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 4rub_1_S DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVGEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 2.880 122.717 119.800 0.063 0.000 2.372 2 Q HA 0.617 4.957 4.340 -0.000 0.000 0.273 2 Q C -0.997 175.068 176.000 0.109 0.000 1.078 2 Q CA -0.852 54.994 55.803 0.071 0.000 0.806 2 Q CB 2.382 31.159 28.738 0.064 0.000 1.332 2 Q HN 0.511 nan 8.270 nan 0.000 0.435 3 V N 2.595 122.561 119.914 0.087 0.000 2.421 3 V HA 0.013 4.133 4.120 -0.000 0.000 0.271 3 V C -0.140 176.035 176.094 0.135 0.000 1.031 3 V CA -0.426 61.937 62.300 0.106 0.000 1.032 3 V CB -0.207 31.650 31.823 0.057 0.000 1.009 3 V HN 0.748 nan 8.190 nan 0.000 0.477 4 W N 9.265 130.571 121.300 0.010 0.000 2.397 4 W HA 0.150 4.810 4.660 -0.000 0.000 0.327 4 W C -2.015 174.507 176.519 0.006 0.000 1.421 4 W CA -1.690 55.663 57.345 0.014 0.000 1.288 4 W CB 0.933 30.408 29.460 0.025 0.000 1.312 4 W HN 0.439 nan 8.180 nan 0.000 0.559 5 P HA 0.013 nan 4.420 nan 0.000 0.268 5 P C -1.970 175.163 177.300 -0.278 0.000 1.205 5 P CA -0.545 62.350 63.100 -0.342 0.000 0.771 5 P CB 1.001 32.462 31.700 -0.397 0.000 0.858 6 P HA 0.103 nan 4.420 nan 0.000 0.261 6 P C 0.978 178.241 177.300 -0.062 0.000 1.268 6 P CA 0.332 63.409 63.100 -0.038 0.000 0.833 6 P CB 0.262 31.960 31.700 -0.003 0.000 1.231 7 I N -3.767 116.740 120.570 -0.105 0.000 3.673 7 I HA 0.305 4.475 4.170 -0.000 0.000 0.281 7 I C 0.586 176.645 176.117 -0.096 0.000 1.182 7 I CA 0.041 61.289 61.300 -0.086 0.000 1.391 7 I CB -0.327 37.633 38.000 -0.067 0.000 1.383 7 I HN -0.287 nan 8.210 nan 0.000 0.456 8 N N 3.282 121.909 118.700 -0.123 0.000 2.990 8 N HA 0.259 4.999 4.740 -0.000 0.000 0.288 8 N C -0.646 174.816 175.510 -0.079 0.000 1.624 8 N CA -0.020 52.981 53.050 -0.082 0.000 0.961 8 N CB 0.810 39.249 38.487 -0.080 0.000 1.259 8 N HN 0.256 nan 8.380 nan 0.000 0.489 9 K N 1.242 121.590 120.400 -0.087 0.000 3.271 9 K HA 0.187 4.507 4.320 -0.000 0.000 0.192 9 K C -0.170 176.399 176.600 -0.050 0.000 1.108 9 K CA -0.329 55.912 56.287 -0.076 0.000 0.902 9 K CB 0.990 33.387 32.500 -0.171 0.000 0.889 9 K HN 0.101 nan 8.250 nan 0.000 0.520 10 K N 1.543 121.916 120.400 -0.046 0.000 2.401 10 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 10 K C 0.469 176.948 176.600 -0.202 0.000 1.018 10 K CA 0.012 56.161 56.287 -0.229 0.000 0.981 10 K CB 0.822 33.082 32.500 -0.401 0.000 0.933 10 K HN -0.053 nan 8.250 nan 0.000 0.477 11 K N 1.824 122.065 120.400 -0.266 0.000 2.211 11 K HA 0.342 4.662 4.320 -0.000 0.000 0.237 11 K C -0.130 176.231 176.600 -0.398 0.000 1.002 11 K CA -0.651 55.538 56.287 -0.164 0.000 0.885 11 K CB 0.571 33.126 32.500 0.090 0.000 1.136 11 K HN 0.470 nan 8.250 nan 0.000 0.448 12 Y N 0.694 121.125 120.300 0.219 0.000 2.624 12 Y HA 0.136 4.686 4.550 -0.000 0.000 0.302 12 Y C 0.247 176.209 175.900 0.103 0.000 0.939 12 Y CA -0.472 57.723 58.100 0.158 0.000 1.116 12 Y CB 0.368 38.941 38.460 0.188 0.000 1.173 12 Y HN 0.549 nan 8.280 nan 0.000 0.631 13 E N -0.730 119.569 120.200 0.165 0.000 3.374 13 E HA -0.248 4.101 4.350 -0.000 0.000 0.319 13 E C -0.043 176.651 176.600 0.157 0.000 1.492 13 E CA 1.321 57.786 56.400 0.108 0.000 1.899 13 E CB -0.904 28.804 29.700 0.015 0.000 1.894 13 E HN 0.368 nan 8.360 nan 0.000 0.484 14 T N 1.934 116.554 114.554 0.110 0.000 2.905 14 T HA 0.186 4.536 4.350 -0.000 0.000 0.299 14 T C 1.522 176.325 174.700 0.173 0.000 1.024 14 T CA 1.311 63.483 62.100 0.119 0.000 1.151 14 T CB -0.211 68.708 68.868 0.085 0.000 0.987 14 T HN 0.423 nan 8.240 nan 0.000 0.535 15 L N 1.754 123.067 121.223 0.149 0.000 4.808 15 L HA -0.270 4.070 4.340 -0.000 0.000 0.396 15 L C 2.007 178.994 176.870 0.194 0.000 0.811 15 L CA 1.170 56.094 54.840 0.140 0.000 2.140 15 L CB -2.092 40.026 42.059 0.100 0.000 1.363 15 L HN 0.785 nan 8.230 nan 0.000 0.611 16 S N -1.077 114.780 115.700 0.262 0.000 2.653 16 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 16 S C 1.000 175.727 174.600 0.212 0.000 0.970 16 S CA 1.006 59.370 58.200 0.274 0.000 0.947 16 S CB -0.319 63.099 63.200 0.363 0.000 0.771 16 S HN 0.596 nan 8.310 nan 0.000 0.538 17 Y N 0.584 120.956 120.300 0.121 0.000 2.481 17 Y HA 0.519 5.069 4.550 -0.000 0.000 0.247 17 Y C 0.553 176.510 