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 1gzh_1_A DATA FIRST_RESID 95 DATA SEQUENCE SSVPSQKTYQ GSYGFRLGFL HSGTAKSVTC TYSPALNKMF CQLAKTCPVQ DATA SEQUENCE LWVDSTPPPG TRVRAMAIYK QSQHMTEVVR RCPHHERCXX XXXXAPPQHL DATA SEQUENCE IRVEGXLRVE YLDDRNTFRH SVVVPYEPPX XXXECTTIHY NYMCNSSCMG DATA SEQUENCE GMNRRPILTI ITLEDSSGNL LGRNSFEVRV CACPGRDRRT EEENLRKK 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 95 S HA 0.000 nan 4.470 nan 0.000 0.327 95 S C 0.000 174.610 174.600 0.017 0.000 1.055 95 S CA 0.000 58.207 58.200 0.012 0.000 1.107 95 S CB 0.000 63.209 63.200 0.015 0.000 0.593 96 S N -0.082 115.631 115.700 0.022 0.000 3.113 96 S HA 0.369 4.840 4.470 0.002 0.000 0.265 96 S C 0.076 174.693 174.600 0.029 0.000 1.079 96 S CA 0.816 59.033 58.200 0.029 0.000 0.892 96 S CB 0.131 63.357 63.200 0.044 0.000 0.880 96 S HN 0.932 nan 8.310 nan 0.000 0.444 97 V N 5.101 125.034 119.914 0.030 0.000 2.557 97 V HA 0.318 4.439 4.120 0.002 0.000 0.301 97 V C -2.474 173.632 176.094 0.020 0.000 1.026 97 V CA -1.296 61.022 62.300 0.029 0.000 1.137 97 V CB 0.324 32.166 31.823 0.032 0.000 0.917 97 V HN 0.369 nan 8.190 nan 0.000 0.484 98 P HA 0.143 nan 4.420 nan 0.000 0.269 98 P C -0.477 176.831 177.300 0.013 0.000 1.215 98 P CA 0.118 63.227 63.100 0.014 0.000 0.780 98 P CB 0.501 32.207 31.700 0.011 0.000 0.898 99 S N 0.927 116.635 115.700 0.014 0.000 2.576 99 S HA 0.051 4.522 4.470 0.002 0.000 0.276 99 S C 0.761 175.376 174.600 0.024 0.000 1.339 99 S CA -0.207 58.002 58.200 0.015 0.000 1.039 99 S CB 0.074 63.279 63.200 0.009 0.000 0.902 99 S HN 0.578 nan 8.310 nan 0.000 0.516 100 Q N 2.288 122.103 119.800 0.025 0.000 2.164 100 Q HA 0.295 4.636 4.340 0.002 0.000 0.226 100 Q C -0.521 175.508 176.000 0.049 0.000 0.813 100 Q CA -0.428 55.394 55.803 0.031 0.000 0.978 100 Q CB -0.018 28.729 28.738 0.015 0.000 1.149 100 Q HN 0.496 nan 8.270 nan 0.000 0.489 101 K N 2.404 122.831 120.400 0.046 0.000 2.453 101 K HA 0.091 4.412 4.320 0.002 0.000 0.280 101 K C -0.421 176.240 176.600 0.101 0.000 1.045 101 K CA 0.275 56.594 56.287 0.053 0.000 1.059 101 K CB 0.519 33.031 32.500 0.020 0.000 0.901 101 K HN 0.073 nan 8.250 nan 0.000 0.475 102 T N 3.151 117.768 114.554 0.106 0.000 2.908 102 T HA -0.077 4.274 4.350 0.002 0.000 0.301 102 T C -0.658 174.176 174.700 0.223 0.000 1.019 102 T CA 0.561 62.746 62.100 0.142 0.000 1.152 102 T CB -0.060 68.870 68.868 0.104 0.000 0.966 102 T HN 0.358 nan 8.240 nan 0.000 0.540 103 Y N 2.756 123.108 120.300 0.087 0.000 2.422 103 Y HA 0.271 4.820 4.550 -0.001 0.000 0.344 103 Y C 0.758 176.742 175.900 0.140 0.000 1.097 103 Y CA -1.166 56.992 58.100 0.095 0.000 1.307 103 Y CB 0.456 38.973 38.460 0.094 0.000 1.102 103 Y HN 0.676 nan 8.280 nan 0.000 0.520 104 Q N 3.721 123.559 119.800 0.064 0.000 2.224 104 Q HA 0.169 4.510 4.340 0.002 0.000 0.203 104 Q C 1.262 177.154 176.000 -0.179 0.000 0.970 104 Q CA 1.103 56.904 55.803 -0.004 0.000 0.865 104 Q CB 0.078 28.831 28.738 0.024 0.000 0.922 104 Q HN 1.023 nan 8.270 nan 0.000 0.445 105 G N 0.186 108.666 108.800 -0.533 0.000 2.752 105 G HA2 -0.346 3.615 3.960 0.002 0.000 0.234 105 G HA3 -0.346 3.615 3.960 0.002 0.000 0.234 105 G C 0.590 175.310 174.900 -0.300 0.000 1.367 105 G CA 0.119 44.813 45.100 -0.677 0.000 0.879 105 G HN 0.398 nan 8.290 nan 0.000 0.563 106 S N -1.623 113.866 115.700 -0.352 0.000 2.447 106 S HA -0.049 4.422 4.470 0.002 0.000 0.233 106 S C 1.662 175.967 174.600 -0.492 0.000 1.006 106 S CA 2.146 60.087 58.200 -0.432 0.000 0.957 106 S CB -0.155 62.689 63.200 -0.594 0.000 0.773 106 S HN 0.710 nan 8.310 nan 0.000 0.507 107 Y N 2.044 122.288 120.300 -0.093 0.000 2.461 107 Y HA 0.447 5.002 4.550 0.008 0.000 0.277 107 Y C 1.658 177.561 175.900 0.004 0.000 1.182 107 Y CA -0.714 57.349 58.100 -0.061 0.000 1.276 107 Y CB -0.551 37.835 38.460 -0.123 0.000 1.087 107 Y HN 0.348 nan 8.280 nan 0.000 0.519 108 G N 1.205 110.058 108.800 0.088 0.000 2.350 108 G HA2 -0.348 3.613 3.960 0.002 0.000 0.298 108 G HA3 -0.348 3.613 3.960 0.002 0.000 0.298 108 G C -0.249 174.770 174.900 0.198 0.000 1.037 108 G CA -0.205 44.958 45.100 0.105 0.000 1.074 108 G HN 0.304 nan 8.290 nan 0.000 0.511 109 F N 1.928 121.894 119.950 0.027 0.000 2.471 109 F HA 0.625 5.152 4.527 -0.001 0.000 0.365 109 F C 0.845 176.690 175.800 0.074 0.000 1.095 109 F CA -1.008 57.022 58.000 0.050 0.000 1.174 109 F CB 0.397 39.402 39.000 0.009 0.000 1.105 109 F HN 0.374 nan 8.300 nan 0.000 0.535 110 R N 5.805 126.142 120.500 -0.271 0.000 2.867 110 R HA 0.679 5.020 4.340 0.002 0.000 0.268 110 R C -1.406 174.673 176.300 -0.369 0.000 1.014 110 R CA -1.238 54.663 56.100 -0.331 0.000 0.946 110 R CB 2.052 32.287 30.300 -0.109 0.000 1.208 110 R HN 0.567 nan 8.270 nan 0.000 0.477 111 L N 0.016 121.064 121.223 -0.292 0.000 2.334 111 L HA 0.779 5.120 4.340 0.002 0.000 0.270 111 L C 0.352 177.067 176.870 -0.259 0.000 1.018 111 L CA -0.751 53.938 54.840 -0.252 0.000 0.811 111 L CB 2.110 44.014 42.059 -0.260 0.000 1.271 111 L HN 0.829 nan 8.230 nan 0.000 0.443 112 G N 0.395 108.944 108.800 -0.419 0.000 2.672 112 G HA2 0.763 4.724 3.960 0.002 0.000 0.292 112 G HA3 0.763 4.724 3.960 0.002 0.000 0.292 112 G C -1.826 172.607 174.900 -0.777 0.000 1.375 112 G CA -0.334 44.567 45.100 -0.332 0.000 0.890 112 G HN 0.286 nan 8.290 nan 0.000 0.476 113 F N -0.470 119.401 119.950 -0.132 0.000 2.591 113 F HA 0.471 4.998 4.527 0.001 0.000 0.309 113 F C 0.276 176.099 175.800 0.038 0.000 1.098 113 F CA -0.901 56.996 58.000 -0.171 0.000 0.937 113 F CB 1.993 40.629 39.000 -0.607 0.000 1.250 113 F HN 0.223 nan 8.300 nan 0.000 0.447 114 L N 1.736 123.098 121.223 0.231 0.000 2.467 114 L HA 0.165 4.506 4.340 0.002 0.000 0.270 114 L C -0.035 176.985 176.870 0.250 0.000 1.205 114 L CA -0.230 54.740 54.840 0.217 0.000 0.828 114 L CB 0.349 42.506 42.059 0.164 0.000 1.101 114 L HN 0.660 nan 8.230 nan 0.000 0.479 115 H N 1.248 120.410 119.070 0.154 0.000 2.502 115 H HA 0.442 4.999 4.556 0.002 0.000 0.327 115 H C -0.917 174.473 175.328 0.104 0.000 1.099 115 H CA -0.269 55.858 56.048 0.133 0.000 1.323 115 H CB 0.987 30.808 29.762 0.098 0.000 1.450 115 H HN 0.593 nan 8.280 nan 0.000 0.502 116 S N 2.278 117.603 115.700 -0.624 0.000 2.607 116 S HA 0.499 4.970 4.470 0.002 0.000 0.273 116 S C 0.246 174.570 174.600 -0.461 0.000 1.148 116 S CA -0.528 57.451 58.200 -0.368 0.000 0.833 116 S CB 1.626 64.762 63.200 -0.107 0.000 1.130 116 S HN 0.982 nan 8.310 nan 0.000 0.470 117 G N 0.615 109.298 108.800 -0.196 0.000 2.486 117 G HA2 0.408 4.369 3.960 0.002 0.000 0.272 117 G HA3 0.408 4.369 3.960 0.002 0.000 0.272 117 G C 0.590 175.422 174.900 -0.114 0.000 1.426 117 G CA 0.398 45.428 45.100 -0.118 0.000 1.058 117 G HN 0.910 nan 8.290 nan 0.000 0.531 118 T N -3.407 111.098 114.554 -0.083 0.000 3.170 118 T HA 0.589 4.940 4.350 0.002 0.000 0.288 118 T C 0.773 175.426 174.700 -0.078 0.000 0.992 118 T CA 0.553 62.591 62.100 -0.102 0.000 0.909 118 T CB 0.120 68.922 68.868 -0.110 0.000 1.133 118 T HN 0.905 nan 8.240 nan 0.000 0.530 119 A N 1.901 124.690 122.820 -0.052 0.000 2.540 119 A HA 0.296 4.617 4.320 0.002 0.000 0.239 119 A C 1.254 178.816 177.584 -0.036 0.000 1.061 119 A CA -0.193 51.823 52.037 -0.035 0.000 0.758 119 A CB 0.150 19.139 19.000 -0.019 0.000 0.991 119 A HN 0.514 nan 8.150 nan 0.000 0.502 120 K N 1.070 121.451 120.400 -0.031 0.000 2.442 120 K HA -0.054 4.267 4.320 0.002 0.000 0.199 120 K C 0.324 176.916 176.600 -0.014 0.000 1.044 120 K CA 1.388 57.659 56.287 -0.026 0.000 0.941 120 K CB 0.022 32.510 32.500 -0.021 0.000 0.759 120 K HN 0.405 nan 8.250 nan 0.000 0.472 121 S N 0.973 116.667 115.700 -0.010 0.000 2.222 121 S HA 0.236 4.707 4.470 0.002 0.000 0.173 121 S C -1.229 173.372 174.600 0.001 0.000 1.466 121 S CA -0.584 57.615 58.200 -0.001 0.000 1.184 121 S CB 0.906 64.107 63.200 0.002 0.000 1.168 121 S HN 0.046 nan 8.310 nan 0.000 0.475 122 V N 2.660 122.575 119.914 0.001 0.000 2.623 122 V HA 0.431 4.552 4.120 0.002 0.000 0.304 122 V C 1.117 177.224 176.094 0.022 0.000 1.054 122 V CA -0.383 61.920 62.300 0.006 0.000 0.882 122 V CB 1.900 33.718 31.823 -0.009 0.000 1.002 122 V HN 0.664 nan 8.190 nan 0.000 0.424 123 T N 1.875 116.447 114.554 0.029 0.000 2.896 123 T HA 0.026 4.377 4.350 0.002 0.000 0.263 123 T C 0.662 175.400 174.700 0.064 0.000 1.050 123 T CA 1.010 63.136 62.100 0.042 0.000 1.140 123 T CB -0.050 68.839 68.868 0.034 0.000 0.877 123 T HN 0.928 nan 8.240 nan 0.000 0.457 124 C N 1.584 120.924 119.300 0.066 0.000 2.716 124 C HA 0.713 5.174 4.460 0.002 0.000 0.366 124 C C -0.619 174.429 174.990 0.097 0.000 1.073 124 C CA -0.341 58.735 59.018 0.098 0.000 1.260 124 C CB 0.629 28.432 27.740 0.105 0.000 1.755 124 C HN 0.583 nan 8.230 nan 0.000 0.475 125 T N 4.400 119.031 114.554 0.129 0.000 2.893 125 T HA 0.603 4.954 4.350 0.002 0.000 0.293 125 T C -1.569 173.255 174.700 0.207 0.000 1.027 125 T CA -0.241 61.925 62.100 0.110 0.000 0.988 125 T CB 1.351 70.234 68.868 0.024 0.000 1.043 125 T HN 0.750 nan 8.240 nan 0.000 0.461 126 Y N 2.918 123.221 120.300 0.004 0.000 2.377 126 Y HA 0.606 5.157 4.550 0.001 0.000 0.339 126 Y C -0.006 175.873 175.900 -0.036 0.000 1.011 126 Y CA -0.690 57.368 58.100 -0.070 0.000 1.093 126 Y CB 1.532 39.877 38.460 -0.192 0.000 1.201 126 Y HN 0.585 nan 8.280 nan 0.000 0.455 127 S N 8.460 123.727 115.700 -0.722 0.000 2.474 127 S HA 0.314 4.785 4.470 0.002 0.000 0.320 127 S C -1.902 172.101 174.600 -0.994 0.000 1.067 127 S CA -1.813 56.033 58.200 -0.591 0.000 1.127 127 S CB 0.869 64.012 63.200 -0.095 0.000 0.971 127 S HN 0.696 nan 8.310 nan 0.000 0.472 128 P HA -0.082 nan 4.420 nan 0.000 0.217 128 P C 1.459 178.622 177.300 -0.229 0.000 1.150 128 P CA 1.272 64.086 63.100 -0.477 0.000 0.832 128 P CB 0.001 31.611 31.700 -0.150 0.000 0.787 129 A N 0.515 123.227 122.820 -0.181 0.000 1.865 129 A HA -0.154 4.167 4.320 0.002 0.000 0.217 129 A C 2.275 179.815 177.584 -0.073 0.000 1.191 129 A CA 1.823 53.805 52.037 -0.092 0.000 0.623 129 A CB -1.626 17.332 19.000 -0.071 0.000 0.826 129 A HN 0.199 nan 8.150 nan 0.000 0.444 130 L N -1.206 119.963 121.223 -0.089 0.000 2.592 130 L HA 0.109 4.450 4.340 0.002 0.000 0.227 130 L C 0.779 177.619 176.870 -0.051 0.000 1.127 130 L CA 0.403 55.218 54.840 -0.042 0.000 0.884 130 L CB -0.371 41.693 42.059 0.009 0.000 1.065 130 L HN 0.571 nan 8.230 nan 0.000 0.457 131 N N 1.445 120.076 118.700 -0.115 0.000 2.725 131 N HA -0.267 4.475 4.740 0.002 0.000 0.251 131 N C -0.200 175.355 175.510 0.074 0.000 1.031 131 N CA 0.784 53.843 53.050 0.014 0.000 0.720 131 N CB -0.653 37.902 38.487 0.114 0.000 0.930 131 N HN 0.471 nan 8.380 nan 0.000 0.543 132 K N 0.426 120.782 120.400 -0.075 0.000 2.464 132 K HA 0.476 4.797 4.320 0.002 0.000 0.253 132 K C -0.699 175.828 176.600 -0.123 0.000 0.933 132 K CA -0.906 55.322 56.287 -0.098 0.000 0.801 132 K CB 1.040 33.391 32.500 -0.249 0.000 1.271 132 K HN 0.285 nan 8.250 nan 0.000 0.430 133 M N 4.221 123.749 119.600 -0.120 0.000 2.336 133 M HA 0.469 4.950 4.480 0.002 0.000 0.342 133 M C -1.800 174.301 176.300 -0.331 0.000 1.128 133 M CA -0.457 54.812 55.300 -0.051 0.000 1.016 133 M CB 0.751 33.384 32.600 0.056 0.000 1.665 133 M HN 0.511 nan 8.290 nan 0.000 0.445 134 F N 4.658 124.609 119.950 0.002 0.000 2.482 134 F HA 0.688 5.216 4.527 0.002 0.000 0.331 134 F C -0.078 175.718 175.800 -0.006 0.000 1.115 134 F CA -0.530 57.457 58.000 -0.022 0.000 0.955 134 F CB 1.645 40.629 39.000 -0.027 0.000 1.136 134 F HN 0.900 nan 8.300 nan 0.000 0.452 135 C N 0.696 120.067 119.300 0.118 0.000 3.288 135 C HA 0.677 5.138 4.460 0.002 0.000 0.318 135 C C -1.070 173.973 174.990 0.089 0.000 1.356 135 C CA -1.115 57.965 59.018 0.102 0.000 1.359 135 C CB 1.388 29.188 27.740 0.101 0.000 1.688 135 C HN 0.850 nan 8.230 nan 0.000 0.467 136 Q N 0.810 120.665 119.800 0.091 0.000 2.221 136 Q HA 0.494 4.835 4.340 0.002 0.000 0.242 136 Q C -0.332 175.723 176.000 0.092 0.000 0.940 136 Q CA -0.622 55.229 55.803 0.081 0.000 0.896 136 Q CB 1.512 30.289 28.738 0.066 0.000 1.226 136 Q HN 0.753 nan 8.270 nan 0.000 0.463 137 L N 1.645 122.914 121.223 0.075 0.000 2.578 137 L HA 0.001 4.343 4.340 0.002 0.000 0.279 137 L C -0.106 176.799 176.870 0.058 0.000 1.227 137 L CA 0.415 55.294 54.840 0.064 0.000 0.900 137 L CB 0.062 42.127 42.059 0.011 0.000 1.144 137 L HN 0.980 nan 8.230 nan 0.000 0.496 138 A N 4.182 127.048 122.820 0.076 0.000 2.136 138 A HA -0.170 4.152 4.320 0.002 0.000 0.274 138 A C -0.200 177.421 177.584 0.062 0.000 1.388 138 A CA 0.943 53.017 52.037 0.061 0.000 0.741 138 A CB -1.166 17.846 19.000 0.019 0.000 1.173 138 A HN 0.603 nan 8.150 nan 0.000 0.329 139 K N 0.209 120.662 