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 3ery_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYYET ATSRRGLGEP RYTSVGYVDD KEFVRFDSDA XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XRITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.699 174.900 -0.336 0.000 0.946 1 G CA 0.000 45.001 45.100 -0.166 0.000 0.502 2 P HA 0.363 nan 4.420 nan 0.000 0.275 2 P C -1.100 176.034 177.300 -0.276 0.000 1.228 2 P CA 0.236 63.207 63.100 -0.215 0.000 0.786 2 P CB 0.954 32.616 31.700 -0.064 0.000 0.927 3 H N -0.003 119.105 119.070 0.064 0.000 2.651 3 H HA 0.588 5.148 4.556 0.006 0.000 0.353 3 H C 0.337 175.725 175.328 0.101 0.000 1.178 3 H CA -0.358 55.735 56.048 0.075 0.000 1.224 3 H CB 2.013 31.818 29.762 0.073 0.000 1.702 3 H HN 0.570 nan 8.280 nan 0.000 0.550 4 S N 0.743 116.598 115.700 0.258 0.000 2.570 4 S HA 0.598 5.077 4.470 0.015 0.000 0.270 4 S C -0.877 173.847 174.600 0.206 0.000 1.149 4 S CA -0.988 57.339 58.200 0.211 0.000 0.837 4 S CB 2.220 65.518 63.200 0.164 0.000 1.124 4 S HN 0.600 nan 8.310 nan 0.000 0.465 5 M N 0.576 120.296 119.600 0.200 0.000 2.433 5 M HA 0.812 5.301 4.480 0.015 0.000 0.290 5 M C -1.516 174.849 176.300 0.107 0.000 1.173 5 M CA -0.321 55.093 55.300 0.191 0.000 0.905 5 M CB 2.190 34.926 32.600 0.227 0.000 1.692 5 M HN 0.623 nan 8.290 nan 0.000 0.462 6 R N 2.318 122.870 120.500 0.088 0.000 2.673 6 R HA 0.531 4.880 4.340 0.015 0.000 0.281 6 R C -2.167 174.040 176.300 -0.156 0.000 0.991 6 R CA -0.521 55.535 56.100 -0.073 0.000 0.896 6 R CB 2.283 32.594 30.300 0.019 0.000 1.201 6 R HN 1.007 nan 8.270 nan 0.000 0.457 7 Y N 1.661 121.601 120.300 -0.599 0.000 2.354 7 Y HA 0.399 4.960 4.550 0.018 0.000 0.330 7 Y C -1.208 174.353 175.900 -0.565 0.000 1.011 7 Y CA -0.720 57.010 58.100 -0.617 0.000 1.099 7 Y CB 1.661 39.467 38.460 -1.091 0.000 1.179 7 Y HN 0.497 nan 8.280 nan 0.000 0.442 8 Y N 3.049 123.349 120.300 -0.000 0.000 2.409 8 Y HA 0.513 5.069 4.550 0.010 0.000 0.339 8 Y C -0.374 175.554 175.900 0.046 0.000 1.033 8 Y CA -0.874 57.245 58.100 0.031 0.000 1.094 8 Y CB 1.873 40.336 38.460 0.005 0.000 1.210 8 Y HN 0.450 nan 8.280 nan 0.000 0.456 9 E N 1.424 121.744 120.200 0.200 0.000 2.256 9 E HA 0.465 4.824 4.350 0.015 0.000 0.268 9 E C -1.205 175.322 176.600 -0.121 0.000 0.877 9 E CA -0.844 55.560 56.400 0.007 0.000 0.757 9 E CB 2.300 32.152 29.700 0.254 0.000 1.183 9 E HN 0.641 nan 8.360 nan 0.000 0.418 10 T N -0.908 113.411 114.554 -0.392 0.000 2.909 10 T HA 0.825 5.184 4.350 0.015 0.000 0.299 10 T C -0.947 173.494 174.700 -0.432 0.000 1.073 10 T CA -0.860 61.059 62.100 -0.302 0.000 0.999 10 T CB 1.817 70.615 68.868 -0.118 0.000 1.098 10 T HN 0.418 nan 8.240 nan 0.000 0.477 11 A N 1.969 124.635 122.820 -0.257 0.000 2.381 11 A HA 0.736 5.065 4.320 0.015 0.000 0.299 11 A C -0.293 177.342 177.584 0.085 0.000 1.049 11 A CA -0.852 51.145 52.037 -0.067 0.000 0.715 11 A CB 1.583 20.590 19.000 0.012 0.000 1.222 11 A HN 0.873 nan 8.150 nan 0.000 0.428 12 T N 2.545 117.144 114.554 0.076 0.000 2.833 12 T HA 0.492 4.851 4.350 0.015 0.000 0.297 12 T C 0.472 175.225 174.700 0.088 0.000 1.015 12 T CA -0.151 61.997 62.100 0.080 0.000 0.963 12 T CB 0.860 69.746 68.868 0.031 0.000 0.955 12 T HN 1.010 nan 8.240 nan 0.000 0.449 13 S N 4.342 120.111 115.700 0.115 0.000 2.576 13 S HA 0.424 4.903 4.470 0.015 0.000 0.272 13 S C 0.260 174.894 174.600 0.057 0.000 1.352 13 S CA -0.799 57.462 58.200 0.101 0.000 1.021 13 S CB 0.790 64.073 63.200 0.138 0.000 0.887 13 S HN 0.458 nan 8.310 nan 0.000 0.542 14 R N 0.626 121.155 120.500 0.049 0.000 2.691 14 R HA 0.430 4.779 4.340 0.015 0.000 0.259 14 R C -0.054 176.260 176.300 0.023 0.000 1.048 14 R CA -0.760 55.356 56.100 0.027 0.000 1.086 14 R CB 0.591 30.908 30.300 0.028 0.000 1.166 14 R HN 0.694 nan 8.270 nan 0.000 0.526 15 R N 0.339 120.844 120.500 0.009 0.000 2.216 15 R HA 0.297 4.646 4.340 0.015 0.000 0.332 15 R C 0.038 176.346 176.300 0.013 0.000 1.056 15 R CA 0.098 56.203 56.100 0.008 0.000 0.901 15 R CB 0.859 31.156 30.300 -0.004 0.000 1.039 15 R HN 0.871 nan 8.270 nan 0.000 0.456 16 G N 3.701 112.513 108.800 0.019 0.000 3.341 16 G HA2 -0.228 3.741 3.960 0.015 0.000 0.374 16 G HA3 -0.228 3.741 3.960 0.015 0.000 0.374 16 G C -0.052 174.858 174.900 0.017 0.000 0.885 16 G CA -0.466 44.643 45.100 0.017 0.000 0.740 16 G HN 0.575 nan 8.290 nan 0.000 0.390 17 L N 0.361 121.595 121.223 0.019 0.000 7.212 17 L HA 0.128 4.477 4.340 0.015 0.000 0.055 17 L C 2.008 178.892 176.870 0.023 0.000 1.466 17 L CA 3.071 57.922 54.840 0.018 0.000 1.613 17 L CB -1.230 40.837 42.059 0.014 0.000 2.769 17 L HN 3.090 nan 8.230 nan 0.000 1.110 18 G N -0.278 108.536 108.800 0.023 0.000 2.797 18 G HA2 -0.054 3.915 3.960 0.015 0.000 0.686 18 G HA3 -0.054 3.915 3.960 0.015 0.000 0.686 18 G C -0.533 174.389 174.900 0.037 0.000 1.452 18 G CA -0.075 45.041 45.100 0.027 0.000 0.986 18 G HN 0.661 nan 8.290 nan 0.000 0.595 19 E N 1.830 122.056 120.200 0.043 0.000 2.301 19 E HA 0.391 4.750 4.350 0.015 0.000 0.275 19 E C -1.996 174.647 176.600 0.071 0.000 1.030 19 E CA -1.573 54.861 56.400 0.057 0.000 0.852 19 E CB 0.941 30.677 29.700 