175.900 0.095 0.000 1.151 17 Y CA -0.608 57.560 58.100 0.113 0.000 1.238 17 Y CB 0.422 38.921 38.460 0.066 0.000 1.179 17 Y HN 0.241 nan 8.280 nan 0.000 0.524 18 L N 0.418 121.744 121.223 0.172 0.000 2.332 18 L HA 0.503 4.843 4.340 -0.000 0.000 0.269 18 L C -2.202 174.718 176.870 0.085 0.000 1.016 18 L CA -2.324 52.582 54.840 0.109 0.000 0.809 18 L CB 0.579 42.684 42.059 0.077 0.000 1.280 18 L HN -0.174 nan 8.230 nan 0.000 0.447 19 P HA 0.082 nan 4.420 nan 0.000 0.272 19 P C -1.271 176.054 177.300 0.041 0.000 1.223 19 P CA -0.429 62.700 63.100 0.047 0.000 0.784 19 P CB 0.218 31.939 31.700 0.036 0.000 0.923 20 D N 0.931 121.353 120.400 0.036 0.000 2.923 20 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 20 D C 0.013 176.328 176.300 0.025 0.000 1.099 20 D CA 0.811 54.830 54.000 0.031 0.000 0.807 20 D CB -0.212 40.599 40.800 0.018 0.000 1.155 20 D HN 0.218 nan 8.370 nan 0.000 0.524 21 L N 2.536 123.776 121.223 0.028 0.000 2.455 21 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 21 L C 1.095 177.974 176.870 0.015 0.000 1.174 21 L CA -0.449 54.398 54.840 0.012 0.000 0.869 21 L CB 0.249 42.309 42.059 0.001 0.000 1.130 21 L HN 0.428 nan 8.230 nan 0.000 0.474 22 S N 1.572 117.275 115.700 0.005 0.000 2.624 22 S HA 0.054 4.524 4.470 -0.000 0.000 0.263 22 S C 0.681 175.288 174.600 0.011 0.000 1.287 22 S CA -0.568 57.637 58.200 0.008 0.000 0.990 22 S CB 1.310 64.511 63.200 0.002 0.000 0.950 22 S HN 0.711 nan 8.310 nan 0.000 0.561 23 Q N -0.141 119.669 119.800 0.016 0.000 2.224 23 Q HA -0.141 4.199 4.340 -0.000 0.000 0.203 23 Q C 1.901 177.909 176.000 0.014 0.000 0.970 23 Q CA 1.554 57.370 55.803 0.022 0.000 0.865 23 Q CB -0.162 28.590 28.738 0.024 0.000 0.922 23 Q HN 0.824 nan 8.270 nan 0.000 0.445 24 E N 0.526 120.729 120.200 0.005 0.000 2.015 24 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 24 E C 1.799 178.391 176.600 -0.013 0.000 0.991 24 E CA 1.768 58.168 56.400 -0.000 0.000 0.802 24 E CB -0.198 29.501 29.700 -0.001 0.000 0.759 24 E HN 0.397 nan 8.360 nan 0.000 0.447 25 Q N 0.005 119.792 119.800 -0.022 0.000 2.077 25 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 25 Q C 2.467 178.417 176.000 -0.083 0.000 0.989 25 Q CA 1.814 57.588 55.803 -0.048 0.000 0.853 25 Q CB -0.359 28.354 28.738 -0.042 0.000 0.907 25 Q HN 0.395 nan 8.270 nan 0.000 0.418 26 L N 0.292 121.483 121.223 -0.053 0.000 2.083 26 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 26 L C 2.260 179.106 176.870 -0.039 0.000 1.083 26 L CA 0.859 55.662 54.840 -0.063 0.000 0.752 26 L CB -0.129 41.948 42.059 0.029 0.000 0.899 26 L HN 0.270 nan 8.230 nan 0.000 0.433 27 L N -0.726 120.497 121.223 -0.000 0.000 2.131 27 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 27 L C 2.710 179.587 176.870 0.011 0.000 1.092 27 L CA 1.607 56.460 54.840 0.022 0.000 0.759 27 L CB -0.187 41.885 42.059 0.022 0.000 0.903 27 L HN 0.337 nan 8.230 nan 0.000 0.435 28 S N -1.048 114.638 115.700 -0.023 0.000 2.423 28 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 28 S C 1.829 176.420 174.600 -0.014 0.000 1.014 28 S CA 1.174 59.362 58.200 -0.020 0.000 0.965 28 S CB -0.117 63.057 63.200 -0.043 0.000 0.785 28 S HN 0.426 nan 8.310 nan 0.000 0.495 29 E N 0.933 121.075 120.200 -0.098 0.000 2.016 29 E HA 0.012 4.362 4.350 -0.000 0.000 0.190 29 E C 2.182 178.857 176.600 0.125 0.000 0.985 29 E CA 1.200 57.509 56.400 -0.152 0.000 0.802 29 E CB -0.802 28.424 29.700 -0.789 0.000 0.762 29 E HN 0.334 nan 8.360 nan 0.000 0.448 30 V N 1.200 121.225 119.914 0.186 0.000 2.469 30 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 30 V C 2.172 178.365 176.094 0.165 0.000 1.064 30 V CA 1.924 64.373 62.300 0.248 0.000 1.066 30 V CB -0.477 31.469 31.823 0.205 0.000 0.667 30 V HN 0.264 nan 8.190 nan 0.000 0.461 31 E N -0.726 119.546 120.200 0.120 0.000 2.023 31 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 31 E C 2.137 178.790 176.600 0.088 0.000 1.003 31 E CA 1.939 58.389 56.400 0.084 0.000 0.809 31 E CB -0.311 29.425 29.700 0.060 0.000 0.755 31 E HN 0.715 nan 8.360 nan 0.000 0.449 32 Y N 1.270 121.563 120.300 -0.011 0.000 2.165 32 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 32 Y C 2.085 177.910 175.900 -0.126 0.000 1.155 32 Y CA 1.608 59.680 58.100 -0.047 0.000 1.164 32 Y CB -0.416 38.048 38.460 0.007 0.000 0.978 32 Y HN 0.166 nan 8.280 nan 0.000 0.513 33 L N 0.467 121.761 121.223 0.119 0.000 1.971 33 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 33 L C 2.096 178.865 176.870 -0.168 0.000 1.072 33 L CA 1.980 56.925 54.840 0.175 0.000 0.758 33 L CB -1.498 40.810 42.059 0.414 0.000 0.889 33 L HN 0.404 nan 8.230 nan 0.000 0.433 34 L N -0.300 120.888 121.223 -0.059 0.000 1.955 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 34 L C 2.765 179.502 176.870 -0.221 0.000 1.072 34 L CA 1.766 56.553 54.840 -0.088 0.000 0.755 34 L CB -0.823 41.236 42.059 -0.000 0.000 0.888 34 L HN 0.339 nan 8.230 nan 0.000 0.432 35 K N 0.622 120.883 120.400 -0.231 0.000 2.184 35 K HA -0.279 4.040 4.320 -0.000 0.000 0.210 35 K C 1.592 177.938 176.600 -0.423 0.000 1.048 35 K CA 2.341 58.467 56.287 -0.270 0.000 0.931 35 K CB -0.514 31.830 32.500 -0.259 0.000 0.718 35 K HN 0.445 nan 8.250 nan 0.000 0.465 36 N N -1.806 116.458 118.700 -0.728 0.000 2.395 36 N HA 0.018 4.758 4.740 -0.000 0.000 0.175 36 N C 0.932 175.969 175.510 -0.787 0.000 1.029 36 N CA 0.930 53.363 53.050 -1.028 0.000 0.897 36 N CB 0.473 37.620 38.487 -2.234 0.000 0.991 36 N HN 0.411 nan 8.380 nan 0.000 0.441 37 G N -1.339 107.148 108.800 -0.522 0.000 2.168 37 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.197 37 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.197 37 G C -0.688 174.270 174.900 0.096 0.000 0.997 37 G CA -0.660 44.345 45.100 -0.158 0.000 0.658 37 G HN 0.066 nan 8.290 nan 0.000 0.513 38 W N 0.746 122.059 121.300 0.021 0.000 2.190 38 W HA 0.564 5.224 4.660 -0.000 0.000 0.330 38 W C 0.576 177.137 176.519 0.070 0.000 1.299 38 W CA -1.188 56.187 57.345 0.051 0.000 1.215 38 W CB 0.507 29.976 29.460 0.015 0.000 1.147 38 W HN 0.051 nan 8.180 nan 0.000 0.563 39 V N 5.927 126.048 119.914 0.345 0.000 2.427 39 V HA 0.112 4.232 4.120 -0.000 0.000 0.268 39 V C -1.801 174.392 176.094 0.164 0.000 1.046 39 V CA -1.738 60.692 62.300 0.217 0.000 0.970 39 V CB 0.513 32.434 31.823 0.164 0.000 1.001 39 V HN 0.213 nan 8.190 nan 0.000 0.476 40 P HA 0.299 nan 4.420 nan 0.000 0.275 40 P C -0.594 176.730 177.300 0.041 0.000 1.227 40 P CA -0.190 62.944 63.100 0.058 0.000 0.781 40 P CB 0.814 32.563 31.700 0.083 0.000 0.906 41 C N 3.986 123.284 119.300 -0.004 0.000 2.898 41 C HA 0.725 5.185 4.460 -0.000 0.000 0.304 41 C C -1.350 173.682 174.990 0.070 0.000 1.237 41 C CA -0.450 58.617 59.018 0.082 0.000 1.529 41 C CB 0.670 28.562 27.740 0.254 0.000 2.021 41 C HN 0.427 nan 8.230 nan 0.000 0.474 42 L N 3.170 124.505 121.223 0.185 0.000 2.354 42 L HA 0.708 5.048 4.340 -0.000 0.000 0.269 42 L C -0.527 176.547 176.870 0.341 0.000 1.005 42 L CA 0.229 55.201 54.840 0.219 0.000 0.819 42 L CB 1.946 44.152 42.059 0.245 0.000 1.311 42 L HN 0.758 nan 8.230 nan 0.000 0.423 43 E N 2.504 122.923 120.200 0.365 0.000 2.331 43 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 43 E C -1.622 175.309 176.600 0.552 0.000 0.895 43 E CA -0.651 56.024 56.400 0.459 0.000 0.753 43 E CB 2.514 32.450 29.700 0.393 0.000 1.216 43 E HN 0.311 nan 8.360 nan 0.000 0.434 44 F N -0.399 119.664 119.950 0.188 0.000 2.603 44 F HA 0.843 5.370 4.527 -0.000 0.000 0.317 44 F C -0.975 174.605 175.800 -0.368 0.000 1.066 44 F CA -1.131 56.830 58.000 -0.065 0.000 0.941 44 F CB 1.931 40.900 39.000 -0.051 0.000 1.291 44 F HN 0.348 nan 8.300 nan 0.000 0.472 45 E N -0.036 119.682 120.200 -0.803 0.000 2.290 45 E HA 0.417 4.767 4.350 -0.000 0.000 0.274 45 E C -0.490 175.910 176.600 -0.334 0.000 0.889 45 E CA -0.210 55.629 56.400 -0.935 0.000 0.760 45 E CB 1.967 30.626 29.700 -1.735 0.000 1.206 45 E HN 0.800 nan 8.360 nan 0.000 0.419 46 T N 0.255 114.681 114.554 -0.214 0.000 3.010 46 T HA 0.321 4.671 4.350 -0.000 0.000 0.257 46 T C 0.884 175.597 174.700 0.023 0.000 1.020 46 T CA 0.196 62.294 62.100 -0.003 0.000 0.938 46 T CB 0.237 69.121 68.868 0.028 0.000 1.049 46 T HN 0.441 nan 8.240 nan 0.000 0.522 47 E N 0.040 120.190 120.200 -0.084 0.000 2.444 47 E HA 0.118 4.468 4.350 -0.000 0.000 0.209 47 E C -0.242 176.083 176.600 -0.458 0.000 0.806 47 E CA -0.172 56.104 56.400 -0.207 0.000 1.240 47 E CB 0.778 30.350 29.700 -0.213 0.000 1.238 47 E HN 0.472 nan 8.360 nan 0.000 0.591 