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 3biw_1_E DATA FIRST_RESID 82 DATA SEQUENCE HAGTTYIFSK GGGQITYKWP PNDRPSTRAD RLAIGFSTVQ KEAVLVRVDS DATA SEQUENCE SSGLGDYLEL HIHQGKIGVK FNVGTDDIAI EESNAIINDG KYHVVRFTRS DATA SEQUENCE GGNATLQVDS WPVIERYPAX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE RQLTIFNSQA TIIIGGKEQG QPFQGQLSGL YYNGLKVLNM AAENDANIAI DATA SEQUENCE VGNVRLV 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 82 H HA 0.000 nan 4.556 nan 0.000 0.296 82 H C 0.000 175.387 175.328 0.099 0.000 0.993 82 H CA 0.000 55.951 56.048 -0.162 0.000 1.023 82 H CB 0.000 29.613 29.762 -0.248 0.000 1.292 83 A N 2.662 125.672 122.820 0.316 0.000 2.437 83 A HA 0.573 4.893 4.320 -0.000 0.000 0.303 83 A C 1.292 178.948 177.584 0.119 0.000 1.324 83 A CA 1.015 53.180 52.037 0.212 0.000 0.983 83 A CB -0.639 18.500 19.000 0.232 0.000 1.142 83 A HN 1.261 nan 8.150 nan 0.000 0.541 84 G N 2.388 111.244 108.800 0.092 0.000 2.566 84 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.280 84 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.280 84 G C 0.387 175.312 174.900 0.042 0.000 1.225 84 G CA 0.067 45.204 45.100 0.062 0.000 0.966 84 G HN 1.403 nan 8.290 nan 0.000 0.560 85 T N 1.838 116.420 114.554 0.047 0.000 2.750 85 T HA 0.430 4.780 4.350 -0.000 0.000 0.277 85 T C 0.402 175.129 174.700 0.044 0.000 0.996 85 T CA 1.397 63.526 62.100 0.049 0.000 1.195 85 T CB 0.059 68.995 68.868 0.115 0.000 0.963 85 T HN 0.801 nan 8.240 nan 0.000 0.516 86 T N 3.660 118.196 114.554 -0.029 0.000 2.841 86 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 86 T C -1.048 173.601 174.700 -0.086 0.000 1.000 86 T CA -0.478 61.587 62.100 -0.059 0.000 0.977 86 T CB 0.853 69.650 68.868 -0.119 0.000 0.979 86 T HN 0.430 nan 8.240 nan 0.000 0.446 87 Y N 1.505 121.798 120.300 -0.012 0.000 2.409 87 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 87 Y C -0.009 175.910 175.900 0.033 0.000 0.973 87 Y CA -1.091 56.997 58.100 -0.020 0.000 1.064 87 Y CB 1.347 39.800 38.460 -0.013 0.000 1.207 87 Y HN 0.480 nan 8.280 nan 0.000 0.452 88 I N 4.549 125.121 120.570 0.003 0.000 2.339 88 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 88 I C -1.218 174.838 176.117 -0.101 0.000 0.994 88 I CA -0.574 60.750 61.300 0.040 0.000 1.191 88 I CB 0.771 38.770 38.000 -0.003 0.000 1.343 88 I HN 0.407 nan 8.210 nan 0.000 0.458 89 F N 4.591 124.574 119.950 0.056 0.000 2.385 89 F HA 0.347 4.874 4.527 -0.000 0.000 0.360 89 F C 0.818 176.586 175.800 -0.053 0.000 1.122 89 F CA -0.172 57.839 58.000 0.019 0.000 1.090 89 F CB 1.183 40.200 39.000 0.028 0.000 1.150 89 F HN 0.361 nan 8.300 nan 0.000 0.472 90 S N 2.079 117.826 115.700 0.077 0.000 2.666 90 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 90 S C -0.082 174.544 174.600 0.042 0.000 1.149 90 S CA -1.181 57.039 58.200 0.034 0.000 1.020 90 S CB 0.743 63.948 63.200 0.009 0.000 1.127 90 S HN 0.428 nan 8.310 nan 0.000 0.537 91 K N 0.357 120.769 120.400 0.020 0.000 2.414 91 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 91 K C 1.096 177.715 176.600 0.032 0.000 0.993 91 K CA 0.843 57.142 56.287 0.020 0.000 0.964 91 K CB 0.035 32.542 32.500 0.010 0.000 0.925 91 K HN 0.936 nan 8.250 nan 0.000 0.487 92 G N 1.150 109.972 108.800 0.036 0.000 2.194 92 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 92 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 92 G C 0.512 175.451 174.900 0.065 0.000 0.987 92 G CA 0.087 45.211 45.100 0.040 0.000 0.635 92 G HN 1.204 nan 8.290 nan 0.000 0.520 93 G N -1.018 107.839 108.800 0.094 0.000 2.939 93 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 93 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 93 G C 0.801 175.823 174.900 0.203 0.000 1.487 93 G CA 0.780 45.978 45.100 0.164 0.000 0.935 93 G HN 2.275 nan 8.290 nan 0.000 0.553 94 G N -1.642 107.367 108.800 0.348 0.000 2.827 94 G HA2 0.843 4.803 3.960 -0.000 0.000 0.296 94 G HA3 0.843 4.803 3.960 -0.000 0.000 0.296 94 G C -0.895 174.219 174.900 0.356 0.000 1.362 94 G CA 0.637 45.920 45.100 0.305 0.000 0.809 94 G HN 1.312 nan 8.290 nan 0.000 0.522 95 Q N -0.408 119.559 119.800 0.278 0.000 2.443 95 Q HA 0.360 4.700 4.340 -0.000 0.000 0.241 95 Q C -1.844 174.226 176.000 0.117 0.000 0.880 95 Q CA -0.467 55.462 55.803 0.210 0.000 0.974 95 Q CB 1.555 30.358 28.738 0.109 0.000 1.482 95 Q HN 0.528 nan 8.270 nan 0.000 0.448 96 I N 3.269 123.902 120.570 0.106 0.000 2.321 96 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 96 I C -0.497 175.613 176.117 -0.013 0.000 0.998 96 I CA -0.411 60.885 61.300 -0.006 0.000 1.227 96 I CB 1.931 39.871 38.000 -0.100 0.000 1.368 96 I HN 0.516 nan 8.210 nan 0.000 0.466 97 T N 5.353 119.897 114.554 -0.017 0.000 2.840 97 T HA 0.283 4.633 4.350 -0.000 0.000 0.287 97 T C -0.950 173.742 174.700 -0.013 0.000 0.991 97 T CA -0.468 61.620 62.100 -0.020 0.000 0.964 97 T CB 0.930 69.785 68.868 -0.022 0.000 0.954 97 T HN 0.265 nan 8.240 nan 0.000 0.438 98 Y N 2.987 123.172 120.300 -0.192 0.000 2.326 98 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 98 Y C 0.035 175.773 175.900 -0.270 0.000 1.023 98 Y CA -1.018 56.919 58.100 -0.272 0.000 1.143 98 Y CB 0.847 39.056 38.460 -0.418 0.000 1.183 98 Y HN 0.459 nan 8.280 nan 0.000 0.485 99 K N 7.302 127.280 120.400 -0.704 0.000 2.464 99 K HA 0.166 4.486 4.320 -0.000 0.000 0.252 99 K C -0.980 175.251 176.600 -0.615 0.000 1.000 99 K CA -0.557 55.449 56.287 -0.468 0.000 0.951 99 K CB 0.508 32.870 32.500 -0.229 0.000 1.183 99 K HN 0.655 nan 8.250 nan 0.000 0.445 100 W N 5.332 126.326 121.300 -0.511 0.000 2.257 100 W HA 0.015 4.675 4.660 -0.000 0.000 0.337 100 W C -1.911 174.482 176.519 -0.211 0.000 1.321 100 W CA -1.480 55.657 57.345 -0.346 0.000 1.267 100 W CB 0.339 29.727 29.460 -0.121 0.000 1.187 100 W HN 0.412 nan 8.180 nan 0.000 0.565 101 P HA 0.006 nan 4.420 nan 0.000 0.266 101 P C -1.943 175.390 177.300 0.056 0.000 1.215 101 P CA -0.585 62.542 63.100 0.044 0.000 0.763 101 P CB 0.623 32.351 31.700 0.048 0.000 0.806 102 P HA -0.305 nan 4.420 nan 0.000 0.220 102 P C 0.895 178.193 177.300 -0.003 0.000 0.885 102 P CA 1.853 64.959 63.100 0.010 0.000 1.045 102 P CB -0.513 31.189 31.700 0.003 0.000 0.724 103 N N -0.311 118.388 118.700 -0.002 0.000 2.586 103 N HA -0.079 4.661 4.740 -0.000 0.000 0.206 103 N C -0.023 