0.060 0.000 1.060 19 E HN 0.311 nan 8.360 nan 0.000 0.401 20 P HA 0.069 nan 4.420 nan 0.000 0.271 20 P C -0.138 177.235 177.300 0.121 0.000 1.216 20 P CA -0.019 63.145 63.100 0.106 0.000 0.771 20 P CB 0.514 32.297 31.700 0.139 0.000 0.864 21 R N 3.205 123.763 120.500 0.096 0.000 2.401 21 R HA 0.186 4.535 4.340 0.015 0.000 0.299 21 R C -1.113 175.262 176.300 0.124 0.000 1.064 21 R CA -0.186 55.972 56.100 0.097 0.000 1.000 21 R CB -0.005 30.322 30.300 0.044 0.000 0.973 21 R HN 0.499 nan 8.270 nan 0.000 0.438 22 Y N 3.518 123.839 120.300 0.034 0.000 2.364 22 Y HA 0.347 4.907 4.550 0.016 0.000 0.340 22 Y C -0.912 175.027 175.900 0.066 0.000 0.975 22 Y CA -0.366 57.735 58.100 0.001 0.000 1.089 22 Y CB 1.754 40.235 38.460 0.035 0.000 1.192 22 Y HN 0.725 nan 8.280 nan 0.000 0.454 23 T N 1.766 115.887 114.554 -0.723 0.000 2.906 23 T HA 0.804 5.163 4.350 0.015 0.000 0.295 23 T C -0.942 173.352 174.700 -0.677 0.000 1.061 23 T CA -0.507 61.297 62.100 -0.493 0.000 1.000 23 T CB 1.393 70.113 68.868 -0.247 0.000 1.103 23 T HN 0.944 nan 8.240 nan 0.000 0.486 24 S N 0.606 116.121 115.700 -0.309 0.000 2.536 24 S HA 0.782 5.261 4.470 0.015 0.000 0.271 24 S C -1.332 173.187 174.600 -0.135 0.000 1.134 24 S CA -0.791 57.326 58.200 -0.138 0.000 0.897 24 S CB 1.647 64.886 63.200 0.065 0.000 1.094 24 S HN 1.552 nan 8.310 nan 0.000 0.473 25 V N 1.350 121.109 119.914 -0.258 0.000 2.851 25 V HA 0.866 4.994 4.120 0.015 0.000 0.307 25 V C -0.058 175.368 176.094 -1.113 0.000 1.129 25 V CA 0.286 62.212 62.300 -0.623 0.000 0.932 25 V CB 1.871 33.361 31.823 -0.556 0.000 1.024 25 V HN 1.503 nan 8.190 nan 0.000 0.426 26 G N 4.296 112.199 108.800 -1.496 0.000 2.448 26 G HA2 0.724 4.693 3.960 0.015 0.000 0.324 26 G HA3 0.724 4.693 3.960 0.015 0.000 0.324 26 G C -2.069 172.273 174.900 -0.931 0.000 1.203 26 G CA -0.460 43.707 45.100 -1.554 0.000 0.954 26 G HN 0.630 nan 8.290 nan 0.000 0.480 27 Y N 0.036 120.364 120.300 0.046 0.000 2.442 27 Y HA 0.505 5.067 4.550 0.020 0.000 0.344 27 Y C -0.238 175.854 175.900 0.320 0.000 0.976 27 Y CA -0.928 57.306 58.100 0.224 0.000 1.040 27 Y CB 2.792 41.317 38.460 0.108 0.000 1.228 27 Y HN 0.353 nan 8.280 nan 0.000 0.451 28 V N 3.941 124.129 119.914 0.456 0.000 2.378 28 V HA 0.312 4.441 4.120 0.015 0.000 0.288 28 V C -0.248 175.968 176.094 0.203 0.000 1.016 28 V CA -0.475 61.975 62.300 0.250 0.000 0.840 28 V CB 1.172 33.053 31.823 0.095 0.000 0.994 28 V HN 0.984 nan 8.190 nan 0.000 0.431 29 D N 2.766 123.278 120.400 0.186 0.000 3.821 29 D HA -0.203 4.446 4.640 0.015 0.000 0.204 29 D C 0.712 177.084 176.300 0.119 0.000 1.303 29 D CA 2.296 56.393 54.000 0.162 0.000 2.340 29 D CB -0.430 40.468 40.800 0.163 0.000 1.233 29 D HN 0.806 nan 8.370 nan 0.000 0.420 30 D N -0.630 119.843 120.400 0.120 0.000 3.603 30 D HA 0.051 4.700 4.640 0.015 0.000 0.284 30 D C -0.883 175.465 176.300 0.081 0.000 1.200 30 D CA -0.084 53.943 54.000 0.044 0.000 0.850 30 D CB 0.271 41.069 40.800 -0.003 0.000 1.770 30 D HN 0.144 nan 8.370 nan 0.000 0.383 31 K N 1.233 121.754 120.400 0.202 0.000 2.345 31 K HA 0.293 4.622 4.320 0.015 0.000 0.255 31 K C -0.181 176.652 176.600 0.388 0.000 0.934 31 K CA -0.494 55.933 56.287 0.234 0.000 0.801 31 K CB 2.584 35.182 32.500 0.164 0.000 1.137 31 K HN -0.093 nan 8.250 nan 0.000 0.424 32 E N 2.839 123.267 120.200 0.380 0.000 2.376 32 E HA -0.005 4.354 4.350 0.015 0.000 0.266 32 E C -0.363 176.327 176.600 0.149 0.000 1.009 32 E CA 0.126 56.637 56.400 0.184 0.000 0.902 32 E CB 0.381 30.117 29.700 0.059 0.000 0.972 32 E HN 0.619 nan 8.360 nan 0.000 0.439 33 F N 3.186 123.098 119.950 -0.063 0.000 2.834 33 F HA 0.412 4.945 4.527 0.011 0.000 0.332 33 F C -0.514 175.269 175.800 -0.029 0.000 1.056 33 F CA -0.449 57.552 58.000 0.001 0.000 1.178 33 F CB 0.669 39.726 39.000 0.094 0.000 1.037 33 F HN 0.206 nan 8.300 nan 0.000 0.580 34 V N 1.977 121.398 119.914 -0.823 0.000 3.147 34 V HA 0.716 4.845 4.120 0.015 0.000 0.299 34 V C -1.633 174.135 176.094 -0.543 0.000 1.302 34 V CA -0.755 61.187 62.300 -0.598 0.000 1.015 34 V CB 2.496 33.922 31.823 -0.663 0.000 1.086 34 V HN 0.574 nan 8.190 nan 0.000 0.437 35 R N 3.806 124.149 120.500 -0.261 0.000 2.690 35 R HA 0.692 5.041 4.340 0.015 0.000 0.269 35 R C -2.482 173.829 176.300 0.019 0.000 1.037 35 R CA -0.672 55.318 56.100 -0.183 0.000 0.877 35 R CB 1.757 31.934 30.300 -0.206 0.000 1.255 35 R HN 0.699 nan 8.270 nan 0.000 0.467 36 F N 1.177 121.062 119.950 -0.109 0.000 2.596 36 F HA 0.468 5.003 4.527 0.013 0.000 0.311 36 F C -1.851 173.913 175.800 -0.060 0.000 1.116 36 F CA -0.566 57.416 58.000 -0.030 0.000 0.957 36 F CB 2.469 41.514 39.000 0.075 0.000 1.250 36 F HN 0.764 nan 8.300 nan 0.000 0.444 37 D N 1.997 122.150 120.400 -0.412 0.000 2.788 37 D HA 0.238 4.887 4.640 0.015 0.000 0.247 37 D C 0.253 176.410 176.300 -0.239 0.000 1.236 37 D CA -0.064 53.829 54.000 -0.178 0.000 0.898 37 D CB 2.038 42.737 40.800 -0.167 0.000 1.401 37 D HN 0.435 nan 8.370 nan 0.000 0.549 38 S N 2.318 118.089 115.700 0.119 0.000 2.507 38 S HA -0.125 4.354 4.470 0.015 0.000 0.235 38 S C 1.093 175.717 174.600 0.041 0.000 0.988 38 S CA 0.656 58.968 58.200 