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 1wmx_1_A DATA FIRST_RESID 8 DATA SEQUENCE LLDVQIFKDS PVVGWSGSGM GELETIGDTL PVDTTVTYNG LPTLRLNVQT DATA SEQUENCE TVQSGWWISL LTLRGWNTHD LSQYVENGYL EFDIKGKEGG EDFVIGFRDK DATA SEQUENCE VYERVYGLEI DVTTVISNYV TVTTDWQHVK IPLRDLMKIN NGFDPSSVTC DATA SEQUENCE LVFSKRYADP FTVWFSDIKI TSE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.870 176.870 -0.000 0.000 1.165 8 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 8 L CB 0.000 41.827 42.059 -0.386 0.000 0.961 9 L N 3.140 124.408 121.223 0.075 0.000 2.426 9 L HA 0.285 4.625 4.340 0.001 0.000 0.271 9 L C 0.307 177.333 176.870 0.259 0.000 1.169 9 L CA 0.276 55.205 54.840 0.148 0.000 0.836 9 L CB 0.026 42.174 42.059 0.148 0.000 1.112 9 L HN 0.407 nan 8.230 nan 0.000 0.465 10 D N 0.840 121.355 120.400 0.191 0.000 2.341 10 D HA 0.272 4.912 4.640 0.001 0.000 0.245 10 D C -0.567 175.825 176.300 0.153 0.000 1.106 10 D CA -0.044 54.078 54.000 0.202 0.000 0.905 10 D CB 1.336 42.219 40.800 0.140 0.000 1.202 10 D HN 0.125 nan 8.370 nan 0.000 0.426 11 V N 2.753 122.735 119.914 0.113 0.000 2.284 11 V HA 0.134 4.254 4.120 0.001 0.000 0.274 11 V C 0.079 176.184 176.094 0.018 0.000 1.023 11 V CA -0.764 61.541 62.300 0.007 0.000 0.808 11 V CB 0.933 32.697 31.823 -0.097 0.000 1.035 11 V HN 0.359 nan 8.190 nan 0.000 0.445 12 Q N 2.969 122.777 119.800 0.012 0.000 2.297 12 Q HA 0.391 4.731 4.340 0.001 0.000 0.267 12 Q C 0.376 176.376 176.000 0.001 0.000 1.006 12 Q CA 0.523 56.340 55.803 0.023 0.000 0.896 12 Q CB 1.175 29.913 28.738 0.002 0.000 1.186 12 Q HN 0.698 nan 8.270 nan 0.000 0.392 13 I N 2.715 123.312 120.570 0.046 0.000 2.899 13 I HA 0.206 4.376 4.170 0.001 0.000 0.257 13 I C 0.095 176.271 176.117 0.099 0.000 1.115 13 I CA 0.071 61.394 61.300 0.038 0.000 1.451 13 I CB 0.333 38.359 38.000 0.044 0.000 1.251 13 I HN 0.507 nan 8.210 nan 0.000 0.456 14 F N 1.438 121.395 119.950 0.012 0.000 2.547 14 F HA 0.407 4.935 4.527 0.001 0.000 0.316 14 F C 0.216 176.058 175.800 0.070 0.000 1.121 14 F CA -0.624 57.397 58.000 0.034 0.000 0.911 14 F CB 1.487 40.518 39.000 0.052 0.000 1.179 14 F HN -0.268 nan 8.300 nan 0.000 0.443 15 K N 2.135 121.869 120.400 -1.110 0.000 2.638 15 K HA 0.151 4.471 4.320 0.001 0.000 0.207 15 K C -0.271 175.743 176.600 -0.976 0.000 1.429 15 K CA 0.828 56.657 56.287 -0.764 0.000 0.957 15 K CB 0.489 32.789 32.500 -0.333 0.000 1.733 15 K HN 0.706 nan 8.250 nan 0.000 0.474 16 D N 0.208 120.158 120.400 -0.751 0.000 2.530 16 D HA 0.095 4.735 4.640 0.001 0.000 0.253 16 D C -0.405 175.813 176.300 -0.136 0.000 1.338 16 D CA -0.215 53.568 54.000 -0.361 0.000 0.806 16 D CB 0.506 41.205 40.800 -0.168 0.000 1.160 16 D HN 0.133 nan 8.370 nan 0.000 0.514 17 S N -1.251 114.371 115.700 -0.130 0.000 2.607 17 S HA 0.739 5.210 4.470 0.001 0.000 0.273 17 S C -3.073 171.642 174.600 0.191 0.000 1.148 17 S CA -1.351 56.892 58.200 0.072 0.000 0.833 17 S CB 1.403 64.610 63.200 0.011 0.000 1.130 17 S HN -0.223 nan 8.310 nan 0.000 0.470 18 P HA 0.163 nan 4.420 nan 0.000 0.263 18 P C -1.019 176.344 177.300 0.104 0.000 1.175 18 P CA -0.131 63.049 63.100 0.133 0.000 0.761 18 P CB 0.235 31.981 31.700 0.077 0.000 0.794 19 V N 4.658 124.625 119.914 0.089 0.000 2.427 19 V HA 0.141 4.261 4.120 0.001 0.000 0.286 19 V C 0.503 176.586 176.094 -0.019 0.000 1.034 19 V CA -0.751 61.567 62.300 0.030 0.000 0.893 19 V CB 1.760 33.593 31.823 0.015 0.000 0.982 19 V HN 0.257 nan 8.190 nan 0.000 0.452 20 V N 4.869 124.759 119.914 -0.040 0.000 2.655 20 V HA 0.677 4.797 4.120 0.001 0.000 0.300 20 V C 0.966 176.969 176.094 -0.152 0.000 1.044 20 V CA 1.550 63.833 62.300 -0.028 0.000 1.095 20 V CB 0.472 32.288 31.823 -0.011 0.000 0.952 20 V HN 1.252 nan 8.190 nan 0.000 0.485 21 G N 3.734 112.533 108.800 -0.000 0.000 2.404 21 G HA2 0.238 4.198 3.960 0.001 0.000 0.253 21 G HA3 0.238 4.198 3.960 0.001 0.000 0.253 21 G C -2.189 172.974 174.900 0.440 0.000 1.253 21 G CA -0.422 44.643 45.100 -0.059 0.000 0.917 21 G HN 0.777 nan 8.290 nan 0.000 0.480 22 W N 0.868 122.301 121.300 0.221 0.000 3.132 22 W HA 0.710 5.370 4.660 0.000 0.000 0.337 22 W C -0.684 175.931 176.519 0.160 0.000 1.082 22 W CA -0.211 57.287 57.345 0.255 0.000 1.242 22 W CB 2.231 31.912 29.460 0.368 0.000 1.354 22 W HN 0.622 nan 8.180 nan 0.000 0.461 23 S N 2.993 118.444 115.700 -0.414 0.000 2.526 23 S HA 0.958 5.428 4.470 0.001 0.000 0.293 23 S C -0.204 173.807 174.600 -0.981 0.000 1.092 23 S CA -0.341 57.660 58.200 -0.332 0.000 0.980 23 S CB 1.890 64.972 63.200 -0.197 0.000 1.048 23 S HN 0.824 nan 8.310 nan 0.000 0.483 24 G N 0.874 109.388 108.800 -0.477 0.000 2.427 24 G HA2 0.691 4.652 3.960 0.001 0.000 0.306 24 G HA3 0.691 4.652 3.960 0.001 0.000 0.306 24 G C -1.427 173.489 174.900 0.027 0.000 1.280 24 G CA -0.128 44.727 45.100 -0.409 0.000 0.837 24 G HN 1.278 nan 8.290 nan 0.000 0.482 25 S N -2.516 113.049 115.700 -0.224 0.000 2.615 25 S HA 0.596 5.066 4.470 0.001 0.000 0.268 25 S C 1.101 174.969 174.600 -1.220 0.000 1.146 25 S CA 0.521 58.242 58.200 -0.798 0.000 0.818 25 S CB 1.083 64.079 63.200 -0.340 0.000 1.111 25 S HN 2.038 nan 8.310 nan 0.000 0.465 26 G N 0.306 108.060 108.800 -1.744 0.000 2.450 26 G HA2 0.012 3.972 3.960 0.001 0.000 0.220 26 G HA3 0.012 3.972 3.960 0.001 0.000 0.220 26 G C 0.747 175.450 174.900 -0.327 0.000 1.130 26 G CA 0.910 45.474 45.100 -0.893 0.000 0.760 26 G HN 0.675 nan 8.290 nan 0.000 0.557 27 M N -0.394 119.028 119.600 -0.296 0.000 2.848 27 M HA 0.309 4.790 4.480 0.001 0.000 0.420 27 M C 1.034 177.250 176.300 -0.140 0.000 1.304 27 M CA 0.333 55.542 55.300 -0.151 0.000 0.844 27 M CB 1.497 34.037 32.600 -0.100 0.000 1.451 27 M HN 0.290 nan 8.290 nan 0.000 0.511 28 G N 1.276 109.971 108.800 -0.176 0.000 2.147 28 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 28 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 28 G C 0.390 175.190 174.900 -0.167 0.000 1.005 28 G CA 0.690 45.698 45.100 -0.153 0.000 0.713 28 G HN 0.551 nan 8.290 nan 0.000 0.515 29 E N -1.077 119.013 120.200 -0.184 