48 H N -0.350 118.653 119.070 -0.111 0.000 2.423 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.237 48 H C 0.724 175.893 175.328 -0.265 0.000 1.391 48 H CA 0.180 56.173 56.048 -0.091 0.000 1.453 48 H CB 1.142 30.982 29.762 0.130 0.000 1.484 48 H HN 0.254 nan 8.280 nan 0.000 0.505 49 G N 1.333 109.752 108.800 -0.634 0.000 2.499 49 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.221 49 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.221 49 G C 0.191 174.368 174.900 -1.205 0.000 1.109 49 G CA 0.800 44.910 45.100 -1.650 0.000 0.749 49 G HN 0.232 nan 8.290 nan 0.000 0.568 50 F N -1.615 118.273 119.950 -0.102 0.000 2.613 50 F HA 0.498 5.025 4.527 -0.000 0.000 0.314 50 F C 0.270 176.138 175.800 0.113 0.000 1.075 50 F CA -1.663 56.316 58.000 -0.034 0.000 0.945 50 F CB 1.377 40.322 39.000 -0.092 0.000 1.310 50 F HN 0.005 nan 8.300 nan 0.000 0.467 51 V N 0.391 120.431 119.914 0.210 0.000 2.999 51 V HA 0.316 4.436 4.120 -0.000 0.000 0.307 51 V C -0.936 175.331 176.094 0.288 0.000 1.084 51 V CA -0.250 62.128 62.300 0.131 0.000 1.155 51 V CB -0.087 31.695 31.823 -0.068 0.000 0.975 51 V HN 0.779 nan 8.190 nan 0.000 0.490 52 Y N 1.069 121.433 120.300 0.107 0.000 2.805 52 Y HA 0.843 5.393 4.550 -0.000 0.000 0.323 52 Y C -0.061 175.936 175.900 0.161 0.000 1.279 52 Y CA -1.999 56.175 58.100 0.123 0.000 1.103 52 Y CB 1.633 40.147 38.460 0.090 0.000 1.324 52 Y HN 0.514 nan 8.280 nan 0.000 0.498 53 R N 0.771 121.439 120.500 0.281 0.000 2.655 53 R HA 0.165 4.505 4.340 -0.000 0.000 0.261 53 R C 0.184 176.598 176.300 0.190 0.000 1.624 53 R CA -0.273 55.934 56.100 0.177 0.000 1.655 53 R CB 1.098 31.478 30.300 0.134 0.000 1.356 53 R HN 0.826 nan 8.270 nan 0.000 0.684 54 E N 1.117 121.465 120.200 0.247 0.000 2.045 54 E HA -0.027 4.323 4.350 -0.000 0.000 0.190 54 E C 0.638 177.299 176.600 0.102 0.000 0.968 54 E CA 1.093 57.622 56.400 0.215 0.000 0.813 54 E CB 0.370 30.286 29.700 0.359 0.000 0.780 54 E HN 0.395 nan 8.360 nan 0.000 0.455 55 N N 0.279 119.031 118.700 0.087 0.000 2.396 55 N HA -0.080 4.659 4.740 -0.000 0.000 0.180 55 N C 0.140 175.508 175.510 -0.236 0.000 1.028 55 N CA 0.577 53.605 53.050 -0.037 0.000 0.893 55 N CB 0.167 38.662 38.487 0.014 0.000 0.967 55 N HN 0.024 nan 8.380 nan 0.000 0.440 56 N N -1.228 117.269 118.700 -0.340 0.000 3.185 56 N HA 0.196 4.936 4.740 -0.000 0.000 0.238 56 N C -1.604 173.749 175.510 -0.262 0.000 1.451 56 N CA -0.588 52.177 53.050 -0.475 0.000 0.888 56 N CB 1.022 38.880 38.487 -1.048 0.000 1.413 56 N HN -0.253 nan 8.380 nan 0.000 0.511 57 K N -0.001 120.277 120.400 -0.203 0.000 2.644 57 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 57 K C -0.356 176.167 176.600 -0.129 0.000 1.113 57 K CA -0.340 55.873 56.287 -0.124 0.000 1.073 57 K CB 0.656 33.108 32.500 -0.080 0.000 0.811 57 K HN 0.586 nan 8.250 nan 0.000 0.508 58 S N 1.186 116.804 115.700 -0.137 0.000 2.606 58 S HA 0.247 4.717 4.470 -0.000 0.000 0.257 58 S C -2.439 172.108 174.600 -0.089 0.000 1.327 58 S CA -1.083 57.062 58.200 -0.092 0.000 0.984 58 S CB -0.033 63.118 63.200 -0.082 0.000 0.941 58 S HN -0.122 nan 8.310 nan 0.000 0.576 59 P HA 0.257 nan 4.420 nan 0.000 0.265 59 P C 1.075 178.332 177.300 -0.071 0.000 1.193 59 P CA 1.252 64.311 63.100 -0.069 0.000 0.765 59 P CB -0.027 31.653 31.700 -0.034 0.000 0.823 60 G N 1.146 109.879 108.800 -0.111 0.000 2.212 60 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.266 60 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.266 60 G C -0.170 174.659 174.900 -0.119 0.000 0.978 60 G CA -0.046 45.020 45.100 -0.058 0.000 0.632 60 G HN 0.580 nan 8.290 nan 0.000 0.537 61 Y N 0.701 120.791 120.300 -0.349 0.000 2.326 61 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 61 Y C -0.500 175.079 175.900 -0.535 0.000 1.023 61 Y CA -1.274 56.652 58.100 -0.291 0.000 1.143 61 Y CB 0.658 38.995 38.460 -0.205 0.000 1.183 61 Y HN 0.151 nan 8.280 nan 0.000 0.485 62 Y N 3.876 123.927 120.300 -0.415 0.000 2.441 62 Y HA 0.271 4.821 4.550 -0.000 0.000 0.334 62 Y C -0.453 175.119 175.900 -0.546 0.000 1.061 62 Y CA -1.377 56.551 58.100 -0.288 0.000 1.032 62 Y CB 1.455 39.776 38.460 -0.232 0.000 1.266 62 Y HN 0.554 nan 8.280 nan 0.000 0.441 63 D N 0.990 121.192 120.400 -0.330 0.000 2.294 63 D HA 