0.187 0.000 0.944 38 S CB 0.047 63.442 63.200 0.326 0.000 0.762 38 S HN 0.421 nan 8.310 nan 0.000 0.526 39 D N 2.613 123.005 120.400 -0.012 0.000 2.103 39 D HA 0.254 4.903 4.640 0.015 0.000 0.199 39 D C 1.429 177.697 176.300 -0.054 0.000 0.978 39 D CA 1.138 55.123 54.000 -0.024 0.000 0.829 39 D CB -0.777 40.005 40.800 -0.031 0.000 0.981 39 D HN 0.579 nan 8.370 nan 0.000 0.464 63 I N 3.759 124.368 120.570 0.065 0.000 3.889 63 I HA 0.164 4.343 4.170 0.015 0.000 0.332 63 I C 0.962 177.106 176.117 0.045 0.000 1.493 63 I CA 0.398 61.731 61.300 0.055 0.000 1.158 63 I CB 0.824 38.869 38.000 0.074 0.000 1.117 63 I HN 0.507 nan 8.210 nan 0.000 0.411 64 T N -3.072 111.517 114.554 0.059 0.000 3.100 64 T HA 0.018 4.377 4.350 0.015 0.000 0.253 64 T C 1.454 176.140 174.700 -0.025 0.000 1.118 64 T CA 0.332 62.464 62.100 0.053 0.000 1.058 64 T CB 0.007 68.966 68.868 0.152 0.000 0.953 64 T HN 0.417 nan 8.240 nan 0.000 0.515 65 Q N 0.735 120.527 119.800 -0.014 0.000 2.124 65 Q HA -0.050 4.299 4.340 0.015 0.000 0.202 65 Q C 2.418 178.375 176.000 -0.071 0.000 0.977 65 Q CA 1.356 57.141 55.803 -0.030 0.000 0.850 65 Q CB -0.474 28.256 28.738 -0.014 0.000 0.901 65 Q HN 0.468 nan 8.270 nan 0.000 0.429 66 V N 1.129 120.992 119.914 -0.084 0.000 2.343 66 V HA -0.296 3.833 4.120 0.015 0.000 0.247 66 V C 2.351 178.327 176.094 -0.197 0.000 1.051 66 V CA 1.800 64.032 62.300 -0.113 0.000 1.036 66 V CB -1.046 30.722 31.823 -0.092 0.000 0.654 66 V HN 0.393 nan 8.190 nan 0.000 0.451 67 A N -0.338 122.297 122.820 -0.309 0.000 1.892 67 A HA -0.249 4.080 4.320 0.015 0.000 0.218 67 A C 2.306 179.638 177.584 -0.421 0.000 1.188 67 A CA 1.911 53.619 52.037 -0.550 0.000 0.631 67 A CB -0.485 17.894 19.000 -1.035 0.000 0.822 67 A HN 0.394 nan 8.150 nan 0.000 0.447 68 K N -0.619 119.644 120.400 -0.229 0.000 2.063 68 K HA -0.123 4.206 4.320 0.015 0.000 0.208 68 K C 2.147 178.674 176.600 -0.123 0.000 1.048 68 K CA 1.341 57.547 56.287 -0.136 0.000 0.928 68 K CB -1.116 31.349 32.500 -0.059 0.000 0.713 68 K HN 0.495 nan 8.250 nan 0.000 0.442 69 G N 1.511 110.244 108.800 -0.110 0.000 2.446 69 G HA2 -0.263 3.706 3.960 0.015 0.000 0.217 69 G HA3 -0.263 3.706 3.960 0.015 0.000 0.217 69 G C 1.484 176.365 174.900 -0.033 0.000 1.168 69 G CA 0.474 45.539 45.100 -0.059 0.000 0.771 69 G HN 0.257 nan 8.290 nan 0.000 0.551 70 Q N 0.484 120.213 119.800 -0.118 0.000 2.084 70 Q HA -0.080 4.269 4.340 0.015 0.000 0.202 70 Q C 2.443 178.460 176.000 0.029 0.000 0.978 70 Q CA 1.381 57.163 55.803 -0.035 0.000 0.844 70 Q CB -0.503 28.146 28.738 -0.148 0.000 0.898 70 Q HN 0.654 nan 8.270 nan 0.000 0.426 71 E N 0.250 120.256 120.200 -0.323 0.000 2.097 71 E HA -0.212 4.147 4.350 0.015 0.000 0.196 71 E C 2.121 178.769 176.600 0.081 0.000 1.000 71 E CA 1.023 57.322 56.400 -0.167 0.000 0.804 71 E CB 0.102 29.682 29.700 -0.200 0.000 0.740 71 E HN 0.281 nan 8.360 nan 0.000 0.454 72 Q N -0.444 119.386 119.800 0.049 0.000 2.046 72 Q HA -0.182 4.167 4.340 0.015 0.000 0.200 72 Q C 1.841 177.893 176.000 0.086 0.000 0.975 72 Q CA 1.186 57.022 55.803 0.055 0.000 0.836 72 Q CB -0.639 28.112 28.738 0.023 0.000 0.896 72 Q HN 0.459 nan 8.270 nan 0.000 0.428 73 W N 0.531 121.808 121.300 -0.037 0.000 2.318 73 W HA -0.239 4.430 4.660 0.017 0.000 0.313 73 W C 1.793 178.245 176.519 -0.111 0.000 1.221 73 W CA 1.544 58.832 57.345 -0.095 0.000 1.266 73 W CB -0.450 28.928 29.460 -0.136 0.000 1.150 73 W HN 0.067 nan 8.180 nan 0.000 0.496 74 F N 0.233 120.411 119.950 0.379 0.000 2.234 74 F HA -0.142 4.393 4.527 0.014 0.000 0.299 74 F C 2.692 178.506 175.800 0.023 0.000 1.087 74 F CA 1.730 59.898 58.000 0.280 0.000 1.340 74 F CB -0.801 38.449 39.000 0.417 0.000 1.031 74 F HN -0.233 nan 8.300 nan 0.000 0.500 75 R N 0.738 121.339 120.500 0.170 0.000 2.073 75 R HA -0.111 4.238 4.340 0.015 0.000 0.234 75 R C 2.162 178.416 176.300 -0.077 0.000 1.134 75 R CA 1.481 57.617 56.100 0.060 0.000 0.952 75 R CB -0.901 29.428 30.300 0.048 0.000 0.850 75 R HN 0.190 nan 8.270 nan 0.000 0.433 76 V N 1.541 121.350 119.914 -0.176 0.000 2.343 76 V HA -0.228 3.901 4.120 0.015 0.000 0.247 76 V C 1.627 177.484 176.094 -0.396 0.000 1.051 76 V CA 2.193 64.329 62.300 -0.274 0.000 1.036 76 V CB -0.640 30.989 31.823 -0.323 0.000 0.654 76 V HN 0.391 nan 8.190 nan 0.000 0.451 77 N N -0.326 118.027 118.700 -0.578 0.000 2.409 77 N HA 0.049 4.798 4.740 0.015 0.000 0.179 77 N C 1.644 176.878 175.510 -0.461 0.000 1.032 77 N CA 0.471 53.122 53.050 -0.666 0.000 0.898 77 N CB -0.118 37.701 38.487 -1.114 0.000 0.971 77 N HN 0.363 nan 8.380 nan 0.000 0.441 78 L N 0.301 121.374 121.223 -0.249 0.000 2.141 78 L HA -0.065 4.284 4.340 0.015 0.000 0.209 78 L C 2.529 179.286 176.870 -0.189 0.000 1.094 78 L CA 0.902 55.669 54.840 -0.122 0.000 0.763 78 L CB -0.153 41.945 42.059 0.065 0.000 0.908 78 L HN 0.193 nan 8.230 nan 0.000 0.437 79 R N -0.518 119.861 120.500 -0.200 0.000 2.066 79 R HA -0.149 4.200 4.340 0.015 0.000 0.232 79 R C 2.191 178.315 176.300 -0.295 0.000 1.131 79 R CA 1.995 57.980 56.100 -0.192 0.000 0.955 79 R CB -0.277 29.924 30.300 -0.165 0.000 0.851 79 R HN 0.229 nan 8.270 nan 0.000 0.432 80 T N 