0.000 2.150 29 E HA 0.128 4.478 4.350 0.001 0.000 0.193 29 E C 1.374 177.812 176.600 -0.271 0.000 0.985 29 E CA 0.703 56.987 56.400 -0.193 0.000 0.814 29 E CB 0.243 29.847 29.700 -0.161 0.000 0.752 29 E HN 0.579 nan 8.360 nan 0.000 0.466 30 L N 1.803 122.856 121.223 -0.283 0.000 2.290 30 L HA 0.115 4.455 4.340 0.001 0.000 0.284 30 L C -0.107 176.583 176.870 -0.301 0.000 1.078 30 L CA -0.275 54.344 54.840 -0.368 0.000 0.815 30 L CB 0.932 42.810 42.059 -0.301 0.000 1.162 30 L HN -0.076 nan 8.230 nan 0.000 0.435 31 E N 3.823 123.828 120.200 -0.325 0.000 2.299 31 E HA 0.315 4.666 4.350 0.001 0.000 0.272 31 E C -0.867 175.595 176.600 -0.230 0.000 1.043 31 E CA -0.016 56.235 56.400 -0.249 0.000 0.895 31 E CB 0.423 29.976 29.700 -0.245 0.000 1.011 31 E HN 0.782 nan 8.360 nan 0.000 0.432 32 T N 2.049 116.487 114.554 -0.194 0.000 2.841 32 T HA 0.624 4.974 4.350 0.001 0.000 0.296 32 T C -0.521 174.095 174.700 -0.139 0.000 1.166 32 T CA -0.967 61.022 62.100 -0.186 0.000 1.007 32 T CB 1.255 69.974 68.868 -0.247 0.000 1.253 32 T HN 0.496 nan 8.240 nan 0.000 0.511 33 I N 0.285 120.782 120.570 -0.122 0.000 2.627 33 I HA 0.521 4.692 4.170 0.001 0.000 0.288 33 I C 0.617 176.692 176.117 -0.071 0.000 1.202 33 I CA 0.205 61.457 61.300 -0.081 0.000 1.050 33 I CB 1.008 38.976 38.000 -0.054 0.000 1.264 33 I HN 1.336 nan 8.210 nan 0.000 0.429 34 G N 5.103 113.869 108.800 -0.058 0.000 2.198 34 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 34 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 34 G C 0.232 175.093 174.900 -0.065 0.000 1.025 34 G CA 0.407 45.488 45.100 -0.032 0.000 0.769 34 G HN 0.925 nan 8.290 nan 0.000 0.507 35 D N -1.267 119.041 120.400 -0.154 0.000 2.723 35 D HA -0.132 4.508 4.640 0.001 0.000 0.236 35 D C 0.427 176.523 176.300 -0.340 0.000 1.138 35 D CA 2.280 56.068 54.000 -0.354 0.000 0.676 35 D CB -1.334 39.241 40.800 -0.376 0.000 1.069 35 D HN 0.997 nan 8.370 nan 0.000 0.430 36 T N -1.041 113.384 114.554 -0.215 0.000 2.802 36 T HA 0.460 4.810 4.350 0.001 0.000 0.311 36 T C -0.998 173.622 174.700 -0.133 0.000 1.405 36 T CA -0.788 61.224 62.100 -0.147 0.000 1.016 36 T CB 1.181 70.012 68.868 -0.062 0.000 1.352 36 T HN -0.044 nan 8.240 nan 0.000 0.498 37 L N 4.124 125.278 121.223 -0.115 0.000 2.490 37 L HA 0.344 4.685 4.340 0.001 0.000 0.274 37 L C -1.807 175.015 176.870 -0.080 0.000 1.201 37 L CA -1.047 53.723 54.840 -0.116 0.000 0.869 37 L CB -0.121 41.871 42.059 -0.112 0.000 1.123 37 L HN 0.492 nan 8.230 nan 0.000 0.484 38 P HA 0.097 nan 4.420 nan 0.000 0.271 38 P C -0.809 176.497 177.300 0.011 0.000 1.216 38 P CA -0.257 62.825 63.100 -0.031 0.000 0.776 38 P CB 0.655 32.332 31.700 -0.039 0.000 0.881 39 V N 3.610 123.564 119.914 0.067 0.000 2.348 39 V HA 0.118 4.238 4.120 0.001 0.000 0.270 39 V C 0.491 176.676 176.094 0.153 0.000 1.037 39 V CA -0.266 62.118 62.300 0.140 0.000 0.872 39 V CB 0.773 32.721 31.823 0.208 0.000 1.002 39 V HN 0.535 nan 8.190 nan 0.000 0.464 40 D N 3.490 124.011 120.400 0.202 0.000 2.312 40 D HA 0.101 4.741 4.640 0.001 0.000 0.252 40 D C 0.785 177.191 176.300 0.176 0.000 1.150 40 D CA 0.193 54.320 54.000 0.212 0.000 0.870 40 D CB 1.970 42.981 40.800 0.353 0.000 1.153 40 D HN 0.577 nan 8.370 nan 0.000 0.457 41 T N 1.021 115.647 114.554 0.121 0.000 3.054 41 T HA -0.013 4.337 4.350 0.001 0.000 0.255 41 T C 1.647 176.383 174.700 0.059 0.000 1.035 41 T CA 1.005 63.161 62.100 0.093 0.000 0.941 41 T CB 0.149 69.062 68.868 0.075 0.000 1.026 41 T HN 0.536 nan 8.240 nan 0.000 0.533 42 T N -0.889 113.692 114.554 0.045 0.000 3.009 42 T HA 0.228 4.578 4.350 0.001 0.000 0.258 42 T C 0.648 175.337 174.700 -0.018 0.000 1.063 42 T CA 0.203 62.310 62.100 0.011 0.000 1.139 42 T CB -0.222 68.647 68.868 0.003 0.000 0.890 42 T HN 0.079 nan 8.240 nan 0.000 0.471 43 V N 2.919 122.805 119.914 -0.047 0.000 2.334 43 V HA 0.446 4.567 4.120 0.001 0.000 0.267 43 V C 0.091 176.219 176.094 0.057 0.000 1.040 43 V CA -0.460 61.772 62.300 -0.114 0.000 0.866 43 V CB 0.546 32.056 31.823 -0.522 0.000 1.019 43 V HN 0.492 nan 8.190 nan 0.000 0.468 44 T N 3.958 118.566 114.554 0.090 0.000 2.927 44 T HA 0.755 5.105 4.350 0.001 0.000 0.286 44 T C -1.508 173.262 174.700 0.117 0.000 1.040 44 T CA -0.512 61.648 62.100 0.099 0.000 1.010 44 T CB 1.950 70.849 68.868 0.051 0.000 1.177 44 T HN 0.532 nan 8.240 nan 0.000 0.546 45 Y N 0.788 120.973 120.300 -0.192 0.000 2.393 45 Y HA 0.223 4.773 4.550 0.000 0.000 0.320 45 Y C -0.129 175.606 175.900 -0.274 0.000 1.241 45 Y CA -1.105 56.745 58.100 -0.417 0.000 1.122 45 Y CB 0.559 38.360 38.460 -1.098 0.000 1.322 45 Y HN 0.924 nan 8.280 nan 0.000 0.441 46 N N 3.933 122.176 118.700 -0.760 0.000 2.721 46 N HA -0.264 4.477 4.740 0.001 0.000 0.249 46 N C 0.955 176.314 175.510 -0.252 0.000 1.072 46 N CA 1.164 53.885 53.050 -0.548 0.000 0.710 46 N CB -0.880 37.268 38.487 -0.566 0.000 0.993 46 N HN 1.512 nan 8.380 nan 0.000 0.547 47 G N -0.935 107.760 108.800 -0.176 0.000 2.284 47 G HA2 -0.344 3.616 3.960 0.001 0.000 0.261 47 G HA3 -0.344 3.616 3.960 0.001 0.000 0.261 47 G C 0.167 175.033 174.900 -0.057 0.000 0.997 47 G CA 0.819 45.863 45.100 -0.093 0.000 0.621 47 G HN 0.365 nan 8.290 nan 0.000 0.534 48 L N 2.001 123.189 121.223 -0.058 0.000 2.360 48 L HA 0.513 4.853 4.340 0.001 0.000 0.271 48 L C -1.595 175.313 176.870 0.064 0.000 1.057 48 L CA -2.434 52.400 54.840 -0.011 0.000 0.803 48 L CB 1.289 43.330 42.059 -0.029 0.000 1.207 48 L HN -0.083 nan 8.230 nan 0.000 0.445 49 P HA 0.138 nan 4.420 nan 0.000 0.274 49 P C -0.751 176.776 177.300 0.378 0.000 1.260 49 P CA -0.314 62.909 63.100 0.205 0.000 0.793 49 P CB 0.480 32.309 31.700 0.215 0.000 1.048 50 T N -2.490 112.311 114.554 0.413 0.000 2.916 50 T HA 0.574 4.925 4.350 0.001 0.000 0.292 50 T C -0.701 174.157 174.700 0.265 0.000 1.064 50 T CA -0.913 61.476 62.100 0.482 0.000 1.011 50 T CB 0.895 70.063 68.868 0.500 0.000 1.152 50 T HN 0.184 nan 8.240 nan 0.000 0.510 51 L N 1.683 122.817 121.223 -0.148 0.000 2.264 51 L HA 0.552 4.893 4.340 0.001 0.000 0.289 51 L C 0.289 