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 3gpa_1_E DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.933 174.900 0.054 0.000 0.946 0 G CA 0.000 45.123 45.100 0.039 0.000 0.502 1 L N 1.750 123.004 121.223 0.051 0.000 2.416 1 L HA 0.611 4.949 4.340 -0.002 0.000 0.272 1 L C 0.143 177.055 176.870 0.070 0.000 1.161 1 L CA 0.657 55.536 54.840 0.066 0.000 0.845 1 L CB 0.870 42.960 42.059 0.052 0.000 1.119 1 L HN 0.302 nan 8.230 nan 0.000 0.464 2 Q N 4.479 124.334 119.800 0.091 0.000 2.501 2 Q HA 0.598 4.936 4.340 -0.002 0.000 0.288 2 Q C -1.285 174.765 176.000 0.083 0.000 1.051 2 Q CA -1.063 54.785 55.803 0.076 0.000 0.788 2 Q CB 2.440 31.218 28.738 0.066 0.000 1.469 2 Q HN 0.512 nan 8.270 nan 0.000 0.416 3 R N 0.321 120.859 120.500 0.063 0.000 2.711 3 R HA 0.704 5.043 4.340 -0.002 0.000 0.284 3 R C -0.782 175.553 176.300 0.058 0.000 0.968 3 R CA -0.686 55.452 56.100 0.063 0.000 0.924 3 R CB 2.238 32.564 30.300 0.043 0.000 1.162 3 R HN 0.538 nan 8.270 nan 0.000 0.465 4 T N 1.292 115.886 114.554 0.067 0.000 2.896 4 T HA 0.473 4.821 4.350 -0.002 0.000 0.297 4 T C -1.560 173.213 174.700 0.122 0.000 1.108 4 T CA -0.695 61.449 62.100 0.073 0.000 1.004 4 T CB 1.625 70.500 68.868 0.011 0.000 1.159 4 T HN 0.411 nan 8.240 nan 0.000 0.499 5 L N 4.071 125.392 121.223 0.164 0.000 2.282 5 L HA 0.829 5.168 4.340 -0.002 0.000 0.288 5 L C -1.163 175.847 176.870 0.234 0.000 1.033 5 L CA -0.360 54.612 54.840 0.220 0.000 0.807 5 L CB 1.217 43.464 42.059 0.312 0.000 1.209 5 L HN 0.445 nan 8.230 nan 0.000 0.423 6 V N 6.284 126.316 119.914 0.197 0.000 2.555 6 V HA 0.476 4.595 4.120 -0.002 0.000 0.302 6 V C -0.218 175.913 176.094 0.061 0.000 1.038 6 V CA -0.560 61.853 62.300 0.187 0.000 0.887 6 V CB 1.875 33.868 31.823 0.284 0.000 0.991 6 V HN 0.603 nan 8.190 nan 0.000 0.434 7 L N 5.555 126.798 121.223 0.034 0.000 2.329 7 L HA 0.614 4.952 4.340 -0.002 0.000 0.279 7 L C -0.596 176.271 176.870 -0.005 0.000 1.014 7 L CA -0.544 54.208 54.840 -0.147 0.000 0.814 7 L CB 2.009 43.835 42.059 -0.388 0.000 1.257 7 L HN 0.456 nan 8.230 nan 0.000 0.424 8 I N 3.303 123.881 120.570 0.014 0.000 2.304 8 I HA 0.237 4.406 4.170 -0.002 0.000 0.291 8 I C 0.199 176.385 176.117 0.114 0.000 1.018 8 I CA -0.467 60.876 61.300 0.071 0.000 1.260 8 I CB 0.937 38.979 38.000 0.071 0.000 1.390 8 I HN 0.569 nan 8.210 nan 0.000 0.475 9 K N 7.138 127.600 120.400 0.103 0.000 2.102 9 K HA 0.269 4.588 4.320 -0.002 0.000 0.244 9 K C -1.688 175.006 176.600 0.157 0.000 1.021 9 K CA -1.381 54.949 56.287 0.072 0.000 0.913 9 K CB 0.439 33.029 32.500 0.150 0.000 1.062 9 K HN 0.202 nan 8.250 nan 0.000 0.485 10 P HA -0.180 nan 4.420 nan 0.000 0.220 10 P C 0.388 177.847 177.300 0.266 0.000 1.148 10 P CA 1.206 64.358 63.100 0.087 0.000 0.803 10 P CB 0.063 31.627 31.700 -0.227 0.000 0.782 11 D N -0.107 120.500 120.400 0.346 0.000 2.218 11 D HA -0.134 4.504 4.640 -0.002 0.000 0.204 11 D C 1.718 178.127 176.300 0.181 0.000 0.976 11 D CA 1.349 55.529 54.000 0.299 0.000 0.853 11 D CB -1.007 39.970 40.800 0.296 0.000 0.939 11 D HN 0.110 nan 8.370 nan 0.000 0.481 12 A N 0.146 123.051 122.820 0.141 0.000 1.930 12 A HA -0.038 4.280 4.320 -0.002 0.000 0.217 12 A C 2.046 179.582 177.584 -0.080 0.000 1.175 12 A CA 0.838 52.865 52.037 -0.017 0.000 0.627 12 A CB -1.010 17.915 19.000 -0.126 0.000 0.815 12 A HN 0.196 nan 8.150 nan 0.000 0.443 13 F N -0.151 119.842 119.950 0.071 0.000 2.113 13 F HA -0.094 4.435 4.527 0.002 0.000 0.297 13 F C 2.353 178.193 175.800 0.066 0.000 1.103 13 F CA 1.580 59.624 58.000 0.075 0.000 1.248 13 F CB -0.446 38.606 39.000 0.086 0.000 0.999 13 F HN 0.321 nan 8.300 nan 0.000 0.475 14 E N 0.884 121.230 120.200 0.244 0.000 2.097 14 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 14 E C 1.700 178.361 176.600 0.103 0.000 1.000 14 E CA 1.569 58.063 56.400 0.157 0.000 0.804 14 E CB -0.109 29.680 29.700 0.148 0.000 0.740 14 E HN 0.286 nan 8.360 nan 0.000 0.454 15 R N -0.515 120.033 120.500 0.080 0.000 2.393 15 R HA 0.258 4.597 4.340 -0.002 0.000 0.244 15 R C -0.204 176.109 176.300 0.021 0.000 0.920 15 R CA 0.606 56.733 56.100 0.045 0.000 1.076 15 R CB 0.397 30.719 30.300 0.036 0.000 1.119 15 R HN -0.028 nan 8.270 nan 0.000 0.524 16 S N 0.776 116.487 115.700 0.018 0.000 3.631 16 S HA -0.136 4.333 4.470 -0.002 0.000 0.366 16 S C 0.387 174.962 174.600 -0.042 0.000 0.993 16 S CA 0.462 58.656 58.200 -0.011 0.000 1.167 16 S CB -1.326 61.879 63.200 0.009 0.000 0.909 16 S HN 0.416 nan 8.310 nan 0.000 0.478 17 L N -0.626 120.552 