120.400 0.089 0.000 2.543 139 K HA 0.394 4.715 4.320 0.002 0.000 0.255 139 K C -0.207 176.432 176.600 0.065 0.000 0.934 139 K CA -0.574 55.750 56.287 0.063 0.000 0.810 139 K CB 1.647 34.186 32.500 0.065 0.000 1.315 139 K HN 0.434 nan 8.250 nan 0.000 0.433 140 T N 1.528 116.075 114.554 -0.011 0.000 2.765 140 T HA -0.072 4.279 4.350 0.002 0.000 0.275 140 T C 0.081 174.766 174.700 -0.024 0.000 1.007 140 T CA 0.517 62.551 62.100 -0.110 0.000 1.175 140 T CB -0.592 68.101 68.868 -0.293 0.000 0.993 140 T HN 0.424 nan 8.240 nan 0.000 0.510 141 C N 8.435 127.777 119.300 0.070 0.000 2.362 141 C HA 0.371 4.832 4.460 0.002 0.000 0.309 141 C C -1.965 173.149 174.990 0.207 0.000 1.110 141 C CA -1.715 57.428 59.018 0.209 0.000 1.485 141 C CB 0.398 28.401 27.740 0.438 0.000 1.949 141 C HN 0.644 nan 8.230 nan 0.000 0.419 142 P HA 0.307 nan 4.420 nan 0.000 0.282 142 P C -0.795 176.572 177.300 0.112 0.000 1.262 142 P CA 0.267 63.485 63.100 0.196 0.000 0.773 142 P CB 1.465 33.275 31.700 0.183 0.000 0.879 143 V N 4.886 124.833 119.914 0.055 0.000 2.487 143 V HA 0.259 4.380 4.120 0.002 0.000 0.298 143 V C 0.297 176.293 176.094 -0.163 0.000 1.028 143 V CA -0.581 61.611 62.300 -0.181 0.000 0.860 143 V CB 1.817 33.683 31.823 0.071 0.000 0.991 143 V HN 0.484 nan 8.190 nan 0.000 0.427 144 Q N 4.418 124.045 119.800 -0.288 0.000 2.241 144 Q HA 0.630 4.971 4.340 0.002 0.000 0.254 144 Q C -1.168 174.854 176.000 0.038 0.000 0.917 144 Q CA -0.497 55.257 55.803 -0.082 0.000 0.919 144 Q CB 2.266 31.087 28.738 0.138 0.000 1.237 144 Q HN 0.578 nan 8.270 nan 0.000 0.434 145 L N 2.473 123.723 121.223 0.045 0.000 2.272 145 L HA 0.466 4.807 4.340 0.002 0.000 0.289 145 L C -1.075 175.873 176.870 0.130 0.000 1.032 145 L CA -0.606 54.395 54.840 0.268 0.000 0.810 145 L CB 0.533 42.802 42.059 0.350 0.000 1.205 145 L HN 0.528 nan 8.230 nan 0.000 0.422 146 W N 3.725 125.118 121.300 0.155 0.000 2.656 146 W HA 0.651 5.311 4.660 -0.000 0.000 0.327 146 W C -0.533 176.102 176.519 0.193 0.000 1.041 146 W CA -0.719 56.696 57.345 0.116 0.000 1.229 146 W CB 2.064 31.536 29.460 0.022 0.000 1.397 146 W HN 0.199 nan 8.180 nan 0.000 0.479 147 V N -0.610 119.507 119.914 0.339 0.000 2.925 147 V HA 0.510 4.631 4.120 0.002 0.000 0.311 147 V C -0.100 176.120 176.094 0.210 0.000 1.104 147 V CA -0.808 61.653 62.300 0.268 0.000 0.954 147 V CB 2.446 34.366 31.823 0.161 0.000 1.022 147 V HN 0.516 nan 8.190 nan 0.000 0.427 148 D N 1.474 121.983 120.400 0.180 0.000 2.194 148 D HA 0.125 4.766 4.640 0.002 0.000 0.204 148 D C 0.615 176.988 176.300 0.122 0.000 0.964 148 D CA 1.304 55.386 54.000 0.136 0.000 0.846 148 D CB 0.435 41.295 40.800 0.100 0.000 0.962 148 D HN 0.649 nan 8.370 nan 0.000 0.490 149 S N -0.556 115.237 115.700 0.154 0.000 2.557 149 S HA 0.287 4.758 4.470 0.002 0.000 0.291 149 S C -0.369 174.331 174.600 0.166 0.000 1.116 149 S CA -0.669 57.632 58.200 0.169 0.000 0.992 149 S CB 2.395 65.711 63.200 0.194 0.000 1.028 149 S HN -0.140 nan 8.310 nan 0.000 0.484 150 T N 5.424 120.026 114.554 0.080 0.000 2.829 150 T HA 0.189 4.540 4.350 0.002 0.000 0.293 150 T C -2.218 172.366 174.700 -0.193 0.000 0.970 150 T CA -0.291 61.798 62.100 -0.018 0.000 1.168 150 T CB -0.094 68.792 68.868 0.029 0.000 0.911 150 T HN 0.282 nan 8.240 nan 0.000 0.535 151 P HA 0.227 nan 4.420 nan 0.000 0.272 151 P C -2.329 174.707 177.300 -0.441 0.000 1.223 151 P CA -1.457 61.028 63.100 -1.025 0.000 0.784 151 P CB -0.139 30.808 31.700 -1.254 0.000 0.923 152 P HA 0.110 nan 4.420 nan 0.000 0.271 152 P C -2.385 174.856 177.300 -0.097 0.000 1.216 152 P CA -1.371 61.654 63.100 -0.125 0.000 0.776 152 P CB -0.648 31.013 31.700 -0.064 0.000 0.881 153 P HA -0.041 nan 4.420 nan 0.000 0.265 153 P C 0.841 178.122 177.300 -0.031 0.000 1.187 153 P CA 1.056 64.145 63.100 -0.019 0.000 0.766 153 P CB 0.041 31.730 31.700 -0.018 0.000 0.820 154 G N 1.273 110.059 108.800 -0.024 0.000 2.201 154 G HA2 -0.165 3.796 3.960 0.002 0.000 0.212 154 G HA3 -0.165 3.796 3.960 0.002 0.000 0.212 154 G C 0.226 175.101 174.900 -0.042 0.000 0.994 154 G CA -0.029 45.052 45.100 -0.031 0.000 0.644 154 G HN 0.678 nan 8.290 nan 0.000 0.508 155 T N 2.341 116.861 114.554 -0.056 0.000 2.907 155 T HA 0.603 4.954 4.350 0.002 0.000 0.298 155 T C 0.541 175.220 174.700 -0.035 0.000 1.017 155 T CA 0.098 62.136 62.100 -0.102 0.000 1.118 155 T CB 1.007 69.722 68.868 -0.256 0.000 0.948 155 T HN 0.437 nan 8.240 nan 0.000 0.531 156 R N 1.077 121.542 120.500 -0.060 0.000 2.854 156 R HA 0.690 5.031 4.340 0.002 0.000 0.271 156 R C -1.410 174.866 176.300 -0.040 0.000 0.996 156 R CA -0.973 55.110 56.100 -0.028 0.000 0.961 156 R CB 1.813 32.093 30.300 -0.034 0.000 1.182 156 R HN 0.327 nan 8.270 nan 0.000 0.479 157 V N 2.223 122.136 119.914 -0.003 0.000 2.350 157 V HA 0.388 4.509 4.120 0.002 0.000 0.285 157 V C 0.053 176.175 176.094 0.047 0.000 1.014 157 V CA -0.724 61.590 62.300 0.022 0.000 0.831 157 V CB 1.270 33.142 31.823 0.082 0.000 1.000 157 V HN 0.596 nan 8.190 nan 0.000 0.433 158 R N 3.404 123.932 120.500 0.047 0.000 2.540 158 R HA 0.837 5.179 4.340 0.002 0.000 0.287 158 R C -0.523 175.819 176.300 0.071 0.000 0.980 158 R CA -0.325 55.801 56.100 0.043 0.000 0.966 158 R CB 1.663 31.977 30.300 0.023 0.000 1.106 158 R HN 0.786 nan 8.270 nan 0.000 0.480 159 A N 4.826 127.664 122.820 0.032 0.000 2.374 159 A HA 0.586 4.907 4.320 0.002 0.000 0.305 159 A C -1.153 176.396 177.584 -0.058 0.000 1.053 159 A CA -0.749 51.257 52.037 -0.051 0.000 0.726 159 A CB 1.468 20.336 19.000 -0.220 0.000 1.229 159 A HN 0.802 nan 8.150 nan 0.000 0.431 160 M N 2.699 122.258 119.600 -0.068 0.000 2.421 160 M HA 0.704 5.185 4.480 0.002 0.000 0.287 160 M C -1.070 175.178 176.300 -0.087 0.000 1.183 160 M CA -0.443 54.833 55.300 -0.041 0.000 0.916 160 M CB 1.992 34.588 32.600 -0.006 0.000 1.701 160 M HN 0.996 nan 8.290 nan 0.000 0.470 161 A N 4.849 127.618 122.820 -0.085 0.000 2.312 161 A HA 0.914 5.235 4.320 0.002 0.000 0.328 161 A C -0.866 176.602 177.584 -0.193 0.000 1.158 161 A CA -0.739 51.213 52.037 -0.140 0.000 0.821 161 A CB 0.627 19.556 19.000 -0.118 0.000 1.170 161 A HN 0.953 nan 8.150 nan 0.000 0.490 162 I N -2.210 118.220 120.570 -0.234 0.000 2.994 162 I HA 0.556 4.727 4.170 0.002 0.000 0.306 162 I C -1.351 174.592 176.117 -0.291 0.000 1.195 162 I CA -1.075 60.085 