1.923 116.224 114.554 -0.422 0.000 2.652 80 T HA -0.154 4.205 4.350 0.015 0.000 0.267 80 T C 1.832 176.040 174.700 -0.820 0.000 1.039 80 T CA 1.621 63.344 62.100 -0.629 0.000 1.153 80 T CB -0.236 68.185 68.868 -0.744 0.000 0.863 80 T HN 0.193 nan 8.240 nan 0.000 0.428 81 L N 0.251 121.020 121.223 -0.757 0.000 2.127 81 L HA -0.078 4.271 4.340 0.015 0.000 0.211 81 L C 2.477 179.166 176.870 -0.301 0.000 1.089 81 L CA 0.634 55.071 54.840 -0.671 0.000 0.757 81 L CB -0.605 40.826 42.059 -1.046 0.000 0.899 81 L HN 0.202 nan 8.230 nan 0.000 0.434 82 L N 0.298 121.360 121.223 -0.269 0.000 2.042 82 L HA -0.125 4.224 4.340 0.015 0.000 0.210 82 L C 2.398 179.239 176.870 -0.047 0.000 1.076 82 L CA 2.145 56.913 54.840 -0.121 0.000 0.749 82 L CB -0.955 41.039 42.059 -0.108 0.000 0.893 82 L HN 0.153 nan 8.230 nan 0.000 0.432 83 G N -2.074 106.660 108.800 -0.111 0.000 2.408 83 G HA2 -0.271 3.698 3.960 0.015 0.000 0.217 83 G HA3 -0.271 3.698 3.960 0.015 0.000 0.217 83 G C 1.365 176.307 174.900 0.069 0.000 1.150 83 G CA 0.612 45.691 45.100 -0.034 0.000 0.776 83 G HN 0.364 nan 8.290 nan 0.000 0.542 84 Y N -0.058 120.150 120.300 -0.153 0.000 2.181 84 Y HA -0.029 4.530 4.550 0.015 0.000 0.288 84 Y C 2.095 177.803 175.900 -0.320 0.000 1.146 84 Y CA 0.094 58.033 58.100 -0.268 0.000 1.164 84 Y CB -0.772 37.454 38.460 -0.390 0.000 0.982 84 Y HN 0.316 nan 8.280 nan 0.000 0.515 85 Y N -0.077 120.294 120.300 0.118 0.000 2.461 85 Y HA 0.103 4.662 4.550 0.015 0.000 0.277 85 Y C 0.978 176.913 175.900 0.059 0.000 1.182 85 Y CA -0.106 58.053 58.100 0.098 0.000 1.276 85 Y CB -0.445 38.099 38.460 0.140 0.000 1.087 85 Y HN 0.089 nan 8.280 nan 0.000 0.519 86 N N 1.641 120.422 118.700 0.134 0.000 2.714 86 N HA -0.252 4.497 4.740 0.015 0.000 0.252 86 N C -0.923 174.646 175.510 0.097 0.000 1.014 86 N CA 0.576 53.678 53.050 0.086 0.000 0.735 86 N CB -0.967 37.558 38.487 0.064 0.000 0.924 86 N HN 0.502 nan 8.380 nan 0.000 0.540 87 Q N -0.072 119.787 119.800 0.097 0.000 2.222 87 Q HA 0.447 4.796 4.340 0.015 0.000 0.252 87 Q C 0.082 176.131 176.000 0.082 0.000 0.926 87 Q CA -0.693 55.164 55.803 0.091 0.000 0.899 87 Q CB 1.075 29.843 28.738 0.048 0.000 1.250 87 Q HN 0.329 nan 8.270 nan 0.000 0.441 88 S N 1.078 116.839 115.700 0.101 0.000 2.563 88 S HA 0.136 4.615 4.470 0.015 0.000 0.284 88 S C -0.270 174.393 174.600 0.105 0.000 1.331 88 S CA -0.405 57.847 58.200 0.087 0.000 1.047 88 S CB 0.463 63.711 63.200 0.080 0.000 0.859 88 S HN 0.647 nan 8.310 nan 0.000 0.514 89 A N 2.064 124.927 122.820 0.071 0.000 2.621 89 A HA 0.618 4.947 4.320 0.015 0.000 0.329 89 A C 1.124 178.747 177.584 0.065 0.000 1.458 89 A CA 0.013 52.092 52.037 0.070 0.000 1.052 89 A CB -0.738 18.285 19.000 0.038 0.000 1.142 89 A HN 1.120 nan 8.150 nan 0.000 0.523 90 G N 1.285 110.135 108.800 0.084 0.000 3.976 90 G HA2 0.252 4.221 3.960 0.015 0.000 0.178 90 G HA3 0.252 4.221 3.960 0.015 0.000 0.178 90 G C 0.740 175.663 174.900 0.038 0.000 0.859 90 G CA 0.617 45.748 45.100 0.052 0.000 0.895 90 G HN 1.199 nan 8.290 nan 0.000 0.390 91 G N -0.076 108.750 108.800 0.044 0.000 2.479 91 G HA2 0.419 4.388 3.960 0.015 0.000 0.275 91 G HA3 0.419 4.388 3.960 0.015 0.000 0.275 91 G C -0.013 174.807 174.900 -0.134 0.000 1.421 91 G CA 0.949 46.014 45.100 -0.057 0.000 1.059 91 G HN 0.748 nan 8.290 nan 0.000 0.535 92 T N -1.126 113.230 114.554 -0.330 0.000 2.829 92 T HA 0.588 4.947 4.350 0.015 0.000 0.280 92 T C -1.065 173.263 174.700 -0.621 0.000 0.999 92 T CA -0.659 61.266 62.100 -0.293 0.000 0.983 92 T CB 0.699 69.471 68.868 -0.160 0.000 0.968 92 T HN 0.485 nan 8.240 nan 0.000 0.446 93 H N 1.919 120.997 119.070 0.014 0.000 2.961 93 H HA 0.459 5.024 4.556 0.015 0.000 0.371 93 H C -0.737 174.618 175.328 0.044 0.000 1.190 93 H CA -0.577 55.465 56.048 -0.010 0.000 1.138 93 H CB 2.285 32.103 29.762 0.094 0.000 1.816 93 H HN 0.552 nan 8.280 nan 0.000 0.551 94 T N 2.646 117.267 114.554 0.112 0.000 2.824 94 T HA 0.352 4.711 4.350 0.015 0.000 0.282 94 T C -0.565 174.310 174.700 0.291 0.000 0.993 94 T CA -0.639 61.550 62.100 0.148 0.000 0.967 94 T CB 1.372 70.274 68.868 0.057 0.000 0.960 94 T HN 0.191 nan 8.240 nan 0.000 0.441 95 L N 3.362 124.815 121.223 0.383 0.000 2.362 95 L HA 0.650 4.999 4.340 0.015 0.000 0.275 95 L C -0.623 176.581 176.870 0.558 0.000 0.998 95 L CA -0.318 54.850 54.840 0.547 0.000 0.820 95 L CB 1.770 44.206 42.059 0.627 0.000 1.270 95 L HN 0.718 nan 8.230 nan 0.000 0.415 96 Q N 4.587 124.726 119.800 0.565 0.000 2.423 96 Q HA 0.608 4.957 4.340 0.015 0.000 0.278 96 Q C -1.568 174.737 176.000 0.509 0.000 1.097 96 Q CA -0.935 55.152 55.803 0.475 0.000 0.809 96 Q CB 2.238 31.157 28.738 0.301 0.000 1.391 96 Q HN 0.761 nan 8.270 nan 0.000 0.428 97 R N 3.300 124.022 120.500 0.371 0.000 2.621 97 R HA 0.570 4.919 4.340 0.015 0.000 0.284 97 R C -1.783 174.510 176.300 -0.011 0.000 0.998 97 R CA -0.513 55.582 56.100 -0.008 0.000 0.895 97 R CB 2.000 32.277 30.300 -0.039 0.000 1.195 97 R HN 0.812 nan 8.270 nan 0.000 0.450 98 M N 5.041 124.554 119.600 -0.145 0.000 2.326 98 M HA 0.376 4.865 4.480 0.015 0.000 0.292 98 M C -2.008 174.242 176.300 -0.084 0.000 1.081 