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 2uxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADFEVHMLNK GKDGAMVFEP ASLKVAPGDT VTFIPTDKGH NVETIKGMIP DATA SEQUENCE DGAEAFKSKI NENYKVTFTA PGVYGVKCTP HPFMVGVVQV GDAPANLEAV DATA SEQUENCE KGAKNPKKAQ ERLDAALAAL GN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.410 177.584 -0.289 0.000 1.274 1 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 1 A CB 0.000 18.831 19.000 -0.281 0.000 0.831 2 D N 0.685 120.815 120.400 -0.451 0.000 2.362 2 D HA 0.745 5.385 4.640 0.000 0.000 0.247 2 D C -1.168 174.773 176.300 -0.599 0.000 1.050 2 D CA 0.385 54.183 54.000 -0.337 0.000 0.839 2 D CB 1.471 42.158 40.800 -0.189 0.000 1.283 2 D HN 0.292 nan 8.370 nan 0.000 0.477 3 F N 0.332 120.218 119.950 -0.107 0.000 2.577 3 F HA 0.349 4.876 4.527 0.000 0.000 0.318 3 F C 0.556 176.247 175.800 -0.183 0.000 1.065 3 F CA -0.883 57.038 58.000 -0.132 0.000 0.929 3 F CB 1.996 40.900 39.000 -0.160 0.000 1.237 3 F HN 0.005 nan 8.300 nan 0.000 0.468 4 E N 1.166 121.375 120.200 0.016 0.000 2.199 4 E HA 0.634 4.984 4.350 0.000 0.000 0.269 4 E C -1.467 175.032 176.600 -0.169 0.000 0.899 4 E CA -0.895 55.420 56.400 -0.141 0.000 0.772 4 E CB 2.858 32.486 29.700 -0.119 0.000 1.155 4 E HN 0.235 nan 8.360 nan 0.000 0.408 5 V N 3.670 123.400 119.914 -0.306 0.000 2.448 5 V HA 0.225 4.345 4.120 0.000 0.000 0.295 5 V C -0.399 175.627 176.094 -0.114 0.000 1.025 5 V CA -0.782 61.438 62.300 -0.133 0.000 0.859 5 V CB 1.293 33.020 31.823 -0.160 0.000 0.988 5 V HN 0.672 nan 8.190 nan 0.000 0.431 6 H N 4.770 123.927 119.070 0.146 0.000 2.472 6 H HA 0.535 5.091 4.556 0.000 0.000 0.335 6 H C -0.607 174.794 175.328 0.122 0.000 1.136 6 H CA -0.527 55.600 56.048 0.132 0.000 1.264 6 H CB 1.818 31.619 29.762 0.065 0.000 1.486 6 H HN 0.477 nan 8.280 nan 0.000 0.517 7 M N 3.611 123.288 119.600 0.130 0.000 2.088 7 M HA 0.313 4.793 4.480 0.000 0.000 0.346 7 M C -0.825 175.264 176.300 -0.352 0.000 1.111 7 M CA -0.255 54.912 55.300 -0.222 0.000 1.017 7 M CB 0.953 33.407 32.600 -0.243 0.000 1.568 7 M HN 0.182 nan 8.290 nan 0.000 0.445 8 L N 2.347 123.324 121.223 -0.410 0.000 2.354 8 L HA 0.503 4.843 4.340 0.000 0.000 0.269 8 L C 0.868 177.602 176.870 -0.226 0.000 1.005 8 L CA -0.761 53.941 54.840 -0.230 0.000 0.819 8 L CB 1.717 43.723 42.059 -0.088 0.000 1.311 8 L HN 0.576 nan 8.230 nan 0.000 0.423 9 N N 0.620 119.315 118.700 -0.008 0.000 2.309 9 N HA -0.048 4.692 4.740 0.000 0.000 0.182 9 N C -0.034 175.457 175.510 -0.032 0.000 1.018 9 N CA 1.036 54.107 53.050 0.034 0.000 0.876 9 N CB 0.134 38.659 38.487 0.063 0.000 0.972 9 N HN 0.438 nan 8.380 nan 0.000 0.434 10 K N -0.316 120.066 120.400 -0.029 0.000 2.482 10 K HA 0.566 4.886 4.320 0.000 0.000 0.251 10 K C -0.651 175.939 176.600 -0.017 0.000 0.936 10 K CA -0.617 55.658 56.287 -0.021 0.000 0.791 10 K CB 1.901 34.395 32.500 -0.010 0.000 1.213 10 K HN 0.049 nan 8.250 nan 0.000 0.428 11 G N 1.571 110.367 108.800 -0.006 0.000 3.042 11 G HA2 0.228 4.188 3.960 0.000 0.000 0.278 11 G HA3 0.228 4.188 3.960 0.000 0.000 0.278 11 G C -0.306 174.600 174.900 0.010 0.000 1.371 11 G CA -0.545 44.557 45.100 0.004 0.000 1.009 11 G HN 0.477 nan 8.290 nan 0.000 0.523 12 K N -0.194 120.214 120.400 0.014 0.000 2.283 12 K HA 0.038 4.358 4.320 0.000 0.000 0.202 12 K C 1.661 178.270 176.600 0.014 0.000 1.048 12 K CA 0.869 57.163 56.287 0.012 0.000 0.948 12 K CB 0.062 32.570 32.500 0.012 0.000 0.742 12 K HN 0.355 nan 8.250 nan 0.000 0.458 13 D N -0.520 119.892 120.400 0.020 0.000 2.183 13 D HA 0.037 4.677 4.640 0.000 0.000 0.203 13 D C 0.957 177.275 176.300 0.030 0.000 0.969 13 D CA 1.371 55.385 54.000 0.023 0.000 0.842 13 D CB 0.282 41.101 40.800 0.033 0.000 0.957 13 D HN 0.273 nan 8.370 nan 0.000 0.484 14 G N -0.738 108.081 108.800 0.032 0.000 2.280 14 G HA2 0.243 4.203 3.960 0.000 0.000 0.277 14 G HA3 0.243 4.203 3.960 0.000 0.000 0.277 14 G C -0.800 174.121 174.900 0.034 0.000 1.288 14 G CA -0.256 44.869 45.100 0.042 0.000 1.075 14 G HN 0.353 nan 8.290 nan 0.000 0.480 15 A N -0.460 122.382 122.820 0.037 0.000 2.483 15 A HA 0.638 4.958 4.320 0.000 0.000 0.238 15 A C 1.037 178.609 177.584 -0.019 