175.476 175.510 -0.018 0.000 1.377 103 N CA 0.846 53.889 53.050 -0.012 0.000 0.871 103 N CB -0.428 38.056 38.487 -0.005 0.000 1.107 103 N HN 0.333 nan 8.380 nan 0.000 0.462 104 D N -0.255 120.131 120.400 -0.022 0.000 2.530 104 D HA 0.076 4.716 4.640 -0.000 0.000 0.253 104 D C -0.094 176.088 176.300 -0.196 0.000 1.338 104 D CA -0.210 53.765 54.000 -0.042 0.000 0.806 104 D CB 0.620 41.462 40.800 0.069 0.000 1.160 104 D HN 0.098 nan 8.370 nan 0.000 0.514 105 R N 2.597 122.966 120.500 -0.219 0.000 2.399 105 R HA 0.173 4.513 4.340 -0.000 0.000 0.324 105 R C -2.126 173.887 176.300 -0.477 0.000 1.030 105 R CA -0.700 55.138 56.100 -0.436 0.000 0.984 105 R CB 0.275 30.435 30.300 -0.233 0.000 0.961 105 R HN 0.083 nan 8.270 nan 0.000 0.433 106 P HA 0.103 nan 4.420 nan 0.000 0.276 106 P C -0.685 176.368 177.300 -0.413 0.000 1.252 106 P CA -0.367 62.443 63.100 -0.483 0.000 0.802 106 P CB 1.322 32.713 31.700 -0.514 0.000 1.035 107 S N -0.412 115.134 115.700 -0.257 0.000 2.566 107 S HA 0.737 5.206 4.470 -0.000 0.000 0.298 107 S C -0.375 174.150 174.600 -0.125 0.000 1.083 107 S CA -0.361 57.735 58.200 -0.173 0.000 0.978 107 S CB 1.558 64.700 63.200 -0.097 0.000 1.073 107 S HN 0.746 nan 8.310 nan 0.000 0.491 108 T N -1.162 113.364 114.554 -0.047 0.000 2.923 108 T HA 0.498 4.848 4.350 -0.000 0.000 0.311 108 T C 0.164 174.881 174.700 0.028 0.000 1.183 108 T CA -0.897 61.189 62.100 -0.023 0.000 1.020 108 T CB 1.841 70.688 68.868 -0.036 0.000 1.165 108 T HN 0.547 nan 8.240 nan 0.000 0.482 109 R N 1.023 121.519 120.500 -0.007 0.000 2.175 109 R HA 0.590 4.930 4.340 -0.000 0.000 0.202 109 R C 0.603 176.883 176.300 -0.034 0.000 1.018 109 R CA 0.520 56.613 56.100 -0.011 0.000 1.029 109 R CB 0.023 30.309 30.300 -0.024 0.000 0.959 109 R HN 0.852 nan 8.270 nan 0.000 0.480 110 A N 0.443 123.235 122.820 -0.046 0.000 2.380 110 A HA 0.572 4.892 4.320 -0.000 0.000 0.315 110 A C -1.654 175.888 177.584 -0.071 0.000 1.101 110 A CA -0.830 51.161 52.037 -0.077 0.000 0.771 110 A CB 1.478 20.430 19.000 -0.081 0.000 1.287 110 A HN 0.269 nan 8.150 nan 0.000 0.436 111 D N 0.849 121.193 120.400 -0.093 0.000 2.934 111 D HA 0.406 5.046 4.640 -0.000 0.000 0.230 111 D C -1.059 175.205 176.300 -0.060 0.000 1.204 111 D CA -0.469 53.499 54.000 -0.053 0.000 0.873 111 D CB 1.804 42.683 40.800 0.131 0.000 1.645 111 D HN 0.379 nan 8.370 nan 0.000 0.502 112 R N 1.758 122.235 120.500 -0.037 0.000 2.388 112 R HA 0.480 4.820 4.340 -0.000 0.000 0.314 112 R C -0.953 175.463 176.300 0.192 0.000 0.959 112 R CA -0.908 55.240 56.100 0.079 0.000 0.851 112 R CB 1.500 31.899 30.300 0.166 0.000 1.168 112 R HN 0.329 nan 8.270 nan 0.000 0.472 113 L N 1.695 123.120 121.223 0.337 0.000 2.385 113 L HA 0.845 5.185 4.340 -0.000 0.000 0.273 113 L C -1.280 175.812 176.870 0.370 0.000 0.990 113 L CA -0.496 54.603 54.840 0.431 0.000 0.821 113 L CB 2.053 44.423 42.059 0.518 0.000 1.279 113 L HN 0.748 nan 8.230 nan 0.000 0.412 114 A N 5.640 128.670 122.820 0.352 0.000 2.549 114 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 114 A C -1.607 176.134 177.584 0.261 0.000 1.061 114 A CA -0.426 51.785 52.037 0.289 0.000 0.690 114 A CB 1.281 20.435 19.000 0.257 0.000 1.287 114 A HN 0.904 nan 8.150 nan 0.000 0.402 115 I N 0.390 121.111 120.570 0.251 0.000 2.908 115 I HA 0.663 4.833 4.170 -0.000 0.000 0.300 115 I C -0.340 175.990 176.117 0.355 0.000 1.385 115 I CA -0.548 60.902 61.300 0.249 0.000 1.004 115 I CB 2.266 40.366 38.000 0.167 0.000 1.309 115 I HN 0.949 nan 8.210 nan 0.000 0.449 116 G N 4.859 113.874 108.800 0.360 0.000 2.478 116 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 116 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 116 G C -1.246 173.907 174.900 0.423 0.000 1.259 116 G CA -0.448 44.944 45.100 0.487 0.000 0.933 116 G HN 0.580 nan 8.290 nan 0.000 0.478 117 F N 0.540 120.700 119.950 0.349 0.000 2.782 117 F HA 0.884 5.411 4.527 -0.000 0.000 0.366 117 F C -0.083 175.962 175.800 0.408 0.000 1.171 117 F CA -1.248 56.948 58.000 0.327 0.000 1.064 117 F CB 2.020 41.158 39.000 0.230 0.000 1.449 117 F HN 0.623 nan 8.300 nan 0.000 0.520 118 S N -0.071 115.975 115.700 0.577 0.000 2.511 118 S HA 0.530 5.000 4.470 -0.000 0.000 0.283 118 S C -1.127 173.739 174.600 0.444 0.000 1.078 118 S CA -0.289 58.118 58.200 0.345 0.000 0.994 118 S CB 0.653 63.932 63.200 0.132 0.000 1.171 118 S HN 1.206 nan 8.310 nan 0.000 0.444 119 T N 0.613 115.425 114.554 0.430 0.000 2.830 119 T HA 0.556 4.906 4.350 -0.000 0.000 0.322 119 T C -0.802 174.028 174.700 0.217 0.000 1.501 119 T CA -0.028 62.240 62.100 0.280 0.000 1.036 119 T CB 1.545 70.629 68.868 0.359 0.000 1.379 119 T HN 1.794 nan 8.240 nan 0.000 0.493 120 V N 1.222 121.204 119.914 0.113 0.000 2.843 120 V HA 0.564 4.684 4.120 -0.000 0.000 0.366 120 V C 0.050 176.183 176.094 0.065 0.000 1.283 120 V CA -0.396 61.957 62.300 0.089 0.000 1.303 120 V CB -0.281 31.576 31.823 0.057 0.000 1.418 120 V HN 0.720 nan 8.190 nan 0.000 0.598 121 Q N 0.253 120.105 119.800 0.085 0.000 2.248 121 Q HA 0.563 4.903 4.340 -0.000 0.000 0.263 121 Q C 0.437 176.471 176.000 0.057 0.000 1.007 121 Q CA -0.801 55.039 55.803 0.062 0.000 0.877 121 Q CB 2.300 31.081 28.738 0.073 0.000 1.315 121 Q HN 0.090 nan 8.270 nan 0.000 0.454 122 K N 0.371 120.788 120.400 0.028 0.000 2.244 122 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 122 K C -0.256 176.343 176.600 -0.002 0.000 1.052 122 K CA 0.929 57.216 56.287 0.000 0.000 0.980 122 K CB 0.759 33.245 32.500 -0.023 0.000 0.838 122 K HN 0.499 nan 8.250 nan 0.000 0.481 123 E N -0.078 120.133 120.200 0.019 0.000 2.248 123 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 123 E C -1.236 175.395 176.600 0.051 0.000 0.877 123 E CA -0.796 55.623 56.400 0.032 0.000 0.759 123 E CB 2.243 31.960 29.700 0.028 0.000 1.182 123 E HN 0.120 nan 8.360 nan 0.000 0.418 124 A N 1.241 124.093 122.820 0.053 0.000 2.601 124 A HA 0.382 4.702 4.320 -0.000 0.000 0.303 124 A C -1.597 176.003 177.584 0.027 0.000 1.004 124 A CA -0.633 51.449 52.037 0.075 0.000 0.742 124 A CB 0.815 19.930 19.000 0.192 0.000 1.250 124 A HN 0.229 nan 8.150 nan 0.000 0.406 125 V N 3.825 123.735 119.914 -0.007 0.000 2.370 125 V HA 0.353 4.473 4.120 -0.000 0.000 0.283 125 V C 1.012 176.976 176.094 -0.217 0.000 1.023 125 V CA -0.202 62.062 62.300 -0.060 0.000 0.857 125 V CB 1.101 32.906 31.823 -0.030 0.000 0.985 125 V HN 0.835 nan 8.190 nan 0.000 0.443 126 L N 4.916 125.924 121.223 -0.358 0.000 2.121 126 L HA 0.266 4.606 4.340 -0.000 0.000 0.200 126 L C 0.272 176.907 176.870 -0.391 0.000 1.077 126 L CA 0.880 55.366 54.840 -0.589 0.000 0.766 126 L CB -0.151 41.492 42.059 -0.693 0.000 0.931 126 L HN 0.380 nan 8.230 nan 0.000 0.452 127 V N -0.313 119.433 119.914 -0.280 0.000 2.876 127 V HA 0.513 4.633 4.120 -0.000 0.000 0.312 127 V C -0.703 175.297 176.094 -0.156 0.000 1.085 127 V CA -0.675 61.502 62.300 -0.205 0.000 0.945 127 V CB 2.587 34.297 31.823 -0.188 0.000 1.017 127 V HN 0.252 nan 8.190 nan 0.000 0.428 128 R N 2.504 122.934 120.500 -0.117 0.000 2.508 128 R HA 0.660 5.000 4.340 -0.000 0.000 0.283 128 R C -2.147 174.146 176.300 -0.012 0.000 1.120 128 R CA -0.332 55.738 56.100 -0.051 0.000 0.958 128 R CB 2.099 32.381 30.300 -0.031 0.000 1.215 128 R HN 0.555 nan 8.270 nan 0.000 0.427 129 V N 3.398 123.345 119.914 0.055 0.000 2.435 129 V HA 0.479 4.599 4.120 -0.000 0.000 0.290 129 V C -0.329 175.979 176.094 0.357 0.000 1.030 129 V CA -0.705 61.680 62.300 0.142 0.000 0.881 129 V CB 1.692 33.558 31.823 0.071 0.000 0.983 129 V HN 0.695 nan 8.190 nan 0.000 0.445 130 D N 2.388 122.957 120.400 0.281 0.000 2.481 130 D HA 0.398 5.038 4.640 -0.000 0.000 0.244 130 D C -0.388 176.054 176.300 0.237 0.000 1.057 130 D CA -0.312 53.868 54.000 0.300 0.000 0.848 130 D CB 2.334 43.237 40.800 0.171 0.000 1.388 130 D HN 0.623 nan 8.370 nan 0.000 0.475 131 S N 0.200 116.076 115.700 0.294 0.000 2.489 131 S HA 0.265 4.735 4.470 -0.000 0.000 0.277 131 S C 0.511 175.176 174.600 0.110 0.000 1.230 131 S CA -0.900 57.399 58.200 0.165 0.000 1.053 131 S CB 0.718 64.073 63.200 0.259 0.000 0.955 131 S HN 0.443 nan 8.310 nan 0.000 0.488 132 S N 3.338 119.072 115.700 0.056 0.000 3.129 132 S HA -0.019 4.451 4.470 -0.000 0.000 0.371 132 S C 0.568 175.197 174.600 0.049 0.000 1.196 132 S CA -0.154 58.072 58.200 0.044 0.000 0.989 132 S CB -1.080 62.131 63.200 0.018 0.000 0.695 132 S HN 1.601 nan 8.310 nan 0.000 0.499 133 S N 3.304 119.029 115.700 0.043 0.000 2.952 133 S HA 0.355 4.825 4.470 -0.000 0.000 0.351 133 S C 1.439 176.060 174.600 0.035 0.000 1.211 133 S CA -0.149 58.073 58.200 0.037 0.000 1.002 133 S CB -0.589 62.626 63.200 0.024 0.000 0.702 133 S HN 2.400 nan 8.310 nan 0.000 0.495 134 G N 2.918 111.742 108.800 0.039 0.000 3.141 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.205 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.205 134 G C -0.104 174.826 174.900 0.049 0.000 1.924 134 G CA -0.421 44.701 45.100 0.035 0.000 1.573 134 G HN 1.019 nan 8.290 nan 0.000 0.591 135 L N 2.389 123.646 121.223 0.058 0.000 2.525 135 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 135 L C 2.036 178.968 176.870 0.104 0.000 1.218 135 L CA 0.414 55.300 54.840 0.076 0.000 0.878 135 L CB 0.231 42.340 42.059 0.084 0.000 1.127 135 L HN 0.515 nan 8.230 nan 0.000 0.492 136 G N 1.351 110.214 108.800 0.105 0.000 2.396 136 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 136 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 136 G C 0.363 175.384 174.900 0.202 0.000 1.166 136 G CA -0.192 44.987 45.100 0.133 0.000 0.793 136 G HN 0.763 nan 8.290 nan 0.000 0.533 137 D N 0.224 120.718 120.400 0.155 0.000 2.949 137 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 137 D C -0.124 176.293 176.300 0.194 0.000 1.104 137 D CA 1.189 55.232 54.000 0.071 0.000 0.801 137 D CB -0.001 40.906 40.800 0.179 0.000 1.182 137 D HN 0.548 nan 8.370 nan 0.000 0.517 138 Y N -1.382 118.771 120.300 -0.245 0.000 2.687 138 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 138 Y C -2.368 173.383 175.900 -0.249 0.000 1.189 138 Y CA -1.507 56.533 58.100 -0.100 0.000 1.097 138 Y CB 0.637 39.110 38.460 0.022 0.000 1.342 138 Y HN 0.274 nan 8.280 nan 0.000 0.461 139 L N 2.299 123.587 121.223 0.108 0.000 2.410 139 L HA 0.729 5.069 4.340 -0.000 0.000 0.270 139 L C -1.342 175.585 176.870 0.095 0.000 0.983 139 L CA -0.384 54.450 54.840 -0.010 0.000 0.822 139 L CB 2.176 44.238 42.059 0.005 0.000 1.285 139 L HN 0.879 nan 8.230 nan 0.000 0.409 140 E N 3.776 123.977 120.200 0.002 0.000 2.275 140 E HA 0.479 4.829 4.350 -0.000 0.000 0.270 140 E C -1.977 174.419 176.600 -0.339 0.000 0.882 140 E CA -0.848 55.506 56.400 -0.077 0.000 0.758 140 E CB 2.074 31.818 29.700 0.074 0.000 1.195 140 E HN 0.623 nan 8.360 nan 0.000 0.419 141 L N 6.460 127.484 121.223 -0.332 0.000 2.294 141 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 141 L C -1.082 175.586 176.870 -0.337 0.000 1.015 141 L CA -0.084 54.512 54.840 -0.407 0.000 0.831 141 L CB 0.622 42.504 42.059 -0.294 0.000 1.217 141 L HN 0.620 nan 8.230 nan 0.000 0.420 142 H N 3.414 122.380 119.070 -0.174 0.000 2.941 142 H HA 0.627 5.183 4.556 -0.000 0.000 0.344 142 H C -1.161 174.079 175.328 -0.146 0.000 1.235 142 H CA -1.349 54.599 56.048 -0.166 0.000 1.149 142 H CB 1.775 31.472 29.762 -0.108 0.000 1.885 142 H HN 0.442 nan 8.280 nan 0.000 0.558 143 I N 1.868 122.511 120.570 0.122 0.000 2.411 143 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 143 I C -0.953 175.218 176.117 0.090 0.000 1.012 143 I CA -0.417 60.922 61.300 0.066 0.000 1.119 143 I CB 1.095 39.088 38.000 -0.011 0.000 1.261 143 I HN 0.514 nan 8.210 nan 0.000 0.448 144 H N 6.487 125.538 119.070 -0.031 0.000 2.595 144 H HA 0.283 4.839 4.556 -0.000 0.000 0.313 144 H C -0.377 174.922 175.328 -0.049 0.000 1.023 144 H CA -0.203 55.788 56.048 -0.094 0.000 1.218 144 H CB 0.737 30.402 29.762 -0.162 0.000 1.403 144 H HN 0.538 nan 8.280 nan 0.000 0.477 145 Q N 3.704 123.305 119.800 -0.332 0.000 2.468 145 Q HA -0.224 4.116 4.340 -0.000 0.000 0.289 145 Q C 0.900 176.826 176.000 -0.124 0.000 1.299 145 Q CA 0.866 56.504 55.803 -0.275 0.000 0.838 145 Q CB -1.610 26.889 28.738 -0.398 0.000 1.195 145 Q HN 1.258 nan 8.270 nan 0.000 0.456 146 G N -0.467 108.296 108.800 -0.061 0.000 2.184 146 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.264 146 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.264 146 G C -0.043 174.842 174.900 -0.024 0.000 0.975 146 G CA 0.751 45.837 45.100 -0.022 0.000 0.642 146 G HN 0.306 nan 8.290 nan 0.000 0.536 147 K N -0.130 120.255 120.400 -0.026 0.000 2.323 147 