177.175 176.870 0.026 0.000 1.044 51 L CA -0.561 54.057 54.840 -0.370 0.000 0.807 51 L CB 0.795 42.255 42.059 -0.999 0.000 1.192 51 L HN 0.793 nan 8.230 nan 0.000 0.425 52 R N 5.191 125.678 120.500 -0.022 0.000 2.295 52 R HA 0.464 4.804 4.340 0.001 0.000 0.324 52 R C -1.568 174.565 176.300 -0.278 0.000 0.968 52 R CA -0.829 55.146 56.100 -0.208 0.000 0.837 52 R CB 1.037 31.246 30.300 -0.151 0.000 1.133 52 R HN 0.603 nan 8.270 nan 0.000 0.450 53 L N 5.317 126.317 121.223 -0.372 0.000 2.264 53 L HA 0.383 4.723 4.340 0.001 0.000 0.287 53 L C -1.172 175.260 176.870 -0.731 0.000 1.039 53 L CA 0.016 54.590 54.840 -0.444 0.000 0.829 53 L CB 0.735 42.627 42.059 -0.277 0.000 1.211 53 L HN 0.722 nan 8.230 nan 0.000 0.427 54 N N 4.077 122.342 118.700 -0.724 0.000 2.577 54 N HA 0.245 4.986 4.740 0.001 0.000 0.275 54 N C -1.469 173.574 175.510 -0.779 0.000 1.091 54 N CA -0.489 52.095 53.050 -0.777 0.000 0.843 54 N CB 1.802 39.968 38.487 -0.534 0.000 1.295 54 N HN 0.449 nan 8.380 nan 0.000 0.530 55 V N 3.961 123.233 119.914 -1.070 0.000 2.408 55 V HA 0.176 4.296 4.120 0.001 0.000 0.267 55 V C 0.745 176.518 176.094 -0.536 0.000 1.047 55 V CA 0.293 62.090 62.300 -0.839 0.000 0.937 55 V CB 1.131 32.333 31.823 -1.036 0.000 0.999 55 V HN 0.718 nan 8.190 nan 0.000 0.472 56 Q N 4.278 123.855 119.800 -0.372 0.000 2.425 56 Q HA 0.190 4.530 4.340 0.001 0.000 0.204 56 Q C 0.434 176.336 176.000 -0.164 0.000 0.933 56 Q CA 0.837 56.492 55.803 -0.246 0.000 0.939 56 Q CB 0.479 29.095 28.738 -0.203 0.000 1.044 56 Q HN 1.012 nan 8.270 nan 0.000 0.513 57 T N -4.741 109.723 114.554 -0.149 0.000 2.885 57 T HA 0.120 4.471 4.350 0.001 0.000 0.322 57 T C -0.352 174.321 174.700 -0.045 0.000 1.387 57 T CA -0.866 61.186 62.100 -0.081 0.000 1.041 57 T CB 1.589 70.416 68.868 -0.069 0.000 1.287 57 T HN -0.141 nan 8.240 nan 0.000 0.491 58 T N 1.698 116.250 114.554 -0.004 0.000 2.778 58 T HA 0.168 4.518 4.350 0.001 0.000 0.282 58 T C 0.369 175.089 174.700 0.034 0.000 0.983 58 T CA 0.120 62.243 62.100 0.038 0.000 1.193 58 T CB -0.664 68.230 68.868 0.042 0.000 0.938 58 T HN 1.106 nan 8.240 nan 0.000 0.523 59 V N 5.982 125.937 119.914 0.068 0.000 2.408 59 V HA 0.450 4.571 4.120 0.001 0.000 0.267 59 V C 0.234 176.373 176.094 0.075 0.000 1.047 59 V CA -0.275 62.062 62.300 0.062 0.000 0.937 59 V CB 1.132 33.039 31.823 0.140 0.000 0.999 59 V HN 0.979 nan 8.190 nan 0.000 0.472 60 Q N 4.052 123.874 119.800 0.037 0.000 2.217 60 Q HA 0.304 4.644 4.340 0.001 0.000 0.340 60 Q C 1.157 177.180 176.000 0.038 0.000 0.893 60 Q CA 0.576 56.410 55.803 0.052 0.000 1.142 60 Q CB 0.441 29.208 28.738 0.048 0.000 1.288 60 Q HN 1.026 nan 8.270 nan 0.000 0.426 61 S N -2.376 113.322 115.700 -0.003 0.000 2.414 61 S HA 0.236 4.706 4.470 0.001 0.000 0.227 61 S C 1.504 176.191 174.600 0.145 0.000 1.022 61 S CA 0.711 58.904 58.200 -0.012 0.000 0.958 61 S CB 0.294 63.334 63.200 -0.266 0.000 0.797 61 S HN 0.586 nan 8.310 nan 0.000 0.493 62 G N 0.265 109.161 108.800 0.160 0.000 2.421 62 G HA2 -0.072 3.889 3.960 0.001 0.000 0.188 62 G HA3 -0.072 3.889 3.960 0.001 0.000 0.188 62 G C -0.219 174.900 174.900 0.365 0.000 1.001 62 G CA -0.212 45.051 45.100 0.273 0.000 0.693 62 G HN 0.864 nan 8.290 nan 0.000 0.479 63 W N -0.326 121.029 121.300 0.092 0.000 3.275 63 W HA 0.669 5.330 4.660 0.000 0.000 0.306 63 W C -1.427 175.223 176.519 0.218 0.000 1.259 63 W CA -1.485 55.907 57.345 0.078 0.000 1.194 63 W CB -0.070 29.415 29.460 0.042 0.000 1.375 63 W HN 0.639 nan 8.180 nan 0.000 0.564 64 W N 2.996 124.482 121.300 0.310 0.000 3.425 64 W HA 0.786 5.446 4.660 0.000 0.000 0.318 64 W C -2.540 174.167 176.519 0.314 0.000 1.201 64 W CA -1.337 56.108 57.345 0.167 0.000 1.212 64 W CB 0.793 30.250 29.460 -0.005 0.000 1.355 64 W HN 0.603 nan 8.180 nan 0.000 0.515 65 I N 2.574 123.551 120.570 0.678 0.000 2.913 65 I HA 0.555 4.725 4.170 0.001 0.000 0.302 65 I C -1.440 174.960 176.117 0.471 0.000 1.246 65 I CA -0.366 61.217 61.300 0.472 0.000 1.010 65 I CB 2.609 40.850 38.000 0.402 0.000 1.259 65 I HN 0.449 nan 8.210 nan 0.000 0.434 66 S N 6.882 122.785 115.700 0.339 0.000 2.733 66 S HA 0.636 5.106 4.470 0.001 0.000 0.294 66 S C -1.401 173.205 174.600 0.010 0.000 1.149 66 S CA -0.593 57.716 58.200 0.183 0.000 1.034 66 S CB 0.838 64.157 63.200 0.199 0.000 1.015 66 S HN 0.486 nan 8.310 nan 0.000 0.486 67 L N 5.638 126.887 121.223 0.043 0.000 2.298 67 L HA 0.555 4.895 4.340 0.001 0.000 0.284 67 L C -0.868 175.874 176.870 -0.214 0.000 1.013 67 L CA -0.586 54.212 54.840 -0.069 0.000 0.824 67 L CB 1.312 43.433 42.059 0.103 0.000 1.221 67 L HN 0.498 nan 8.230 nan 0.000 0.418 68 L N 3.490 124.508 121.223 -0.342 0.000 2.277 68 L HA 0.355 4.696 4.340 0.001 0.000 0.284 68 L C 0.694 177.353 176.870 -0.350 0.000 1.028 68 L CA -0.585 54.050 54.840 -0.342 0.000 0.835 68 L CB 1.459 43.283 42.059 -0.391 0.000 1.215 68 L HN 0.604 nan 8.230 nan 0.000 0.425 69 T N -0.508 113.775 114.554 -0.451 0.000 2.926 69 T HA 0.205 4.555 4.350 0.001 0.000 0.307 69 T C 0.996 175.533 174.700 -0.271 0.000 1.059 69 T CA -0.531 61.289 62.100 -0.468 0.000 1.122 69 T CB 1.383 69.814 68.868 -0.729 0.000 0.972 69 T HN 0.304 nan 8.240 nan 0.000 0.545 70 L N 1.304 122.405 121.223 -0.203 0.000 2.249 70 L HA 0.315 4.655 4.340 0.001 0.000 0.207 70 L C 2.235 178.981 176.870 -0.207 0.000 1.090 70 L CA 1.232 55.964 54.840 -0.180 0.000 0.802 70 L CB -0.411 41.554 42.059 -0.156 0.000 0.947 70 L HN 0.642 nan 8.230 nan 0.000 0.453 71 R N -0.377 120.023 120.500 -0.167 0.000 2.772 71 R HA 0.355 4.695 4.340 0.001 0.000 0.358 71 R C 0.380 176.643 176.300 -0.063 0.000 1.143 71 R CA 0.375 56.409 56.100 -0.110 0.000 1.153 71 R CB 0.376 30.640 30.300 -0.059 0.000 1.329 71 R HN 0.213 nan 8.270 nan 0.000 0.615 72 G N 0.726 109.449 108.800 -0.127 0.000 2.341 72 G HA2 -0.305 3.656 3.960 0.001 0.000 0.292 72 G HA3 -0.305 3.656 3.960 0.001 0.000 0.292 72 G C 0.238 175.185 174.900 0.078 0.000 1.021 72 G CA 0.913 45.964 45.100 -0.082 0.000 0.905 72 G HN 0.725 nan 8.290 nan 0.000 0.508 73 W N -2.726 118.584 