0.000 1.070 15 A CA 1.344 53.375 52.037 -0.010 0.000 0.770 15 A CB -0.287 18.692 19.000 -0.035 0.000 1.008 15 A HN 2.150 nan 8.150 nan 0.000 0.497 16 M N -0.407 119.140 119.600 -0.088 0.000 3.883 16 M HA -0.125 4.356 4.480 0.000 0.000 0.160 16 M C -0.412 175.828 176.300 -0.101 0.000 1.501 16 M CA 0.675 55.897 55.300 -0.131 0.000 1.045 16 M CB -3.003 29.474 32.600 -0.204 0.000 1.332 16 M HN 1.534 nan 8.290 nan 0.000 0.350 17 V N -0.379 119.435 119.914 -0.166 0.000 2.876 17 V HA 0.866 4.986 4.120 0.000 0.000 0.312 17 V C -0.187 175.781 176.094 -0.210 0.000 1.085 17 V CA -1.140 61.092 62.300 -0.112 0.000 0.945 17 V CB 2.578 34.399 31.823 -0.003 0.000 1.017 17 V HN 0.336 nan 8.190 nan 0.000 0.428 18 F N 1.352 121.334 119.950 0.054 0.000 2.412 18 F HA 0.579 5.106 4.527 0.000 0.000 0.348 18 F C 0.894 176.739 175.800 0.074 0.000 1.102 18 F CA 0.081 58.133 58.000 0.087 0.000 1.196 18 F CB 0.992 40.079 39.000 0.145 0.000 1.144 18 F HN 0.593 nan 8.300 nan 0.000 0.541 19 E N 5.022 125.386 120.200 0.273 0.000 2.244 19 E HA 0.260 4.610 4.350 0.000 0.000 0.260 19 E C -2.514 174.196 176.600 0.183 0.000 0.884 19 E CA -2.060 54.450 56.400 0.183 0.000 0.777 19 E CB 2.113 31.886 29.700 0.121 0.000 1.197 19 E HN 0.232 nan 8.360 nan 0.000 0.416 20 P HA 0.081 nan 4.420 nan 0.000 0.274 20 P C -0.149 177.222 177.300 0.118 0.000 1.237 20 P CA -0.095 63.058 63.100 0.089 0.000 0.793 20 P CB 1.236 32.955 31.700 0.031 0.000 0.977 21 A N 1.004 123.890 122.820 0.110 0.000 2.238 21 A HA 0.194 4.514 4.320 0.000 0.000 0.210 21 A C 0.841 178.454 177.584 0.048 0.000 1.179 21 A CA 0.566 52.685 52.037 0.136 0.000 0.827 21 A CB -0.492 18.598 19.000 0.149 0.000 0.856 21 A HN 0.651 nan 8.150 nan 0.000 0.488 22 S N -0.915 114.786 115.700 0.003 0.000 2.541 22 S HA 0.736 5.206 4.470 0.000 0.000 0.280 22 S C -1.314 173.220 174.600 -0.110 0.000 1.112 22 S CA -0.646 57.526 58.200 -0.048 0.000 0.925 22 S CB 1.723 64.904 63.200 -0.033 0.000 1.067 22 S HN 0.421 nan 8.310 nan 0.000 0.479 23 L N 1.809 122.922 121.223 -0.183 0.000 2.470 23 L HA 0.596 4.936 4.340 0.000 0.000 0.268 23 L C -0.880 175.790 176.870 -0.333 0.000 0.964 23 L CA -0.366 54.289 54.840 -0.307 0.000 0.839 23 L CB 2.063 43.867 42.059 -0.425 0.000 1.276 23 L HN 0.951 nan 8.230 nan 0.000 0.403 24 K N 4.398 124.607 120.400 -0.318 0.000 2.240 24 K HA 0.739 5.059 4.320 0.000 0.000 0.271 24 K C -0.999 175.392 176.600 -0.348 0.000 1.018 24 K CA -0.548 55.584 56.287 -0.258 0.000 0.874 24 K CB 1.236 33.649 32.500 -0.147 0.000 1.098 24 K HN 0.547 nan 8.250 nan 0.000 0.458 25 V N 0.483 120.218 119.914 -0.299 0.000 3.074 25 V HA 0.840 4.960 4.120 0.000 0.000 0.314 25 V C -0.459 175.600 176.094 -0.057 0.000 1.117 25 V CA -1.047 61.110 62.300 -0.238 0.000 1.014 25 V CB 1.483 33.121 31.823 -0.307 0.000 1.057 25 V HN 0.831 nan 8.190 nan 0.000 0.438 26 A N 2.544 125.383 122.820 0.032 0.000 2.322 26 A HA 0.812 5.133 4.320 0.000 0.000 0.269 26 A C -2.494 175.134 177.584 0.074 0.000 1.094 26 A CA -1.709 50.361 52.037 0.055 0.000 0.807 26 A CB -0.260 18.782 19.000 0.071 0.000 1.047 26 A HN 0.833 nan 8.150 nan 0.000 0.487 27 P HA 0.231 nan 4.420 nan 0.000 0.262 27 P C 0.991 178.342 177.300 0.086 0.000 1.182 27 P CA 2.027 65.183 63.100 0.093 0.000 0.761 27 P CB 0.589 32.336 31.700 0.079 0.000 0.795 28 G N 1.849 110.708 108.800 0.098 0.000 2.195 28 G HA2 -0.192 3.768 3.960 0.000 0.000 0.246 28 G HA3 -0.192 3.768 3.960 0.000 0.000 0.246 28 G C 0.118 175.069 174.900 0.085 0.000 0.984 28 G CA -0.250 44.895 45.100 0.075 0.000 0.633 28 G HN 0.482 nan 8.290 nan 0.000 0.525 29 D N 1.129 121.603 120.400 0.124 0.000 2.361 29 D HA 0.529 5.169 4.640 0.000 0.000 0.239 29 D C 1.103 177.520 176.300 0.196 0.000 1.200 29 D CA 1.273 55.371 54.000 0.163 0.000 0.915 29 D CB 1.007 41.969 40.800 0.271 0.000 1.170 29 D HN 0.584 nan 8.370 nan 0.000 0.444 30 T N -3.022 111.645 114.554 0.189 0.000 2.916 30 T HA 0.689 5.039 4.350 0.000 0.000 0.292 30 T C -0.673 174.142 174.700 0.192 0.000 1.055 30 T CA -0.831 61.373 62.100 0.173 0.000 1.009 30 T CB 1.264 70.154 68.868 0.037 0.000 1.118 30 T HN 0.047 nan 8.240 nan 0.000 0.497 31 V N 1.573 121.579 119.914 