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 147 K C -0.352 176.255 176.600 0.011 0.000 0.947 147 K CA -1.130 55.140 56.287 -0.029 0.000 0.819 147 K CB 2.372 34.851 32.500 -0.036 0.000 1.109 147 K HN 0.108 nan 8.250 nan 0.000 0.429 148 I N 2.083 122.648 120.570 -0.009 0.000 2.588 148 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 148 I C 0.285 176.412 176.117 0.017 0.000 1.119 148 I CA 1.039 62.328 61.300 -0.018 0.000 1.419 148 I CB 0.580 38.568 38.000 -0.020 0.000 1.394 148 I HN 0.771 nan 8.210 nan 0.000 0.562 149 G N 5.309 114.117 108.800 0.013 0.000 2.645 149 G HA2 0.677 4.637 3.960 -0.000 0.000 0.292 149 G HA3 0.677 4.637 3.960 -0.000 0.000 0.292 149 G C -2.002 172.748 174.900 -0.251 0.000 1.415 149 G CA -0.558 44.540 45.100 -0.004 0.000 0.785 149 G HN 0.514 nan 8.290 nan 0.000 0.483 150 V N 0.112 119.892 119.914 -0.224 0.000 2.841 150 V HA 0.703 4.823 4.120 -0.000 0.000 0.310 150 V C -0.583 175.378 176.094 -0.221 0.000 1.090 150 V CA -0.883 61.174 62.300 -0.404 0.000 0.930 150 V CB 2.136 33.653 31.823 -0.510 0.000 1.014 150 V HN 0.824 nan 8.190 nan 0.000 0.425 151 K N 3.983 124.244 120.400 -0.232 0.000 2.443 151 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 151 K C -1.735 174.827 176.600 -0.063 0.000 0.933 151 K CA -0.402 55.839 56.287 -0.076 0.000 0.792 151 K CB 2.141 34.700 32.500 0.099 0.000 1.185 151 K HN 0.618 nan 8.250 nan 0.000 0.425 152 F N 0.469 120.219 119.950 -0.333 0.000 2.715 152 F HA 0.614 5.141 4.527 -0.000 0.000 0.318 152 F C -1.533 173.834 175.800 -0.721 0.000 1.141 152 F CA -1.022 56.577 58.000 -0.668 0.000 0.950 152 F CB 1.529 40.249 39.000 -0.466 0.000 1.374 152 F HN 0.404 nan 8.300 nan 0.000 0.477 153 N N 0.490 118.789 118.700 -0.668 0.000 2.600 153 N HA 0.313 5.053 4.740 -0.000 0.000 0.272 153 N C -0.782 174.552 175.510 -0.292 0.000 1.095 153 N CA -0.236 52.537 53.050 -0.462 0.000 0.993 153 N CB 2.382 40.592 38.487 -0.461 0.000 1.603 153 N HN 0.992 nan 8.380 nan 0.000 0.526 154 V N 0.925 120.780 119.914 -0.099 0.000 3.528 154 V HA 0.638 4.758 4.120 -0.000 0.000 0.294 154 V C 1.022 177.107 176.094 -0.014 0.000 1.404 154 V CA 1.073 63.330 62.300 -0.071 0.000 1.065 154 V CB 0.359 32.183 31.823 0.002 0.000 0.904 154 V HN 0.805 nan 8.190 nan 0.000 0.435 155 G N -0.398 108.386 108.800 -0.027 0.000 3.465 155 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.219 155 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.219 155 G C 0.505 175.397 174.900 -0.013 0.000 0.984 155 G CA 0.451 45.548 45.100 -0.004 0.000 0.864 155 G HN 0.397 nan 8.290 nan 0.000 0.485 156 T N 1.383 115.921 114.554 -0.027 0.000 3.074 156 T HA 0.367 4.717 4.350 -0.000 0.000 0.181 156 T C 0.428 175.099 174.700 -0.049 0.000 0.714 156 T CA 0.811 62.893 62.100 -0.030 0.000 2.341 156 T CB 0.011 68.862 68.868 -0.028 0.000 2.346 156 T HN 0.266 nan 8.240 nan 0.000 0.391 157 D N 1.210 121.565 120.400 -0.075 0.000 2.564 157 D HA 0.319 4.959 4.640 -0.000 0.000 0.273 157 D C -0.869 175.335 176.300 -0.160 0.000 1.192 157 D CA -0.500 53.447 54.000 -0.088 0.000 1.080 157 D CB 0.444 41.197 40.800 -0.078 0.000 1.160 157 D HN 0.242 nan 8.370 nan 0.000 0.607 158 D N 0.466 120.772 120.400 -0.157 0.000 2.264 158 D HA 0.356 4.996 4.640 -0.000 0.000 0.250 158 D C -0.112 175.985 176.300 -0.339 0.000 1.113 158 D CA -0.003 53.851 54.000 -0.244 0.000 0.871 158 D CB 1.474 42.213 40.800 -0.102 0.000 1.167 158 D HN 0.173 nan 8.370 nan 0.000 0.447 159 I N 1.556 121.737 120.570 -0.648 0.000 2.404 159 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 159 I C 0.020 175.792 176.117 -0.575 0.000 0.992 159 I CA -0.710 60.203 61.300 -0.645 0.000 1.149 159 I CB 1.834 39.301 38.000 -0.888 0.000 1.315 159 I HN 0.272 nan 8.210 nan 0.000 0.446 160 A N 7.181 129.866 122.820 -0.225 0.000 2.413 160 A HA 0.906 5.226 4.320 -0.000 0.000 0.307 160 A C -1.186 176.424 177.584 0.042 0.000 1.087 160 A CA -0.587 51.406 52.037 -0.073 0.000 0.750 160 A CB 2.008 20.991 19.000 -0.029 0.000 1.296 160 A HN 0.738 nan 8.150 nan 0.000 0.423 161 I N 0.442 121.077 120.570 0.109 0.000 2.692 161 I HA 0.609 4.779 4.170 -0.000 0.000 0.293 161 I C -1.123 175.065 176.117 0.120 0.000 1.200 161 I CA -0.173 61.215 61.300 0.148 0.000 1.036 161 I CB 1.829 39.982 38.000 0.255 0.000 1.258 161 I HN 0.932 nan 8.210 nan 0.000 0.421 162 E N 5.308 125.567 120.200 0.099 0.000 2.366 162 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 162 E C -1.686 174.945 176.600 0.051 0.000 0.923 162 E CA -0.682 55.765 56.400 0.078 0.000 0.761 162 E CB 1.938 31.690 29.700 0.086 0.000 1.231 162 E HN 0.518 nan 8.360 nan 0.000 0.443 163 E N 1.928 122.142 120.200 0.022 0.000 1.861 163 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 163 E C -0.047 176.508 176.600 -0.075 0.000 1.137 163 E CA 0.129 56.506 56.400 -0.037 0.000 0.944 163 E CB 0.354 30.005 29.700 -0.082 0.000 1.092 163 E HN 0.498 nan 8.360 nan 0.000 0.420 164 S N 3.264 118.936 115.700 -0.047 0.000 2.501 164 S HA 0.012 4.482 4.470 -0.000 0.000 0.220 164 S C 1.207 175.759 174.600 -0.080 0.000 0.997 164 S CA -0.026 58.145 58.200 -0.047 0.000 0.919 164 S CB -0.026 63.168 63.200 -0.010 0.000 0.778 164 S HN 0.372 nan 8.310 nan 0.000 0.523 165 N N 2.969 121.603 118.700 -0.109 0.000 2.131 165 N HA 0.180 4.920 4.740 -0.000 0.000 0.190 165 N C 1.095 176.479 175.510 -0.211 0.000 1.055 165 N CA 1.066 54.050 53.050 -0.110 0.000 0.853 165 N CB -1.066 37.384 38.487 -0.062 0.000 1.035 165 N HN 0.518 nan 8.380 nan 0.000 0.440 166 A N 1.310 123.840 122.820 -0.483 0.000 2.475 166 A HA 0.278 4.598 4.320 -0.000 0.000 0.239 166 A C 0.271 177.592 177.584 -0.438 0.000 1.087 166 A CA 0.114 51.713 52.037 -0.730 0.000 0.779 166 A CB -0.055 17.803 19.000 -1.904 0.000 1.036 166 A HN 0.410 nan 8.150 nan 0.000 0.506 167 I N 0.584 120.947 120.570 -0.344 0.000 2.646 167 I HA 0.508 4.678 4.170 -0.000 0.000 0.299 167 I C -0.121 175.839 176.117 -0.263 0.000 1.036 167 I CA -0.793 60.387 61.300 -0.200 0.000 1.074 167 I CB 1.848 39.803 38.000 -0.075 0.000 1.258 167 I HN 0.621 nan 8.210 nan 0.000 0.430 168 I N 2.943 123.405 120.570 -0.180 0.000 4.541 168 I HA 0.267 4.437 4.170 -0.000 0.000 0.337 168 I C 0.470 176.677 176.117 0.150 0.000 1.338 168 I CA -0.062 61.087 61.300 -0.252 0.000 1.244 168 I CB -0.520 37.365 38.000 -0.191 0.000 1.417 168 I HN 