121.300 0.016 0.000 0.996 73 W HA -0.220 4.440 4.660 0.000 0.000 0.232 73 W C 0.985 177.510 176.519 0.011 0.000 0.967 73 W CA 0.200 57.556 57.345 0.017 0.000 0.369 73 W CB -1.657 27.820 29.460 0.027 0.000 1.970 73 W HN 0.557 nan 8.180 nan 0.000 1.126 74 N N 0.894 119.701 118.700 0.177 0.000 2.503 74 N HA 0.370 5.110 4.740 0.001 0.000 0.267 74 N C 0.613 176.173 175.510 0.083 0.000 1.214 74 N CA 0.776 53.899 53.050 0.122 0.000 0.959 74 N CB 0.577 39.121 38.487 0.094 0.000 1.142 74 N HN 0.037 nan 8.380 nan 0.000 0.455 75 T N -1.223 113.366 114.554 0.058 0.000 2.918 75 T HA 0.089 4.440 4.350 0.001 0.000 0.302 75 T C -0.417 174.326 174.700 0.072 0.000 1.045 75 T CA -0.146 61.971 62.100 0.027 0.000 1.114 75 T CB 0.804 69.653 68.868 -0.031 0.000 0.965 75 T HN 0.492 nan 8.240 nan 0.000 0.540 76 H N 0.223 119.251 119.070 -0.069 0.000 2.589 76 H HA 0.396 4.952 4.556 0.000 0.000 0.351 76 H C -1.193 174.076 175.328 -0.098 0.000 1.074 76 H CA -0.869 55.133 56.048 -0.077 0.000 1.203 76 H CB 1.477 31.184 29.762 -0.093 0.000 1.558 76 H HN 0.687 nan 8.280 nan 0.000 0.522 77 D N 4.740 124.788 120.400 -0.586 0.000 2.359 77 D HA 0.060 4.701 4.640 0.001 0.000 0.250 77 D C 0.096 176.135 176.300 -0.434 0.000 1.264 77 D CA 0.184 53.939 54.000 -0.408 0.000 0.911 77 D CB 0.210 40.853 40.800 -0.262 0.000 1.056 77 D HN 0.593 nan 8.370 nan 0.000 0.499 78 L N 2.832 123.894 121.223 -0.269 0.000 2.965 78 L HA 0.058 4.399 4.340 0.001 0.000 0.254 78 L C 2.024 178.912 176.870 0.031 0.000 1.220 78 L CA -0.175 54.554 54.840 -0.185 0.000 1.023 78 L CB 0.090 41.969 42.059 -0.299 0.000 1.355 78 L HN 0.287 nan 8.230 nan 0.000 0.545 79 S N -0.518 115.192 115.700 0.017 0.000 2.356 79 S HA -0.202 4.268 4.470 0.001 0.000 0.223 79 S C 1.700 176.344 174.600 0.074 0.000 1.032 79 S CA 0.722 58.941 58.200 0.032 0.000 1.005 79 S CB -0.172 63.026 63.200 -0.005 0.000 0.867 79 S HN 0.408 nan 8.310 nan 0.000 0.449 80 Q N 0.256 120.114 119.800 0.097 0.000 2.508 80 Q HA 0.041 4.381 4.340 0.001 0.000 0.214 80 Q C 0.924 176.900 176.000 -0.040 0.000 0.979 80 Q CA 0.957 56.762 55.803 0.004 0.000 0.911 80 Q CB -0.722 27.971 28.738 -0.075 0.000 0.969 80 Q HN 0.819 nan 8.270 nan 0.000 0.504 81 Y N -1.066 119.209 120.300 -0.041 0.000 2.478 81 Y HA 0.041 4.591 4.550 0.000 0.000 0.261 81 Y C 2.141 178.006 175.900 -0.058 0.000 1.127 81 Y CA -0.299 57.780 58.100 -0.035 0.000 1.288 81 Y CB 0.083 38.523 38.460 -0.034 0.000 1.084 81 Y HN -0.147 nan 8.280 nan 0.000 0.530 82 V N -0.121 119.847 119.914 0.089 0.000 2.295 82 V HA -0.246 3.875 4.120 0.001 0.000 0.246 82 V C 2.198 178.279 176.094 -0.021 0.000 1.049 82 V CA 1.894 64.207 62.300 0.022 0.000 1.024 82 V CB -0.317 31.522 31.823 0.026 0.000 0.648 82 V HN 0.288 nan 8.190 nan 0.000 0.447 83 E N 0.782 120.971 120.200 -0.019 0.000 2.031 83 E HA -0.145 4.206 4.350 0.001 0.000 0.193 83 E C 1.545 178.105 176.600 -0.067 0.000 0.994 83 E CA 1.390 57.769 56.400 -0.035 0.000 0.800 83 E CB -0.332 29.355 29.700 -0.022 0.000 0.752 83 E HN 0.620 nan 8.360 nan 0.000 0.447 84 N N -0.127 118.536 118.700 -0.062 0.000 2.197 84 N HA 0.117 4.857 4.740 0.001 0.000 0.228 84 N C 0.377 175.835 175.510 -0.086 0.000 1.212 84 N CA 0.159 53.170 53.050 -0.065 0.000 0.883 84 N CB 1.336 39.840 38.487 0.029 0.000 1.107 84 N HN -0.043 nan 8.380 nan 0.000 0.519 85 G N 0.120 108.869 108.800 -0.085 0.000 2.503 85 G HA2 0.429 4.390 3.960 0.001 0.000 0.257 85 G HA3 0.429 4.390 3.960 0.001 0.000 0.257 85 G C -1.144 173.664 174.900 -0.154 0.000 1.214 85 G CA 0.106 45.236 45.100 0.051 0.000 0.839 85 G HN 0.031 nan 8.290 nan 0.000 0.559 86 Y N -0.740 119.655 120.300 0.159 0.000 2.553 86 Y HA 0.436 4.987 4.550 0.000 0.000 0.347 86 Y C -0.233 175.778 175.900 0.186 0.000 1.019 86 Y CA -1.022 57.166 58.100 0.147 0.000 1.032 86 Y CB 2.411 40.952 38.460 0.136 0.000 1.284 86 Y HN 0.510 nan 8.280 nan 0.000 0.466 87 L N 3.118 124.564 121.223 0.372 0.000 2.257 87 L HA 0.535 4.875 4.340 0.001 0.000 0.290 87 L C -0.762 176.333 176.870 0.375 0.000 1.044 87 L CA -0.089 54.983 54.840 0.387 0.000 0.810 87 L CB 0.324 42.645 42.059 0.437 0.000 1.193 87 L HN 0.656 nan 8.230 nan 0.000 0.425 88 E N 5.347 125.763 120.200 0.360 0.000 2.299 88 E HA 0.772 5.122 4.350 0.001 0.000 0.265 88 E C -1.450 175.366 176.600 0.360 0.000 0.911 88 E CA -0.659 55.856 56.400 0.193 0.000 0.789 88 E CB 2.422 32.246 29.700 0.206 0.000 1.246 88 E HN 0.537 nan 8.360 nan 0.000 0.427 89 F N -1.913 117.959 119.950 -0.129 0.000 2.890 89 F HA 0.340 4.868 4.527 0.001 0.000 0.326 89 F C -2.011 173.750 175.800 -0.066 0.000 1.143 89 F CA -1.247 56.776 58.000 0.038 0.000 0.906 89 F CB 0.889 40.044 39.000 0.258 0.000 1.303 89 F HN 0.148 nan 8.300 nan 0.000 0.447 90 D N 2.130 122.742 120.400 0.353 0.000 2.252 90 D HA 0.711 5.351 4.640 0.001 0.000 0.245 90 D C -0.959 175.708 176.300 0.612 0.000 1.009 90 D CA -0.181 54.013 54.000 0.325 0.000 0.870 90 D CB 3.027 44.027 40.800 0.334 0.000 1.251 90 D HN 0.783 nan 8.370 nan 0.000 0.460 91 I N 0.289 121.112 120.570 0.421 0.000 3.006 91 I HA 0.454 4.624 4.170 0.001 0.000 0.306 91 I C -1.892 174.092 176.117 -0.222 0.000 1.250 91 I CA -0.697 60.703 61.300 0.167 0.000 0.996 91 I CB 2.530 40.624 38.000 0.156 0.000 1.261 91 I HN 0.402 nan 8.210 nan 0.000 0.442 92 K N 3.921 124.027 120.400 -0.490 0.000 2.587 92 K HA 0.684 5.004 4.320 0.001 0.000 0.276 92 K C -1.735 174.715 176.600 -0.249 0.000 0.956 92 K CA -0.722 55.238 56.287 -0.544 0.000 0.857 92 K CB 1.781 33.564 32.500 -1.194 0.000 1.431 92 K HN 0.706 nan 8.250 nan 0.000 0.420 93 G N 1.059 109.783 108.800 -0.126 0.000 2.644 93 G HA2 0.285 4.246 3.960 0.001 0.000 0.307 93 G HA3 0.285 4.246 3.960 0.001 0.000 0.307 93 G C -0.307 174.673 174.900 0.134 0.000 1.250 93 G CA -0.713 44.380 45.100 -0.012 0.000 0.996 93 G HN 0.739 nan 8.290 nan 0.000 0.489 94 K N -1.041 119.438 120.400 0.133 0.000 2.186 94 K HA 0.044 4.365 4.320 0.001 0.000 0.202 94 K C 1.712 178.359 176.600 0.077 0.000 1.052 94 K CA 1.853 58.258 56.287 0.197 0.000 0.965 94 K CB 0.063 32.632 32.500 