121.223 -0.075 0.000 2.857 17 L HA 0.182 4.521 4.340 -0.002 0.000 0.249 17 L C 1.852 178.652 176.870 -0.116 0.000 1.172 17 L CA -0.087 54.710 54.840 -0.071 0.000 0.980 17 L CB 0.280 42.313 42.059 -0.043 0.000 1.299 17 L HN 0.335 nan 8.230 nan 0.000 0.535 18 V N 0.741 120.533 119.914 -0.202 0.000 2.233 18 V HA -0.334 3.784 4.120 -0.002 0.000 0.247 18 V C 2.720 178.742 176.094 -0.120 0.000 1.050 18 V CA 2.333 64.475 62.300 -0.263 0.000 1.010 18 V CB -0.628 30.928 31.823 -0.444 0.000 0.637 18 V HN 0.563 nan 8.190 nan 0.000 0.444 19 A N -0.170 122.602 122.820 -0.081 0.000 1.930 19 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 19 A C 2.173 179.744 177.584 -0.020 0.000 1.175 19 A CA 1.964 53.981 52.037 -0.033 0.000 0.627 19 A CB -0.524 18.462 19.000 -0.023 0.000 0.815 19 A HN 0.631 nan 8.150 nan 0.000 0.443 20 E N 0.516 120.699 120.200 -0.030 0.000 2.058 20 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 20 E C 1.642 178.233 176.600 -0.015 0.000 0.997 20 E CA 1.811 58.199 56.400 -0.019 0.000 0.801 20 E CB -0.427 29.259 29.700 -0.022 0.000 0.746 20 E HN 0.646 nan 8.360 nan 0.000 0.450 21 I N -0.115 120.442 120.570 -0.022 0.000 2.163 21 I HA -0.274 3.894 4.170 -0.002 0.000 0.240 21 I C 2.608 178.729 176.117 0.007 0.000 1.081 21 I CA 1.383 62.675 61.300 -0.012 0.000 1.353 21 I CB -0.311 37.679 38.000 -0.017 0.000 1.054 21 I HN 0.199 nan 8.210 nan 0.000 0.407 22 M N 0.347 119.964 119.600 0.029 0.000 2.159 22 M HA -0.125 4.353 4.480 -0.002 0.000 0.263 22 M C 2.340 178.675 176.300 0.059 0.000 1.063 22 M CA 1.946 57.297 55.300 0.086 0.000 1.110 22 M CB -0.808 31.857 32.600 0.108 0.000 1.374 22 M HN 0.397 nan 8.290 nan 0.000 0.411 23 G N 0.089 108.907 108.800 0.030 0.000 2.422 23 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.218 23 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.218 23 G C 1.627 176.533 174.900 0.011 0.000 1.140 23 G CA 0.494 45.607 45.100 0.023 0.000 0.775 23 G HN 0.382 nan 8.290 nan 0.000 0.545 24 R N -0.249 120.251 120.500 -0.000 0.000 2.096 24 R HA 0.078 4.416 4.340 -0.002 0.000 0.235 24 R C 2.475 178.770 176.300 -0.010 0.000 1.127 24 R CA 1.005 57.101 56.100 -0.006 0.000 0.968 24 R CB -0.288 30.004 30.300 -0.013 0.000 0.861 24 R HN 0.396 nan 8.270 nan 0.000 0.440 25 I N 0.140 120.684 120.570 -0.043 0.000 2.353 25 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 25 I C 2.484 178.602 176.117 0.001 0.000 1.119 25 I CA 1.018 62.260 61.300 -0.097 0.000 1.417 25 I CB -0.213 37.550 38.000 -0.396 0.000 1.078 25 I HN 0.228 nan 8.210 nan 0.000 0.421 26 E N 1.713 121.927 120.200 0.025 0.000 2.077 26 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 26 E C 2.046 178.663 176.600 0.028 0.000 0.989 26 E CA 1.376 57.813 56.400 0.062 0.000 0.800 26 E CB 0.103 29.846 29.700 0.072 0.000 0.746 26 E HN 0.343 nan 8.360 nan 0.000 0.452 27 K N 0.078 120.487 120.400 0.015 0.000 2.283 27 K HA -0.133 4.186 4.320 -0.002 0.000 0.202 27 K C 1.816 178.404 176.600 -0.021 0.000 1.048 27 K CA 0.949 57.234 56.287 -0.003 0.000 0.948 27 K CB 0.057 32.557 32.500 -0.001 0.000 0.742 27 K HN -0.111 nan 8.250 nan 0.000 0.458 28 K N 0.888 121.284 120.400 -0.007 0.000 2.444 28 K HA 0.020 4.339 4.320 -0.002 0.000 0.193 28 K C -0.112 176.341 176.600 -0.245 0.000 1.024 28 K CA 0.385 56.645 56.287 -0.046 0.000 1.077 28 K CB -0.191 32.374 32.500 0.108 0.000 0.833 28 K HN 0.157 nan 8.250 nan 0.000 0.517 29 N N -1.067 117.526 118.700 -0.177 0.000 2.901 29 N HA -0.180 4.558 4.740 -0.002 0.000 0.248 29 N C -1.155 174.160 175.510 -0.326 0.000 1.044 29 N CA -0.065 52.845 53.050 -0.233 0.000 0.847 29 N CB -1.040 37.287 38.487 -0.267 0.000 1.127 29 N HN 0.072 nan 8.380 nan 0.000 0.562 30 F N 1.412 121.345 119.950 -0.030 0.000 2.399 30 F HA 0.379 4.903 4.527 -0.005 0.000 0.342 30 F C 0.974 176.840 175.800 0.109 0.000 1.106 30 F CA 0.017 58.017 58.000 0.001 0.000 1.196 30 F CB 0.761 39.692 39.000 -0.115 0.000 1.163 30 F HN -0.244 nan 8.300 nan 0.000 0.547 31 K N 3.643 124.252 120.400 0.348 0.000 2.207 31 K HA 0.478 4.796 4.320 -0.002 0.000 0.255 31 K C -0.517 176.246 176.600 0.272 0.000 0.941 31 K CA -0.602 55.837 56.287 0.253 0.000 0.825 31 K CB 2.237 34.815 32.500 0.129 0.000 1.119 31 K HN 0.551 nan 8.250 nan 0.000 0.430 32 I N 2.269 122.922 120.570 0.138 0.000 2.471 32 I HA -0.053 4.116 4.170 -0.002 0.000 0.286 32 I C 1.323 177.396 176.117 -0.074 0.000 1.079 32 I CA -0.083 61.167 61.300 -0.082 0.000 1.398 32 I CB 0.733 38.668 38.000 -0.108 0.000 1.403 32 I HN 0.273 nan 8.210 nan 