0.499 nan 8.210 nan 0.000 0.501 169 N N 1.458 120.241 118.700 0.139 0.000 2.389 169 N HA -0.039 4.701 4.740 -0.000 0.000 0.237 169 N C 0.116 175.722 175.510 0.161 0.000 1.148 169 N CA 0.337 53.499 53.050 0.187 0.000 0.854 169 N CB -0.440 38.120 38.487 0.121 0.000 1.115 169 N HN 0.540 nan 8.380 nan 0.000 0.492 170 D N -0.892 119.622 120.400 0.190 0.000 2.370 170 D HA 0.147 4.786 4.640 -0.000 0.000 0.230 170 D C 1.235 177.621 176.300 0.143 0.000 1.143 170 D CA -0.034 54.061 54.000 0.158 0.000 0.834 170 D CB -0.587 40.318 40.800 0.175 0.000 0.944 170 D HN 0.293 nan 8.370 nan 0.000 0.504 171 G N 0.120 109.013 108.800 0.154 0.000 2.196 171 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.268 171 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.268 171 G C 0.344 175.289 174.900 0.076 0.000 0.975 171 G CA 0.816 45.983 45.100 0.112 0.000 0.648 171 G HN 0.529 nan 8.290 nan 0.000 0.538 172 K N -1.018 119.427 120.400 0.075 0.000 2.132 172 K HA 0.542 4.862 4.320 -0.000 0.000 0.241 172 K C -0.073 176.428 176.600 -0.166 0.000 1.000 172 K CA -1.144 55.112 56.287 -0.052 0.000 0.911 172 K CB 0.929 33.381 32.500 -0.081 0.000 1.093 172 K HN 0.013 nan 8.250 nan 0.000 0.460 173 Y N 2.384 122.434 120.300 -0.416 0.000 2.442 173 Y HA 0.047 4.597 4.550 -0.000 0.000 0.330 173 Y C -0.472 175.005 175.900 -0.705 0.000 1.129 173 Y CA 0.104 57.932 58.100 -0.455 0.000 1.365 173 Y CB 0.106 38.353 38.460 -0.355 0.000 1.233 173 Y HN 0.429 nan 8.280 nan 0.000 0.529 174 H N 3.640 122.797 119.070 0.145 0.000 2.974 174 H HA 0.493 5.049 4.556 -0.000 0.000 0.366 174 H C -1.360 173.887 175.328 -0.135 0.000 1.155 174 H CA -0.699 55.205 56.048 -0.240 0.000 1.186 174 H CB 1.951 31.352 29.762 -0.602 0.000 1.799 174 H HN 0.392 nan 8.280 nan 0.000 0.541 175 V N 2.829 122.839 119.914 0.159 0.000 2.531 175 V HA 0.280 4.400 4.120 -0.000 0.000 0.301 175 V C -0.327 175.951 176.094 0.308 0.000 1.034 175 V CA -0.731 61.725 62.300 0.261 0.000 0.865 175 V CB 2.362 34.278 31.823 0.156 0.000 0.995 175 V HN 0.466 nan 8.190 nan 0.000 0.424 176 V N 7.046 127.186 119.914 0.375 0.000 2.628 176 V HA 0.706 4.826 4.120 -0.000 0.000 0.306 176 V C -0.548 175.701 176.094 0.259 0.000 1.045 176 V CA -0.578 61.910 62.300 0.315 0.000 0.905 176 V CB 2.026 34.045 31.823 0.327 0.000 0.997 176 V HN 0.932 nan 8.190 nan 0.000 0.436 177 R N 5.544 126.182 120.500 0.229 0.000 2.513 177 R HA 0.492 4.832 4.340 -0.000 0.000 0.301 177 R C -1.570 174.877 176.300 0.245 0.000 0.968 177 R CA -0.401 55.829 56.100 0.216 0.000 0.872 177 R CB 2.252 32.643 30.300 0.153 0.000 1.177 177 R HN 0.668 nan 8.270 nan 0.000 0.444 178 F N 1.139 121.150 119.950 0.103 0.000 2.458 178 F HA 0.557 5.084 4.527 0.000 0.000 0.330 178 F C -0.547 175.286 175.800 0.054 0.000 1.082 178 F CA -0.249 57.794 58.000 0.071 0.000 0.995 178 F CB 2.309 41.344 39.000 0.058 0.000 1.170 178 F HN 0.278 nan 8.300 nan 0.000 0.478 179 T N 5.928 119.795 114.554 -1.144 0.000 2.952 179 T HA 0.464 4.814 4.350 -0.000 0.000 0.305 179 T C -1.416 172.604 174.700 -1.133 0.000 1.064 179 T CA -0.653 60.944 62.100 -0.839 0.000 1.008 179 T CB 1.449 70.098 68.868 -0.365 0.000 1.078 179 T HN 0.772 nan 8.240 nan 0.000 0.459 180 R N 1.505 121.576 120.500 -0.715 0.000 2.744 180 R HA 0.716 5.056 4.340 -0.000 0.000 0.279 180 R C -1.306 174.822 176.300 -0.287 0.000 0.977 180 R CA -0.587 55.201 56.100 -0.520 0.000 0.906 180 R CB 1.668 31.683 30.300 -0.476 0.000 1.197 180 R HN 0.591 nan 8.270 nan 0.000 0.463 181 S N 2.582 118.148 115.700 -0.223 0.000 2.488 181 S HA 0.439 4.909 4.470 -0.000 0.000 0.151 181 S C 0.193 174.725 174.600 -0.114 0.000 1.401 181 S CA 0.382 58.492 58.200 -0.151 0.000 1.221 181 S CB 0.332 63.438 63.200 -0.156 0.000 1.407 181 S HN 1.183 nan 8.310 nan 0.000 0.406 182 G N 3.359 112.110 108.800 -0.082 0.000 2.536 182 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.277 182 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.277 182 G C 0.948 175.865 174.900 0.028 0.000 1.155 182 G CA 0.211 45.295 45.100 -0.027 0.000 0.960 182 G HN 1.610 nan 8.290 nan 0.000 0.544 183 G N 0.615 109.449 108.800 0.057 0.000 2.411 183 G HA2 0.139 4.099 3.960 -0.000 0.000 0.213 183 G HA3 0.139 4.099 3.960 -0.000 0.000 0.213 183 G C 0.719 175.719 174.900 0.167 0.000 1.166 183 G CA 0.910 46.109 45.100 0.164 0.000 0.802 183 G HN 0.777 nan 8.290 nan 0.000 0.533 184 N N 1.664 120.347 118.700 -0.028 0.000 2.412 184 N HA 0.393 5.133 4.740 -0.000 0.000 0.258 184 N C 0.070 175.522 175.510 -0.097 0.000 1.236 184 N CA 0.671 53.618 53.050 -0.171 0.000 0.882 184 N CB 1.263 39.468 38.487 -0.471 0.000 1.066 184 N HN 0.384 nan 8.380 nan 0.000 0.465 185 A N 1.312 124.129 122.820 -0.006 0.000 2.530 185 A HA 0.821 5.141 4.320 -0.000 0.000 0.288 185 A C -0.458 177.114 177.584 -0.020 0.000 1.172 185 A CA -0.528 51.482 52.037 -0.045 0.000 0.733 185 A CB 1.791 20.942 19.000 0.252 0.000 1.320 185 A HN 0.448 nan 8.150 nan 0.000 0.419 186 T N 0.072 114.528 114.554 -0.163 0.000 2.956 186 T HA 0.581 4.931 4.350 -0.000 0.000 0.312 186 T C -1.800 172.904 174.700 0.006 0.000 1.151 186 T CA -0.186 61.888 62.100 -0.045 0.000 1.024 186 T CB 1.216 70.038 68.868 -0.076 0.000 1.140 186 T HN 0.942 nan 8.240 nan 0.000 0.473 187 L N 2.639 123.939 121.223 0.127 0.000 2.393 187 L HA 0.781 5.121 4.340 -0.000 0.000 0.260 187 L C -1.473 175.489 176.870 0.154 0.000 1.002 187 L CA -0.264 54.692 54.840 0.192 0.000 0.818 187 L CB 2.165 44.365 42.059 0.235 0.000 1.369 187 L HN 0.600 nan 8.230 nan 0.000 0.412 188 Q N 2.964 122.866 119.800 0.170 0.000 2.364 188 Q HA 0.470 4.810 4.340 -0.000 0.000 0.251 188 Q C -2.180 173.944 176.000 0.207 0.000 0.927 188 Q CA -0.472 55.435 55.803 0.174 0.000 0.924 188 Q CB 2.287 31.113 28.738 0.146 0.000 1.419 188 Q HN 0.551 nan 8.270 nan 0.000 0.427 189 V N 4.133 124.191 119.914 0.241 0.000 2.472 189 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 189 V C 0.711 177.073 176.094 0.446 0.000 1.037 189 V CA -0.187 62.285 62.300 0.285 0.000 0.908 189 V CB 1.502 33.412 31.823 0.146 0.000 0.985 189 V HN 0.962 nan 8.190 nan 0.000 0.454 190 D N 3.269 123.891 120.400 0.370 0.000 4.304 190 D HA -0.287 4.353 4.640 -0.000 0.000 0.242 190 D C 1.281 177.698 176.300 0.195 0.000 0.625 190 D CA 2.355 56.537 54.000 0.303 0.000 0.997 190 D CB -0.695 40.394 40.800 