0.152 0.000 2.638 31 V HA 0.598 4.718 4.120 0.000 0.000 0.306 31 V C -0.136 175.844 176.094 -0.191 0.000 1.052 31 V CA -0.789 61.463 62.300 -0.079 0.000 0.885 31 V CB 2.100 33.738 31.823 -0.308 0.000 0.999 31 V HN 1.145 nan 8.190 nan 0.000 0.424 32 T N 4.932 119.338 114.554 -0.246 0.000 2.770 32 T HA 0.604 4.954 4.350 0.000 0.000 0.283 32 T C -0.590 173.961 174.700 -0.249 0.000 0.988 32 T CA -0.062 61.945 62.100 -0.155 0.000 0.957 32 T CB 0.415 69.230 68.868 -0.087 0.000 0.930 32 T HN 0.312 nan 8.240 nan 0.000 0.443 33 F N 3.413 123.406 119.950 0.072 0.000 2.421 33 F HA 0.478 5.005 4.527 0.000 0.000 0.358 33 F C 0.526 176.374 175.800 0.080 0.000 1.115 33 F CA -0.844 57.219 58.000 0.105 0.000 1.160 33 F CB 0.403 39.533 39.000 0.217 0.000 1.123 33 F HN 0.345 nan 8.300 nan 0.000 0.508 34 I N 6.025 126.658 120.570 0.106 0.000 2.390 34 I HA 0.281 4.451 4.170 0.000 0.000 0.283 34 I C -2.455 173.755 176.117 0.155 0.000 1.016 34 I CA -2.370 58.964 61.300 0.057 0.000 1.151 34 I CB 1.522 39.428 38.000 -0.156 0.000 1.293 34 I HN 0.262 nan 8.210 nan 0.000 0.458 35 P HA 0.100 nan 4.420 nan 0.000 0.266 35 P C 0.466 177.881 177.300 0.193 0.000 1.215 35 P CA 0.101 63.316 63.100 0.191 0.000 0.763 35 P CB 0.801 32.622 31.700 0.201 0.000 0.806 36 T N 0.530 115.194 114.554 0.182 0.000 2.894 36 T HA 0.018 4.368 4.350 0.000 0.000 0.258 36 T C 0.504 175.276 174.700 0.120 0.000 1.043 36 T CA 1.137 63.324 62.100 0.143 0.000 1.141 36 T CB -0.132 68.790 68.868 0.090 0.000 0.873 36 T HN 0.414 nan 8.240 nan 0.000 0.449 37 D N 1.133 121.626 120.400 0.156 0.000 2.228 37 D HA 0.380 5.020 4.640 0.000 0.000 0.247 37 D C -0.186 176.267 176.300 0.254 0.000 0.995 37 D CA -0.475 53.639 54.000 0.190 0.000 0.903 37 D CB 1.443 42.373 40.800 0.216 0.000 1.205 37 D HN 0.083 nan 8.370 nan 0.000 0.459 38 K N -0.379 120.104 120.400 0.139 0.000 2.258 38 K HA 0.411 4.731 4.320 0.000 0.000 0.264 38 K C 0.843 177.432 176.600 -0.018 0.000 1.007 38 K CA 0.091 56.426 56.287 0.080 0.000 0.941 38 K CB 0.722 33.245 32.500 0.038 0.000 0.966 38 K HN 0.661 nan 8.250 nan 0.000 0.480 39 G N 1.627 110.389 108.800 -0.064 0.000 2.134 39 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 39 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 39 G C -0.438 174.268 174.900 -0.323 0.000 0.993 39 G CA -0.489 44.498 45.100 -0.189 0.000 0.669 39 G HN 0.646 nan 8.290 nan 0.000 0.519 40 H N 0.295 119.391 119.070 0.043 0.000 2.679 40 H HA 0.668 5.224 4.556 0.000 0.000 0.367 40 H C 0.350 175.694 175.328 0.027 0.000 1.162 40 H CA 0.082 56.153 56.048 0.038 0.000 1.181 40 H CB 2.156 31.949 29.762 0.052 0.000 1.693 40 H HN 0.512 nan 8.280 nan 0.000 0.538 41 N N 0.054 118.846 118.700 0.152 0.000 3.316 41 N HA 0.368 5.108 4.740 0.000 0.000 0.300 41 N C -1.611 173.990 175.510 0.153 0.000 1.567 41 N CA -0.672 52.440 53.050 0.103 0.000 0.821 41 N CB 1.955 40.446 38.487 0.007 0.000 1.748 41 N HN 0.360 nan 8.380 nan 0.000 0.603 42 V N -0.587 119.354 119.914 0.044 0.000 2.841 42 V HA 0.688 4.809 4.120 0.000 0.000 0.310 42 V C -1.471 174.571 176.094 -0.087 0.000 1.090 42 V CA -0.380 61.928 62.300 0.014 0.000 0.930 42 V CB 1.601 33.241 31.823 -0.305 0.000 1.014 42 V HN 1.018 nan 8.190 nan 0.000 0.425 43 E N 2.770 122.909 120.200 -0.101 0.000 2.392 43 E HA 0.497 4.847 4.350 0.000 0.000 0.279 43 E C -1.046 175.336 176.600 -0.363 0.000 0.964 43 E CA -0.745 55.520 56.400 -0.225 0.000 0.777 43 E CB 1.991 31.600 29.700 -0.151 0.000 1.249 43 E HN 0.685 nan 8.360 nan 0.000 0.449 44 T N 0.296 114.466 114.554 -0.641 0.000 2.926 44 T HA 0.351 4.701 4.350 0.000 0.000 0.307 44 T C 0.724 175.284 174.700 -0.233 0.000 1.059 44 T CA -0.462 61.337 62.100 -0.502 0.000 1.122 44 T CB 0.162 68.679 68.868 -0.585 0.000 0.972 44 T HN 0.400 nan 8.240 nan 0.000 0.545 45 I N 2.108 122.596 120.570 -0.137 0.000 2.441 45 I HA 0.185 4.355 4.170 0.000 0.000 0.287 45 I C 1.103 177.175 176.117 -0.075 0.000 1.049 45 I CA -0.746 60.510 61.300 -0.075 0.000 1.381 45 I CB 0.793 38.775 38.000 -0.031 0.000 1.409 45 I HN 0.694 nan 8.210 nan 0.000 0.523 46 K N 5.230 125.594 120.400 -0.061 0.000 2.476 46 K HA -0.128 4.193 4.320 0.000 0.000 0.273 46 K C 