0.451 5.090 4.640 -0.000 0.000 0.250 63 D C 0.885 176.771 176.300 -0.691 0.000 1.058 63 D CA 0.889 54.505 54.000 -0.640 0.000 0.950 63 D CB 1.792 42.082 40.800 -0.851 0.000 1.158 63 D HN 0.905 nan 8.370 nan 0.000 0.453 64 G N 0.955 109.453 108.800 -0.504 0.000 2.141 64 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.231 64 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.231 64 G C 1.087 175.961 174.900 -0.044 0.000 0.984 64 G CA 0.310 45.334 45.100 -0.127 0.000 0.660 64 G HN 0.479 nan 8.290 nan 0.000 0.525 65 R N -1.130 119.260 120.500 -0.183 0.000 2.057 65 R HA 0.212 4.552 4.340 -0.000 0.000 0.224 65 R C 0.772 176.923 176.300 -0.249 0.000 1.136 65 R CA 0.711 56.627 56.100 -0.305 0.000 0.968 65 R CB -0.082 29.944 30.300 -0.458 0.000 0.863 65 R HN 0.363 nan 8.270 nan 0.000 0.433 66 Y N -0.404 119.870 120.300 -0.043 0.000 2.425 66 Y HA -0.042 4.508 4.550 -0.000 0.000 0.331 66 Y C 0.194 176.242 175.900 0.247 0.000 1.157 66 Y CA -0.170 57.951 58.100 0.035 0.000 1.372 66 Y CB 0.289 38.758 38.460 0.013 0.000 1.253 66 Y HN 0.028 nan 8.280 nan 0.000 0.536 67 W N 0.298 121.659 121.300 0.102 0.000 2.894 67 W HA 0.457 5.117 4.660 -0.000 0.000 0.345 67 W C -0.521 175.942 176.519 -0.094 0.000 1.152 67 W CA -1.374 55.950 57.345 -0.036 0.000 1.089 67 W CB 0.880 30.311 29.460 -0.048 0.000 1.454 67 W HN 0.166 nan 8.180 nan 0.000 0.589 68 T N 2.479 116.946 114.554 -0.145 0.000 2.817 68 T HA 0.272 4.622 4.350 -0.000 0.000 0.293 68 T C 0.080 174.765 174.700 -0.025 0.000 0.964 68 T CA -0.451 61.489 62.100 -0.266 0.000 1.085 68 T CB 0.332 68.752 68.868 -0.746 0.000 0.921 68 T HN 0.241 nan 8.240 nan 0.000 0.502 69 M N 4.551 124.224 119.600 0.121 0.000 2.217 69 M HA 0.162 4.642 4.480 -0.000 0.000 0.352 69 M C -0.349 176.191 176.300 0.401 0.000 1.376 69 M CA -0.329 55.120 55.300 0.250 0.000 1.107 69 M CB 0.423 33.116 32.600 0.156 0.000 1.723 69 M HN 0.686 nan 8.290 nan 0.000 0.461 70 W N 8.937 130.427 121.300 0.317 0.000 2.387 70 W HA 0.200 4.860 4.660 -0.000 0.000 0.310 70 W C -0.087 176.518 176.519 0.143 0.000 1.181 70 W CA -0.285 57.219 57.345 0.265 0.000 1.333 70 W CB 0.386 29.947 29.460 0.168 0.000 1.286 70 W HN 0.897 nan 8.180 nan 0.000 0.455 71 K N 1.339 121.444 120.400 -0.492 0.000 1.692 71 K HA -0.333 3.987 4.320 -0.000 0.000 0.132 71 K C -0.653 175.897 176.600 -0.084 0.000 1.028 71 K CA 1.363 57.432 56.287 -0.364 0.000 0.304 71 K CB -1.396 30.865 32.500 -0.399 0.000 0.686 71 K HN 0.399 nan 8.250 nan 0.000 0.815 72 L N 1.107 122.320 121.223 -0.017 0.000 2.327 72 L HA 0.471 4.811 4.340 -0.000 0.000 0.258 72 L C -2.442 174.440 176.870 0.021 0.000 1.024 72 L CA -1.979 52.882 54.840 0.034 0.000 0.825 72 L CB 1.599 43.697 42.059 0.066 0.000 1.386 72 L HN 0.353 nan 8.230 nan 0.000 0.417 73 P HA 0.133 nan 4.420 nan 0.000 0.271 73 P C -0.785 176.324 177.300 -0.320 0.000 1.226 73 P CA -0.176 62.790 63.100 -0.223 0.000 0.765 73 P CB 0.200 31.643 31.700 -0.427 0.000 0.835 74 M N 2.140 121.673 119.600 -0.112 0.000 2.974 74 M HA 0.321 4.801 4.480 -0.000 0.000 0.301 74 M C -0.990 175.317 176.300 0.011 0.000 1.409 74 M CA -0.302 54.994 55.300 -0.007 0.000 1.515 74 M CB -0.900 31.740 32.600 0.067 0.000 1.163 74 M HN -0.087 nan 8.290 nan 0.000 0.520 75 F N 1.738 121.750 119.950 0.103 0.000 2.545 75 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 75 F C 1.785 177.627 175.800 0.071 0.000 1.163 75 F CA 1.667 59.720 58.000 0.087 0.000 1.331 75 F CB 0.099 39.134 39.000 0.058 0.000 1.138 75 F HN 0.885 nan 8.300 nan 0.000 0.602 76 G N 0.082 109.041 108.800 0.266 0.000 2.300 76 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.267 76 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.267 76 G C 0.552 175.521 174.900 0.116 0.000 0.980 76 G CA 0.312 45.507 45.100 0.159 0.000 0.635 76 G HN 1.055 nan 8.290 nan 0.000 0.552 77 C N 1.481 120.850 119.300 0.114 0.000 2.676 77 C HA 0.661 5.121 4.460 -0.000 0.000 0.416 77 C C 1.810 176.843 174.990 0.072 0.000 1.299 77 C CA 1.351 60.421 59.018 0.087 0.000 2.048 77 C CB 0.608 28.401 27.740 0.088 0.000 2.713 77 C HN 0.949 nan 8.230 nan 0.000 0.624 78 T N -0.146 114.443 114.554 0.058 0.000 3.130 78 T HA 0.173 4.523 4.350 -0.000 0.000 0.288 78 T C -0.418 174.306 174.700 0.040 0.000 0.936 78 T CA -0.004 62.122 62.100 0.044 0.000 0.897 78 T CB -0.331 68.557 68.868 0.033 0.000 1.178 78 T HN 0.749 nan 8.240 nan 0.000 0.543 79 D N 1.842 122.270 120.400 0.047 0.000 2.441 79 D HA 0.648 5.287 4.640 -0.000 0.000 0.221 79 D C 1.492 177.824 176.300 0.052 0.000 1.156 79 D CA -0.068 53.959 54.000 0.044 0.000 0.896 79 D CB 0.866 41.691 40.800 0.041 0.000 1.028 79 D HN 0.209 nan 8.370 nan 0.000 0.509 80 A N 2.754 125.605 122.820 0.051 0.000 1.958 80 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 80 A C 2.097 179.718 177.584 0.063 0.000 1.178 80 A CA 2.395 54.470 52.037 0.064 0.000 0.642 80 A CB -0.947 18.089 19.000 0.060 0.000 0.816 80 A HN 0.629 nan 8.150 nan 0.000 0.453 81 T N -0.625 113.959 114.554 0.049 0.000 2.833 81 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 81 T C 1.970 176.697 174.700 0.046 0.000 1.054 81 T CA 1.407 63.534 62.100 0.044 0.000 1.135 81 T CB -0.448 68.439 68.868 0.033 0.000 0.869 81 T HN 0.779 nan 8.240 nan 0.000 0.466 82 Q N 1.937 121.767 119.800 0.050 0.000 2.050 82 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 82 Q C 2.509 178.548 176.000 0.064 0.000 0.980 82 Q CA 2.051 57.887 55.803 0.055 0.000 0.840 82 Q CB -0.815 27.957 28.738 0.057 0.000 0.898 82 Q HN 0.544 nan 8.270 nan 0.000 0.424 83 V N 0.237 120.195 119.914 0.073 0.000 2.343 83 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 83 V C 2.419 178.550 176.094 0.061 0.000 1.051 83 V CA 1.783 64.131 62.300 0.080 0.000 1.036 83 V CB -0.756 31.123 31.823 0.093 0.000 0.654 83 V HN 0.443 nan 8.190 nan 0.000 0.451 84 L N 0.272 121.531 121.223 0.061 0.000 2.042 84 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 84 L C 2.816 179.693 176.870 0.012 0.000 1.076 84 L CA 1.996 56.864 54.840 0.047 0.000 0.749 84 L CB -0.785 41.306 42.059 0.054 0.000 0.893 84 L HN 0.498 nan 8.230 nan 0.000 0.432 85 A N -0.330 122.501 122.820 0.018 0.000 1.884 85 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 85 A C 2.095 179.667 177.584 -0.021 0.000 1.197 85 A CA 2.084 54.125 52.037 0.006 0.000 0.637 85 A CB -0.710 18.308 19.000 0.029 0.000 0.827 85 A HN 0.495 nan 8.150 nan 0.000 0.450 86 E N -0.286 119.915 120.200 0.001 0.000 2.065 86 E HA -0.175 4.175 4.350 -0.000 0.000 0.201 86 E C 2.249 178.711 176.600 -0.230 0.000 1.016 86 E CA 1.519 57.907 56.400 -0.020 0.000 0.818 86 E CB -0.905 28.842 29.700 0.078 0.000 0.749 86 E HN 0.397 nan 8.360 nan 0.000 0.453 87 V N 0.928 120.733 119.914 -0.182 0.000 2.282 87 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 87 V C 2.428 178.329 176.094 -0.322 0.000 1.057 87 V CA 2.183 64.332 62.300 -0.252 0.000 1.032 87 V CB -1.300 30.461 31.823 -0.104 0.000 0.645 87 V HN 0.373 nan 8.190 nan 0.000 0.447 88 G N -0.086 108.590 108.800 -0.207 0.000 2.459 88 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.217 88 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.217 88 G C 1.469 176.224 174.900 -0.242 0.000 1.183 88 G CA 1.169 46.156 45.100 -0.187 0.000 0.776 88 G HN 0.586 nan 8.290 nan 0.000 0.552 89 E N 1.122 121.197 120.200 -0.208 0.000 2.097 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 89 E C 2.507 178.881 176.600 -0.377 0.000 1.000 89 E CA 1.874 58.168 56.400 -0.178 0.000 0.804 89 E CB -0.583 29.098 29.700 -0.032 0.000 0.740 89 E HN 0.335 nan 8.360 nan 0.000 0.454 90 A N 1.054 123.432 122.820 -0.736 0.000 1.975 90 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 90 A C 1.943 179.130 177.584 -0.662 0.000 1.170 90 A CA 1.334 52.736 52.037 -1.057 0.000 0.656 90 A CB -0.467 17.504 19.000 -1.716 0.000 0.821 90 A HN 0.366 nan 8.150 nan 0.000 0.449 91 K N 0.598 120.605 120.400 -0.655 0.000 2.280 91 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 91 K C 0.899 177.263 176.600 -0.393 0.000 1.047 91 K CA 0.913 56.776 56.287 -0.707 0.000 0.942 91 K CB -0.386 31.486 32.500 -1.046 0.000 0.739 91 K HN 0.368 nan 8.250 nan 0.000 0.457 92 K N 1.030 121.232 120.400 -0.331 0.000 2.349 92 K HA 0.167 4.487 4.320 -0.000 0.000 0.288 92 K C 0.216 176.661 176.600 -0.259 0.000 1.058 92 K CA 0.871 57.025 56.287 -0.223 0.000 0.953 92 K CB 0.812 33.210 32.500 -0.169 0.000 0.997 92 K HN 0.234 nan 8.250 nan 0.000 0.477 93 A N 4.469 127.125 122.820 -0.273 0.000 1.567 93 A HA -0.223 4.097 4.320 -0.000 0.000 