0.000 0.530 33 V N 4.347 124.175 119.914 -0.142 0.000 3.048 33 V HA 0.078 4.197 4.120 -0.002 0.000 0.241 33 V C 0.487 176.467 176.094 -0.192 0.000 1.129 33 V CA 0.875 63.099 62.300 -0.126 0.000 1.128 33 V CB 0.554 32.310 31.823 -0.112 0.000 0.849 33 V HN 0.910 nan 8.190 nan 0.000 0.475 34 S N -0.754 114.759 115.700 -0.312 0.000 2.588 34 S HA 0.758 5.226 4.470 -0.002 0.000 0.269 34 S C -0.984 173.460 174.600 -0.259 0.000 1.157 34 S CA -0.626 57.385 58.200 -0.316 0.000 0.824 34 S CB 2.598 65.514 63.200 -0.473 0.000 1.126 34 S HN 0.154 nan 8.310 nan 0.000 0.464 35 M N 0.944 120.578 119.600 0.057 0.000 2.365 35 M HA 0.533 5.012 4.480 -0.002 0.000 0.288 35 M C -2.500 173.973 176.300 0.289 0.000 1.152 35 M CA -0.244 55.185 55.300 0.215 0.000 0.948 35 M CB 1.954 34.584 32.600 0.051 0.000 1.729 35 M HN 0.856 nan 8.290 nan 0.000 0.487 36 K N 3.109 123.667 120.400 0.264 0.000 2.427 36 K HA 0.533 4.852 4.320 -0.002 0.000 0.252 36 K C -1.907 174.655 176.600 -0.064 0.000 0.931 36 K CA -0.587 55.680 56.287 -0.034 0.000 0.793 36 K CB 2.831 35.163 32.500 -0.279 0.000 1.211 36 K HN 0.573 nan 8.250 nan 0.000 0.426 37 F N 2.449 122.210 119.950 -0.315 0.000 2.427 37 F HA 0.478 5.003 4.527 -0.003 0.000 0.346 37 F C -1.499 174.068 175.800 -0.390 0.000 1.120 37 F CA -0.624 57.260 58.000 -0.193 0.000 1.033 37 F CB 0.734 39.681 39.000 -0.088 0.000 1.126 37 F HN 0.460 nan 8.300 nan 0.000 0.462 38 W N 5.523 126.297 121.300 -0.877 0.000 2.362 38 W HA 0.337 4.995 4.660 -0.004 0.000 0.316 38 W C 1.124 177.002 176.519 -1.069 0.000 1.024 38 W CA -0.599 56.318 57.345 -0.714 0.000 1.270 38 W CB 1.427 30.665 29.460 -0.371 0.000 1.273 38 W HN 0.659 nan 8.180 nan 0.000 0.424 39 S N 1.439 116.744 115.700 -0.657 0.000 2.383 39 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 39 S C 0.632 175.072 174.600 -0.267 0.000 1.030 39 S CA 1.067 59.019 58.200 -0.413 0.000 1.002 39 S CB 0.065 63.230 63.200 -0.059 0.000 0.829 39 S HN 0.484 nan 8.310 nan 0.000 0.467 40 K N 0.444 120.757 120.400 -0.145 0.000 2.651 40 K HA 0.552 4.870 4.320 -0.002 0.000 0.259 40 K C -1.198 175.380 176.600 -0.037 0.000 1.017 40 K CA -0.323 55.899 56.287 -0.109 0.000 0.897 40 K CB 1.523 33.977 32.500 -0.077 0.000 1.262 40 K HN 0.263 nan 8.250 nan 0.000 0.460 41 A N 4.848 127.608 122.820 -0.100 0.000 2.477 41 A HA 0.336 4.654 4.320 -0.002 0.000 0.246 41 A C -2.266 175.227 177.584 -0.152 0.000 1.078 41 A CA -0.892 51.041 52.037 -0.173 0.000 0.770 41 A CB -0.370 18.445 19.000 -0.309 0.000 1.011 41 A HN 0.473 nan 8.150 nan 0.000 0.494 42 P HA 0.060 nan 4.420 nan 0.000 0.262 42 P C 0.847 178.038 177.300 -0.182 0.000 1.182 42 P CA 0.062 63.079 63.100 -0.138 0.000 0.761 42 P CB 0.464 32.081 31.700 -0.138 0.000 0.795 43 R N 4.364 124.790 120.500 -0.123 0.000 2.105 43 R HA -0.230 4.109 4.340 -0.002 0.000 0.239 43 R C 1.998 178.228 176.300 -0.116 0.000 1.135 43 R CA 1.797 57.831 56.100 -0.109 0.000 0.967 43 R CB -0.462 29.793 30.300 -0.075 0.000 0.861 43 R HN 0.526 nan 8.270 nan 0.000 0.442 44 N N 0.067 118.693 118.700 -0.123 0.000 2.104 44 N HA -0.187 4.551 4.740 -0.002 0.000 0.190 44 N C 1.482 176.870 175.510 -0.203 0.000 1.024 44 N CA 1.209 54.185 53.050 -0.123 0.000 0.853 44 N CB 0.033 38.452 38.487 -0.114 0.000 1.008 44 N HN 0.149 nan 8.380 nan 0.000 0.424 45 L N 1.696 122.712 121.223 -0.345 0.000 2.042 45 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 45 L C 2.359 178.930 176.870 -0.499 0.000 1.076 45 L CA 0.998 55.462 54.840 -0.627 0.000 0.749 45 L CB -0.900 40.535 42.059 -1.040 0.000 0.893 45 L HN 0.261 nan 8.230 nan 0.000 0.432 46 I N -0.486 119.926 120.570 -0.264 0.000 2.226 46 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 46 I C 2.417 178.591 176.117 0.094 0.000 1.100 46 I CA 1.213 62.495 61.300 -0.031 0.000 1.374 46 I CB -1.103 36.887 38.000 -0.016 0.000 1.057 46 I HN 0.408 nan 8.210 nan 0.000 0.413 47 E N 0.334 120.573 120.200 0.065 0.000 2.110 47 E HA -0.233 4.115 4.350 -0.002 0.000 0.193 47 E C 2.187 178.899 176.600 0.186 0.000 0.988 47 E CA 0.955 57.498 56.400 0.238 0.000 0.804 47 E CB -0.129 29.690 29.700 0.198 0.000 0.745 47 E HN 0.575 nan 8.360 nan 0.000 0.458 48 Q N -0.163 119.645 119.800 0.014 0.000 2.050 48 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 48 Q C 2.166 178.146 176.000 -0.032 0.000 0.980 48 Q CA 1.605 57.381 55.803 -0.045 0.000 0.840 48 Q CB -0.255 28.385 28.738 -0.164 0.000 0.898 48 Q HN 0.388 nan 8.270 nan 0.000 0.424 49 H N -0.534 118.438 119.070 -0.164 0.000 2.319 49 H HA -0.173 4.381 