1.083 177.656 176.600 -0.044 0.000 1.056 46 K CA 1.222 57.479 56.287 -0.050 0.000 1.150 46 K CB -0.043 32.436 32.500 -0.035 0.000 0.838 46 K HN 1.009 nan 8.250 nan 0.000 0.486 47 G N 3.862 112.633 108.800 -0.048 0.000 2.184 47 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 47 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 47 G C 0.446 175.313 174.900 -0.055 0.000 0.975 47 G CA 0.504 45.577 45.100 -0.045 0.000 0.642 47 G HN 0.634 nan 8.290 nan 0.000 0.536 48 M N 0.646 120.208 119.600 -0.063 0.000 2.771 48 M HA 0.431 4.911 4.480 0.000 0.000 0.341 48 M C 0.463 176.700 176.300 -0.106 0.000 1.226 48 M CA 0.099 55.359 55.300 -0.066 0.000 0.955 48 M CB 0.141 32.716 32.600 -0.040 0.000 1.318 48 M HN 0.482 nan 8.290 nan 0.000 0.514 49 I N -3.299 117.182 120.570 -0.150 0.000 2.828 49 I HA 0.736 4.906 4.170 0.000 0.000 0.302 49 I C -2.886 173.060 176.117 -0.284 0.000 1.101 49 I CA -2.506 58.618 61.300 -0.294 0.000 1.031 49 I CB 1.730 39.621 38.000 -0.181 0.000 1.231 49 I HN -0.149 nan 8.210 nan 0.000 0.427 50 P HA 0.136 nan 4.420 nan 0.000 0.270 50 P C -1.193 176.034 177.300 -0.122 0.000 1.223 50 P CA -0.025 62.931 63.100 -0.241 0.000 0.785 50 P CB 0.345 31.890 31.700 -0.259 0.000 0.923 51 D N 0.446 120.805 120.400 -0.069 0.000 2.455 51 D HA 0.280 4.920 4.640 0.000 0.000 0.241 51 D C 1.601 177.897 176.300 -0.008 0.000 1.138 51 D CA 1.678 55.659 54.000 -0.031 0.000 0.877 51 D CB 0.007 40.794 40.800 -0.020 0.000 1.187 51 D HN 0.658 nan 8.370 nan 0.000 0.451 52 G N 0.685 109.491 108.800 0.009 0.000 2.241 52 G HA2 -0.167 3.794 3.960 0.000 0.000 0.244 52 G HA3 -0.167 3.794 3.960 0.000 0.000 0.244 52 G C 0.466 175.404 174.900 0.063 0.000 0.998 52 G CA 0.270 45.391 45.100 0.035 0.000 0.621 52 G HN 0.867 nan 8.290 nan 0.000 0.519 53 A N 0.177 123.036 122.820 0.065 0.000 2.279 53 A HA 0.719 5.039 4.320 0.000 0.000 0.303 53 A C 0.199 177.846 177.584 0.106 0.000 1.108 53 A CA -0.198 51.924 52.037 0.141 0.000 0.830 53 A CB 0.653 19.769 19.000 0.194 0.000 1.106 53 A HN 0.263 nan 8.150 nan 0.000 0.493 54 E N 0.198 120.484 120.200 0.143 0.000 2.212 54 E HA 0.535 4.885 4.350 0.000 0.000 0.270 54 E C 0.047 176.733 176.600 0.144 0.000 0.956 54 E CA -0.458 56.011 56.400 0.114 0.000 0.825 54 E CB 2.004 31.766 29.700 0.103 0.000 1.167 54 E HN 0.762 nan 8.360 nan 0.000 0.400 55 A N 1.974 124.834 122.820 0.066 0.000 2.346 55 A HA 0.579 4.899 4.320 0.000 0.000 0.252 55 A C -0.443 177.194 177.584 0.089 0.000 1.089 55 A CA -0.099 51.924 52.037 -0.024 0.000 0.797 55 A CB -0.025 18.939 19.000 -0.062 0.000 1.047 55 A HN 0.512 nan 8.150 nan 0.000 0.494 56 F N -1.888 118.075 119.950 0.022 0.000 2.668 56 F HA 0.799 5.327 4.527 0.000 0.000 0.309 56 F C -0.851 174.896 175.800 -0.089 0.000 1.117 56 F CA -1.098 56.913 58.000 0.018 0.000 0.951 56 F CB 1.662 40.737 39.000 0.125 0.000 1.323 56 F HN 0.622 nan 8.300 nan 0.000 0.451 57 K N 1.651 122.103 120.400 0.085 0.000 2.535 57 K HA 0.606 4.926 4.320 0.000 0.000 0.251 57 K C -1.202 175.156 176.600 -0.403 0.000 0.942 57 K CA -0.503 55.705 56.287 -0.131 0.000 0.798 57 K CB 2.182 34.631 32.500 -0.085 0.000 1.267 57 K HN 1.057 nan 8.250 nan 0.000 0.434 58 S N 2.394 117.757 115.700 -0.561 0.000 2.713 58 S HA 0.492 4.962 4.470 0.000 0.000 0.283 58 S C -0.315 174.177 174.600 -0.180 0.000 1.161 58 S CA -0.830 57.028 58.200 -0.570 0.000 0.999 58 S CB 1.254 64.104 63.200 -0.583 0.000 1.039 58 S HN 0.570 nan 8.310 nan 0.000 0.548 59 K N 0.361 120.720 120.400 -0.068 0.000 2.098 59 K HA 0.386 4.706 4.320 0.000 0.000 0.257 59 K C -0.134 176.468 176.600 0.003 0.000 0.999 59 K CA -0.784 55.494 56.287 -0.015 0.000 0.924 59 K CB 0.358 32.871 32.500 0.021 0.000 1.028 59 K HN 0.470 nan 8.250 nan 0.000 0.466 60 I N 3.604 124.172 120.570 -0.003 0.000 2.826 60 I HA -0.191 3.979 4.170 0.000 0.000 0.295 60 I C 0.517 176.657 176.117 0.038 0.000 1.213 60 I CA 0.917 62.221 61.300 0.006 0.000 1.436 60 I CB -0.514 37.470 38.000 -0.026 0.000 1.348 60 I HN 0.767 nan 8.210 nan 0.000 0.570 61 N N 2.673 121.416 118.700 0.072 0.000 2.965 61 N HA -0.219 4.521 4.740 0.000 0.000 0.232 61 N C 0.393 175.966 175.510 0.105 0.000 0.913 61 N CA 1.062 