98 M CA -0.751 54.406 55.300 -0.239 0.000 0.919 98 M CB 1.910 34.279 32.600 -0.385 0.000 1.634 98 M HN 0.763 nan 8.290 nan 0.000 0.451 99 Y N 2.469 122.687 120.300 -0.136 0.000 2.677 99 Y HA 0.990 5.551 4.550 0.019 0.000 0.334 99 Y C -0.482 175.458 175.900 0.068 0.000 1.154 99 Y CA -0.080 58.037 58.100 0.028 0.000 1.070 99 Y CB 1.264 39.758 38.460 0.056 0.000 1.294 99 Y HN 0.915 nan 8.280 nan 0.000 0.475 100 G N -0.653 108.378 108.800 0.385 0.000 2.339 100 G HA2 0.454 4.423 3.960 0.015 0.000 0.275 100 G HA3 0.454 4.423 3.960 0.015 0.000 0.275 100 G C -1.420 173.748 174.900 0.447 0.000 1.323 100 G CA -0.355 44.909 45.100 0.273 0.000 0.927 100 G HN 1.942 nan 8.290 nan 0.000 0.486 101 c N -1.519 117.313 118.600 0.387 0.000 3.312 101 c HA 0.822 5.401 4.570 0.015 0.000 0.332 101 c C -1.918 172.366 174.090 0.323 0.000 1.340 101 c CA -1.202 55.353 56.329 0.378 0.000 1.265 101 c CB 1.590 44.258 42.510 0.264 0.000 1.563 101 c HN 0.853 nan 8.230 nan 0.000 0.471 102 D N 1.496 122.062 120.400 0.277 0.000 2.391 102 D HA 0.614 5.263 4.640 0.015 0.000 0.245 102 D C -0.185 176.206 176.300 0.152 0.000 1.069 102 D CA -0.022 54.109 54.000 0.219 0.000 0.831 102 D CB 2.121 43.054 40.800 0.222 0.000 1.204 102 D HN 1.046 nan 8.370 nan 0.000 0.503 103 V N -0.789 119.215 119.914 0.149 0.000 2.715 103 V HA 0.961 5.090 4.120 0.015 0.000 0.310 103 V C 0.543 176.685 176.094 0.080 0.000 1.054 103 V CA -0.736 61.635 62.300 0.119 0.000 0.928 103 V CB 1.668 33.582 31.823 0.152 0.000 1.007 103 V HN 0.459 nan 8.190 nan 0.000 0.437 104 G N 1.595 110.426 108.800 0.051 0.000 2.557 104 G HA2 0.424 4.393 3.960 0.015 0.000 0.292 104 G HA3 0.424 4.393 3.960 0.015 0.000 0.292 104 G C 0.994 175.899 174.900 0.009 0.000 1.237 104 G CA 0.047 45.157 45.100 0.017 0.000 0.978 104 G HN 1.509 nan 8.290 nan 0.000 0.498 105 S N -0.272 115.416 115.700 -0.021 0.000 2.400 105 S HA -0.189 4.290 4.470 0.015 0.000 0.232 105 S C 1.475 176.088 174.600 0.023 0.000 1.025 105 S CA 1.771 59.959 58.200 -0.018 0.000 0.993 105 S CB -0.227 62.957 63.200 -0.027 0.000 0.808 105 S HN 0.725 nan 8.310 nan 0.000 0.478 106 D N 0.954 121.365 120.400 0.019 0.000 2.324 106 D HA 0.166 4.815 4.640 0.015 0.000 0.235 106 D C 1.268 177.584 176.300 0.026 0.000 1.095 106 D CA 0.554 54.566 54.000 0.020 0.000 0.871 106 D CB -0.790 40.014 40.800 0.008 0.000 0.906 106 D HN 0.610 nan 8.370 nan 0.000 0.522 107 G N 1.368 110.199 108.800 0.052 0.000 2.179 107 G HA2 -0.362 3.607 3.960 0.015 0.000 0.257 107 G HA3 -0.362 3.607 3.960 0.015 0.000 0.257 107 G C 0.207 175.126 174.900 0.032 0.000 1.010 107 G CA 0.290 45.425 45.100 0.060 0.000 0.736 107 G HN 0.625 nan 8.290 nan 0.000 0.513 108 R N -0.474 120.043 120.500 0.028 0.000 2.404 108 R HA 0.613 4.962 4.340 0.015 0.000 0.291 108 R C 0.418 176.737 176.300 0.032 0.000 1.025 108 R CA -1.014 55.096 56.100 0.018 0.000 0.991 108 R CB 0.465 30.770 30.300 0.008 0.000 1.053 108 R HN 0.274 nan 8.270 nan 0.000 0.479 109 L N 5.655 126.894 121.223 0.026 0.000 2.500 109 L HA 0.081 4.430 4.340 0.015 0.000 0.272 109 L C 0.169 177.052 176.870 0.023 0.000 1.149 109 L CA 0.630 55.491 54.840 0.035 0.000 0.897 109 L CB 0.592 42.667 42.059 0.027 0.000 1.178 109 L HN 0.827 nan 8.230 nan 0.000 0.473 110 L N 3.656 124.899 121.223 0.034 0.000 2.408 110 L HA 0.289 4.638 4.340 0.015 0.000 0.215 110 L C 0.510 177.372 176.870 -0.014 0.000 1.081 110 L CA -0.012 54.839 54.840 0.018 0.000 0.840 110 L CB -0.008 42.074 42.059 0.039 0.000 1.002 110 L HN 0.663 nan 8.230 nan 0.000 0.468 111 R N -0.480 120.004 120.500 -0.028 0.000 2.633 111 R HA 0.470 4.819 4.340 0.015 0.000 0.255 111 R C -0.989 175.177 176.300 -0.224 0.000 1.106 111 R CA -0.093 55.901 56.100 -0.175 0.000 0.959 111 R CB 1.255 31.403 30.300 -0.253 0.000 1.259 111 R HN -0.022 nan 8.270 nan 0.000 0.453 112 G N 2.384 111.025 108.800 -0.265 0.000 2.400 112 G HA2 0.590 4.559 3.960 0.015 0.000 0.333 112 G HA3 0.590 4.559 3.960 0.015 0.000 0.333 112 G C -1.557 173.115 174.900 -0.380 0.000 1.143 112 G CA -0.238 44.819 45.100 -0.070 0.000 0.914 112 G HN 0.353 nan 8.290 nan 0.000 0.480 113 Y N -0.216 120.155 120.300 0.118 0.000 2.425 113 Y HA 0.601 5.160 4.550 0.015 0.000 0.344 113 Y C -0.073 175.854 175.900 0.045 0.000 0.969 113 Y CA -0.930 57.189 58.100 0.032 0.000 1.052 113 Y CB 3.072 41.569 38.460 0.062 0.000 1.215 113 Y HN 0.539 nan 8.280 nan 0.000 0.451 114 E N 3.137 123.425 120.200 0.148 0.000 2.499 114 E HA 0.248 4.607 4.350 0.015 0.000 0.327 114 E C -1.771 175.013 176.600 0.307 0.000 0.929 114 E CA -0.518 55.994 56.400 0.187 0.000 0.788 114 E CB 0.689 30.438 29.700 0.081 0.000 1.452 114 E HN 0.629 nan 8.360 nan 0.000 0.387 115 Q N 2.563 122.467 119.800 0.174 0.000 2.418 115 Q HA 0.620 4.969 4.340 0.015 0.000 0.282 115 Q C -1.156 174.872 176.000 0.046 0.000 1.044 115 Q CA -0.959 55.017 55.803 0.288 0.000 0.813 115 Q CB 1.626 30.536 28.738 0.286 0.000 1.428 115 Q HN 0.247 nan 8.270 nan 0.000 0.402 116 F N 0.219 120.420 119.950 0.418 0.000 2.546 116 F HA 0.861 5.398 4.527 0.018 0.000 0.320 116 F C -0.292 175.757 175.800 0.415 0.000 1.076 116 F CA -0.832 57.423 58.000 0.426 0.000 0.928 