4.556 -0.002 0.000 0.297 49 H C 0.479 175.717 175.328 -0.149 0.000 1.097 49 H CA 1.747 57.681 56.048 -0.189 0.000 1.285 49 H CB -0.022 29.620 29.762 -0.200 0.000 1.368 49 H HN 0.251 nan 8.280 nan 0.000 0.495 50 Y N 0.919 121.345 120.300 0.209 0.000 2.683 50 Y HA 0.084 4.632 4.550 -0.003 0.000 0.297 50 Y C 1.759 177.863 175.900 0.341 0.000 1.147 50 Y CA -0.363 57.905 58.100 0.280 0.000 1.274 50 Y CB 0.207 38.859 38.460 0.319 0.000 1.143 50 Y HN 0.347 nan 8.280 nan 0.000 0.527 51 K N -0.037 120.521 120.400 0.263 0.000 2.113 51 K HA -0.240 4.078 4.320 -0.002 0.000 0.208 51 K C 0.891 177.507 176.600 0.027 0.000 1.047 51 K CA 2.124 58.467 56.287 0.093 0.000 0.928 51 K CB -0.262 32.251 32.500 0.022 0.000 0.716 51 K HN 0.400 nan 8.250 nan 0.000 0.446 52 E N 0.243 120.504 120.200 0.102 0.000 2.472 52 E HA -0.104 4.244 4.350 -0.002 0.000 0.200 52 E C 1.238 177.762 176.600 -0.125 0.000 1.046 52 E CA 0.605 56.989 56.400 -0.025 0.000 0.871 52 E CB -0.047 29.630 29.700 -0.039 0.000 0.806 52 E HN 0.543 nan 8.360 nan 0.000 0.533 53 H N -0.703 118.376 119.070 0.015 0.000 2.586 53 H HA 0.109 4.664 4.556 -0.002 0.000 0.273 53 H C 2.016 177.137 175.328 -0.345 0.000 0.997 53 H CA 0.692 56.732 56.048 -0.013 0.000 1.177 53 H CB 0.623 30.553 29.762 0.279 0.000 1.471 53 H HN 0.160 nan 8.280 nan 0.000 0.538 54 S N 0.878 116.233 115.700 -0.575 0.000 2.440 54 S HA -0.159 4.309 4.470 -0.002 0.000 0.238 54 S C 1.576 175.790 174.600 -0.642 0.000 1.010 54 S CA 1.247 58.683 58.200 -1.272 0.000 0.972 54 S CB -0.000 62.632 63.200 -0.946 0.000 0.774 54 S HN 0.226 nan 8.310 nan 0.000 0.501 55 E N 0.689 120.675 120.200 -0.356 0.000 2.474 55 E HA 0.203 4.552 4.350 -0.002 0.000 0.194 55 E C 0.279 176.761 176.600 -0.196 0.000 1.041 55 E CA 0.057 56.324 56.400 -0.221 0.000 0.874 55 E CB 0.111 29.715 29.700 -0.160 0.000 0.914 55 E HN 0.531 nan 8.360 nan 0.000 0.498 56 Q N -0.147 119.483 119.800 -0.283 0.000 2.340 56 Q HA 0.086 4.424 4.340 -0.002 0.000 0.249 56 Q C 1.286 177.097 176.000 -0.316 0.000 0.957 56 Q CA 0.233 55.801 55.803 -0.391 0.000 0.882 56 Q CB 1.307 29.518 28.738 -0.878 0.000 1.235 56 Q HN 0.183 nan 8.270 nan 0.000 0.439 57 S N 1.057 116.647 115.700 -0.182 0.000 2.419 57 S HA -0.224 4.245 4.470 -0.002 0.000 0.235 57 S C 1.464 176.070 174.600 0.009 0.000 1.019 57 S CA 1.780 59.956 58.200 -0.040 0.000 0.982 57 S CB -0.559 62.663 63.200 0.035 0.000 0.789 57 S HN 0.710 nan 8.310 nan 0.000 0.490 58 Y N -1.026 119.331 120.300 0.094 0.000 2.482 58 Y HA 0.448 4.998 4.550 -0.001 0.000 0.270 58 Y C 1.670 177.619 175.900 0.083 0.000 1.152 58 Y CA -1.309 56.829 58.100 0.063 0.000 1.292 58 Y CB -0.900 37.578 38.460 0.030 0.000 1.070 58 Y HN 0.189 nan 8.280 nan 0.000 0.528 59 F N 2.378 122.230 119.950 -0.164 0.000 2.065 59 F HA -0.280 4.246 4.527 -0.002 0.000 0.298 59 F C 1.825 177.640 175.800 0.025 0.000 1.112 59 F CA 2.136 60.098 58.000 -0.062 0.000 1.212 59 F CB -0.209 38.727 39.000 -0.107 0.000 0.975 59 F HN 0.050 nan 8.300 nan 0.000 0.476 60 N N 0.618 119.294 118.700 -0.039 0.000 2.166 60 N HA -0.175 4.564 4.740 -0.002 0.000 0.186 60 N C 1.369 176.818 175.510 -0.101 0.000 1.019 60 N CA 1.595 54.567 53.050 -0.130 0.000 0.856 60 N CB -0.723 37.766 38.487 0.004 0.000 0.993 60 N HN 0.379 nan 8.380 nan 0.000 0.426 61 D N 0.624 121.015 120.400 -0.015 0.000 2.178 61 D HA -0.090 4.549 4.640 -0.002 0.000 0.202 61 D C 2.030 178.345 176.300 0.025 0.000 0.974 61 D CA 0.276 54.285 54.000 0.015 0.000 0.841 61 D CB -0.212 40.613 40.800 0.041 0.000 0.953 61 D HN 0.139 nan 8.370 nan 0.000 0.478 62 L N 0.569 121.792 121.223 0.000 0.000 2.027 62 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 62 L C 2.171 179.015 176.870 -0.042 0.000 1.074 62 L CA 1.586 56.426 54.840 0.001 0.000 0.745 62 L CB -0.763 41.249 42.059 -0.079 0.000 0.898 62 L HN 0.033 nan 8.230 nan 0.000 0.433 63 C N 0.165 119.328 119.300 -0.227 0.000 2.413 63 C HA -0.171 4.288 4.460 -0.002 0.000 0.276 63 C C 2.393 177.315 174.990 -0.113 0.000 1.236 63 C CA 0.879 59.763 59.018 -0.222 0.000 1.735 63 C CB -1.198 26.296 27.740 -0.411 0.000 2.031 63 C HN 0.601 nan 8.230 nan 0.000 0.474 64 D N 0.058 120.413 120.400 -0.075 0.000 2.116 64 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 64 D C 1.754 178.068 176.300 0.022 0.000 0.998 64 D CA 1.380 55.366 54.000 -0.023 0.000 0.836 64 D CB -0.683 40.120 40.800 0.005 0.000 0.951 64 D HN 0.610 nan 8.370 nan 0.000 0.449 65 F N 0.899 120.812 119.950 -0.062 0.000 2.095 65 F HA -0.225 4.300 4.527 -0.004 0.000 0.298 65 F