54.167 53.050 0.092 0.000 0.981 61 N CB -0.912 37.614 38.487 0.066 0.000 1.077 61 N HN 0.802 nan 8.380 nan 0.000 0.589 62 E N 1.182 121.449 120.200 0.112 0.000 2.259 62 E HA 0.177 4.527 4.350 0.000 0.000 0.281 62 E C -0.456 176.256 176.600 0.186 0.000 1.027 62 E CA -0.512 55.971 56.400 0.137 0.000 0.838 62 E CB 0.490 30.277 29.700 0.146 0.000 1.066 62 E HN 0.048 nan 8.360 nan 0.000 0.401 63 N N 3.336 122.137 118.700 0.169 0.000 2.475 63 N HA 0.065 4.805 4.740 0.000 0.000 0.267 63 N C -1.412 174.239 175.510 0.234 0.000 1.169 63 N CA 0.333 53.490 53.050 0.177 0.000 0.947 63 N CB 0.351 38.902 38.487 0.106 0.000 1.061 63 N HN 0.423 nan 8.380 nan 0.000 0.466 64 Y N 0.988 121.360 120.300 0.119 0.000 2.354 64 Y HA 0.261 4.811 4.550 0.000 0.000 0.330 64 Y C -0.487 175.484 175.900 0.118 0.000 1.011 64 Y CA -0.884 57.278 58.100 0.104 0.000 1.099 64 Y CB 1.246 39.778 38.460 0.119 0.000 1.179 64 Y HN 0.324 nan 8.280 nan 0.000 0.442 65 K N 5.137 125.359 120.400 -0.297 0.000 2.182 65 K HA 0.795 5.115 4.320 0.000 0.000 0.262 65 K C -1.890 174.469 176.600 -0.402 0.000 0.957 65 K CA -0.636 55.518 56.287 -0.222 0.000 0.842 65 K CB 1.258 33.645 32.500 -0.189 0.000 1.099 65 K HN 0.514 nan 8.250 nan 0.000 0.438 66 V N 2.597 122.359 119.914 -0.253 0.000 2.709 66 V HA 0.306 4.426 4.120 0.000 0.000 0.308 66 V C -0.626 175.268 176.094 -0.333 0.000 1.062 66 V CA -0.858 61.160 62.300 -0.470 0.000 0.901 66 V CB 2.223 33.536 31.823 -0.851 0.000 1.003 66 V HN 0.854 nan 8.190 nan 0.000 0.425 67 T N 4.899 119.230 114.554 -0.372 0.000 2.767 67 T HA 0.611 4.961 4.350 0.000 0.000 0.284 67 T C -0.690 173.822 174.700 -0.313 0.000 0.973 67 T CA 0.079 62.069 62.100 -0.182 0.000 0.996 67 T CB 0.246 69.048 68.868 -0.111 0.000 0.927 67 T HN 0.319 nan 8.240 nan 0.000 0.456 68 F N 2.372 122.267 119.950 -0.091 0.000 2.388 68 F HA 0.354 4.881 4.527 0.000 0.000 0.358 68 F C 1.648 177.441 175.800 -0.012 0.000 1.122 68 F CA -0.776 57.154 58.000 -0.117 0.000 1.056 68 F CB 1.589 40.417 39.000 -0.287 0.000 1.155 68 F HN 0.677 nan 8.300 nan 0.000 0.461 69 T N -0.588 114.075 114.554 0.182 0.000 3.058 69 T HA 0.393 4.743 4.350 0.000 0.000 0.247 69 T C 0.857 175.673 174.700 0.194 0.000 0.987 69 T CA 0.181 62.375 62.100 0.155 0.000 1.062 69 T CB -0.114 68.810 68.868 0.093 0.000 1.048 69 T HN 0.475 nan 8.240 nan 0.000 0.468 70 A N 4.457 127.431 122.820 0.256 0.000 2.477 70 A HA 0.567 4.887 4.320 0.000 0.000 0.246 70 A C -2.320 175.424 177.584 0.266 0.000 1.078 70 A CA -1.318 50.852 52.037 0.222 0.000 0.770 70 A CB -0.236 18.878 19.000 0.190 0.000 1.011 70 A HN 0.381 nan 8.150 nan 0.000 0.494 71 P HA 0.525 nan 4.420 nan 0.000 0.279 71 P C 0.379 177.738 177.300 0.098 0.000 1.239 71 P CA 0.767 63.950 63.100 0.139 0.000 0.789 71 P CB 1.354 33.102 31.700 0.079 0.000 0.933 72 G N 0.613 109.481 108.800 0.112 0.000 2.325 72 G HA2 0.254 4.214 3.960 0.000 0.000 0.285 72 G HA3 0.254 4.214 3.960 0.000 0.000 0.285 72 G C -1.032 173.913 174.900 0.076 0.000 1.303 72 G CA -0.228 44.887 45.100 0.025 0.000 0.970 72 G HN 0.564 nan 8.290 nan 0.000 0.490 73 V N -2.601 117.305 119.914 -0.013 0.000 2.732 73 V HA 0.890 5.010 4.120 0.000 0.000 0.310 73 V C -0.888 175.195 176.094 -0.018 0.000 1.053 73 V CA -1.248 61.095 62.300 0.071 0.000 0.957 73 V CB 1.585 33.426 31.823 0.031 0.000 1.018 73 V HN 0.993 nan 8.190 nan 0.000 0.452 74 Y N 1.434 121.760 120.300 0.044 0.000 2.327 74 Y HA 0.724 5.274 4.550 0.000 0.000 0.325 74 Y C 0.767 176.686 175.900 0.031 0.000 0.999 74 Y CA -0.327 57.823 58.100 0.084 0.000 1.195 74 Y CB 1.946 40.556 38.460 0.249 0.000 1.132 74 Y HN 1.025 nan 8.280 nan 0.000 0.455 75 G N 2.359 111.218 108.800 0.099 0.000 2.370 75 G HA2 0.514 4.474 3.960 0.000 0.000 0.272 75 G HA3 0.514 4.474 3.960 0.000 0.000 0.272 75 G C -0.574 174.329 174.900 0.006 0.000 1.208 75 G CA -0.469 44.658 45.100 0.044 0.000 0.856 75 G HN 0.588 nan 8.290 nan 0.000 0.500 76 V N 0.280 120.178 119.914 -0.027 0.000 2.864 76 V HA 0.990 5.110 4.120 0.000 0.000 0.314 76 V C -0.420 175.668 176.094 -0.009 0.000 1.073 76 V CA -1.211 61.020 62.300 -0.115 0.000 0.956 76 V CB 1.729 33.395 31.823 -0.263 0.000 1.023 76 V HN 1.063 nan 