116 F CB 2.587 41.876 39.000 0.481 0.000 1.189 116 F HN 0.804 nan 8.300 nan 0.000 0.465 117 A N 1.946 125.096 122.820 0.550 0.000 2.414 117 A HA 0.705 5.034 4.320 0.015 0.000 0.306 117 A C -2.394 175.458 177.584 0.447 0.000 1.054 117 A CA -0.607 51.697 52.037 0.444 0.000 0.724 117 A CB 1.217 20.406 19.000 0.316 0.000 1.267 117 A HN 0.668 nan 8.150 nan 0.000 0.418 118 Y N 1.393 121.818 120.300 0.209 0.000 2.350 118 Y HA 0.461 5.019 4.550 0.014 0.000 0.338 118 Y C -0.262 175.668 175.900 0.050 0.000 0.961 118 Y CA -0.976 57.178 58.100 0.089 0.000 1.100 118 Y CB 1.204 39.638 38.460 -0.042 0.000 1.179 118 Y HN 0.904 nan 8.280 nan 0.000 0.454 119 D N 4.267 124.464 120.400 -0.338 0.000 2.751 119 D HA -0.175 4.474 4.640 0.015 0.000 0.233 119 D C 1.177 177.401 176.300 -0.126 0.000 1.149 119 D CA 2.052 55.853 54.000 -0.333 0.000 0.682 119 D CB -1.202 39.247 40.800 -0.585 0.000 1.068 119 D HN 1.256 nan 8.370 nan 0.000 0.429 120 G N -2.132 106.660 108.800 -0.014 0.000 2.184 120 G HA2 -0.348 3.621 3.960 0.015 0.000 0.264 120 G HA3 -0.348 3.621 3.960 0.015 0.000 0.264 120 G C 0.491 175.425 174.900 0.056 0.000 0.975 120 G CA 0.374 45.490 45.100 0.026 0.000 0.642 120 G HN 0.650 nan 8.290 nan 0.000 0.536 121 C N 0.822 120.168 119.300 0.075 0.000 2.456 121 C HA 0.627 5.096 4.460 0.015 0.000 0.325 121 C C 0.208 175.326 174.990 0.214 0.000 1.217 121 C CA -1.230 57.859 59.018 0.118 0.000 1.687 121 C CB 1.414 29.207 27.740 0.089 0.000 2.270 121 C HN 0.447 nan 8.230 nan 0.000 0.499 122 D N 0.330 120.856 120.400 0.211 0.000 2.472 122 D HA 0.084 4.733 4.640 0.015 0.000 0.237 122 D C -0.026 176.481 176.300 0.345 0.000 1.141 122 D CA 0.480 54.636 54.000 0.261 0.000 0.875 122 D CB 0.514 41.432 40.800 0.198 0.000 1.192 122 D HN 0.725 nan 8.370 nan 0.000 0.450 123 Y N 2.070 122.527 120.300 0.261 0.000 2.808 123 Y HA 0.394 4.952 4.550 0.014 0.000 0.244 123 Y C 0.060 176.081 175.900 0.201 0.000 1.033 123 Y CA -0.197 58.054 58.100 0.253 0.000 1.415 123 Y CB 0.742 39.379 38.460 0.296 0.000 1.420 123 Y HN 0.403 nan 8.280 nan 0.000 0.484 124 I N 0.916 121.645 120.570 0.264 0.000 2.827 124 I HA 0.692 4.871 4.170 0.015 0.000 0.298 124 I C -1.867 174.539 176.117 0.482 0.000 1.235 124 I CA -0.950 60.459 61.300 0.182 0.000 1.021 124 I CB 2.135 40.081 38.000 -0.091 0.000 1.259 124 I HN 0.209 nan 8.210 nan 0.000 0.427 125 A N 6.117 129.234 122.820 0.496 0.000 2.520 125 A HA 0.638 4.967 4.320 0.015 0.000 0.298 125 A C -1.811 176.054 177.584 0.467 0.000 1.051 125 A CA -0.539 51.804 52.037 0.510 0.000 0.690 125 A CB 1.643 20.834 19.000 0.319 0.000 1.281 125 A HN 0.666 nan 8.150 nan 0.000 0.402 126 L N 1.945 123.321 121.223 0.255 0.000 2.410 126 L HA 0.266 4.615 4.340 0.015 0.000 0.273 126 L C 0.380 177.121 176.870 -0.215 0.000 1.152 126 L CA 0.401 55.046 54.840 -0.325 0.000 0.855 126 L CB -0.101 41.546 42.059 -0.687 0.000 1.129 126 L HN 0.798 nan 8.230 nan 0.000 0.463 127 N N 3.069 121.622 118.700 -0.246 0.000 2.317 127 N HA 0.053 4.802 4.740 0.015 0.000 0.245 127 N C 0.515 175.910 175.510 -0.191 0.000 1.294 127 N CA -0.389 52.572 53.050 -0.149 0.000 0.924 127 N CB 0.434 38.855 38.487 -0.111 0.000 1.186 127 N HN 0.655 nan 8.380 nan 0.000 0.495 128 E N 0.333 120.451 120.200 -0.136 0.000 2.204 128 E HA -0.204 4.155 4.350 0.015 0.000 0.195 128 E C 0.643 177.166 176.600 -0.129 0.000 0.990 128 E CA 1.019 57.334 56.400 -0.141 0.000 0.821 128 E CB -0.141 29.503 29.700 -0.092 0.000 0.750 128 E HN 0.603 nan 8.360 nan 0.000 0.477 129 D N 0.442 120.771 120.400 -0.119 0.000 2.371 129 D HA -0.146 4.503 4.640 0.015 0.000 0.221 129 D C 0.792 177.018 176.300 -0.123 0.000 0.986 129 D CA 0.195 54.135 54.000 -0.100 0.000 0.899 129 D CB -0.045 40.706 40.800 -0.082 0.000 0.902 129 D HN -0.021 nan 8.370 nan 0.000 0.530 130 L N -0.845 120.262 121.223 -0.193 0.000 3.976 130 L HA -0.269 4.080 4.340 0.015 0.000 0.418 130 L C 0.788 177.529 176.870 -0.215 0.000 1.177 130 L CA 0.764 55.466 54.840 -0.230 0.000 0.968 130 L CB -2.427 39.593 42.059 -0.064 0.000 1.933 130 L HN 0.357 nan 8.230 nan 0.000 0.976 131 R N -1.660 118.698 120.500 -0.237 0.000 2.576 131 R HA 0.184 4.533 4.340 0.015 0.000 0.237 131 R C 0.774 176.948 176.300 -0.209 0.000 0.917 131 R CA 0.892 56.891 56.100 -0.170 0.000 1.002 131 R CB 0.915 31.168 30.300 -0.078 0.000 1.428 131 R HN 0.514 nan 8.270 nan 0.000 0.603 132 T N -2.198 112.192 114.554 -0.273 0.000 2.907 132 T HA 0.555 4.914 4.350 0.015 0.000 0.292 132 T C -1.121 173.404 174.700 -0.290 0.000 1.043 132 T CA -0.750 61.239 62.100 -0.185 0.000 1.003 132 T CB 1.644 70.489 68.868 -0.039 0.000 1.084 132 T HN 0.078 nan 8.240 nan 0.000 0.483 133 W N 0.634 121.980 121.300 0.077 0.000 2.573 133 W HA 0.551 5.220 4.660 0.015 0.000 0.326 133 W C -0.031 176.518 176.519 0.051 0.000 1.049 133 W CA -0.733 56.669 57.345 0.095 0.000 1.220 133 W CB 1.681 31.237 29.460 0.160 0.000 1.373 133 W HN 0.564 nan 8.180 nan 0.000 0.507 134 T N 2.980 117.701 114.554 0.278 0.000 2.728 134 T HA 0.517 4.876 4.350 0.015 0.000 0.296 134 T C -0.027 174.749 174.700 0.127 0.000 0.940 134 T CA -0.332 61.864 62.100 0.160 0.000 1.013 134 T CB 0.389 69.332 