C 2.163 177.943 175.800 -0.033 0.000 1.104 65 F CA 1.189 59.164 58.000 -0.042 0.000 1.232 65 F CB -0.059 38.916 39.000 -0.043 0.000 0.987 65 F HN -0.185 nan 8.300 nan 0.000 0.475 66 M N -0.089 119.270 119.600 -0.401 0.000 2.446 66 M HA -0.077 4.402 4.480 -0.002 0.000 0.263 66 M C 1.863 177.961 176.300 -0.336 0.000 1.066 66 M CA 0.743 55.760 55.300 -0.471 0.000 1.087 66 M CB -0.979 31.523 32.600 -0.163 0.000 1.406 66 M HN 0.255 nan 8.290 nan 0.000 0.459 67 V N 0.145 119.919 119.914 -0.233 0.000 3.483 67 V HA 0.050 4.169 4.120 -0.002 0.000 0.301 67 V C 1.669 177.675 176.094 -0.146 0.000 1.389 67 V CA 0.841 63.037 62.300 -0.173 0.000 1.101 67 V CB -0.203 31.548 31.823 -0.120 0.000 0.971 67 V HN 0.527 nan 8.190 nan 0.000 0.434 68 S N -0.614 114.989 115.700 -0.162 0.000 2.603 68 S HA 0.488 4.957 4.470 -0.002 0.000 0.220 68 S C 0.803 175.358 174.600 -0.076 0.000 0.967 68 S CA 0.424 58.579 58.200 -0.075 0.000 0.920 68 S CB 0.244 63.455 63.200 0.018 0.000 0.773 68 S HN 0.929 nan 8.310 nan 0.000 0.529 69 G N 0.438 109.152 108.800 -0.143 0.000 2.430 69 G HA2 0.510 4.469 3.960 -0.002 0.000 0.300 69 G HA3 0.510 4.469 3.960 -0.002 0.000 0.300 69 G C -3.613 171.122 174.900 -0.275 0.000 1.330 69 G CA -1.088 43.924 45.100 -0.145 0.000 0.813 69 G HN 0.062 nan 8.290 nan 0.000 0.487 70 P HA 0.494 nan 4.420 nan 0.000 0.272 70 P C -0.207 176.685 177.300 -0.681 0.000 1.230 70 P CA -0.172 62.455 63.100 -0.788 0.000 0.788 70 P CB 0.784 31.691 31.700 -1.322 0.000 0.949 71 I N -2.121 118.148 120.570 -0.502 0.000 3.074 71 I HA 0.638 4.806 4.170 -0.002 0.000 0.310 71 I C -1.179 174.964 176.117 0.044 0.000 1.153 71 I CA -1.366 59.863 61.300 -0.119 0.000 0.993 71 I CB 2.272 40.136 38.000 -0.227 0.000 1.237 71 I HN 0.074 nan 8.210 nan 0.000 0.443 72 I N 2.782 123.488 120.570 0.227 0.000 2.465 72 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 72 I C -0.289 175.849 176.117 0.035 0.000 1.014 72 I CA -0.512 60.930 61.300 0.236 0.000 1.093 72 I CB 2.287 40.488 38.000 0.335 0.000 1.267 72 I HN 0.748 nan 8.210 nan 0.000 0.431 73 S N 7.049 122.779 115.700 0.051 0.000 2.442 73 S HA 0.769 5.237 4.470 -0.002 0.000 0.297 73 S C -0.660 174.078 174.600 0.230 0.000 1.131 73 S CA -0.652 57.493 58.200 -0.091 0.000 1.092 73 S CB 1.024 64.033 63.200 -0.318 0.000 0.998 73 S HN 0.444 nan 8.310 nan 0.000 0.478 74 I N 2.554 123.199 120.570 0.125 0.000 2.545 74 I HA 0.393 4.561 4.170 -0.002 0.000 0.292 74 I C -0.886 175.162 176.117 -0.115 0.000 1.040 74 I CA -1.256 60.019 61.300 -0.041 0.000 1.068 74 I CB 2.265 40.068 38.000 -0.329 0.000 1.251 74 I HN 0.372 nan 8.210 nan 0.000 0.424 75 V N 6.410 126.130 119.914 -0.322 0.000 2.364 75 V HA 0.313 4.432 4.120 -0.002 0.000 0.272 75 V C -0.657 175.278 176.094 -0.264 0.000 1.036 75 V CA -0.366 61.776 62.300 -0.264 0.000 0.880 75 V CB 0.681 32.273 31.823 -0.384 0.000 0.991 75 V HN 0.441 nan 8.190 nan 0.000 0.460 76 Y N 2.888 123.169 120.300 -0.031 0.000 2.457 76 Y HA 0.584 5.133 4.550 -0.002 0.000 0.333 76 Y C 0.395 176.310 175.900 0.025 0.000 1.119 76 Y CA -0.470 57.630 58.100 -0.002 0.000 1.143 76 Y CB 1.818 40.258 38.460 -0.034 0.000 1.230 76 Y HN 0.584 nan 8.280 nan 0.000 0.469 77 E N 1.080 121.458 120.200 0.298 0.000 2.272 77 E HA 0.688 5.037 4.350 -0.002 0.000 0.269 77 E C -0.924 175.890 176.600 0.355 0.000 0.877 77 E CA -0.610 55.930 56.400 0.234 0.000 0.755 77 E CB 1.970 31.750 29.700 0.133 0.000 1.192 77 E HN 0.866 nan 8.360 nan 0.000 0.422 78 G N 1.299 110.310 108.800 0.350 0.000 2.322 78 G HA2 0.130 4.089 3.960 -0.002 0.000 0.295 78 G HA3 0.130 4.089 3.960 -0.002 0.000 0.295 78 G C -1.069 174.005 174.900 0.290 0.000 1.369 78 G CA -0.788 44.508 45.100 0.326 0.000 0.821 78 G HN 0.373 nan 8.290 nan 0.000 0.536 79 T N 1.043 115.686 114.554 0.148 0.000 2.867 79 T HA 0.356 4.705 4.350 -0.002 0.000 0.297 79 T C 0.641 175.476 174.700 0.225 0.000 0.989 79 T CA 1.715 63.889 62.100 0.125 0.000 1.159 79 T CB 0.713 69.600 68.868 0.032 0.000 0.928 79 T HN 1.066 nan 8.240 nan 0.000 0.538 80 D N 1.547 122.042 120.400 0.158 0.000 2.837 80 D HA -0.249 4.390 4.640 -0.002 0.000 0.230 80 D C 1.210 177.598 176.300 0.146 0.000 1.152 80 D CA 0.814 54.894 54.000 0.132 0.000 0.736 80 D CB -1.048 39.821 40.800 0.113 0.000 1.084 80 D HN 0.682 nan 8.370 nan 0.000 0.429 81 A N -0.220 122.691 122.820 0.152 0.000 1.917 81 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 81 A C 2.448 179.907 177.584 -0.208 0.000 1.182 81 A CA 1.670 53.647 52.037 -0.100 0.000 0.633 81 A CB -0.489 18.479 19.000 -0.052 0.000 0.819 81 A HN 0.547 nan 8.150 nan 0.000 0.448 82 I N -0.868 119.659 120.570 -0.073 0.000 2.142 82 I HA -0.240 3.928 4.170 -0.002 0.000 0.240 82 I C 2.887 178.958 176.117 -0.077 0.000 1.078 82 I CA 1.721 62.981 61.300 -0.067 0.000 1.343 82 I CB -0.365 37.627 38.000 -0.013 0.000 1.046 82 I HN 0.435 nan 8.210 nan 0.000 0.405 83 S N 0.518 116.195 115.700 -0.038 0.000 2.368 83 S HA -0.156 4.313 4.470 -0.002 0.000 0.224 83 S C 2.132 176.707 174.600 -0.041 0.000 1.029 83 S CA 1.206 59.391 58.200 -0.026 0.000 0.988 83 S CB -0.062 63.141 63.200 0.005 0.000 0.838 83 S HN 0.214 nan 8.310 nan 0.000 0.462 84 K N 1.010 121.386 120.400 -0.039 0.000 2.057 84 K HA 0.094 4.413 4.320 -0.002 0.000 0.206 84 K C 2.060 178.579 176.600 -0.135 0.000 1.050 84 K CA 1.150 57.432 56.287 -0.009 0.000 0.935 84 K CB -0.682 31.946 32.500 0.213 0.000 0.715 84 K HN 0.491 nan 8.250 nan 0.000 0.439 85 I N 0.710 121.081 120.570 -0.332 0.000 2.394 85 I HA -0.194 3.974 4.170 -0.002 0.000 0.251 85 I C 2.579 178.586 176.117 -0.183 0.000 1.136 85 I CA 0.709 61.800 61.300 -0.348 0.000 1.425 85 I CB -0.122 37.579 38.000 -0.499 0.000 1.079 85 I HN 0.102 nan 8.210 nan 0.000 0.425 86 R N 0.865 121.283 120.500 -0.137 0.000 2.096 86 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 86 R C 2.381 178.644 176.300 -0.062 0.000 1.127 86 R CA 1.302 57.348 56.100 -0.090 0.000 0.968 86 R CB -0.255 30.005 30.300 -0.066 0.000 0.861 86 R HN 0.391 nan 8.270 nan 0.000 0.440 87 R N 0.021 120.491 120.500 -0.051 0.000 2.075 87 R HA -0.092 4.247 4.340 -0.002 0.000 0.232 87 R C 2.220 178.503 176.300 -0.028 0.000 1.126 87 R CA 0.866 56.950 56.100 -0.027 0.000 0.963 87 R CB -0.300 29.995 30.300 -0.009 0.000 0.858 87 R HN 0.041 nan 8.270 nan 0.000 0.435 88 L N 1.509 122.706 121.223 -0.043 0.000 2.042 88 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 88 L C 2.609 179.454 176.870 -0.042 0.000 1.076 88 L CA 1.723 56.539 54.840 -0.040 0.000 0.749 88 L CB -1.030 40.991 42.059 -0.063 0.000 0.893 88 L HN 0.271 nan 8.230 nan 0.000 0.432 89 Q N -0.599 119.168 119.800 -0.055 0.000 2.030 89 Q HA -0.072 4.266 4.340 -0.002 0.000 0.204 89 Q C 1.353 177.339 176.000 -0.024 0.000 0.986 89 Q CA 1.411 57.190 55.803 -0.040 0.000 0.843 89 Q CB -0.121 28.587 28.738 -0.051 0.000 0.904 89 Q HN 0.507 nan 8.270 nan 0.000 0.420 90 G N 1.213 109.999 108.800 -0.024 0.000 2.566 90 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.280 90 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.280 90 G C -0.348 174.546 174.900 -0.010 0.000 1.225 90 G CA 0.319 45.410 45.100 -0.015 0.000 0.966 90 G HN 0.884 nan 8.290 nan 0.000 0.560 91 N N -1.734 116.961 118.700 -0.008 0.000 2.708 91 N HA 0.539 5.278 4.740 -0.002 0.000 0.257 91 N C 0.826 176.331 175.510 -0.009 0.000 1.373 91 N CA -0.240 52.806 53.050 -0.007 0.000 0.843 91 N CB 0.668 39.152 38.487 -0.006 0.000 1.503 91 N HN 1.360 nan 8.380 nan 0.000 0.504 92 I N -2.049 118.514 120.570 -0.012 0.000 3.334 92 I HA 0.112 4.281 4.170 -0.002 0.000 0.282 92 I C 0.516 176.626 176.117 -0.012 0.000 1.313 92 I CA 0.501 61.792 61.300 -0.014 0.000 1.396 92 I CB -0.308 37.679 38.000 -0.021 0.000 1.054 92 I HN 0.414 nan 8.210 nan 0.000 0.495 93 L N 0.531 121.748 121.223 -0.010 0.000 2.168 93 L HA 0.132 4.471 4.340 -0.002 0.000 0.203 93 L C 0.717 177.583 176.870 -0.007 0.000 1.078 93 L CA 0.726 55.561 54.840 -0.008 0.000 0.780 93 L CB -0.110 41.945 42.059 -0.007 0.000 0.939 93 L HN 0.169 nan 8.230 nan 0.000 0.451 94 T N 1.852 116.403 114.554 -0.006 0.000 2.738 94 T HA 0.316 4.664 4.350 -0.002 0.000 0.298 94 T C -2.346 172.351 174.700 -0.005 0.000 0.962 94 T CA -1.199 60.898 62.100 -0.005 0.000 0.972 94 T CB 1.296 70.161 68.868 -0.004 0.000 0.928 94 T HN -0.123 nan 8.240 nan 0.000 0.474 95 P HA 0.347 nan 4.420 nan 0.000 0.270 95 P C 1.132 178.429 177.300 -0.004 0.000 1.223 95 P CA 0.485 63.582 63.100 -0.005 0.000 0.785 95 P CB 0.419 32.117 31.700 -0.004 0.000 0.923 96 G N -0.640 108.158 108.800 -0.004 0.000 2.232 96 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.226 96 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.226 96 G C 0.311 175.208 174.900 -0.004 0.000 0.996 96 G CA 0.319 45.417 45.100 -0.004 0.000 0.626 96 G HN 0.871 nan 8.290 nan 0.000 0.509 97 T N -1.438 113.113 114.554 -0.006 0.000 2.937 97 T HA 0.756 5.105 4.350 -0.002 0.000 0.283 97 T C 1.661 176.355 174.700 -0.009 0.000 1.012 97 T CA -0.183 61.911 62.100 -0.009 0.000 0.997 97 T CB 1.751 70.613 68.868 -0.010 0.000 1.136 97 T HN 0.157 nan 