0.115 0.000 0.746 94 K HN 0.673 nan 8.250 nan 0.000 0.457 95 E N -1.276 118.944 120.200 0.034 0.000 2.489 95 E HA 0.168 4.518 4.350 0.001 0.000 0.208 95 E C 0.228 176.822 176.600 -0.010 0.000 0.814 95 E CA 0.291 56.697 56.400 0.011 0.000 1.348 95 E CB 1.169 30.876 29.700 0.011 0.000 1.334 95 E HN 0.213 nan 8.360 nan 0.000 0.672 96 G N -0.480 108.309 108.800 -0.018 0.000 2.459 96 G HA2 0.239 4.199 3.960 0.001 0.000 0.685 96 G HA3 0.239 4.199 3.960 0.001 0.000 0.685 96 G C 0.658 175.529 174.900 -0.049 0.000 1.303 96 G CA -0.044 45.033 45.100 -0.039 0.000 0.907 96 G HN 0.985 nan 8.290 nan 0.000 0.632 97 G N -0.810 107.953 108.800 -0.062 0.000 2.175 97 G HA2 -0.147 3.813 3.960 0.001 0.000 0.265 97 G HA3 -0.147 3.813 3.960 0.001 0.000 0.265 97 G C 0.381 175.221 174.900 -0.100 0.000 0.979 97 G CA 1.613 46.668 45.100 -0.074 0.000 0.663 97 G HN 1.402 nan 8.290 nan 0.000 0.533 98 E N 0.566 120.698 120.200 -0.113 0.000 2.442 98 E HA 0.470 4.820 4.350 0.001 0.000 0.262 98 E C 0.144 176.609 176.600 -0.225 0.000 1.004 98 E CA 0.628 56.903 56.400 -0.207 0.000 0.928 98 E CB 0.730 30.325 29.700 -0.175 0.000 0.937 98 E HN 0.383 nan 8.360 nan 0.000 0.446 99 D N 1.254 121.499 120.400 -0.258 0.000 2.753 99 D HA 0.566 5.207 4.640 0.001 0.000 0.224 99 D C -1.605 174.622 176.300 -0.121 0.000 1.213 99 D CA -0.579 53.283 54.000 -0.229 0.000 0.833 99 D CB 0.653 41.465 40.800 0.021 0.000 1.607 99 D HN 0.245 nan 8.370 nan 0.000 0.463 100 F N -0.142 119.779 119.950 -0.049 0.000 2.858 100 F HA 0.580 5.107 4.527 0.001 0.000 0.319 100 F C -1.571 174.235 175.800 0.010 0.000 1.166 100 F CA -1.241 56.773 58.000 0.023 0.000 0.899 100 F CB 0.365 39.551 39.000 0.310 0.000 1.332 100 F HN 0.073 nan 8.300 nan 0.000 0.461 101 V N 2.628 122.677 119.914 0.224 0.000 2.583 101 V HA 0.472 4.592 4.120 0.001 0.000 0.287 101 V C -0.106 176.164 176.094 0.294 0.000 1.051 101 V CA -0.398 61.972 62.300 0.116 0.000 1.010 101 V CB 1.286 33.102 31.823 -0.012 0.000 0.988 101 V HN 0.762 nan 8.190 nan 0.000 0.478 102 I N 2.781 123.457 120.570 0.177 0.000 2.619 102 I HA 0.865 5.035 4.170 0.001 0.000 0.292 102 I C 0.077 176.193 176.117 -0.002 0.000 1.100 102 I CA 0.129 61.556 61.300 0.210 0.000 1.043 102 I CB 1.967 40.118 38.000 0.252 0.000 1.239 102 I HN 0.806 nan 8.210 nan 0.000 0.420 103 G N 5.114 113.803 108.800 -0.185 0.000 2.364 103 G HA2 0.411 4.371 3.960 0.001 0.000 0.286 103 G HA3 0.411 4.371 3.960 0.001 0.000 0.286 103 G C -2.110 172.395 174.900 -0.658 0.000 1.241 103 G CA -0.537 44.374 45.100 -0.314 0.000 0.887 103 G HN 0.409 nan 8.290 nan 0.000 0.484 104 F N -0.134 119.792 119.950 -0.040 0.000 2.588 104 F HA 0.832 5.360 4.527 0.000 0.000 0.314 104 F C 0.343 176.218 175.800 0.125 0.000 1.069 104 F CA -0.749 57.269 58.000 0.031 0.000 0.931 104 F CB 2.673 41.737 39.000 0.107 0.000 1.260 104 F HN 0.515 nan 8.300 nan 0.000 0.465 105 R N 1.519 122.232 120.500 0.355 0.000 2.686 105 R HA 0.485 4.825 4.340 0.001 0.000 0.286 105 R C -1.688 174.755 176.300 0.238 0.000 0.969 105 R CA -0.664 55.608 56.100 0.286 0.000 0.898 105 R CB 1.526 31.905 30.300 0.131 0.000 1.183 105 R HN 0.793 nan 8.270 nan 0.000 0.456 106 D N 2.239 122.719 120.400 0.134 0.000 2.621 106 D HA 0.352 4.992 4.640 0.001 0.000 0.255 106 D C -1.137 175.092 176.300 -0.118 0.000 1.122 106 D CA -0.646 53.286 54.000 -0.112 0.000 1.096 106 D CB 1.346 41.851 40.800 -0.492 0.000 1.282 106 D HN 0.406 nan 8.370 nan 0.000 0.619 107 K N 0.016 120.299 120.400 -0.195 0.000 2.615 107 K HA 0.476 4.796 4.320 0.001 0.000 0.249 107 K C -2.147 174.254 176.600 -0.332 0.000 0.977 107 K CA -0.740 55.387 56.287 -0.267 0.000 0.833 107 K CB 1.627 33.974 32.500 -0.254 0.000 1.208 107 K HN 0.316 nan 8.250 nan 0.000 0.443 108 V N 5.779 125.484 119.914 -0.347 0.000 2.445 108 V HA 0.162 4.283 4.120 0.001 0.000 0.283 108 V C 0.063 176.019 176.094 -0.231 0.000 1.014 108 V CA -0.702 61.436 62.300 -0.269 0.000 0.852 108 V CB 0.843 32.541 31.823 -0.209 0.000 1.021 108 V HN 0.779 nan 8.190 nan 0.000 0.435 109 Y N 2.064 122.317 120.300 -0.078 0.000 2.315 109 Y HA -0.144 4.406 4.550 0.001 0.000 0.288 109 Y C 2.030 177.885 175.900 -0.075 0.000 1.154 109 Y CA 1.526 59.584 58.100 -0.072 0.000 1.229 109 Y CB -0.034 38.394 38.460 -0.053 0.000 0.980 109 Y HN 0.663 nan 8.280 nan 0.000 0.540 110 E N -0.351 119.890 120.200 0.068 0.000 2.479 110 E HA 0.025 4.375 4.350 0.001 0.000 0.193 110 E C 0.650 177.230 176.600 -0.033 0.000 1.049 110 E CA 0.083 56.498 56.400 0.025 0.000 0.870 110 E CB -0.200 29.512 29.700 0.021 0.000 0.944 110 E HN 0.138 nan 8.360 nan 0.000 0.492 111 R N 2.037 122.470 120.500 -0.111 0.000 2.608 111 R HA 0.087 4.428 4.340 0.001 0.000 0.277 111 R C 0.980 177.103 176.300 -0.294 0.000 1.341 111 R CA -0.065 55.881 56.100 -0.256 0.000 1.199 111 R CB 0.019 30.084 30.300 -0.392 0.000 1.156 111 R HN 0.121 nan 8.270 nan 0.000 0.558 112 V N 2.200 122.038 119.914 -0.127 0.000 2.568 112 V HA -0.271 3.850 4.120 0.001 0.000 0.253 112 V C 1.422 177.501 176.094 -0.024 0.000 1.072 112 V CA 1.313 63.585 62.300 -0.045 0.000 1.084 112 V CB -1.064 30.780 31.823 0.035 0.000 0.676 112 V HN 0.778 nan 8.190 nan 0.000 0.469 113 Y N 1.206 121.508 120.300 0.004 0.000 2.553 113 Y HA 0.609 5.160 4.550 0.001 0.000 0.303 113 Y C 0.933 176.834 175.900 0.001 0.000 1.194 113 Y CA -0.423 57.678 58.100 0.002 0.000 1.305 113 Y CB -0.775 37.688 38.460 0.003 0.000 1.045 113 Y HN 0.360 nan 8.280 nan 0.000 0.514 114 G N 0.802 109.463 108.800 -0.231 0.000 2.509 114 G HA2 0.124 4.085 3.960 0.001 0.000 0.216 114 G HA3 0.124 4.085 3.960 0.001 0.000 0.216 114 G C -0.371 174.403 174.900 -0.210 0.000 3.092 114 G CA -0.605 44.404 45.100 -0.152 0.000 0.700 114 G HN 0.076 nan 8.290 nan 0.000 0.451 115 L N 0.408 121.545 121.223 -0.144 0.000 2.127 115 L HA 0.074 4.415 4.340 0.001 0.000 0.211 115 L C 1.262 178.029 176.870 -0.172 0.000 1.089 115 L CA 1.579 56.326 54.840 -0.155 0.000 0.757 115 L CB -0.923 41.083 42.059 -0.089 0.000 0.899 115 L HN 0.629 nan 8.230 nan 0.000 0.434 116 E N -0.731 119.402 120.200 -0.112 0.000 2.256 116 E HA 0.570 4.921 4.350 0.001 0.000 0.268 116 E C -0.825 175.770 176.600 -0.008 0.000 0.877 116 E CA -0.340 56.018 56.400 -0.071 0.000 0.757 116 E CB 2.599 32.272 29.700 -0.045 0.000 1.183 116 E HN -0.010 nan 8.360 nan 0.000 0.418 117 I N 1.849 122.456 120.570 0.061 0.000 2.608 117 I HA 0.333 4.504 4.170 0.001 0.000 0.295 117 I C -0.850 175.435 176.117 0.280 0.000 1.049 117 I CA -0.990 60.410 61.300 0.165 0.000 1.063 117 I CB 1.946 40.089 38.000 0.239 0.000 1.248 117 I HN 0.356 nan 8.210 nan 0.000 0.424 118 D N 4.724 125.221 120.400 0.162 0.000 2.256 118 D HA 0.455 5.095 4.640 0.001 0.000 0.246 118 D C -0.712 175.564 176.300 -0.040 0.000 1.042 118 D CA -0.109 53.949 54.000 0.097 0.000 0.841 118 D CB 2.469 43.288 40.800 0.033 0.000 1.223 118 D HN 0.234 nan 8.370 nan 0.000 0.470 119 V N 0.053 119.844 119.914 -0.204 0.000 2.378 119 V HA 0.858 4.978 4.120 0.001 0.000 0.288 119 V C 0.103 176.115 176.094 -0.138 0.000 1.016 119 V CA -0.611 61.504 62.300 -0.309 0.000 0.840 119 V CB 1.014 32.395 31.823 -0.735 0.000 0.994 119 V HN 0.650 nan 8.190 nan 0.000 0.431 120 T N 0.771 115.279 114.554 -0.077 0.000 2.804 120 T HA 0.881 5.231 4.350 0.001 0.000 0.290 120 T C -0.327 174.378 174.700 0.008 0.000 1.099 120 T CA -0.147 61.934 62.100 -0.033 0.000 1.011 120 T CB 2.209 71.057 68.868 -0.033 0.000 1.291 120 T HN 1.134 nan 8.240 nan 0.000 0.523 121 T N -0.693 113.884 114.554 0.037 0.000 2.711 121 T HA 0.628 4.978 4.350 0.001 0.000 0.302 121 T C -1.626 173.113 174.700 0.065 0.000 1.373 121 T CA -0.134 62.017 62.100 0.084 0.000 1.000 121 T CB 1.265 70.260 68.868 0.212 0.000 1.483 121 T HN 1.488 nan 8.240 nan 0.000 0.499 122 V N 2.388 122.344 119.914 0.069 0.000 2.628 122 V HA 0.547 4.668 4.120 0.001 0.000 0.306 122 V C 1.938 178.053 176.094 0.036 0.000 1.045 122 V CA -0.875 61.420 62.300 -0.008 0.000 0.905 122 V CB 1.213 33.007 31.823 -0.049 0.000 0.997 122 V HN 0.913 nan 8.190 nan 0.000 0.436 123 I N 1.648 122.152 120.570 -0.110 0.000 2.335 123 I HA -0.143 4.027 4.170 0.001 0.000 0.251 123 I C 2.297 178.417 176.117 0.005 0.000 1.129 123 I CA 2.160 63.443 61.300 -0.029 0.000 1.402 123 I CB -1.816 36.032 38.000 -0.252 0.000 1.069 123 I HN 0.878 nan 8.210 nan 0.000 0.424 124 S N 1.485 117.144 115.700 -0.068 0.000 2.440 124 S HA -0.197 4.273 4.470 0.001 0.000 0.238 124 S C 1.545 176.113 174.600 -0.055 0.000 1.010 124 S CA 1.461 59.631 58.200 -0.050 0.000 0.972 124 S CB -1.198 61.980 63.200 -0.036 0.000 0.774 124 S HN 0.645 nan 8.310 nan 0.000 0.501 125 N N -0.512 118.148 118.700 -0.068 0.000 2.446 125 N HA 0.069 4.809 4.740 0.001 0.000 0.179 125 N C 0.657 175.886 175.510 -0.468 0.000 1.054 125 N CA 0.936 53.838 53.050 -0.246 0.000 0.905 125 N CB -0.022 38.286 38.487 -0.299 0.000 0.973 125 N HN 0.499 nan 8.380 nan 0.000 0.448 126 Y N -0.208 120.095 120.300 0.005 0.000 2.483 126 Y HA 0.205 4.756 4.550 0.001 0.000 0.258 126 Y C 0.507 176.407 175.900 0.000 0.000 1.083 126 Y CA -0.336 57.776 58.100 0.020 0.000 1.283 126 Y CB 0.853 39.342 38.460 0.048 0.000 1.178 126 Y HN -0.192 nan 8.280 nan 0.000 0.515 127 V N -4.042 115.927 119.914 0.091 0.000 3.282 127 V HA 0.581 4.702 4.120 0.001 0.000 0.295 127 V C -0.793 175.299 176.094 -0.004 0.000 1.451 127 V CA -1.063 61.260 62.300 0.037 0.000 1.062 127 V CB 1.698 33.541 31.823 0.034 0.000 1.128 127 V HN -0.159 nan 8.190 nan 0.000 0.456 128 T N 1.374 115.918 114.554 -0.015 0.000 2.842 128 T HA 0.535 4.885 4.350 0.001 0.000 0.308 128 T C -0.231 174.445 174.700 -0.039 0.000 1.041 128 T CA -0.339 61.742 62.100 -0.033 0.000 0.964 128 T CB 1.007 69.857 68.868 -0.030 0.000 0.972 128 T HN 0.816 nan 8.240 nan 0.000 0.460 129 V N 5.173 125.054 119.914 -0.054 0.000 2.509 129 V HA 0.223 4.343 4.120 0.001 0.000 0.297 129 V C 1.229 177.284 176.094 -0.065 0.000 1.014 129 V CA 0.150 62.412 62.300 -0.063 0.000 1.127 129 V CB -0.269 31.510 31.823 -0.074 0.000 0.925 129 V HN 1.058 nan 8.190 nan 0.000 0.480 130 T N 0.962 115.470 114.554 -0.077 0.000 2.927 130 T HA 0.318 4.668 4.350 0.001 0.000 0.286 130 T C 0.614 175.244 174.700 -0.117 0.000 1.040 130 T CA -0.389 61.664 62.100 -0.077 0.000 1.010 130 T CB 1.716 70.548 68.868 -0.060 0.000 1.177 130 T HN 0.452 nan 8.240 nan 0.000 0.546 131 T N 1.188 115.682 114.554 -0.101 0.000 3.219 131 T HA 0.236 4.586 4.350 0.001 0.000 0.249 131 T C -0.460 174.126 174.700 -0.192 0.000 1.099 131 T CA 0.071 62.098 62.100 -0.121 0.000 0.988 131 T CB -0.409 68.417 68.868 -0.069 0.000 0.999 131 T HN 0.497 nan 8.240 nan 0.000 0.550 132 D N -0.522 119.758 120.400 -0.200 0.000 2.419 132 D HA 0.319 4.960 4.640 0.001 0.000 0.234 132 D C -0.661 175.468 176.300 -0.285 0.000 1.014 132 D CA -0.810 53.071 54.000 -0.199 0.000 0.919 132 D CB 1.247 42.014 40.800 -0.055 0.000 1.366 132 D HN 0.216 nan 8.370 nan 0.000 0.490 133 W N 1.045 122.266 121.300 -0.132 0.000 2.181 133 W HA 0.258 4.918 4.660 0.001 0.000 0.335 133 W C 0.777 177.230 176.519 -0.109 0.000 1.310 133 W CA 0.058 57.250 57.345 -0.255 0.000 1.226 133 W CB 0.603 29.675 29.460 -0.647 0.000 1.155 133 W HN 0.060 nan 8.180 nan 0.000 0.565 134 Q N 1.991 121.902 119.800 0.185 0.000 2.340 134 Q HA 0.158 4.498 4.340 0.001 0.000 0.276 134 Q C -1.340 174.756 176.000 0.160 0.000 1.048 134 Q CA -0.818 55.070 55.803 0.140 0.000 0.832 134 Q CB 1.781 30.545 28.738 0.043 0.000 1.373 134 Q HN 0.485 nan 8.270 nan 0.000 0.409 135 H N 2.248 121.349 119.070 0.051 0.000 2.458 135 H HA 0.627 5.183 4.556 0.001 0.000 0.330 135 H C -1.558 173.699 175.328 -0.118 0.000 1.111 135 H CA -0.268 55.773 56.048 -0.011 0.000 1.245 135 H CB 1.550 31.333 29.762 0.035 0.000 1.456 135 H HN 0.451 nan 8.280 nan 0.000 0.488 136 V N 4.675 124.292 119.914 -0.495 0.000 2.733 136 V HA 0.459 4.579 4.120 0.001 0.000 0.306 136 V C -1.548 174.280 176.094 -0.443 0.000 1.084 136 V CA -0.807 61.272 62.300 -0.368 0.000 0.905 136 V CB 1.830 33.387 31.823 -0.444 0.000 1.010 136 V HN 0.727 nan 8.190 nan 0.000 0.424 137 K N 7.137 127.511 120.400 -0.045 0.000 2.394 137 K HA 0.637 4.958 4.320 0.001 