68.868 0.125 0.000 0.912 134 T HN 0.475 nan 8.240 nan 0.000 0.484 135 A N 2.793 125.640 122.820 0.044 0.000 2.252 135 A HA 0.671 5.000 4.320 0.015 0.000 0.309 135 A C 1.460 179.018 177.584 -0.044 0.000 1.285 135 A CA -0.525 51.470 52.037 -0.070 0.000 0.900 135 A CB 0.225 19.149 19.000 -0.127 0.000 1.157 135 A HN 0.966 nan 8.150 nan 0.000 0.536 136 A N 2.572 125.369 122.820 -0.039 0.000 1.972 136 A HA 0.149 4.478 4.320 0.015 0.000 0.219 136 A C 0.835 178.440 177.584 0.035 0.000 1.169 136 A CA 1.943 54.000 52.037 0.035 0.000 0.635 136 A CB -0.397 18.664 19.000 0.102 0.000 0.810 136 A HN 0.922 nan 8.150 nan 0.000 0.446 137 D N -4.742 115.653 120.400 -0.008 0.000 2.825 137 D HA 0.310 4.959 4.640 0.015 0.000 0.327 137 D C 0.531 176.792 176.300 -0.065 0.000 1.277 137 D CA -0.667 53.342 54.000 0.015 0.000 0.950 137 D CB -0.271 40.603 40.800 0.124 0.000 1.438 137 D HN -0.162 nan 8.370 nan 0.000 0.526 138 M N 0.058 119.622 119.600 -0.059 0.000 2.159 138 M HA 0.046 4.535 4.480 0.015 0.000 0.263 138 M C 2.027 178.200 176.300 -0.212 0.000 1.063 138 M CA 1.836 57.064 55.300 -0.120 0.000 1.110 138 M CB -1.550 30.993 32.600 -0.096 0.000 1.374 138 M HN 0.678 nan 8.290 nan 0.000 0.411 139 A N 0.430 123.107 122.820 -0.238 0.000 1.877 139 A HA -0.011 4.318 4.320 0.015 0.000 0.216 139 A C 2.404 179.787 177.584 -0.335 0.000 1.186 139 A CA 2.160 53.975 52.037 -0.370 0.000 0.620 139 A CB -1.000 17.649 19.000 -0.584 0.000 0.822 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 A N -0.658 121.932 122.820 -0.383 0.000 2.131 140 A HA -0.190 4.139 4.320 0.015 0.000 0.220 140 A C 2.013 179.287 177.584 -0.518 0.000 1.158 140 A CA 1.501 53.056 52.037 -0.803 0.000 0.665 140 A CB -0.536 17.852 19.000 -1.020 0.000 0.795 140 A HN 0.708 nan 8.150 nan 0.000 0.460 141 Q N -0.605 118.984 119.800 -0.351 0.000 2.224 141 Q HA -0.056 4.293 4.340 0.015 0.000 0.203 141 Q C 1.861 177.684 176.000 -0.294 0.000 0.970 141 Q CA 1.141 56.784 55.803 -0.267 0.000 0.865 141 Q CB -0.280 28.346 28.738 -0.188 0.000 0.922 141 Q HN 0.766 nan 8.270 nan 0.000 0.445 142 I N 0.437 120.783 120.570 -0.373 0.000 2.179 142 I HA -0.259 3.920 4.170 0.015 0.000 0.242 142 I C 2.212 178.115 176.117 -0.357 0.000 1.088 142 I CA 1.241 62.305 61.300 -0.394 0.000 1.357 142 I CB -0.416 37.182 38.000 -0.670 0.000 1.051 142 I HN 0.155 nan 8.210 nan 0.000 0.409 143 T N 0.281 114.585 114.554 -0.417 0.000 2.708 143 T HA -0.228 4.131 4.350 0.015 0.000 0.266 143 T C 2.013 176.250 174.700 -0.771 0.000 1.037 143 T CA 1.490 63.211 62.100 -0.632 0.000 1.146 143 T CB -0.303 68.122 68.868 -0.738 0.000 0.865 143 T HN 0.288 nan 8.240 nan 0.000 0.435 144 R N 0.875 121.030 120.500 -0.574 0.000 2.083 144 R HA -0.088 4.261 4.340 0.015 0.000 0.237 144 R C 2.615 178.826 176.300 -0.149 0.000 1.137 144 R CA 1.560 57.446 56.100 -0.357 0.000 0.951 144 R CB -0.196 30.005 30.300 -0.165 0.000 0.851 144 R HN 0.251 nan 8.270 nan 0.000 0.434 145 R N 0.829 121.245 120.500 -0.140 0.000 2.083 145 R HA -0.199 4.150 4.340 0.015 0.000 0.237 145 R C 2.280 178.568 176.300 -0.020 0.000 1.137 145 R CA 2.155 58.220 56.100 -0.058 0.000 0.951 145 R CB -0.238 30.012 30.300 -0.083 0.000 0.851 145 R HN 0.177 nan 8.270 nan 0.000 0.434 146 K N -0.536 119.825 120.400 -0.065 0.000 2.097 146 K HA -0.173 4.156 4.320 0.015 0.000 0.206 146 K C 1.718 178.428 176.600 0.183 0.000 1.049 146 K CA 1.570 57.870 56.287 0.022 0.000 0.933 146 K CB -0.140 32.349 32.500 -0.018 0.000 0.717 146 K HN 0.241 nan 8.250 nan 0.000 0.442 147 W N 1.678 122.895 121.300 -0.137 0.000 2.436 147 W HA 0.003 4.671 4.660 0.014 0.000 0.284 147 W C 1.754 178.277 176.519 0.008 0.000 1.225 147 W CA 0.554 57.811 57.345 -0.147 0.000 1.271 147 W CB -0.459 28.727 29.460 -0.457 0.000 1.114 147 W HN 0.238 nan 8.180 nan 0.000 0.559 148 E N -0.252 120.100 120.200 0.253 0.000 2.106 148 E HA -0.197 4.162 4.350 0.015 0.000 0.192 148 E C 1.999 178.697 176.600 0.163 0.000 0.984 148 E CA 1.138 57.679 56.400 0.235 0.000 0.806 148 E CB -0.208 29.603 29.700 0.184 0.000 0.750 148 E HN 0.386 nan 8.360 nan 0.000 0.458 149 Q N -0.144 119.730 119.800 0.124 0.000 2.172 149 Q HA -0.022 4.327 4.340 0.015 0.000 0.200 149 Q C 2.014 178.068 176.000 0.090 0.000 0.964 149 Q CA 1.066 56.922 55.803 0.089 0.000 0.855 149 Q CB 0.076 28.851 28.738 0.061 0.000 0.918 149 Q HN 0.181 nan 8.270 nan 0.000 0.444 150 A N 0.195 123.078 122.820 0.105 0.000 2.123 150 A HA 0.239 4.568 4.320 0.015 0.000 0.214 150 A C 1.432 179.068 177.584 0.086 0.000 1.152 150 A CA 0.823 52.906 52.037 0.077 0.000 0.728 150 A CB -0.245 18.791 19.000 0.060 0.000 0.814 150 A HN 0.430 nan 8.150 nan 0.000 0.464 151 G N -1.513 107.366 108.800 0.133 0.000 2.212 151 G HA2 -0.001 3.968 3.960 0.015 0.000 0.255 151 G HA3 -0.001 3.968 3.960 0.015 0.000 0.255 151 G C 0.947 175.964 174.900 0.195 0.000 1.062 151 G CA 0.800 45.998 45.100 0.164 0.000 0.815 151 G HN 1.300 nan 8.290 nan 0.000 0.497 152 A N -0.233 122.695 122.820 0.179 0.000 1.902 152 A HA 0.334 4.663 4.320 0.015 0.000 0.217 152 A C 2.817 180.657 177.584 0.427 0.000 1.181 152 A CA 2.521 54.637 52.037 0.132 0.000 0.623 152 A CB -0.690 18.127 