8.240 nan 0.000 0.551 98 I N 0.402 120.965 120.570 -0.012 0.000 2.099 98 I HA -0.177 3.992 4.170 -0.002 0.000 0.239 98 I C 3.105 179.219 176.117 -0.006 0.000 1.066 98 I CA 1.456 62.750 61.300 -0.010 0.000 1.324 98 I CB -0.343 37.649 38.000 -0.013 0.000 1.037 98 I HN 0.644 nan 8.210 nan 0.000 0.401 99 R N 0.513 121.010 120.500 -0.005 0.000 2.115 99 R HA -0.075 4.263 4.340 -0.002 0.000 0.230 99 R C 2.400 178.696 176.300 -0.007 0.000 1.111 99 R CA 1.256 57.354 56.100 -0.004 0.000 0.976 99 R CB -0.621 29.677 30.300 -0.003 0.000 0.870 99 R HN 0.485 nan 8.270 nan 0.000 0.445 100 G N 0.922 109.718 108.800 -0.007 0.000 2.408 100 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.217 100 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.217 100 G C 0.866 175.762 174.900 -0.007 0.000 1.150 100 G CA 0.845 45.941 45.100 -0.007 0.000 0.776 100 G HN 0.208 nan 8.290 nan 0.000 0.542 101 D N -0.205 120.191 120.400 -0.006 0.000 2.240 101 D HA 0.104 4.742 4.640 -0.002 0.000 0.206 101 D C 2.405 178.702 176.300 -0.006 0.000 0.963 101 D CA 0.432 54.429 54.000 -0.006 0.000 0.863 101 D CB 0.271 41.067 40.800 -0.006 0.000 0.973 101 D HN 0.334 nan 8.370 nan 0.000 0.501 102 L N -0.553 120.667 121.223 -0.005 0.000 2.749 102 L HA 0.408 4.747 4.340 -0.002 0.000 0.242 102 L C 0.751 177.619 176.870 -0.003 0.000 1.103 102 L CA -0.140 54.698 54.840 -0.004 0.000 0.906 102 L CB 0.549 42.605 42.059 -0.003 0.000 1.228 102 L HN -0.164 nan 8.230 nan 0.000 0.517 103 A N 0.237 123.053 122.820 -0.006 0.000 2.354 103 A HA 0.652 4.971 4.320 -0.002 0.000 0.321 103 A C -0.362 177.211 177.584 -0.018 0.000 1.125 103 A CA -0.252 51.780 52.037 -0.010 0.000 0.799 103 A CB 1.244 20.240 19.000 -0.006 0.000 1.293 103 A HN 0.117 nan 8.150 nan 0.000 0.452 104 N N -0.124 118.560 118.700 -0.027 0.000 2.527 104 N HA 0.208 4.947 4.740 -0.002 0.000 0.279 104 N C -1.637 173.846 175.510 -0.046 0.000 1.571 104 N CA -0.003 53.029 53.050 -0.031 0.000 0.858 104 N CB 0.474 38.947 38.487 -0.024 0.000 1.422 104 N HN 0.712 nan 8.380 nan 0.000 0.491 105 D N -0.839 119.524 120.400 -0.061 0.000 2.661 105 D HA 0.306 4.944 4.640 -0.002 0.000 0.228 105 D C 0.346 176.585 176.300 -0.102 0.000 1.210 105 D CA -0.625 53.322 54.000 -0.089 0.000 0.826 105 D CB 1.600 42.326 40.800 -0.123 0.000 1.542 105 D HN 0.032 nan 8.370 nan 0.000 0.447 106 I N 1.772 122.272 120.570 -0.116 0.000 2.761 106 I HA 0.066 4.234 4.170 -0.002 0.000 0.261 106 I C 1.824 177.830 176.117 -0.184 0.000 1.198 106 I CA 0.764 61.985 61.300 -0.131 0.000 1.482 106 I CB 0.131 38.056 38.000 -0.123 0.000 1.100 106 I HN 0.360 nan 8.210 nan 0.000 0.445 107 R N 0.682 121.046 120.500 -0.226 0.000 2.102 107 R HA 0.120 4.459 4.340 -0.002 0.000 0.208 107 R C 0.294 176.357 176.300 -0.395 0.000 1.131 107 R CA 0.132 56.046 56.100 -0.309 0.000 1.054 107 R CB 0.193 30.277 30.300 -0.359 0.000 0.954 107 R HN 0.215 nan 8.270 nan 0.000 0.465 108 E N 2.323 122.240 120.200 -0.472 0.000 1.861 108 E HA 0.041 4.390 4.350 -0.002 0.000 0.263 108 E C -0.897 175.633 176.600 -0.117 0.000 1.137 108 E CA -0.162 55.970 56.400 -0.447 0.000 0.944 108 E CB 0.598 30.016 29.700 -0.470 0.000 1.092 108 E HN 0.402 nan 8.360 nan 0.000 0.420 109 N N 3.973 122.674 118.700 0.001 0.000 2.451 109 N HA 0.112 4.851 4.740 -0.002 0.000 0.271 109 N C 0.587 176.144 175.510 0.079 0.000 1.410 109 N CA -0.377 52.688 53.050 0.026 0.000 0.884 109 N CB 0.028 38.516 38.487 0.002 0.000 1.332 109 N HN 0.483 nan 8.380 nan 0.000 0.498 110 L N -1.813 119.487 121.223 0.128 0.000 3.737 110 L HA -0.279 4.059 4.340 -0.002 0.000 0.370 110 L C 0.041 176.976 176.870 0.108 0.000 0.709 110 L CA 1.799 56.705 54.840 0.110 0.000 2.983 110 L CB -1.065 41.026 42.059 0.053 0.000 0.704 110 L HN 0.478 nan 8.230 nan 0.000 0.728 111 I N -1.251 119.385 120.570 0.109 0.000 2.752 111 I HA 0.473 4.642 4.170 -0.002 0.000 0.295 111 I C -0.661 175.548 176.117 0.154 0.000 1.219 111 I CA -0.663 60.700 61.300 0.104 0.000 1.030 111 I CB 2.064 40.096 38.000 0.053 0.000 1.259 111 I HN 0.177 nan 8.210 nan 0.000 0.423 112 H N 6.198 125.312 119.070 0.072 0.000 2.492 112 H HA 0.870 5.425 4.556 -0.002 0.000 0.345 112 H C -1.356 174.020 175.328 0.081 0.000 1.136 112 H CA -0.259 55.854 56.048 0.109 0.000 1.202 112 H CB 1.867 31.709 29.762 0.134 0.000 1.524 112 H HN 0.744 nan 8.280 nan 0.000 0.506 113 A N 3.318 125.783 122.820 -0.592 0.000 2.422 113 A HA 0.470 4.788 4.320 -0.002 0.000 0.302 113 A C -0.583 176.707 177.584 -0.489 0.000 1.041 113 A CA -0.786 51.034 52.037 -0.361 0.000 