61.300 -0.233 0.000 1.001 162 I CB 1.700 39.644 38.000 -0.093 0.000 1.244 162 I HN 0.604 nan 8.210 nan 0.000 0.437 163 Y N 2.161 122.462 120.300 0.002 0.000 2.346 163 Y HA 0.207 4.758 4.550 0.002 0.000 0.330 163 Y C 1.502 177.412 175.900 0.016 0.000 1.178 163 Y CA 0.013 58.119 58.100 0.010 0.000 1.331 163 Y CB 1.388 39.873 38.460 0.043 0.000 1.253 163 Y HN 0.639 nan 8.280 nan 0.000 0.529 164 K N 1.566 122.071 120.400 0.176 0.000 2.155 164 K HA -0.085 4.236 4.320 0.002 0.000 0.203 164 K C -0.160 176.504 176.600 0.108 0.000 1.052 164 K CA 0.833 57.178 56.287 0.097 0.000 0.948 164 K CB 0.181 32.716 32.500 0.057 0.000 0.728 164 K HN 0.714 nan 8.250 nan 0.000 0.448 165 Q N 0.386 120.278 119.800 0.154 0.000 2.288 165 Q HA 0.085 4.426 4.340 0.002 0.000 0.254 165 Q C 0.833 176.888 176.000 0.091 0.000 0.932 165 Q CA -0.466 55.407 55.803 0.118 0.000 0.902 165 Q CB 1.763 30.590 28.738 0.149 0.000 1.203 165 Q HN 0.090 nan 8.270 nan 0.000 0.415 166 S N 2.002 117.722 115.700 0.032 0.000 2.368 166 S HA -0.262 4.209 4.470 0.002 0.000 0.226 166 S C 1.722 176.298 174.600 -0.040 0.000 1.044 166 S CA 1.776 59.978 58.200 0.005 0.000 1.062 166 S CB -0.194 62.999 63.200 -0.011 0.000 0.931 166 S HN 0.783 nan 8.310 nan 0.000 0.440 167 Q N 0.976 120.696 119.800 -0.133 0.000 2.368 167 Q HA -0.179 4.162 4.340 0.002 0.000 0.210 167 Q C 0.862 176.649 176.000 -0.355 0.000 0.982 167 Q CA 1.797 57.434 55.803 -0.276 0.000 0.884 167 Q CB -0.587 27.900 28.738 -0.419 0.000 0.933 167 Q HN 0.767 nan 8.270 nan 0.000 0.460 168 H N -0.861 118.205 119.070 -0.008 0.000 2.885 168 H HA 0.300 4.857 4.556 0.002 0.000 0.260 168 H C 1.914 177.308 175.328 0.111 0.000 0.985 168 H CA 0.086 56.127 56.048 -0.012 0.000 1.210 168 H CB 0.334 30.008 29.762 -0.147 0.000 1.466 168 H HN 0.042 nan 8.280 nan 0.000 0.493 169 M N 0.486 120.205 119.600 0.197 0.000 2.108 169 M HA -0.190 4.291 4.480 0.002 0.000 0.257 169 M C 2.101 178.484 176.300 0.137 0.000 1.071 169 M CA 2.174 57.575 55.300 0.167 0.000 1.093 169 M CB -0.506 32.150 32.600 0.093 0.000 1.345 169 M HN 0.373 nan 8.290 nan 0.000 0.403 170 T N -2.157 112.459 114.554 0.103 0.000 3.163 170 T HA 0.021 4.372 4.350 0.002 0.000 0.260 170 T C 0.549 175.312 174.700 0.105 0.000 1.156 170 T CA 0.314 62.465 62.100 0.084 0.000 1.072 170 T CB -0.242 68.660 68.868 0.057 0.000 0.937 170 T HN 0.209 nan 8.240 nan 0.000 0.528 171 E N 1.577 121.875 120.200 0.164 0.000 2.283 171 E HA 0.330 4.681 4.350 0.002 0.000 0.278 171 E C -0.425 176.292 176.600 0.196 0.000 1.027 171 E CA -0.422 56.087 56.400 0.182 0.000 0.843 171 E CB 2.023 31.854 29.700 0.218 0.000 1.062 171 E HN 0.116 nan 8.360 nan 0.000 0.401 172 V N 3.592 123.564 119.914 0.097 0.000 2.508 172 V HA 0.006 4.127 4.120 0.002 0.000 0.281 172 V C 0.401 176.489 176.094 -0.009 0.000 1.041 172 V CA -0.358 61.940 62.300 -0.002 0.000 1.016 172 V CB 1.138 32.920 31.823 -0.068 0.000 0.984 172 V HN 0.361 nan 8.190 nan 0.000 0.478 173 V N 7.967 127.786 119.914 -0.158 0.000 2.470 173 V HA 0.443 4.564 4.120 0.002 0.000 0.276 173 V C 0.480 176.489 176.094 -0.142 0.000 1.040 173 V CA -0.074 62.095 62.300 -0.218 0.000 1.008 173 V CB 0.479 32.012 31.823 -0.483 0.000 0.990 173 V HN 1.038 nan 8.190 nan 0.000 0.477 174 R N 4.600 125.098 120.500 -0.004 0.000 2.752 174 R HA 0.562 4.903 4.340 0.002 0.000 0.271 174 R C -0.941 175.434 176.300 0.125 0.000 1.026 174 R CA -1.113 55.022 56.100 0.058 0.000 0.901 174 R CB 1.507 31.823 30.300 0.027 0.000 1.243 174 R HN 0.446 nan 8.270 nan 0.000 0.463 175 R N 0.504 121.094 120.500 0.151 0.000 2.694 175 R HA 0.158 4.499 4.340 0.002 0.000 0.268 175 R C 0.416 176.799 176.300 0.139 0.000 1.061 175 R CA 0.128 56.319 56.100 0.152 0.000 1.133 175 R CB 0.381 30.766 30.300 0.142 0.000 1.020 175 R HN 0.797 nan 8.270 nan 0.000 0.475 176 C N 0.958 120.356 119.300 0.163 0.000 2.657 176 C HA 0.217 4.678 4.460 0.002 0.000 0.404 176 C C -1.190 173.865 174.990 0.107 0.000 1.291 176 C CA -1.640 57.454 59.018 0.126 0.000 2.218 176 C CB 0.468 28.287 27.740 0.133 0.000 2.687 176 C HN 0.569 nan 8.230 nan 0.000 0.634 177 P HA -0.149 nan 4.420 nan 0.000 0.219 177 P C 1.441 178.776 177.300 0.058 0.000 1.146 177 P CA 1.904 65.039 63.100 0.059 0.000 0.808 177 P CB -0.270 31.456 31.700 0.043 0.000 0.779 178 H N -0.569 118.476 119.070 -0.041 0.000 2.267 178 H HA -0.176 4.381 4.556 0.002 0.000 0.297 178 H C 1.680 176.956 175.328 -0.086 0.000 1.080 178 H CA 2.059 58.040 56.048 -0.112 0.000 1.278 178 H CB -0.949 28.671 29.762 -0.237 0.000 1.365 178 H HN 0.267 nan 8.280 nan 0.000 0.489 179 H N -0.907 118.088 119.070 -0.125 0.000 2.546 179 H HA 0.009 4.566 4.556 0.002 0.000 0.277 179 H C 2.124 177.397 175.328 -0.092 0.000 1.004 179 H CA 0.682 56.631 56.048 -0.165 0.000 1.231 179 H CB 0.295 30.046 29.762 -0.018 0.000 1.382 179 H HN 0.567 nan 8.280 nan 0.000 0.580 180 E N 1.381 121.615 120.200 0.057 0.000 2.152 180 E HA -0.080 4.271 4.350 0.002 0.000 0.192 180 E C 1.225 177.822 176.600 -0.005 0.000 0.983 180 E CA 0.288 56.707 56.400 0.032 0.000 0.818 180 E CB 0.232 29.953 29.700 0.036 0.000 0.758 180 E HN 0.386 nan 8.360 nan 0.000 0.467 181 R N -0.158 120.322 120.500 -0.033 0.000 2.386 181 R HA 0.083 4.424 4.340 0.002 0.000 0.216 181 R C -0.358 175.911 176.300 -0.052 0.000 1.119 181 R CA -0.195 55.880 56.100 -0.041 0.000 1.158 181 R CB -0.394 29.879 30.300 -0.044 0.000 1.057 181 R HN 0.155 nan 8.270 nan 0.000 0.489 190 P HA 0.266 nan 4.420 nan 0.000 0.267 190 P C -1.750 175.489 177.300 -0.101 0.000 1.205 190 P CA -0.928 62.082 63.100 -0.151 0.000 0.765 190 P CB 0.584 32.288 31.700 0.007 0.000 0.828 191 P HA -0.208 nan 4.420 nan 0.000 0.223 191 P C 0.838 178.126 177.300 -0.019 0.000 1.144 191 P CA 1.266 64.341 63.100 -0.042 0.000 0.783 191 P CB 0.188 31.868 31.700 -0.032 0.000 0.771 192 Q N -1.367 118.397 119.800 -0.060 0.000 2.392 192 Q HA -0.020 4.321 4.340 0.002 0.000 0.203 192 Q C 0.459 176.401 176.000 -0.097 0.000 0.917 192 Q CA 0.477 56.241 55.803 -0.066 0.000 0.939 192 Q CB -0.711 27.963 28.738 -0.106 0.000 1.063 192 Q HN 0.401 nan 8.270 nan 0.000 0.516 193 H N 1.218 120.229 119.070 -0.099 0.000 2.646 193 H HA 0.076 4.633 4.556 0.002 0.000 0.325 193 H C 0.799 176.183 175.328 0.093 0.000 1.075 193 H CA -0.105 55.953 56.048 0.017 0.000 1.421 193 H CB 2.054 31.831 29.762 0.024 