8.190 nan 0.000 0.435 77 K N 1.841 122.284 120.400 0.073 0.000 2.495 77 K HA 0.802 5.122 4.320 0.000 0.000 0.268 77 K C -1.419 175.386 176.600 0.343 0.000 1.008 77 K CA -0.635 55.816 56.287 0.272 0.000 0.882 77 K CB 1.807 34.392 32.500 0.142 0.000 1.443 77 K HN 0.867 nan 8.250 nan 0.000 0.447 78 C N 2.056 121.535 119.300 0.299 0.000 2.319 78 C HA 0.389 4.849 4.460 0.000 0.000 0.323 78 C C 1.371 176.405 174.990 0.073 0.000 1.277 78 C CA -0.132 58.997 59.018 0.185 0.000 1.517 78 C CB 0.162 27.971 27.740 0.115 0.000 2.206 78 C HN 0.921 nan 8.230 nan 0.000 0.486 79 T N 5.482 120.041 114.554 0.008 0.000 2.597 79 T HA -0.104 4.247 4.350 0.000 0.000 0.267 79 T C -0.597 174.039 174.700 -0.106 0.000 1.053 79 T CA 2.432 64.505 62.100 -0.045 0.000 1.165 79 T CB -1.018 67.813 68.868 -0.062 0.000 0.863 79 T HN 0.821 nan 8.240 nan 0.000 0.427 80 P HA -0.001 nan 4.420 nan 0.000 0.237 80 P C -0.422 176.646 177.300 -0.386 0.000 1.178 80 P CA 0.960 63.841 63.100 -0.365 0.000 0.766 80 P CB -0.172 31.185 31.700 -0.571 0.000 0.876 81 H N 0.516 119.559 119.070 -0.045 0.000 2.887 81 H HA 0.205 4.761 4.556 0.000 0.000 0.300 81 H C -1.571 173.740 175.328 -0.028 0.000 1.038 81 H CA -2.026 53.988 56.048 -0.058 0.000 1.352 81 H CB 1.687 31.437 29.762 -0.020 0.000 1.473 81 H HN -0.067 nan 8.280 nan 0.000 0.503 82 P HA -0.186 nan 4.420 nan 0.000 0.217 82 P C 0.821 178.278 177.300 0.260 0.000 1.150 82 P CA 1.142 64.279 63.100 0.062 0.000 0.832 82 P CB 0.264 31.929 31.700 -0.058 0.000 0.787 83 F N -1.126 118.869 119.950 0.076 0.000 2.811 83 F HA 0.253 4.780 4.527 0.000 0.000 0.301 83 F C 1.557 177.403 175.800 0.078 0.000 1.151 83 F CA -0.419 57.618 58.000 0.062 0.000 1.412 83 F CB -1.190 37.833 39.000 0.038 0.000 1.113 83 F HN -0.040 nan 8.300 nan 0.000 0.579 84 M N 2.051 121.809 119.600 0.263 0.000 2.151 84 M HA 0.471 4.952 4.480 0.000 0.000 0.349 84 M C -0.831 175.658 176.300 0.315 0.000 1.284 84 M CA -0.239 55.166 55.300 0.176 0.000 1.173 84 M CB 0.054 32.675 32.600 0.036 0.000 1.469 84 M HN -0.081 nan 8.290 nan 0.000 0.439 85 V N 1.807 121.960 119.914 0.398 0.000 3.181 85 V HA 1.120 5.240 4.120 0.000 0.000 0.308 85 V C -0.521 175.812 176.094 0.398 0.000 1.214 85 V CA -0.329 62.218 62.300 0.412 0.000 1.053 85 V CB 1.529 33.481 31.823 0.215 0.000 1.069 85 V HN 0.832 nan 8.190 nan 0.000 0.441 86 G N -0.401 108.494 108.800 0.159 0.000 2.608 86 G HA2 0.662 4.622 3.960 0.000 0.000 0.291 86 G HA3 0.662 4.622 3.960 0.000 0.000 0.291 86 G C -2.027 172.871 174.900 -0.004 0.000 1.425 86 G CA -0.348 44.781 45.100 0.050 0.000 0.787 86 G HN 1.390 nan 8.290 nan 0.000 0.484 87 V N 0.145 120.054 119.914 -0.008 0.000 2.612 87 V HA 0.504 4.624 4.120 0.000 0.000 0.301 87 V C -0.380 175.689 176.094 -0.043 0.000 1.059 87 V CA -0.673 61.630 62.300 0.005 0.000 0.886 87 V CB 1.603 33.434 31.823 0.013 0.000 1.007 87 V HN 0.676 nan 8.190 nan 0.000 0.426 88 V N 4.666 124.554 119.914 -0.043 0.000 2.439 88 V HA 0.474 4.595 4.120 0.000 0.000 0.282 88 V C -0.047 176.005 176.094 -0.069 0.000 1.039 88 V CA -0.358 61.806 62.300 -0.227 0.000 0.913 88 V CB 1.546 32.973 31.823 -0.660 0.000 0.983 88 V HN 0.951 nan 8.190 nan 0.000 0.460 89 Q N 3.392 123.118 119.800 -0.124 0.000 2.316 89 Q HA 0.635 4.975 4.340 0.000 0.000 0.264 89 Q C -1.587 174.388 176.000 -0.041 0.000 0.987 89 Q CA -0.528 55.272 55.803 -0.004 0.000 0.852 89 Q CB 2.152 30.875 28.738 -0.025 0.000 1.287 89 Q HN 0.590 nan 8.270 nan 0.000 0.448 90 V N 4.283 124.257 119.914 0.100 0.000 2.347 90 V HA 0.710 4.830 4.120 0.000 0.000 0.280 90 V C 0.549 176.689 176.094 0.076 0.000 1.021 90 V CA 0.508 62.861 62.300 0.089 0.000 0.847 90 V CB 0.465 32.417 31.823 0.214 0.000 0.990 90 V HN 1.069 nan 8.190 nan 0.000 0.444 91 G N 5.074 113.896 108.800 0.036 0.000 2.782 91 G HA2 -0.132 3.828 3.960 0.000 0.000 0.228 91 G HA3 -0.132 3.828 3.960 0.000 0.000 0.228 91 G C -0.783 174.127 174.900 0.017 0.000 1.372 91 G CA -0.293 44.825 45.100 0.031 0.000 0.862 91 G HN 0.652 nan 8.290 nan 0.000 0.547 92 D N 0.171 120.580 120.400 0.015 0.000 2.440 92 D HA 0.623 5.263 4.640 0.000 0.000 0.258 92 D C 0.984 177.291 176.300 0.011 0.000 1.092 92 D CA 0.689 