0.000 0.260 137 K C -1.129 175.555 176.600 0.139 0.000 0.967 137 K CA -0.530 55.801 56.287 0.074 0.000 0.855 137 K CB 2.374 34.904 32.500 0.051 0.000 1.101 137 K HN 0.718 nan 8.250 nan 0.000 0.433 138 I N 4.746 125.365 120.570 0.081 0.000 2.339 138 I HA 0.239 4.410 4.170 0.001 0.000 0.290 138 I C -2.333 173.813 176.117 0.047 0.000 0.994 138 I CA -2.664 58.511 61.300 -0.208 0.000 1.191 138 I CB 1.669 39.388 38.000 -0.468 0.000 1.343 138 I HN 0.215 nan 8.210 nan 0.000 0.458 139 P HA 0.125 nan 4.420 nan 0.000 0.271 139 P C 0.768 178.005 177.300 -0.105 0.000 1.220 139 P CA -0.128 62.846 63.100 -0.211 0.000 0.768 139 P CB 0.706 32.319 31.700 -0.146 0.000 0.848 140 L N 3.254 124.400 121.223 -0.129 0.000 2.201 140 L HA -0.166 4.175 4.340 0.001 0.000 0.212 140 L C 2.358 179.206 176.870 -0.037 0.000 1.105 140 L CA 1.397 56.211 54.840 -0.042 0.000 0.775 140 L CB -0.631 41.396 42.059 -0.054 0.000 0.913 140 L HN 0.458 nan 8.230 nan 0.000 0.440 141 R N -0.489 119.972 120.500 -0.065 0.000 2.193 141 R HA -0.135 4.206 4.340 0.001 0.000 0.229 141 R C 1.055 177.358 176.300 0.005 0.000 1.110 141 R CA 1.362 57.444 56.100 -0.029 0.000 0.988 141 R CB -0.593 29.682 30.300 -0.041 0.000 0.871 141 R HN 0.235 nan 8.270 nan 0.000 0.458 142 D N 0.403 120.819 120.400 0.026 0.000 2.348 142 D HA 0.034 4.675 4.640 0.001 0.000 0.216 142 D C 1.526 177.862 176.300 0.060 0.000 0.970 142 D CA 0.799 54.847 54.000 0.080 0.000 0.889 142 D CB 0.290 41.202 40.800 0.187 0.000 0.912 142 D HN 0.318 nan 8.370 nan 0.000 0.524 143 L N -1.349 119.887 121.223 0.021 0.000 2.641 143 L HA 0.233 4.574 4.340 0.001 0.000 0.207 143 L C 1.585 178.386 176.870 -0.115 0.000 1.049 143 L CA 0.091 54.915 54.840 -0.027 0.000 0.866 143 L CB 0.061 42.131 42.059 0.018 0.000 1.264 143 L HN -0.149 nan 8.230 nan 0.000 0.483 144 M N 0.682 120.235 119.600 -0.079 0.000 2.639 144 M HA 0.079 4.559 4.480 0.001 0.000 0.220 144 M C -0.216 176.113 176.300 0.049 0.000 1.155 144 M CA 0.571 55.847 55.300 -0.040 0.000 1.003 144 M CB 0.012 32.664 32.600 0.085 0.000 1.725 144 M HN -0.057 nan 8.290 nan 0.000 0.489 145 K N 2.191 122.601 120.400 0.017 0.000 2.457 145 K HA 0.533 4.854 4.320 0.001 0.000 0.226 145 K C -0.702 175.919 176.600 0.035 0.000 1.114 145 K CA 0.156 56.464 56.287 0.036 0.000 1.089 145 K CB 0.674 33.187 32.500 0.023 0.000 1.739 145 K HN 0.331 nan 8.250 nan 0.000 0.473 146 I N 0.434 121.040 120.570 0.060 0.000 3.095 146 I HA 0.182 4.353 4.170 0.001 0.000 0.310 146 I C 0.259 176.422 176.117 0.076 0.000 1.196 146 I CA -1.162 60.172 61.300 0.055 0.000 0.985 146 I CB 2.081 40.105 38.000 0.041 0.000 1.250 146 I HN 0.218 nan 8.210 nan 0.000 0.446 147 N N 1.156 119.890 118.700 0.057 0.000 2.466 147 N HA 0.059 4.799 4.740 0.001 0.000 0.251 147 N C 0.186 175.736 175.510 0.067 0.000 1.164 147 N CA -0.118 52.963 53.050 0.052 0.000 0.888 147 N CB -0.291 38.212 38.487 0.027 0.000 1.177 147 N HN 0.586 nan 8.380 nan 0.000 0.498 148 N N -0.128 118.636 118.700 0.108 0.000 2.368 148 N HA 0.045 4.785 4.740 0.001 0.000 0.176 148 N C 0.898 176.541 175.510 0.223 0.000 1.021 148 N CA 0.660 53.795 53.050 0.142 0.000 0.888 148 N CB 0.125 38.704 38.487 0.154 0.000 0.995 148 N HN 0.443 nan 8.380 nan 0.000 0.437 149 G N 0.341 109.277 108.800 0.226 0.000 2.218 149 G HA2 -0.250 3.710 3.960 0.001 0.000 0.216 149 G HA3 -0.250 3.710 3.960 0.001 0.000 0.216 149 G C 0.014 175.017 174.900 0.173 0.000 0.994 149 G CA -0.207 45.049 45.100 0.260 0.000 0.637 149 G HN 0.321 nan 8.290 nan 0.000 0.505 150 F N 2.625 122.611 119.950 0.061 0.000 2.608 150 F HA 0.464 4.991 4.527 0.001 0.000 0.380 150 F C 0.235 176.039 175.800 0.008 0.000 1.083 150 F CA 0.197 58.212 58.000 0.025 0.000 1.266 150 F CB 0.809 39.828 39.000 0.032 0.000 1.076 150 F HN 0.064 nan 8.300 nan 0.000 0.574 151 D N 8.704 128.685 120.400 -0.698 0.000 2.460 151 D HA 0.295 4.936 4.640 0.001 0.000 0.232 151 D C -1.881 174.029 176.300 -0.650 0.000 1.079 151 D CA -2.531 51.184 54.000 -0.475 0.000 0.864 151 D CB 1.417 42.030 40.800 -0.311 0.000 1.048 151 D HN 0.248 nan 8.370 nan 0.000 0.523 152 P HA -0.100 nan 4.420 nan 0.000 0.228 152 P C 0.721 177.917 177.300 -0.173 0.000 1.151 152 P CA 0.555 63.565 63.100 -0.150 0.000 0.770 152 P CB 0.187 31.920 31.700 0.055 0.000 0.786 153 S N -2.342 113.249 115.700 -0.182 0.000 2.556 153 S HA 0.181 4.651 4.470 0.001 0.000 0.216 153 S C 1.097 175.594 174.600 -0.173 0.000 0.970 153 S CA -0.157 57.949 58.200 -0.156 0.000 0.912 153 S CB -0.434 62.699 63.200 -0.112 0.000 0.790 153 S HN -0.065 nan 8.310 nan 0.000 0.504 154 S N 1.363 116.930 115.700 -0.223 0.000 2.751 154 S HA 0.365 4.835 4.470 0.001 0.000 0.247 154 S C -0.222 174.257 174.600 -0.202 0.000 1.103 154 S CA -0.483 57.598 58.200 -0.199 0.000 1.090 154 S CB 0.763 63.831 63.200 -0.221 0.000 0.928 154 S HN 0.322 nan 8.310 nan 0.000 0.502 155 V N 2.993 122.810 119.914 -0.162 0.000 2.555 155 V HA 0.221 4.342 4.120 0.001 0.000 0.286 155 V C 1.595 177.693 176.094 0.007 0.000 1.044 155 V CA 0.390 62.648 62.300 -0.070 0.000 1.026 155 V CB 1.084 32.882 31.823 -0.042 0.000 0.981 155 V HN 0.686 nan 8.190 nan 0.000 0.480 156 T N -0.442 114.131 114.554 0.031 0.000 3.026 156 T HA 0.184 4.534 4.350 0.001 0.000 0.245 156 T C 0.413 175.092 174.700 -0.035 0.000 1.004 156 T CA 0.056 62.166 62.100 0.016 0.000 1.069 156 T CB 0.257 69.157 68.868 0.053 0.000 1.005 156 T HN 0.567 nan 8.240 nan 0.000 0.472 157 C N 1.208 120.526 119.300 0.028 0.000 2.994 157 C HA 0.788 5.249 4.460 0.001 0.000 0.305 157 C C -0.663 174.328 174.990 0.002 0.000 1.251 157 C CA -1.433 57.545 59.018 -0.066 0.000 1.478 157 C CB 1.606 29.257 27.740 -0.149 0.000 1.922 157 C HN 0.642 nan 8.230 nan 0.000 0.472 158 L N 2.630 123.756 121.223 -0.161 0.000 2.371 158 L HA 0.746 5.087 4.340 0.001 0.000 0.272 158 L C -0.480 176.073 176.870 -0.529 0.000 1.124 158 L CA 0.542 55.116 54.840 -0.443 0.000 0.816 158 L CB 0.876 42.631 42.059 -0.508 0.000 1.129 158 L HN 0.564 nan 8.230 nan 0.000 0.448 159 V N 5.229 124.809 119.914 -0.557 0.000 2.656 159 V HA 0.503 