0.481 0.000 0.459 190 D HN 0.677 nan 8.370 nan 0.000 0.378 191 S N -0.953 114.823 115.700 0.127 0.000 2.733 191 S HA 0.089 4.559 4.470 -0.000 0.000 0.247 191 S C 0.358 174.947 174.600 -0.017 0.000 1.043 191 S CA -0.641 57.549 58.200 -0.017 0.000 1.066 191 S CB 0.776 63.882 63.200 -0.157 0.000 1.045 191 S HN 0.266 nan 8.310 nan 0.000 0.586 192 W N 4.239 125.562 121.300 0.038 0.000 2.186 192 W HA 0.074 4.734 4.660 -0.000 0.000 0.355 192 W C -2.193 174.347 176.519 0.035 0.000 1.293 192 W CA -0.778 56.589 57.345 0.037 0.000 1.316 192 W CB -0.338 29.148 29.460 0.044 0.000 1.212 192 W HN 0.051 nan 8.180 nan 0.000 0.610 193 P HA -0.000 nan 4.420 nan 0.000 0.268 193 P C -0.434 176.962 177.300 0.159 0.000 1.208 193 P CA 0.086 63.276 63.100 0.150 0.000 0.777 193 P CB 0.672 32.447 31.700 0.126 0.000 0.875 194 V N 3.928 123.909 119.914 0.112 0.000 2.555 194 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 194 V C 0.968 177.122 176.094 0.100 0.000 1.044 194 V CA -0.012 62.352 62.300 0.107 0.000 1.026 194 V CB 0.017 31.889 31.823 0.081 0.000 0.981 194 V HN 0.332 nan 8.190 nan 0.000 0.480 195 I N 5.069 125.705 120.570 0.110 0.000 2.396 195 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 195 I C 0.170 176.359 176.117 0.120 0.000 0.999 195 I CA -0.253 61.109 61.300 0.105 0.000 1.310 195 I CB 1.022 39.088 38.000 0.110 0.000 1.404 195 I HN 0.628 nan 8.210 nan 0.000 0.496 196 E N 5.242 125.513 120.200 0.119 0.000 2.218 196 E HA 0.468 4.818 4.350 -0.000 0.000 0.263 196 E C -0.967 175.772 176.600 0.232 0.000 0.879 196 E CA -1.005 55.518 56.400 0.205 0.000 0.762 196 E CB 2.564 32.383 29.700 0.199 0.000 1.166 196 E HN 0.278 nan 8.360 nan 0.000 0.415 197 R N 2.350 123.050 120.500 0.333 0.000 2.445 197 R HA 0.310 4.650 4.340 -0.000 0.000 0.308 197 R C -1.681 174.920 176.300 0.501 0.000 0.961 197 R CA -0.504 55.782 56.100 0.310 0.000 0.862 197 R CB 0.473 30.909 30.300 0.226 0.000 1.144 197 R HN 0.460 nan 8.270 nan 0.000 0.447 198 Y N 5.755 126.084 120.300 0.048 0.000 2.658 198 Y HA 0.325 4.875 4.550 -0.000 0.000 0.362 198 Y C -1.825 174.094 175.900 0.031 0.000 1.017 198 Y CA -2.974 55.150 58.100 0.040 0.000 1.134 198 Y CB 0.155 38.631 38.460 0.027 0.000 1.144 198 Y HN 0.599 nan 8.280 nan 0.000 0.655 199 P HA -0.160 nan 4.420 nan 0.000 0.271 199 P C 0.531 177.869 177.300 0.062 0.000 1.179 199 P CA 0.438 63.580 63.100 0.070 0.000 0.766 199 P CB 0.939 32.659 31.700 0.033 0.000 0.789 232 R N 1.036 121.540 120.500 0.006 0.000 2.340 232 R HA 0.497 4.837 4.340 -0.000 0.000 0.300 232 R C -0.844 175.458 176.300 0.003 0.000 1.069 232 R CA -0.125 55.978 56.100 0.005 0.000 0.984 232 R CB 0.658 30.960 30.300 0.004 0.000 1.003 232 R HN 0.371 nan 8.270 nan 0.000 0.459 233 Q N 3.389 123.192 119.800 0.005 0.000 2.377 233 Q HA 0.341 4.681 4.340 -0.000 0.000 0.271 233 Q C -0.380 175.625 176.000 0.009 0.000 1.077 233 Q CA -0.805 55.002 55.803 0.007 0.000 0.820 233 Q CB 2.397 31.144 28.738 0.014 0.000 1.347 233 Q HN 0.572 nan 8.270 nan 0.000 0.444 234 L N 0.278 121.508 121.223 0.012 0.000 2.456 234 L HA 0.332 4.672 4.340 -0.000 0.000 0.257 234 L C 1.041 177.926 176.870 0.024 0.000 1.162 234 L CA 0.146 54.995 54.840 0.015 0.000 0.808 234 L CB 0.811 42.878 42.059 0.014 0.000 1.136 234 L HN 0.692 nan 8.230 nan 0.000 0.466 235 T N 0.457 115.024 114.554 0.021 0.000 3.019 235 T HA 0.347 4.697 4.350 -0.000 0.000 0.247 235 T C 0.539 175.258 174.700 0.032 0.000 0.992 235 T CA 0.063 62.175 62.100 0.020 0.000 1.036 235 T CB 0.304 69.175 68.868 0.005 0.000 1.063 235 T HN 0.209 nan 8.240 nan 0.000 0.476 236 I N 2.222 122.819 120.570 0.044 0.000 2.353 236 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 236 I C -0.764 175.444 176.117 0.152 0.000 0.992 236 I CA -0.821 60.525 61.300 0.076 0.000 1.268 236 I CB 1.102 39.131 38.000 0.047 0.000 1.387 236 I HN 0.103 nan 8.210 nan 0.000 0.478 237 F N 6.975 126.916 119.950 -0.014 0.000 2.462 237 F HA 0.303 4.830 4.527 -0.000 0.000 0.354 237 F C 0.122 175.908 175.800 -0.023 0.000 1.192 237 F CA -1.360 56.638 58.000 -0.003 0.000 1.173 237 F CB -0.811 38.192 39.000 0.006 0.000 1.402 237 F HN 0.425 nan 8.300 nan 0.000 0.595 238 N N 2.215 121.076 118.700 0.267 0.000 2.508 238 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 238 N C 0.235 175.723 175.510 -0.037 0.000 1.216 238 N CA 0.079 53.169 53.050 0.067 0.000 0.943 238 N CB 0.538 39.065 38.487 0.068 0.000 1.113 238 N HN 0.476 nan 8.380 nan 0.000 0.447 239 S N 0.329 115.957 115.700 -0.120 0.000 3.315 239 S HA -0.265 4.205 4.470 -0.000 0.000 0.294 239 S C -0.454 174.005 174.600 -0.235 0.000 0.856 239 S CA 0.205 58.302 58.200 -0.172 0.000 1.370 239 S CB -1.063 62.088 63.200 -0.082 0.000 1.080 239 S HN 0.482 nan 8.310 nan 0.000 0.483 240 Q N 2.037 121.555 119.800 -0.470 0.000 2.296 240 Q HA 0.506 4.846 4.340 -0.000 0.000 0.262 240 Q C 1.011 176.853 176.000 -0.264 0.000 0.981 240 Q CA 0.428 55.912 55.803 -0.531 0.000 0.905 240 Q CB 1.052 29.242 28.738 -0.914 0.000 1.186 240 Q HN 0.725 nan 8.270 nan 0.000 0.399 241 A N 2.403 125.271 122.820 0.080 0.000 2.211 241 A HA 0.166 4.486 4.320 -0.000 0.000 0.208 241 A C 0.336 178.143 177.584 0.372 0.000 1.250 241 A CA 0.607 52.791 52.037 0.246 0.000 0.935 241 A CB 0.782 19.843 19.000 0.102 0.000 0.982 241 A HN 0.680 nan 8.150 nan 0.000 0.490 242 T N -1.858 112.889 114.554 0.323 0.000 3.041 242 T HA 0.655 5.005 4.350 -0.000 0.000 0.321 242 T C -1.048 173.712 174.700 0.099 0.000 1.184 242 T CA -0.357 61.828 62.100 0.143 0.000 1.050 242 T CB 1.019 69.919 68.868 0.053 0.000 1.159 242 T HN 0.133 nan 8.240 nan 0.000 0.469 243 I N 3.353 123.906 120.570 -0.029 0.000 2.330 243 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 243 I C -0.448 175.630 176.117 -0.064 0.000 1.001 243 I CA -1.010 60.239 61.300 -0.084 0.000 1.193 243 I CB 1.333 39.219 38.000 -0.190 0.000 1.345 243 I HN 0.577 nan 8.210 nan 0.000 0.461 244 I N 7.705 128.239 120.570 -0.059 0.000 2.382 244 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 244 I C -0.347 175.726 176.117 -0.073 0.000 1.007 244 I CA -0.442 60.830 61.300 -0.048 0.000 1.142 244 I CB 1.341 39.324 38.000 -0.028 0.000 1.289 244 I HN 0.395 nan 8.210 nan 0.000 0.453 245 I N 5.563 126.097 120.570 -0.061 0.000 2.336 245 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 245 