0.210 93 A C -0.595 176.584 177.584 -0.674 0.000 0.582 93 A CA 0.600 52.351 52.037 -0.476 0.000 1.171 93 A CB -1.734 17.009 19.000 -0.428 0.000 1.436 93 A HN 0.705 nan 8.150 nan 0.000 0.715 94 Y N -0.065 120.118 120.300 -0.196 0.000 2.562 94 Y HA 0.445 4.995 4.550 -0.000 0.000 0.363 94 Y C -2.070 173.748 175.900 -0.136 0.000 0.991 94 Y CA -1.333 56.692 58.100 -0.126 0.000 1.121 94 Y CB 0.750 39.147 38.460 -0.105 0.000 1.159 94 Y HN 0.239 nan 8.280 nan 0.000 0.651 95 P HA -0.183 nan 4.420 nan 0.000 0.218 95 P C 0.786 178.156 177.300 0.118 0.000 1.148 95 P CA 1.514 64.627 63.100 0.021 0.000 0.822 95 P CB 0.339 32.037 31.700 -0.003 0.000 0.784 96 Q N -1.363 118.489 119.800 0.087 0.000 2.320 96 Q HA 0.358 4.698 4.340 -0.000 0.000 0.201 96 Q C 0.694 176.682 176.000 -0.021 0.000 0.910 96 Q CA -0.182 55.630 55.803 0.015 0.000 0.946 96 Q CB -0.867 27.884 28.738 0.021 0.000 1.062 96 Q HN 0.060 nan 8.270 nan 0.000 0.503 97 A N 0.216 123.098 122.820 0.103 0.000 2.259 97 A HA 0.494 4.814 4.320 -0.000 0.000 0.278 97 A C -0.720 176.903 177.584 0.064 0.000 1.107 97 A CA -0.480 51.629 52.037 0.121 0.000 0.828 97 A CB 0.463 19.608 19.000 0.243 0.000 1.111 97 A HN 0.420 nan 8.150 nan 0.000 0.498 98 W N -0.009 121.232 121.300 -0.097 0.000 2.606 98 W HA 0.600 5.260 4.660 -0.000 0.000 0.332 98 W C -0.960 175.588 176.519 0.047 0.000 1.052 98 W CA -0.186 57.110 57.345 -0.083 0.000 1.223 98 W CB 1.619 30.962 29.460 -0.195 0.000 1.383 98 W HN 0.408 nan 8.180 nan 0.000 0.524 99 I N 3.335 124.164 120.570 0.433 0.000 2.608 99 I HA 0.500 4.670 4.170 -0.000 0.000 0.295 99 I C -0.005 176.320 176.117 0.347 0.000 1.049 99 I CA -1.040 60.466 61.300 0.345 0.000 1.063 99 I CB 2.561 40.648 38.000 0.144 0.000 1.248 99 I HN 0.244 nan 8.210 nan 0.000 0.424 100 R N 6.421 127.117 120.500 0.327 0.000 2.837 100 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 100 R C -2.073 174.194 176.300 -0.056 0.000 0.993 100 R CA -0.630 55.538 56.100 0.114 0.000 0.931 100 R CB 2.420 32.851 30.300 0.218 0.000 1.206 100 R HN 0.651 nan 8.270 nan 0.000 0.474 101 I N 5.159 125.524 120.570 -0.341 0.000 2.433 101 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 101 I C 0.111 175.922 176.117 -0.510 0.000 1.001 101 I CA -1.077 59.974 61.300 -0.414 0.000 1.119 101 I CB 1.897 39.548 38.000 -0.582 0.000 1.289 101 I HN 0.580 nan 8.210 nan 0.000 0.438 102 I N 1.799 122.158 120.570 -0.352 0.000 2.892 102 I HA 0.869 5.039 4.170 -0.000 0.000 0.306 102 I C -0.282 175.593 176.117 -0.403 0.000 1.078 102 I CA -0.797 60.263 61.300 -0.400 0.000 1.032 102 I CB 2.350 40.066 38.000 -0.474 0.000 1.229 102 I HN 0.561 nan 8.210 nan 0.000 0.435 103 G N 3.736 112.289 108.800 -0.411 0.000 2.660 103 G HA2 0.607 4.567 3.960 -0.000 0.000 0.305 103 G HA3 0.607 4.567 3.960 -0.000 0.000 0.305 103 G C -1.250 173.375 174.900 -0.459 0.000 1.329 103 G CA -0.334 44.593 45.100 -0.287 0.000 1.000 103 G HN 0.412 nan 8.290 nan 0.000 0.514 104 F N 1.670 121.598 119.950 -0.038 0.000 2.438 104 F HA 0.230 4.757 4.527 -0.000 0.000 0.356 104 F C 0.651 176.437 175.800 -0.025 0.000 1.099 104 F CA -1.027 56.934 58.000 -0.065 0.000 1.185 104 F CB 1.645 40.640 39.000 -0.008 0.000 1.115 104 F HN 0.336 nan 8.300 nan 0.000 0.526 105 D N 3.172 123.617 120.400 0.076 0.000 2.494 105 D HA 0.030 4.670 4.640 -0.000 0.000 0.217 105 D C 0.968 177.374 176.300 0.178 0.000 1.153 105 D CA -0.382 53.702 54.000 0.139 0.000 0.954 105 D CB -0.226 40.586 40.800 0.020 0.000 1.034 105 D HN 0.559 nan 8.370 nan 0.000 0.518 106 N N 1.888 120.710 118.700 0.204 0.000 2.588 106 N HA -0.185 4.554 4.740 -0.000 0.000 0.190 106 N C 1.086 176.657 175.510 0.101 0.000 1.094 106 N CA 0.908 54.043 53.050 0.142 0.000 0.921 106 N CB 0.029 38.613 38.487 0.160 0.000 0.959 106 N HN 0.215 nan 8.380 nan 0.000 0.448 107 V N -0.197 119.781 119.914 0.107 0.000 2.446 107 V HA 0.022 4.142 4.120 -0.000 0.000 0.244 107 V C 2.248 178.380 176.094 0.063 0.000 1.039 107 V CA 1.342 63.690 62.300 0.080 0.000 1.045 107 V CB -0.420 31.456 31.823 0.088 0.000 0.681 107 V HN 0.279 nan 8.190 nan 0.000 0.459 108 R N -0.795 119.745 120.500 0.068 0.000 2.265 108 R HA 0.182 4.522 4.340 -0.000 0.000 0.194 108 R C 0.522 176.844 176.300 0.038 0.000 0.931 108 R CA -0.016 56.111 56.100 