0.708 113 A CB 1.239 20.136 19.000 -0.172 0.000 1.257 113 A HN 0.778 nan 8.150 nan 0.000 0.414 114 S N 1.123 116.752 115.700 -0.120 0.000 2.558 114 S HA 0.148 4.616 4.470 -0.002 0.000 0.287 114 S C 0.618 175.202 174.600 -0.027 0.000 1.321 114 S CA 0.762 58.981 58.200 0.031 0.000 1.048 114 S CB 0.451 63.722 63.200 0.119 0.000 0.844 114 S HN 0.823 nan 8.310 nan 0.000 0.512 115 D N -0.879 119.530 120.400 0.016 0.000 2.433 115 D HA 0.130 4.769 4.640 -0.002 0.000 0.211 115 D C 0.387 176.699 176.300 0.020 0.000 1.114 115 D CA -0.070 53.935 54.000 0.008 0.000 0.837 115 D CB 0.036 40.851 40.800 0.025 0.000 0.984 115 D HN 0.428 nan 8.370 nan 0.000 0.505 116 S N -1.492 114.227 115.700 0.032 0.000 2.643 116 S HA 0.311 4.779 4.470 -0.002 0.000 0.270 116 S C 0.458 175.080 174.600 0.036 0.000 1.166 116 S CA -0.778 57.440 58.200 0.030 0.000 0.815 116 S CB 1.543 64.761 63.200 0.031 0.000 1.139 116 S HN -0.136 nan 8.310 nan 0.000 0.472 117 E N 0.480 120.699 120.200 0.032 0.000 2.072 117 E HA -0.140 4.208 4.350 -0.002 0.000 0.191 117 E C 0.731 177.355 176.600 0.040 0.000 0.985 117 E CA 1.448 57.869 56.400 0.036 0.000 0.801 117 E CB -0.178 29.540 29.700 0.031 0.000 0.750 117 E HN 0.592 nan 8.360 nan 0.000 0.452 118 D N 0.498 120.919 120.400 0.035 0.000 2.097 118 D HA -0.124 4.514 4.640 -0.002 0.000 0.197 118 D C 2.264 178.589 176.300 0.043 0.000 0.984 118 D CA 1.666 55.687 54.000 0.034 0.000 0.826 118 D CB -0.305 40.511 40.800 0.026 0.000 0.973 118 D HN 0.130 nan 8.370 nan 0.000 0.460 119 S N 0.801 116.530 115.700 0.049 0.000 2.402 119 S HA -0.028 4.441 4.470 -0.002 0.000 0.229 119 S C 2.153 176.806 174.600 0.089 0.000 1.021 119 S CA 1.081 59.317 58.200 0.061 0.000 0.974 119 S CB -0.181 63.062 63.200 0.072 0.000 0.800 119 S HN 0.237 nan 8.310 nan 0.000 0.484 120 A N 1.783 124.656 122.820 0.089 0.000 1.873 120 A HA 0.078 4.396 4.320 -0.002 0.000 0.215 120 A C 2.428 180.079 177.584 0.112 0.000 1.186 120 A CA 1.630 53.733 52.037 0.109 0.000 0.616 120 A CB -1.202 17.846 19.000 0.081 0.000 0.823 120 A HN 0.441 nan 8.150 nan 0.000 0.442 121 V N 0.662 120.626 119.914 0.083 0.000 2.287 121 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 121 V C 2.418 178.565 176.094 0.087 0.000 1.053 121 V CA 2.517 64.864 62.300 0.079 0.000 1.027 121 V CB -0.804 31.053 31.823 0.056 0.000 0.646 121 V HN 0.661 nan 8.190 nan 0.000 0.447 122 D N -0.008 120.435 120.400 0.073 0.000 2.097 122 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 122 D C 2.203 178.554 176.300 0.084 0.000 0.984 122 D CA 1.520 55.554 54.000 0.056 0.000 0.826 122 D CB -0.086 40.730 40.800 0.027 0.000 0.973 122 D HN 0.550 nan 8.370 nan 0.000 0.460 123 E N -0.331 119.946 120.200 0.129 0.000 2.110 123 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 123 E C 2.369 179.196 176.600 0.378 0.000 0.988 123 E CA 0.567 57.115 56.400 0.247 0.000 0.804 123 E CB -0.004 29.875 29.700 0.297 0.000 0.745 123 E HN 0.401 nan 8.360 nan 0.000 0.458 124 I N 1.164 121.920 120.570 0.310 0.000 2.226 124 I HA -0.277 3.891 4.170 -0.002 0.000 0.245 124 I C 2.637 178.959 176.117 0.342 0.000 1.100 124 I CA 1.283 62.807 61.300 0.372 0.000 1.374 124 I CB -0.358 37.782 38.000 0.233 0.000 1.057 124 I HN 0.138 nan 8.210 nan 0.000 0.413 125 S N 1.029 116.847 115.700 0.198 0.000 2.399 125 S HA -0.116 4.352 4.470 -0.002 0.000 0.231 125 S C 1.955 176.595 174.600 0.067 0.000 1.022 125 S CA 0.848 59.125 58.200 0.128 0.000 0.983 125 S CB -0.698 62.545 63.200 0.071 0.000 0.803 125 S HN 0.419 nan 8.310 nan 0.000 0.480 126 I N -0.526 120.051 120.570 0.012 0.000 2.163 126 I HA -0.075 4.094 4.170 -0.002 0.000 0.240 126 I C 2.284 178.206 176.117 -0.324 0.000 1.081 126 I CA 1.410 62.575 61.300 -0.224 0.000 1.353 126 I CB -0.355 37.412 38.000 -0.390 0.000 1.054 126 I HN 0.355 nan 8.210 nan 0.000 0.407 127 W N -0.325 120.959 121.300 -0.026 0.000 2.658 127 W HA 0.047 4.708 4.660 0.001 0.000 0.263 127 W C 0.535 176.791 176.519 -0.439 0.000 1.274 127 W CA 0.018 57.228 57.345 -0.226 0.000 1.343 127 W CB 0.073 29.377 29.460 -0.260 0.000 1.106 127 W HN -0.098 nan 8.180 nan 0.000 0.615 128 F N 1.233 121.353 119.950 0.282 0.000 2.564 128 F HA 0.318 4.843 4.527 -0.003 0.000 0.329 128 F C -1.802 174.067 175.800 0.116 0.000 1.458 128 F CA -2.195 55.922 58.000 0.196 0.000 1.117 128 F CB -0.431 38.672 39.000 0.171 0.000 1.383 128 F HN -0.348 nan 8.300 nan 0.000 0.571 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.169 63.100 0.114 0.000 0.800 129 P CB 0.000 31.731 31.700 0.052 0.000 0.726