I C 0.985 177.072 176.117 -0.050 0.000 0.991 245 I CA 0.004 61.249 61.300 -0.092 0.000 1.227 245 I CB 1.474 39.442 38.000 -0.053 0.000 1.366 245 I HN 0.873 nan 8.210 nan 0.000 0.466 246 G N 3.474 112.145 108.800 -0.214 0.000 2.551 246 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.186 246 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.186 246 G C 0.928 175.772 174.900 -0.093 0.000 1.002 246 G CA -0.231 44.755 45.100 -0.190 0.000 0.723 246 G HN 1.173 nan 8.290 nan 0.000 0.481 247 G N 0.731 109.471 108.800 -0.100 0.000 2.416 247 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.301 247 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.301 247 G C 0.900 175.794 174.900 -0.010 0.000 0.985 247 G CA 2.025 47.089 45.100 -0.061 0.000 0.934 247 G HN 0.931 nan 8.290 nan 0.000 0.513 248 K N -0.592 119.815 120.400 0.011 0.000 2.121 248 K HA 0.109 4.429 4.320 -0.000 0.000 0.203 248 K C 2.142 178.748 176.600 0.011 0.000 1.041 248 K CA 0.742 57.047 56.287 0.029 0.000 0.969 248 K CB -0.037 32.499 32.500 0.059 0.000 0.799 248 K HN 0.369 nan 8.250 nan 0.000 0.456 249 E N 0.498 120.701 120.200 0.005 0.000 2.130 249 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 249 E C 1.384 177.972 176.600 -0.020 0.000 0.998 249 E CA 1.461 57.858 56.400 -0.006 0.000 0.806 249 E CB 0.175 29.870 29.700 -0.008 0.000 0.738 249 E HN 0.264 nan 8.360 nan 0.000 0.459 250 Q N -0.854 118.929 119.800 -0.029 0.000 2.482 250 Q HA 0.135 4.475 4.340 -0.000 0.000 0.209 250 Q C 0.678 176.657 176.000 -0.036 0.000 0.961 250 Q CA 0.724 56.500 55.803 -0.045 0.000 0.945 250 Q CB 0.598 29.302 28.738 -0.056 0.000 1.012 250 Q HN 0.387 nan 8.270 nan 0.000 0.515 251 G N 0.983 109.771 108.800 -0.020 0.000 2.298 251 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 251 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 251 G C -0.264 174.630 174.900 -0.009 0.000 1.075 251 G CA 0.059 45.151 45.100 -0.013 0.000 0.960 251 G HN 0.378 nan 8.290 nan 0.000 0.502 252 Q N -1.221 118.579 119.800 0.001 0.000 3.693 252 Q HA 0.142 4.482 4.340 -0.000 0.000 0.226 252 Q C -2.813 173.207 176.000 0.034 0.000 0.757 252 Q CA -1.485 54.324 55.803 0.011 0.000 0.891 252 Q CB 1.835 30.573 28.738 -0.001 0.000 1.561 252 Q HN 0.335 nan 8.270 nan 0.000 0.390 253 P HA -0.137 nan 4.420 nan 0.000 0.266 253 P C -0.871 176.494 177.300 0.108 0.000 1.180 253 P CA 0.490 63.631 63.100 0.069 0.000 0.765 253 P CB 0.277 32.014 31.700 0.061 0.000 0.806 254 F N 3.057 122.955 119.950 -0.088 0.000 2.458 254 F HA 0.419 4.946 4.527 0.000 0.000 0.330 254 F C -0.334 175.444 175.800 -0.036 0.000 1.082 254 F CA -0.335 57.585 58.000 -0.134 0.000 0.995 254 F CB 1.471 40.270 39.000 -0.335 0.000 1.170 254 F HN 0.253 nan 8.300 nan 0.000 0.478 255 Q N 4.465 123.756 119.800 -0.848 0.000 2.294 255 Q HA 0.622 4.962 4.340 -0.000 0.000 0.264 255 Q C -0.434 175.058 176.000 -0.847 0.000 0.992 255 Q CA -0.673 54.789 55.803 -0.568 0.000 0.747 255 Q CB 1.958 30.567 28.738 -0.216 0.000 1.262 255 Q HN 1.085 nan 8.270 nan 0.000 0.452 256 G N 1.768 110.203 108.800 -0.609 0.000 2.441 256 G HA2 0.082 4.042 3.960 -0.000 0.000 0.222 256 G HA3 0.082 4.042 3.960 -0.000 0.000 0.222 256 G C -1.730 173.261 174.900 0.151 0.000 1.254 256 G CA -0.676 44.266 45.100 -0.264 0.000 0.959 256 G HN 0.361 nan 8.290 nan 0.000 0.474 257 Q N -0.304 119.722 119.800 0.376 0.000 2.347 257 Q HA 0.711 5.051 4.340 -0.000 0.000 0.271 257 Q C -1.142 175.112 176.000 0.423 0.000 1.064 257 Q CA -0.540 55.525 55.803 0.437 0.000 0.800 257 Q CB 2.859 31.833 28.738 0.393 0.000 1.304 257 Q HN 0.463 nan 8.270 nan 0.000 0.438 258 L N 1.427 122.834 121.223 0.306 0.000 2.362 258 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 258 L C -0.386 176.459 176.870 -0.040 0.000 1.002 258 L CA -0.633 54.305 54.840 0.163 0.000 0.818 258 L CB 2.033 44.232 42.059 0.234 0.000 1.298 258 L HN 0.737 nan 8.230 nan 0.000 0.420 259 S N -0.248 115.385 115.700 -0.112 0.000 2.651 259 S HA 0.703 5.173 4.470 -0.000 0.000 0.279 259 S C 0.213 174.850 174.600 0.063 0.000 1.148 259 S CA -0.315 57.828 58.200 -0.094 0.000 0.837 259 S CB 1.655 64.668 63.200 -0.312 0.000 1.138 259 S HN 1.064 nan 8.310 nan 0.000 0.478 260 G N 0.538 109.393 108.800 0.091 0.000 2.142 260 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.255 260 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.255 260 G C -0.399 174.596 174.900 0.159 0.000 0.803 260 G CA 0.529 45.707 45.100 0.129 0.000 1.195 260 G HN 1.278 nan 8.290 nan 0.000 0.366 261 L N 2.564 123.869 121.223 0.137 0.000 2.265 261 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 261 L C -0.446 176.543 176.870 0.197 0.000 1.058 261 L CA -1.823 53.102 54.840 0.143 0.000 0.809 261 L CB 0.786 42.883 42.059 0.064 0.000 1.179 261 L HN 0.331 nan 8.230 nan 0.000 0.429 262 Y N 5.889 126.249 120.300 0.101 0.000 2.331 262 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 262 Y C -1.906 174.102 175.900 0.180 0.000 0.960 262 Y CA -0.809 57.352 58.100 0.103 0.000 1.130 262 Y CB 1.169 39.678 38.460 0.081 0.000 1.164 262 Y HN 0.649 nan 8.280 nan 0.000 0.458 263 Y N 6.975 126.994 120.300 -0.467 0.000 2.332 263 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 263 Y C -0.238 175.379 175.900 -0.471 0.000 0.978 263 Y CA -1.500 56.402 58.100 -0.330 0.000 1.205 263 Y CB 0.528 38.922 38.460 -0.111 0.000 1.131 263 Y HN 0.825 nan 8.280 nan 0.000 0.462 264 N N 4.529 122.633 118.700 -0.995 0.000 2.698 264 N HA -0.223 4.517 4.740 -0.000 0.000 0.258 264 N C 1.076 176.254 175.510 -0.554 0.000 0.978 264 N CA 1.871 54.492 53.050 -0.716 0.000 0.777 264 N CB -1.037 37.012 38.487 -0.731 0.000 0.907 264 N HN 1.321 nan 8.380 nan 0.000 0.543 265 G N -1.955 106.320 108.800 -0.875 0.000 2.241 265 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 265 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 265 G C 0.039 174.803 174.900 -0.226 0.000 0.998 265 G CA 0.258 45.176 45.100 -0.304 0.000 0.621 265 G HN 0.402 nan 8.290 nan 0.000 0.519 266 L N 1.080 122.105 121.223 -0.330 0.000 2.265 266 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 266 L C 0.521 177.304 176.870 -0.144 0.000 1.058 266 L CA -0.371 54.349 54.840 -0.201 0.000 0.809 266 L CB 1.233 43.152 42.059 -0.233 0.000 1.179 266 L HN 0.050 nan 8.230 nan 0.000 0.429 267 K N 