0.046 0.000 1.032 108 R CB 0.091 30.413 30.300 0.037 0.000 0.980 108 R HN 0.424 nan 8.270 nan 0.000 0.497 109 Q N 0.520 120.352 119.800 0.054 0.000 2.463 109 Q HA -0.133 4.207 4.340 -0.000 0.000 0.299 109 Q C -0.969 175.063 176.000 0.053 0.000 1.353 109 Q CA 0.682 56.520 55.803 0.059 0.000 0.828 109 Q CB -1.143 27.619 28.738 0.040 0.000 1.157 109 Q HN 0.282 nan 8.270 nan 0.000 0.436 110 V N -2.810 117.122 119.914 0.030 0.000 3.001 110 V HA 0.578 4.698 4.120 -0.000 0.000 0.314 110 V C -0.396 175.664 176.094 -0.057 0.000 1.099 110 V CA -0.943 61.346 62.300 -0.019 0.000 0.989 110 V CB 2.251 34.035 31.823 -0.064 0.000 1.040 110 V HN 0.239 nan 8.190 nan 0.000 0.434 111 Q N 1.513 121.246 119.800 -0.113 0.000 2.314 111 Q HA 0.347 4.687 4.340 -0.000 0.000 0.257 111 Q C 0.209 176.005 176.000 -0.339 0.000 0.975 111 Q CA -0.393 55.255 55.803 -0.257 0.000 0.933 111 Q CB 1.400 29.976 28.738 -0.270 0.000 1.195 111 Q HN 0.937 nan 8.270 nan 0.000 0.426 112 C N 3.423 122.384 119.300 -0.564 0.000 2.594 112 C HA 0.314 4.774 4.460 -0.000 0.000 0.265 112 C C 0.775 175.413 174.990 -0.587 0.000 1.351 112 C CA 0.050 58.577 59.018 -0.818 0.000 1.744 112 C CB -0.549 26.108 27.740 -1.806 0.000 1.890 112 C HN 0.757 nan 8.230 nan 0.000 0.551 113 I N -1.213 119.130 120.570 -0.378 0.000 2.947 113 I HA 0.509 4.679 4.170 -0.000 0.000 0.301 113 I C -1.398 174.652 176.117 -0.112 0.000 1.453 113 I CA 0.150 61.397 61.300 -0.090 0.000 0.984 113 I CB 1.910 40.013 38.000 0.172 0.000 1.333 113 I HN -0.082 nan 8.210 nan 0.000 0.475 114 S N 4.647 120.346 115.700 -0.001 0.000 2.583 114 S HA 0.732 5.202 4.470 -0.000 0.000 0.294 114 S C -1.781 172.818 174.600 -0.002 0.000 1.121 114 S CA -0.506 57.598 58.200 -0.161 0.000 0.910 114 S CB 0.785 63.867 63.200 -0.196 0.000 1.102 114 S HN 0.790 nan 8.310 nan 0.000 0.451 115 F N 2.150 122.101 119.950 0.001 0.000 2.678 115 F HA 0.665 5.192 4.527 -0.000 0.000 0.308 115 F C -1.110 174.726 175.800 0.061 0.000 1.118 115 F CA -1.262 56.762 58.000 0.039 0.000 0.959 115 F CB 0.747 39.776 39.000 0.049 0.000 1.305 115 F HN 0.526 nan 8.300 nan 0.000 0.443 116 I N 2.395 123.094 120.570 0.216 0.000 2.441 116 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 116 I C 0.721 176.962 176.117 0.206 0.000 1.049 116 I CA -0.216 61.168 61.300 0.140 0.000 1.381 116 I CB 1.806 39.856 38.000 0.082 0.000 1.409 116 I HN 0.953 nan 8.210 nan 0.000 0.523 117 A N 6.943 129.864 122.820 0.168 0.000 2.169 117 A HA 0.092 4.412 4.320 -0.000 0.000 0.210 117 A C -0.040 177.681 177.584 0.228 0.000 1.168 117 A CA 0.455 52.618 52.037 0.211 0.000 0.813 117 A CB 0.104 19.189 19.000 0.142 0.000 0.861 117 A HN 0.740 nan 8.150 nan 0.000 0.481 118 Y N 0.030 120.342 120.300 0.020 0.000 2.294 118 Y HA 0.390 4.940 4.550 -0.000 0.000 0.316 118 Y C -1.470 174.372 175.900 -0.097 0.000 1.265 118 Y CA -1.202 56.873 58.100 -0.041 0.000 1.149 118 Y CB 0.563 38.989 38.460 -0.057 0.000 1.293 118 Y HN 0.091 nan 8.280 nan 0.000 0.416 119 K N 7.512 127.493 120.400 -0.699 0.000 2.123 119 K HA 0.590 4.910 4.320 -0.000 0.000 0.259 119 K C -2.775 173.178 176.600 -1.078 0.000 0.960 119 K CA -1.935 53.896 56.287 -0.760 0.000 0.872 119 K CB 1.579 33.795 32.500 -0.473 0.000 1.079 119 K HN 0.325 nan 8.250 nan 0.000 0.440 120 P HA 0.017 nan 4.420 nan 0.000 0.277 120 P C -0.648 176.436 177.300 -0.360 0.000 1.271 120 P CA -0.386 62.333 63.100 -0.634 0.000 0.795 120 P CB 0.451 31.776 31.700 -0.626 0.000 1.101 121 E N -0.224 119.853 120.200 -0.205 0.000 2.606 121 E HA 0.159 4.509 4.350 -0.000 0.000 0.248 121 E C 0.705 177.245 176.600 -0.100 0.000 1.005 121 E CA 0.985 57.312 56.400 -0.122 0.000 0.946 121 E CB -0.720 28.931 29.700 -0.081 0.000 0.928 121 E HN 0.803 nan 8.360 nan 0.000 0.494 122 G N 3.423 112.142 108.800 -0.134 0.000 2.303 122 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 122 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 122 G C -0.844 173.768 174.900 -0.479 0.000 1.106 122 G CA -0.002 44.950 45.100 -0.247 0.000 0.900 122 G HN 0.493 nan 8.290 nan 0.000 0.495 123 Y N 0.000 120.307 120.300 0.011 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.194 58.100 0.156 0.000 1.940 123 Y CB 0.000 38.629 38.460 0.282 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758