0.000 1.461 193 H HN 0.136 nan 8.280 nan 0.000 0.525 194 L N 4.589 125.965 121.223 0.256 0.000 2.127 194 L HA 0.144 4.485 4.340 0.002 0.000 0.203 194 L C 0.533 177.459 176.870 0.092 0.000 1.080 194 L CA 1.363 56.302 54.840 0.164 0.000 0.768 194 L CB 0.225 42.377 42.059 0.155 0.000 0.924 194 L HN 0.452 nan 8.230 nan 0.000 0.444 195 I N 1.064 121.677 120.570 0.072 0.000 2.321 195 I HA 0.291 4.462 4.170 0.002 0.000 0.291 195 I C 0.071 176.245 176.117 0.095 0.000 0.998 195 I CA -0.309 60.934 61.300 -0.093 0.000 1.227 195 I CB 0.964 38.825 38.000 -0.231 0.000 1.368 195 I HN 0.130 nan 8.210 nan 0.000 0.466 196 R N 4.373 124.932 120.500 0.097 0.000 2.923 196 R HA 0.852 5.193 4.340 0.002 0.000 0.252 196 R C -1.306 175.105 176.300 0.185 0.000 1.130 196 R CA -1.052 55.187 56.100 0.232 0.000 1.043 196 R CB 2.440 32.847 30.300 0.178 0.000 1.205 196 R HN 0.281 nan 8.270 nan 0.000 0.495 197 V N 1.445 121.446 119.914 0.145 0.000 2.577 197 V HA 0.196 4.317 4.120 0.002 0.000 0.303 197 V C -0.640 175.471 176.094 0.028 0.000 1.042 197 V CA -0.845 61.466 62.300 0.018 0.000 0.872 197 V CB 1.741 33.504 31.823 -0.100 0.000 0.998 197 V HN 0.812 nan 8.190 nan 0.000 0.423 198 E N 3.661 123.873 120.200 0.020 0.000 2.191 198 E HA 0.855 5.206 4.350 0.002 0.000 0.278 198 E C 0.068 176.673 176.600 0.008 0.000 0.972 198 E CA -0.453 55.969 56.400 0.036 0.000 0.804 198 E CB 2.306 32.043 29.700 0.062 0.000 1.110 198 E HN 1.012 nan 8.360 nan 0.000 0.394 202 R N 0.340 120.805 120.500 -0.058 0.000 3.541 202 R HA 0.453 4.794 4.340 0.002 0.000 0.277 202 R C -0.998 175.265 176.300 -0.062 0.000 1.539 202 R CA -0.141 55.930 56.100 -0.048 0.000 1.338 202 R CB -0.345 29.925 30.300 -0.050 0.000 1.343 202 R HN 0.282 nan 8.270 nan 0.000 0.623 203 V N 1.504 121.377 119.914 -0.068 0.000 2.557 203 V HA -0.060 4.061 4.120 0.002 0.000 0.301 203 V C 0.613 176.623 176.094 -0.140 0.000 1.026 203 V CA 0.588 62.806 62.300 -0.137 0.000 1.137 203 V CB 0.455 32.203 31.823 -0.125 0.000 0.917 203 V HN 0.408 nan 8.190 nan 0.000 0.484 204 E N 3.821 123.884 120.200 -0.227 0.000 2.171 204 E HA 0.472 4.823 4.350 0.002 0.000 0.271 204 E C -1.532 174.868 176.600 -0.333 0.000 0.916 204 E CA -0.637 55.670 56.400 -0.155 0.000 0.774 204 E CB 1.801 31.451 29.700 -0.084 0.000 1.128 204 E HN 0.627 nan 8.360 nan 0.000 0.403 205 Y N 1.786 122.010 120.300 -0.126 0.000 2.330 205 Y HA 0.392 4.944 4.550 0.002 0.000 0.336 205 Y C -0.276 175.576 175.900 -0.081 0.000 1.036 205 Y CA -0.847 57.108 58.100 -0.241 0.000 1.125 205 Y CB 1.097 39.304 38.460 -0.421 0.000 1.194 205 Y HN 0.366 nan 8.280 nan 0.000 0.469 206 L N 3.168 124.457 121.223 0.111 0.000 2.381 206 L HA 0.593 4.934 4.340 0.002 0.000 0.268 206 L C -1.518 175.533 176.870 0.301 0.000 0.997 206 L CA -0.627 54.319 54.840 0.177 0.000 0.818 206 L CB 1.921 44.037 42.059 0.095 0.000 1.310 206 L HN 0.542 nan 8.230 nan 0.000 0.416 207 D N 3.086 123.613 120.400 0.212 0.000 2.432 207 D HA 0.196 4.837 4.640 0.002 0.000 0.265 207 D C -0.981 175.391 176.300 0.120 0.000 1.160 207 D CA -0.178 53.943 54.000 0.201 0.000 0.911 207 D CB 0.629 41.519 40.800 0.150 0.000 1.052 207 D HN 0.445 nan 8.370 nan 0.000 0.508 208 D N 1.832 122.292 120.400 0.100 0.000 2.581 208 D HA -0.107 4.534 4.640 0.002 0.000 0.238 208 D C 1.249 177.496 176.300 -0.089 0.000 1.145 208 D CA 0.197 54.201 54.000 0.008 0.000 0.866 208 D CB 0.856 41.656 40.800 -0.000 0.000 1.151 208 D HN 0.370 nan 8.370 nan 0.000 0.500 209 R N 3.453 123.883 120.500 -0.118 0.000 2.339 209 R HA -0.069 4.272 4.340 0.002 0.000 0.199 209 R C 0.918 176.961 176.300 -0.428 0.000 1.018 209 R CA 0.616 56.589 56.100 -0.211 0.000 1.036 209 R CB -0.664 29.574 30.300 -0.104 0.000 0.899 209 R HN 0.618 nan 8.270 nan 0.000 0.473 210 N N -0.184 118.260 118.700 -0.426 0.000 2.380 210 N HA -0.086 4.655 4.740 0.002 0.000 0.227 210 N C 1.096 176.318 175.510 -0.480 0.000 1.139 210 N CA 0.383 53.150 53.050 -0.472 0.000 0.843 210 N CB 0.214 38.572 38.487 -0.214 0.000 1.327 210 N HN 0.086 nan 8.380 nan 0.000 0.470 211 T N -3.191 111.196 114.554 -0.280 0.000 3.057 211 T HA 0.207 4.558 4.350 0.002 0.000 0.254 211 T C 0.416 175.176 174.700 0.100 0.000 1.094 211 T CA 0.069 62.134 62.100 -0.058 0.000 1.088 211 T CB -0.544 68.325 68.868 0.002 0.000 0.934 211 T HN 0.198 nan 8.240 nan 0.000 0.497 212 F N 0.127 120.094 119.950 0.028 0.000 2.748 212 F HA -0.179 4.350 4.527 0.002 0.000 0.370 212 F C 0.658 176.464 175.800 0.010 0.000 0.620 212 F CA 0.055 58.074 58.000 0.031 0.000 1.233 212 F CB -1.639 37.365 39.000 0.007 0.000 1.708 212 F HN 0.187 nan 8.300 nan 0.000 0.298 213 R N 1.222 121.805 120.500 0.138 0.000 2.590 213 R HA 0.243 4.584 4.340 0.002 0.000 0.274 213 R C 0.202 176.607 176.300 0.176 0.000 1.061 213 R CA 0.078 56.215 56.100 0.060 0.000 1.081 213 R CB 0.090 30.420 30.300 0.049 0.000 0.984 213 R HN 0.458 nan 8.270 nan 0.000 0.448 214 H N -0.192 118.917 119.070 0.065 0.000 2.481 214 H HA 0.334 4.891 4.556 0.002 0.000 0.339 214 H C 0.152 175.596 175.328 0.193 0.000 1.131 214 H CA -0.571 55.559 56.048 0.137 0.000 1.301 214 H CB 1.516 31.270 29.762 -0.012 0.000 1.476 214 H HN 0.679 nan 8.280 nan 0.000 0.529 215 S N 1.345 117.283 115.700 0.397 0.000 2.547 215 S HA 0.398 4.869 4.470 0.002 0.000 0.270 215 S C -1.431 173.181 174.600 0.020 0.000 1.150 215 S CA -0.959 57.340 58.200 0.164 0.000 0.850 215 S CB 1.701 64.957 63.200 0.092 0.000 1.118 215 S HN 0.470 nan 8.310 nan 0.000 0.461 216 V N 1.871 121.732 119.914 -0.090 0.000 2.531 216 V HA 0.901 5.022 4.120 0.002 0.000 0.301 216 V C -0.936 175.054 176.094 -0.172 0.000 1.034 216 V CA -0.376 61.735 62.300 -0.315 0.000 0.865 216 V CB 1.230 32.794 31.823 -0.431 0.000 0.995 216 V HN 1.306 nan 8.190 nan 0.000 0.424 217 V N 7.479 127.266 119.914 -0.212 0.000 2.823 217 V HA 0.936 5.058 4.120 0.002 0.000 0.312 217 V C -0.850 175.166 176.094 -0.131 0.000 1.072 217 V CA 0.257 62.491 62.300 -0.110 0.000 0.937 217 V CB 2.298 34.078 31.823 -0.071 0.000 1.013 217 V HN 1.480 nan 8.190 nan 0.000 0.430 218 V N 2.910 122.774 119.914 -0.084 0.000 3.114 218 V HA 0.760 4.881 4.120 0.002 0.000 0.308 218 V C -2.962 173.092 176.094 -0.067 0.000 1.168 218 V CA -2.652 59.592 62.300 -0.094 0.000 1.015 218 V CB 1.748 33.500 31.823 -0.118 0.000 1.050 218 V HN 0.739 nan 8.190 nan 0.000 0.433 219 P