54.694 54.000 0.008 0.000 1.016 92 D CB 0.988 41.792 40.800 0.006 0.000 1.141 92 D HN 1.991 nan 8.370 nan 0.000 0.552 93 A N 0.477 123.301 122.820 0.006 0.000 2.362 93 A HA -0.116 4.204 4.320 0.000 0.000 0.290 93 A C -2.055 175.534 177.584 0.008 0.000 1.441 93 A CA -0.315 51.725 52.037 0.006 0.000 0.743 93 A CB -1.903 17.100 19.000 0.006 0.000 1.125 93 A HN 0.358 nan 8.150 nan 0.000 0.378 94 P HA 0.413 nan 4.420 nan 0.000 0.271 94 P C 0.779 178.076 177.300 -0.004 0.000 1.216 94 P CA 0.524 63.628 63.100 0.007 0.000 0.776 94 P CB 1.196 32.901 31.700 0.008 0.000 0.881 95 A N 2.929 125.743 122.820 -0.009 0.000 2.195 95 A HA -0.027 4.293 4.320 0.000 0.000 0.210 95 A C 1.152 178.723 177.584 -0.023 0.000 1.165 95 A CA 0.292 52.321 52.037 -0.013 0.000 0.806 95 A CB -0.614 18.380 19.000 -0.010 0.000 0.847 95 A HN 0.677 nan 8.150 nan 0.000 0.482 96 N N -0.084 118.595 118.700 -0.034 0.000 2.389 96 N HA 0.084 4.824 4.740 0.000 0.000 0.260 96 N C 0.683 176.171 175.510 -0.037 0.000 1.191 96 N CA -0.299 52.724 53.050 -0.044 0.000 0.885 96 N CB 0.002 38.446 38.487 -0.071 0.000 1.162 96 N HN 0.127 nan 8.380 nan 0.000 0.512 97 L N 1.309 122.518 121.223 -0.024 0.000 2.043 97 L HA -0.122 4.218 4.340 0.000 0.000 0.212 97 L C 1.933 178.793 176.870 -0.017 0.000 1.075 97 L CA 1.884 56.714 54.840 -0.017 0.000 0.752 97 L CB -0.368 41.684 42.059 -0.011 0.000 0.891 97 L HN 0.121 nan 8.230 nan 0.000 0.432 98 E N -0.615 119.575 120.200 -0.017 0.000 2.268 98 E HA -0.112 4.238 4.350 0.000 0.000 0.195 98 E C 2.206 178.796 176.600 -0.017 0.000 0.995 98 E CA 0.996 57.387 56.400 -0.015 0.000 0.836 98 E CB -0.420 29.272 29.700 -0.013 0.000 0.763 98 E HN 0.579 nan 8.360 nan 0.000 0.491 99 A N 0.882 123.688 122.820 -0.024 0.000 1.933 99 A HA -0.125 4.195 4.320 0.000 0.000 0.218 99 A C 2.525 180.096 177.584 -0.021 0.000 1.175 99 A CA 1.370 53.391 52.037 -0.027 0.000 0.628 99 A CB -0.378 18.598 19.000 -0.040 0.000 0.814 99 A HN 0.151 nan 8.150 nan 0.000 0.444 100 V N -0.429 119.474 119.914 -0.019 0.000 2.331 100 V HA -0.156 3.964 4.120 0.000 0.000 0.242 100 V C 2.364 178.454 176.094 -0.006 0.000 1.034 100 V CA 2.037 64.331 62.300 -0.010 0.000 1.027 100 V CB -0.664 31.156 31.823 -0.005 0.000 0.667 100 V HN 0.476 nan 8.190 nan 0.000 0.457 101 K N 0.561 120.957 120.400 -0.008 0.000 2.057 101 K HA -0.094 4.226 4.320 0.000 0.000 0.207 101 K C 1.972 178.567 176.600 -0.007 0.000 1.049 101 K CA 1.507 57.789 56.287 -0.007 0.000 0.931 101 K CB -0.526 31.970 32.500 -0.008 0.000 0.714 101 K HN 0.538 nan 8.250 nan 0.000 0.440 102 G N 0.278 109.073 108.800 -0.008 0.000 2.920 102 G HA2 0.134 4.094 3.960 0.000 0.000 0.208 102 G HA3 0.134 4.094 3.960 0.000 0.000 0.208 102 G C 0.213 175.109 174.900 -0.007 0.000 1.159 102 G CA 0.149 45.245 45.100 -0.008 0.000 0.784 102 G HN 0.304 nan 8.290 nan 0.000 0.535 103 A N 0.425 123.241 122.820 -0.006 0.000 2.386 103 A HA 0.575 4.895 4.320 0.000 0.000 0.248 103 A C 0.338 177.922 177.584 -0.001 0.000 1.082 103 A CA -0.101 51.934 52.037 -0.003 0.000 0.789 103 A CB 0.498 19.497 19.000 -0.001 0.000 1.025 103 A HN 0.106 nan 8.150 nan 0.000 0.490 104 K N 2.974 123.376 120.400 0.002 0.000 2.484 104 K HA 0.260 4.580 4.320 0.000 0.000 0.226 104 K C -0.853 175.754 176.600 0.012 0.000 1.031 104 K CA -0.295 55.995 56.287 0.005 0.000 1.026 104 K CB 0.539 33.041 32.500 0.004 0.000 1.412 104 K HN 0.668 nan 8.250 nan 0.000 0.492 105 N N 1.822 120.531 118.700 0.014 0.000 2.530 105 N HA 0.448 5.188 4.740 0.000 0.000 0.283 105 N C -2.453 173.075 175.510 0.030 0.000 1.238 105 N CA -1.645 51.423 53.050 0.029 0.000 0.971 105 N CB 0.884 39.391 38.487 0.034 0.000 1.195 105 N HN 0.087 nan 8.380 nan 0.000 0.583 106 P HA 0.047 nan 4.420 nan 0.000 0.265 106 P C 0.741 178.023 177.300 -0.031 0.000 1.187 106 P CA -0.034 63.105 63.100 0.064 0.000 0.766 106 P CB 0.729 32.550 31.700 0.203 0.000 0.820 107 K N 2.491 122.852 120.400 -0.065 0.000 2.052 107 K HA -0.250 4.070 4.320 0.000 0.000 0.215 107 K C 1.710 178.182 176.600 -0.214 0.000 1.053 107 K CA 1.932 58.151 56.287 -0.112 0.000 0.934 107 K CB -0.463 31.977 32.500 -0.100 0.000 0.717 107 K HN 0.346 nan 8.250 nan 0.000 0.450 