0.032 0.000 1.008 214 N CA 1.816 54.893 53.050 0.045 0.000 0.742 214 N CB -0.878 37.632 38.487 0.039 0.000 0.906 214 N HN 1.560 nan 8.380 nan 0.000 0.541 215 G N -1.380 107.431 108.800 0.019 0.000 2.196 215 G HA2 -0.370 3.594 3.960 0.007 0.000 0.268 215 G HA3 -0.370 3.594 3.960 0.007 0.000 0.268 215 G C 0.085 174.986 174.900 0.001 0.000 0.975 215 G CA 1.044 46.111 45.100 -0.054 0.000 0.648 215 G HN 0.562 nan 8.290 nan 0.000 0.538 216 K N 0.219 120.683 120.400 0.107 0.000 2.323 216 K HA 0.545 4.870 4.320 0.007 0.000 0.259 216 K C 0.322 177.072 176.600 0.249 0.000 0.947 216 K CA -0.955 55.419 56.287 0.145 0.000 0.819 216 K CB 2.689 35.241 32.500 0.087 0.000 1.109 216 K HN 0.003 nan 8.250 nan 0.000 0.429 217 V N 4.286 124.375 119.914 0.293 0.000 2.475 217 V HA -0.083 4.042 4.120 0.007 0.000 0.292 217 V C 1.268 177.402 176.094 0.068 0.000 1.003 217 V CA 0.409 62.818 62.300 0.181 0.000 1.120 217 V CB 0.304 32.203 31.823 0.128 0.000 0.937 217 V HN 0.731 nan 8.190 nan 0.000 0.476 218 V N 3.487 123.413 119.914 0.020 0.000 3.621 218 V HA 0.518 4.642 4.120 0.007 0.000 0.263 218 V C 0.484 176.609 176.094 0.052 0.000 1.272 218 V CA 0.443 62.774 62.300 0.051 0.000 1.080 218 V CB 0.207 32.071 31.823 0.068 0.000 0.816 218 V HN 0.628 nan 8.190 nan 0.000 0.451 219 I N 0.416 120.959 120.570 -0.045 0.000 2.787 219 I HA 0.539 4.713 4.170 0.007 0.000 0.294 219 I C -2.146 173.858 176.117 -0.189 0.000 1.365 219 I CA -0.430 60.815 61.300 -0.093 0.000 1.029 219 I CB 2.304 40.288 38.000 -0.026 0.000 1.313 219 I HN 0.101 nan 8.210 nan 0.000 0.431 220 N N 7.399 125.962 118.700 -0.228 0.000 2.249 220 N HA 0.631 5.375 4.740 0.007 0.000 0.296 220 N C -1.523 173.845 175.510 -0.236 0.000 1.051 220 N CA -0.300 52.628 53.050 -0.203 0.000 0.815 220 N CB 2.786 41.182 38.487 -0.151 0.000 1.487 220 N HN 0.457 nan 8.380 nan 0.000 0.475 221 I N 1.558 122.023 120.570 -0.175 0.000 2.468 221 I HA 0.157 4.331 4.170 0.007 0.000 0.284 221 I C 1.156 177.213 176.117 -0.099 0.000 1.038 221 I CA -0.266 60.943 61.300 -0.152 0.000 1.083 221 I CB 1.789 39.723 38.000 -0.110 0.000 1.223 221 I HN 0.375 nan 8.210 nan 0.000 0.443 222 S N 3.383 119.027 115.700 -0.093 0.000 2.348 222 S HA -0.103 4.372 4.470 0.007 0.000 0.221 222 S C 0.650 175.225 174.600 -0.042 0.000 1.033 222 S CA 1.276 59.438 58.200 -0.063 0.000 1.010 222 S CB -0.002 63.162 63.200 -0.060 0.000 0.891 222 S HN 0.708 nan 8.310 nan 0.000 0.442 223 E N -0.111 120.071 120.200 -0.030 0.000 2.278 223 E HA 0.414 4.769 4.350 0.007 0.000 0.272 223 E C -1.647 174.971 176.600 0.031 0.000 0.890 223 E CA -0.177 56.221 56.400 -0.004 0.000 0.770 223 E CB 1.081 30.778 29.700 -0.006 0.000 1.212 223 E HN 0.171 nan 8.360 nan 0.000 0.415 224 M N 2.672 122.311 119.600 0.065 0.000 2.243 224 M HA 0.334 4.818 4.480 0.007 0.000 0.324 224 M C -0.789 175.564 176.300 0.089 0.000 1.031 224 M CA -0.501 54.865 55.300 0.110 0.000 0.949 224 M CB 2.164 34.819 32.600 0.091 0.000 1.615 224 M HN 0.339 nan 8.290 nan 0.000 0.430 225 T N 3.444 118.016 114.554 0.031 0.000 2.824 225 T HA 0.698 5.052 4.350 0.007 0.000 0.280 225 T C -0.910 173.674 174.700 -0.194 0.000 0.995 225 T CA -0.226 61.891 62.100 0.028 0.000 1.009 225 T CB 0.697 69.597 68.868 0.054 0.000 0.955 225 T HN 0.262 nan 8.240 nan 0.000 0.452 226 F N 1.059 121.063 119.950 0.089 0.000 2.579 226 F HA 0.860 5.390 4.527 0.005 0.000 0.324 226 F C 0.405 176.340 175.800 0.223 0.000 1.058 226 F CA -0.835 57.251 58.000 0.143 0.000 0.944 226 F CB 1.792 40.805 39.000 0.021 0.000 1.245 226 F HN 0.747 nan 8.300 nan 0.000 0.477 227 A N 0.633 123.726 122.820 0.454 0.000 2.536 227 A HA 0.635 4.960 4.320 0.007 0.000 0.293 227 A C -0.166 177.566 177.584 0.248 0.000 1.119 227 A CA -0.526 51.718 52.037 0.345 0.000 0.654 227 A CB 0.220 19.342 19.000 0.203 0.000 1.291 227 A HN 0.876 nan 8.150 nan 0.000 0.439 228 L N 0.400 121.708 121.223 0.142 0.000 4.125 228 L HA -0.268 4.076 4.340 0.007 0.000 0.054 228 L C 1.044 177.886 176.870 -0.046 0.000 3.346 228 L CA 3.037 57.900 54.840 0.038 0.000 1.563 228 L CB -1.300 40.783 42.059 0.040 0.000 2.912 228 L HN 1.682 nan 8.230 nan 0.000 0.722 229 S N 0.000 115.687 115.700 -0.021 0.000 2.498 229 S HA 0.000 4.474 4.470 0.007 0.000 0.327 229 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 229 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517