HA 0.160 nan 4.420 nan 0.000 0.267 219 P C -1.196 176.063 177.300 -0.067 0.000 1.205 219 P CA 0.347 63.412 63.100 -0.058 0.000 0.765 219 P CB -0.056 31.600 31.700 -0.073 0.000 0.828 220 Y N 2.868 123.091 120.300 -0.129 0.000 2.377 220 Y HA 0.277 4.829 4.550 0.003 0.000 0.330 220 Y C 0.169 175.985 175.900 -0.140 0.000 1.108 220 Y CA 0.069 58.080 58.100 -0.148 0.000 1.308 220 Y CB 0.621 38.968 38.460 -0.188 0.000 1.216 220 Y HN 0.349 nan 8.280 nan 0.000 0.518 221 E N 8.087 127.662 120.200 -1.042 0.000 2.266 221 E HA 0.426 4.777 4.350 0.002 0.000 0.268 221 E C -2.607 173.365 176.600 -1.047 0.000 0.879 221 E CA -2.514 53.433 56.400 -0.755 0.000 0.762 221 E CB 1.646 31.091 29.700 -0.424 0.000 1.199 221 E HN 0.424 nan 8.360 nan 0.000 0.422 222 P HA 0.116 nan 4.420 nan 0.000 0.272 222 P C -2.312 174.824 177.300 -0.274 0.000 1.240 222 P CA -0.939 61.997 63.100 -0.273 0.000 0.791 222 P CB -0.148 31.507 31.700 -0.075 0.000 0.978 229 C N 1.014 119.765 119.300 -0.914 0.000 2.848 229 C HA 0.982 5.443 4.460 0.002 0.000 0.317 229 C C 0.054 174.714 174.990 -0.550 0.000 1.260 229 C CA -0.467 57.913 59.018 -1.064 0.000 1.656 229 C CB 1.371 27.895 27.740 -2.025 0.000 2.174 229 C HN 0.777 nan 8.230 nan 0.000 0.479 230 T N 0.788 115.097 114.554 -0.409 0.000 2.794 230 T HA 0.644 4.995 4.350 0.002 0.000 0.280 230 T C -0.262 174.289 174.700 -0.248 0.000 0.987 230 T CA 0.155 62.070 62.100 -0.308 0.000 0.993 230 T CB 0.686 69.346 68.868 -0.346 0.000 0.939 230 T HN 0.917 nan 8.240 nan 0.000 0.449 231 T N 5.845 120.254 114.554 -0.243 0.000 2.829 231 T HA 0.592 4.943 4.350 0.002 0.000 0.282 231 T C -0.189 174.355 174.700 -0.259 0.000 0.990 231 T CA -0.528 61.448 62.100 -0.206 0.000 1.028 231 T CB 0.559 69.320 68.868 -0.178 0.000 0.951 231 T HN 0.613 nan 8.240 nan 0.000 0.460 232 I N 2.324 122.764 120.570 -0.217 0.000 2.433 232 I HA 0.308 4.479 4.170 0.002 0.000 0.292 232 I C -0.039 175.914 176.117 -0.274 0.000 1.001 232 I CA -0.837 60.260 61.300 -0.337 0.000 1.119 232 I CB 1.658 39.396 38.000 -0.436 0.000 1.289 232 I HN 0.616 nan 8.210 nan 0.000 0.438 233 H N 5.777 124.632 119.070 -0.359 0.000 2.640 233 H HA 0.358 4.915 4.556 0.002 0.000 0.297 233 H C -1.156 174.002 175.328 -0.285 0.000 1.073 233 H CA -0.475 55.438 56.048 -0.225 0.000 1.305 233 H CB 0.882 30.575 29.762 -0.115 0.000 1.404 233 H HN 0.440 nan 8.280 nan 0.000 0.459 234 Y N 1.908 122.290 120.300 0.137 0.000 2.488 234 Y HA 0.245 4.796 4.550 0.001 0.000 0.325 234 Y C 0.307 176.219 175.900 0.020 0.000 1.204 234 Y CA -0.708 57.415 58.100 0.039 0.000 1.229 234 Y CB 1.409 39.881 38.460 0.020 0.000 1.274 234 Y HN 0.595 nan 8.280 nan 0.000 0.493 235 N N 0.279 119.043 118.700 0.107 0.000 2.310 235 N HA 0.299 5.040 4.740 0.002 0.000 0.292 235 N C -2.114 173.347 175.510 -0.083 0.000 1.049 235 N CA -0.781 52.316 53.050 0.078 0.000 0.849 235 N CB 1.604 40.136 38.487 0.075 0.000 1.532 235 N HN 0.436 nan 8.380 nan 0.000 0.479 236 Y N 1.919 122.287 120.300 0.114 0.000 2.353 236 Y HA 0.268 4.819 4.550 0.001 0.000 0.340 236 Y C 0.713 176.640 175.900 0.046 0.000 0.972 236 Y CA -0.800 57.351 58.100 0.085 0.000 1.157 236 Y CB 1.108 39.613 38.460 0.076 0.000 1.157 236 Y HN 0.434 nan 8.280 nan 0.000 0.495 237 M N 2.501 122.172 119.600 0.118 0.000 2.608 237 M HA 0.175 4.656 4.480 0.002 0.000 0.224 237 M C -0.700 175.574 176.300 -0.044 0.000 1.204 237 M CA 0.198 55.512 55.300 0.023 0.000 0.984 237 M CB -1.007 31.599 32.600 0.010 0.000 1.691 237 M HN 0.531 nan 8.290 nan 0.000 0.469 238 C N 0.281 119.608 119.300 0.046 0.000 3.171 238 C HA 0.423 4.885 4.460 0.002 0.000 0.336 238 C C -0.048 175.010 174.990 0.114 0.000 1.198 238 C CA -1.356 57.704 59.018 0.070 0.000 1.319 238 C CB 2.096 29.936 27.740 0.165 0.000 1.682 238 C HN 0.394 nan 8.230 nan 0.000 0.497 239 N N 1.082 119.862 118.700 0.134 0.000 2.503 239 N HA 0.157 4.898 4.740 0.002 0.000 0.267 239 N C 0.995 176.567 175.510 0.104 0.000 1.214 239 N CA 0.080 53.197 53.050 0.112 0.000 0.959 239 N CB 1.408 39.968 38.487 0.121 0.000 1.142 239 N HN 0.682 nan 8.380 nan 0.000 0.455 240 S N 0.210 115.952 115.700 0.072 0.000 2.440 240 S HA -0.143 4.328 4.470 0.002 0.000 0.238 240 S C 1.666 176.304 174.600 0.062 0.000 1.010 240 S CA 1.335 59.573 58.200 0.063 0.000 0.972 240 S CB -0.113 63.107 63.200 0.033 0.000 0.774 240 S HN 0.743 nan 8.310 nan 0.000 0.501 241 S N -0.527 115.210 115.700 0.062 0.000 2.575 241 S HA 0.137 4.608 4.470 0.002 0.000 0.215 241 S C 0.540 175.169 174.600 0.049 0.000 0.966 241 S CA -0.457 57.770 58.200 0.045 0.000 0.911 241 S CB -0.746 62.478 63.200 0.040 0.000 0.780 241 S HN 0.365 nan 8.310 nan 0.000 0.514 242 C N 3.738 123.089 119.300 0.085 0.000 2.519 242 C HA 0.219 4.680 4.460 0.002 0.000 0.402 242 C C 0.756 175.775 174.990 0.049 0.000 1.475 242 C CA -0.240 58.835 59.018 0.095 0.000 1.504 242 C CB -1.745 26.101 27.740 0.175 0.000 2.454 242 C HN 0.705 nan 8.230 nan 0.000 0.615 243 M N 4.444 124.052 119.600 0.013 0.000 2.246 243 M HA 0.440 4.921 4.480 0.002 0.000 0.350 243 M C 1.144 177.447 176.300 0.004 0.000 1.406 243 M CA 1.059 56.355 55.300 -0.008 0.000 1.089 243 M CB -0.449 32.133 32.600 -0.030 0.000 1.782 243 M HN 0.972 nan 8.290 nan 0.000 0.457 244 G N 2.798 111.600 108.800 0.002 0.000 2.254 244 G HA2 -0.177 3.784 3.960 0.002 0.000 0.225 244 G HA3 -0.177 3.784 3.960 0.002 0.000 0.225 244 G C 0.347 175.268 174.900 0.035 0.000 1.003 244 G CA 0.130 45.238 45.100 0.014 0.000 0.622 244 G HN 1.217 nan 8.290 nan 0.000 0.507 245 G N -0.563 108.270 108.800 0.055 0.000 3.410 245 G HA2 0.539 4.500 3.960 0.002 0.000 0.189 245 G HA3 0.539 4.500 3.960 0.002 0.000 0.189 245 G C 1.462 176.418 174.900 0.094 0.000 1.404 245 G CA 0.458 45.615 45.100 0.095 0.000 0.898 245 G HN 0.216 nan 8.290 nan 0.000 0.650 246 M N -0.076 119.618 119.600 0.156 0.000 2.144 246 M HA -0.086 4.395 4.480 0.002 0.000 0.260 246 M C 1.117 177.404 176.300 -0.020 0.000 1.067 246 M CA 1.520 56.939 55.300 0.199 0.000 1.095 246 M CB -0.524 32.218 32.600 0.238 0.000 1.365 246 M HN 0.514 nan 8.290 nan 0.000 0.406 247 N N 1.163 119.859 118.700 -0.007 0.000 2.714 247 N HA -0.218 4.523 4.740 0.002 0.000 0.253 247 N C -0.342 175.122 175.510 -0.077 0.000 1.024 247 N CA 1.166 54.183 53.050 -0.055 0.000 0.726 247 N CB -0.610 37.814 38.487 -0.105 0.000 0.908 247 N HN 