108 K N 0.856 120.986 120.400 -0.450 0.000 2.057 108 K HA -0.077 4.243 4.320 0.000 0.000 0.207 108 K C 2.032 178.386 176.600 -0.410 0.000 1.049 108 K CA 1.501 57.384 56.287 -0.674 0.000 0.931 108 K CB -0.438 31.048 32.500 -1.689 0.000 0.714 108 K HN 0.179 nan 8.250 nan 0.000 0.440 109 A N 0.235 122.895 122.820 -0.268 0.000 1.877 109 A HA -0.213 4.107 4.320 0.000 0.000 0.216 109 A C 2.200 179.773 177.584 -0.019 0.000 1.186 109 A CA 1.856 53.884 52.037 -0.016 0.000 0.620 109 A CB -0.802 18.266 19.000 0.113 0.000 0.822 109 A HN 0.426 nan 8.150 nan 0.000 0.443 110 Q N 0.409 120.187 119.800 -0.038 0.000 2.084 110 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 110 Q C 1.985 177.965 176.000 -0.032 0.000 0.978 110 Q CA 2.242 58.031 55.803 -0.024 0.000 0.844 110 Q CB -0.411 28.313 28.738 -0.024 0.000 0.898 110 Q HN 0.879 nan 8.270 nan 0.000 0.426 111 E N -0.785 119.378 120.200 -0.061 0.000 2.106 111 E HA -0.207 4.143 4.350 0.000 0.000 0.192 111 E C 1.991 178.573 176.600 -0.031 0.000 0.984 111 E CA 0.883 57.253 56.400 -0.051 0.000 0.806 111 E CB -0.319 29.339 29.700 -0.070 0.000 0.750 111 E HN 0.249 nan 8.360 nan 0.000 0.458 112 R N 0.558 121.042 120.500 -0.027 0.000 2.075 112 R HA -0.011 4.329 4.340 0.000 0.000 0.232 112 R C 2.592 178.908 176.300 0.028 0.000 1.126 112 R CA 1.294 57.401 56.100 0.011 0.000 0.963 112 R CB -0.318 30.005 30.300 0.039 0.000 0.858 112 R HN 0.226 nan 8.270 nan 0.000 0.435 113 L N 0.611 121.849 121.223 0.026 0.000 2.017 113 L HA -0.212 4.128 4.340 0.000 0.000 0.208 113 L C 1.794 178.671 176.870 0.012 0.000 1.073 113 L CA 1.232 56.088 54.840 0.026 0.000 0.745 113 L CB -0.457 41.616 42.059 0.025 0.000 0.894 113 L HN 0.148 nan 8.230 nan 0.000 0.432 114 D N 0.205 120.606 120.400 0.002 0.000 2.117 114 D HA -0.169 4.471 4.640 0.000 0.000 0.197 114 D C 2.224 178.522 176.300 -0.002 0.000 0.987 114 D CA 1.521 55.519 54.000 -0.003 0.000 0.829 114 D CB -0.145 40.650 40.800 -0.009 0.000 0.961 114 D HN 0.313 nan 8.370 nan 0.000 0.460 115 A N 1.081 123.900 122.820 -0.002 0.000 1.908 115 A HA -0.096 4.225 4.320 0.000 0.000 0.218 115 A C 2.327 179.913 177.584 0.003 0.000 1.181 115 A CA 2.420 54.457 52.037 0.000 0.000 0.627 115 A CB -0.802 18.199 19.000 0.001 0.000 0.818 115 A HN 0.244 nan 8.150 nan 0.000 0.445 116 A N -0.228 122.597 122.820 0.009 0.000 1.877 116 A HA -0.070 4.250 4.320 0.000 0.000 0.216 116 A C 2.175 179.757 177.584 -0.004 0.000 1.186 116 A CA 1.549 53.590 52.037 0.007 0.000 0.620 116 A CB -0.651 18.359 19.000 0.017 0.000 0.822 116 A HN 0.484 nan 8.150 nan 0.000 0.443 117 L N -0.905 120.318 121.223 -0.001 0.000 2.083 117 L HA -0.209 4.131 4.340 0.000 0.000 0.209 117 L C 3.068 179.933 176.870 -0.008 0.000 1.083 117 L CA 1.101 55.938 54.840 -0.005 0.000 0.752 117 L CB -0.538 41.520 42.059 -0.003 0.000 0.899 117 L HN 0.459 nan 8.230 nan 0.000 0.433 118 A N -0.107 122.709 122.820 -0.007 0.000 1.929 118 A HA -0.062 4.258 4.320 0.000 0.000 0.216 118 A C 2.514 180.092 177.584 -0.009 0.000 1.176 118 A CA 1.392 53.425 52.037 -0.007 0.000 0.628 118 A CB -0.586 18.410 19.000 -0.006 0.000 0.816 118 A HN 0.372 nan 8.150 nan 0.000 0.444 119 A N -0.272 122.542 122.820 -0.010 0.000 2.019 119 A HA 0.035 4.355 4.320 0.000 0.000 0.219 119 A C 1.853 179.425 177.584 -0.020 0.000 1.164 119 A CA 1.215 53.244 52.037 -0.013 0.000 0.644 119 A CB -0.544 18.449 19.000 -0.011 0.000 0.805 119 A HN 0.461 nan 8.150 nan 0.000 0.449 120 L N -0.927 120.282 121.223 -0.023 0.000 2.650 120 L HA 0.160 4.500 4.340 0.000 0.000 0.235 120 L C 1.606 178.463 176.870 -0.022 0.000 1.149 120 L CA 0.509 55.330 54.840 -0.031 0.000 0.887 120 L CB -0.344 41.694 42.059 -0.035 0.000 1.021 120 L HN 0.572 nan 8.230 nan 0.000 0.441 121 G N -0.584 108.206 108.800 -0.016 0.000 2.143 121 G HA2 -0.249 3.711 3.960 0.000 0.000 0.249 121 G HA3 -0.249 3.711 3.960 0.000 0.000 0.249 121 G C 0.234 175.129 174.900 -0.009 0.000 0.981 121 G CA -0.106 44.987 45.100 -0.012 0.000 0.665 121 G HN 0.395 nan 8.290 nan 0.000 0.528 122 N N 0.000 118.695 118.700 -0.009 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 122 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667