3.293 123.663 120.400 -0.050 0.000 2.559 267 K HA 0.141 4.461 4.320 -0.000 0.000 0.236 267 K C 1.137 177.702 176.600 -0.060 0.000 1.185 267 K CA -0.301 56.005 56.287 0.032 0.000 1.157 267 K CB 0.825 33.382 32.500 0.095 0.000 1.782 267 K HN 0.459 nan 8.250 nan 0.000 0.419 268 V N 0.970 120.799 119.914 -0.141 0.000 2.311 268 V HA -0.362 3.758 4.120 -0.000 0.000 0.256 268 V C 2.071 178.083 176.094 -0.137 0.000 1.077 268 V CA 1.846 64.012 62.300 -0.224 0.000 1.067 268 V CB -0.583 31.101 31.823 -0.232 0.000 0.659 268 V HN 0.646 nan 8.190 nan 0.000 0.451 269 L N -0.008 121.179 121.223 -0.060 0.000 2.083 269 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 269 L C 2.514 179.426 176.870 0.069 0.000 1.083 269 L CA 1.543 56.372 54.840 -0.018 0.000 0.752 269 L CB -0.673 41.428 42.059 0.071 0.000 0.899 269 L HN 0.442 nan 8.230 nan 0.000 0.433 270 N N -0.100 118.633 118.700 0.055 0.000 2.106 270 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 270 N C 1.898 177.431 175.510 0.037 0.000 1.029 270 N CA 1.271 54.361 53.050 0.066 0.000 0.848 270 N CB -0.292 38.223 38.487 0.046 0.000 1.007 270 N HN 0.244 nan 8.380 nan 0.000 0.423 271 M N 1.019 120.608 119.600 -0.018 0.000 2.116 271 M HA -0.239 4.241 4.480 -0.000 0.000 0.255 271 M C 2.085 178.381 176.300 -0.007 0.000 1.075 271 M CA 1.977 57.253 55.300 -0.040 0.000 1.087 271 M CB -0.192 32.322 32.600 -0.145 0.000 1.340 271 M HN 0.228 nan 8.290 nan 0.000 0.402 272 A N -0.341 122.467 122.820 -0.020 0.000 1.877 272 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 272 A C 2.285 179.928 177.584 0.098 0.000 1.186 272 A CA 1.907 53.940 52.037 -0.006 0.000 0.620 272 A CB -1.137 17.770 19.000 -0.155 0.000 0.822 272 A HN 0.553 nan 8.150 nan 0.000 0.443 273 A N 0.217 123.142 122.820 0.176 0.000 1.883 273 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 273 A C 1.616 179.254 177.584 0.090 0.000 1.186 273 A CA 1.516 53.665 52.037 0.186 0.000 0.624 273 A CB -0.585 18.515 19.000 0.168 0.000 0.822 273 A HN 0.643 nan 8.150 nan 0.000 0.444 274 E N 0.947 121.185 120.200 0.064 0.000 2.335 274 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 274 E C -0.740 175.883 176.600 0.037 0.000 1.150 274 E CA -0.227 56.197 56.400 0.041 0.000 1.001 274 E CB -0.461 29.258 29.700 0.032 0.000 1.127 274 E HN 0.521 nan 8.360 nan 0.000 0.462 275 N N 3.036 121.763 118.700 0.045 0.000 2.607 275 N HA -0.175 4.565 4.740 -0.000 0.000 0.285 275 N C -0.746 174.784 175.510 0.034 0.000 1.151 275 N CA 0.884 53.956 53.050 0.037 0.000 0.749 275 N CB -0.686 37.819 38.487 0.030 0.000 0.923 275 N HN 0.388 nan 8.380 nan 0.000 0.552 276 D N 0.109 120.532 120.400 0.038 0.000 2.304 276 D HA 0.324 4.964 4.640 -0.000 0.000 0.250 276 D C 1.107 177.434 176.300 0.046 0.000 1.107 276 D CA 0.087 54.117 54.000 0.050 0.000 0.885 276 D CB 1.132 41.974 40.800 0.069 0.000 1.192 276 D HN 0.396 nan 8.370 nan 0.000 0.436 277 A N 4.483 127.327 122.820 0.040 0.000 2.076 277 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 277 A C 1.504 179.088 177.584 -0.000 0.000 1.160 277 A CA 1.244 53.293 52.037 0.019 0.000 0.653 277 A CB -0.135 18.875 19.000 0.017 0.000 0.801 277 A HN 0.649 nan 8.150 nan 0.000 0.455 278 N N -0.891 117.814 118.700 0.007 0.000 2.368 278 N HA 0.179 4.919 4.740 -0.000 0.000 0.178 278 N C 0.269 175.741 175.510 -0.063 0.000 1.076 278 N CA 0.061 53.057 53.050 -0.090 0.000 0.889 278 N CB 0.340 38.670 38.487 -0.262 0.000 1.040 278 N HN 0.407 nan 8.380 nan 0.000 0.463 279 I N 1.764 122.373 120.570 0.065 0.000 2.496 279 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 279 I C -0.010 176.111 176.117 0.007 0.000 1.080 279 I CA -0.342 60.997 61.300 0.065 0.000 1.404 279 I CB 0.922 38.963 38.000 0.069 0.000 1.403 279 I HN -0.035 nan 8.210 nan 0.000 0.539 280 A N 8.338 131.152 122.820 -0.011 0.000 2.332 280 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 280 A C -0.621 176.956 177.584 -0.012 0.000 1.153 280 A CA -0.497 51.532 52.037 -0.012 0.000 0.764 280 A CB 0.625 19.613 19.000 -0.020 0.000 1.174 280 A HN 0.640 nan 8.150 nan 0.000 0.467 281 I N 2.425 122.990 120.570 -0.007 0.000 2.359 281 I HA 0.590 4.760 4.170 -0.000 0.000 0.294 281 I C -0.647 175.473 176.117 0.005 0.000 0.987 281 I CA -0.793 60.502 61.300 -0.008 0.000 1.225 281 I CB 1.715 39.714 38.000 -0.002 0.000 1.366 281 I HN 0.297 nan 8.210 nan 0.000 0.466 282 V N 4.569 124.491 119.914 0.014 0.000 2.891 282 V HA 0.886 5.006 4.120 -0.000 0.000 0.304 282 V C 0.172 176.285 176.094 0.032 0.000 1.171 282 V CA -0.079 62.232 62.300 0.018 0.000 0.943 282 V CB 1.621 33.455 31.823 0.018 0.000 1.037 282 V HN 1.132 nan 8.190 nan 0.000 0.427 283 G N 3.737 112.552 108.800 0.025 0.000 2.352 283 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.324 283 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.324 283 G C -0.271 174.637 174.900 0.014 0.000 1.249 283 G CA -0.119 45.003 45.100 0.036 0.000 1.053 283 G HN 0.642 nan 8.290 nan 0.000 0.492 284 N N 0.658 119.372 118.700 0.024 0.000 2.623 284 N HA 0.306 5.046 4.740 -0.000 0.000 0.263 284 N C 0.377 175.841 175.510 -0.078 0.000 1.218 284 N CA 0.296 53.343 53.050 -0.006 0.000 0.949 284 N CB -0.045 38.455 38.487 0.022 0.000 1.270 284 N HN 0.518 nan 8.380 nan 0.000 0.507 285 V N 0.851 120.681 119.914 -0.141 0.000 2.539 285 V HA 0.490 4.610 4.120 -0.000 0.000 0.292 285 V C 0.374 176.379 176.094 -0.149 0.000 1.045 285 V CA -0.642 61.463 62.300 -0.326 0.000 0.945 285 V CB 1.704 33.266 31.823 -0.436 0.000 0.993 285 V HN 0.151 nan 8.190 nan 0.000 0.464 286 R N 2.548 122.952 120.500 -0.159 0.000 2.725 286 R HA 0.652 4.992 4.340 -0.000 0.000 0.277 286 R C -1.457 174.668 176.300 -0.292 0.000 0.987 286 R CA -0.913 55.104 56.100 -0.139 0.000 0.901 286 R CB 2.055 32.284 30.300 -0.119 0.000 1.207 286 R HN 0.538 nan 8.270 nan 0.000 0.463 287 L N 1.616 122.594 121.223 -0.409 0.000 2.399 287 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 287 L C -0.730 175.908 176.870 -0.386 0.000 1.089 287 L CA -0.222 54.182 54.840 -0.727 0.000 0.802 287 L CB 1.735 43.419 42.059 -0.624 0.000 1.180 287 L HN 0.440 nan 8.230 nan 0.000 0.454 288 V N 0.000 119.702 119.914 -0.353 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.193 62.300 -0.179 0.000 1.235 288 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556