0.557 nan 8.380 nan 0.000 0.542 248 R N -3.221 117.262 120.500 -0.029 0.000 3.840 248 R HA -0.245 4.096 4.340 0.002 0.000 0.464 248 R C -0.380 175.896 176.300 -0.040 0.000 0.986 248 R CA 1.448 57.534 56.100 -0.023 0.000 1.305 248 R CB -1.327 28.956 30.300 -0.028 0.000 1.950 248 R HN 0.473 nan 8.270 nan 0.000 0.526 249 R N 1.906 122.350 120.500 -0.093 0.000 2.248 249 R HA 0.209 4.550 4.340 0.002 0.000 0.328 249 R C -2.286 174.077 176.300 0.105 0.000 1.067 249 R CA -1.609 54.426 56.100 -0.110 0.000 0.924 249 R CB 0.549 30.527 30.300 -0.537 0.000 1.013 249 R HN -0.088 nan 8.270 nan 0.000 0.454 250 P HA 0.007 nan 4.420 nan 0.000 0.269 250 P C -0.382 176.996 177.300 0.130 0.000 1.209 250 P CA 0.100 63.244 63.100 0.073 0.000 0.776 250 P CB 0.568 32.286 31.700 0.030 0.000 0.876 251 I N -1.123 119.455 120.570 0.015 0.000 3.170 251 I HA 0.638 4.809 4.170 0.002 0.000 0.312 251 I C -1.099 174.947 176.117 -0.119 0.000 1.085 251 I CA -1.343 59.914 61.300 -0.072 0.000 0.999 251 I CB 1.717 39.617 38.000 -0.167 0.000 1.233 251 I HN 0.036 nan 8.210 nan 0.000 0.467 252 L N 1.323 122.452 121.223 -0.157 0.000 2.386 252 L HA 0.496 4.837 4.340 0.002 0.000 0.271 252 L C -0.656 176.048 176.870 -0.276 0.000 0.993 252 L CA -0.491 54.228 54.840 -0.202 0.000 0.819 252 L CB 2.350 44.331 42.059 -0.131 0.000 1.294 252 L HN 0.668 nan 8.230 nan 0.000 0.414 253 T N 3.760 118.015 114.554 -0.499 0.000 2.749 253 T HA 0.543 4.894 4.350 0.002 0.000 0.287 253 T C -0.265 174.163 174.700 -0.454 0.000 0.970 253 T CA -0.237 61.551 62.100 -0.520 0.000 0.980 253 T CB 0.734 69.116 68.868 -0.810 0.000 0.924 253 T HN 0.138 nan 8.240 nan 0.000 0.456 254 I N 4.959 125.404 120.570 -0.209 0.000 2.312 254 I HA 0.332 4.503 4.170 0.002 0.000 0.290 254 I C -0.215 175.907 176.117 0.008 0.000 1.008 254 I CA -0.513 60.744 61.300 -0.072 0.000 1.226 254 I CB 0.972 38.959 38.000 -0.021 0.000 1.371 254 I HN 0.424 nan 8.210 nan 0.000 0.468 255 I N 6.013 126.656 120.570 0.122 0.000 2.336 255 I HA 0.382 4.553 4.170 0.002 0.000 0.292 255 I C 0.319 176.614 176.117 0.296 0.000 0.991 255 I CA -0.304 61.136 61.300 0.233 0.000 1.227 255 I CB 1.163 39.395 38.000 0.387 0.000 1.366 255 I HN 0.587 nan 8.210 nan 0.000 0.466 256 T N 4.257 118.931 114.554 0.200 0.000 2.863 256 T HA 0.652 5.003 4.350 0.002 0.000 0.285 256 T C -0.633 174.067 174.700 -0.001 0.000 1.009 256 T CA -0.784 61.407 62.100 0.151 0.000 0.989 256 T CB 2.281 71.211 68.868 0.103 0.000 1.004 256 T HN 0.226 nan 8.240 nan 0.000 0.455 257 L N 3.011 124.146 121.223 -0.146 0.000 2.265 257 L HA 0.506 4.847 4.340 0.002 0.000 0.289 257 L C -0.054 176.718 176.870 -0.164 0.000 1.033 257 L CA -0.119 54.517 54.840 -0.341 0.000 0.814 257 L CB 0.680 42.300 42.059 -0.731 0.000 1.203 257 L HN 0.887 nan 8.230 nan 0.000 0.423 258 E N 1.756 121.880 120.200 -0.126 0.000 2.336 258 E HA 0.517 4.868 4.350 0.002 0.000 0.267 258 E C -1.383 175.169 176.600 -0.081 0.000 0.906 258 E CA -1.056 55.305 56.400 -0.065 0.000 0.781 258 E CB 1.571 31.257 29.700 -0.023 0.000 1.261 258 E HN 0.491 nan 8.360 nan 0.000 0.436 259 D N 0.449 120.821 120.400 -0.046 0.000 2.433 259 D HA -0.045 4.596 4.640 0.002 0.000 0.255 259 D C 1.112 177.391 176.300 -0.036 0.000 1.226 259 D CA -0.104 53.868 54.000 -0.047 0.000 1.015 259 D CB 0.587 41.377 40.800 -0.017 0.000 1.091 259 D HN 0.448 nan 8.370 nan 0.000 0.527 260 S N -1.074 114.607 115.700 -0.032 0.000 2.420 260 S HA -0.243 4.228 4.470 0.002 0.000 0.237 260 S C 1.791 176.381 174.600 -0.017 0.000 1.023 260 S CA 1.453 59.638 58.200 -0.025 0.000 0.991 260 S CB -0.604 62.584 63.200 -0.021 0.000 0.792 260 S HN 0.490 nan 8.310 nan 0.000 0.488 261 S N -0.035 115.658 115.700 -0.011 0.000 2.517 261 S HA 0.431 4.902 4.470 0.002 0.000 0.214 261 S C 1.307 175.905 174.600 -0.003 0.000 0.991 261 S CA 0.670 58.867 58.200 -0.006 0.000 0.906 261 S CB -0.385 62.814 63.200 -0.001 0.000 0.789 261 S HN 1.382 nan 8.310 nan 0.000 0.513 262 G N 1.144 109.941 108.800 -0.005 0.000 2.148 262 G HA2 -0.181 3.780 3.960 0.002 0.000 0.203 262 G HA3 -0.181 3.780 3.960 0.002 0.000 0.203 262 G C -0.364 174.543 174.900 0.011 0.000 0.993 262 G CA -0.246 44.854 45.100 0.000 0.000 0.661 262 G HN 0.509 nan 8.290 nan 0.000 0.518 263 N N -0.026 118.683 118.700 0.015 0.000 2.530 263 N HA 0.537 5.278 4.740 0.002 0.000 0.277 263 N C 0.170 175.710 175.510 0.050 0.000 1.168 263 N CA -0.498 52.571 53.050 0.033 0.000 0.979 263 N CB 1.222 39.731 38.487 0.036 0.000 1.141 263 N HN 0.291 nan 8.380 nan 0.000 0.459 264 L N 2.239 123.513 121.223 0.084 0.000 2.462 264 L HA 0.121 4.462 4.340 0.002 0.000 0.272 264 L C 0.138 177.116 176.870 0.181 0.000 1.166 264 L CA 0.758 55.683 54.840 0.142 0.000 0.880 264 L CB -0.000 42.175 42.059 0.193 0.000 1.142 264 L HN 0.662 nan 8.230 nan 0.000 0.473 265 L N 4.321 125.610 121.223 0.110 0.000 2.766 265 L HA 0.532 4.873 4.340 0.002 0.000 0.241 265 L C 0.803 177.623 176.870 -0.083 0.000 1.080 265 L CA 0.271 55.144 54.840 0.054 0.000 0.909 265 L CB 0.329 42.401 42.059 0.022 0.000 1.277 265 L HN 0.778 nan 8.230 nan 0.000 0.510 266 G N 0.158 108.947 108.800 -0.018 0.000 2.632 266 G HA2 0.597 4.558 3.960 0.002 0.000 0.292 266 G HA3 0.597 4.558 3.960 0.002 0.000 0.292 266 G C -1.948 173.135 174.900 0.305 0.000 1.465 266 G CA -0.497 44.634 45.100 0.052 0.000 0.824 266 G HN -0.070 nan 8.290 nan 0.000 0.509 267 R N 0.482 121.253 120.500 0.453 0.000 2.604 267 R HA 0.601 4.942 4.340 0.002 0.000 0.270 267 R C -1.725 174.753 176.300 0.298 0.000 1.052 267 R CA -0.743 55.596 56.100 0.398 0.000 0.902 267 R CB 1.669 32.154 30.300 0.308 0.000 1.233 267 R HN 0.579 nan 8.270 nan 0.000 0.455 268 N N 0.286 119.129 118.700 0.238 0.000 2.825 268 N HA 0.458 5.199 4.740 0.002 0.000 0.253 268 N C -1.877 173.728 175.510 0.159 0.000 1.426 268 N CA -0.451 52.672 53.050 0.122 0.000 0.851 268 N CB 2.377 40.828 38.487 -0.060 0.000 1.470 268 N HN 0.735 nan 8.380 nan 0.000 0.517 269 S N -0.620 115.185 115.700 0.176 0.000 2.588 269 S HA 0.851 5.322 4.470 0.002 0.000 0.269 269 S C -1.588 173.171 174.600 0.266 0.000 1.157 269 S CA -0.891 57.383 58.200 0.123 0.000 0.824 269 S CB 1.577 64.783 63.200 0.011 0.000 1.126 269 S HN 0.480 nan 8.310 nan 0.000 0.464 270 F N -1.249 118.763 119.950 0.104 0.000 2.654 270 F HA 0.777 5.305 4.527 0.001 0.000 0.308 270 F C -0.686 