19.000 -0.304 0.000 0.818 152 A HN 1.898 nan 8.150 nan 0.000 0.443 153 A N -0.481 122.677 122.820 0.563 0.000 1.930 153 A HA -0.161 4.167 4.320 0.015 0.000 0.217 153 A C 2.018 179.746 177.584 0.240 0.000 1.175 153 A CA 1.719 53.945 52.037 0.315 0.000 0.627 153 A CB -0.499 18.543 19.000 0.071 0.000 0.815 153 A HN 0.673 nan 8.150 nan 0.000 0.443 154 E N -1.549 118.789 120.200 0.229 0.000 2.110 154 E HA -0.242 4.117 4.350 0.015 0.000 0.193 154 E C 1.783 178.499 176.600 0.194 0.000 0.988 154 E CA 1.402 57.901 56.400 0.166 0.000 0.804 154 E CB -0.297 29.491 29.700 0.147 0.000 0.745 154 E HN 0.740 nan 8.360 nan 0.000 0.458 155 Y N -0.163 120.230 120.300 0.155 0.000 2.181 155 Y HA -0.297 4.261 4.550 0.015 0.000 0.288 155 Y C 2.070 178.078 175.900 0.181 0.000 1.146 155 Y CA 2.043 60.262 58.100 0.199 0.000 1.164 155 Y CB -0.483 38.058 38.460 0.135 0.000 0.982 155 Y HN 0.181 nan 8.280 nan 0.000 0.515 156 Y N 1.134 121.547 120.300 0.189 0.000 2.128 156 Y HA -0.284 4.274 4.550 0.013 0.000 0.284 156 Y C 2.475 178.343 175.900 -0.053 0.000 1.154 156 Y CA 2.219 60.357 58.100 0.064 0.000 1.149 156 Y CB -0.367 38.134 38.460 0.067 0.000 0.976 156 Y HN 0.031 nan 8.280 nan 0.000 0.505 157 R N -0.322 120.197 120.500 0.033 0.000 2.075 157 R HA -0.113 4.236 4.340 0.015 0.000 0.232 157 R C 2.500 178.661 176.300 -0.231 0.000 1.126 157 R CA 1.102 57.154 56.100 -0.080 0.000 0.963 157 R CB -0.662 29.635 30.300 -0.005 0.000 0.858 157 R HN 0.436 nan 8.270 nan 0.000 0.435 158 A N 0.112 122.758 122.820 -0.289 0.000 1.898 158 A HA -0.128 4.201 4.320 0.015 0.000 0.216 158 A C 1.403 178.489 177.584 -0.830 0.000 1.181 158 A CA 1.166 52.863 52.037 -0.567 0.000 0.620 158 A CB -0.227 18.368 19.000 -0.674 0.000 0.819 158 A HN 0.324 nan 8.150 nan 0.000 0.442 159 Y N -1.234 118.792 120.300 -0.458 0.000 2.697 159 Y HA 0.374 4.933 4.550 0.014 0.000 0.268 159 Y C 1.155 176.795 175.900 -0.434 0.000 1.092 159 Y CA -0.558 57.262 58.100 -0.467 0.000 1.304 159 Y CB -0.335 37.711 38.460 -0.690 0.000 1.446 159 Y HN 0.026 nan 8.280 nan 0.000 0.491 160 L N 0.468 121.455 121.223 -0.393 0.000 2.416 160 L HA 0.015 4.364 4.340 0.015 0.000 0.212 160 L C 1.627 178.101 176.870 -0.660 0.000 1.200 160 L CA 0.589 55.119 54.840 -0.516 0.000 0.841 160 L CB 0.155 41.819 42.059 -0.658 0.000 1.299 160 L HN 0.417 nan 8.230 nan 0.000 0.538 161 E N -0.387 119.400 120.200 -0.688 0.000 4.234 161 E HA -0.306 4.053 4.350 0.015 0.000 0.187 161 E C 1.398 177.903 176.600 -0.159 0.000 1.237 161 E CA 1.242 57.406 56.400 -0.393 0.000 2.362 161 E CB -1.633 27.810 29.700 -0.427 0.000 1.813 161 E HN 0.987 nan 8.360 nan 0.000 0.402 162 G N 0.448 109.139 108.800 -0.182 0.000 2.421 162 G HA2 -0.254 3.715 3.960 0.015 0.000 0.216 162 G HA3 -0.254 3.715 3.960 0.015 0.000 0.216 162 G C 1.236 176.118 174.900 -0.031 0.000 1.171 162 G CA 1.157 46.199 45.100 -0.096 0.000 0.775 162 G HN 0.510 nan 8.290 nan 0.000 0.543 163 E N -0.705 119.470 120.200 -0.042 0.000 2.153 163 E HA -0.134 4.225 4.350 0.015 0.000 0.194 163 E C 2.441 179.121 176.600 0.135 0.000 0.988 163 E CA 0.776 57.201 56.400 0.042 0.000 0.811 163 E CB -0.224 29.479 29.700 0.004 0.000 0.746 163 E HN 0.432 nan 8.360 nan 0.000 0.466 164 c N 0.148 118.810 118.600 0.103 0.000 2.446 164 c HA -0.085 4.494 4.570 0.015 0.000 0.277 164 c C 2.650 176.885 174.090 0.242 0.000 1.275 164 c CA 0.553 57.002 56.329 0.201 0.000 1.727 164 c CB -0.697 41.930 42.510 0.194 0.000 2.010 164 c HN 0.189 nan 8.230 nan 0.000 0.486 165 V N 0.875 120.883 119.914 0.157 0.000 2.270 165 V HA -0.213 3.916 4.120 0.015 0.000 0.245 165 V C 2.497 178.690 176.094 0.165 0.000 1.043 165 V CA 2.430 64.816 62.300 0.143 0.000 1.014 165 V CB -0.999 30.865 31.823 0.068 0.000 0.645 165 V HN 0.671 nan 8.190 nan 0.000 0.447 166 E N -1.074 119.211 120.200 0.141 0.000 2.118 166 E HA -0.307 4.052 4.350 0.015 0.000 0.195 166 E C 2.044 178.760 176.600 0.193 0.000 0.992 166 E CA 1.949 58.437 56.400 0.146 0.000 0.804 166 E CB -0.234 29.528 29.700 0.104 0.000 0.741 166 E HN 0.704 nan 8.360 nan 0.000 0.458 167 W N 0.451 121.790 121.300 0.064 0.000 2.407 167 W HA -0.127 4.538 4.660 0.008 0.000 0.305 167 W C 2.008 178.530 176.519 0.006 0.000 1.196 167 W CA 0.948 58.318 57.345 0.041 0.000 1.311 167 W CB -0.321 29.177 29.460 0.063 0.000 1.135 167 W HN 0.192 nan 8.180 nan 0.000 0.514 168 L N 0.532 121.974 121.223 0.366 0.000 2.265 168 L HA -0.179 4.170 4.340 0.015 0.000 0.215 168 L C 2.370 179.228 176.870 -0.021 0.000 1.117 168 L CA 2.484 57.438 54.840 0.191 0.000 0.782 168 L CB -1.314 40.904 42.059 0.266 0.000 0.914 168 L HN 0.186 nan 8.230 nan 0.000 0.441 169 H N 0.318 119.348 119.070 -0.067 0.000 2.326 169 H HA -0.045 4.520 4.556 0.014 0.000 0.301 169 H C 1.376 176.594 175.328 -0.185 0.000 1.081 169 H CA 1.492 57.483 56.048 -0.095 0.000 1.334 169 H CB 0.007 29.741 29.762 -0.046 0.000 1.385 169 H HN 0.470 nan 8.280 nan 0.000 0.504 170 R N 0.000 120.250 120.500 -0.416 0.000 2.786 170 R HA 0.000 4.349 4.340 0.015 0.000 0.208 170 R CA 0.000 55.794 56.100 -0.510 0.000 0.921 170 R CB 0.000 30.070 30.300 -0.383 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535