4.623 4.120 0.001 0.000 0.307 159 V C -0.565 175.399 176.094 -0.215 0.000 1.051 159 V CA -0.555 61.531 62.300 -0.357 0.000 0.893 159 V CB 1.580 33.308 31.823 -0.158 0.000 0.999 159 V HN 0.588 nan 8.190 nan 0.000 0.426 160 F N 2.495 122.412 119.950 -0.055 0.000 2.518 160 F HA 0.738 5.266 4.527 0.001 0.000 0.323 160 F C 0.278 176.063 175.800 -0.025 0.000 1.129 160 F CA -0.586 57.446 58.000 0.053 0.000 0.920 160 F CB 2.461 41.490 39.000 0.050 0.000 1.160 160 F HN 0.623 nan 8.300 nan 0.000 0.440 161 S N 1.708 117.362 115.700 -0.077 0.000 2.596 161 S HA 0.379 4.849 4.470 0.001 0.000 0.270 161 S C -1.083 172.790 174.600 -1.213 0.000 1.155 161 S CA -1.318 56.407 58.200 -0.791 0.000 0.827 161 S CB 2.000 64.996 63.200 -0.340 0.000 1.130 161 S HN 0.672 nan 8.310 nan 0.000 0.467 162 K N -0.130 119.178 120.400 -1.820 0.000 2.561 162 K HA 0.041 4.362 4.320 0.001 0.000 0.280 162 K C 0.525 176.916 176.600 -0.348 0.000 0.975 162 K CA 0.225 55.864 56.287 -1.081 0.000 1.024 162 K CB 0.401 32.426 32.500 -0.791 0.000 0.883 162 K HN 0.695 nan 8.250 nan 0.000 0.496 163 R N 2.711 123.132 120.500 -0.132 0.000 2.493 163 R HA 0.186 4.526 4.340 0.001 0.000 0.177 163 R C -0.597 175.385 176.300 -0.529 0.000 0.861 163 R CA 0.896 56.760 56.100 -0.395 0.000 1.083 163 R CB 0.228 30.216 30.300 -0.520 0.000 1.328 163 R HN 0.635 nan 8.270 nan 0.000 0.615 164 Y N -1.051 119.349 120.300 0.165 0.000 2.598 164 Y HA 0.601 5.152 4.550 0.001 0.000 0.340 164 Y C 0.730 176.770 175.900 0.233 0.000 1.038 164 Y CA -0.815 57.374 58.100 0.148 0.000 1.100 164 Y CB 1.846 40.369 38.460 0.104 0.000 1.281 164 Y HN 0.104 nan 8.280 nan 0.000 0.488 165 A N -0.407 122.616 122.820 0.338 0.000 2.206 165 A HA 0.027 4.348 4.320 0.001 0.000 0.211 165 A C 0.040 177.783 177.584 0.265 0.000 1.158 165 A CA 0.202 52.406 52.037 0.278 0.000 0.761 165 A CB -0.646 18.466 19.000 0.186 0.000 0.801 165 A HN 0.707 nan 8.150 nan 0.000 0.473 166 D N 2.061 122.635 120.400 0.290 0.000 2.425 166 D HA 0.207 4.847 4.640 0.001 0.000 0.247 166 D C -2.296 174.182 176.300 0.298 0.000 1.147 166 D CA -0.754 53.384 54.000 0.230 0.000 0.879 166 D CB 0.722 41.628 40.800 0.178 0.000 1.179 166 D HN 0.259 nan 8.370 nan 0.000 0.456 167 P HA 0.274 nan 4.420 nan 0.000 0.274 167 P C -0.600 176.795 177.300 0.157 0.000 1.237 167 P CA -0.278 62.845 63.100 0.038 0.000 0.793 167 P CB 0.652 32.317 31.700 -0.059 0.000 0.977 168 F N -2.931 116.917 119.950 -0.171 0.000 2.900 168 F HA 0.647 5.174 4.527 0.001 0.000 0.321 168 F C -1.845 173.771 175.800 -0.305 0.000 1.160 168 F CA -0.800 57.094 58.000 -0.178 0.000 0.890 168 F CB 0.713 39.656 39.000 -0.096 0.000 1.334 168 F HN 0.185 nan 8.300 nan 0.000 0.459 169 T N 1.831 116.281 114.554 -0.173 0.000 3.071 169 T HA 0.655 5.006 4.350 0.001 0.000 0.311 169 T C -1.235 173.115 174.700 -0.583 0.000 1.042 169 T CA -0.533 61.238 62.100 -0.548 0.000 1.028 169 T CB 1.506 69.999 68.868 -0.625 0.000 1.068 169 T HN 1.360 nan 8.240 nan 0.000 0.451 170 V N -0.638 118.817 119.914 -0.765 0.000 3.078 170 V HA 0.829 4.949 4.120 0.001 0.000 0.311 170 V C -1.635 173.904 176.094 -0.925 0.000 1.138 170 V CA -1.056 60.835 62.300 -0.681 0.000 1.007 170 V CB 2.551 34.141 31.823 -0.389 0.000 1.045 170 V HN 0.889 nan 8.190 nan 0.000 0.432 171 W N 1.558 122.616 121.300 -0.403 0.000 2.739 171 W HA 0.722 5.382 4.660 0.000 0.000 0.331 171 W C -1.441 174.971 176.519 -0.178 0.000 1.049 171 W CA -0.650 56.583 57.345 -0.185 0.000 1.234 171 W CB 2.138 31.606 29.460 0.014 0.000 1.404 171 W HN 0.578 nan 8.180 nan 0.000 0.477 172 F N 1.279 121.415 119.950 0.310 0.000 2.497 172 F HA 0.567 5.094 4.527 0.001 0.000 0.331 172 F C 0.568 176.633 175.800 0.441 0.000 1.060 172 F CA -0.841 57.371 58.000 0.353 0.000 0.989 172 F CB 1.807 40.864 39.000 0.095 0.000 1.245 172 F HN 0.037 nan 8.300 nan 0.000 0.486 173 S N 0.451 116.570 115.700 0.699 0.000 2.543 173 S HA 0.388 4.859 4.470 0.001 0.000 0.271 173 S C -1.162 173.757 174.600 0.532 0.000 1.148 173 S CA -0.659 57.886 58.200 0.576 0.000 0.914 173 S CB 1.021 64.357 63.200 0.228 0.000 1.096 173 S HN 0.779 nan 8.310 nan 0.000 0.471 174 D N 2.339 123.020 120.400 0.469 0.000 2.697 174 D HA -0.167 4.473 4.640 0.001 0.000 0.238 174 D C -0.435 176.085 176.300 0.366 0.000 1.152 174 D CA 0.954 55.139 54.000 0.309 0.000 0.666 174 D CB -1.608 39.337 40.800 0.243 0.000 1.037 174 D HN 0.623 nan 8.370 nan 0.000 0.423 175 I N 0.877 121.709 120.570 0.438 0.000 2.471 175 I HA 0.185 4.355 4.170 0.001 0.000 0.286 175 I C 1.076 177.353 176.117 0.266 0.000 1.079 175 I CA 0.291 61.821 61.300 0.384 0.000 1.398 175 I CB 0.548 38.724 38.000 0.293 0.000 1.403 175 I HN 0.190 nan 8.210 nan 0.000 0.530 176 K N 5.990 126.552 120.400 0.270 0.000 2.571 176 K HA 0.608 4.928 4.320 0.001 0.000 0.289 176 K C -1.644 175.095 176.600 0.233 0.000 1.028 176 K CA -0.981 55.430 56.287 0.206 0.000 0.895 176 K CB 1.787 34.392 32.500 0.174 0.000 1.534 176 K HN 0.237 nan 8.250 nan 0.000 0.421 177 I N 2.318 122.998 120.570 0.183 0.000 2.389 177 I HA 0.319 4.489 4.170 0.001 0.000 0.288 177 I C -0.269 176.006 176.117 0.263 0.000 0.999 177 I CA -0.349 61.067 61.300 0.193 0.000 1.129 177 I CB 1.263 39.278 38.000 0.025 0.000 1.288 177 I HN 0.933 nan 8.210 nan 0.000 0.444 178 T N 1.631 116.383 114.554 0.329 0.000 2.916 178 T HA 0.724 5.074 4.350 0.001 0.000 0.292 178 T C -0.169 174.750 174.700 0.365 0.000 1.064 178 T CA -0.584 61.715 62.100 0.332 0.000 1.011 178 T CB 2.589 71.607 68.868 0.250 0.000 1.152 178 T HN 0.424 nan 8.240 nan 0.000 0.510 179 S N -0.749 115.095 115.700 0.240 0.000 2.855 179 S HA 0.560 5.031 4.470 0.001 0.000 0.308 179 S C -0.023 174.670 174.600 0.155 0.000 1.077 179 S CA -0.793 57.496 58.200 0.149 0.000 0.896 179 S CB 0.972 64.112 63.200 -0.101 0.000 1.339 179 S HN 0.974 nan 8.310 nan 0.000 0.602 180 E N 0.000 120.255 120.200 0.091 0.000 2.725 180 E HA 0.000 4.350 4.350 0.001 0.000 0.291 180 E CA 0.000 56.453 56.400 0.087 0.000 0.976 180 E CB 0.000 29.715 29.700 0.025 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440