175.120 175.800 0.010 0.000 1.108 270 F CA -0.991 57.055 58.000 0.077 0.000 0.957 270 F CB 1.078 40.145 39.000 0.111 0.000 1.309 270 F HN 0.837 nan 8.300 nan 0.000 0.446 271 E N 1.510 121.745 120.200 0.058 0.000 2.343 271 E HA 0.649 5.001 4.350 0.002 0.000 0.269 271 E C -1.528 175.011 176.600 -0.101 0.000 1.047 271 E CA -0.670 55.684 56.400 -0.077 0.000 0.874 271 E CB 1.595 31.252 29.700 -0.072 0.000 1.033 271 E HN 0.621 nan 8.360 nan 0.000 0.409 272 V N 3.839 123.631 119.914 -0.204 0.000 2.876 272 V HA 0.490 4.611 4.120 0.002 0.000 0.312 272 V C -0.530 175.364 176.094 -0.333 0.000 1.085 272 V CA -0.841 61.280 62.300 -0.299 0.000 0.945 272 V CB 1.937 33.512 31.823 -0.414 0.000 1.017 272 V HN 0.693 nan 8.190 nan 0.000 0.428 273 R N 2.500 122.755 120.500 -0.409 0.000 2.473 273 R HA 0.661 5.002 4.340 0.002 0.000 0.303 273 R C -1.918 174.285 176.300 -0.162 0.000 1.002 273 R CA -0.360 55.584 56.100 -0.259 0.000 0.884 273 R CB 1.873 32.015 30.300 -0.263 0.000 1.173 273 R HN 0.562 nan 8.270 nan 0.000 0.464 274 V N 5.370 125.222 119.914 -0.104 0.000 2.385 274 V HA 0.378 4.499 4.120 0.002 0.000 0.269 274 V C 0.389 176.507 176.094 0.040 0.000 1.043 274 V CA -0.408 61.872 62.300 -0.033 0.000 0.906 274 V CB 0.378 32.205 31.823 0.006 0.000 0.995 274 V HN 0.967 nan 8.190 nan 0.000 0.467 275 C N 2.647 121.989 119.300 0.070 0.000 3.340 275 C HA 0.895 5.356 4.460 0.002 0.000 0.333 275 C C 1.456 176.492 174.990 0.076 0.000 1.464 275 C CA -0.139 58.928 59.018 0.082 0.000 1.337 275 C CB 1.298 29.102 27.740 0.106 0.000 1.740 275 C HN 0.826 nan 8.230 nan 0.000 0.450 276 A N -0.687 122.172 122.820 0.066 0.000 1.872 276 A HA 0.124 4.445 4.320 0.002 0.000 0.214 276 A C 1.156 178.767 177.584 0.045 0.000 1.187 276 A CA 1.802 53.871 52.037 0.054 0.000 0.614 276 A CB -0.669 18.358 19.000 0.045 0.000 0.826 276 A HN 1.173 nan 8.150 nan 0.000 0.442 277 C N 0.278 119.602 119.300 0.040 0.000 2.621 277 C HA 0.519 4.980 4.460 0.002 0.000 0.272 277 C C -1.516 173.481 174.990 0.012 0.000 1.119 277 C CA -1.672 57.358 59.018 0.019 0.000 1.593 277 C CB 0.026 27.766 27.740 -0.001 0.000 1.749 277 C HN 0.352 nan 8.230 nan 0.000 0.420 278 P HA -0.117 nan 4.420 nan 0.000 0.214 278 P C 1.648 178.882 177.300 -0.110 0.000 1.169 278 P CA 2.219 65.359 63.100 0.067 0.000 0.908 278 P CB 0.110 31.876 31.700 0.111 0.000 0.791 279 G N -0.154 108.594 108.800 -0.088 0.000 2.514 279 G HA2 -0.339 3.622 3.960 0.002 0.000 0.217 279 G HA3 -0.339 3.622 3.960 0.002 0.000 0.217 279 G C 1.729 176.516 174.900 -0.188 0.000 1.198 279 G CA 1.189 46.206 45.100 -0.139 0.000 0.780 279 G HN 0.208 nan 8.290 nan 0.000 0.565 280 R N 0.307 120.730 120.500 -0.129 0.000 2.096 280 R HA -0.137 4.204 4.340 0.002 0.000 0.240 280 R C 2.078 178.270 176.300 -0.180 0.000 1.139 280 R CA 2.089 58.117 56.100 -0.120 0.000 0.952 280 R CB -0.397 29.863 30.300 -0.067 0.000 0.854 280 R HN 0.249 nan 8.270 nan 0.000 0.436 281 D N -0.407 119.863 120.400 -0.215 0.000 2.183 281 D HA -0.133 4.508 4.640 0.002 0.000 0.203 281 D C 1.902 177.805 176.300 -0.661 0.000 0.969 281 D CA 0.758 54.599 54.000 -0.265 0.000 0.842 281 D CB -0.242 40.524 40.800 -0.056 0.000 0.957 281 D HN 0.286 nan 8.370 nan 0.000 0.484 282 R N 0.923 120.744 120.500 -1.132 0.000 2.070 282 R HA -0.075 4.266 4.340 0.002 0.000 0.233 282 R C 2.200 178.158 176.300 -0.571 0.000 1.137 282 R CA 1.093 56.329 56.100 -1.440 0.000 0.945 282 R CB 0.025 29.722 30.300 -1.006 0.000 0.845 282 R HN 0.045 nan 8.270 nan 0.000 0.430 283 R N -0.496 119.784 120.500 -0.368 0.000 2.096 283 R HA -0.121 4.220 4.340 0.002 0.000 0.240 283 R C 2.330 178.537 176.300 -0.155 0.000 1.139 283 R CA 2.297 58.274 56.100 -0.205 0.000 0.952 283 R CB -0.450 29.760 30.300 -0.150 0.000 0.854 283 R HN 0.344 nan 8.270 nan 0.000 0.436 284 T N 0.658 115.118 114.554 -0.156 0.000 2.622 284 T HA -0.157 4.194 4.350 0.002 0.000 0.266 284 T C 1.535 176.195 174.700 -0.066 0.000 1.047 284 T CA 1.452 63.496 62.100 -0.093 0.000 1.159 284 T CB -0.171 68.652 68.868 -0.075 0.000 0.863 284 T HN 0.388 nan 8.240 nan 0.000 0.422 285 E N 0.721 120.879 120.200 -0.069 0.000 2.204 285 E HA -0.127 4.224 4.350 0.002 0.000 0.195 285 E C 2.296 178.894 176.600 -0.003 0.000 0.990 285 E CA 0.798 57.204 56.400 0.010 0.000 0.821 285 E CB -0.063 29.718 29.700 0.136 0.000 0.750 285 E HN 0.610 nan 8.360 nan 0.000 0.477 286 E N 0.528 120.696 120.200 -0.053 0.000 2.152 286 E HA -0.130 4.221 4.350 0.002 0.000 0.192 286 E C 1.940 178.518 176.600 -0.037 0.000 0.983 286 E CA 0.447 56.820 56.400 -0.046 0.000 0.818 286 E CB 0.119 29.772 29.700 -0.079 0.000 0.758 286 E HN 0.186 nan 8.360 nan 0.000 0.467 287 E N 1.154 121.328 120.200 -0.042 0.000 2.072 287 E HA -0.134 4.217 4.350 0.002 0.000 0.190 287 E C 1.904 178.493 176.600 -0.019 0.000 0.982 287 E CA 0.337 56.718 56.400 -0.032 0.000 0.803 287 E CB -0.227 29.452 29.700 -0.035 0.000 0.755 287 E HN 0.125 nan 8.360 nan 0.000 0.453 288 N N 1.397 120.088 118.700 -0.015 0.000 2.132 288 N HA -0.192 4.550 4.740 0.002 0.000 0.191 288 N C 1.817 177.327 175.510 -0.001 0.000 1.015 288 N CA 0.701 53.749 53.050 -0.004 0.000 0.864 288 N CB -0.342 38.149 38.487 0.006 0.000 1.006 288 N HN 0.135 nan 8.380 nan 0.000 0.430 289 L N 1.654 122.876 121.223 -0.003 0.000 1.976 289 L HA -0.075 4.266 4.340 0.002 0.000 0.209 289 L C 2.250 179.117 176.870 -0.005 0.000 1.071 289 L CA 1.495 56.334 54.840 -0.002 0.000 0.746 289 L CB -1.155 40.901 42.059 -0.004 0.000 0.890 289 L HN 0.254 nan 8.230 nan 0.000 0.432 290 R N -0.098 120.396 120.500 -0.009 0.000 2.270 290 R HA -0.231 4.110 4.340 0.002 0.000 0.260 290 R C 1.037 177.333 176.300 -0.006 0.000 1.127 290 R CA 1.840 57.934 56.100 -0.009 0.000 0.969 290 R CB -0.400 29.893 30.300 -0.012 0.000 0.918 290 R HN 0.377 nan 8.270 nan 0.000 0.455 291 K N 0.211 120.608 120.400 -0.005 0.000 2.533 291 K HA 0.140 4.461 4.320 0.002 0.000 0.272 291 K C -0.707 175.892 176.600 -0.002 0.000 0.985 291 K CA -0.889 55.395 56.287 -0.004 0.000 0.876 291 K CB 1.400 33.897 32.500 -0.004 0.000 1.452 291 K HN -0.223 nan 8.250 nan 0.000 0.439 292 K N 0.000 120.399 120.400 -0.001 0.000 2.780 292 K HA 0.000 4.321 4.320 0.002 0.000 0.191 292 K CA 0.000 56.287 56.287 0.000 0.000 0.838 292 K CB 0.000 32.500 32.500 0.000 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543